============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 6 1.000 17.758 40.779 22.291 -99.200 -91.000 HIS 12 0.900 17.010 50.519 12.121 -99.200 -91.000 PHE 15 1.000 3.571 57.499 14.579 -99.200 -91.000 HIS 37 0.900 15.751 42.069 35.726 -99.200 -91.000 TRP 40 1.040 12.408 49.331 26.011 -99.200 -91.000 TRP6 40 1.020 12.887 49.101 23.713 -99.200 -91.000 TYR 51 0.840 8.765 57.565 26.938 -99.200 -91.000 TYR 72 0.840 13.496 54.997 21.291 -99.200 -91.000 PHE 80 1.000 20.277 30.427 34.654 -99.200 -91.000 PHE 92 1.000 8.254 60.611 15.836 -99.200 -91.000 TYR 94 0.840 8.709 66.295 9.638 -99.200 -91.000 PHE 98 1.000 7.352 74.213 -1.393 -99.200 -91.000 HIS 123 0.900 12.951 67.355 3.836 -99.200 -91.000 TYR 129 0.840 13.400 67.470 -4.362 -99.200 -91.000 TRP 131 1.040 11.208 72.017 -10.405 -99.200 -91.000 TRP6 131 1.020 10.967 74.236 -9.620 -99.200 -91.000 PHE 133 1.000 7.234 76.457 -19.061 -99.200 -91.000 TYR 136 0.840 -0.017 71.369 -20.675 -99.200 -91.000 TYR 139 0.840 11.285 66.853 -23.452 -99.200 -91.000 PHE 145 1.000 19.755 67.252 -13.650 -99.200 -91.000 TYR 154 0.840 20.329 72.725 -10.874 -99.200 -91.000 TYR 166 0.840 9.439 77.559 -15.430 -99.200 -91.000 HIS 177 0.900 1.330 64.862 1.552 -99.200 -91.000 TYR 197 0.840 27.651 81.631 -19.884 -99.200 -91.000 PHE 205 1.000 30.930 63.223 -9.431 -99.200 -91.000 PHE 222 1.000 21.871 70.432 -17.060 -99.200 -91.000 TRP 233 1.040 27.519 61.300 -16.383 -99.200 -91.000 TRP6 233 1.020 27.954 61.910 -14.145 -99.200 -91.000 HIS 248 0.900 17.309 63.189 -16.150 -99.200 -91.000 PHE 259 1.000 29.376 51.412 -6.341 -99.200 -91.000 TYR 267 0.840 32.441 56.044 -11.613 -99.200 -91.000 PHE 286 1.000 31.875 47.169 -2.165 -99.200 -91.000 TYR 287 0.840 28.993 52.268 2.943 -99.200 -91.000 TRP 292 1.040 26.342 38.501 13.265 -99.200 -91.000 TRP6 292 1.020 28.467 38.617 14.293 -99.200 -91.000 HIS 300 0.900 24.034 23.610 27.835 -99.200 -91.000 PHE 308 1.000 39.361 29.411 19.557 -99.200 -91.000 TRP 309 1.040 31.326 30.600 22.238 -99.200 -91.000 TRP6 309 1.020 30.418 31.386 24.290 -99.200 -91.000 TYR 321 0.840 35.455 39.795 14.203 -99.200 -91.000 TRP 323 1.040 34.978 38.330 21.996 -99.200 -91.000 TRP6 323 1.020 33.680 36.353 21.779 -99.200 -91.000 TYR 356 0.840 30.799 34.631 28.304 -99.200 -91.000 HIS 364 0.900 31.007 52.680 6.085 -99.200 -91.000 PHE 368 1.000 25.373 44.833 19.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kldA1 GLY 23 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 3kldA1 GLY 23 HA3 -0.08 -0.09 0.21 -0.51 4.01 3.55 3kldA1 SER 24 H -0.08 0.64 0.26 -0.55 8.46 8.73 3kldA1 SER 24 HA -0.45 0.01 0.36 -0.75 4.49 3.65 3kldA1 SER 24 HB2 -0.09 -0.00 0.07 -0.04 3.95 3.89 3kldA1 SER 24 HB3 -0.10 0.14 -0.08 -0.04 3.93 3.85 3kldA1 GLY 25 H -0.15 0.09 0.02 -0.55 8.43 7.84 3kldA1 GLY 25 HA2 0.14 -0.01 0.37 -0.51 4.01 4.00 3kldA1 GLY 25 HA3 0.04 0.05 0.13 -0.51 4.01 3.73 3kldA1 PRO 26 HA -0.10 0.20 0.22 -0.51 4.44 4.24 3kldA1 PRO 26 HB2 -0.31 -0.02 -0.27 -0.04 2.28 1.64 3kldA1 PRO 26 HB3 -0.21 0.00 -0.22 -0.04 2.02 1.55 3kldA1 PRO 26 HG2 -0.16 0.02 -0.10 -0.04 2.03 1.75 3kldA1 PRO 26 HG3 -0.14 -0.03 -0.19 -0.04 2.03 1.63 3kldA1 PRO 26 HD2 -0.04 0.06 -0.10 -0.04 3.68 3.56 3kldA1 PRO 26 HD3 -0.00 0.02 0.05 -0.04 3.65 3.68 3kldA1 VAL 27 H -0.13 0.54 0.24 -0.55 8.24 8.34 3kldA1 VAL 27 HA -0.14 0.10 0.73 -0.75 4.13 4.07 3kldA1 VAL 27 HB -0.04 -0.00 0.11 -0.04 2.12 2.15 3kldA1 VAL 27 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.79 3kldA1 VAL 27 HG23 -0.04 0.05 -0.16 -0.04 0.95 0.76 3kldA1 PHE 28 H -0.04 0.16 0.05 -0.55 8.34 7.97 3kldA1 PHE 28 HA -0.04 0.08 0.54 -0.75 4.62 4.45 3kldA1 PHE 28 HB2 -0.04 0.02 0.10 -0.04 3.15 3.19 3kldA1 PHE 28 HB3 -0.03 -0.04 -0.17 -0.04 3.06 2.77 3kldA1 PHE 28 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 3kldA1 PHE 28 HE2 -0.17 0.07 -0.24 -0.04 7.38 7.00 3kldA1 PHE 28 HZ -0.21 0.03 -0.42 -0.04 7.32 6.67 3kldA1 VAL 29 H 0.12 0.56 0.39 -0.55 8.24 8.75 3kldA1 VAL 29 HA 0.06 0.13 0.71 -0.75 4.13 4.27 3kldA1 VAL 29 HB 0.05 0.00 -0.18 -0.04 2.12 1.96 3kldA1 VAL 29 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 3kldA1 VAL 29 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 3kldA1 GLN 30 H 0.13 0.53 0.08 -0.55 8.47 8.67 3kldA1 GLN 30 HA 0.03 0.18 0.61 -0.75 4.36 4.43 3kldA1 GLN 30 HB2 0.05 0.02 -0.21 -0.04 2.15 1.97 3kldA1 GLN 30 HB3 0.07 -0.22 0.16 -0.04 2.02 1.98 3kldA1 GLN 30 HG2 0.03 0.05 -0.11 -0.04 2.40 2.33 3kldA1 GLN 30 HG3 0.03 0.09 0.06 -0.04 2.39 2.53 3kldA1 GLN 30 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3kldA1 GLN 30 HE22 0.02 0.04 -0.04 -0.04 7.69 7.67 3kldA1 GLU 31 H -0.04 0.16 -0.08 -0.55 8.60 8.09 3kldA1 GLU 31 HA -0.31 0.09 0.51 -0.75 4.29 3.82 3kldA1 GLU 31 HB2 -0.37 -0.05 0.04 -0.04 2.09 1.67 3kldA1 GLU 31 HB3 -0.26 0.06 -0.02 -0.04 1.99 1.72 3kldA1 GLU 31 HG2 -0.63 0.16 0.06 -0.04 2.34 1.88 3kldA1 GLU 31 HG3 -2.14 -0.04 0.05 -0.04 2.34 0.17 3kldA1 PRO 32 HA 0.08 -0.01 0.40 -0.51 4.44 4.40 3kldA1 PRO 32 HB2 -0.02 0.05 -0.08 -0.04 2.28 2.18 3kldA1 PRO 32 HB3 0.24 -0.02 -0.01 -0.04 2.02 2.19 3kldA1 PRO 32 HG2 -0.20 -0.05 0.11 -0.04 2.03 1.86 3kldA1 PRO 32 HG3 -0.14 0.09 0.11 -0.04 2.03 2.06 3kldA1 PRO 32 HD2 -0.46 -0.03 0.22 -0.04 3.68 3.37 3kldA1 PRO 32 HD3 -0.19 0.10 0.28 -0.04 3.65 3.80 3kldA1 SER 33 H -0.01 0.06 0.21 -0.55 8.46 8.18 3kldA1 SER 33 HA -0.17 0.17 0.94 -0.75 4.49 4.67 3kldA1 SER 33 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 3kldA1 SER 33 HB3 -0.03 0.00 0.12 -0.04 3.93 3.98 3kldA1 HIS 34 H -0.36 0.11 0.18 -0.55 8.41 7.78 3kldA1 HIS 34 HA 0.03 0.06 0.56 -0.75 4.63 4.53 3kldA1 HIS 34 HB2 0.02 -0.02 0.13 -0.04 3.26 3.35 3kldA1 HIS 34 HB3 0.03 0.07 0.09 -0.04 3.20 3.35 3kldA1 HIS 34 HD2 0.02 0.01 0.10 -0.04 6.97 7.05 3kldA1 HIS 34 HE1 0.04 0.05 0.00 -0.04 7.75 7.80 3kldA1 VAL 35 H 0.09 0.55 0.36 -0.55 8.24 8.70 3kldA1 VAL 35 HA 0.03 0.16 1.02 -0.75 4.13 4.59 3kldA1 VAL 35 HB -0.06 -0.07 0.14 -0.04 2.12 2.09 3kldA1 VAL 35 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 3kldA1 VAL 35 HG23 -0.04 0.13 -0.01 -0.04 0.95 0.99 3kldA1 MET 36 H 0.02 0.23 0.14 -0.55 8.47 8.31 3kldA1 MET 36 HA 0.02 0.18 0.98 -0.75 4.52 4.95 3kldA1 MET 36 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 3kldA1 MET 36 HB3 0.01 0.02 0.16 -0.04 2.03 2.17 3kldA1 MET 36 HG2 0.00 0.01 -0.06 -0.04 2.63 2.54 3kldA1 MET 36 HG3 0.00 0.01 -0.27 -0.04 2.56 2.26 3kldA1 MET 36 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 3kldA1 PHE 37 H 0.01 0.77 0.27 -0.55 8.34 8.84 3kldA1 PHE 37 HA -0.11 0.21 0.90 -0.75 4.62 4.86 3kldA1 PHE 37 HB2 -0.33 -0.03 -0.08 -0.04 3.15 2.67 3kldA1 PHE 37 HB3 -0.62 -0.04 0.05 -0.04 3.06 2.41 3kldA1 PHE 37 HD2 -0.15 -0.10 -0.18 -0.04 7.28 6.81 3kldA1 PHE 37 HE2 0.01 0.08 -0.08 -0.04 7.38 7.34 3kldA1 PHE 37 HZ -0.01 0.33 0.00 -0.04 7.32 7.60 3kldA1 PRO 38 HA -0.05 0.17 0.73 -0.51 4.44 4.78 3kldA1 PRO 38 HB2 -0.24 -0.03 -0.01 -0.04 2.28 1.96 3kldA1 PRO 38 HB3 -0.11 0.06 0.06 -0.04 2.02 1.98 3kldA1 PRO 38 HG2 -0.22 0.02 0.10 -0.04 2.03 1.89 3kldA1 PRO 38 HG3 -0.13 0.09 0.03 -0.04 2.03 1.98 3kldA1 PRO 38 HD2 -0.73 0.06 0.25 -0.04 3.68 3.22 3kldA1 PRO 38 HD3 -0.22 0.33 0.21 -0.04 3.65 3.92 3kldA1 LEU 39 H 0.12 0.51 0.19 -0.55 8.37 8.64 3kldA1 LEU 39 HA 0.32 0.06 0.16 -0.75 4.35 4.14 3kldA1 LEU 39 HB2 0.25 0.02 -0.05 -0.04 1.64 1.82 3kldA1 LEU 39 HB3 0.10 0.00 -0.02 -0.04 1.64 1.67 3kldA1 LEU 39 HG 0.30 -0.03 -0.03 -0.04 1.64 1.85 3kldA1 LEU 39 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.51 3kldA1 LEU 39 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 3kldA1 ASP 40 H -0.02 0.06 -0.24 -0.55 8.40 7.66 3kldA1 ASP 40 HA -0.01 0.21 0.73 -0.75 4.63 4.80 3kldA1 ASP 40 HB2 -0.07 -0.04 0.11 -0.04 2.71 2.66 3kldA1 ASP 40 HB3 -0.06 0.04 0.19 -0.04 2.70 2.83 3kldA1 SER 41 H -0.16 0.34 -0.69 -0.55 8.46 7.41 3kldA1 SER 41 HA -0.15 0.05 0.54 -0.75 4.49 4.17 3kldA1 SER 41 HB2 -0.60 0.20 0.19 -0.04 3.95 3.69 3kldA1 SER 41 HB3 -0.42 0.11 0.07 -0.04 3.93 3.65 3kldA1 GLU 42 H -0.08 0.01 0.20 -0.55 8.60 8.18 3kldA1 GLU 42 HA -0.01 0.26 0.85 -0.75 4.29 4.64 3kldA1 GLU 42 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.02 3kldA1 GLU 42 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 3kldA1 GLU 42 HG2 -0.00 -0.04 0.11 -0.04 2.34 2.36 3kldA1 GLU 42 HG3 -0.01 0.06 0.09 -0.04 2.34 2.44 3kldA1 GLU 43 H -0.01 -0.02 0.15 -0.55 8.60 8.17 3kldA1 GLU 43 HA 0.05 0.11 0.82 -0.75 4.29 4.51 3kldA1 GLU 43 HB2 0.06 -0.04 0.24 -0.04 2.09 2.31 3kldA1 GLU 43 HB3 0.18 0.14 0.14 -0.04 1.99 2.41 3kldA1 GLU 43 HG2 0.04 0.03 0.07 -0.04 2.34 2.44 3kldA1 GLU 43 HG3 0.05 -0.00 0.07 -0.04 2.34 2.41 3kldA1 LYS 44 H 0.06 0.18 0.16 -0.55 8.42 8.27 3kldA1 LYS 44 HA 0.10 0.18 0.53 -0.75 4.32 4.37 3kldA1 LYS 44 HB2 0.02 -0.01 0.22 -0.04 1.87 2.06 3kldA1 LYS 44 HB3 0.03 0.06 0.13 -0.04 1.79 1.98 3kldA1 LYS 44 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 3kldA1 LYS 44 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 3kldA1 LYS 44 HD2 0.02 0.04 0.07 -0.04 1.69 1.78 3kldA1 LYS 44 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 3kldA1 LYS 44 HE2 0.00 -0.00 -0.09 -0.04 2.99 2.86 3kldA1 LYS 44 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 3kldA1 LYS 45 H 0.13 0.11 -0.88 -0.55 8.42 7.22 3kldA1 LYS 45 HA -0.08 0.46 0.99 -0.75 4.32 4.95 3kldA1 LYS 45 HB2 -0.03 0.04 -0.11 -0.04 1.87 1.73 3kldA1 LYS 45 HB3 -0.01 0.01 -0.24 -0.04 1.79 1.51 3kldA1 LYS 45 HG2 0.03 -0.18 -0.09 -0.04 1.46 1.18 3kldA1 LYS 45 HG3 0.02 0.01 -0.14 -0.04 1.46 1.31 3kldA1 LYS 45 HD2 -0.01 0.03 -0.15 -0.04 1.69 1.53 3kldA1 LYS 45 HD3 0.00 -0.00 -0.12 -0.04 1.68 1.52 3kldA1 LYS 45 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3kldA1 LYS 45 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 3kldA1 VAL 46 H -0.18 0.45 0.27 -0.55 8.24 8.24 3kldA1 VAL 46 HA -0.04 0.17 0.83 -0.75 4.13 4.35 3kldA1 VAL 46 HB -0.63 0.02 -0.06 -0.04 2.12 1.42 3kldA1 VAL 46 HG13 -0.34 0.00 -0.09 -0.04 0.97 0.51 3kldA1 VAL 46 HG23 -0.19 0.01 -0.14 -0.04 0.95 0.58 3kldA1 LYS 47 H -0.08 0.21 0.12 -0.55 8.42 8.11 3kldA1 LYS 47 HA -0.16 0.32 1.05 -0.75 4.32 4.77 3kldA1 LYS 47 HB2 -0.05 -0.03 -0.14 -0.04 1.87 1.61 3kldA1 LYS 47 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 3kldA1 LYS 47 HG2 -0.05 -0.02 -0.44 -0.04 1.46 0.90 3kldA1 LYS 47 HG3 -0.07 0.05 -0.20 -0.04 1.46 1.20 3kldA1 LYS 47 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.50 3kldA1 LYS 47 HD3 -0.01 -0.02 -0.15 -0.04 1.68 1.46 3kldA1 LYS 47 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.82 3kldA1 LYS 47 HE3 -0.01 0.02 -0.15 -0.04 2.99 2.81 3kldA1 LEU 48 H -0.32 0.78 0.23 -0.55 8.37 8.51 3kldA1 LEU 48 HA -0.15 0.14 0.85 -0.75 4.35 4.44 3kldA1 LEU 48 HB2 -0.97 -0.02 0.16 -0.04 1.64 0.77 3kldA1 LEU 48 HB3 -0.44 0.04 0.00 -0.04 1.64 1.19 3kldA1 LEU 48 HG -0.50 -0.05 -0.29 -0.04 1.64 0.76 3kldA1 LEU 48 HD13 -1.44 -0.00 -0.08 -0.04 0.93 -0.63 3kldA1 LEU 48 HD23 -0.22 0.01 -0.04 -0.04 0.89 0.61 3kldA1 SER 49 H 0.06 0.14 0.06 -0.55 8.46 8.17 3kldA1 SER 49 HA 0.13 0.03 0.36 -0.75 4.49 4.25 3kldA1 SER 49 HB2 0.07 0.02 -0.17 -0.04 3.95 3.83 3kldA1 SER 49 HB3 0.08 0.00 -0.08 -0.04 3.93 3.89 3kldA1 CYS 50 H 0.24 0.13 -0.13 -0.55 8.50 8.19 3kldA1 CYS 50 HA 0.10 0.18 0.34 -0.75 4.58 4.44 3kldA1 CYS 50 HB2 -0.16 0.05 -0.03 -0.04 2.97 2.80 3kldA1 CYS 50 HB3 0.19 0.25 0.06 -0.04 2.97 3.42 3kldA1 GLU 51 H 0.11 0.49 0.16 -0.55 8.60 8.82 3kldA1 GLU 51 HA 0.07 0.32 0.93 -0.75 4.29 4.86 3kldA1 GLU 51 HB2 0.07 0.01 0.07 -0.04 2.09 2.19 3kldA1 GLU 51 HB3 0.07 -0.12 0.07 -0.04 1.99 1.97 3kldA1 GLU 51 HG2 0.04 0.01 -0.11 -0.04 2.34 2.24 3kldA1 GLU 51 HG3 0.05 0.11 0.08 -0.04 2.34 2.53 3kldA1 VAL 52 H 0.02 0.34 0.17 -0.55 8.24 8.22 3kldA1 VAL 52 HA -0.02 0.12 0.98 -0.75 4.13 4.45 3kldA1 VAL 52 HB -0.08 0.03 -0.14 -0.04 2.12 1.89 3kldA1 VAL 52 HG13 -0.26 -0.00 -0.37 -0.04 0.97 0.30 3kldA1 VAL 52 HG23 -0.10 -0.00 -0.51 -0.04 0.95 0.30 3kldA1 LYS 53 H -0.06 0.73 0.30 -0.55 8.42 8.84 3kldA1 LYS 53 HA -0.01 0.18 1.04 -0.75 4.32 4.77 3kldA1 LYS 53 HB2 0.00 -0.02 -0.09 -0.04 1.87 1.72 3kldA1 LYS 53 HB3 -0.01 0.01 0.07 -0.04 1.79 1.81 3kldA1 LYS 53 HG2 -0.00 -0.03 -0.09 -0.04 1.46 1.30 3kldA1 LYS 53 HG3 -0.01 0.03 -0.34 -0.04 1.46 1.09 3kldA1 LYS 53 HD2 0.00 0.05 0.07 -0.04 1.69 1.77 3kldA1 LYS 53 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3kldA1 LYS 53 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 3kldA1 LYS 53 HE3 0.00 0.01 -0.14 -0.04 2.99 2.83 3kldA1 GLY 54 H -0.01 0.29 0.17 -0.55 8.43 8.33 3kldA1 GLY 54 HA2 -0.01 0.16 0.18 -0.51 4.01 3.83 3kldA1 GLY 54 HA3 -0.00 0.07 0.15 -0.51 4.01 3.71 3kldA1 ASN 55 H 0.04 0.41 0.09 -0.55 8.53 8.52 3kldA1 ASN 55 HA 0.06 -0.05 0.52 -0.75 4.76 4.53 3kldA1 ASN 55 HB2 0.03 0.06 0.14 -0.04 2.88 3.07 3kldA1 ASN 55 HB3 0.06 0.01 0.04 -0.04 2.79 2.86 3kldA1 ASN 55 HD21 0.01 -0.03 -0.14 -0.04 7.03 6.82 3kldA1 ASN 55 HD22 0.00 0.05 -0.13 -0.04 7.74 7.62 3kldA1 PRO 56 HA 0.06 0.05 0.32 -0.51 4.44 4.35 3kldA1 PRO 56 HB2 0.04 0.17 -0.08 -0.04 2.28 2.38 3kldA1 PRO 56 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 3kldA1 PRO 56 HG2 0.01 -0.12 0.09 -0.04 2.03 1.97 3kldA1 PRO 56 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 3kldA1 PRO 56 HD2 0.16 -0.09 0.07 -0.04 3.68 3.78 3kldA1 PRO 56 HD3 0.21 0.18 0.52 -0.04 3.65 4.52 3kldA1 LYS 57 H 0.04 0.05 0.11 -0.55 8.42 8.06 3kldA1 LYS 57 HA 0.02 0.13 0.49 -0.75 4.32 4.20 3kldA1 LYS 57 HB2 0.02 -0.02 0.18 -0.04 1.87 2.02 3kldA1 LYS 57 HB3 0.03 -0.07 0.16 -0.04 1.79 1.86 3kldA1 LYS 57 HG2 0.03 0.12 -0.20 -0.04 1.46 1.37 3kldA1 LYS 57 HG3 0.02 0.06 0.08 -0.04 1.46 1.57 3kldA1 LYS 57 HD2 0.02 -0.03 0.06 -0.04 1.69 1.71 3kldA1 LYS 57 HD3 0.03 -0.05 0.03 -0.04 1.68 1.64 3kldA1 LYS 57 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 3kldA1 LYS 57 HE3 0.03 0.07 0.04 -0.04 2.99 3.09 3kldA1 PRO 58 HA -0.06 0.17 0.41 -0.51 4.44 4.45 3kldA1 PRO 58 HB2 -0.10 -0.02 -0.21 -0.04 2.28 1.92 3kldA1 PRO 58 HB3 -0.14 -0.04 -0.26 -0.04 2.02 1.53 3kldA1 PRO 58 HG2 -0.08 -0.06 -0.38 -0.04 2.03 1.47 3kldA1 PRO 58 HG3 -0.06 0.06 -0.21 -0.04 2.03 1.79 3kldA1 PRO 58 HD2 -0.01 0.14 0.12 -0.04 3.68 3.89 3kldA1 PRO 58 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 3kldA1 HIS 59 H -0.37 0.63 0.41 -0.55 8.41 8.53 3kldA1 HIS 59 HA -0.01 0.17 1.00 -0.75 4.63 5.04 3kldA1 HIS 59 HB2 -0.00 -0.00 0.08 -0.04 3.26 3.29 3kldA1 HIS 59 HB3 -0.01 0.01 0.10 -0.04 3.20 3.26 3kldA1 HIS 59 HD2 -0.02 0.00 -0.13 -0.04 6.97 6.78 3kldA1 HIS 59 HE1 -0.03 -0.06 -0.14 -0.04 7.75 7.48 3kldA1 ILE 60 H 0.09 0.19 0.19 -0.55 8.25 8.17 3kldA1 ILE 60 HA -0.11 0.33 1.08 -0.75 4.18 4.73 3kldA1 ILE 60 HB 0.03 -0.08 0.08 -0.04 1.89 1.88 3kldA1 ILE 60 HG12 -0.13 0.00 -0.20 -0.04 1.49 1.12 3kldA1 ILE 60 HG13 -0.06 -0.08 -0.65 -0.04 1.21 0.39 3kldA1 ILE 60 HG23 -0.15 0.03 -0.14 -0.04 0.93 0.62 3kldA1 ILE 60 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 3kldA1 ARG 61 H -0.14 0.60 0.41 -0.55 8.46 8.78 3kldA1 ARG 61 HA 0.07 0.20 0.88 -0.75 4.34 4.74 3kldA1 ARG 61 HB2 0.05 0.00 0.15 -0.04 1.90 2.06 3kldA1 ARG 61 HB3 0.04 0.01 -0.07 -0.04 1.80 1.74 3kldA1 ARG 61 HG2 -0.04 0.04 -0.02 -0.04 1.67 1.61 3kldA1 ARG 61 HG3 -0.05 -0.03 -0.21 -0.04 1.67 1.34 3kldA1 ARG 61 HD2 0.02 0.01 -0.11 -0.04 