============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 18 1.000 49.688 9.802 15.709 -99.200 -91.000 TYR 27 0.840 42.510 4.267 16.065 -99.200 -91.000 TYR 42 0.840 66.041 5.607 6.481 -99.200 -91.000 PHE 51 1.000 74.533 3.455 6.048 -99.200 -91.000 HIS 54 0.900 76.699 -0.026 10.229 -99.200 -91.000 TRP 72 1.040 53.848 0.150 8.362 -99.200 -91.000 TRP6 72 1.020 54.594 2.031 9.587 -99.200 -91.000 PHE 81 1.000 46.013 18.477 4.054 -99.200 -91.000 HIS 86 0.900 37.196 15.843 7.055 -99.200 -91.000 TYR 98 0.840 41.651 13.811 6.415 -99.200 -91.000 HIS 123 0.900 76.835 13.425 -3.435 -99.200 -91.000 HIS 166 0.900 94.245 14.640 2.385 -99.200 -91.000 PHE 188 1.000 86.882 20.343 23.841 -99.200 -91.000 TYR 192 0.840 87.981 16.153 18.589 -99.200 -91.000 HIS 193 0.900 85.483 18.233 14.316 -99.200 -91.000 PHE 202 1.000 85.292 28.778 12.445 -99.200 -91.000 PHE 252 1.000 53.509 29.342 13.064 -99.200 -91.000 TYR 256 0.840 45.922 19.957 24.241 -99.200 -91.000 TYR 265 0.840 45.105 16.392 16.023 -99.200 -91.000 PHE 281 1.000 54.235 28.310 19.010 -99.200 -91.000 TRP 287 1.040 66.232 9.498 17.706 -99.200 -91.000 TRP6 287 1.020 65.943 8.721 19.918 -99.200 -91.000 HIS 300 0.900 44.790 16.003 24.383 -99.200 -91.000 TYR 309 0.840 56.589 17.272 23.139 -99.200 -91.000 TRP 314 1.040 66.679 15.032 25.362 -99.200 -91.000 TRP6 314 1.020 68.033 13.263 24.575 -99.200 -91.000 TYR 315 0.840 71.782 19.190 20.102 -99.200 -91.000 TRP 316 1.040 73.055 11.307 20.076 -99.200 -91.000 TRP6 316 1.020 70.756 10.942 19.633 -99.200 -91.000 PHE 348 1.000 84.070 20.320 28.014 -99.200 -91.000 PHE 370 1.000 72.078 15.179 28.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7yA1 ALA 5 HA -0.04 0.03 0.15 -0.75 4.34 3.73 1d7yA1 ALA 5 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.38 1d7yA1 LEU 6 H -0.06 0.20 0.12 -0.55 8.37 8.08 1d7yA1 LEU 6 HA -0.10 0.05 0.60 -0.75 4.35 4.15 1d7yA1 LEU 6 HB2 -0.12 0.28 0.10 -0.04 1.64 1.85 1d7yA1 LEU 6 HB3 -0.11 -0.10 0.01 -0.04 1.64 1.39 1d7yA1 LEU 6 HG -0.26 -0.00 -0.13 -0.04 1.64 1.21 1d7yA1 LEU 6 HD13 -0.36 -0.01 -0.17 -0.04 0.93 0.34 1d7yA1 LEU 6 HD23 -0.51 -0.03 -0.19 -0.04 0.89 0.12 1d7yA1 LYS 7 H -0.02 0.24 0.10 -0.55 8.42 8.19 1d7yA1 LYS 7 HA 0.02 0.12 0.88 -0.75 4.32 4.59 1d7yA1 LYS 7 HB2 0.07 0.04 -0.07 -0.04 1.87 1.87 1d7yA1 LYS 7 HB3 0.04 0.02 0.03 -0.04 1.79 1.83 1d7yA1 LYS 7 HG2 0.03 -0.02 -0.17 -0.04 1.46 1.26 1d7yA1 LYS 7 HG3 0.05 0.13 -0.26 -0.04 1.46 1.33 1d7yA1 LYS 7 HD2 0.11 0.12 0.03 -0.04 1.69 1.90 1d7yA1 LYS 7 HD3 0.04 -0.04 0.01 -0.04 1.68 1.64 1d7yA1 LYS 7 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.90 1d7yA1 LYS 7 HE3 0.07 0.06 -0.02 -0.04 2.99 3.07 1d7yA1 ALA 8 H 0.07 0.14 0.11 -0.55 8.40 8.16 1d7yA1 ALA 8 HA 0.10 0.05 0.57 -0.75 4.34 4.31 1d7yA1 ALA 8 HB3 0.17 -0.01 0.10 -0.04 1.41 1.63 1d7yA1 PRO 9 HA 0.14 0.04 0.45 -0.51 4.44 4.56 1d7yA1 PRO 9 HB2 0.06 0.11 -0.08 -0.04 2.28 2.33 1d7yA1 PRO 9 HB3 0.06 -0.05 0.08 -0.04 2.02 2.07 1d7yA1 PRO 9 HG2 0.08 0.20 -0.08 -0.04 2.03 2.19 1d7yA1 PRO 9 HG3 0.04 0.02 -0.02 -0.04 2.03 2.03 1d7yA1 PRO 9 HD2 0.07 -0.00 -0.01 -0.04 3.68 3.70 1d7yA1 PRO 9 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 1d7yA1 VAL 10 H 0.13 0.53 0.24 -0.55 8.24 8.59 1d7yA1 VAL 10 HA 0.02 0.26 0.96 -0.75 4.13 4.62 1d7yA1 VAL 10 HB 0.05 0.07 0.24 -0.04 2.12 2.43 1d7yA1 VAL 10 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.79 1d7yA1 VAL 10 HG23 -0.27 -0.00 -0.04 -0.04 0.95 0.59 1d7yA1 VAL 11 H -0.03 0.66 0.41 -0.55 8.24 8.73 1d7yA1 VAL 11 HA -0.04 0.25 1.04 -0.75 4.13 4.62 1d7yA1 VAL 11 HB -0.10 -0.01 0.08 -0.04 2.12 2.05 1d7yA1 VAL 11 HG13 -0.07 -0.04 -0.22 -0.04 0.97 0.60 1d7yA1 VAL 11 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 1d7yA1 VAL 12 H -0.09 0.70 0.39 -0.55 8.24 8.70 1d7yA1 VAL 12 HA -0.16 0.22 1.11 -0.75 4.13 4.55 1d7yA1 VAL 12 HB -0.07 -0.06 0.13 -0.04 2.12 2.08 1d7yA1 VAL 12 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 1d7yA1 VAL 12 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 1d7yA1 LEU 13 H -0.15 0.76 0.42 -0.55 8.37 8.85 1d7yA1 LEU 13 HA -0.05 0.10 0.97 -0.75 4.35 4.61 1d7yA1 LEU 13 HB2 -0.12 -0.11 0.26 -0.04 1.64 1.63 1d7yA1 LEU 13 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.57 1d7yA1 LEU 13 HG -0.21 0.12 -0.10 -0.04 1.64 1.41 1d7yA1 LEU 13 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1d7yA1 LEU 13 HD23 -0.07 0.02 -0.22 -0.04 0.89 0.57 1d7yA1 GLY 14 H -0.00 0.97 0.37 -0.55 8.43 9.22 1d7yA1 GLY 14 HA2 0.00 -0.15 0.54 -0.51 4.01 3.89 1d7yA1 GLY 14 HA3 -0.02 0.27 0.77 -0.51 4.01 4.52 1d7yA1 ALA 15 H 0.03 0.05 0.14 -0.55 8.40 8.07 1d7yA1 ALA 15 HA 0.19 0.26 0.84 -0.75 4.34 4.89 1d7yA1 ALA 15 HB3 0.19 0.02 0.03 -0.04 1.41 1.60 1d7yA1 GLY 16 H -0.00 0.15 -0.17 -0.55 8.43 7.87 1d7yA1 GLY 16 HA2 -0.12 0.26 0.74 -0.51 4.01 4.38 1d7yA1 GLY 16 HA3 -0.08 -0.03 0.40 -0.51 4.01 3.79 1d7yA1 LEU 17 H -0.09 0.15 0.18 -0.55 8.37 8.06 1d7yA1 LEU 17 HA -0.06 0.16 0.34 -0.75 4.35 4.03 1d7yA1 LEU 17 HB2 -0.06 0.05 0.16 -0.04 1.64 1.74 1d7yA1 LEU 17 HB3 -0.13 -0.09 0.15 -0.04 1.64 1.53 1d7yA1 LEU 17 HG -0.32 0.01 -0.31 -0.04 1.64 0.98 1d7yA1 LEU 17 HD13 -0.17 0.02 0.02 -0.04 0.93 0.76 1d7yA1 LEU 17 HD23 -0.76 0.00 0.07 -0.04 0.89 0.15 1d7yA1 ALA 18 H -0.09 -0.00 -0.16 -0.55 8.40 7.61 1d7yA1 ALA 18 HA -0.10 0.35 0.37 -0.75 4.34 4.20 1d7yA1 ALA 18 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.25 1d7yA1 SER 19 H -0.01 -0.02 -0.29 -0.55 8.46 7.59 1d7yA1 SER 19 HA 0.04 0.10 0.34 -0.75 4.49 4.21 1d7yA1 SER 19 HB2 0.00 0.09 -0.02 -0.04 3.95 3.99 1d7yA1 SER 19 HB3 0.07 -0.18 -0.02 -0.04 3.93 3.76 1d7yA1 VAL 20 H 0.10 0.48 -0.22 -0.55 8.24 8.05 1d7yA1 VAL 20 HA 0.39 0.07 0.29 -0.75 4.13 4.13 1d7yA1 VAL 20 HB 0.04 -0.02 -0.01 -0.04 2.12 2.10 1d7yA1 VAL 20 HG13 0.08 -0.01 -0.27 -0.04 0.97 0.73 1d7yA1 VAL 20 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 1d7yA1 SER 21 H 0.02 0.46 -0.23 -0.55 8.46 8.17 1d7yA1 SER 21 HA 0.01 0.04 0.39 -0.75 4.49 4.17 1d7yA1 SER 21 