3.22 3.10 3kldA1 ARG 61 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.14 3kldA1 TRP 62 H 0.22 0.21 0.24 -0.55 7.97 8.09 3kldA1 TRP 62 HA 0.02 0.28 1.11 -0.75 4.62 5.27 3kldA1 TRP 62 HB2 -0.02 -0.02 0.12 -0.04 3.23 3.27 3kldA1 TRP 62 HB3 0.03 0.05 -0.01 -0.04 3.23 3.26 3kldA1 TRP 62 HD1 -0.01 -0.03 -0.18 -0.04 7.22 6.96 3kldA1 TRP 62 HE1 -0.01 0.54 -0.02 -0.04 10.20 10.68 3kldA1 TRP 62 HE3 0.14 0.05 -0.01 -0.04 7.59 7.73 3kldA1 TRP 62 HZ2 -0.03 -0.01 -0.36 -0.04 7.44 7.00 3kldA1 TRP 62 HZ3 0.02 -0.04 -0.17 -0.04 7.13 6.90 3kldA1 TRP 62 HH2 -0.06 0.13 -0.32 -0.04 7.19 6.90 3kldA1 LYS 63 H 0.21 0.79 0.43 -0.55 8.42 9.30 3kldA1 LYS 63 HA 0.08 0.21 0.92 -0.75 4.32 4.77 3kldA1 LYS 63 HB2 0.04 0.01 0.03 -0.04 1.87 1.90 3kldA1 LYS 63 HB3 0.02 -0.10 -0.14 -0.04 1.79 1.53 3kldA1 LYS 63 HG2 0.02 0.01 -0.36 -0.04 1.46 1.10 3kldA1 LYS 63 HG3 0.01 -0.03 -0.36 -0.04 1.46 1.04 3kldA1 LYS 63 HD2 -0.01 -0.00 -0.19 -0.04 1.69 1.44 3kldA1 LYS 63 HD3 0.00 -0.04 -0.20 -0.04 1.68 1.40 3kldA1 LYS 63 HE2 -0.00 -0.02 -0.18 -0.04 2.99 2.75 3kldA1 LYS 63 HE3 -0.00 0.01 -0.13 -0.04 2.99 2.83 3kldA1 LEU 64 H -0.02 0.88 0.23 -0.55 8.37 8.92 3kldA1 LEU 64 HA -0.33 0.29 0.83 -0.75 4.35 4.38 3kldA1 LEU 64 HB2 -0.63 0.02 -0.07 -0.04 1.64 0.91 3kldA1 LEU 64 HB3 -0.15 -0.01 -0.02 -0.04 1.64 1.42 3kldA1 LEU 64 HG -0.17 -0.03 -0.36 -0.04 1.64 1.04 3kldA1 LEU 64 HD13 -0.68 0.01 -0.17 -0.04 0.93 0.06 3kldA1 LEU 64 HD23 -0.07 0.02 -0.08 -0.04 0.89 0.72 3kldA1 ASN 65 H -0.15 0.60 0.26 -0.55 8.53 8.70 3kldA1 ASN 65 HA -0.04 -0.01 0.38 -0.75 4.76 4.34 3kldA1 ASN 65 HB2 -0.06 0.15 -0.05 -0.04 2.88 2.88 3kldA1 ASN 65 HB3 -0.03 -0.01 0.26 -0.04 2.79 2.98 3kldA1 ASN 65 HD21 -0.02 0.03 0.06 -0.04 7.03 7.06 3kldA1 ASN 65 HD22 -0.03 0.02 0.04 -0.04 7.74 7.73 3kldA1 GLY 66 H -0.03 0.08 -0.38 -0.55 8.43 7.56 3kldA1 GLY 66 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.66 3kldA1 GLY 66 HA3 -0.00 0.08 0.26 -0.51 4.01 3.84 3kldA1 THR 67 H -0.02 0.48 -0.38 -0.55 8.28 7.82 3kldA1 THR 67 HA 0.01 0.15 0.90 -0.75 4.39 4.69 3kldA1 THR 67 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 3kldA1 THR 67 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 3kldA1 ASP 68 H 0.02 0.11 0.13 -0.55 8.40 8.11 3kldA1 ASP 68 HA 0.05 0.17 0.64 -0.75 4.63 4.73 3kldA1 ASP 68 HB2 0.04 -0.04 0.07 -0.04 2.71 2.73 3kldA1 ASP 68 HB3 0.05 0.07 -0.06 -0.04 2.70 2.71 3kldA1 VAL 69 H 0.10 0.67 0.26 -0.55 8.24 8.72 3kldA1 VAL 69 HA 0.04 0.11 0.57 -0.75 4.13 4.10 3kldA1 VAL 69 HB 0.11 -0.06 0.14 -0.04 2.12 2.27 3kldA1 VAL 69 HG13 -0.33 -0.01 -0.22 -0.04 0.97 0.37 3kldA1 VAL 69 HG23 0.04 0.01 -0.27 -0.04 0.95 0.69 3kldA1 ASP 70 H 0.10 0.26 0.10 -0.55 8.40 8.31 3kldA1 ASP 70 HA 0.08 0.06 0.66 -0.75 4.63 4.67 3kldA1 ASP 70 HB2 0.06 0.01 0.06 -0.04 2.71 2.80 3kldA1 ASP 70 HB3 0.08 -0.00 0.20 -0.04 2.70 2.94 3kldA1 ILE 71 H 0.10 0.18 0.02 -0.55 8.25 7.99 3kldA1 ILE 71 HA 0.23 0.07 0.09 -0.75 4.18 3.81 3kldA1 ILE 71 HB 0.08 -0.03 0.08 -0.04 1.89 1.98 3kldA1 ILE 71 HG12 0.08 -0.05 -0.16 -0.04 1.49 1.32 3kldA1 ILE 71 HG13 0.11 0.02 -0.27 -0.04 1.21 1.03 3kldA1 ILE 71 HG23 0.07 0.05 0.02 -0.04 0.93 1.03 3kldA1 ILE 71 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 3kldA1 ARG 76 HA -0.07 -0.05 0.16 -0.75 4.34 3.63 3kldA1 ARG 76 HB2 -0.10 -0.02 0.11 -0.04 1.90 1.85 3kldA1 ARG 76 HB3 -0.12 -0.04 0.07 -0.04 1.80 1.67 3kldA1 ARG 76 HG2 -0.44 -0.06 -0.06 -0.04 1.67 1.07 3kldA1 ARG 76 HG3 -0.27 0.00 -0.18 -0.04 1.67 1.17 3kldA1 ARG 76 HD2 -0.13 0.20 0.00 -0.04 3.22 3.26 3kldA1 ARG 76 HD3 -0.15 -0.07 -0.00 -0.04 3.22 2.96 3kldA1 TYR 77 H -0.10 0.17 0.34 -0.55 8.29 8.15 3kldA1 TYR 77 HA -0.06 0.19 0.95 -0.75 4.56 4.88 3kldA1 TYR 77 HB2 -0.01 -0.12 0.16 -0.04 3.06 3.05 3kldA1 TYR 77 HB3 -0.05 0.01 -0.04 -0.04 2.98 2.86 3kldA1 TYR 77 HD2 -0.03 0.04 -0.10 -0.04 7.15 7.01 3kldA1 TYR 77 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 3kldA1 SER 78 H 0.06 0.66 0.41 -0.55 8.46 9.03 3kldA1 SER 78 HA 0.04 0.12 0.80 -0.75 4.49 4.69 3kldA1 SER 78 HB2 0.01 0.05 -0.12 -0.04 3.95 3.85 3kldA1 SER 78 HB3 -0.00 0.04 0.10 -0.04 3.93 4.03 3kldA1 VAL 79 H 0.03 0.20 0.09 -0.55 8.24 8.01 3kldA1 VAL 79 HA 0.01 0.38 0.78 -0.75 4.13 4.54 3kldA1 VAL 79 HB 0.08 0.06 -0.12 -0.04 2.12 2.10 3kldA1 VAL 79 HG13 0.08 -0.01 0.07 -0.04 0.97 1.06 3kldA1 VAL 79 HG23 0.18 -0.01 -0.36 -0.04 0.95 0.73 3kldA1 VAL 80 H 0.03 0.66 0.10 -0.55 8.24 8.48 3kldA1 VAL 80 HA 0.04 0.16 1.03 -0.75 4.13 4.60 3kldA1 VAL 80 HB 0.02 0.03 0.06 -0.04 2.12 2.19 3kldA1 VAL 80 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 3kldA1 VAL 80 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 3kldA1 ASP 81 H 0.05 0.19 0.14 -0.55 8.40 8.24 3kldA1 ASP 81 HA 0.05 0.06 0.37 -0.75 4.63 4.35 3kldA1 ASP 81 HB2 0.05 0.13 -0.12 -0.04 2.71 2.73 3kldA1 ASP 81 HB3 0.05 0.00 0.26 -0.04 2.70 2.97 3kldA1 GLY 82 H 0.10 0.07 -0.35 -0.55 8.43 7.70 3kldA1 GLY 82 HA2 0.17 -0.04 0.23 -0.51 4.01 3.86 3kldA1 GLY 82 HA3 0.12 0.30 0.47 -0.51 4.01 4.39 3kldA1 SER 83 H 0.13 0.52 -0.71 -0.55 8.46 7.86 3kldA1 SER 83 HA 0.37 0.14 0.64 -0.75 4.49 4.88 3kldA1 SER 83 HB2 0.05 0.07 0.04 -0.04 3.95 4.07 3kldA1 SER 83 HB3 0.04 0.06 -0.13 -0.04 3.93 3.85 3kldA1 LEU 84 H -0.37 0.45 0.25 -0.55 8.37 8.15 3kldA1 LEU 84 HA -0.35 0.20 0.74 -0.75 4.35 4.19 3kldA1 LEU 84 HB2 -2.20 0.01 0.06 -0.04 1.64 -0.52 3kldA1 LEU 84 HB3 -1.53 -0.05 0.19 -0.04 1.64 0.21 3kldA1 LEU 84 HG -0.61 -0.05 -0.30 -0.04 1.64 0.63 3kldA1 LEU 84 HD13 -0.43 0.05 -0.01 -0.04 0.93 0.50 3kldA1 LEU 84 HD23 -0.80 -0.01 -0.09 -0.04 0.89 -0.05 3kldA1 LEU 85 H -0.14 0.68 0.30 -0.55 8.37 8.66 3kldA1 LEU 85 HA -0.14 0.24 1.01 -0.75 4.35 4.70 3kldA1 LEU 85 HB2 -0.04 -0.09 0.06 -0.04 1.64 1.54 3kldA1 LEU 85 HB3 -0.05 0.02 -0.08 -0.04 1.64 1.50 3kldA1 LEU 85 HG -0.04 0.04 -0.18 -0.04 1.64 1.42 3kldA1 LEU 85 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 3kldA1 LEU 85 HD23 -0.06 0.03 -0.33 -0.04 0.89 0.48 3kldA1 ILE 86 H -0.12 0.58 0.25 -0.55 8.25 8.41 3kldA1 ILE 86 HA 0.08 0.24 1.03 -0.75 4.18 4.77 3kldA1 ILE 86 HB -0.10 -0.13 0.08 -0.04 1.89 1.69 3kldA1 ILE 86 HG12 0.17 0.04 -0.19 -0.04 1.49 1.48 3kldA1 ILE 86 HG13 -0.18 -0.03 -0.27 -0.04 1.21 0.69 3kldA1 ILE 86 HG23 0.06 0.02 -0.31 -0.04 0.93 0.66 3kldA1 ILE 86 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 3kldA1 ASN 87 H -0.02 0.43 0.17 -0.55 8.53 8.57 3kldA1 ASN 87 HA -0.03 0.22 1.01 -0.75 4.76 5.20 3kldA1 ASN 87 HB2 -0.03 0.11 0.15 -0.04 2.88 3.07 3kldA1 ASN 87 HB3 -0.03 -0.02 0.00 -0.04 2.79 2.71 3kldA1 ASN 87 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 3kldA1 ASN 87 HD22 -0.01 0.00 0.00 -0.04 7.74 7.69 3kldA1 ASN 88 H -0.02 0.73 0.36 -0.55 8.53 9.06 3kldA1 ASN 88 HA 0.00 -0.02 0.36 -0.75 4.76 4.35 3kldA1 ASN 88 HB2 -0.04 0.18 -0.07 -0.04 2.88 2.91 3kldA1 ASN 88 HB3 -0.03 -0.04 0.14 -0.04 2.79 2.82 3kldA1 ASN 88 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.90 3kldA1 ASN 88 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 3kldA1 PRO 89 HA 0.02 0.03 0.24 -0.51 4.44 4.23 3kldA1 PRO 89 HB2 -0.21 -0.00 -0.20 -0.04 2.28 1.83 3kldA1 PRO 89 HB3 -0.26 -0.02 -0.14 -0.04 2.02 1.56 3kldA1 PRO 89 HG2 -0.83 0.05 -0.30 -0.04 2.03 0.91 3kldA1 PRO 89 HG3 -0.34 0.02 -0.15 -0.04 2.03 1.52 3kldA1 PRO 89 HD2 -0.03 0.04 -0.14 -0.04 3.68 3.51 3kldA1 PRO 89 HD3 -0.08 0.38 -0.25 -0.04 3.65 3.66 3kldA1 ASN 90 H 0.06 0.16 -0.01 -0.55 8.53 8.19 3kldA1 ASN 90 HA -0.14 0.15 0.76 -0.75 4.76 4.78 3kldA1 ASN 90 HB2 -0.06 0.25 -0.18 -0.04 2.88 2.85 3kldA1 ASN 90 HB3 -0.08 -0.02 0.08 -0.04 2.79 2.73 3kldA1 ASN 90 HD21 -0.09 -0.02 -0.01 -0.04 7.03 6.88 3kldA1 ASN 90 HD22 -0.07 0.12 -0.01 -0.04 7.74 7.74 3kldA1 LYS 91 H -0.66 0.25 0.04 -0.55 8.42 7.50 3kldA1 LYS 91 HA -1.82 0.02 0.32 -0.75 4.32 2.08 3kldA1 LYS 91 HB2 -0.54 0.03 0.10 -0.04 1.87 1.42 3kldA1 LYS 91 HB3 -0.37 -0.03 0.11 -0.04 1.79 1.45 3kldA1 LYS 91 HG2 -0.19 0.06 -0.20 -0.04 1.46 1.10 3kldA1 LYS 91 HG3 -0.08 -0.00 0.04 -0.04 1.46 1.37 3kldA1 LYS 91 HD2 -0.23 0.00 -0.05 -0.04 1.69 1.38 3kldA1 LYS 91 HD3 -0.19 -0.02 -0.05 -0.04 1.68 1.38 3kldA1 LYS 91 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 3kldA1 LYS 91 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 3kldA1 THR 92 H -0.25 0.03 -0.33 -0.55 8.28 7.18 3kldA1 THR 92 HA -0.11 0.08 0.25 -0.75 4.39 3.85 3kldA1 THR 92 HB -0.10 -0.04 0.05 -0.04 4.32 4.18 3kldA1 THR 92 HG23 -0.05 0.02 -0.14 -0.04 1.22 1.00 3kldA1 GLN 93 H -0.10 0.08 -0.04 -0.55 8.47 7.86 3kldA1 GLN 93 HA -0.01 0.16 0.70 -0.75 4.36 4.46 3kldA1 GLN 93 HB2 -0.02 0.02 0.03 -0.04 2.15 2.13 3kldA1 GLN 93 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 3kldA1 GLN 93 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.31 3kldA1 GLN 93 HG3 -0.06 -0.16 -0.03 -0.04 2.39 2.11 3kldA1 GLN 93 HE21 -0.06 0.02 -0.01 -0.04 6.97 6.88 3kldA1 GLN 93 HE22 -0.06 -0.06 -0.02 -0.04 7.69 7.51 3kldA1 ASP 94 H -0.07 0.42 -0.12 -0.55 8.40 8.08 3kldA1 ASP 94 HA 0.22 0.20 0.60 -0.75 4.63 4.90 3kldA1 ASP 94 HB2 0.36 -0.10 -0.16 -0.04 2.71 2.77 3kldA1 ASP 94 HB3 0.30 -0.01 -0.11 -0.04 2.70 2.84 3kldA1 ALA 95 H -0.03 0.35 0.03 -0.55 8.40 8.20 3kldA1 ALA 95 HA 0.43 0.08 0.48 -0.75 4.34 4.57 3kldA1 ALA 95 HB3 0.11 -0.03 0.16 -0.04 1.41 1.61 3kldA1 GLY 96 H 0.22 0.38 0.40 -0.55 8.43 8.89 3kldA1 GLY 96 HA2 0.05 -0.01 0.29 -0.51 4.01 3.82 3kldA1 GLY 96 HA3 -0.03 0.17 0.65 -0.51 4.01 4.28 3kldA1 THR 97 H -0.06 0.13 0.20 -0.55 8.28 8.00 3kldA1 THR 97 HA 0.13 0.19 0.86 -0.75 4.39 4.82 3kldA1 THR 97 HB 0.00 -0.09 0.19 -0.04 4.32 4.38 3kldA1 THR 97 HG23 0.08 0.02 -0.13 -0.04 1.22 1.15 3kldA1 TYR 98 H 0.33 0.78 0.43 -0.55 8.29 9.28 3kldA1 TYR 98 HA 0.14 0.36 1.07 -0.75 4.56 5.37 3kldA1 TYR 98 HB2 0.19 0.01 0.10 -0.04 3.06 3.33 3kldA1 TYR 98 HB3 0.46 -0.02 0.09 -0.04 2.98 3.46 3kldA1 TYR 98 HD2 0.05 0.02 -0.01 -0.04 7.15 7.18 3kldA1 TYR 98 HE2 -0.10 0.02 -0.06 -0.04 6.85 6.67 3kldA1 GLN 99 H 0.35 0.46 0.36 -0.55 8.47 9.10 3kldA1 GLN 99 HA -0.00 0.19 0.59 -0.75 4.36 4.39 3kldA1 GLN 99 HB2 0.02 0.04 -0.22 -0.04 2.15 1.94 3kldA1 GLN 99 HB3 0.01 -0.11 -0.07 -0.04 2.02 1.80 3kldA1 GLN 99 HG2 -0.13 0.02 -0.16 -0.04 2.40 2.08 3kldA1 GLN 99 HG3 -0.14 0.20 -0.08 -0.04 2.39 2.32 3kldA1 GLN 99 HE21 -0.06 -0.11 -0.11 -0.04 6.97 6.65 3kldA1 GLN 99 HE22 -0.29 0.72 -0.03 -0.04 7.69 8.05 3kldA1 CYS 100 H -0.35 0.19 0.23 -0.55 8.50 8.02 3kldA1 CYS 100 HA -0.60 0.35 1.20 -0.75 4.58 4.77 3kldA1 CYS 100 HB2 -1.10 0.08 0.14 -0.04 2.97 2.05 3kldA1 CYS 100 HB3 -2.42 -0.01 0.02 -0.04 2.97 0.52 3kldA1 ILE 101 H -0.32 0.57 0.34 -0.55 8.25 8.29 3kldA1 ILE 101 HA -0.12 0.23 1.01 -0.75 4.18 4.54 3kldA1 ILE 101 HB -0.11 -0.07 0.07 -0.04 1.89 1.74 3kldA1 ILE 101 HG12 -0.09 0.03 -0.14 -0.04 1.49 1.24 3kldA1 ILE 101 HG13 -0.13 -0.10 -0.63 -0.04 1.21 0.31 3kldA1 ILE 101 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.59 3kldA1 ILE 101 HD13 -0.05 -0.00 -0.19 -0.04 0.88 0.60 3kldA1 ALA 102 H -0.18 0.58 0.29 -0.55 8.40 8.55 3kldA1 ALA 102 HA -0.20 0.32 1.00 -0.75 4.34 4.71 3kldA1 ALA 102 HB3 -0.27 -0.02 -0.13 -0.04 1.41 0.95 3kldA1 THR 103 H -0.35 0.65 0.34 -0.55 8.28 8.37 3kldA1 THR 103 HA -0.20 0.30 1.13 -0.75 4.39 4.86 3kldA1 THR 103 HB -0.77 -0.03 0.05 -0.04 4.32 3.53 3kldA1 THR 103 HG23 -0.12 -0.02 -0.20 -0.04 1.22 0.84 3kldA1 ASN 104 H -0.10 0.50 0.28 -0.55 8.53 8.67 3kldA1 ASN 104 HA -0.04 0.16 0.24 -0.75 4.76 4.37 3kldA1 ASN 104 HB2 0.02 -0.02 0.04 -0.04 2.88 2.89 3kldA1 ASN 104 HB3 -0.03 0.04 -0.10 -0.04 2.79 2.67 3kldA1 ASN 104 HD21 0.23 0.37 -0.07 -0.04 7.03 7.52 3kldA1 ASN 104 HD22 0.09 0.66 -0.12 -0.04 7.74 8.33 3kldA1 SER 105 H -0.06 0.20 0.09 -0.55 8.46 8.15 3kldA1 SER 105 HA -0.12 0.09 0.29 -0.75 4.49 4.00 3kldA1 SER 105 HB2 -0.41 0.03 0.03 -0.04 3.95 3.56 3kldA1 SER 105 HB3 -0.17 0.00 0.10 -0.04 3.93 3.82 3kldA1 PHE 106 H -0.01 0.05 -0.34 -0.55 8.34 7.48 3kldA1 PHE 106 HA -0.00 0.20 0.66 -0.75 4.62 4.73 3kldA1 PHE 106 HB2 -0.02 -0.04 -0.15 -0.04 3.15 2.90 3kldA1 PHE 106 HB3 0.00 -0.00 -0.01 -0.04 3.06 3.01 3kldA1 PHE 106 HD2 0.00 0.06 -0.18 -0.04 7.28 7.12 3kldA1 PHE 106 HE2 0.01 0.13 0.06 -0.04 7.38 7.54 3kldA1 PHE 106 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 3kldA1 GLY 107 H 0.01 0.33 -0.18 -0.55 8.43 8.04 3kldA1 GLY 107 HA2 -0.03 0.11 0.23 -0.51 4.01 3.81 3kldA1 GLY 107 HA3 0.00 0.02 0.98 -0.51 4.01 4.50 3kldA1 THR 108 H -0.06 0.12 0.28 -0.55 8.28 8.08 3kldA1 THR 108 HA -0.12 0.37 1.09 -0.75 4.39 4.98 3kldA1 THR 108 HB -0.07 -0.00 -0.00 -0.04 4.32 4.21 3kldA1 THR 108 HG23 -0.08 -0.00 -0.37 -0.04 1.22 0.73 3kldA1 ILE 109 H -0.16 0.57 0.30 -0.55 8.25 8.41 3kldA1 ILE 109 HA -0.07 0.12 0.70 -0.75 4.18 4.17 3kldA1 ILE 109 HB -0.08 0.06 -0.07 -0.04 1.89 1.76 3kldA1 ILE 109 HG12 -0.31 0.05 -0.01 -0.04 1.49 1.17 3kldA1 ILE 109 HG13 -0.46 -0.08 -0.19 -0.04 1.21 0.45 3kldA1 ILE 109 HG23 -0.10 0.00 -0.23 -0.04 0.93 0.56 3kldA1 ILE 109 HD13 -0.78 0.06 -0.32 -0.04 0.88 -0.19 3kldA1 VAL 110 H -0.08 0.14 0.05 -0.55 8.24 7.81 3kldA1 VAL 110 HA -0.09 0.20 1.04 -0.75 4.13 4.53 3kldA1 VAL 110 HB -0.18 0.09 0.02 -0.04 2.12 2.01 3kldA1 VAL 110 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 3kldA1 VAL 110 HG23 -0.35 0.00 -0.13 -0.04 0.95 0.43 3kldA1 SER 111 H -0.14 0.67 0.30 -0.55 8.46 8.75 3kldA1 SER 111 HA -0.47 0.01 0.57 -0.75 4.49 3.84 3kldA1 SER 111 HB2 -0.53 0.00 0.20 -0.04 3.95 3.58 3kldA1 SER 111 HB3 -0.29 -0.05 0.14 -0.04 3.93 3.68 3kldA1 ARG 112 H -0.36 0.04 0.16 -0.55 8.46 7.75 3kldA1 ARG 112 HA 0.06 0.03 0.59 -0.75 4.34 4.26 3kldA1 ARG 112 HB2 0.02 0.13 0.10 -0.04 1.90 2.11 3kldA1 ARG 112 HB3 0.10 -0.06 0.19 -0.04 1.80 1.99 3kldA1 ARG 112 HG2 -0.22 -0.11 0.12 -0.04 1.67 1.41 3kldA1 ARG 112 HG3 -0.21 -0.04 0.00 -0.04 1.67 1.38 3kldA1 ARG 112 HD2 -0.17 0.57 0.01 -0.04 3.22 3.59 3kldA1 ARG 112 HD3 -0.12 0.02 0.01 -0.04 3.22 3.09 3kldA1 GLU 113 H 0.12 0.05 0.15 -0.55 8.60 8.38 3kldA1 GLU 113 HA 0.04 0.30 0.74 -0.75 4.29 4.62 3kldA1 GLU 113 HB2 0.11 -0.05 0.11 -0.04 2.09 2.21 3kldA1 GLU 113 HB3 0.10 -0.03 -0.00 -0.04 1.99 2.01 3kldA1 GLU 113 HG2 0.06 0.07 -0.08 -0.04 2.34 2.34 3kldA1 GLU 113 HG3 0.12 -0.02 -0.00 -0.04 2.34 2.39 3kldA1 ALA 114 H 0.14 0.64 0.29 -0.55 8.40 8.92 3kldA1 ALA 114 HA -0.11 0.10 0.72 -0.75 4.34 4.30 3kldA1 ALA 114 HB3 0.02 0.06 -0.43 -0.04 1.41 1.02 3kldA1 LYS 115 H 0.86 0.12 0.13 -0.55 8.42 8.98 3kldA1 LYS 115 HA 0.23 0.28 1.07 -0.75 4.32 5.15 3kldA1 LYS 115 HB2 0.07 -0.05 0.12 -0.04 1.87 1.97 3kldA1 LYS 115 HB3 0.11 0.07 -0.04 -0.04 1.79 1.89 3kldA1 LYS 115 HG2 0.13 0.00 -0.12 -0.04 1.46 1.43 3kldA1 LYS 115 HG3 0.15 -0.02 -0.05 -0.04 1.46 1.50 3kldA1 LYS 115 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3kldA1 LYS 115 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 3kldA1 LYS 115 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.92 3kldA1 LYS 115 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 3kldA1 LEU 116 H 0.28 0.62 0.41 -0.55 8.37 9.13 3kldA1 LEU 116 HA 0.04 0.17 0.99 -0.75 4.35 4.80 3kldA1 LEU 116 HB2 -0.06 0.00 0.05 -0.04 1.64 1.60 3kldA1 LEU 116 HB3 0.36 0.07 0.23 -0.04 1.64 2.26 3kldA1 LEU 116 HG 0.01 -0.09 -0.47 -0.04 1.64 1.04 3kldA1 LEU 116 HD13 -0.25 0.01 -0.08 -0.04 0.93 0.57 3kldA1 LEU 116 HD23 -0.06 0.05 -0.21 -0.04 0.89 0.62 3kldA1 GLN 117 H 0.02 0.69 0.33 -0.55 8.47 8.96 