HB2 -0.04 0.07 0.12 -0.04 3.95 4.06 1d7yA1 SER 21 HB3 -0.06 0.02 0.10 -0.04 3.93 3.94 1d7yA1 PHE 22 H 0.16 0.38 -0.30 -0.55 8.34 8.02 1d7yA1 PHE 22 HA -0.06 0.15 0.29 -0.75 4.62 4.25 1d7yA1 PHE 22 HB2 -0.08 -0.05 0.09 -0.04 3.15 3.07 1d7yA1 PHE 22 HB3 -0.06 0.05 0.16 -0.04 3.06 3.17 1d7yA1 PHE 22 HD2 -0.09 0.07 -0.05 -0.04 7.28 7.17 1d7yA1 PHE 22 HE2 -0.16 0.04 -0.23 -0.04 7.38 6.99 1d7yA1 PHE 22 HZ -0.24 0.06 -0.15 -0.04 7.32 6.94 1d7yA1 VAL 23 H 0.14 0.58 -0.04 -0.55 8.24 8.37 1d7yA1 VAL 23 HA -0.28 0.04 0.32 -0.75 4.13 3.47 1d7yA1 VAL 23 HB -0.11 0.04 -0.04 -0.04 2.12 1.97 1d7yA1 VAL 23 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.91 1d7yA1 VAL 23 HG23 0.09 0.02 -0.03 -0.04 0.95 0.99 1d7yA1 ALA 24 H 0.04 0.46 -0.27 -0.55 8.40 8.08 1d7yA1 ALA 24 HA 0.02 0.09 0.26 -0.75 4.34 3.97 1d7yA1 ALA 24 HB3 0.04 -0.00 -0.04 -0.04 1.41 1.37 1d7yA1 GLU 25 H -0.08 0.42 -0.34 -0.55 8.60 8.06 1d7yA1 GLU 25 HA -0.05 -0.00 0.41 -0.75 4.29 3.89 1d7yA1 GLU 25 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.12 1d7yA1 GLU 25 HB3 -0.15 0.14 0.14 -0.04 1.99 2.09 1d7yA1 GLU 25 HG2 -0.04 0.07 0.11 -0.04 2.34 2.44 1d7yA1 GLU 25 HG3 -0.08 -0.00 -0.18 -0.04 2.34 2.03 1d7yA1 LEU 26 H -0.28 0.43 -0.20 -0.55 8.37 7.77 1d7yA1 LEU 26 HA -0.20 0.03 0.37 -0.75 4.35 3.80 1d7yA1 LEU 26 HB2 -0.26 0.13 0.18 -0.04 1.64 1.65 1d7yA1 LEU 26 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.51 1d7yA1 LEU 26 HG -1.19 0.04 -0.05 -0.04 1.64 0.40 1d7yA1 LEU 26 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.38 1d7yA1 LEU 26 HD23 -0.40 -0.00 -0.01 -0.04 0.89 0.43 1d7yA1 ARG 27 H -0.06 0.47 -0.08 -0.55 8.46 8.24 1d7yA1 ARG 27 HA -0.01 0.23 0.40 -0.75 4.34 4.21 1d7yA1 ARG 27 HB2 -0.01 0.13 0.22 -0.04 1.90 2.19 1d7yA1 ARG 27 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 1d7yA1 ARG 27 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1d7yA1 ARG 27 HG3 -0.01 -0.07 -0.04 -0.04 1.67 1.51 1d7yA1 ARG 27 HD2 -0.04 -0.11 -0.00 -0.04 3.22 3.02 1d7yA1 ARG 27 HD3 -0.06 0.23 0.04 -0.04 3.22 3.39 1d7yA1 GLN 28 H -0.03 0.54 -0.12 -0.55 8.47 8.32 1d7yA1 GLN 28 HA -0.01 -0.01 0.40 -0.75 4.36 3.99 1d7yA1 GLN 28 HB2 -0.02 0.10 0.18 -0.04 2.15 2.38 1d7yA1 GLN 28 HB3 -0.01 -0.05 -0.05 -0.04 2.02 1.88 1d7yA1 GLN 28 HG2 0.00 -0.10 -0.01 -0.04 2.40 2.26 1d7yA1 GLN 28 HG3 0.00 -0.07 0.04 -0.04 2.39 2.32 1d7yA1 GLN 28 HE21 0.01 0.22 0.16 -0.04 6.97 7.32 1d7yA1 GLN 28 HE22 0.00 0.19 0.12 -0.04 7.69 7.96 1d7yA1 ALA 29 H -0.04 0.57 -0.29 -0.55 8.40 8.10 1d7yA1 ALA 29 HA -0.01 -0.03 0.47 -0.75 4.34 4.01 1d7yA1 ALA 29 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 1d7yA1 GLY 30 H -0.00 0.38 -0.34 -0.55 8.43 7.92 1d7yA1 GLY 30 HA2 -0.01 0.01 0.22 -0.51 4.01 3.72 1d7yA1 GLY 30 HA3 -0.00 0.14 0.94 -0.51 4.01 4.58 1d7yA1 TYR 31 H 0.09 0.39 0.05 -0.55 8.29 8.27 1d7yA1 TYR 31 HA -0.05 -0.02 0.49 -0.75 4.56 4.23 1d7yA1 TYR 31 HB2 -0.09 0.04 0.05 -0.04 3.06 3.01 1d7yA1 TYR 31 HB3 -0.11 0.03 -0.03 -0.04 2.98 2.83 1d7yA1 TYR 31 HD2 -0.08 0.05 -0.10 -0.04 7.15 6.98 1d7yA1 TYR 31 HE2 -0.05 0.07 -0.19 -0.04 6.85 6.64 1d7yA1 GLN 32 H -0.30 0.09 0.22 -0.55 8.47 7.94 1d7yA1 GLN 32 HA -0.25 0.24 0.78 -0.75 4.36 4.38 1d7yA1 GLN 32 HB2 -0.13 0.09 0.10 -0.04 2.15 2.17 1d7yA1 GLN 32 HB3 -0.16 -0.08 0.07 -0.04 2.02 1.81 1d7yA1 GLN 32 HG2 -0.08 -0.07 0.03 -0.04 2.40 2.24 1d7yA1 GLN 32 HG3 -0.11 -0.03 0.08 -0.04 2.39 2.29 1d7yA1 GLN 32 HE21 -0.05 0.04 -0.06 -0.04 6.97 6.85 1d7yA1 GLN 32 HE22 -0.08 -0.04 -0.01 -0.04 7.69 7.52 1d7yA1 GLY 33 H -1.76 -0.01 -0.15 -0.55 8.43 5.96 1d7yA1 GLY 33 HA2 -0.30 0.10 0.52 -0.51 4.01 3.82 1d7yA1 GLY 33 HA3 -0.56 -0.04 0.33 -0.51 4.01 3.23 1d7yA1 LEU 34 H -0.04 0.03 0.17 -0.55 8.37 7.98 1d7yA1 LEU 34 HA -0.05 0.14 0.48 -0.75 4.35 4.17 1d7yA1 LEU 34 HB2 0.00 -0.02 0.19 -0.04 1.64 1.77 1d7yA1 LEU 34 HB3 0.05 -0.09 0.10 -0.04 1.64 1.65 1d7yA1 LEU 34 HG -0.01 0.02 -0.02 -0.04 1.64 1.59 1d7yA1 LEU 34 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1d7yA1 LEU 34 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1d7yA1 ILE 35 H -0.04 0.26 0.26 -0.55 8.25 8.17 1d7yA1 ILE 35 HA 0.03 0.24 0.88 -0.75 4.18 4.57 1d7yA1 ILE 35 HB -0.10 0.04 0.13 -0.04 1.89 1.93 1d7yA1 ILE 35 HG12 0.17 -0.04 -0.04 -0.04 1.49 1.54 1d7yA1 ILE 35 HG13 0.17 0.16 -0.50 -0.04 1.21 1.01 1d7yA1 ILE 35 HG23 -0.14 -0.04 -0.20 -0.04 0.93 0.50 1d7yA1 ILE 35 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1d7yA1 THR 36 H -0.06 0.67 0.32 -0.55 8.28 8.66 1d7yA1 THR 36 HA -0.17 0.24 1.09 -0.75 4.39 4.79 1d7yA1 THR 36 HB -0.04 0.00 0.14 -0.04 4.32 4.39 1d7yA1 THR 36 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 1d7yA1 VAL 37 H -0.27 0.66 0.33 -0.55 8.24 8.41 1d7yA1 VAL 37 HA -0.12 0.25 1.07 -0.75 4.13 4.57 1d7yA1 VAL 37 HB -0.43 -0.05 0.06 -0.04 2.12 1.66 1d7yA1 VAL 37 HG13 0.16 -0.01 -0.26 -0.04 0.97 0.81 1d7yA1 VAL 37 HG23 -0.66 0.01 -0.20 -0.04 0.95 0.06 1d7yA1 VAL 38 H -0.02 0.73 0.34 -0.55 8.24 8.74 1d7yA1 VAL 38 HA 0.05 0.24 0.94 -0.75 4.13 4.61 1d7yA1 VAL 38 HB -0.01 -0.11 0.18 -0.04 2.12 2.14 1d7yA1 VAL 38 HG13 0.02 0.00 -0.26 -0.04 0.97 0.70 1d7yA1 VAL 38 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.75 1d7yA1 GLY 39 H 0.08 0.82 0.29 -0.55 8.43 9.07 1d7yA1 GLY 39 HA2 0.05 -0.07 1.02 -0.51 4.01 4.50 1d7yA1 GLY 39 HA3 0.09 0.04 0.34 -0.51 4.01 3.97 1d7yA1 ASP 40 H 0.03 0.05 0.19 -0.55 8.40 8.12 1d7yA1 ASP 40 HA 0.03 0.20 0.18 -0.75 4.63 4.28 1d7yA1 ASP 40 HB2 0.02 0.04 -0.05 -0.04 2.71 2.68 1d7yA1 ASP 40 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 1d7yA1 GLU 41 H 0.04 -0.01 -0.14 -0.55 8.60 7.95 1d7yA1 GLU 41 HA 0.05 0.13 0.56 -0.75 4.29 4.28 1d7yA1 GLU 41 HB2 0.07 -0.00 0.10 -0.04 2.09 2.22 1d7yA1 GLU 41 HB3 0.11 0.03 -0.06 -0.04 1.99 2.04 1d7yA1 GLU 41 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 1d7yA1 GLU 41 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 1d7yA1 ALA 42 H 0.04 0.19 0.11 -0.55 8.40 8.19 1d7yA1 ALA 42 HA 0.04 0.09 0.52 -0.75 4.34 4.24 1d7yA1 ALA 42 HB3 