3kldA1 GLN 117 HA 0.21 0.13 0.89 -0.75 4.36 4.83 3kldA1 GLN 117 HB2 0.08 -0.00 -0.15 -0.04 2.15 2.04 3kldA1 GLN 117 HB3 0.06 0.06 0.10 -0.04 2.02 2.20 3kldA1 GLN 117 HG2 0.11 -0.05 -0.56 -0.04 2.40 1.86 3kldA1 GLN 117 HG3 0.12 0.03 -0.10 -0.04 2.39 2.40 3kldA1 GLN 117 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.80 3kldA1 GLN 117 HE22 0.04 0.05 -0.30 -0.04 7.69 7.44 3kldA1 PHE 118 H 0.52 0.18 0.15 -0.55 8.34 8.64 3kldA1 PHE 118 HA 0.22 0.36 0.98 -0.75 4.62 5.43 3kldA1 PHE 118 HB2 0.17 -0.03 0.17 -0.04 3.15 3.42 3kldA1 PHE 118 HB3 0.19 0.00 -0.01 -0.04 3.06 3.20 3kldA1 PHE 118 HD2 0.14 0.02 -0.12 -0.04 7.28 7.28 3kldA1 PHE 118 HE2 -0.05 0.10 -0.49 -0.04 7.38 6.89 3kldA1 PHE 118 HZ -0.10 -0.03 -0.33 -0.04 7.32 6.82 3kldA1 ALA 119 H 0.15 0.68 0.22 -0.55 8.40 8.90 3kldA1 ALA 119 HA 0.11 0.22 0.82 -0.75 4.34 4.73 3kldA1 ALA 119 HB3 0.04 -0.03 0.00 -0.04 1.41 1.39 3kldA1 TYR 120 H -0.08 0.40 0.42 -0.55 8.29 8.47 3kldA1 TYR 120 HA 0.05 0.09 0.74 -0.75 4.56 4.69 3kldA1 TYR 120 HB2 0.05 0.01 0.05 -0.04 3.06 3.12 3kldA1 TYR 120 HB3 0.09 -0.03 -0.33 -0.04 2.98 2.67 3kldA1 TYR 120 HD2 0.08 0.05 -0.27 -0.04 7.15 6.96 3kldA1 TYR 120 HE2 0.01 0.04 -0.24 -0.04 6.85 6.62 3kldA1 LEU 121 H 0.22 0.18 0.06 -0.55 8.37 8.29 3kldA1 LEU 121 HA 0.02 0.18 0.53 -0.75 4.35 4.33 3kldA1 LEU 121 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.59 3kldA1 LEU 121 HB3 0.15 -0.11 -0.02 -0.04 1.64 1.62 3kldA1 LEU 121 HG 0.01 0.12 -0.32 -0.04 1.64 1.41 3kldA1 LEU 121 HD13 -0.13 0.01 -0.16 -0.04 0.93 0.61 3kldA1 LEU 121 HD23 -0.12 -0.03 -0.26 -0.04 0.89 0.44 3kldA1 GLU 122 H 0.13 0.67 0.11 -0.55 8.60 8.97 3kldA1 GLU 122 HA 0.12 -0.00 0.41 -0.75 4.29 4.07 3kldA1 GLU 122 HB2 0.07 0.06 0.08 -0.04 2.09 2.26 3kldA1 GLU 122 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 3kldA1 GLU 122 HG2 0.11 -0.05 -0.02 -0.04 2.34 2.34 3kldA1 GLU 122 HG3 0.32 -0.02 -0.05 -0.04 2.34 2.55 3kldA1 ASN 123 H 0.07 0.02 0.14 -0.55 8.53 8.21 3kldA1 ASN 123 HA 0.11 0.12 0.68 -0.75 4.76 4.91 3kldA1 ASN 123 HB2 0.08 -0.04 0.06 -0.04 2.88 2.94 3kldA1 ASN 123 HB3 0.11 0.11 0.14 -0.04 2.79 3.11 3kldA1 ASN 123 HD21 0.07 -0.01 0.03 -0.04 7.03 7.08 3kldA1 ASN 123 HD22 0.06 -0.01 0.05 -0.04 7.74 7.79 3kldA1 PHE 124 H 0.40 0.15 0.11 -0.55 8.34 8.44 3kldA1 PHE 124 HA 0.01 0.05 0.59 -0.75 4.62 4.52 3kldA1 PHE 124 HB2 -0.01 0.02 0.15 -0.04 3.15 3.28 3kldA1 PHE 124 HB3 -0.00 0.06 -0.01 -0.04 3.06 3.07 3kldA1 PHE 124 HD2 -0.02 -0.02 -0.06 -0.04 7.28 7.14 3kldA1 PHE 124 HE2 -0.07 0.20 -0.15 -0.04 7.38 7.32 3kldA1 PHE 124 HZ -0.12 -0.07 -0.18 -0.04 7.32 6.91 3kldA1 LYS 125 H 0.09 0.09 0.13 -0.55 8.42 8.17 3kldA1 LYS 125 HA 0.07 0.08 0.37 -0.75 4.32 4.08 3kldA1 LYS 125 HB2 0.04 0.04 0.15 -0.04 1.87 2.05 3kldA1 LYS 125 HB3 0.06 -0.15 0.22 -0.04 1.79 1.87 3kldA1 LYS 125 HG2 0.04 0.00 -0.13 -0.04 1.46 1.33 3kldA1 LYS 125 HG3 0.03 0.00 0.01 -0.04 1.46 1.47 3kldA1 LYS 125 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 3kldA1 LYS 125 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 3kldA1 LYS 125 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3kldA1 LYS 125 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 3kldA1 THR 126 H 0.08 0.05 0.09 -0.55 8.28 7.96 3kldA1 THR 126 HA 0.05 0.01 0.41 -0.75 4.39 4.11 3kldA1 THR 126 HB 0.04 -0.00 0.11 -0.04 4.32 4.42 3kldA1 THR 126 HG23 0.04 -0.00 0.08 -0.04 1.22 1.30 3kldA1 ARG 127 H 0.03 0.08 0.18 -0.55 8.46 8.20 3kldA1 ARG 127 HA 0.02 0.25 0.77 -0.75 4.34 4.62 3kldA1 ARG 127 HB2 0.02 -0.06 0.15 -0.04 1.90 1.97 3kldA1 ARG 127 HB3 0.01 -0.03 0.22 -0.04 1.80 1.96 3kldA1 ARG 127 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 3kldA1 ARG 127 HG3 0.02 0.08 0.00 -0.04 1.67 1.73 3kldA1 ARG 127 HD2 0.04 0.35 -0.01 -0.04 3.22 3.56 3kldA1 ARG 127 HD3 0.03 -0.13 0.06 -0.04 3.22 3.13 3kldA1 THR 128 H 0.02 0.12 -0.38 -0.55 8.28 7.49 3kldA1 THR 128 HA 0.01 0.22 1.02 -0.75 4.39 4.88 3kldA1 THR 128 HB 0.01 0.07 -0.10 -0.04 4.32 4.26 3kldA1 THR 128 HG23 0.02 -0.05 -0.06 -0.04 1.22 1.09 3kldA1 ARG 129 H 0.02 0.26 0.13 -0.55 8.46 8.31 3kldA1 ARG 129 HA 0.03 0.11 0.96 -0.75 4.34 4.69 3kldA1 ARG 129 HB2 0.04 0.25 0.16 -0.04 1.90 2.31 3kldA1 ARG 129 HB3 0.04 0.05 0.05 -0.04 1.80 1.91 3kldA1 ARG 129 HG2 0.00 -0.07 -0.39 -0.04 1.67 1.16 3kldA1 ARG 129 HG3 0.04 0.05 -0.29 -0.04 1.67 1.42 3kldA1 ARG 129 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.18 3kldA1 ARG 129 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 3kldA1 SER 130 H 0.03 0.09 0.13 -0.55 8.46 8.17 3kldA1 SER 130 HA 0.02 0.02 0.65 -0.75 4.49 4.43 3kldA1 SER 130 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 3kldA1 SER 130 HB3 0.02 0.08 0.10 -0.04 3.93 4.09 3kldA1 THR 131 H 0.02 0.03 0.19 -0.55 8.28 7.97 3kldA1 THR 131 HA 0.04 0.28 0.67 -0.75 4.39 4.62 3kldA1 THR 131 HB 0.02 -0.09 0.12 -0.04 4.32 4.33 3kldA1 THR 131 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 3kldA1 VAL 132 H 0.03 0.65 0.40 -0.55 8.24 8.77 3kldA1 VAL 132 HA 0.01 0.14 0.93 -0.75 4.13 4.46 3kldA1 VAL 132 HB -0.00 0.01 0.04 -0.04 2.12 2.12 3kldA1 VAL 132 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 3kldA1 VAL 132 HG23 0.01 0.06 -0.17 -0.04 0.95 0.81 3kldA1 SER 133 H -0.00 0.21 0.15 -0.55 8.46 8.27 3kldA1 SER 133 HA 0.01 0.38 1.03 -0.75 4.49 5.16 3kldA1 SER 133 HB2 0.01 0.04 -0.21 -0.04 3.95 3.75 3kldA1 SER 133 HB3 0.01 -0.02 -0.16 -0.04 3.93 3.72 3kldA1 VAL 134 H 0.00 0.60 0.30 -0.55 8.24 8.59 3kldA1 VAL 134 HA -0.01 0.16 0.80 -0.75 4.13 4.33 3kldA1 VAL 134 HB -0.02 0.01 -0.10 -0.04 2.12 1.97 3kldA1 VAL 134 HG13 -0.02 0.06 -0.10 -0.04 0.97 0.86 3kldA1 VAL 134 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 3kldA1 ARG 135 H -0.00 0.16 0.12 -0.55 8.46 8.19 3kldA1 ARG 135 HA 0.01 0.22 0.67 -0.75 4.34 4.48 3kldA1 ARG 135 HB2 0.00 -0.04 -0.04 -0.04 1.90 1.78 3kldA1 ARG 135 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 3kldA1 ARG 135 HG2 0.01 0.11 -0.29 -0.04 1.67 1.47 3kldA1 ARG 135 HG3 0.01 0.41 -0.13 -0.04 1.67 1.91 3kldA1 ARG 135 HD2 0.01 -0.03 -0.21 -0.04 3.22 2.94 3kldA1 ARG 135 HD3 0.01 -0.01 -0.51 -0.04 3.22 2.66 3kldA1 ARG 136 H 0.01 0.27 0.21 -0.55 8.46 8.40 3kldA1 ARG 136 HA 0.02 0.06 0.38 -0.75 4.34 4.03 3kldA1 ARG 136 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 3kldA1 ARG 136 HB3 0.01 0.05 0.19 -0.04 1.80 2.01 3kldA1 ARG 136 HG2 0.02 0.02 -0.17 -0.04 1.67 1.50 3kldA1 ARG 136 HG3 0.02 0.06 0.14 -0.04 1.67 1.85 3kldA1 ARG 136 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 3kldA1 ARG 136 HD3 0.02 -0.07 0.05 -0.04 3.22 3.18 3kldA1 GLY 137 H 0.02 0.83 0.34 -0.55 8.43 9.07 3kldA1 GLY 137 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 3kldA1 GLY 137 HA3 0.03 0.09 0.73 -0.51 4.01 4.36 3kldA1 GLN 138 H 0.03 0.45 -0.13 -0.55 8.47 8.27 3kldA1 GLN 138 HA 0.11 0.13 0.55 -0.75 4.36 4.40 3kldA1 GLN 138 HB2 0.02 -0.07 0.01 -0.04 2.15 2.07 3kldA1 GLN 138 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 3kldA1 GLN 138 HG2 0.00 0.18 -0.17 -0.04 2.40 2.37 3kldA1 GLN 138 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 3kldA1 GLN 138 HE21 -0.03 -0.03 0.03 -0.04 6.97 6.90 3kldA1 GLN 138 HE22 -0.04 0.06 0.03 -0.04 7.69 7.71 3kldA1 GLY 139 H 0.14 0.11 0.18 -0.55 8.43 8.30 3kldA1 GLY 139 HA2 0.06 0.29 0.68 -0.51 4.01 4.53 3kldA1 GLY 139 HA3 0.13 -0.02 0.35 -0.51 4.01 3.95 3kldA1 MET 140 H 0.02 0.61 0.25 -0.55 8.47 8.80 3kldA1 MET 140 HA -0.03 0.12 0.60 -0.75 4.52 4.46 3kldA1 MET 140 HB2 -0.11 0.03 -0.04 -0.04 2.15 1.99 3kldA1 MET 140 HB3 -0.05 0.05 -0.25 -0.04 2.03 1.73 3kldA1 MET 140 HG2 -0.07 0.05 -0.16 -0.04 2.63 2.41 3kldA1 MET 140 HG3 -0.14 -0.06 -0.20 -0.04 2.56 2.11 3kldA1 MET 140 HE3 -0.28 0.00 -0.30 -0.04 2.10 1.49 3kldA1 VAL 141 H -0.11 0.25 0.13 -0.55 8.24 7.96 3kldA1 VAL 141 HA -0.34 0.27 0.96 -0.75 4.13 4.27 3kldA1 VAL 141 HB -0.16 -0.02 0.01 -0.04 2.12 1.91 3kldA1 VAL 141 HG13 -0.70 -0.00 -0.32 -0.04 0.97 -0.10 3kldA1 VAL 141 HG23 0.02 -0.00 -0.21 -0.04 0.95 0.73 3kldA1 LEU 142 H -0.52 0.67 0.23 -0.55 8.37 8.19 3kldA1 LEU 142 HA -0.23 0.13 0.81 -0.75 4.35 4.32 3kldA1 LEU 142 HB2 -0.98 -0.02 0.16 -0.04 1.64 0.75 3kldA1 LEU 142 HB3 -0.73 0.07 -0.07 -0.04 1.64 0.87 3kldA1 LEU 142 HG -0.47 -0.03 -0.13 -0.04 1.64 0.97 3kldA1 LEU 142 HD13 -1.13 -0.00 -0.10 -0.04 0.93 -0.34 3kldA1 LEU 142 HD23 -0.17 0.02 -0.01 -0.04 0.89 0.69 3kldA1 LEU 143 H -0.01 0.21 0.06 -0.55 8.37 8.08 3kldA1 LEU 143 HA 0.00 0.00 0.52 -0.75 4.35 4.12 3kldA1 LEU 143 HB2 0.06 0.06 0.02 -0.04 1.64 1.74 3kldA1 LEU 143 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 3kldA1 LEU 143 HG -0.06 0.02 -0.13 -0.04 1.64 1.44 3kldA1 LEU 143 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3kldA1 LEU 143 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 3kldA1 CYS 144 H 0.17 0.07 -0.01 -0.55 8.50 8.19 3kldA1 CYS 144 HA 0.16 0.09 0.46 -0.75 4.58 4.54 3kldA1 CYS 144 HB2 0.15 0.20 -0.16 -0.04 2.97 3.12 3kldA1 CYS 144 HB3 0.02 0.03 0.02 -0.04 2.97 3.00 3kldA1 GLY 145 H 0.08 0.01 -0.03 -0.55 8.43 7.94 3kldA1 GLY 145 HA2 0.06 -0.01 0.27 -0.51 4.01 3.82 3kldA1 GLY 145 HA3 0.12 0.03 0.35 -0.51 4.01 3.99 3kldA1 PRO 146 HA -0.35 0.08 0.21 -0.51 4.44 3.88 3kldA1 PRO 146 HB2 -0.10 0.09 -0.14 -0.04 2.28 2.09 3kldA1 PRO 146 HB3 -0.04 -0.00 -0.04 -0.04 2.02 1.90 3kldA1 PRO 146 HG2 0.08 0.05 -0.01 -0.04 2.03 2.11 3kldA1 PRO 146 HG3 0.16 0.03 -0.03 -0.04 2.03 2.15 3kldA1 PRO 146 HD2 0.03 0.09 0.09 -0.04 3.68 3.85 3kldA1 PRO 146 HD3 0.04 -0.13 0.16 -0.04 3.65 3.67 3kldA1 PRO 147 HA -0.16 0.05 0.40 -0.51 4.44 4.22 3kldA1 PRO 147 HB2 -0.12 0.03 -0.18 -0.04 2.28 1.96 3kldA1 PRO 147 HB3 -0.18 0.10 -0.13 -0.04 2.02 1.78 3kldA1 PRO 147 HG2 -0.44 0.23 -0.23 -0.04 2.03 1.55 3kldA1 PRO 147 HG3 -1.17 -0.06 -0.17 -0.04 2.03 0.58 3kldA1 PRO 147 HD2 -0.39 0.06 0.02 -0.04 3.68 3.33 3kldA1 PRO 147 HD3 -1.18 0.09 0.09 -0.04 3.65 2.61 3kldA1 PRO 148 HA 0.04 0.05 0.51 -0.51 4.44 4.53 3kldA1 PRO 148 HB2 0.19 -0.05 0.02 -0.04 2.28 2.40 3kldA1 PRO 148 HB3 0.11 0.03 0.07 -0.04 2.02 2.19 3kldA1 PRO 148 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 3kldA1 PRO 148 HG3 0.03 0.05 0.09 -0.04 2.03 2.17 3kldA1 PRO 148 HD2 0.00 0.11 0.19 -0.04 3.68 3.95 3kldA1 PRO 148 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 3kldA1 HIS 149 H -0.35 0.31 0.27 -0.55 8.41 8.09 3kldA1 HIS 149 HA -0.76 0.02 0.55 -0.75 4.63 3.69 3kldA1 HIS 149 HB2 -0.24 0.08 0.11 -0.04 3.26 3.17 3kldA1 HIS 149 HB3 -0.18 0.08 -0.27 -0.04 3.20 2.79 3kldA1 HIS 149 HD2 -0.11 0.19 -0.16 -0.04 6.97 6.85 3kldA1 HIS 149 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.61 3kldA1 SER 150 H -0.58 0.54 0.37 -0.55 8.46 8.23 3kldA1 SER 150 HA -0.25 0.11 0.60 -0.75 4.49 4.19 3kldA1 SER 150 HB2 -0.11 0.03 0.12 -0.04 3.95 3.95 3kldA1 SER 150 HB3 -0.07 0.04 0.35 -0.04 3.93 4.21 3kldA1 GLY 151 H -0.02 0.15 0.07 -0.55 8.43 8.08 3kldA1 GLY 151 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 3kldA1 GLY 151 HA3 -0.00 0.12 0.85 -0.51 4.01 4.47 3kldA1 GLU 152 H -0.00 0.09 0.13 -0.55 8.60 8.28 3kldA1 GLU 152 HA 0.02 0.11 0.52 -0.75 4.29 4.19 3kldA1 GLU 152 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 3kldA1 GLU 152 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.97 3kldA1 GLU 152 HG2 -0.02 0.13 -0.13 -0.04 2.34 2.27 3kldA1 GLU 152 HG3 0.01 0.03 0.10 -0.04 2.34 2.44 3kldA1 LEU 153 H -0.05 0.19 0.26 -0.55 8.37 8.22 3kldA1 LEU 153 HA -0.22 0.22 1.00 -0.75 4.35 4.59 3kldA1 LEU 153 HB2 -0.30 -0.00 0.05 -0.04 1.64 1.35 3kldA1 LEU 153 HB3 -0.69 0.05 -0.02 -0.04 1.64 0.94 3kldA1 LEU 153 HG -0.28 0.03 -0.03 -0.04 1.64 1.32 3kldA1 LEU 153 HD13 -0.87 0.01 -0.11 -0.04 0.93 -0.08 3kldA1 LEU 153 HD23 -0.25 -0.02 -0.26 -0.04 0.89 0.32 3kldA1 SER 154 H -0.30 0.55 0.37 -0.55 8.46 8.53 3kldA1 SER 154 HA -0.16 0.23 0.80 -0.75 4.49 4.60 3kldA1 SER 154 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 3kldA1 SER 154 HB3 -0.07 -0.00 -0.01 -0.04 3.93 3.81 3kldA1 TYR 155 H 0.10 0.15 0.17 -0.55 8.29 8.16 3kldA1 TYR 155 HA -0.06 0.40 1.23 -0.75 4.56 5.37 3kldA1 TYR 155 HB2 0.03 -0.02 -0.03 -0.04 3.06 3.00 3kldA1 TYR 155 HB3 -0.00 0.08 -0.01 -0.04 2.98 3.01 3kldA1 TYR 155 HD2 -0.05 -0.00 -0.09 -0.04 7.15 6.97 3kldA1 TYR 155 HE2 -0.05 0.10 -0.24 -0.04 6.85 6.62 3kldA1 ALA 156 H 0.02 0.69 0.40 -0.55 8.40 8.96 3kldA1 ALA 156 HA 0.19 0.07 0.57 -0.75 4.34 4.42 3kldA1 ALA 156 HB3 0.06 0.02 0.01 -0.04 1.41 1.45 3kldA1 TRP 157 H 0.35 0.17 0.19 -0.55 7.97 8.13 3kldA1 TRP 157 HA 0.06 0.32 1.10 -0.75 4.62 5.35 3kldA1 TRP 157 HB2 0.07 -0.06 0.00 -0.04 3.23 3.20 3kldA1 TRP 157 HB3 0.13 0.04 -0.06 -0.04 3.23 3.31 3kldA1 TRP 157 HD1 -0.01 -0.12 -0.40 -0.04 7.22 6.65 3kldA1 TRP 157 HE1 -0.10 0.54 -0.11 -0.04 10.20 10.48 3kldA1 TRP 157 HE3 0.15 -0.02 -0.34 -0.04 7.59 7.34 3kldA1 TRP 157 HZ2 -0.09 -0.05 -0.34 -0.04 7.44 6.92 3kldA1 TRP 157 HZ3 0.03 0.09 -0.27 -0.04 7.13 6.94 3kldA1 TRP 157 HH2 -0.06 0.16 -0.45 -0.04 7.19 6.81 3kldA1 ILE 158 H 0.24 0.74 0.31 -0.55 8.25 8.99 3kldA1 ILE 158 HA 0.19 0.16 0.82 -0.75 4.18 4.59 3kldA1 ILE 158 HB 0.08 -0.05 0.09 -0.04 1.89 1.96 3kldA1 ILE 158 HG12 0.06 0.03 -0.25 -0.04 1.49 1.30 3kldA1 ILE 158 HG13 0.03 -0.01 -0.32 -0.04 1.21 0.88 3kldA1 ILE 158 HG23 0.08 -0.03 -0.35 -0.04 0.93 0.59 3kldA1 ILE 158 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 3kldA1 PHE 159 H 0.23 0.82 0.10 -0.55 8.34 8.93 3kldA1 PHE 159 HA -0.29 0.35 1.06 -0.75 4.62 4.99 3kldA1 PHE 159 HB2 -0.12 -0.05 -0.08 -0.04 3.15 2.85 3kldA1 PHE 159 HB3 -0.03 0.04 0.04 -0.04 3.06 3.07 3kldA1 PHE 159 HD2 -0.60 0.02 -0.09 -0.04 7.28 6.56 3kldA1 PHE 159 HE2 -0.17 -0.05 -0.28 -0.04 7.38 6.84 3kldA1 PHE 159 HZ -0.04 0.25 -0.28 -0.04 7.32 7.21 3kldA1 ASN 160 H -0.28 0.56 0.28 -0.55 8.53 8.53 3kldA1 ASN 160 HA -0.25 -0.03 0.39 -0.75 4.76 4.11 3kldA1 ASN 160 HB2 -1.03 0.11 -0.10 -0.04 2.88 1.81 3kldA1 ASN 160 HB3 -0.50 -0.00 0.27 -0.04 2.79 2.51 3kldA1 ASN 160 HD21 -0.31 0.22 0.18 -0.04 7.03 7.09 3kldA1 ASN 160 HD22 -0.61 -0.01 0.05 -0.04 7.74 7.13 3kldA1 GLU 161 H -0.01 0.05 -0.57 -0.55 8.60 7.52 3kldA1 GLU 161 HA 0.08 -0.03 0.14 -0.75 4.29 3.72 3kldA1 GLU 161 HB2 0.19 0.36 -0.16 -0.04 2.09 2.44 3kldA1 GLU 161 HB3 0.17 -0.03 0.09 -0.04 1.99 2.18 3kldA1 GLU 161 HG2 -0.02 -0.11 -0.37 -0.04 2.34 1.81 3kldA1 GLU 161 HG3 0.03 0.01 -0.12 -0.04 2.34 2.22 3kldA1 TYR 162 H 0.18 0.49 -0.31 -0.55 8.29 8.09 3kldA1 TYR 162 HA 0.01 0.13 0.79 -0.75 4.56 4.73 3kldA1 TYR 162 HB2 -0.03 0.09 0.02 -0.04 3.06 3.10 3kldA1 TYR 162 HB3 0.01 -0.01 0.06 -0.04 2.98 3.00 3kldA1 TYR 162 HD2 -0.04 -0.30 -0.81 -0.04 7.15 5.96 3kldA1 TYR 162 HE2 -0.04 -0.06 -0.01 -0.04 6.85 6.69 3kldA1 PRO 163 HA 0.15 0.15 0.55 -0.51 4.44 4.78 3kldA1 PRO 163 HB2 0.15 -0.01 -0.06 -0.04 2.28 2.31 3kldA1 PRO 163 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 3kldA1 PRO 163 HG2 0.06 0.02 0.06 -0.04 2.03 2.13 3kldA1 PRO 163 HG3 0.05 0.04 0.07 -0.04 2.03 2.16 3kldA1 PRO 163 HD2 0.09 0.09 0.18 -0.04 3.68 3.99 3kldA1 PRO 163 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 3kldA1 SER 164 H 0.23 0.43 0.22 -0.55 8.46 8.80 3kldA1 SER 164 HA 0.29 0.09 0.61 -0.75 4.49 4.73 3kldA1 SER 164 HB2 0.31 -0.05 -0.16 -0.04 3.95 4.01 3kldA1 SER 164 HB3 0.22 -0.07 0.03 -0.04 3.93 4.07 3kldA1 TYR 165 H 0.31 0.14 0.12 -0.55 8.29 8.31 3kldA1 TYR 165 HA 0.09 0.02 0.38 -0.75 4.56 4.30 3kldA1 TYR 165 HB2 0.10 0.05 0.08 -0.04 3.06 3.26 3kldA1 TYR 165 HB3 0.10 -0.04 0.08 -0.04 2.98 3.07 3kldA1 TYR 165 HD2 0.07 -0.05 -0.07 -0.04 7.15 7.06 3kldA1 TYR 165 HE2 0.04 -0.07 -0.00 -0.04 6.85 6.78 3kldA1 GLN 166 H -0.37 0.10 0.21 -0.55 8.47 7.86 3kldA1 GLN 166 HA -0.08 0.24 0.98 -0.75 4.36 4.74 3kldA1 GLN 166 HB2 -0.04 -0.08 0.13 -0.04 2.15 2.12 3kldA1 GLN 166 HB3 0.13 0.07 0.22 -0.04 2.02 2.40 3kldA1 GLN 166 HG2 0.00 -0.00 -0.21 -0.04 2.40 2.15 3kldA1 GLN 166 HG3 0.03 0.16 -0.14 -0.04 2.39 2.41 3kldA1 GLN 166 HE21 0.14 0.04 0.06 -0.04 6.97 7.17 3kldA1 GLN 166 HE22 0.10 0.10 0.04 -0.04 7.69 7.89 3kldA1 ASP 167 H 0.00 0.73 0.40 -0.55 8.40 8.99 3kldA1 ASP 167 HA -0.05 0.15 0.39 -0.75 4.63 4.37 3kldA1 ASP 167 HB2 0.08 -0.04 0.22 -0.04 2.71 2.93 3kldA1 ASP 167 HB3 -0.10 0.25 -0.11 -0.04 2.70 2.70 3kldA1 ASN 168 H 0.09 0.17 0.18 -0.55 8.53 8.43 3kldA1 ASN 168 HA 0.19 0.22 0.45 -0.75 4.76 4.87 3kldA1 ASN 168 HB2 0.06 0.15 0.18 -0.04 2.88 3.23 3kldA1 ASN 168 HB3 0.07 0.01 0.17 -0.04 2.79 3.00 3kldA1 ASN 168 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 3kldA1 ASN 168 HD22 0.02 0.10 -0.02 -0.04 7.74 7.80 3kldA1 ARG 169 H 0.14 -0.12 -0.55 -0.55 8.46 7.38 3kldA1 ARG 169 HA 0.19 0.21 0.65 -0.75 4.34 4.63 3kldA1 ARG 169 HB2 0.09 -0.02 -0.03 -0.04 1.90 1.90 3kldA1 ARG 169 HB3 0.10 0.01 -0.01 -0.04 1.80 1.85 3kldA1 ARG 169 HG2 0.07 -0.06 0.05 -0.04 1.67 1.69 3kldA1 ARG 169 HG3 0.06 0.01 0.10 -0.04 1.67 1.80 3kldA1 ARG 169 HD2 0.03 0.15 0.02 -0.04 3.22 3.38 3kldA1 ARG 169 HD3 0.05 -0.03 -0.00 -0.04 3.22 3.19 3kldA1 ARG 170 H 0.11 0.04 -0.03 -0.55 8.46 8.03 3kldA1 ARG 170 HA 0.02 0.40 1.08 -0.75 4.34 5.09 3kldA1 ARG 170 HB2 0.02 0.03 0.15 -0.04 1.90 2.05 3kldA1 ARG 170 HB3 -0.04 0.04 -0.03 -0.04 1.80 1.73 3kldA1 ARG 170 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.54 3kldA1 ARG 170 HG3 0.03 0.06 -0.44 -0.04 1.67 1.28 3kldA1 ARG 170 HD2 0.08 -0.02 -0.13 -0.04 3.22 3.11 3kldA1 ARG 170 HD3 0.09 -0.20 -0.11 -0.04 3.22 2.96 3kldA1 PHE 171 H -0.13 0.59 0.28 -0.55 8.34 8.53 3kldA1 PHE 171 HA -0.22 0.07 0.96 -0.75 4.62 4.68 3kldA1 PHE 171 HB2 -1.07 0.11 -0.20 -0.04 3.15 1.95 3kldA1 PHE 171 HB3 -1.58 0.02 -0.03 -0.04 3.06 1.43 3kldA1 PHE 171 HD2 -0.48 -0.04 -0.11 -0.04 7.28 6.61 3kldA1 PHE 171 HE2 -0.42 -0.07 -0.20 -0.04 7.38 6.65 3kldA1 PHE 171 HZ -0.11 -0.05 -0.21 -0.04 7.32 6.92 3kldA1 VAL 172 H -0.44 0.14 0.11 -0.55 8.24 7.50 3kldA1 VAL 172 HA -0.39 0.37 1.13 -0.75 4.13 4.48 3kldA1 VAL 172 HB -0.12 -0.04 0.06 -0.04 2.12 1.98 3kldA1 VAL 172 HG13 0.11 0.04 -0.43 -0.04 0.97 0.64 3kldA1 VAL 172 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 3kldA1 SER 173 H -0.22 0.60 0.13 -0.55 8.46 8.42 3kldA1 SER 173 HA -0.41 0.11 0.55 -0.75 4.49 3.98 3kldA1 SER 173 HB2 0.08 0.13 0.03 -0.04 3.95 4.15 3kldA1 SER 173 HB3 0.12 -0.04 0.16 -0.04 3.93 4.13 3kldA1 GLN 174 H 0.01 0.17 0.14 -0.55 8.47 8.25 3kldA1 GLN 174 HA 0.22 0.20 0.81 -0.75 4.36 4.84 3kldA1 GLN 174 HB2 0.07 -0.02 0.04 -0.04 2.15 2.20 3kldA1 GLN 174 HB3 0.11 0.08 0.15 -0.04 2.02 2.31 3kldA1 GLN 174 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 3kldA1 GLN 174 HG3 0.06 0.01 0.03 -0.04 2.39 2.45 3kldA1 GLN 174 HE21 0.10 0.56 0.10 -0.04 6.97 7.70 3kldA1 GLN 174 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.55 3kldA1 GLU 175 H 0.06 -0.07 -0.08 -0.55 8.60 7.97 3kldA1 GLU 175 HA 0.11 0.26 0.82 -0.75 4.29 4.72 3kldA1 GLU 175 HB2 0.08 -0.12 0.07 -0.04 2.09 2.08 3kldA1 GLU 175 HB3 0.08 0.08 -0.02 -0.04 1.99 2.08 3kldA1 GLU 175 HG2 0.09 -0.10 -0.06 -0.04 2.34 2.23 3kldA1 GLU 175 HG3 0.09 0.03 -0.02 -0.04 2.34 2.41 3kldA1 THR 176 H 0.01 -0.07 -0.05 -0.55 8.28 7.62 3kldA1 THR 176 HA -0.03 0.29 0.78 -0.75 4.39 4.68 3kldA1 THR 176 HB 0.02 0.04 0.05 -0.04 4.32 4.38 3kldA1 THR 176 HG23 0.10 0.02 -0.02 -0.04 1.22 1.28 3kldA1 GLY 177 H -0.31 0.08 -0.25 -0.55 8.43 7.41 3kldA1 GLY 177 HA2 -0.74 0.19 0.25 -0.51 4.01 3.20 3kldA1 GLY 177 HA3 -1.60 0.13 0.51 -0.51 4.01 2.54 3kldA1 ASN 178 H -0.05 -0.12 -0.31 -0.55 8.53 7.50 3kldA1 ASN 178 HA 0.08 0.17 0.59 -0.75 4.76 4.84 3kldA1 ASN 178 HB2 -0.30 -0.11 -0.05 -0.04 2.88 2.38 3kldA1 ASN 178 HB3 -0.71 0.13 -0.11 -0.04 2.79 2.07 3kldA1 ASN 178 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 3kldA1 ASN 178 HD22 0.06 0.01 -0.07 -0.04 7.74 7.70 3kldA1 LEU 179 H -0.66 0.67 0.26 -0.55 8.37 8.09 3kldA1 LEU 179 HA -0.47 0.21 0.91 -0.75 4.35 4.24 3kldA1 LEU 179 HB2 -1.87 0.02 -0.09 -0.04 1.64 -0.35 3kldA1 LEU 179 HB3 -1.64 -0.01 0.11 -0.04 1.64 0.07 3kldA1 LEU 179 HG -0.58 -0.03 -0.37 -0.04 1.64 0.62 3kldA1 LEU 179 HD13 -0.31 0.02 -0.21 -0.04 0.93 0.38 3kldA1 LEU 179 HD23 -0.60 -0.00 -0.15 -0.04 0.89 0.10 3kldA1 TYR 180 H -0.04 0.79 0.31 -0.55 8.29 8.81 3kldA1 TYR 180 HA -0.08 0.18 0.89 -0.75 4.56 4.79 3kldA1 TYR 180 HB2 0.02 -0.02 0.08 -0.04 3.06 3.09 3kldA1 TYR 180 HB3 0.27 0.04 -0.12 -0.04 2.98 3.13 3kldA1 TYR 180 HD2 -0.04 0.16 -0.12 -0.04 7.15 7.10 3kldA1 TYR 180 HE2 -0.02 -0.01 -0.13 -0.04 6.85 6.64 3kldA1 ILE 181 H 0.01 0.83 0.29 -0.55 8.25 8.83 3kldA1 ILE 181 HA 0.07 0.31 1.14 -0.75 4.18 4.94 3kldA1 ILE 181 HB -0.10 -0.03 0.08 -0.04 1.89 1.81 3kldA1 ILE 181 HG12 -0.13 0.03 -0.14 -0.04 1.49 1.21 3kldA1 ILE 181 HG13 -0.25 -0.05 -0.46 -0.04 1.21 0.41 3kldA1 ILE 181 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.57 3kldA1 ILE 181 HD13 -0.31 -0.01 -0.14 -0.04 0.88 0.37 3kldA1 ALA 182 H 0.21 0.75 0.27 -0.55 8.40 9.09 3kldA1 ALA 182 HA 0.09 -0.07 0.39 -0.75 4.34 3.99 3kldA1 ALA 182 HB3 0.02 0.02 0.24 -0.04 1.41 1.64 3kldA1 LYS 183 H 0.04 0.14 -0.30 -0.55 8.42 7.75 3kldA1 LYS 183 HA 0.03 0.20 0.30 -0.75 4.32 4.10 3kldA1 LYS 183 HB2 -0.03 0.31 -0.21 -0.04 1.87 1.89 3kldA1 LYS 183 HB3 0.00 -0.13 0.03 -0.04 1.79 1.65 3kldA1 LYS 183 HG2 0.01 -0.04 -0.22 -0.04 1.46 1.16 3kldA1 LYS 183 HG3 0.01 0.13 -0.02 -0.04 1.46 1.54 3kldA1 LYS 183 HD2 -0.02 0.03 0.04 -0.04 1.69 1.69 3kldA1 LYS 183 HD3 -0.05 -0.01 0.05 -0.04 1.68 1.64 3kldA1 LYS 183 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.90 3kldA1 LYS 183 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3kldA1 VAL 184 H 0.02 0.58 0.06 -0.55 8.24 8.34 3kldA1 VAL 184 HA -0.01 0.03 0.40 -0.75 4.13 3.80 3kldA1 VAL 184 HB 0.00 0.01 0.16 -0.04 2.12 2.25 3kldA1 VAL 184 HG13 -0.00 -0.04 -0.34 -0.04 0.97 0.55 3kldA1 VAL 184 HG23 -0.04 0.04 -0.10 -0.04 0.95 0.81 3kldA1 GLU 185 H 0.01 0.19 0.20 -0.55 8.60 8.45 3kldA1 GLU 185 HA 0.02 0.19 0.88 -0.75 4.29 4.62 3kldA1 GLU 185 HB2 0.03 -0.11 -0.00 -0.04 2.09 1.97 3kldA1 GLU 185 HB3 0.03 -0.01 0.16 -0.04 1.99 2.12 3kldA1 GLU 185 HG2 0.02 0.11 -0.47 -0.04 2.34 1.96 3kldA1 GLU 185 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 3kldA1 LYS 186 H 0.03 0.19 0.16 -0.55 8.42 8.24 3kldA1 LYS 186 HA 0.04 0.10 0.25 -0.75 4.32 3.95 3kldA1 LYS 186 HB2 0.02 0.02 0.13 -0.04 1.87 2.01 3kldA1 LYS 186 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 3kldA1 LYS 186 HG2 0.03 0.04 -0.11 -0.04 1.46 1.38 3kldA1 LYS 186 HG3 0.03 -0.00 0.09 -0.04 1.46 1.54 3kldA1 LYS 186 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 3kldA1 LYS 186 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 3kldA1 LYS 186 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3kldA1 LYS 186 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 3kldA1 SER 187 H 0.05 0.02 -0.19 -0.55 8.46 7.79 3kldA1 SER 187 HA 0.08 0.12 0.38 -0.75 4.49 4.32 3kldA1 SER 187 HB2 0.10 0.07 0.07 -0.04 3.95 4.16 3kldA1 SER 187 HB3 0.06 -0.03 0.08 -0.04 3.93 3.99 3kldA1 ASP 188 H 0.06 0.30 -0.49 -0.55 8.40 7.72 3kldA1 ASP 188 HA -0.05 0.08 0.36 -0.75 4.63 4.28 3kldA1 ASP 188 HB2 0.01 0.10 -0.02 -0.04 2.71 2.76 3kldA1 ASP 188 HB3 -0.04 -0.00 0.01 -0.04 2.70 2.63 3kldA1 VAL 189 H 0.14 0.33 -0.39 -0.55 8.24 7.78 3kldA1 VAL 189 HA 0.17 0.08 0.40 -0.75 4.13 4.02 3kldA1 VAL 189 HB 0.08 -0.14 0.12 -0.04 2.12 2.14 3kldA1 VAL 189 HG13 0.08 0.11 0.13 -0.04 0.97 1.24 3kldA1 VAL 189 HG23 0.07 0.04 0.01 -0.04 0.95 1.03 3kldA1 GLY 190 H 0.25 0.49 0.44 -0.55 8.43 9.07 3kldA1 GLY 190 HA2 0.07 -0.02 0.33 -0.51 4.01 3.88 3kldA1 GLY 190 HA3 0.12 0.12 0.76 -0.51 4.01 4.50 3kldA1 ASN 191 H -0.06 0.10 0.24 -0.55 8.53 8.27 3kldA1 ASN 191 HA 0.18 0.27 0.80 -0.75 4.76 5.25 3kldA1 ASN 191 HB2 -0.01 -0.09 0.13 -0.04 2.88 2.87 3kldA1 ASN 191 HB3 0.06 0.06 -0.10 -0.04 2.79 2.76 3kldA1 ASN 191 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 3kldA1 ASN 191 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.68 3kldA1 TYR 192 H 0.36 0.45 0.26 -0.55 8.29 8.81 3kldA1 TYR 192 HA 0.32 0.39 1.19 -0.75 4.56 5.71 3kldA1 TYR 192 HB2 0.22 0.03 0.18 -0.04 3.06 3.45 3kldA1 TYR 192 HB3 0.44 -0.02 -0.05 -0.04 2.98 3.31 3kldA1 TYR 192 HD2 0.04 0.06 -0.09 -0.04 7.15 7.12 3kldA1 TYR 192 HE2 -0.28 0.05 -0.10 -0.04 6.85 6.47 3kldA1 THR 193 H 0.26 0.53 0.32 -0.55 8.28 8.84 3kldA1 THR 193 HA -0.03 0.28 0.93 -0.75 4.39 4.82 3kldA1 THR 193 HB -0.13 0.30 -0.07 -0.04 4.32 4.38 3kldA1 THR 193 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.98 3kldA1 CYS 194 H -0.62 0.24 0.12 -0.55 8.50 7.69 3kldA1 CYS 194 HA -1.71 0.10 0.75 -0.75 4.58 2.97 3kldA1 CYS 194 HB2 -1.92 0.01 0.03 -0.04 2.97 1.05 3kldA1 CYS 194 HB3 -0.62 0.01 0.13 -0.04 2.97 2.45 3kldA1 VAL 195 H -0.40 1.04 0.46 -0.55 8.24 8.79 3kldA1 VAL 195 HA -0.15 0.29 1.22 -0.75 4.13 4.73 3kldA1 VAL 195 HB -0.10 -0.04 -0.15 -0.04 2.12 1.78 3kldA1 VAL 195 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.79 3kldA1 VAL 195 HG23 -0.08 -0.00 -0.23 -0.04 0.95 0.59 3kldA1 VAL 196 H -0.07 0.75 0.32 -0.55 8.24 8.69 3kldA1 VAL 196 HA -0.22 0.27 1.08 -0.75 4.13 4.51 3kldA1 VAL 196 HB 0.00 -0.01 -0.11 -0.04 2.12 1.96 3kldA1 VAL 196 HG13 0.07 -0.01 0.01 -0.04 0.97 1.00 3kldA1 VAL 196 HG23 -0.31 -0.01 -0.19 -0.04 0.95 0.39 3kldA1 THR 197 H -0.32 0.58 0.34 -0.55 8.28 8.34 3kldA1 THR 197 HA -0.16 0.30 0.98 -0.75 4.39 4.76 3kldA1 THR 197 HB -0.15 -0.09 0.04 -0.04 4.32 4.08 3kldA1 THR 197 HG23 -0.08 -0.00 -0.41 -0.04 1.22 0.69 3kldA1 ASN 198 H -0.10 0.80 0.22 -0.55 8.53 8.90 3kldA1 ASN 198 HA -0.11 0.22 0.79 -0.75 4.76 4.90 3kldA1 ASN 198 HB2 -0.04 0.13 -0.03 -0.04 2.88 2.91 3kldA1 ASN 198 HB3 0.01 -0.15 0.15 -0.04 2.79 2.76 3kldA1 ASN 198 HD21 -0.01 0.27 0.09 -0.04 7.03 7.33 3kldA1 ASN 198 HD22 -0.02 0.17 -0.25 -0.04 7.74 7.60 3kldA1 THR 199 H -0.07 0.88 0.31 -0.55 8.28 8.85 3kldA1 THR 199 HA -0.04 0.07 0.30 -0.75 4.39 3.96 3kldA1 THR 199 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 3kldA1 THR 199 HG23 -0.06 0.00 -0.14 -0.04 1.22 0.98 3kldA1 VAL 200 H -0.02 0.04 -0.39 -0.55 8.24 7.32 3kldA1 VAL 200 HA -0.01 0.21 0.71 -0.75 4.13 4.29 3kldA1 VAL 200 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 3kldA1 VAL 200 HG13 0.00 0.01 -0.13 -0.04 0.97 0.82 3kldA1 VAL 200 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 3kldA1 THR 201 H 0.00 0.05 -0.06 -0.55 8.28 7.73 3kldA1 THR 201 HA -0.01 0.25 0.77 -0.75 4.39 4.64 3kldA1 THR 201 HB 0.01 0.05 0.08 -0.04 4.32 4.42 3kldA1 THR 201 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3kldA1 ASN 202 H -0.00 0.21 -0.21 -0.55 8.53 7.99 3kldA1 ASN 202 HA -0.01 0.06 0.21 -0.75 4.76 4.27 3kldA1 ASN 202 HB2 -0.00 -0.00 -0.20 -0.04 2.88 2.63 3kldA1 ASN 202 HB3 0.01 0.19 0.14 -0.04 2.79 3.09 3kldA1 ASN 202 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 3kldA1 ASN 202 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 3kldA1 HIS 203 H 0.09 -0.08 -0.34 -0.55 8.41 7.54 3kldA1 HIS 203 HA -0.02 0.16 0.75 -0.75 4.63 4.77 3kldA1 HIS 203 HB2 -0.01 0.04 -0.01 -0.04 3.26 3.24 3kldA1 HIS 203 HB3 -0.02 -0.11 0.02 -0.04 3.20 3.05 3kldA1 HIS 203 HD2 0.01 0.01 -0.10 -0.04 6.97 6.84 3kldA1 HIS 203 HE1 0.00 -0.03 0.06 -0.04 7.75 7.74 3kldA1 LYS 204 H -0.39 0.19 0.19 -0.55 8.42 7.85 3kldA1 LYS 204 HA -0.25 0.31 1.04 -0.75 4.32 4.67 3kldA1 LYS 204 HB2 -0.12 0.00 -0.04 -0.04 1.87 1.67 3kldA1 LYS 204 HB3 -0.15 -0.03 -0.02 -0.04 1.79 1.55 3kldA1 LYS 204 HG2 -0.11 0.01 -0.19 -0.04 1.46 1.12 3kldA1 LYS 204 HG3 -0.12 0.01 -0.24 -0.04 1.46 1.07 3kldA1 LYS 204 HD2 -0.06 -0.02 -0.13 -0.04 1.69 1.44 3kldA1 LYS 204 HD3 -0.06 -0.02 -0.18 -0.04 1.68 1.38 3kldA1 LYS 204 HE2 -0.06 0.02 -0.09 -0.04 2.99 2.82 3kldA1 LYS 204 HE3 -0.04 -0.03 -0.09 -0.04 2.99 2.79 3kldA1 VAL 205 H -0.17 0.79 0.35 -0.55 8.24 8.66 3kldA1 VAL 205 HA -0.10 0.13 0.74 -0.75 4.13 4.15 3kldA1 VAL 205 HB 0.10 -0.02 0.08 -0.04 2.12 2.24 3kldA1 VAL 205 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.63 3kldA1 VAL 205 HG23 0.05 0.06 -0.09 -0.04 0.95 0.92 3kldA1 LEU 206 H -0.01 0.16 0.16 -0.55 8.37 8.13 3kldA1 LEU 206 HA -0.13 0.24 0.96 -0.75 4.35 4.66 3kldA1 LEU 206 HB2 -0.07 -0.04 0.09 -0.04 1.64 1.58 3kldA1 LEU 206 HB3 -0.13 0.14 -0.02 -0.04 1.64 1.59 3kldA1 LEU 206 HG -0.05 -0.03 -0.06 -0.04 1.64 1.46 3kldA1 LEU 206 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.76 3kldA1 LEU 206 HD23 -0.09 -0.01 -0.24 -0.04 0.89 0.51 3kldA1 GLY 207 H -0.51 0.40 0.27 -0.55 8.43 8.03 3kldA1 GLY 207 HA2 -1.19 0.11 0.75 -0.51 4.01 3.16 3kldA1 GLY 207 HA3 -1.60 0.06 0.37 -0.51 4.01 2.34 3kldA1 PRO 208 HA -0.10 0.08 0.48 -0.51 4.44 4.39 3kldA1 PRO 208 HB2 -0.05 -0.01 -0.30 -0.04 2.28 1.89 3kldA1 PRO 208 HB3 -0.04 0.11 -0.25 -0.04 2.02 1.80 3kldA1 PRO 208 HG2 -0.03 -0.02 -0.10 -0.04 2.03 1.84 3kldA1 PRO 208 HG3 -0.03 0.18 0.13 -0.04 2.03 2.26 3kldA1 PRO 208 HD2 -0.47 0.09 0.18 -0.04 3.68 3.44 3kldA1 PRO 208 HD3 -0.33 0.13 0.21 -0.04 3.65 3.63 3kldA1 PRO 209 HA 0.05 0.23 0.36 -0.51 4.44 4.56 3kldA1 PRO 209 HB2 0.04 -0.02 -0.10 -0.04 2.28 2.16 3kldA1 PRO 209 HB3 0.05 -0.06 -0.13 -0.04 2.02 1.84 3kldA1 PRO 209 HG2 0.00 -0.00 0.04 -0.04 2.03 2.03 3kldA1 PRO 209 HG3 -0.01 0.05 0.02 -0.04 2.03 2.04 3kldA1 PRO 209 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 3kldA1 PRO 209 HD3 -0.04 0.13 0.24 -0.04 3.65 3.94 3kldA1 THR 210 H 0.19 0.60 0.35 -0.55 8.28 8.86 3kldA1 THR 210 HA 0.08 0.24 0.94 -0.75 4.39 4.89 3kldA1 THR 210 HB 0.09 0.02 0.06 -0.04 4.32 4.45 3kldA1 THR 210 HG23 0.23 -0.01 0.17 -0.04 1.22 1.57 3kldA1 PRO 211 HA 0.13 0.06 0.52 -0.51 4.44 4.65 3kldA1 PRO 211 HB2 0.06 -0.05 0.03 -0.04 2.28 2.27 3kldA1 PRO 211 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 3kldA1 PRO 211 HG2 0.04 -0.01 0.00 -0.04 2.03 2.01 3kldA1 PRO 211 HG3 0.05 0.05 -0.01 -0.04 2.03 2.08 3kldA1 PRO 211 HD2 0.05 0.20 -0.04 -0.04 3.68 3.86 3kldA1 PRO 211 HD3 0.05 0.28 0.14 -0.04 3.65 4.09 3kldA1 LEU 212 H 0.20 0.76 0.46 -0.55 8.37 9.25 3kldA1 LEU 212 HA 0.06 0.28 1.22 -0.75 4.35 5.16 3kldA1 LEU 212 HB2 0.00 -0.02 0.02 -0.04 1.64 1.60 3kldA1 LEU 212 HB3 0.13 0.06 0.03 -0.04 1.64 1.82 3kldA1 LEU 212 HG 0.20 -0.02 -0.04 -0.04 1.64 1.75 3kldA1 LEU 212 HD13 0.02 -0.01 -0.39 -0.04 0.93 0.51 3kldA1 LEU 212 HD23 -0.25 -0.02 -0.13 -0.04 0.89 0.45 3kldA1 ILE 213 H 0.04 0.72 0.40 -0.55 8.25 8.85 3kldA1 ILE 213 HA 0.06 0.14 1.01 -0.75 4.18 4.64 3kldA1 ILE 213 HB 0.03 0.02 0.08 -0.04 1.89 1.98 3kldA1 ILE 213 HG12 0.03 0.07 -0.12 -0.04 1.49 1.43 3kldA1 ILE 213 HG13 0.02 -0.08 -0.21 -0.04 1.21 0.90 3kldA1 ILE 213 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 3kldA1 ILE 213 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 3kldA1 LEU 214 H 0.03 0.11 0.15 -0.55 8.37 8.12 3kldA1 LEU 214 HA 0.02 0.30 0.78 -0.75 4.35 4.69 3kldA1 LEU 214 