0.02 0.03 0.15 -0.04 1.41 1.58 1d7yA1 GLU 43 H 0.06 0.52 -0.28 -0.55 8.60 8.35 1d7yA1 GLU 43 HA 0.02 0.15 0.68 -0.75 4.29 4.39 1d7yA1 GLU 43 HB2 0.20 -0.11 -0.17 -0.04 2.09 1.97 1d7yA1 GLU 43 HB3 0.10 0.14 -0.12 -0.04 1.99 2.07 1d7yA1 GLU 43 HG2 0.02 0.05 -0.60 -0.04 2.34 1.77 1d7yA1 GLU 43 HG3 -0.01 -0.16 -0.13 -0.04 2.34 1.99 1d7yA1 ARG 44 H 0.01 0.12 0.08 -0.55 8.46 8.11 1d7yA1 ARG 44 HA -0.10 0.10 0.47 -0.75 4.34 4.05 1d7yA1 ARG 44 HB2 -0.03 -0.03 0.14 -0.04 1.90 1.94 1d7yA1 ARG 44 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1d7yA1 ARG 44 HG2 -0.09 0.04 0.01 -0.04 1.67 1.59 1d7yA1 ARG 44 HG3 -0.16 0.03 0.09 -0.04 1.67 1.59 1d7yA1 ARG 44 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.14 1d7yA1 ARG 44 HD3 -0.05 0.01 0.02 -0.04 3.22 3.15 1d7yA1 PRO 45 HA -0.09 -0.02 0.43 -0.51 4.44 4.25 1d7yA1 PRO 45 HB2 -0.24 -0.04 0.04 -0.04 2.28 2.00 1d7yA1 PRO 45 HB3 -0.16 0.08 0.07 -0.04 2.02 1.97 1d7yA1 PRO 45 HG2 -0.90 0.02 0.07 -0.04 2.03 1.19 1d7yA1 PRO 45 HG3 -0.23 0.07 0.15 -0.04 2.03 1.98 1d7yA1 PRO 45 HD2 -0.40 0.06 0.23 -0.04 3.68 3.53 1d7yA1 PRO 45 HD3 -0.21 0.20 0.30 -0.04 3.65 3.90 1d7yA1 TYR 46 H -0.38 0.12 0.23 -0.55 8.29 7.72 1d7yA1 TYR 46 HA -0.01 0.11 0.98 -0.75 4.56 4.89 1d7yA1 TYR 46 HB2 -0.02 0.07 -0.03 -0.04 3.06 3.03 1d7yA1 TYR 46 HB3 -0.04 0.14 -0.16 -0.04 2.98 2.88 1d7yA1 TYR 46 HD2 -0.05 0.28 -0.26 -0.04 7.15 7.07 1d7yA1 TYR 46 HE2 -0.06 0.00 -0.09 -0.04 6.85 6.67 1d7yA1 ASP 47 H 0.20 0.80 0.27 -0.55 8.40 9.12 1d7yA1 ASP 47 HA 0.10 -0.01 0.78 -0.75 4.63 4.75 1d7yA1 ASP 47 HB2 0.19 0.21 0.10 -0.04 2.71 3.18 1d7yA1 ASP 47 HB3 0.20 -0.04 0.02 -0.04 2.70 2.83 1d7yA1 ARG 48 H 0.12 0.06 0.22 -0.55 8.46 8.30 1d7yA1 ARG 48 HA 0.13 0.16 0.66 -0.75 4.34 4.53 1d7yA1 ARG 48 HB2 0.04 -0.05 0.15 -0.04 1.90 2.01 1d7yA1 ARG 48 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 1d7yA1 ARG 48 HG2 0.03 0.06 0.02 -0.04 1.67 1.74 1d7yA1 ARG 48 HG3 -0.10 -0.04 0.07 -0.04 1.67 1.56 1d7yA1 ARG 48 HD2 -0.03 -0.07 0.07 -0.04 3.22 3.14 1d7yA1 ARG 48 HD3 -0.01 0.21 0.11 -0.04 3.22 3.48 1d7yA1 PRO 49 HA -0.05 0.05 0.41 -0.51 4.44 4.34 1d7yA1 PRO 49 HB2 0.15 0.10 0.01 -0.04 2.28 2.50 1d7yA1 PRO 49 HB3 -0.07 0.03 0.08 -0.04 2.02 2.02 1d7yA1 PRO 49 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 1d7yA1 PRO 49 HG3 -0.04 -0.01 0.12 -0.04 2.03 2.06 1d7yA1 PRO 49 HD2 0.22 0.13 0.06 -0.04 3.68 4.05 1d7yA1 PRO 49 HD3 0.22 -0.04 0.24 -0.04 3.65 4.03 1d7yA1 PRO 50 HA 0.11 -0.00 0.47 -0.51 4.44 4.50 1d7yA1 PRO 50 HB2 0.13 0.10 -0.10 -0.04 2.28 2.36 1d7yA1 PRO 50 HB3 0.17 0.01 0.02 -0.04 2.02 2.17 1d7yA1 PRO 50 HG2 0.14 0.14 -0.01 -0.04 2.03 2.26 1d7yA1 PRO 50 HG3 0.13 0.04 -0.01 -0.04 2.03 2.14 1d7yA1 PRO 50 HD2 0.12 0.29 -0.59 -0.04 3.68 3.45 1d7yA1 PRO 50 HD3 0.13 0.03 -0.09 -0.04 3.65 3.68 1d7yA1 LEU 51 H 0.03 0.48 -0.36 -0.55 8.37 7.97 1d7yA1 LEU 51 HA -0.02 0.01 0.22 -0.75 4.35 3.80 1d7yA1 LEU 51 HB2 -0.01 0.10 -0.00 -0.04 1.64 1.69 1d7yA1 LEU 51 HB3 -0.07 -0.04 -0.10 -0.04 1.64 1.40 1d7yA1 LEU 51 HG -0.00 0.09 0.10 -0.04 1.64 1.79 1d7yA1 LEU 51 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.69 1d7yA1 LEU 51 HD23 -0.52 -0.02 -0.09 -0.04 0.89 0.21 1d7yA1 SER 52 H 0.02 0.25 -0.28 -0.55 8.46 7.90 1d7yA1 SER 52 HA 0.03 0.21 0.73 -0.75 4.49 4.71 1d7yA1 SER 52 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1d7yA1 SER 52 HB3 -0.01 -0.05 -0.02 -0.04 3.93 3.81 1d7yA1 LYS 53 H 0.06 0.29 -0.46 -0.55 8.42 7.76 1d7yA1 LYS 53 HA 0.04 0.28 0.88 -0.75 4.32 4.77 1d7yA1 LYS 53 HB2 0.08 -0.08 0.24 -0.04 1.87 2.07 1d7yA1 LYS 53 HB3 0.07 0.00 0.19 -0.04 1.79 2.02 1d7yA1 LYS 53 HG2 0.06 0.14 0.02 -0.04 1.46 1.63 1d7yA1 LYS 53 HG3 0.03 -0.06 -0.21 -0.04 1.46 1.18 1d7yA1 LYS 53 HD2 0.13 -0.00 -0.18 -0.04 1.69 1.60 1d7yA1 LYS 53 HD3 0.18 -0.01 -0.01 -0.04 1.68 1.81 1d7yA1 LYS 53 HE2 0.12 -0.04 -0.04 -0.04 2.99 2.98 1d7yA1 LYS 53 HE3 0.01 -0.20 0.06 -0.04 2.99 2.82 1d7yA1 ASP 54 H 0.06 0.10 0.16 -0.55 8.40 8.17 1d7yA1 ASP 54 HA -0.01 0.13 0.35 -0.75 4.63 4.35 1d7yA1 ASP 54 HB2 0.12 -0.04 0.12 -0.04 2.71 2.87 1d7yA1 ASP 54 HB3 0.14 0.02 -0.00 -0.04 2.70 2.82 1d7yA1 PHE 55 H 0.07 0.38 -0.24 -0.55 8.34 8.00 1d7yA1 PHE 55 HA -0.89 -0.07 0.29 -0.75 4.62 3.20 1d7yA1 PHE 55 HB2 -0.07 -0.09 -0.24 -0.04 3.15 2.71 1d7yA1 PHE 55 HB3 -0.09 0.16 -0.19 -0.04 3.06 2.90 1d7yA1 PHE 55 HD2 -0.01 0.10 -0.33 -0.04 7.28 7.00 1d7yA1 PHE 55 HE2 -0.03 -0.02 -0.41 -0.04 7.38 6.88 1d7yA1 PHE 55 HZ -0.05 0.05 -0.10 -0.04 7.32 7.17 1d7yA1 MET 56 H -0.00 0.38 -0.34 -0.55 8.47 7.97 1d7yA1 MET 56 HA -0.09 0.03 0.32 -0.75 4.52 4.03 1d7yA1 MET 56 HB2 -0.02 0.16 -0.03 -0.04 2.15 2.22 1d7yA1 MET 56 HB3 -0.03 0.05 -0.04 -0.04 2.03 1.97 1d7yA1 MET 56 HG2 0.07 0.10 -0.01 -0.04 2.63 2.75 1d7yA1 MET 56 HG3 0.02 -0.03 -0.04 -0.04 2.56 2.47 1d7yA1 MET 56 HE3 0.04 -0.02 -0.00 -0.04 2.10 2.08 1d7yA1 ALA 57 H -0.21 0.25 -0.59 -0.55 8.40 7.30 1d7yA1 ALA 57 HA -0.10 0.19 0.66 -0.75 4.34 4.34 1d7yA1 ALA 57 HB3 -0.05 0.00 0.08 -0.04 1.41 1.40 1d7yA1 HIS 58 H -0.43 0.30 0.15 -0.55 8.41 7.89 1d7yA1 HIS 58 HA -0.11 0.25 0.73 -0.75 4.63 4.74 1d7yA1 HIS 58 HB2 -0.07 -0.02 0.10 -0.04 3.26 3.24 1d7yA1 HIS 58 HB3 -0.05 0.02 0.05 -0.04 3.20 3.18 1d7yA1 HIS 58 HD2 0.00 0.02 -0.05 -0.04 6.97 6.89 1d7yA1 HIS 58 HE1 0.22 0.11 -0.14 -0.04 7.75 7.89 1d7yA1 GLY 59 H -0.76 0.62 -0.06 -0.55 8.43 7.69 1d7yA1 GLY 59 HA2 -1.56 0.04 0.24 -0.51 4.01 2.22 1d7yA1 GLY 59 HA3 -0.40 0.10 0.27 -0.51 4.01 3.47 1d7yA1 ASP 60 H 0.73 0.03 -0.64 -0.55 8.40 7.97 1d7yA1 ASP 60 HA 0.09 0.17 0.76 -0.75 4.63 4.90 1d7yA1 ASP 60 HB2 -0.01 0.23 -0.01 -0.04 2.71 2.88 1d7yA1 ASP 60 HB3 -0.21 -0.05 0.10 -0.04 2.70 2.50 1d7yA1 ALA 61 H 0.23 0.35 0.12 -0.55 8.40 8.55 1d7yA1 ALA 61 HA 0.24 0.06 0.31 -0.75 4.34 4.20 1d7yA1 ALA 61 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1d7yA1 GLU 62 H 0.06 0.13 -0.33 -0.55 8.60 7.92 1d7yA1 GLU 62 HA 0.03 0.10 0.46 -0.75 4.29 4.12 1d7yA1 GLU 62 HB2 0.00 0.04 -0.01 -0.04 2.09 2.08 1d7yA1 GLU 62 HB3 0.01 0.05 0.09 -0.04 1.99 2.09 1d7yA1 GLU 62 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 1d7yA1 GLU 62 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 1d7yA1 LYS 63 H 0.06 0.40 -0.43 -0.55 8.42 7.90 1d7yA1 LYS 63 HA 0.00 0.16 0.61 -0.75 4.32 4.33 1d7yA1 LYS 63 HB2 -0.07 0.16 0.05 -0.04 1.87 1.98 1d7yA1 LYS 63 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.74 1d7yA1 LYS 63 HG2 -0.11 0.03 -0.01 -0.04 1.46 1.32 1d7yA1 LYS 63 HG3 -0.15 -0.07 -0.05 -0.04 1.46 1.14 1d7yA1 LYS 63 HD2 -1.19 -0.02 -0.00 -0.04 1.69 0.43 1d7yA1 LYS 63 HD3 -0.35 -0.01 -0.00 -0.04 1.68 1.28 1d7yA1 LYS 63 HE2 -0.17 -0.00 -0.02 -0.04 2.99 2.75 1d7yA1 LYS 63 HE3 -0.31 0.02 -0.00 -0.04 2.99 2.65 1d7yA1 ILE 64 H 0.10 0.35 -0.35 -0.55 8.25 7.80 1d7yA1 ILE 64 HA 0.12 0.26 0.99 -0.75 4.18 4.79 1d7yA1 ILE 64 HB 0.15 -0.06 0.18 -0.04 1.89 2.11 1d7yA1 ILE 64 HG12 0.09 0.06 0.08 -0.04 1.49 1.69 1d7yA1 ILE 64 HG13 0.09 0.00 -0.15 -0.04 1.21 1.11 1d7yA1 ILE 64 HG23 0.24 -0.00 -0.21 -0.04 0.93 0.91 1d7yA1 ILE 64 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.64 1d7yA1 ARG 65 H 0.06 0.16 -0.11 -0.55 8.46 8.02 1d7yA1 ARG 65 HA 0.11 0.05 0.58 -0.75 4.34 4.32 1d7yA1 ARG 65 HB2 0.02 -0.01 0.00 -0.04 1.90 1.86 1d7yA1 ARG 65 HB3 0.00 0.12 0.07 -0.04 1.80 1.96 1d7yA1 ARG 65 HG2 0.04 0.02 0.13 -0.04 1.67 1.81 1d7yA1 ARG 65 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 1d7yA1 ARG 65 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1d7yA1 ARG 65 HD3 0.07 -0.02 -0.08 -0.04 3.22 3.15 1d7yA1 LEU 66 H 0.01 0.73 0.22 -0.55 8.37 8.78 1d7yA1 LEU 66 HA 0.05 0.10 0.60 -0.75 4.35 4.35 1d7yA1 LEU 66 HB2 -0.06 0.03 -0.18 -0.04 1.64 1.39 1d7yA1 LEU 66 HB3 -0.00 0.01 -0.14 -0.04 1.64 1.47 1d7yA1 LEU 66 HG 0.01 -0.10 -0.50 -0.04 1.64 1.02 1d7yA1 LEU 66 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 1d7yA1 LEU 66 HD23 0.13 0.01 -0.16 -0.04 0.89 0.83 1d7yA1 ASP 67 H 0.03 0.14 0.05 -0.55 8.40 8.08 1d7yA1 ASP 67 HA -0.01 0.10 0.58 -0.75 4.63 4.54 1d7yA1 ASP 67 HB2 0.03 0.08 0.07 -0.04 2.71 2.85 1d7yA1 ASP 67 HB3 0.04 0.01 0.18 -0.04 2.70 2.89 1d7yA1 CYS 68 H -0.07 0.30 0.16 -0.55 8.50 8.34 1d7yA1 CYS 68 HA 0.06 0.18 0.64 -0.75 4.58 4.70 1d7yA1 CYS 68 HB2 -0.25 0.02 0.06 -0.04 2.97 2.76 1d7yA1 CYS 68 HB3 -0.15 0.07 0.13 -0.04 2.97 2.98 1d7yA1 LYS 69 H 0.02 0.05 -0.29 -0.55 8.42 7.65 1d7yA1 LYS 69 HA 0.06 0.18 0.46 -0.75 4.32 4.27 1d7yA1 LYS 69 HB2 0.02 -0.05 0.01 -0.04 1.87 1.81 1d7yA1 LYS 69 HB3 0.03 0.07 -0.02 -0.04 1.79 1.83 1d7yA1 LYS 69 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1d7yA1 LYS 69 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1d7yA1 LYS 69 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1d7yA1 LYS 69 HD3 0.04 0.05 0.05 -0.04 1.68 1.77 1d7yA1 LYS 69 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.88 1d7yA1 LYS 69 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1d7yA1 ARG 70 H 0.06 0.12 -0.42 -0.55 8.46 7.66 1d7yA1 ARG 70 HA 0.04 0.13 0.46 -0.75 4.34 4.21 1d7yA1 ARG 70 HB2 0.04 0.04 -0.05 -0.04 1.90 1.89 1d7yA1 ARG 70 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 1d7yA1 ARG 70 HG2 0.04 -0.24 -0.07 -0.04 1.67 1.36 1d7yA1 ARG 70 HG3 0.05 0.15 0.01 -0.04 1.67 1.84 1d7yA1 ARG 70 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.13 1d7yA1 ARG 70 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1d7yA1 ALA 71 H 0.12 0.14 -0.78 -0.55 8.40 7.34 1d7yA1 ALA 71 HA 0.06 0.26 0.76 -0.75 4.34 4.66 1d7yA1 ALA 71 HB3 0.21 -0.01 -0.07 -0.04 1.41 1.50 1d7yA1 PRO 72 HA 0.07 -0.04 0.45 -0.51 4.44 4.41 1d7yA1 PRO 72 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 1d7yA1 PRO 72 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 1d7yA1 PRO 72 HG2 -0.00 0.07 -0.01 -0.04 2.03 2.05 1d7yA1 PRO 72 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 1d7yA1 PRO 72 HD2 0.02 0.24 -0.00 -0.04 3.68 3.89 1d7yA1 PRO 72 HD3 0.04 0.14 -0.41 -0.04 3.65 3.37 1d7yA1 GLU 73 H 0.05 0.05 0.15 -0.55 8.60 8.30 1d7yA1 GLU 73 HA 0.02 -0.05 0.33 -0.75 4.29 3.84 1d7yA1 GLU 73 HB2 -0.02 0.02 -0.35 -0.04 2.09 1.70 1d7yA1 GLU 73 HB3 -0.04 0.06 0.22 -0.04 1.99 2.19 1d7yA1 GLU 73 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1d7yA1 GLU 73 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1d7yA1 VAL 74 H 0.05 0.14 -0.05 -0.55 8.24 7.83 1d7yA1 VAL 74 HA -0.18 0.26 0.92 -0.75 4.13 4.38 1d7yA1 VAL 74 HB -0.15 0.00 0.02 -0.04 2.12 1.95 1d7yA1 VAL 74 HG13 -1.08 -0.04 -0.30 -0.04 0.97 -0.50 1d7yA1 VAL 74 HG23 -0.12 0.04 -0.28 -0.04 0.95 0.56 1d7yA1 GLU 75 H -0.20 0.54 0.29 -0.55 8.60 8.69 1d7yA1 GLU 75 HA 0.01 0.11 0.87 -0.75 4.29 4.52 1d7yA1 GLU 75 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 1d7yA1 GLU 75 HB3 -0.07 0.04 0.24 -0.04 1.99 2.16 1d7yA1 GLU 75 HG2 -0.01 -0.06 -0.13 -0.04 2.34 2.10 1d7yA1 GLU 75 HG3 0.04 0.03 -0.29 -0.04 2.34 2.07 1d7yA1 TRP 76 H 0.29 0.22 0.15 -0.55 7.97 8.07 1d7yA1 TRP 76 HA 0.01 0.16 0.88 -0.75 4.62 4.92 1d7yA1 TRP 76 HB2 0.02 -0.02 0.19 -0.04 3.23 3.38 1d7yA1 TRP 76 HB3 0.02 -0.03 -0.03 -0.04 3.23 3.15 1d7yA1 TRP 76 HD1 0.01 0.05 0.08 -0.04 7.22 7.32 1d7yA1 TRP 76 HE1 0.01 0.13 0.02 -0.04 10.20 10.31 1d7yA1 TRP 76 HE3 0.01 -0.03 -0.09 -0.04 7.59 7.44 1d7yA1 TRP 76 HZ2 0.01 0.10 -0.00 -0.04 7.44 7.51 1d7yA1 TRP 76 HZ3 0.00 -0.08 -0.11 -0.04 7.13 6.90 1d7yA1 TRP 76 HH2 0.01 -0.04 -0.09 -0.04 7.19 7.03 1d7yA1 LEU 77 H 0.10 0.81 0.29 -0.55 8.37 9.02 1d7yA1 LEU 77 HA 0.10 0.13 0.72 -0.75 4.35 4.54 1d7yA1 LEU 77 HB2 0.05 -0.03 0.25 -0.04 1.64 1.87 1d7yA1 LEU 77 HB3 0.05 -0.03 0.03 -0.04 1.64 1.66 1d7yA1 LEU 77 HG 0.02 0.06 -0.10 -0.04 1.64 1.58 1d7yA1 LEU 77 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1d7yA1 LEU 77 HD23 0.04 0.02 -0.11 -0.04 0.89 0.79 1d7yA1 LEU 78 H 0.11 0.27 0.10 -0.55 8.37 8.30 1d7yA1 LEU 78 HA 0.10 0.13 0.76 -0.75 4.35 4.58 1d7yA1 LEU 78 HB2 0.06 0.00 0.03 -0.04 1.64 1.70 1d7yA1 LEU 78 HB3 0.06 -0.01 0.09 -0.04 1.64 1.74 1d7yA1 LEU 78 HG 0.16 0.05 -0.15 -0.04 1.64 1.66 1d7yA1 LEU 78 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1d7yA1 