HB2 0.02 -0.05 0.14 -0.04 1.64 1.72 3kldA1 LEU 214 HB3 0.02 0.04 -0.16 -0.04 1.64 1.50 3kldA1 LEU 214 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 3kldA1 LEU 214 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 3kldA1 LEU 214 HD23 0.02 0.04 -0.04 -0.04 0.89 0.86 3kldA1 ARG 215 H 0.01 0.59 0.12 -0.55 8.46 8.62 3kldA1 ARG 215 HA 0.01 0.12 0.73 -0.75 4.34 4.44 3kldA1 ARG 215 HB2 0.00 -0.02 -0.08 -0.04 1.90 1.76 3kldA1 ARG 215 HB3 0.00 0.03 -0.11 -0.04 1.80 1.68 3kldA1 ARG 215 HG2 0.00 -0.02 -0.86 -0.04 1.67 0.74 3kldA1 ARG 215 HG3 0.00 -0.05 -0.12 -0.04 1.67 1.46 3kldA1 ARG 215 HD2 -0.00 0.08 -0.18 -0.04 3.22 3.07 3kldA1 ARG 215 HD3 -0.00 -0.03 -0.12 -0.04 3.22 3.03 3kldA1 ASN 216 H 0.01 0.16 -0.02 -0.55 8.53 8.13 3kldA1 ASN 216 HA 0.01 0.23 0.59 -0.75 4.76 4.84 3kldA1 ASN 216 HB2 0.01 -0.03 0.15 -0.04 2.88 2.96 3kldA1 ASN 216 HB3 0.01 0.02 0.19 -0.04 2.79 2.97 3kldA1 ASN 216 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 3kldA1 ASN 216 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 3kldA1 ASP 217 H 0.00 0.10 -0.59 -0.55 8.40 7.37 3kldA1 ASP 217 HA 0.00 0.18 0.78 -0.75 4.63 4.83 3kldA1 ASP 217 HB2 0.00 -0.12 0.18 -0.04 2.71 2.73 3kldA1 ASP 217 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 3kldA1 GLY 218 H 0.00 0.04 0.04 -0.55 8.43 7.97 3kldA1 GLY 218 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 3kldA1 GLY 218 HA3 0.01 0.06 0.38 -0.51 4.01 3.94 3kldA1 VAL 219 H 0.01 0.08 0.15 -0.55 8.24 7.93 3kldA1 VAL 219 HA 0.02 0.25 0.73 -0.75 4.13 4.37 3kldA1 VAL 219 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 3kldA1 VAL 219 HG13 0.02 0.04 -0.06 -0.04 0.97 0.92 3kldA1 VAL 219 HG23 0.01 -0.02 0.01 -0.04 0.95 0.90 3kldA1 MET 220 H 0.03 0.63 0.19 -0.55 8.47 8.77 3kldA1 MET 220 HA 0.03 -0.05 0.42 -0.75 4.52 4.17 3kldA1 MET 220 HB2 0.05 -0.07 -0.23 -0.04 2.15 1.86 3kldA1 MET 220 HB3 0.09 0.11 -0.18 -0.04 2.03 2.01 3kldA1 MET 220 HG2 0.21 0.02 -0.09 -0.04 2.63 2.73 3kldA1 MET 220 HG3 0.12 0.10 -0.04 -0.04 2.56 2.70 3kldA1 MET 220 HE3 -0.12 -0.00 -0.01 -0.04 2.10 1.92 3kldA1 GLY 221 H 0.05 0.03 0.13 -0.55 8.43 8.09 3kldA1 GLY 221 HA2 0.04 0.07 0.54 -0.51 4.01 4.15 3kldA1 GLY 221 HA3 0.05 -0.01 0.37 -0.51 4.01 3.92 3kldA1 GLU 222 H 0.05 0.02 0.15 -0.55 8.60 8.27 3kldA1 GLU 222 HA -0.02 0.23 0.70 -0.75 4.29 4.45 3kldA1 GLU 222 HB2 0.00 -0.09 0.08 -0.04 2.09 2.04 3kldA1 GLU 222 HB3 -0.05 0.09 0.14 -0.04 1.99 2.12 3kldA1 GLU 222 HG2 -0.05 0.02 -0.29 -0.04 2.34 1.97 3kldA1 GLU 222 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.16 3kldA1 TYR 223 H -0.23 0.72 0.35 -0.55 8.29 8.57 3kldA1 TYR 223 HA -0.02 0.01 0.55 -0.75 4.56 4.35 3kldA1 TYR 223 HB2 -0.02 -0.04 0.04 -0.04 3.06 3.00 3kldA1 TYR 223 HB3 -0.02 0.16 -0.26 -0.04 2.98 2.82 3kldA1 TYR 223 HD2 -0.02 0.23 -0.31 -0.04 7.15 7.01 3kldA1 TYR 223 HE2 -0.02 0.05 -0.11 -0.04 6.85 6.73 3kldA1 GLU 224 H 0.11 0.09 0.06 -0.55 8.60 8.31 3kldA1 GLU 224 HA -0.03 -0.04 0.06 -0.75 4.29 3.52 3kldA1 GLU 224 HB2 0.08 -0.09 -0.01 -0.04 2.09 2.04 3kldA1 GLU 224 HB3 0.03 0.23 -0.39 -0.04 1.99 1.82 3kldA1 GLU 224 HG2 -0.01 -0.08 -0.09 -0.04 2.34 2.12 3kldA1 GLU 224 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 3kldA1 PRO 225 HA -0.09 0.30 0.52 -0.51 4.44 4.67 3kldA1 PRO 225 HB2 -0.10 -0.06 -0.16 -0.04 2.28 1.92 3kldA1 PRO 225 HB3 -0.14 0.02 -0.16 -0.04 2.02 1.70 3kldA1 PRO 225 HG2 -0.10 0.06 -0.37 -0.04 2.03 1.58 3kldA1 PRO 225 HG3 -0.13 0.07 -0.26 -0.04 2.03 1.68 3kldA1 PRO 225 HD2 -0.06 0.04 -0.23 -0.04 3.68 3.39 3kldA1 PRO 225 HD3 -0.08 -0.01 0.01 -0.04 3.65 3.53 3kldA1 LYS 226 H 0.03 0.73 0.27 -0.55 8.42 8.89 3kldA1 LYS 226 HA -0.00 0.14 0.80 -0.75 4.32 4.51 3kldA1 LYS 226 HB2 0.06 0.05 -0.01 -0.04 1.87 1.93 3kldA1 LYS 226 HB3 0.07 -0.05 0.13 -0.04 1.79 1.90 3kldA1 LYS 226 HG2 0.02 -0.02 -0.40 -0.04 1.46 1.02 3kldA1 LYS 226 HG3 0.01 0.03 -0.10 -0.04 1.46 1.36 3kldA1 LYS 226 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 3kldA1 LYS 226 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 3kldA1 LYS 226 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3kldA1 LYS 226 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 3kldA1 ILE 227 H -0.05 0.19 -0.07 -0.55 8.25 7.76 3kldA1 ILE 227 HA -0.10 0.04 0.45 -0.75 4.18 3.82 3kldA1 ILE 227 HB -0.07 0.01 0.04 -0.04 1.89 1.82 3kldA1 ILE 227 HG12 -0.15 -0.00 -0.21 -0.04 1.49 1.09 3kldA1 ILE 227 HG13 -0.10 -0.00 -0.14 -0.04 1.21 0.93 3kldA1 ILE 227 HG23 -0.09 -0.02 -0.27 -0.04 0.93 0.51 3kldA1 ILE 227 HD13 -0.12 0.03 -0.29 -0.04 0.88 0.46 3kldA1 GLU 228 H -0.04 0.62 0.52 -0.55 8.60 9.16 3kldA1 GLU 228 HA 0.04 0.14 0.49 -0.75 4.29 4.21 3kldA1 GLU 228 HB2 0.11 0.03 -0.01 -0.04 2.09 2.18 3kldA1 GLU 228 HB3 0.14 0.00 -0.02 -0.04 1.99 2.08 3kldA1 GLU 228 HG2 0.33 -0.04 -0.13 -0.04 2.34 2.47 3kldA1 GLU 228 HG3 0.38 -0.03 -0.11 -0.04 2.34 2.54 3kldA1 VAL 229 H -0.07 0.33 0.17 -0.55 8.24 8.12 3kldA1 VAL 229 HA 0.01 0.21 0.73 -0.75 4.13 4.33 3kldA1 VAL 229 HB -0.04 -0.07 -0.19 -0.04 2.12 1.78 3kldA1 VAL 229 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.95 3kldA1 VAL 229 HG23 -0.75 0.02 -0.20 -0.04 0.95 -0.02 3kldA1 GLN 230 H 0.02 0.30 0.09 -0.55 8.47 8.34 3kldA1 GLN 230 HA 0.12 0.29 0.53 -0.75 4.36 4.55 3kldA1 GLN 230 HB2 -0.17 0.02 0.12 -0.04 2.15 2.08 3kldA1 GLN 230 HB3 -0.07 -0.03 -0.31 -0.04 2.02 1.57 3kldA1 GLN 230 HG2 -0.06 -0.10 -0.15 -0.04 2.40 2.04 3kldA1 GLN 230 HG3 -0.16 0.25 -0.33 -0.04 2.39 2.10 3kldA1 GLN 230 HE21 -0.08 0.00 -0.07 -0.04 6.97 6.78 3kldA1 GLN 230 HE22 -0.06 0.01 -0.22 -0.04 7.69 7.38 3kldA1 PHE 231 H 0.45 0.30 0.21 -0.55 8.34 8.75 3kldA1 PHE 231 HA 0.06 0.06 0.63 -0.75 4.62 4.62 3kldA1 PHE 231 HB2 0.07 0.08 0.10 -0.04 3.15 3.35 3kldA1 PHE 231 HB3 0.14 -0.25 0.21 -0.04 3.06 3.12 3kldA1 PHE 231 HD2 0.17 0.19 -0.09 -0.04 7.28 7.52 3kldA1 PHE 231 HE2 0.11 -0.04 -0.17 -0.04 7.38 7.24 3kldA1 PHE 231 HZ 0.19 0.12 -0.34 -0.04 7.32 7.24 3kldA1 PRO 232 HA -0.02 0.05 0.44 -0.51 4.44 4.39 3kldA1 PRO 232 HB2 0.08 0.16 -0.09 -0.04 2.28 2.38 3kldA1 PRO 232 HB3 0.03 -0.01 0.17 -0.04 2.02 2.17 3kldA1 PRO 232 HG2 0.08 0.07 0.13 -0.04 2.03 2.26 3kldA1 PRO 232 HG3 0.06 0.03 0.14 -0.04 2.03 2.22 3kldA1 PRO 232 HD2 0.21 0.09 0.20 -0.04 3.68 4.14 3kldA1 PRO 232 HD3 0.14 0.14 0.28 -0.04 3.65 4.17 3kldA1 GLU 233 H -0.02 0.11 0.20 -0.55 8.60 8.34 3kldA1 GLU 233 HA -0.02 0.29 0.66 -0.75 4.29 4.46 3kldA1 GLU 233 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 3kldA1 GLU 233 HB3 0.01 -0.04 0.07 -0.04 1.99 2.00 3kldA1 GLU 233 HG2 -0.05 0.11 0.13 -0.04 2.34 2.49 3kldA1 GLU 233 HG3 -0.04 -0.02 0.13 -0.04 2.34 2.37 3kldA1 THR 234 H 0.05 0.13 -0.21 -0.55 8.28 7.70 3kldA1 THR 234 HA 0.08 0.19 0.89 -0.75 4.39 4.80 3kldA1 THR 234 HB 0.03 -0.05 0.09 -0.04 4.32 4.35 3kldA1 THR 234 HG23 0.04 0.00 -0.21 -0.04 1.22 1.01 3kldA1 VAL 235 H 0.08 0.71 0.21 -0.55 8.24 8.69 3kldA1 VAL 235 HA 0.04 0.21 0.93 -0.75 4.13 4.56 3kldA1 VAL 235 HB 0.04 -0.06 0.01 -0.04 2.12 2.07 3kldA1 VAL 235 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.67 3kldA1 VAL 235 HG23 0.18 0.00 -0.28 -0.04 0.95 0.81 3kldA1 PRO 236 HA 0.07 0.14 0.67 -0.51 4.44 4.81 3kldA1 PRO 236 HB2 0.07 -0.00 0.03 -0.04 2.28 2.34 3kldA1 PRO 236 HB3 -0.09 0.03 0.04 -0.04 2.02 1.97 3kldA1 PRO 236 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 3kldA1 PRO 236 HG3 -0.00 0.02 -0.00 -0.04 2.03 2.01 3kldA1 PRO 236 HD2 0.02 0.09 0.23 -0.04 3.68 3.97 3kldA1 PRO 236 HD3 0.02 0.23 0.07 -0.04 3.65 3.93 3kldA1 ALA 237 H 0.03 0.72 0.19 -0.55 8.40 8.79 3kldA1 ALA 237 HA -0.35 0.15 0.84 -0.75 4.34 4.22 3kldA1 ALA 237 HB3 -0.92 -0.01 -0.21 -0.04 1.41 0.23 3kldA1 GLU 238 H -0.37 0.17 0.03 -0.55 8.60 7.88 3kldA1 GLU 238 HA -1.39 0.12 0.37 -0.75 4.29 2.65 3kldA1 GLU 238 HB2 -0.57 -0.00 0.03 -0.04 2.09 1.50 3kldA1 GLU 238 HB3 -0.32 -0.06 0.08 -0.04 1.99 1.65 3kldA1 GLU 238 HG2 -0.37 0.24 -0.15 -0.04 2.34 2.01 3kldA1 GLU 238 HG3 -0.91 -0.03 0.02 -0.04 2.34 1.38 3kldA1 LYS 239 H -0.80 0.77 0.45 -0.55 8.42 8.29 3kldA1 LYS 239 HA 0.16 0.19 0.47 -0.75 4.32 4.39 3kldA1 LYS 239 HB2 -0.52 -0.03 0.13 -0.04 1.87 1.40 3kldA1 LYS 239 HB3 -0.28 -0.06 0.24 -0.04 1.79 1.64 3kldA1 LYS 239 HG2 0.02 0.01 -0.27 -0.04 1.46 1.19 3kldA1 LYS 239 HG3 0.23 0.00 0.07 -0.04 1.46 1.72 3kldA1 LYS 239 HD2 0.21 -0.05 -0.03 -0.04 1.69 1.78 3kldA1 LYS 239 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3kldA1 LYS 239 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 3kldA1 LYS 239 HE3 0.12 -0.03 -0.02 -0.04 2.99 3.02 3kldA1 GLY 240 H 0.13 0.77 0.22 -0.55 8.43 9.00 3kldA1 GLY 240 HA2 0.03 -0.03 0.28 -0.51 4.01 3.78 3kldA1 GLY 240 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 3kldA1 THR 241 H -0.03 0.59 -0.44 -0.55 8.28 7.86 3kldA1 THR 241 HA -0.02 0.14 0.72 -0.75 4.39 4.48 3kldA1 THR 241 HB -0.06 -0.04 0.09 -0.04 4.32 4.28 3kldA1 THR 241 HG23 -0.10 0.05 -0.08 -0.04 1.22 1.05 3kldA1 THR 242 H -0.02 0.16 0.14 -0.55 8.28 8.02 3kldA1 THR 242 HA 0.03 0.47 1.16 -0.75 4.39 5.29 3kldA1 THR 242 HB -0.00 -0.04 -0.13 -0.04 4.32 4.11 3kldA1 THR 242 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.21 3kldA1 VAL 243 H 0.02 0.59 0.16 -0.55 8.24 8.46 3kldA1 VAL 243 HA -0.11 0.16 0.94 -0.75 4.13 4.37 3kldA1 VAL 243 HB -0.24 0.05 0.02 -0.04 2.12 1.92 3kldA1 VAL 243 HG13 -0.44 0.01 -0.15 -0.04 0.97 0.34 3kldA1 VAL 243 HG23 -0.27 0.00 -0.13 -0.04 0.95 0.51 3kldA1 LYS 244 H -0.08 0.21 0.16 -0.55 8.42 8.16 3kldA1 LYS 244 HA -0.13 0.31 1.07 -0.75 4.32 4.82 3kldA1 LYS 244 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.86 3kldA1 LYS 244 HB3 -0.02 -0.01 -0.08 -0.04 1.79 1.63 3kldA1 LYS 244 HG2 -0.03 -0.00 -0.19 -0.04 1.46 1.19 3kldA1 LYS 244 HG3 -0.04 -0.02 -0.44 -0.04 1.46 0.91 3kldA1 LYS 244 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 3kldA1 LYS 244 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.54 3kldA1 LYS 244 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 3kldA1 LYS 244 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.82 3kldA1 LEU 245 H -0.27 0.79 0.33 -0.55 8.37 8.68 3kldA1 LEU 245 HA -0.02 0.13 0.88 -0.75 4.35 4.59 3kldA1 LEU 245 HB2 -0.72 -0.04 0.08 -0.04 1.64 0.92 3kldA1 LEU 245 HB3 -0.46 0.03 -0.04 -0.04 1.64 1.13 3kldA1 LEU 245 HG -0.45 0.02 -0.21 -0.04 1.64 0.96 3kldA1 LEU 245 HD13 -0.82 0.00 -0.12 -0.04 0.93 -0.05 3kldA1 LEU 245 HD23 -0.22 0.03 -0.20 -0.04 0.89 0.47 3kldA1 GLU 246 H 0.28 0.15 0.11 -0.55 8.60 8.59 3kldA1 GLU 246 HA 0.30 0.36 1.12 -0.75 4.29 5.32 3kldA1 GLU 246 HB2 0.20 -0.04 -0.12 -0.04 2.09 2.09 3kldA1 GLU 246 HB3 0.23 0.03 -0.07 -0.04 1.99 2.14 3kldA1 GLU 246 HG2 0.21 0.10 -0.12 -0.04 2.34 2.48 3kldA1 GLU 246 HG3 0.14 0.01 -0.23 -0.04 2.34 2.22 3kldA1 CYS 247 H 0.18 0.71 0.15 -0.55 8.50 8.99 3kldA1 CYS 247 HA 0.03 0.27 0.54 -0.75 4.58 4.66 3kldA1 CYS 247 HB2 -0.05 0.05 -0.06 -0.04 2.97 2.88 3kldA1 CYS 247 HB3 -0.55 0.02 -0.03 -0.04 2.97 2.36 3kldA1 PHE 248 H -0.05 0.46 0.25 -0.55 8.34 8.44 3kldA1 PHE 248 HA -0.26 0.19 0.43 -0.75 4.62 4.23 3kldA1 PHE 248 HB2 -0.74 0.00 -0.19 -0.04 3.15 2.18 3kldA1 PHE 248 HB3 -0.28 -0.09 -0.06 -0.04 3.06 2.60 3kldA1 PHE 248 HD2 -0.19 -0.02 -0.15 -0.04 7.28 6.88 3kldA1 PHE 248 HE2 0.02 0.04 -0.17 -0.04 7.38 7.23 3kldA1 PHE 248 HZ 0.04 -0.01 -0.40 -0.04 7.32 6.91 3kldA1 ALA 249 H -1.01 0.30 0.07 -0.55 8.40 7.21 3kldA1 ALA 249 HA -0.14 0.15 1.01 -0.75 4.34 4.60 3kldA1 ALA 249 HB3 -0.23 0.00 -0.26 -0.04 1.41 0.88 3kldA1 LEU 250 H -0.02 0.52 0.29 -0.55 8.37 8.61 3kldA1 LEU 250 HA -0.00 0.11 0.89 -0.75 4.35 4.60 3kldA1 LEU 250 HB2 0.12 -0.02 0.06 -0.04 1.64 1.76 3kldA1 LEU 250 HB3 0.11 0.06 0.15 -0.04 1.64 1.93 3kldA1 LEU 250 HG 0.12 -0.02 -0.03 -0.04 1.64 1.67 3kldA1 LEU 250 HD13 0.10 -0.01 -0.23 -0.04 0.93 0.74 3kldA1 LEU 250 HD23 0.22 0.03 -0.28 -0.04 0.89 0.82 3kldA1 GLY 251 H -0.05 0.63 0.25 -0.55 8.43 8.71 3kldA1 GLY 251 HA2 -0.59 0.06 0.38 -0.51 4.01 3.34 3kldA1 GLY 251 HA3 -0.25 0.05 0.14 -0.51 4.01 3.44 3kldA1 ASN 252 H -0.89 0.35 0.07 -0.55 8.53 7.51 3kldA1 ASN 252 HA -0.18 -0.02 0.61 -0.75 4.76 4.41 3kldA1 ASN 252 HB2 -0.14 0.18 -0.04 -0.04 2.88 2.84 3kldA1 ASN 252 HB3 -0.33 -0.00 0.20 -0.04 2.79 2.61 3kldA1 ASN 252 HD21 -0.00 -0.09 -0.15 -0.04 7.03 6.75 3kldA1 ASN 252 HD22 0.04 0.38 -0.39 -0.04 7.74 7.73 3kldA1 PRO 253 HA -0.09 0.05 0.32 -0.51 4.44 4.21 3kldA1 PRO 253 HB2 -0.08 0.09 -0.08 -0.04 2.28 2.17 3kldA1 PRO 253 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 3kldA1 PRO 253 HG2 -0.06 -0.04 0.10 -0.04 2.03 1.99 3kldA1 PRO 253 HG3 -0.05 0.05 0.07 -0.04 2.03 2.05 3kldA1 PRO 253 HD2 -0.10 -0.08 0.30 -0.04 3.68 3.75 3kldA1 PRO 253 HD3 -0.08 0.13 0.21 -0.04 3.65 3.86 3kldA1 VAL 254 H -0.06 0.00 0.07 -0.55 8.24 7.70 3kldA1 VAL 254 HA -0.10 0.24 0.28 -0.75 4.13 3.80 3kldA1 VAL 254 HB -0.03 -0.10 0.08 -0.04 2.12 2.03 3kldA1 VAL 254 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 3kldA1 VAL 254 HG23 -0.01 -0.04 0.06 -0.04 0.95 0.92 3kldA1 PRO 255 HA -0.13 0.18 0.49 -0.51 4.44 4.47 3kldA1 PRO 255 HB2 -0.27 -0.03 -0.13 -0.04 2.28 1.81 3kldA1 PRO 255 HB3 -0.18 -0.06 -0.09 -0.04 2.02 1.65 3kldA1 PRO 255 HG2 -0.23 -0.04 -0.43 -0.04 2.03 1.29 3kldA1 PRO 255 HG3 -0.18 0.03 -0.22 -0.04 2.03 1.62 3kldA1 PRO 255 HD2 -0.23 0.14 0.09 -0.04 3.68 3.64 3kldA1 PRO 255 HD3 -0.17 0.18 -0.02 -0.04 3.65 3.59 3kldA1 THR 256 H -0.10 0.59 0.39 -0.55 8.28 8.61 3kldA1 THR 256 HA -0.07 0.15 0.85 -0.75 4.39 4.57 3kldA1 THR 256 HB -0.05 0.02 0.04 -0.04 4.32 4.29 3kldA1 THR 256 HG23 -0.04 0.00 0.03 -0.04 1.22 1.17 3kldA1 ILE 257 H -0.08 0.22 0.15 -0.55 8.25 7.99 3kldA1 ILE 257 HA -0.22 0.24 0.96 -0.75 4.18 4.40 3kldA1 ILE 257 HB -0.07 0.01 0.12 -0.04 1.89 1.91 3kldA1 ILE 257 HG12 -0.26 -0.00 -0.31 -0.04 1.49 0.88 3kldA1 ILE 257 HG13 -0.19 0.06 -0.10 -0.04 1.21 0.95 3kldA1 ILE 257 HG23 -0.39 0.01 -0.21 -0.04 0.93 0.30 3kldA1 ILE 257 HD13 -0.33 -0.02 -0.18 -0.04 0.88 0.31 3kldA1 LEU 258 H -0.24 0.57 0.28 -0.55 8.37 8.44 3kldA1 LEU 258 HA -0.02 0.14 0.93 -0.75 4.35 4.64 3kldA1 LEU 258 HB2 -0.05 0.00 -0.08 -0.04 1.64 1.47 3kldA1 LEU 258 HB3 -0.09 -0.02 0.12 -0.04 1.64 1.62 3kldA1 LEU 258 HG 0.00 -0.02 -0.36 -0.04 1.64 1.21 3kldA1 LEU 258 HD13 0.05 -0.02 0.06 -0.04 0.93 0.98 3kldA1 LEU 258 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 3kldA1 TRP 259 H 0.24 0.17 0.15 -0.55 7.97 7.98 3kldA1 TRP 259 HA 0.05 0.33 1.08 -0.75 4.62 5.32 3kldA1 TRP 259 HB2 0.03 -0.03 0.09 -0.04 3.23 3.28 3kldA1 TRP 259 HB3 0.06 0.01 -0.01 -0.04 3.23 3.26 3kldA1 TRP 259 HD1 0.01 -0.01 -0.05 -0.04 7.22 7.12 3kldA1 TRP 259 HE1 -0.02 0.40 -0.17 -0.04 10.20 10.37 3kldA1 TRP 259 HE3 0.01 0.08 -0.10 -0.04 7.59 7.54 3kldA1 TRP 259 HZ2 -0.04 0.01 -0.39 -0.04 7.44 6.98 3kldA1 TRP 259 HZ3 -0.56 -0.01 -0.24 -0.04 7.13 6.28 3kldA1 TRP 259 HH2 -0.01 -0.04 -0.68 -0.04 7.19 6.42 3kldA1 ARG 260 H 0.26 0.65 0.36 -0.55 8.46 9.17 3kldA1 ARG 260 HA 0.10 0.09 0.50 -0.75 4.34 4.27 3kldA1 ARG 260 HB2 0.02 0.04 0.06 -0.04 1.90 1.98 3kldA1 ARG 260 HB3 0.05 0.07 -0.15 -0.04 1.80 1.73 3kldA1 ARG 260 HG2 0.05 0.03 -0.18 -0.04 1.67 1.53 3kldA1 ARG 260 HG3 0.03 -0.05 -0.42 -0.04 1.67 1.19 3kldA1 ARG 260 HD2 0.01 0.04 -0.14 -0.04 3.22 3.09 3kldA1 ARG 260 HD3 0.01 -0.01 -0.19 -0.04 3.22 2.99 3kldA1 ARG 261 H -0.05 0.27 0.12 -0.55 8.46 8.24 3kldA1 ARG 261 HA -0.28 0.22 1.07 -0.75 4.34 4.59 3kldA1 ARG 261 HB2 -0.15 0.16 0.08 -0.04 1.90 1.95 3kldA1 ARG 261 HB3 -0.26 -0.07 0.06 -0.04 1.80 1.49 3kldA1 ARG 261 HG2 -1.21 0.07 -0.08 -0.04 1.67 0.41 3kldA1 ARG 261 HG3 -0.32 -0.11 -0.16 -0.04 1.67 1.04 3kldA1 ARG 261 HD2 -0.16 -0.02 -0.16 -0.04 3.22 2.84 3kldA1 ARG 261 HD3 -0.13 0.16 -0.39 -0.04 3.22 2.82 3kldA1 ALA 262 H -0.06 0.59 0.14 -0.55 8.40 8.53 3kldA1 ALA 262 HA 0.00 0.07 0.23 -0.75 4.34 3.89 3kldA1 ALA 262 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 3kldA1 ASP 263 H -0.06 0.10 -0.30 -0.55 8.40 7.59 3kldA1 ASP 263 HA -0.02 0.16 0.43 -0.75 4.63 4.44 3kldA1 ASP 263 HB2 -0.02 0.02 0.16 -0.04 2.71 2.84 3kldA1 ASP 263 HB3 -0.02 -0.04 0.08 -0.04 2.70 2.68 3kldA1 GLY 264 H -0.04 0.61 -0.52 -0.55 8.43 7.93 3kldA1 GLY 264 HA2 -0.02 0.03 0.28 -0.51 4.01 3.78 3kldA1 GLY 264 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 3kldA1 LYS 265 H -0.05 -0.01 -0.59 -0.55 8.42 7.21 3kldA1 LYS 265 HA -0.03 0.08 0.53 -0.75 4.32 4.15 3kldA1 LYS 265 HB2 -0.07 -0.07 -0.04 -0.04 1.87 1.66 3kldA1 LYS 265 HB3 -0.04 0.10 0.00 -0.04 1.79 1.81 3kldA1 LYS 265 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 3kldA1 LYS 265 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.37 3kldA1 LYS 265 HD2 -0.05 0.03 -0.00 -0.04 1.69 1.63 3kldA1 LYS 265 HD3 -0.04 0.00 0.01 -0.04 1.68 1.62 3kldA1 LYS 265 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 3kldA1 LYS 265 HE3 -0.03 0.01 0.01 -0.04 2.99 2.95 3kldA1 PRO 266 HA -0.01 0.02 0.43 -0.51 4.44 4.38 3kldA1 PRO 266 HB2 -0.01 0.04 -0.10 -0.04 2.28 2.16 3kldA1 PRO 266 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 3kldA1 PRO 266 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3kldA1 PRO 266 HG3 -0.01 0.06 0.10 -0.04 2.03 2.15 3kldA1 PRO 266 HD2 -0.03 0.07 0.16 -0.04 3.68 3.85 3kldA1 PRO 266 HD3 -0.02 0.13 0.27 -0.04 3.65 3.99 3kldA1 ILE 267 H 0.02 0.09 0.12 -0.55 8.25 7.93 3kldA1 ILE 267 HA 0.03 0.08 0.52 -0.75 4.18 4.05 3kldA1 ILE 267 HB 0.05 0.00 0.05 -0.04 1.89 1.95 3kldA1 ILE 267 HG12 0.22 0.04 -0.10 -0.04 1.49 1.61 3kldA1 ILE 267 HG13 0.04 -0.05 -0.07 -0.04 1.21 1.09 3kldA1 ILE 267 HG23 0.04 0.04 -0.16 -0.04 0.93 0.81 3kldA1 ILE 267 HD13 0.19 0.02 -0.24 -0.04 0.88 0.81 3kldA1 ALA 268 H 0.01 0.11 0.10 -0.55 8.40 8.08 3kldA1 ALA 268 HA -0.02 0.06 0.26 -0.75 4.34 3.88 3kldA1 ALA 268 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.40 3kldA1 ARG 269 H -0.02 0.10 0.16 -0.55 8.46 8.15 3kldA1 ARG 269 HA -0.01 0.19 0.31 -0.75 4.34 4.08 3kldA1 ARG 269 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 3kldA1 ARG 269 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 3kldA1 ARG 269 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.61 3kldA1 ARG 269 HG3 -0.01 0.05 0.13 -0.04 1.67 1.80 3kldA1 ARG 269 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3kldA1 ARG 269 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 3kldA1 LYS 270 H -0.03 -0.05 -0.25 -0.55 8.42 7.54 3kldA1 LYS 270 HA -0.02 0.07 0.48 -0.75 4.32 4.10 3kldA1 LYS 270 HB2 -0.03 0.01 -0.00 -0.04 1.87 1.81 3kldA1 LYS 270 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.70 3kldA1 LYS 270 HG2 -0.04 -0.18 -0.08 -0.04 1.46 1.12 3kldA1 LYS 270 HG3 -0.04 0.09 -0.28 -0.04 1.46 1.18 3kldA1 LYS 270 HD2 -0.04 0.07 -0.13 -0.04 1.69 1.55 3kldA1 LYS 270 HD3 -0.05 -0.07 -0.05 -0.04 1.68 1.47 3kldA1 LYS 270 HE2 -0.10 -0.12 -0.05 -0.04 2.99 2.67 3kldA1 LYS 270 HE3 -0.09 0.07 -0.12 -0.04 2.99 2.81 3kldA1 ALA 271 H -0.03 0.26 -0.44 -0.55 8.40 7.64 3kldA1 ALA 271 HA -0.05 0.15 0.64 -0.75 4.34 4.32 3kldA1 ALA 271 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.25 3kldA1 ARG 272 H -0.07 0.56 0.40 -0.55 8.46 8.80 3kldA1 ARG 272 HA -0.03 0.22 0.98 -0.75 4.34 4.76 3kldA1 ARG 272 HB2 -0.03 -0.11 0.04 -0.04 1.90 1.76 3kldA1 ARG 272 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.76 3kldA1 ARG 272 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.60 3kldA1 ARG 272 HG3 -0.03 0.15 -0.02 -0.04 1.67 1.73 3kldA1 ARG 272 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.06 3kldA1 ARG 272 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3kldA1 ARG 273 H -0.02 0.22 0.16 -0.55 8.46 8.27 3kldA1 ARG 273 HA -0.05 0.31 1.10 -0.75 4.34 4.94 3kldA1 ARG 273 HB2 0.03 -0.02 0.12 -0.04 1.90 1.98 3kldA1 ARG 273 HB3 0.08 0.06 0.04 -0.04 1.80 1.94 3kldA1 ARG 273 HG2 -0.09 0.02 -0.03 -0.04 1.67 1.53 3kldA1 ARG 273 HG3 -0.08 -0.03 -0.26 -0.04 1.67 1.26 3kldA1 ARG 273 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 3kldA1 ARG 273 HD3 0.12 0.01 0.01 -0.04 3.22 3.32 3kldA1 HIS 274 H 0.15 0.51 0.24 -0.55 8.41 8.77 3kldA1 HIS 274 HA 0.05 0.10 0.56 -0.75 4.63 4.59 3kldA1 HIS 274 HB2 0.11 0.14 0.16 -0.04 3.26 3.64 3kldA1 HIS 274 HB3 0.12 -0.28 0.13 -0.04 3.20 3.12 3kldA1 HIS 274 HD2 0.09 0.08 0.05 -0.04 6.97 7.16 3kldA1 HIS 274 HE1 0.14 0.07 0.07 -0.04 7.75 8.00 3kldA1 LYS 275 H -0.55 0.17 0.18 -0.55 8.42 7.67 3kldA1 LYS 275 HA -0.04 0.17 0.35 -0.75 4.32 4.04 3kldA1 LYS 275 HB2 -0.08 0.04 0.12 -0.04 1.87 1.91 3kldA1 LYS 275 HB3 -0.17 0.03 0.16 -0.04 1.79 1.77 3kldA1 LYS 275 HG2 -0.54 -0.15 0.04 -0.04 1.46 0.77 3kldA1 LYS 275 HG3 -0.17 0.04 -0.38 -0.04 1.46 0.91 3kldA1 LYS 275 HD2 -0.19 -0.02 0.06 -0.04 1.69 1.50 3kldA1 LYS 275 HD3 -0.28 0.01 0.02 -0.04 1.68 1.39 3kldA1 LYS 275 HE2 -0.06 -0.02 0.06 -0.04 2.99 2.92 3kldA1 LYS 275 HE3 -0.04 -0.02 0.06 -0.04 2.99 2.95 3kldA1 SER 276 H 0.33 -0.03 -0.37 -0.55 8.46 7.84 3kldA1 SER 276 HA 0.13 0.08 0.30 -0.75 4.49 4.25 3kldA1 SER 276 HB2 0.17 0.27 0.08 -0.04 3.95 4.43 3kldA1 SER 276 HB3 0.26 -0.05 0.08 -0.04 3.93 4.18 3kldA1 ASN 277 H 0.20 0.47 -0.50 -0.55 8.53 8.16 3kldA1 ASN 277 HA 0.23 0.10 0.26 -0.75 4.76 4.60 3kldA1 ASN 277 HB2 0.13 0.06 -0.32 -0.04 2.88 2.70 3kldA1 ASN 277 HB3 0.14 -0.00 0.19 -0.04 2.79 3.08 3kldA1 ASN 277 HD21 0.11 -0.04 0.03 -0.04 7.03 7.08 3kldA1 ASN 277 HD22 0.09 -0.01 -0.04 -0.04 7.74 7.75 3kldA1 GLY 278 H 0.08 -0.11 -0.42 -0.55 8.43 7.44 3kldA1 GLY 278 HA2 -0.14 0.49 0.45 -0.51 4.01 4.30 3kldA1 GLY 278 HA3 -1.23 -0.06 0.16 -0.51 4.01 2.37 3kldA1 ILE 279 H 0.17 0.03 -0.18 -0.55 8.25 7.71 3kldA1 ILE 279 HA 0.12 0.37 1.00 -0.75 4.18 4.91 3kldA1 ILE 279 HB 0.14 -0.15 0.07 -0.04 1.89 1.91 3kldA1 ILE 279 HG12 0.24 0.05 -0.12 -0.04 1.49 1.62 3kldA1 ILE 279 HG13 0.31 -0.13 -0.45 -0.04 1.21 0.90 3kldA1 ILE 279 HG23 0.00 0.01 -0.28 -0.04 0.93 0.62 3kldA1 ILE 279 HD13 0.06 -0.00 -0.04 -0.04 0.88 0.86 3kldA1 LEU 280 H -0.56 0.65 0.24 -0.55 8.37 8.15 3kldA1 LEU 280 HA -0.46 0.27 0.99 -0.75 4.35 4.39 3kldA1 LEU 280 HB2 -2.30 0.01 -0.01 -0.04 1.64 -0.70 3kldA1 LEU 280 HB3 -1.45 -0.06 0.12 -0.04 1.64 0.21 3kldA1 LEU 280 HG -0.48 -0.01 -0.29 -0.04 1.64 0.81 3kldA1 LEU 280 HD13 -0.37 0.03 -0.13 -0.04 0.93 0.42 3kldA1 LEU 280 HD23 -0.48 -0.01 -0.11 -0.04 0.89 0.24 3kldA1 GLU 281 H -0.19 0.83 0.29 -0.55 8.60 8.98 3kldA1 GLU 281 HA -0.14 0.26 1.05 -0.75 4.29 4.71 3kldA1 GLU 281 HB2 -0.06 -0.03 0.14 -0.04 2.09 2.10 3kldA1 GLU 281 HB3 -0.05 -0.01 -0.13 -0.04 1.99 1.77 3kldA1 GLU 281 HG2 -0.05 0.01 -0.21 -0.04 2.34 2.04 3kldA1 GLU 281 HG3 -0.04 -0.01 -0.25 -0.04 2.34 2.00 3kldA1 ILE 282 H -0.08 0.75 0.19 -0.55 8.25 8.56 3kldA1 ILE 282 HA -0.04 0.16 0.85 -0.75 4.18 4.39 3kldA1 ILE 282 HB 0.19 -0.08 0.19 -0.04 1.89 2.15 3kldA1 ILE 282 HG12 -0.12 0.00 -0.20 -0.04 1.49 1.13 3kldA1 ILE 282 HG13 -0.19 0.03 -0.21 -0.04 1.21 0.80 3kldA1 ILE 282 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.81 3kldA1 ILE 282 HD13 -0.22 0.00 -0.08 -0.04 0.88 0.54 3kldA1 PRO 283 HA 0.01 -0.03 0.37 -0.51 4.44 4.29 3kldA1 PRO 283 HB2 -0.01 0.03 -0.10 -0.04 2.28 2.17 3kldA1 PRO 283 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.99 3kldA1 PRO 283 HG2 -0.02 0.08 -0.06 -0.04 2.03 1.99 3kldA1 PRO 283 HG3 -0.02 0.05 -0.00 -0.04 2.03 2.02 3kldA1 PRO 283 HD2 -0.03 0.01 -0.09 -0.04 3.68 3.53 3kldA1 PRO 283 HD3 -0.04 0.36 0.21 -0.04 3.65 4.14 3kldA1 ASN 284 H 0.02 0.08 -0.14 -0.55 8.53 7.95 3kldA1 ASN 284 HA 0.03 0.18 0.15 -0.75 4.76 4.37 3kldA1 ASN 284 HB2 0.00 -0.03 -0.07 -0.04 2.88 2.73 3kldA1 ASN 284 HB3 -0.01 0.05 -0.12 -0.04 2.79 2.67 3kldA1 ASN 284 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.95 3kldA1 ASN 284 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 3kldA1 PHE 285 H 0.17 0.64 -0.16 -0.55 8.34 8.43 3kldA1 PHE 285 HA 0.00 0.05 0.09 -0.75 4.62 4.01 3kldA1 PHE 285 HB2 -0.04 0.21 0.00 -0.04 3.15 3.28 3kldA1 PHE 285 HB3 -0.01 0.02 -0.17 -0.04 3.06 2.85 3kldA1 PHE 285 HD2 0.12 0.00 -0.28 -0.04 7.28 7.08 3kldA1 PHE 285 HE2 0.06 -0.03 -0.19 -0.04 7.38 7.18 3kldA1 PHE 285 HZ 0.06 0.05 -0.43 -0.04 7.32 6.96 3kldA1 GLN 286 H -0.55 0.16 0.19 -0.55 8.47 7.73 3kldA1 GLN 286 HA 0.11 0.18 0.89 -0.75 4.36 4.78 3kldA1 GLN 286 HB2 -0.20 -0.01 0.07 -0.04 2.15 1.97 3kldA1 GLN 286 HB3 -0.18 -0.12 0.14 -0.04 2.02 1.83 3kldA1 GLN 286 HG2 -0.05 0.40 -0.13 -0.04 2.40 2.58 3kldA1 GLN 286 HG3 -0.06 -0.04 -0.00 -0.04 2.39 2.25 3kldA1 GLN 286 HE21 0.06 -0.05 -0.05 -0.04 6.97 6.90 3kldA1 GLN 286 HE22 0.02 0.09 -0.16 -0.04 7.69 7.61 3kldA1 GLN 287 H -0.70 0.19 0.15 -0.55 8.47 7.57 3kldA1 GLN 287 HA -0.96 0.07 0.29 -0.75 4.36 3.00 3kldA1 GLN 287 HB2 -0.96 0.03 0.13 -0.04 2.15 1.31 3kldA1 GLN 287 HB3 -0.40 -0.02 0.12 -0.04 2.02 1.69 3kldA1 GLN 287 HG2 -0.20 0.02 -0.01 -0.04 2.40 2.17 3kldA1 GLN 287 HG3 -0.20 0.04 -0.19 -0.04 2.39 2.00 3kldA1 GLN 287 HE21 0.10 -0.03 0.08 -0.04 6.97 7.08 3kldA1 GLN 287 HE22 -0.04 0.03 0.05 -0.04 7.69 7.69 3kldA1 GLU 288 H -0.26 0.06 -0.16 -0.55 8.60 7.69 3kldA1 GLU 288 HA -0.12 0.10 0.35 -0.75 4.29 3.87 3kldA1 GLU 288 HB2 -0.09 0.06 0.11 -0.04 2.09 2.12 3kldA1 GLU 288 HB3 -0.12 -0.04 0.09 -0.04 1.99 1.88 3kldA1 GLU 288 HG2 -0.16 0.08 -0.27 -0.04 2.34 1.95 3kldA1 GLU 288 HG3 -0.10 0.02 -0.05 -0.04 2.34 2.17 3kldA1 ASP 289 H -0.37 0.36 -0.50 -0.55 8.40 7.33 3kldA1 ASP 289 HA -0.12 0.07 0.50 -0.75 4.63 4.33 3kldA1 ASP 289 HB2 -1.56 0.14 0.06 -0.04 2.71 1.32 3kldA1 ASP 289 HB3 -0.65 -0.01 0.05 -0.04 2.70 2.04 3kldA1 ALA 290 H -0.04 0.38 -0.24 -0.55 8.40 7.96 3kldA1 ALA 290 HA 0.51 0.03 0.40 -0.75 4.34 4.53 3kldA1 ALA 290 HB3 0.26 0.02 0.14 -0.04 1.41 1.79 3kldA1 GLY 291 H 0.26 0.47 0.37 -0.55 8.43 8.98 3kldA1 GLY 291 HA2 0.12 -0.03 0.34 -0.51 4.01 3.94 3kldA1 GLY 291 HA3 0.08 0.21 0.87 -0.51 4.01 4.65 3kldA1 SER 292 H 0.05 0.08 0.21 -0.55 8.46 8.26 3kldA1 SER 292 HA 0.21 0.26 0.82 -0.75 4.49 5.03 3kldA1 SER 292 HB2 0.05 -0.12 0.20 -0.04 3.95 4.04 3kldA1 SER 292 HB3 0.11 0.08 0.05 -0.04 3.93 4.13 3kldA1 TYR 293 H 0.43 0.60 0.48 -0.55 8.29 9.25 3kldA1 TYR 293 HA 0.13 0.13 1.13 -0.75 4.56 5.19 3kldA1 TYR 293 HB2 0.03 -0.01 0.09 -0.04 3.06 3.13 3kldA1 TYR 293 HB3 0.12 0.03 0.01 -0.04 2.98 3.10 3kldA1 TYR 293 HD2 0.07 0.05 -0.12 -0.04 7.15 7.11 3kldA1 TYR 293 HE2 0.04 0.02 -0.15 -0.04 6.85 6.73 3kldA1 GLU 294 H 0.24 0.80 0.39 -0.55 8.60 9.49 3kldA1 GLU 294 HA 0.29 0.32 1.14 -0.75 4.29 5.28 3kldA1 GLU 294 HB2 0.08 -0.05 -0.09 -0.04 2.09 2.00 3kldA1 GLU 294 HB3 0.05 0.04 -0.13 -0.04 1.99 1.91 3kldA1 GLU 294 HG2 0.08 0.05 -0.08 -0.04 2.34 2.34 3kldA1 GLU 294 HG3 0.10 -0.13 -0.42 -0.04 2.34 1.85 3kldA1 CYS 295 H 0.08 0.75 0.39 -0.55 8.50 9.17 3kldA1 CYS 295 HA -0.41 0.36 1.10 -0.75 4.58 4.87 3kldA1 CYS 295 HB2 -1.12 0.01 -0.04 -0.04 2.97 1.79 3kldA1 CYS 295 HB3 -0.16 -0.07 0.17 -0.04 2.97 2.87 3kldA1 VAL 296 H -0.25 0.77 0.33 -0.55 8.24 8.55 3kldA1 VAL 296 HA -0.12 0.24 1.12 -0.75 4.13 4.62 3kldA1 VAL 296 HB -0.10 -0.05 0.12 -0.04 2.12 2.06 3kldA1 VAL 296 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.66 3kldA1 VAL 296 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.67 3kldA1 ALA 297 H -0.14 0.65 0.32 -0.55 8.40 8.69 3kldA1 ALA 297 HA -0.18 0.45 1.11 -0.75 4.34 4.97 3kldA1 ALA 297 HB3 -0.18 -0.03 -0.03 -0.04 1.41 1.12 3kldA1 GLU 298 H -0.12 0.56 0.33 -0.55 8.60 8.81 3kldA1 GLU 298 HA -0.08 0.29 1.18 -0.75 4.29 4.92 3kldA1 GLU 298 HB2 -0.07 -0.03 -0.24 -0.04 2.09 1.70 3kldA1 GLU 298 HB3 -0.07 -0.04 -0.00 -0.04 1.99 1.84 3kldA1 GLU 298 HG2 -0.05 -0.00 -0.15 -0.04 2.34 2.09 3kldA1 GLU 298 HG3 -0.05 0.10 0.02 -0.04 2.34 2.37 3kldA1 ASN 299 H -0.07 0.60 0.36 -0.55 8.53 8.87 3kldA1 ASN 299 HA -0.07 0.15 0.35 -0.75 4.76 4.43 3kldA1 ASN 299 HB2 -0.10 -0.09 0.06 -0.04 2.88 2.72 3kldA1 ASN 299 HB3 -0.12 0.15 -0.18 -0.04 2.79 2.60 3kldA1 ASN 299 HD21 -0.24 0.50 -0.14 -0.04 7.03 7.11 3kldA1 ASN 299 HD22 -0.21 0.41 -0.33 -0.04 7.74 7.58 3kldA1 SER 300 H -0.06 0.21 0.12 -0.55 8.46 8.18 3kldA1 SER 300 HA -0.04 0.09 0.28 -0.75 4.49 4.07 3kldA1 SER 300 HB2 -0.03 0.02 0.12 -0.04 3.95 4.01 3kldA1 SER 300 HB3 -0.04 0.00 0.12 -0.04 3.93 3.97 3kldA1 ARG 301 H -0.06 0.03 -0.53 -0.55 8.46 7.35 3kldA1 ARG 301 HA -0.02 0.21 0.83 -0.75 4.34 4.61 3kldA1 ARG 301 HB2 -0.05 0.06 -0.46 -0.04 1.90 1.41 3kldA1 ARG 301 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.72 3kldA1 ARG 301 HG2 -0.07 0.01 -0.06 -0.04 1.67 1.51 3kldA1 ARG 301 HG3 -0.03 -0.01 -0.19 -0.04 1.67 1.39 3kldA1 ARG 301 HD2 -0.03 0.05 -0.46 -0.04 3.22 2.75 3kldA1 ARG 301 HD3 -0.02 -0.02 -0.11 -0.04 3.22 3.03 3kldA1 GLY 302 H -0.04 0.41 -0.06 -0.55 8.43 8.19 3kldA1 GLY 302 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 3kldA1 GLY 302 HA3 -0.02 0.14 0.75 -0.51 4.01 4.37 3kldA1 LYS 303 H -0.03 0.26 0.25 -0.55 8.42 8.34 3kldA1 LYS 303 HA -0.06 0.33 1.20 -0.75 4.32 5.04 3kldA1 LYS 303 HB2 -0.04 -0.07 0.05 -0.04 1.87 1.77 3kldA1 LYS 303 HB3 -0.05 0.03 -0.13 -0.04 1.79 1.60 3kldA1 LYS 303 HG2 -0.06 0.06 -0.05 -0.04 1.46 1.37 3kldA1 LYS 303 HG3 -0.04 -0.03 -0.24 -0.04 1.46 1.11 3kldA1 LYS 303 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.50 3kldA1 LYS 303 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.49 3kldA1 LYS 303 HE2 -0.04 -0.01 -0.13 -0.04 2.99 2.77 3kldA1 LYS 303 HE3 -0.05 0.04 -0.13 -0.04 2.99 2.81 3kldA1 ASN 304 H -0.07 0.68 0.42 -0.55 8.53 9.01 3kldA1 ASN 304 HA -0.05 0.12 0.69 -0.75 4.76 4.76 3kldA1 ASN 304 HB2 -0.07 -0.00 0.02 -0.04 2.88 2.79 3kldA1 ASN 304 HB3 -0.06 -0.02 0.09 -0.04 2.79 2.76 3kldA1 ASN 304 HD21 -0.02 -0.08 -0.09 -0.04 7.03 6.80 3kldA1 ASN 304 HD22 -0.03 0.35 -0.08 -0.04 7.74 7.93 3kldA1 VAL 305 H -0.06 0.24 0.20 -0.55 8.24 8.07 3kldA1 VAL 305 HA -0.09 0.35 1.16 -0.75 4.13 4.80 3kldA1 VAL 305 HB -0.04 -0.06 0.03 -0.04 2.12 2.02 3kldA1 VAL 305 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.76 3kldA1 VAL 305 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.60 3kldA1 ALA 306 H -0.10 0.48 0.34 -0.55 8.40 8.58 3kldA1 ALA 306 HA -0.15 0.15 0.90 -0.75 4.34 4.49 3kldA1 ALA 306 HB3 -0.25 0.01 0.09 -0.04 1.41 1.23 3kldA1 LYS 307 H -0.16 0.24 0.18 -0.55 8.42 8.13 3kldA1 LYS 307 HA 0.20 0.34 1.05 -0.75 4.32 5.16 3kldA1 LYS 307 HB2 0.02 -0.05 -0.14 -0.04 1.87 1.67 3kldA1 LYS 307 HB3 0.01 -0.03 0.00 -0.04 1.79 1.73 3kldA1 LYS 307 HG2 0.15 0.08 0.12 -0.04 1.46 1.76 3kldA1 LYS 307 HG3 0.09 -0.04 -0.05 -0.04 1.46 1.42 3kldA1 LYS 307 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.61 3kldA1 LYS 307 HD3 0.06 -0.01 -0.10 -0.04 1.68 1.59 3kldA1 LYS 307 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 3kldA1 LYS 307 HE3 0.07 -0.04 -0.06 -0.04 2.99 2.91 3kldA1 GLY 308 H 0.37 0.52 0.36 -0.55 8.43 9.13 3kldA1 GLY 308 HA2 0.12 0.12 0.64 -0.51 4.01 4.38 3kldA1 GLY 308 HA3 0.37 0.20 0.28 -0.51 4.01 4.35 3kldA1 GLN 309 H 0.15 0.67 0.22 -0.55 8.47 8.97 3kldA1 GLN 309 HA 0.20 0.12 0.83 -0.75 4.36 4.75 3kldA1 GLN 309 HB2 0.10 0.08 0.22 -0.04 2.15 2.51 3kldA1 GLN 309 HB3 0.11 -0.01 -0.11 -0.04 2.02 1.97 3kldA1 GLN 309 HG2 0.11 -0.04 -0.05 -0.04 2.40 2.38 3kldA1 GLN 309 HG3 0.09 0.02 -0.02 -0.04 2.39 2.44 3kldA1 GLN 309 HE21 0.06 0.00 -0.01 -0.04 6.97 6.98 3kldA1 GLN 309 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.68 3kldA1 LEU 310 H 0.24 0.59 0.22 -0.55 8.37 8.88 3kldA1 LEU 310 HA 0.06 0.28 0.88 -0.75 4.35 4.82 3kldA1 LEU 310 HB2 0.25 0.06 0.21 -0.04 1.64 2.12 3kldA1 LEU 310 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.56 3kldA1 LEU 310 HG -0.13 0.02 -0.10 -0.04 1.64 1.38 3kldA1 LEU 310 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.63 3kldA1 LEU 310 HD23 -0.34 0.01 -0.11 -0.04 0.89 0.41 3kldA1 THR 311 H 0.07 0.68 0.24 -0.55 8.28 8.72 3kldA1 THR 311 HA 0.17 0.10 0.93 -0.75 4.39 4.84 3kldA1 THR 311 HB 0.09 -0.03 0.08 -0.04 4.32 4.42 3kldA1 THR 311 HG23 0.13 0.03 -0.16 -0.04 1.22 1.18 3kldA1 PHE 312 H 0.34 0.11 0.13 -0.55 8.34 8.37 3kldA1 PHE 312 HA 0.10 0.25 0.43 -0.75 4.62 4.66 3kldA1 PHE 312 HB2 0.20 0.03 0.09 -0.04 3.15 3.43 3kldA1 PHE 312 HB3 0.11 -0.04 0.10 -0.04 3.06 3.19 3kldA1 PHE 312 HD2 0.22 0.04 -0.25 -0.04 7.28 7.24 3kldA1 PHE 312 HE2 0.04 0.08 -0.10 -0.04 7.38 7.35 3kldA1 PHE 312 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 3kldA1 TYR 313 H -0.66 0.53 0.32 -0.55 8.29 7.93 3kldA1 TYR 313 HA -0.33 0.11 0.37 -0.75 4.56 3.96 3kldA1 TYR 313 HB2 -0.45 0.21 0.20 -0.04 3.06 2.98 3kldA1 TYR 313 HB3 -0.28 0.03 -0.15 -0.04 2.98 2.54 3kldA1 TYR 313 HD2 -0.48 0.02 -0.26 -0.04 7.15 6.38 3kldA1 TYR 313 HE2 -0.25 0.03 -0.24 -0.04 6.85 6.35 3kldA1 ALA 314 H -0.08 0.68 0.31 -0.55 8.40 8.77 3kldA1 ALA 314 HA -0.37 0.07 0.68 -0.75 4.34 3.97 3kldA1 ALA 314 HB3 -0.18 -0.00 0.00 -0.04 1.41 1.19 3kldA1 GLN 315 H -0.08 0.11 0.07 -0.55 8.47 8.02 3kldA1 GLN 315 HA 0.03 0.02 0.40 -0.75 4.36 4.06 3kldA1 GLN 315 HB2 -0.04 -0.03 0.04 -0.04 2.15 2.08 3kldA1 GLN 315 HB3 -0.04 0.09 0.00 -0.04 2.02 2.03 3kldA1 GLN 315 HG2 0.09 0.20 -0.14 -0.04 2.40 2.50 3kldA1 GLN 315 HG3 0.10 -0.12 0.02 -0.04 2.39 2.35 3kldA1 GLN 315 HE21 0.02 -0.02 0.04 -0.04 6.97 6.96 3kldA1 GLN 315 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 3kldA1 PRO 316 HA -0.17 0.39 0.55 -0.51 4.44 4.71 3kldA1 PRO 316 HB2 -0.44 -0.03 -0.19 -0.04 2.28 1.57 3kldA1 PRO 316 HB3 -0.36 0.01 -0.12 -0.04 2.02 1.51 3kldA1 PRO 316 HG2 -0.26 0.13 -0.18 -0.04 2.03 1.68 3kldA1 PRO 316 HG3 -0.20 -0.03 -0.11 -0.04 2.03 1.65 3kldA1 PRO 316 HD2 -0.12 0.05 -0.03 -0.04 3.68 3.53 3kldA1 PRO 316 HD3 -0.07 0.01 0.09 -0.04 3.65 3.64 3kldA1 ASN 317 H -0.17 0.58 0.28 -0.55 8.53 8.68 3kldA1 ASN 317 HA -0.19 0.13 0.70 -0.75 4.76 4.65 3kldA1 ASN 317 HB2 -0.01 0.02 0.05 -0.04 2.88 2.89 3kldA1 ASN 317 HB3 -0.06 0.08 -0.12 -0.04 2.79 2.65 3kldA1 ASN 317 HD21 0.04 -0.07 -0.13 -0.04 7.03 6.83 3kldA1 ASN 317 HD22 0.04 0.11 -0.15 -0.04 7.74 7.70 3kldA1 TRP 318 H 0.00 0.15 0.09 -0.55 7.97 7.66 3kldA1 TRP 318 HA 0.01 0.09 0.63 -0.75 4.62 4.60 3kldA1 TRP 318 HB2 0.00 0.00 0.11 -0.04 3.23 3.30 3kldA1 TRP 318 HB3 0.00 -0.01 -0.13 -0.04 3.23 3.05 3kldA1 TRP 318 HD1 -0.00 0.01 0.02 -0.04 7.22 7.20 3kldA1 TRP 318 HE1 -0.01 0.21 -0.20 -0.04 10.20 10.15 3kldA1 TRP 318 HE3 0.01 0.20 -0.02 -0.04 7.59 7.74 3kldA1 TRP 318 HZ2 -0.12 0.01 -0.37 -0.04 7.44 6.93 3kldA1 TRP 318 HZ3 0.05 -0.07 -0.32 -0.04 7.13 6.75 3kldA1 TRP 318 HH2 -0.14 -0.02 -0.42 -0.04 7.19 6.58 3kldA1 VAL 319 H 0.36 0.58 0.44 -0.55 8.24 9.07 3kldA1 VAL 319 HA 0.14 0.16 0.84 -0.75 4.13 4.52 3kldA1 VAL 319 HB 0.16 -0.02 -0.14 -0.04 2.12 2.08 3kldA1 VAL 319 HG13 0.09 -0.00 -0.12 -0.04 0.97 0.89 3kldA1 VAL 319 HG23 0.09 -0.00 -0.13 -0.04 0.95 0.87 3kldA1 GLN 320 H 0.26 0.47 0.31 -0.55 8.47 8.96 3kldA1 GLN 320 HA 0.04 0.13 0.65 -0.75 4.36 4.43 3kldA1 GLN 320 HB2 0.08 0.04 -0.05 -0.04 2.15 2.18 3kldA1 GLN 320 HB3 0.09 -0.13 0.08 -0.04 2.02 2.02 3kldA1 GLN 320 HG2 0.02 0.19 -0.21 -0.04 2.40 2.35 3kldA1 GLN 320 HG3 0.04 0.01 0.05 -0.04 2.39 2.45 3kldA1 GLN 320 HE21 0.12 -0.08 -0.07 -0.04 6.97 6.90 3kldA1 GLN 320 HE22 0.09 0.31 -0.03 -0.04 7.69 8.02 3kldA1 ILE 321 H -0.10 0.14 0.10 -0.55 8.25 7.84 3kldA1 ILE 321 HA -0.65 0.11 0.89 -0.75 4.18 3.79 3kldA1 ILE 321 HB -0.54 0.00 0.17 -0.04 1.89 1.49 3kldA1 ILE 321 HG12 -0.14 -0.06 0.02 -0.04 1.49 1.27 3kldA1 ILE 321 HG13 -0.15 0.04 -0.28 -0.04 1.21 0.78 3kldA1 ILE 321 HG23 -0.75 -0.00 -0.05 -0.04 0.93 0.08 3kldA1 ILE 321 HD13 -0.15 0.02 0.03 -0.04 0.88 0.75 3kldA1 ILE 322 H -0.47 0.05 0.08 -0.55 8.25 7.36 3kldA1 ILE 322 HA -0.09 0.15 0.71 -0.75 4.18 4.19 3kldA1 ILE 322 HB -1.02 0.08 -0.07 -0.04 1.89 0.83 3kldA1 ILE 322 HG12 -0.52 -0.09 -0.10 -0.04 1.49 0.74 3kldA1 ILE 322 HG13 -0.40 0.03 -0.41 -0.04 1.21 0.39 3kldA1 ILE 322 HG23 -0.51 -0.01 -0.22 -0.04 0.93 0.14 3kldA1 ILE 322 HD13 -0.70 0.04 -0.21 -0.04 0.88 -0.03 3kldA1 ASN 323 H 0.30 0.18 0.13 -0.55 8.53 8.60 3kldA1 ASN 323 HA 0.06 0.18 0.81 -0.75 4.76 5.05 3kldA1 ASN 323 HB2 0.14 0.04 0.03 -0.04 2.88 3.06 3kldA1 ASN 323 HB3 0.08 -0.04 0.14 -0.04 2.79 2.93 3kldA1 ASN 323 HD21 -0.01 -0.03 -0.11 -0.04 7.03 6.84 3kldA1 ASN 323 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 3kldA1 ASP 324 H 0.10 0.10 0.16 -0.55 8.40 8.22 3kldA1 ASP 324 HA 0.23 0.02 0.43 -0.75 4.63 4.55 3kldA1 ASP 324 HB2 0.08 -0.03 0.13 -0.04 2.71 2.86 3kldA1 ASP 324 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 3kldA1 ILE 325 H -0.02 0.62 0.41 -0.55 8.25 8.72 3kldA1 ILE 325 HA -0.09 0.17 1.01 -0.75 4.18 4.51 3kldA1 ILE 325 HB -0.67 -0.03 0.16 -0.04 1.89 1.30 3kldA1 ILE 325 HG12 -0.34 0.00 0.02 -0.04 1.49 1.13 3kldA1 ILE 325 HG13 -0.25 0.18 -0.28 -0.04 1.21 0.82 3kldA1 ILE 325 HG23 -0.36 -0.02 -0.24 -0.04 0.93 0.28 3kldA1 ILE 325 HD13 -1.92 -0.02 -0.07 -0.04 0.88 -1.17 3kldA1 HIS 326 H 0.05 0.21 0.12 -0.55 8.41 8.26 3kldA1 HIS 326 HA -0.07 0.28 1.02 -0.75 4.63 5.11 3kldA1 HIS 326 HB2 -0.05 -0.03 0.15 -0.04 3.26 3.30 3kldA1 HIS 326 HB3 -0.04 0.01 -0.05 -0.04 3.20 3.07 3kldA1 HIS 326 HD2 -0.03 -0.00 -0.14 -0.04 6.97 6.76 3kldA1 HIS 326 HE1 -0.06 0.06 -0.03 -0.04 7.75 7.67 3kldA1 VAL 327 H -0.04 0.75 0.31 -0.55 8.24 8.71 3kldA1 VAL 327 HA -0.04 0.16 0.94 -0.75 4.13 4.44 3kldA1 VAL 327 HB -0.14 -0.01 -0.30 -0.04 2.12 1.63 3kldA1 VAL 327 HG13 -0.13 0.02 -0.26 -0.04 0.97 0.57 3kldA1 VAL 327 HG23 -0.09 0.05 -0.02 -0.04 0.95 0.86 3kldA1 ALA 328 H -0.03 0.16 0.18 -0.55 8.40 8.16 3kldA1 ALA 328 HA -0.01 0.05 0.92 -0.75 4.34 4.54 3kldA1 ALA 328 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 3kldA1 MET 329 H -0.01 0.34 0.15 -0.55 8.47 8.41 3kldA1 MET 329 HA -0.02 0.06 0.31 -0.75 4.52 4.12 3kldA1 MET 329 HB2 -0.01 0.01 0.13 -0.04 2.15 2.25 3kldA1 MET 329 HB3 -0.01 0.04 0.05 -0.04 2.03 2.07 3kldA1 MET 329 HG2 -0.00 -0.04 -0.07 -0.04 2.63 2.47 3kldA1 MET 329 HG3 0.00 0.07 0.04 -0.04 2.56 2.64 3kldA1 MET 329 HE3 -0.00 -0.04 0.16 -0.04 2.10 2.18 3kldA1 GLU 330 H -0.02 0.69 0.30 -0.55 8.60 9.02 3kldA1 GLU 330 HA -0.02 -0.02 0.39 -0.75 4.29 3.89 3kldA1 GLU 330 HB2 -0.01 0.19 -0.04 -0.04 2.09 2.19 3kldA1 GLU 330 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.07 3kldA1 GLU 330 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 3kldA1 GLU 330 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 3kldA1 GLU 331 H -0.03 0.40 -0.45 -0.55 8.60 7.97 3kldA1 GLU 331 HA -0.03 0.07 0.62 -0.75 4.29 4.19 3kldA1 GLU 331 HB2 -0.05 0.06 0.09 -0.04 2.09 2.15 3kldA1 GLU 331 HB3 -0.05 0.01 0.22 -0.04 1.99 2.13 3kldA1 GLU 331 HG2 -0.03 0.11 -0.02 -0.04 2.34 2.35 3kldA1 GLU 331 HG3 -0.03 -0.10 0.11 -0.04 2.34 2.27 3kldA1 SER 332 H -0.05 0.09 0.22 -0.55 8.46 8.18 3kldA1 SER 332 HA -0.06 0.21 0.79 -0.75 4.49 4.68 3kldA1 SER 332 HB2 -0.02 -0.10 0.15 -0.04 3.95 3.94 3kldA1 SER 332 HB3 -0.03 0.63 0.32 -0.04 3.93 4.81 3kldA1 VAL 333 H -0.06 0.58 0.27 -0.55 8.24 8.48 3kldA1 VAL 333 HA -0.14 0.16 0.90 -0.75 4.13 4.29 3kldA1 VAL 333 HB -0.20 -0.07 -0.01 -0.04 2.12 1.80 3kldA1 VAL 333 HG13 -0.51 0.01 -0.29 -0.04 0.97 0.15 3kldA1 VAL 333 HG23 -0.27 0.00 -0.34 -0.04 0.95 0.31 3kldA1 PHE 334 H -0.01 0.27 0.16 -0.55 8.34 8.21 3kldA1 PHE 334 HA -0.06 0.33 0.99 -0.75 4.62 5.13 3kldA1 PHE 334 HB2 -0.04 -0.03 -0.03 -0.04 3.15 3.01 3kldA1 PHE 334 HB3 -0.03 -0.02 0.12 -0.04 3.06 3.09 3kldA1 PHE 334 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.10 3kldA1 PHE 334 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.22 3kldA1 PHE 334 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 3kldA1 TRP 335 H -0.42 0.66 0.31 -0.55 7.97 7.97 3kldA1 TRP 335 HA -0.07 0.15 0.89 -0.75 4.62 4.84 3kldA1 TRP 335 HB2 -0.30 0.01 -0.05 -0.04 3.23 2.85 3kldA1 TRP 335 HB3 -0.05 -0.02 -0.09 -0.04 3.23 3.03 3kldA1 TRP 335 HD1 0.01 0.01 0.13 -0.04 7.22 7.32 3kldA1 TRP 335 HE1 -0.02 0.20 0.06 -0.04 10.20 10.40 3kldA1 TRP 335 HE3 -0.42 -0.02 -0.16 -0.04 7.59 6.95 3kldA1 TRP 335 HZ2 -0.04 0.08 -0.26 -0.04 7.44 7.18 3kldA1 TRP 335 HZ3 -1.35 0.03 -0.15 -0.04 7.13 5.62 3kldA1 TRP 335 HH2 -0.04 -0.04 -0.46 -0.04 7.19 6.61 3kldA1 GLU 336 H 0.26 0.25 0.13 -0.55 8.60 8.70 3kldA1 GLU 336 HA 0.14 0.42 1.16 -0.75 4.29 5.26 3kldA1 GLU 336 HB2 0.11 -0.06 -0.16 -0.04 2.09 1.94 3kldA1 GLU 336 HB3 0.17 -0.06 0.01 -0.04 1.99 2.06 3kldA1 GLU 336 HG2 0.06 -0.07 -0.36 -0.04 2.34 1.93 3kldA1 GLU 336 HG3 0.02 0.29 0.06 -0.04 2.34 2.66 3kldA1 CYS 337 H -0.01 0.46 0.25 -0.55 8.50 8.66 3kldA1 CYS 337 HA -0.07 0.30 0.62 -0.75 4.58 4.68 3kldA1 CYS 337 HB2 -0.32 0.08 0.17 -0.04 2.97 2.85 3kldA1 CYS 337 HB3 -0.40 -0.10 -0.02 -0.04 2.97 2.41 3kldA1 LYS 338 H 0.23 0.67 0.33 -0.55 8.42 9.10 3kldA1 LYS 338 HA 0.17 0.15 0.81 -0.75 4.32 4.69 3kldA1 LYS 338 HB2 0.14 -0.08 0.06 -0.04 1.87 1.95 3kldA1 LYS 338 HB3 0.15 0.02 -0.04 -0.04 1.79 1.89 3kldA1 LYS 338 HG2 0.06 0.04 -0.03 -0.04 1.46 1.49 3kldA1 LYS 338 HG3 0.05 0.02 -0.53 -0.04 1.46 0.97 3kldA1 LYS 338 HD2 0.08 -0.01 -0.12 -0.04 1.69 1.60 3kldA1 LYS 338 HD3 0.09 -0.01 -0.08 -0.04 1.68 1.64 3kldA1 LYS 338 HE2 0.08 -0.00 -0.07 -0.04 2.99 2.95 3kldA1 LYS 338 HE3 0.09 0.02 -0.13 -0.04 2.99 2.92 3kldA1 ALA 339 H 0.39 0.31 0.18 -0.55 8.40 8.74 3kldA1 ALA 339 HA 0.11 0.12 0.95 -0.75 4.34 4.76 3kldA1 ALA 339 HB3 -0.34 0.01 -0.10 -0.04 1.41 0.94 3kldA1 ASN 340 H -0.00 0.39 0.23 -0.55 8.53 8.60 3kldA1 ASN 340 HA 0.02 0.22 0.95 -0.75 4.76 5.19 3kldA1 ASN 340 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 3kldA1 ASN 340 HB3 0.03 -0.06 0.12 -0.04 2.79 2.84 3kldA1 ASN 340 HD21 0.05 -0.00 -0.04 -0.04 7.03 7.00 3kldA1 ASN 340 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 3kldA1 GLY 341 H 0.02 0.20 0.15 -0.55 8.43 8.25 3kldA1 GLY 341 HA2 -0.03 0.08 0.21 -0.51 4.01 3.76 3kldA1 GLY 341 HA3 -0.06 0.15 0.20 -0.51 4.01 3.80 3kldA1 ARG 342 H 0.01 0.63 0.16 -0.55 8.46 8.70 3kldA1 ARG 342 HA 0.06 -0.06 0.37 -0.75 4.34 3.96 3kldA1 ARG 342 HB2 0.16 0.04 -0.18 -0.04 1.90 1.89 3kldA1 ARG 342 HB3 0.02 -0.14 0.00 -0.04 1.80 1.65 3kldA1 ARG 342 HG2 0.32 0.01 -0.09 -0.04 1.67 1.87 3kldA1 ARG 342 HG3 0.15 0.08 -0.14 -0.04 1.67 1.72 3kldA1 ARG 342 HD2 0.13 0.01 0.04 -0.04 3.22 3.35 3kldA1 ARG 342 HD3 0.10 -0.11 0.13 -0.04 3.22 3.30 3kldA1 PRO 343 HA 0.06 0.05 0.35 -0.51 4.44 4.40 3kldA1 PRO 343 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.30 3kldA1 PRO 343 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 3kldA1 PRO 343 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 3kldA1 PRO 343 HG3 0.07 0.07 0.07 -0.04 2.03 2.20 3kldA1 PRO 343 HD2 0.07 -0.08 0.25 -0.04 3.68 3.87 3kldA1 PRO 343 HD3 0.24 0.18 0.43 -0.04 3.65 4.47 3kldA1 LYS 344 H 0.03 0.04 0.10 -0.55 8.42 8.03 3kldA1 LYS 344 HA -0.01 0.19 0.26 -0.75 4.32 4.01 3kldA1 LYS 344 HB2 0.03 -0.04 0.16 -0.04 1.87 1.98 3kldA1 LYS 344 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 3kldA1 LYS 344 HG2 -0.01 0.27 -0.32 -0.04 1.46 1.37 3kldA1 LYS 344 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 3kldA1 LYS 344 HD2 0.05 -0.06 0.04 -0.04 1.69 1.69 3kldA1 LYS 344 HD3 0.05 -0.06 0.01 -0.04 1.68 1.64 3kldA1 LYS 344 HE2 0.13 0.05 0.03 -0.04 2.99 3.16 3kldA1 LYS 344 HE3 0.11 0.02 0.04 -0.04 2.99 3.13 3kldA1 PRO 345 HA -0.20 0.19 0.32 -0.51 4.44 4.24 3kldA1 PRO 345 HB2 -0.49 -0.04 -0.05 -0.04 2.28 1.66 3kldA1 PRO 345 HB3 -0.40 -0.05 -0.07 -0.04 2.02 1.46 3kldA1 PRO 345 HG2 -0.21 0.04 -0.35 -0.04 2.03 1.46 3kldA1 PRO 345 HG3 -0.18 0.03 -0.24 -0.04 2.03 1.60 3kldA1 PRO 345 HD2 -0.07 0.15 0.00 -0.04 3.68 3.72 3kldA1 PRO 345 HD3 -0.06 0.10 -0.20 -0.04 3.65 3.44 3kldA1 THR 346 H -0.25 0.54 0.40 -0.55 8.28 8.42 3kldA1 THR 346 HA -0.19 0.13 0.81 -0.75 4.39 4.38 3kldA1 THR 346 HB -0.03 -0.04 0.17 -0.04 4.32 4.38 3kldA1 THR 346 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 3kldA1 TYR 347 H 0.11 0.14 0.19 -0.55 8.29 8.18 3kldA1 TYR 347 HA -0.10 0.49 1.20 -0.75 4.56 5.39 3kldA1 TYR 347 HB2 0.07 -0.16 -0.43 -0.04 3.06 2.50 3kldA1 TYR 347 HB3 -0.11 0.07 -0.12 -0.04 2.98 2.78 3kldA1 TYR 347 HD2 0.02 -0.02 -0.12 -0.04 7.15 6.99 3kldA1 TYR 347 HE2 0.08 -0.03 -0.13 -0.04 6.85 6.73 3kldA1 ARG 348 H -0.06 0.59 0.38 -0.55 8.46 8.82 3kldA1 ARG 348 HA 0.22 0.13 0.48 -0.75 4.34 4.41 3kldA1 ARG 348 HB2 0.10 -0.01 0.14 -0.04 1.90 2.09 3kldA1 ARG 348 HB3 0.06 0.05 -0.01 -0.04 1.80 1.86 3kldA1 ARG 348 HG2 -0.05 -0.02 -0.10 -0.04 1.67 1.46 3kldA1 ARG 348 HG3 0.01 0.02 -0.23 -0.04 1.67 1.42 3kldA1 ARG 348 HD2 0.03 0.01 -0.09 -0.04 3.22 3.13 3kldA1 ARG 348 HD3 -0.00 -0.01 -0.12 -0.04 3.22 3.05 3kldA1 TRP 349 H 0.34 0.21 0.23 -0.55 7.97 8.20 3kldA1 TRP 349 HA 0.06 0.30 1.11 -0.75 4.62 5.33 3kldA1 TRP 349 HB2 0.07 0.13 0.13 -0.04 3.23 3.51 3kldA1 TRP 349 HB3 0.09 0.04 -0.03 -0.04 3.23 3.29 3kldA1 TRP 349 HD1 0.05 -0.04 -0.15 -0.04 7.22 7.04 3kldA1 TRP 349 HE1 -0.02 0.20 -0.13 -0.04 10.20 10.21 3kldA1 TRP 349 HE3 0.02 0.07 -0.16 -0.04 7.59 7.48 3kldA1 TRP 349 HZ2 -0.14 0.17 -0.53 -0.04 7.44 6.90 3kldA1 TRP 349 HZ3 -0.60 -0.03 -0.24 -0.04 7.13 6.22 3kldA1 TRP 349 HH2 -0.30 -0.07 -0.39 -0.04 7.19 6.38 3kldA1 LEU 350 H 0.19 0.68 0.40 -0.55 8.37 9.10 3kldA1 LEU 350 HA 0.13 0.31 0.72 -0.75 4.35 4.75 3kldA1 LEU 350 HB2 0.08 -0.10 -0.01 -0.04 1.64 1.57 3kldA1 LEU 350 HB3 0.05 -0.08 -0.27 -0.04 1.64 1.30 3kldA1 LEU 350 HG 0.12 -0.03 -0.37 -0.04 1.64 1.32 3kldA1 LEU 350 HD13 0.16 -0.00 -0.15 -0.04 0.93 0.89 3kldA1 LEU 350 HD23 0.09 0.07 -0.36 -0.04 0.89 0.64 3kldA1 LYS 351 H 0.02 0.77 0.13 -0.55 8.42 8.79 3kldA1 LYS 351 HA -0.33 0.27 0.87 -0.75 4.32 4.37 3kldA1 LYS 351 HB2 -0.23 -0.03 0.02 -0.04 1.87 1.58 3kldA1 LYS 351 HB3 -0.09 0.01 0.11 -0.04 1.79 1.77 3kldA1 LYS 351 HG2 -0.25 -0.02 -0.17 -0.04 1.46 0.97 3kldA1 LYS 351 HG3 -0.94 0.05 -0.00 -0.04 1.46 0.52 3kldA1 LYS 351 HD2 -0.05 -0.06 -0.06 -0.04 1.69 1.48 3kldA1 LYS 351 HD3 -0.06 -0.05 -0.04 -0.04 1.68 1.49 3kldA1 LYS 351 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 3kldA1 LYS 351 HE3 -0.02 0.12 -0.14 -0.04 2.99 2.91 3kldA1 ASN 352 H -0.16 0.72 0.28 -0.55 8.53 8.82 3kldA1 ASN 352 HA -0.07 0.07 0.53 -0.75 4.76 4.52 3kldA1 ASN 352 HB2 -0.07 0.17 -0.12 -0.04 2.88 2.82 3kldA1 ASN 352 HB3 -0.05 -0.02 0.27 -0.04 2.79 2.95 3kldA1 ASN 352 HD21 -0.04 0.13 0.11 -0.04 7.03 7.18 3kldA1 ASN 352 HD22 -0.05 0.03 0.01 -0.04 7.74 7.69 3kldA1 