LEU 78 HD23 0.10 0.03 -0.03 -0.04 0.89 0.95 1d7yA1 GLY 79 H 0.06 0.35 -0.20 -0.55 8.43 8.09 1d7yA1 GLY 79 HA2 0.04 0.07 0.03 -0.51 4.01 3.64 1d7yA1 GLY 79 HA3 0.04 0.04 0.40 -0.51 4.01 3.97 1d7yA1 VAL 80 H 0.05 0.46 -0.27 -0.55 8.24 7.92 1d7yA1 VAL 80 HA 0.03 0.17 0.86 -0.75 4.13 4.44 1d7yA1 VAL 80 HB 0.04 0.07 -0.13 -0.04 2.12 2.06 1d7yA1 VAL 80 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.73 1d7yA1 VAL 80 HG23 0.04 0.06 -0.29 -0.04 0.95 0.72 1d7yA1 THR 81 H 0.03 0.14 0.11 -0.55 8.28 8.01 1d7yA1 THR 81 HA 0.02 0.12 0.87 -0.75 4.39 4.65 1d7yA1 THR 81 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1d7yA1 THR 81 HG23 0.02 0.03 -0.23 -0.04 1.22 1.00 1d7yA1 ALA 82 H 0.02 0.12 0.08 -0.55 8.40 8.07 1d7yA1 ALA 82 HA 0.03 0.14 0.57 -0.75 4.34 4.34 1d7yA1 ALA 82 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1d7yA1 GLN 83 H 0.04 0.71 0.36 -0.55 8.47 9.04 1d7yA1 GLN 83 HA 0.03 0.07 0.62 -0.75 4.36 4.32 1d7yA1 GLN 83 HB2 0.03 0.08 -0.05 -0.04 2.15 2.18 1d7yA1 GLN 83 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 1d7yA1 GLN 83 HG2 0.02 -0.06 -0.15 -0.04 2.40 2.18 1d7yA1 GLN 83 HG3 0.03 0.01 -0.21 -0.04 2.39 2.18 1d7yA1 GLN 83 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1d7yA1 GLN 83 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.58 1d7yA1 SER 84 H 0.08 0.31 0.15 -0.55 8.46 8.45 1d7yA1 SER 84 HA 0.07 0.03 0.34 -0.75 4.49 4.17 1d7yA1 SER 84 HB2 -0.04 0.05 0.11 -0.04 3.95 4.03 1d7yA1 SER 84 HB3 0.00 0.23 -0.16 -0.04 3.93 3.97 1d7yA1 PHE 85 H -0.14 0.31 0.18 -0.55 8.34 8.14 1d7yA1 PHE 85 HA 0.05 0.18 0.89 -0.75 4.62 4.98 1d7yA1 PHE 85 HB2 0.07 0.17 0.03 -0.04 3.15 3.38 1d7yA1 PHE 85 HB3 -0.01 -0.08 -0.14 -0.04 3.06 2.79 1d7yA1 PHE 85 HD2 0.01 -0.05 -0.29 -0.04 7.28 6.91 1d7yA1 PHE 85 HE2 -0.04 -0.06 -0.26 -0.04 7.38 6.98 1d7yA1 PHE 85 HZ -0.04 -0.03 -0.11 -0.04 7.32 7.09 1d7yA1 ASP 86 H 0.28 0.69 0.21 -0.55 8.40 9.04 1d7yA1 ASP 86 HA 0.00 0.25 0.92 -0.75 4.63 5.05 1d7yA1 ASP 86 HB2 0.06 0.05 -0.04 -0.04 2.71 2.74 1d7yA1 ASP 86 HB3 0.09 -0.06 0.18 -0.04 2.70 2.87 1d7yA1 PRO 87 HA 0.15 0.13 0.39 -0.51 4.44 4.60 1d7yA1 PRO 87 HB2 0.07 0.08 0.00 -0.04 2.28 2.40 1d7yA1 PRO 87 HB3 0.24 0.03 0.05 -0.04 2.02 2.29 1d7yA1 PRO 87 HG2 0.01 0.01 0.09 -0.04 2.03 2.11 1d7yA1 PRO 87 HG3 -0.02 0.20 0.11 -0.04 2.03 2.29 1d7yA1 PRO 87 HD2 -0.05 0.07 0.29 -0.04 3.68 3.96 1d7yA1 PRO 87 HD3 -0.18 0.21 0.02 -0.04 3.65 3.65 1d7yA1 GLN 88 H 0.06 -0.00 -0.31 -0.55 8.47 7.67 1d7yA1 GLN 88 HA 0.11 0.17 0.53 -0.75 4.36 4.42 1d7yA1 GLN 88 HB2 0.04 -0.15 0.11 -0.04 2.15 2.12 1d7yA1 GLN 88 HB3 0.05 0.05 0.01 -0.04 2.02 2.08 1d7yA1 GLN 88 HG2 0.02 -0.04 0.05 -0.04 2.40 2.40 1d7yA1 GLN 88 HG3 0.02 0.01 0.03 -0.04 2.39 2.40 1d7yA1 GLN 88 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1d7yA1 GLN 88 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1d7yA1 ALA 89 H 0.06 -0.03 -0.03 -0.55 8.40 7.86 1d7yA1 ALA 89 HA 0.05 0.11 0.41 -0.75 4.34 4.16 1d7yA1 ALA 89 HB3 0.04 -0.02 0.04 -0.04 1.41 1.42 1d7yA1 HIS 90 H 0.05 0.19 -0.51 -0.55 8.41 7.59 1d7yA1 HIS 90 HA -0.63 0.01 0.24 -0.75 4.63 3.49 1d7yA1 HIS 90 HB2 -0.26 0.12 -0.14 -0.04 3.26 2.93 1d7yA1 HIS 90 HB3 -0.71 0.13 0.33 -0.04 3.20 2.90 1d7yA1 HIS 90 HD2 -0.27 0.13 0.01 -0.04 6.97 6.79 1d7yA1 HIS 90 HE1 0.00 -0.08 0.08 -0.04 7.75 7.71 1d7yA1 THR 91 H 0.14 0.18 0.06 -0.55 8.28 8.12 1d7yA1 THR 91 HA 0.15 0.37 0.94 -0.75 4.39 5.09 1d7yA1 THR 91 HB 0.08 -0.03 -0.08 -0.04 4.32 4.25 1d7yA1 THR 91 HG23 0.03 0.05 -0.35 -0.04 1.22 0.90 1d7yA1 VAL 92 H 0.15 0.60 0.30 -0.55 8.24 8.74 1d7yA1 VAL 92 HA 0.18 0.18 1.05 -0.75 4.13 4.79 1d7yA1 VAL 92 HB 0.07 -0.06 0.04 -0.04 2.12 2.14 1d7yA1 VAL 92 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.83 1d7yA1 VAL 92 HG23 0.06 0.03 -0.26 -0.04 0.95 0.74 1d7yA1 ALA 93 H 0.10 0.65 0.28 -0.55 8.40 8.88 1d7yA1 ALA 93 HA 0.05 0.22 0.90 -0.75 4.34 4.75 1d7yA1 ALA 93 HB3 0.04 -0.00 0.02 -0.04 1.41 1.43 1d7yA1 LEU 94 H 0.04 0.76 0.27 -0.55 8.37 8.89 1d7yA1 LEU 94 HA 0.03 0.18 0.91 -0.75 4.35 4.72 1d7yA1 LEU 94 HB2 0.03 -0.08 -0.01 -0.04 1.64 1.54 1d7yA1 LEU 94 HB3 0.03 -0.09 0.01 -0.04 1.64 1.55 1d7yA1 LEU 94 HG 0.04 0.12 -0.27 -0.04 1.64 1.48 1d7yA1 LEU 94 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.73 1d7yA1 LEU 94 HD23 0.03 -0.00 -0.33 -0.04 0.89 0.55 1d7yA1 SER 95 H 0.03 0.36 0.27 -0.55 8.46 8.58 1d7yA1 SER 95 HA 0.02 0.14 0.46 -0.75 4.49 4.36 1d7yA1 SER 95 HB2 0.02 0.06 0.14 -0.04 3.95 4.13 1d7yA1 SER 95 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 1d7yA1 ASP 96 H 0.02 0.01 -0.32 -0.55 8.40 7.57 1d7yA1 ASP 96 HA 0.02 0.25 0.79 -0.75 4.63 4.94 1d7yA1 ASP 96 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 1d7yA1 ASP 96 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1d7yA1 GLY 97 H 0.02 0.34 -0.40 -0.55 8.43 7.85 1d7yA1 GLY 97 HA2 0.02 0.04 0.29 -0.51 4.01 3.84 1d7yA1 GLY 97 HA3 0.02 0.15 0.62 -0.51 4.01 4.29 1d7yA1 ARG 98 H 0.02 -0.09 -0.40 -0.55 8.46 7.45 1d7yA1 ARG 98 HA 0.02 0.18 0.58 -0.75 4.34 4.37 1d7yA1 ARG 98 HB2 0.03 -0.11 -0.07 -0.04 1.90 1.70 1d7yA1 ARG 98 HB3 0.02 0.08 0.04 -0.04 1.80 1.91 1d7yA1 ARG 98 HG2 0.02 0.01 -0.16 -0.04 1.67 1.50 1d7yA1 ARG 98 HG3 0.02 -0.00 -0.06 -0.04 1.67 1.59 1d7yA1 ARG 98 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1d7yA1 ARG 98 HD3 0.02 0.04 -0.05 -0.04 3.22 3.19 1d7yA1 THR 99 H 0.03 0.28 0.21 -0.55 8.28 8.24 1d7yA1 THR 99 HA 0.05 0.27 1.01 -0.75 4.39 4.95 1d7yA1 THR 99 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 1d7yA1 THR 99 HG23 0.05 0.00 -0.22 -0.04 1.22 1.01 1d7yA1 LEU 100 H 0.07 0.59 0.32 -0.55 8.37 8.80 1d7yA1 LEU 100 HA 0.05 0.25 1.06 -0.75 4.35 4.96 1d7yA1 LEU 100 HB2 0.06 -0.11 0.07 -0.04 1.64 1.63 1d7yA1 LEU 100 HB3 0.06 0.19 -0.03 -0.04 1.64 1.81 1d7yA1 LEU 100 HG 0.03 -0.11 -0.26 -0.04 1.64 1.27 1d7yA1 LEU 100 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.76 1d7yA1 LEU 100 HD23 0.02 0.05 -0.08 -0.04 0.89 0.84 1d7yA1 PRO 101 HA 0.05 0.28 0.84 -0.51 4.44 5.10 1d7yA1 PRO 101 HB2 0.01 0.11 0.06 -0.04 2.28 2.42 1d7yA1 PRO 101 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1d7yA1 PRO 101 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 1d7yA1 PRO 101 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 1d7yA1 PRO 101 HD2 0.04 0.04 0.25 -0.04 3.68 3.97 1d7yA1 PRO 101 HD3 0.03 0.15 0.17 -0.04 3.65 3.96 1d7yA1 TYR 102 H -0.13 0.67 0.28 -0.55 8.29 8.56 1d7yA1 TYR 102 HA 0.03 0.13 0.61 -0.75 4.56 4.58 1d7yA1 TYR 102 HB2 0.00 0.05 -0.11 -0.04 3.06 2.96 1d7yA1 TYR 102 HB3 -0.00 -0.06 -0.40 -0.04 2.98 2.48 1d7yA1 TYR 102 HD2 0.03 -0.01 -0.75 -0.04 7.15 6.37 1d7yA1 TYR 102 HE2 -0.07 0.06 -0.25 -0.04 6.85 6.54 1d7yA1 GLY 103 H 0.19 0.71 0.17 -0.55 8.43 8.96 1d7yA1 GLY 103 HA2 0.10 0.11 0.75 -0.51 4.01 4.46 1d7yA1 GLY 103 HA3 0.10 0.06 -0.22 -0.51 4.01 3.43 1d7yA1 THR 104 H 0.17 0.26 0.24 -0.55 8.28 8.40 1d7yA1 THR 104 HA 0.20 0.30 0.96 -0.75 4.39 5.09 1d7yA1 THR 104 HB -0.02 -0.11 0.15 -0.04 4.32 4.30 1d7yA1 THR 104 HG23 -0.06 -0.02 -0.16 -0.04 1.22 0.94 1d7yA1 LEU 105 H -0.05 0.79 0.34 -0.55 8.37 8.91 1d7yA1 LEU 105 HA -0.36 0.23 1.09 -0.75 4.35 4.57 1d7yA1 LEU 105 HB2 -1.90 0.02 -0.09 -0.04 1.64 -0.37 1d7yA1 LEU 105 HB3 -0.70 0.03 0.13 -0.04 1.64 1.06 1d7yA1 LEU 105 HG -0.61 -0.07 -0.33 -0.04 1.64 0.59 1d7yA1 LEU 105 HD13 -0.50 0.05 -0.08 -0.04 0.93 0.36 1d7yA1 LEU 105 HD23 -1.31 -0.02 -0.17 -0.04 0.89 -0.65 1d7yA1 VAL 106 H -0.26 0.70 0.42 -0.55 8.24 8.55 1d7yA1 VAL 106 HA -0.20 0.24 0.98 -0.75 4.13 4.40 1d7yA1 VAL 106 HB -0.35 -0.09 0.10 -0.04 2.12 1.74 1d7yA1 VAL 106 HG13 -0.65 -0.02 -0.30 -0.04 0.97 -0.04 1d7yA1 VAL 106 HG23 -0.43 0.04 -0.27 -0.04 0.95 0.26 1d7yA1 LEU 107 H -0.18 0.85 0.34 -0.55 8.37 8.83 1d7yA1 LEU 107 HA -0.17 0.08 0.99 -0.75 4.35 4.50 1d7yA1 LEU 107 HB2 -0.11 0.03 0.28 -0.04 1.64 1.81 1d7yA1 LEU 107 HB3 -0.09 -0.12 0.11 -0.04 1.64 1.50 1d7yA1 LEU 107 HG -0.29 0.10 -0.12 -0.04 1.64 1.29 1d7yA1 LEU 107 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 1d7yA1 LEU 107 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 1d7yA1 ALA 108 H -0.11 0.79 0.27 -0.55 8.40 8.80 1d7yA1 ALA 108 HA -0.10 0.24 0.87 -0.75 4.34 4.60 1d7yA1 ALA 108 HB3 -0.11 -0.00 -0.01 -0.04 1.41 1.25 1d7yA1 THR 109 H -0.07 0.20 -0.02 -0.55 8.28 7.84 1d7yA1 THR 109 HA -0.04 0.07 0.64 -0.75 4.39 4.31 1d7yA1 THR 109 HB -0.02 -0.01 0.18 -0.04 4.32 4.43 1d7yA1 THR 109 HG23 -0.03 -0.01 -0.00 -0.04 1.22 1.13 1d7yA1 GLY 110 H -0.06 0.03 -0.23 -0.55 8.43 7.62 1d7yA1 GLY 110 HA2 -0.06 -0.17 0.30 -0.51 4.01 3.57 1d7yA1 GLY 110 HA3 -0.05 0.06 0.38 -0.51 4.01 3.89 1d7yA1 ALA 111 H -0.04 0.20 0.22 -0.55 8.40 8.23 1d7yA1 ALA 111 HA -0.03 0.14 0.83 -0.75 4.34 4.52 1d7yA1 ALA 111 HB3 -0.04 0.01 -0.28 -0.04 1.41 1.05 1d7yA1 ALA 112 H -0.03 0.64 0.26 -0.55 8.40 8.73 1d7yA1 ALA 112 HA -0.02 0.15 0.91 -0.75 4.34 4.63 1d7yA1 ALA 112 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1d7yA1 PRO 113 HA -0.02 0.09 0.54 -0.51 4.44 4.55 1d7yA1 PRO 113 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 1d7yA1 PRO 113 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1d7yA1 PRO 113 HG2 0.00 -0.06 -0.09 -0.04 2.03 1.84 1d7yA1 PRO 113 HG3 -0.01 0.08 -0.07 -0.04 2.03 1.99 1d7yA1 PRO 113 HD2 -0.00 0.12 0.15 -0.04 3.68 3.91 1d7yA1 PRO 113 HD3 -0.01 0.12 0.21 -0.04 3.65 3.92 1d7yA1 ARG 114 H -0.02 0.63 0.34 -0.55 8.46 8.86 1d7yA1 ARG 114 HA -0.01 0.03 0.51 -0.75 4.34 4.11 1d7yA1 ARG 114 HB2 -0.02 -0.05 -0.15 -0.04 1.90 1.64 1d7yA1 ARG 114 HB3 -0.01 -0.03 -0.09 -0.04 1.80 1.62 1d7yA1 ARG 114 HG2 -0.01 0.20 -0.09 -0.04 1.67 1.73 1d7yA1 ARG 114 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1d7yA1 ARG 114 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 1d7yA1 ARG 114 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1d7yA1 ALA 115 H -0.01 0.10 0.13 -0.55 8.40 8.07 1d7yA1 ALA 115 HA -0.01 0.14 0.65 -0.75 4.34 4.37 1d7yA1 ALA 115 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 1d7yA1 LEU 116 H -0.01 0.20 0.02 -0.55 8.37 8.03 1d7yA1 LEU 116 HA -0.01 0.23 0.79 -0.75 4.35 4.61 1d7yA1 LEU 116 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.59 1d7yA1 LEU 116 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 1d7yA1 LEU 116 HG -0.01 -0.09 -0.11 -0.04 1.64 1.39 1d7yA1 LEU 116 HD13 -0.01 0.03 0.02 -0.04 0.93 0.92 1d7yA1 LEU 116 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1d7yA1 PRO 117 HA -0.01 0.07 0.38 -0.51 4.44 4.37 1d7yA1 PRO 117 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.29 1d7yA1 PRO 117 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1d7yA1 PRO 117 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1d7yA1 PRO 117 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1d7yA1 PRO 117 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 1d7yA1 PRO 117 HD3 -0.01 0.23 0.00 -0.04 3.65 3.84 1d7yA1 THR 118 H -0.01 0.11 -0.27 -0.55 8.28 7.56 1d7yA1 THR 118 HA -0.01 0.14 0.29 -0.75 4.39 4.06 1d7yA1 THR 118 HB -0.01 -0.04 -0.53 -0.04 4.32 3.71 1d7yA1 THR 118 HG23 -0.01 0.05 0.01 -0.04 1.22 1.24 1d7yA1 LEU 119 H -0.01 0.36 -0.60 -0.55 8.37 7.57 1d7yA1 LEU 119 HA -0.02 0.17 0.64 -0.75 4.35 4.39 1d7yA1 LEU 119 HB2 -0.02 0.07 0.01 -0.04 1.64 1.66 1d7yA1 LEU 119 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 1d7yA1 LEU 119 HG -0.02 -0.08 -0.24 -0.04 1.64 1.27 1d7yA1 LEU 119 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1d7yA1 LEU 119 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.68 1d7yA1 GLN 120 H -0.01 0.53 -0.33 -0.55 8.47 8.11 1d7yA1 GLN 120 HA -0.02 -0.04 0.49 -0.75 4.36 4.05 1d7yA1 GLN 120 HB2 -0.01 0.20 0.23 -0.04 2.15 2.53 1d7yA1 GLN 120 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1d7yA1 GLN 120 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 1d7yA1 GLN 120 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1d7yA1 GLN 120 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.84 1d7yA1 GLN 120 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1d7yA1 