GLY 353 H -0.03 0.04 -0.50 -0.55 8.43 7.39 3kldA1 GLY 353 HA2 -0.01 -0.06 0.12 -0.51 4.01 3.55 3kldA1 GLY 353 HA3 -0.03 0.12 0.28 -0.51 4.01 3.87 3kldA1 ASP 354 H -0.01 0.49 -0.46 -0.55 8.40 7.87 3kldA1 ASP 354 HA 0.02 0.18 0.85 -0.75 4.63 4.93 3kldA1 ASP 354 HB2 -0.00 0.09 0.07 -0.04 2.71 2.82 3kldA1 ASP 354 HB3 0.02 0.05 0.02 -0.04 2.70 2.74 3kldA1 PRO 355 HA 0.10 0.23 0.51 -0.51 4.44 4.77 3kldA1 PRO 355 HB2 0.05 -0.03 0.02 -0.04 2.28 2.28 3kldA1 PRO 355 HB3 0.07 0.02 0.07 -0.04 2.02 2.13 3kldA1 PRO 355 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 3kldA1 PRO 355 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 3kldA1 PRO 355 HD2 0.03 0.07 0.19 -0.04 3.68 3.94 3kldA1 PRO 355 HD3 0.03 0.20 0.26 -0.04 3.65 4.10 3kldA1 LEU 356 H 0.17 0.60 0.23 -0.55 8.37 8.82 3kldA1 LEU 356 HA 0.07 0.15 0.84 -0.75 4.35 4.67 3kldA1 LEU 356 HB2 0.12 0.00 -0.18 -0.04 1.64 1.53 3kldA1 LEU 356 HB3 0.25 -0.08 -0.13 -0.04 1.64 1.64 3kldA1 LEU 356 HG 0.06 -0.01 -0.41 -0.04 1.64 1.24 3kldA1 LEU 356 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 3kldA1 LEU 356 HD23 0.20 -0.02 -0.20 -0.04 0.89 0.84 3kldA1 LEU 357 H 0.05 0.21 0.08 -0.55 8.37 8.16 3kldA1 LEU 357 HA 0.06 0.18 0.97 -0.75 4.35 4.81 3kldA1 LEU 357 HB2 0.04 0.06 -0.00 -0.04 1.64 1.70 3kldA1 LEU 357 HB3 0.04 -0.06 0.16 -0.04 1.64 1.74 3kldA1 LEU 357 HG 0.07 -0.10 -0.49 -0.04 1.64 1.08 3kldA1 LEU 357 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 3kldA1 LEU 357 HD23 0.08 0.02 0.00 -0.04 0.89 0.95 3kldA1 THR 358 H 0.02 0.10 0.21 -0.55 8.28 8.07 3kldA1 THR 358 HA -0.01 0.17 0.47 -0.75 4.39 4.27 3kldA1 THR 358 HB 0.02 -0.03 0.23 -0.04 4.32 4.50 3kldA1 THR 358 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 3kldA1 ARG 359 H -0.00 0.54 0.37 -0.55 8.46 8.81 3kldA1 ARG 359 HA 0.01 0.05 0.20 -0.75 4.34 3.84 3kldA1 ARG 359 HB2 0.01 -0.13 0.26 -0.04 1.90 2.00 3kldA1 ARG 359 HB3 0.01 0.19 0.04 -0.04 1.80 2.01 3kldA1 ARG 359 HG2 0.01 0.10 -0.13 -0.04 1.67 1.61 3kldA1 ARG 359 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 3kldA1 ARG 359 HD2 0.02 0.13 -0.08 -0.04 3.22 3.25 3kldA1 ARG 359 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 3kldA1 ASP 360 H 0.01 0.15 0.15 -0.55 8.40 8.16 3kldA1 ASP 360 HA 0.00 -0.00 0.43 -0.75 4.63 4.31 3kldA1 ASP 360 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 3kldA1 ASP 360 HB3 0.00 0.03 0.16 -0.04 2.70 2.85 3kldA1 ARG 361 H -0.00 0.14 0.22 -0.55 8.46 8.27 3kldA1 ARG 361 HA -0.01 -0.04 0.42 -0.75 4.34 3.97 3kldA1 ARG 361 HB2 -0.00 0.45 0.18 -0.04 1.90 2.49 3kldA1 ARG 361 HB3 -0.01 -0.10 0.13 -0.04 1.80 1.78 3kldA1 ARG 361 HG2 -0.01 -0.05 0.06 -0.04 1.67 1.63 3kldA1 ARG 361 HG3 -0.00 -0.07 -0.20 -0.04 1.67 1.35 3kldA1 ARG 361 HD2 -0.01 0.21 0.06 -0.04 3.22 3.44 3kldA1 ARG 361 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3kldA1 ILE 362 H -0.01 0.48 -0.62 -0.55 8.25 7.55 3kldA1 ILE 362 HA -0.04 0.28 1.02 -0.75 4.18 4.68 3kldA1 ILE 362 HB -0.01 -0.07 -0.01 -0.04 1.89 1.75 3kldA1 ILE 362 HG12 -0.02 -0.01 -0.35 -0.04 1.49 1.08 3kldA1 ILE 362 HG13 0.00 0.19 -0.17 -0.04 1.21 1.19 3kldA1 ILE 362 HG23 -0.06 -0.01 -0.31 -0.04 0.93 0.51 3kldA1 ILE 362 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 3kldA1 GLN 363 H -0.06 0.76 0.31 -0.55 8.47 8.93 3kldA1 GLN 363 HA -0.02 0.08 0.82 -0.75 4.36 4.48 3kldA1 GLN 363 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.09 3kldA1 GLN 363 HB3 -0.01 -0.01 0.21 -0.04 2.02 2.17 3kldA1 GLN 363 HG2 0.01 -0.00 -0.19 -0.04 2.40 2.18 3kldA1 GLN 363 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 3kldA1 GLN 363 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 3kldA1 GLN 363 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 3kldA1 ILE 364 H -0.04 0.16 0.19 -0.55 8.25 8.01 3kldA1 ILE 364 HA -0.22 0.33 1.04 -0.75 4.18 4.57 3kldA1 ILE 364 HB -0.01 -0.18 0.21 -0.04 1.89 1.87 3kldA1 ILE 364 HG12 -0.10 -0.08 -0.52 -0.04 1.49 0.75 3kldA1 ILE 364 HG13 -0.05 0.06 -0.47 -0.04 1.21 0.71 3kldA1 ILE 364 HG23 -0.02 0.05 -0.06 -0.04 0.93 0.85 3kldA1 ILE 364 HD13 -0.46 0.02 -0.21 -0.04 0.88 0.19 3kldA1 GLU 365 H -0.03 0.69 0.14 -0.55 8.60 8.85 3kldA1 GLU 365 HA 0.07 0.09 0.85 -0.75 4.29 4.55 3kldA1 GLU 365 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 3kldA1 GLU 365 HB3 0.08 -0.01 0.00 -0.04 1.99 2.02 3kldA1 GLU 365 HG2 0.03 -0.04 -0.35 -0.04 2.34 1.94 3kldA1 GLU 365 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.26 3kldA1 GLN 366 H 0.15 0.15 0.12 -0.55 8.47 8.34 3kldA1 GLN 366 HA 0.25 0.09 0.40 -0.75 4.36 4.35 3kldA1 GLN 366 HB2 0.13 0.09 0.09 -0.04 2.15 2.42 3kldA1 GLN 366 HB3 0.28 0.01 0.24 -0.04 2.02 2.51 3kldA1 GLN 366 HG2 0.14 0.04 0.05 -0.04 2.40 2.59 3kldA1 GLN 366 HG3 0.15 0.03 0.12 -0.04 2.39 2.64 3kldA1 GLN 366 HE21 0.07 0.01 0.02 -0.04 6.97 7.03 3kldA1 GLN 366 HE22 0.09 0.04 0.05 -0.04 7.69 7.83 3kldA1 GLY 367 H -0.09 0.13 0.20 -0.55 8.43 8.12 3kldA1 GLY 367 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 3kldA1 GLY 367 HA3 -0.79 0.11 0.42 -0.51 4.01 3.24 3kldA1 THR 368 H 0.22 0.44 -0.71 -0.55 8.28 7.68 3kldA1 THR 368 HA 0.04 0.38 1.19 -0.75 4.39 5.24 3kldA1 THR 368 HB -0.48 -0.03 -0.02 -0.04 4.32 3.75 3kldA1 THR 368 HG23 0.11 -0.03 -0.15 -0.04 1.22 1.10 3kldA1 LEU 369 H -0.53 0.63 0.32 -0.55 8.37 8.24 3kldA1 LEU 369 HA -0.52 0.26 0.96 -0.75 4.35 4.30 3kldA1 LEU 369 HB2 -1.84 0.03 -0.16 -0.04 1.64 -0.37 3kldA1 LEU 369 HB3 -0.84 -0.04 0.06 -0.04 1.64 0.78 3kldA1 LEU 369 HG -0.39 0.01 -0.22 -0.04 1.64 1.00 3kldA1 LEU 369 HD13 -0.39 0.00 -0.18 -0.04 0.93 0.33 3kldA1 LEU 369 HD23 -0.18 -0.01 -0.39 -0.04 0.89 0.27 3kldA1 ASN 370 H -0.19 0.63 0.26 -0.55 8.53 8.68 3kldA1 ASN 370 HA -0.05 0.37 1.19 -0.75 4.76 5.52 3kldA1 ASN 370 HB2 0.21 -0.02 -0.02 -0.04 2.88 3.01 3kldA1 ASN 370 HB3 0.03 -0.06 0.20 -0.04 2.79 2.91 3kldA1 ASN 370 HD21 0.04 -0.01 -0.10 -0.04 7.03 6.93 3kldA1 ASN 370 HD22 0.07 -0.04 -0.04 -0.04 7.74 7.69 3kldA1 ILE 371 H -0.08 0.66 0.30 -0.55 8.25 8.59 3kldA1 ILE 371 HA -0.05 0.36 1.09 -0.75 4.18 4.82 3kldA1 ILE 371 HB -0.11 -0.07 0.08 -0.04 1.89 1.75 3kldA1 ILE 371 HG12 -0.07 0.03 -0.18 -0.04 1.49 1.23 3kldA1 ILE 371 HG13 -0.15 -0.04 -0.26 -0.04 1.21 0.72 3kldA1 ILE 371 HG23 -0.05 -0.02 -0.32 -0.04 0.93 0.51 3kldA1 ILE 371 HD13 -0.13 -0.00 -0.15 -0.04 0.88 0.56 3kldA1 THR 372 H -0.02 0.55 0.29 -0.55 8.28 8.54 3kldA1 THR 372 HA -0.01 0.03 0.33 -0.75 4.39 3.98 3kldA1 THR 372 HB -0.01 0.01 0.01 -0.04 4.32 4.28 3kldA1 THR 372 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 3kldA1 ILE 373 H -0.02 0.10 0.00 -0.55 8.25 7.79 3kldA1 ILE 373 HA -0.03 0.45 0.79 -0.75 4.18 4.64 3kldA1 ILE 373 HB -0.01 -0.10 0.13 -0.04 1.89 1.87 3kldA1 ILE 373 HG12 -0.02 0.24 -0.08 -0.04 1.49 1.60 3kldA1 ILE 373 HG13 -0.01 -0.15 -0.31 -0.04 1.21 0.70 3kldA1 ILE 373 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.81 3kldA1 ILE 373 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 3kldA1 VAL 374 H -0.04 0.77 0.02 -0.55 8.24 8.45 3kldA1 VAL 374 HA -0.03 0.02 0.29 -0.75 4.13 3.65 3kldA1 VAL 374 HB -0.05 0.01 0.01 -0.04 2.12 2.06 3kldA1 VAL 374 HG13 -0.04 -0.04 -0.42 -0.04 0.97 0.44 3kldA1 VAL 374 HG23 -0.09 0.04 -0.27 -0.04 0.95 0.58 3kldA1 ASN 375 H -0.00 0.17 0.17 -0.55 8.53 8.32 3kldA1 ASN 375 HA -0.00 0.22 0.74 -0.75 4.76 4.96 3kldA1 ASN 375 HB2 0.00 -0.12 0.21 -0.04 2.88 2.93 3kldA1 ASN 375 HB3 -0.00 0.13 0.05 -0.04 2.79 2.93 3kldA1 ASN 375 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 3kldA1 ASN 375 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 3kldA1 LEU 376 H 0.01 0.20 0.15 -0.55 8.37 8.17 3kldA1 LEU 376 HA 0.02 0.08 0.25 -0.75 4.35 3.95 3kldA1 LEU 376 HB2 0.01 0.01 0.10 -0.04 1.64 1.72 3kldA1 LEU 376 HB3 0.02 0.08 0.08 -0.04 1.64 1.79 3kldA1 LEU 376 HG 0.01 -0.05 0.10 -0.04 1.64 1.66 3kldA1 LEU 376 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 3kldA1 LEU 376 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3kldA1 SER 377 H 0.02 -0.00 -0.33 -0.55 8.46 7.60 3kldA1 SER 377 HA 0.03 0.16 0.35 -0.75 4.49 4.27 3kldA1 SER 377 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 3kldA1 SER 377 HB3 0.02 -0.09 0.06 -0.04 3.93 3.88 3kldA1 ASP 378 H 0.04 0.32 -0.44 -0.55 8.40 7.78 3kldA1 ASP 378 HA 0.13 0.09 0.43 -0.75 4.63 4.52 3kldA1 ASP 378 HB2 0.02 0.16 0.02 -0.04 2.71 2.87 3kldA1 ASP 378 HB3 0.05 -0.01 -0.08 -0.04 2.70 2.62 3kldA1 ALA 379 H 0.07 0.16 -0.26 -0.55 8.40 7.82 3kldA1 ALA 379 HA 0.13 0.11 0.42 -0.75 4.34 4.24 3kldA1 ALA 379 HB3 0.10 -0.03 0.15 -0.04 1.41 1.59 3kldA1 GLY 380 H 0.23 0.46 0.46 -0.55 8.43 9.04 3kldA1 GLY 380 HA2 0.10 0.27 0.49 -0.51 4.01 4.36 3kldA1 GLY 380 HA3 0.02 0.07 0.52 -0.51 4.01 4.12 3kldA1 MET 381 H -0.02 0.07 0.33 -0.55 8.47 8.30 3kldA1 MET 381 HA 0.17 0.20 1.14 -0.75 4.52 5.27 3kldA1 MET 381 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.16 3kldA1 MET 381 HB3 -0.00 0.08 -0.05 -0.04 2.03 2.02 3kldA1 MET 381 HG2 0.04 0.06 -0.22 -0.04 2.63 2.47 3kldA1 MET 381 HG3 -0.02 0.02 -0.43 -0.04 2.56 2.09 3kldA1 MET 381 HE3 -0.02 0.05 -0.26 -0.04 2.10 1.82 3kldA1 TYR 382 H 0.24 0.73 0.43 -0.55 8.29 9.14 3kldA1 TYR 382 HA 0.09 0.28 1.14 -0.75 4.56 5.32 3kldA1 TYR 382 HB2 -0.23 -0.04 0.00 -0.04 3.06 2.75 3kldA1 TYR 382 HB3 0.09 0.01 0.00 -0.04 2.98 3.04 3kldA1 TYR 382 HD2 0.28 -0.01 -0.18 -0.04 7.15 7.21 3kldA1 TYR 382 HE2 0.14 0.05 -0.09 -0.04 6.85 6.90 3kldA1 GLN 383 H 0.16 0.64 0.37 -0.55 8.47 9.09 3kldA1 GLN 383 HA -0.10 0.32 1.12 -0.75 4.36 4.94 3kldA1 GLN 383 HB2 0.08 -0.11 0.07 -0.04 2.15 2.16 3kldA1 GLN 383 HB3 0.12 0.05 -0.03 -0.04 2.02 2.12 3kldA1 GLN 383 HG2 0.01 0.07 -0.01 -0.04 2.40 2.43 3kldA1 GLN 383 HG3 0.01 -0.06 -0.45 -0.04 2.39 1.85 3kldA1 GLN 383 HE21 -0.08 0.48 0.07 -0.04 6.97 7.40 3kldA1 GLN 383 HE22 0.09 -0.02 -0.13 -0.04 7.69 7.58 3kldA1 CYS 384 H -0.37 0.51 0.31 -0.55 8.50 8.40 3kldA1 CYS 384 HA -1.19 0.18 0.91 -0.75 4.58 3.72 3kldA1 CYS 384 HB2 -1.17 -0.03 -0.01 -0.04 2.97 1.71 3kldA1 CYS 384 HB3 -0.63 -0.07 0.11 -0.04 2.97 2.35 3kldA1 VAL 385 H -0.35 0.69 0.37 -0.55 8.24 8.41 3kldA1 VAL 385 HA -0.06 0.27 1.04 -0.75 4.13 4.63 3kldA1 VAL 385 HB -0.14 -0.05 0.10 -0.04 2.12 1.99 3kldA1 VAL 385 HG13 -0.50 0.00 -0.16 -0.04 0.97 0.27 3kldA1 VAL 385 HG23 0.04 0.00 -0.28 -0.04 0.95 0.67 3kldA1 ALA 386 H -0.28 0.60 0.33 -0.55 8.40 8.51 3kldA1 ALA 386 HA -0.39 0.35 1.06 -0.75 4.34 4.61 3kldA1 ALA 386 HB3 -0.63 -0.03 -0.08 -0.04 1.41 0.64 3kldA1 GLU 387 H -0.38 0.62 0.37 -0.55 8.60 8.66 3kldA1 GLU 387 HA -0.26 0.22 1.03 -0.75 4.29 4.52 3kldA1 GLU 387 HB2 -0.18 0.12 0.09 -0.04 2.09 2.08 3kldA1 GLU 387 HB3 -0.25 -0.05 -0.34 -0.04 1.99 1.31 3kldA1 GLU 387 HG2 -0.19 0.04 -0.10 -0.04 2.34 2.05 3kldA1 GLU 387 HG3 -0.15 -0.03 -0.22 -0.04 2.34 1.90 3kldA1 ASN 388 H -0.15 0.53 0.35 -0.55 8.53 8.71 3kldA1 ASN 388 HA -0.13 0.14 0.34 -0.75 4.76 4.36 3kldA1 ASN 388 HB2 -0.07 -0.12 0.13 -0.04 2.88 2.77 3kldA1 ASN 388 HB3 -0.10 0.19 -0.11 -0.04 2.79 2.74 3kldA1 ASN 388 HD21 0.04 0.26 -0.06 -0.04 7.03 7.22 3kldA1 ASN 388 HD22 -0.01 0.43 -0.25 -0.04 7.74 7.87 3kldA1 LYS 389 H -0.19 0.18 0.12 -0.55 8.42 7.98 3kldA1 LYS 389 HA -0.23 0.06 0.37 -0.75 4.32 3.77 3kldA1 LYS 389 HB2 -0.75 -0.02 0.10 -0.04 1.87 1.15 3kldA1 LYS 389 HB3 -0.80 0.04 -0.14 -0.04 1.79 0.85 3kldA1 LYS 389 HG2 -0.23 0.02 0.06 -0.04 1.46 1.26 3kldA1 LYS 389 HG3 -0.20 -0.02 0.09 -0.04 1.46 1.28 3kldA1 LYS 389 HD2 -0.26 0.01 0.03 -0.04 1.69 1.43 3kldA1 LYS 389 HD3 -0.32 0.01 -0.01 -0.04 1.68 1.33 3kldA1 LYS 389 HE2 -0.10 0.00 0.01 -0.04 2.99 2.86 3kldA1 LYS 389 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 3kldA1 HIS 390 H -0.16 0.01 -0.49 -0.55 8.41 7.22 3kldA1 HIS 390 HA -0.14 0.21 0.65 -0.75 4.63 4.60 3kldA1 HIS 390 HB2 -0.02 0.03 -0.12 -0.04 3.26 3.11 3kldA1 HIS 390 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.14 3kldA1 HIS 390 HD2 -0.07 0.15 0.08 -0.04 6.97 7.09 3kldA1 HIS 390 HE1 -0.59 0.00 -0.06 -0.04 7.75 7.06 3kldA1 GLY 391 H -0.07 0.38 -0.03 -0.55 8.43 8.15 3kldA1 GLY 391 HA2 -0.03 0.06 0.37 -0.51 4.01 3.89 3kldA1 GLY 391 HA3 -0.04 0.07 0.49 -0.51 4.01 4.02 3kldA1 VAL 392 H -0.08 0.26 0.24 -0.55 8.24 8.11 3kldA1 VAL 392 HA -0.26 0.24 1.07 -0.75 4.13 4.43 3kldA1 VAL 392 HB -0.11 -0.05 0.10 -0.04 2.12 2.02 3kldA1 VAL 392 HG13 -0.53 -0.00 -0.17 -0.04 0.97 0.23 3kldA1 VAL 392 HG23 -0.12 -0.01 -0.18 -0.04 0.95 0.60 3kldA1 ILE 393 H -0.43 0.78 0.40 -0.55 8.25 8.46 3kldA1 ILE 393 HA -0.10 0.19 0.97 -0.75 4.18 4.49 3kldA1 ILE 393 HB -0.19 0.00 0.05 -0.04 1.89 1.70 3kldA1 ILE 393 HG12 -0.72 0.13 -0.01 -0.04 1.49 0.85 3kldA1 ILE 393 HG13 -1.27 -0.09 -0.16 -0.04 1.21 -0.35 3kldA1 ILE 393 HG23 -0.23 0.01 -0.14 -0.04 0.93 0.52 3kldA1 ILE 393 HD13 -1.66 0.02 -0.37 -0.04 0.88 -1.16 3kldA1 PHE 394 H 0.43 0.21 0.23 -0.55 8.34 8.65 3kldA1 PHE 394 HA 0.27 0.25 1.02 -0.75 4.62 5.40 3kldA1 PHE 394 HB2 0.08 -0.05 0.04 -0.04 3.15 3.18 3kldA1 PHE 394 HB3 0.07 0.04 -0.07 -0.04 3.06 3.06 3kldA1 PHE 394 HD2 0.02 -0.04 -0.11 -0.04 7.28 7.11 3kldA1 PHE 394 HE2 -0.01 -0.05 -0.11 -0.04 7.38 7.18 3kldA1 PHE 394 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.12 3kldA1 SER 395 H 0.10 0.69 0.40 -0.55 8.46 9.10 3kldA1 SER 395 HA -0.17 0.16 0.71 -0.75 4.49 4.44 3kldA1 SER 395 HB2 -0.71 0.02 0.20 -0.04 3.95 3.41 3kldA1 SER 395 HB3 -1.74 0.03 0.07 -0.04 3.93 2.25 3kldA1 SER 396 H -0.13 0.25 0.23 -0.55 8.46 8.26 3kldA1 SER 396 HA -0.11 0.31 1.21 -0.75 4.49 5.14 3kldA1 SER 396 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 3kldA1 SER 396 HB3 -0.02 0.07 0.02 -0.04 3.93 3.96 3kldA1 ALA 397 H -0.08 0.66 0.37 -0.55 8.40 8.81 3kldA1 ALA 397 HA 0.02 0.10 0.54 -0.75 4.34 4.24 3kldA1 ALA 397 HB3 -0.00 0.03 -0.45 -0.04 1.41 0.95 3kldA1 GLU 398 H 0.14 0.12 0.14 -0.55 8.60 8.45 3kldA1 GLU 398 HA 0.23 0.25 1.06 -0.75 4.29 5.08 3kldA1 GLU 398 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.02 3kldA1 GLU 398 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 3kldA1 GLU 398 HG2 -0.04 -0.02 -0.48 -0.04 2.34 1.77 3kldA1 GLU 398 HG3 0.08 0.18 -0.08 -0.04 2.34 2.48 3kldA1 LEU 399 H 0.42 0.67 0.37 -0.55 8.37 9.28 3kldA1 LEU 399 HA -0.11 0.17 1.09 -0.75 4.35 4.75 3kldA1 LEU 399 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 3kldA1 LEU 399 HB3 0.23 0.04 0.18 -0.04 1.64 2.04 3kldA1 LEU 399 HG -0.46 -0.01 -0.06 -0.04 1.64 1.07 3kldA1 LEU 399 HD13 -0.36 0.02 -0.17 -0.04 0.93 0.38 3kldA1 LEU 399 HD23 -0.08 0.01 -0.51 -0.04 0.89 0.26 3kldA1 SER 400 H -0.22 0.85 0.36 -0.55 8.46 8.90 3kldA1 SER 400 HA -0.01 0.17 1.09 -0.75 4.49 4.99 3kldA1 SER 400 HB2 -0.04 0.03 0.06 -0.04 3.95 3.96 3kldA1 SER 400 HB3 -0.14 0.01 -0.04 -0.04 3.93 3.72 3kldA1 VAL 401 H 0.03 0.18 0.18 -0.55 8.24 8.07 3kldA1 VAL 401 HA -0.01 0.44 0.98 -0.75 4.13 4.78 3kldA1 VAL 401 HB 0.03 -0.00 0.05 -0.04 2.12 2.15 3kldA1 VAL 401 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.65 3kldA1 VAL 401 HG23 -0.01 0.03 -0.30 -0.04 0.95 0.63 3kldA1 ILE 402 H 0.00 0.40 0.26 -0.55 8.25 8.36 3kldA1 ILE 402 HA 0.03 0.30 0.85 -0.75 4.18 4.60 3kldA1 ILE 402 HB 0.01 -0.04 0.00 -0.04 1.89 1.82 3kldA1 ILE 402 HG12 0.05 0.06 -0.25 -0.04 1.49 1.31 3kldA1 ILE 402 HG13 0.04 -0.04 -0.54 -0.04 1.21 0.63 3kldA1 ILE 402 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 3kldA1 ILE 402 HD13 0.03 -0.02 -0.25 -0.04 0.88 0.61