GLY 121 H -0.02 0.12 0.27 -0.55 8.43 8.25 1d7yA1 GLY 121 HA2 -0.02 0.00 0.28 -0.51 4.01 3.77 1d7yA1 GLY 121 HA3 -0.01 0.16 0.74 -0.51 4.01 4.39 1d7yA1 ALA 122 H -0.03 0.23 0.09 -0.55 8.40 8.14 1d7yA1 ALA 122 HA -0.02 0.01 0.45 -0.75 4.34 4.03 1d7yA1 ALA 122 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 1d7yA1 THR 123 H -0.02 -0.00 0.12 -0.55 8.28 7.83 1d7yA1 THR 123 HA -0.02 0.16 0.44 -0.75 4.39 4.23 1d7yA1 THR 123 HB -0.01 0.06 0.13 -0.04 4.32 4.46 1d7yA1 THR 123 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.25 1d7yA1 MET 124 H -0.03 -0.06 -0.37 -0.55 8.47 7.46 1d7yA1 MET 124 HA -0.02 0.26 0.89 -0.75 4.52 4.90 1d7yA1 MET 124 HB2 -0.01 0.27 0.06 -0.04 2.15 2.43 1d7yA1 MET 124 HB3 -0.01 -0.11 -0.04 -0.04 2.03 1.82 1d7yA1 MET 124 HG2 -0.04 0.07 -0.52 -0.04 2.63 2.10 1d7yA1 MET 124 HG3 -0.02 0.09 -0.32 -0.04 2.56 2.28 1d7yA1 MET 124 HE3 -0.01 0.02 -0.27 -0.04 2.10 1.80 1d7yA1 PRO 125 HA -0.16 0.02 0.50 -0.51 4.44 4.28 1d7yA1 PRO 125 HB2 0.02 -0.03 0.12 -0.04 2.28 2.35 1d7yA1 PRO 125 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.03 1d7yA1 PRO 125 HG2 0.05 0.10 0.17 -0.04 2.03 2.31 1d7yA1 PRO 125 HG3 0.02 0.01 0.12 -0.04 2.03 2.13 1d7yA1 PRO 125 HD2 -0.00 0.50 0.37 -0.04 3.68 4.50 1d7yA1 PRO 125 HD3 -0.01 0.11 0.30 -0.04 3.65 4.01 1d7yA1 VAL 126 H -0.29 0.20 0.22 -0.55 8.24 7.83 1d7yA1 VAL 126 HA -0.16 0.28 1.06 -0.75 4.13 4.56 1d7yA1 VAL 126 HB -0.11 -0.03 0.19 -0.04 2.12 2.14 1d7yA1 VAL 126 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.72 1d7yA1 VAL 126 HG23 -0.07 0.07 -0.11 -0.04 0.95 0.80 1d7yA1 HIS 127 H -0.04 0.72 0.38 -0.55 8.41 8.93 1d7yA1 HIS 127 HA -0.00 0.18 1.08 -0.75 4.63 5.13 1d7yA1 HIS 127 HB2 -0.00 -0.01 -0.03 -0.04 3.26 3.18 1d7yA1 HIS 127 HB3 -0.00 -0.01 0.15 -0.04 3.20 3.30 1d7yA1 HIS 127 HD2 -0.00 0.06 -0.15 -0.04 6.97 6.84 1d7yA1 HIS 127 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 1d7yA1 THR 128 H 0.10 0.18 0.26 -0.55 8.28 8.27 1d7yA1 THR 128 HA 0.03 0.31 0.86 -0.75 4.39 4.84 1d7yA1 THR 128 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 1d7yA1 THR 128 HG23 0.01 0.08 -0.08 -0.04 1.22 1.18 1d7yA1 LEU 129 H 0.01 0.26 0.08 -0.55 8.37 8.16 1d7yA1 LEU 129 HA 0.00 0.12 0.99 -0.75 4.35 4.71 1d7yA1 LEU 129 HB2 0.00 0.10 -0.20 -0.04 1.64 1.50 1d7yA1 LEU 129 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.63 1d7yA1 LEU 129 HG -0.01 -0.05 -0.31 -0.04 1.64 1.23 1d7yA1 LEU 129 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1d7yA1 LEU 129 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.70 1d7yA1 ARG 130 H 0.00 -0.02 0.11 -0.55 8.46 8.01 1d7yA1 ARG 130 HA -0.00 0.19 0.84 -0.75 4.34 4.61 1d7yA1 ARG 130 HB2 -0.00 0.04 -0.12 -0.04 1.90 1.77 1d7yA1 ARG 130 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1d7yA1 ARG 130 HG2 -0.01 0.07 0.08 -0.04 1.67 1.77 1d7yA1 ARG 130 HG3 0.00 -0.05 -0.11 -0.04 1.67 1.47 1d7yA1 ARG 130 HD2 -0.02 0.01 0.14 -0.04 3.22 3.32 1d7yA1 ARG 130 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1d7yA1 THR 131 H 0.02 -0.00 0.20 -0.55 8.28 7.94 1d7yA1 THR 131 HA 0.14 0.34 0.95 -0.75 4.39 5.07 1d7yA1 THR 131 HB 0.09 -0.03 0.18 -0.04 4.32 4.52 1d7yA1 THR 131 HG23 0.05 0.04 -0.02 -0.04 1.22 1.25 1d7yA1 LEU 132 H -0.00 0.21 0.15 -0.55 8.37 8.18 1d7yA1 LEU 132 HA -0.40 0.14 0.40 -0.75 4.35 3.73 1d7yA1 LEU 132 HB2 -1.19 0.04 0.10 -0.04 1.64 0.55 1d7yA1 LEU 132 HB3 -0.38 -0.03 0.08 -0.04 1.64 1.27 1d7yA1 LEU 132 HG -0.28 0.04 -0.11 -0.04 1.64 1.26 1d7yA1 LEU 132 HD13 -0.67 0.00 -0.01 -0.04 0.93 0.21 1d7yA1 LEU 132 HD23 -0.60 0.01 -0.03 -0.04 0.89 0.23 1d7yA1 GLU 133 H -0.06 0.03 -0.14 -0.55 8.60 7.88 1d7yA1 GLU 133 HA -0.04 0.16 0.40 -0.75 4.29 4.05 1d7yA1 GLU 133 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1d7yA1 GLU 133 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1d7yA1 GLU 133 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.29 1d7yA1 GLU 133 HG3 -0.01 0.05 0.03 -0.04 2.34 2.38 1d7yA1 ASP 134 H -0.02 -0.07 -0.24 -0.55 8.40 7.52 1d7yA1 ASP 134 HA -0.03 0.11 0.42 -0.75 4.63 4.38 1d7yA1 ASP 134 HB2 -0.01 0.03 0.20 -0.04 2.71 2.88 1d7yA1 ASP 134 HB3 -0.01 0.31 0.21 -0.04 2.70 3.17 1d7yA1 ALA 135 H -0.06 0.41 -0.22 -0.55 8.40 7.98 1d7yA1 ALA 135 HA 0.00 0.04 0.32 -0.75 4.34 3.95 1d7yA1 ALA 135 HB3 -0.10 0.03 0.04 -0.04 1.41 1.34 1d7yA1 ARG 136 H 0.00 0.44 -0.16 -0.55 8.46 8.19 1d7yA1 ARG 136 HA 0.14 0.08 0.41 -0.75 4.34 4.21 1d7yA1 ARG 136 HB2 0.01 0.02 0.17 -0.04 1.90 2.07 1d7yA1 ARG 136 HB3 0.03 0.02 -0.00 -0.04 1.80 1.80 1d7yA1 ARG 136 HG2 0.16 0.06 0.03 -0.04 1.67 1.87 1d7yA1 ARG 136 HG3 0.22 -0.03 0.02 -0.04 1.67 1.84 1d7yA1 ARG 136 HD2 -0.01 -0.08 -0.10 -0.04 3.22 2.98 1d7yA1 ARG 136 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1d7yA1 ARG 137 H -0.05 0.42 -0.13 -0.55 8.46 8.15 1d7yA1 ARG 137 HA -0.07 0.05 0.40 -0.75 4.34 3.97 1d7yA1 ARG 137 HB2 -0.14 0.08 0.21 -0.04 1.90 2.00 1d7yA1 ARG 137 HB3 -0.39 -0.01 -0.06 -0.04 1.80 1.30 1d7yA1 ARG 137 HG2 -0.00 0.01 0.02 -0.04 1.67 1.66 1d7yA1 ARG 137 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.62 1d7yA1 ARG 137 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.15 1d7yA1 ARG 137 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.22 1d7yA1 ILE 138 H -0.16 0.55 -0.09 -0.55 8.25 8.00 1d7yA1 ILE 138 HA -0.22 0.03 0.38 -0.75 4.18 3.61 1d7yA1 ILE 138 HB -0.05 0.05 0.07 -0.04 1.89 1.92 1d7yA1 ILE 138 HG12 -0.11 -0.02 -0.09 -0.04 1.49 1.23 1d7yA1 ILE 138 HG13 -0.26 0.07 0.01 -0.04 1.21 1.00 1d7yA1 ILE 138 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.65 1d7yA1 ILE 138 HD13 -0.00 -0.04 -0.25 -0.04 0.88 0.55 1d7yA1 GLN 139 H -0.02 0.62 -0.11 -0.55 8.47 8.42 1d7yA1 GLN 139 HA -0.03 0.02 0.35 -0.75 4.36 3.95 1d7yA1 GLN 139 HB2 0.01 -0.07 0.10 -0.04 2.15 2.14 1d7yA1 GLN 139 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 1d7yA1 GLN 139 HG2 -0.06 0.01 -0.34 -0.04 2.40 1.97 1d7yA1 GLN 139 HG3 -0.09 0.13 0.07 -0.04 2.39 2.47 1d7yA1 GLN 139 HE21 -0.24 -0.10 -0.01 -0.04 6.97 6.59 1d7yA1 GLN 139 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 1d7yA1 ALA 140 H -0.04 0.33 -0.45 -0.55 8.40 7.69 1d7yA1 ALA 140 HA -0.03 0.05 0.41 -0.75 4.34 4.01 1d7yA1 ALA 140 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1d7yA1 GLY 141 H -0.04 0.37 -0.30 -0.55 8.43 7.92 1d7yA1 GLY 141 HA2 -0.00 0.07 0.58 -0.51 4.01 4.14 1d7yA1 GLY 141 HA3 0.01 -0.05 0.29 -0.51 4.01 3.75 1d7yA1 LEU 142 H -0.02 0.36 -0.44 -0.55 8.37 7.72 1d7yA1 LEU 142 HA -0.02 0.02 0.45 -0.75 4.35 4.04 1d7yA1 LEU 142 HB2 -0.03 0.19 0.19 -0.04 1.64 1.95 1d7yA1 LEU 142 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 1d7yA1 LEU 142 HG -0.02 0.12 -0.10 -0.04 1.64 1.60 1d7yA1 LEU 142 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.78 1d7yA1 LEU 142 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 1d7yA1 ARG 143 H -0.02 0.43 -0.08 -0.55 8.46 8.24 1d7yA1 ARG 143 HA -0.03 0.16 0.68 -0.75 4.34 4.40 1d7yA1 ARG 143 HB2 -0.02 -0.07 0.01 -0.04 1.90 1.78 1d7yA1 ARG 143 HB3 -0.02 0.00 0.07 -0.04 1.80 1.81 1d7yA1 ARG 143 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 1d7yA1 ARG 143 HG3 -0.02 0.01 -0.21 -0.04 1.67 1.42 1d7yA1 ARG 143 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1d7yA1 ARG 143 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1d7yA1 PRO 144 HA -0.10 0.18 0.27 -0.51 4.44 4.28 1d7yA1 PRO 144 HB2 -0.05 -0.09 0.07 -0.04 2.28 2.17 1d7yA1 PRO 144 HB3 -0.06 0.05 0.18 -0.04 2.02 2.16 1d7yA1 PRO 144 HG2 -0.03 -0.08 0.12 -0.04 2.03 2.00 1d7yA1 PRO 144 HG3 -0.04 0.23 0.16 -0.04 2.03 2.35 1d7yA1 PRO 144 HD2 -0.03 -0.00 0.22 -0.04 3.68 3.82 1d7yA1 PRO 144 HD3 -0.03 0.18 0.30 -0.04 3.65 4.05 1d7yA1 GLN 145 H -0.26 0.75 0.40 -0.55 8.47 8.80 1d7yA1 GLN 145 HA -0.39 -0.01 0.44 -0.75 4.36 3.65 1d7yA1 GLN 145 HB2 -0.05 0.03 -0.50 -0.04 2.15 1.59 1d7yA1 GLN 145 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 1d7yA1 GLN 145 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 1d7yA1 GLN 145 HG3 0.11 -0.04 0.14 -0.04 2.39 2.56 1d7yA1 GLN 145 HE21 0.05 -0.01 0.02 -0.04 6.97 6.99 1d7yA1 GLN 145 HE22 0.05 -0.05 0.02 -0.04 7.69 7.67 1d7yA1 SER 146 H -0.10 0.40 -0.38 -0.55 8.46 7.82 1d7yA1 SER 146 HA 0.00 0.05 0.64 -0.75 4.49 4.43 1d7yA1 SER 146 HB2 -0.00 -0.12 0.13 -0.04 3.95 3.91 1d7yA1 SER 146 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 1d7yA1 ARG 147 H 0.03 0.08 0.22 -0.55 8.46 8.23 1d7yA1 ARG 147 HA 0.07 0.32 1.09 -0.75 4.34 5.07 1d7yA1 ARG 147 HB2 0.03 -0.18 0.24 -0.04 1.90 1.95 1d7yA1 ARG 147 HB3 0.04 0.09 0.08 -0.04 1.80 1.96 1d7yA1 ARG 147 HG2 0.14 0.05 -0.04 -0.04 1.67 1.77 1d7yA1 ARG 147 HG3 0.10 0.02 -0.05 -0.04 1.67 1.69 1d7yA1 ARG 147 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1d7yA1 ARG 147 HD3 0.02 0.03 0.04 -0.04 3.22 3.26 1d7yA1 LEU 148 H 0.03 0.91 0.36 -0.55 8.37 9.12 1d7yA1 LEU 148 HA 0.01 0.20 1.03 -0.75 4.35 4.84 1d7yA1 LEU 148 HB2 0.01 0.03 -0.09 -0.04 1.64 1.54 1d7yA1 LEU 148 HB3 0.01 0.05 0.03 -0.04 1.64 1.68 1d7yA1 LEU 148 HG 0.00 -0.06 -0.48 -0.04 1.64 1.06 1d7yA1 LEU 148 HD13 0.02 0.04 -0.17 -0.04 0.93 0.78 1d7yA1 LEU 148 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.65 1d7yA1 LEU 149 H 0.01 0.67 0.40 -0.55 8.37 8.90 1d7yA1 LEU 149 HA -0.01 0.26 1.06 -0.75 4.35 4.90 1d7yA1 LEU 149 HB2 -0.01 0.04 -0.09 -0.04 1.64 1.54 1d7yA1 LEU 149 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 1d7yA1 LEU 149 HG -0.02 -0.09 -0.47 -0.04 1.64 1.02 1d7yA1 LEU 149 HD13 -0.03 0.04 -0.16 -0.04 0.93 0.73 1d7yA1 LEU 149 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 1d7yA1 ILE 150 H -0.03 0.80 0.39 -0.55 8.25 8.86 1d7yA1 ILE 150 HA -0.02 0.23 1.13 -0.75 4.18 4.77 1d7yA1 ILE 150 HB -0.05 -0.03 0.13 -0.04 1.89 1.90 1d7yA1 ILE 150 HG12 -0.01 0.00 -0.11 -0.04 1.49 1.33 1d7yA1 ILE 150 HG13 -0.01 0.00 -0.35 -0.04 1.21 0.81 1d7yA1 ILE 150 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1d7yA1 ILE 150 HD13 -0.03 0.03 -0.15 -0.04 0.88 0.69 1d7yA1 VAL 151 H -0.02 0.62 0.30 -0.55 8.24 8.59 1d7yA1 VAL 151 HA -0.04 0.16 0.94 -0.75 4.13 4.43 1d7yA1 VAL 151 HB -0.02 -0.11 0.21 -0.04 2.12 2.16 1d7yA1 VAL 151 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1d7yA1 VAL 151 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.77 1d7yA1 GLY 152 H -0.05 0.66 0.21 -0.55 8.43 8.71 1d7yA1 GLY 152 HA2 -0.02 -0.12 0.48 -0.51 4.01 3.83 1d7yA1 GLY 152 HA3 -0.02 0.34 0.89 -0.51 4.01 4.71 1d7yA1 GLY 153 H -0.01 0.10 0.15 -0.55 8.43 8.12 1d7yA1 GLY 153 HA2 -0.05 0.26 0.56 -0.51 4.01 4.27 1d7yA1 GLY 153 HA3 0.00 0.02 0.35 -0.51 4.01 3.88 1d7yA1 GLY 154 H -0.02 0.26 -0.39 -0.55 8.43 7.74 1d7yA1 GLY 154 HA2 -0.00 0.05 0.64 -0.51 4.01 4.18 1d7yA1 GLY 154 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 1d7yA1 VAL 155 H -0.04 0.16 0.15 -0.55 8.24 7.95 1d7yA1 VAL 155 HA 0.01 0.13 0.28 -0.75 4.13 3.79 1d7yA1 VAL 155 HB -0.03 0.07 -0.01 -0.04 2.12 2.11 1d7yA1 VAL 155 HG13 0.07 0.02 -0.00 -0.04 0.97 1.01 1d7yA1 VAL 155 HG23 -0.15 0.00 0.07 -0.04 0.95 0.84 1d7yA1 ILE 156 H -0.06 0.06 -0.13 -0.55 8.25 7.56 1d7yA1 ILE 156 HA -0.04 0.13 0.42 -0.75 4.18 3.93 1d7yA1 ILE 156 HB -0.05 -0.05 0.06 -0.04 1.89 1.82 1d7yA1 ILE 156 HG12 -0.07 0.06 0.02 -0.04 1.49 1.46 1d7yA1 ILE 156 HG13 -0.10 -0.11 0.03 -0.04 1.21 1.00 1d7yA1 ILE 156 HG23 -0.03 0.05 -0.10 -0.04 0.93 0.80 1d7yA1 ILE 156 HD13 -0.08 0.02 0.02 -0.04 0.88 0.80 1d7yA1 GLY 157 H -0.04 0.05 -0.26 -0.55 8.43 7.63 1d7yA1 GLY 157 HA2 -0.03 0.09 0.42 -0.51 4.01 3.98 1d7yA1 GLY 157 HA3 -0.04 0.23 0.28 -0.51 4.01 3.97 1d7yA1 LEU 158 H -0.04 0.45 -0.20 -0.55 8.37 8.03 1d7yA1 LEU 158 HA -0.20 0.07 0.37 -0.75 4.35 3.84 1d7yA1 LEU 158 HB2 -0.00 0.04 0.01 -0.04 1.64 1.65 1d7yA1 LEU 158 HB3 -0.08 -0.00 -0.07 -0.04 1.64 1.45 1d7yA1 LEU 158 HG -0.06 0.07 -0.20 -0.04 1.64 1.41 1d7yA1 LEU 158 HD13 0.05 -0.04 -0.19 -0.04 0.93 0.71 1d7yA1 LEU 158 HD23 -0.27 0.00 -0.11 -0.04 0.89 0.48 1d7yA1 GLU 159 H -0.00 0.48 -0.16 -0.55 8.60 8.37 1d7yA1 GLU 159 HA 0.08 0.02 0.57 -0.75 4.29 4.20 1d7yA1 GLU 159 HB2 -0.00 -0.01 0.18 -0.04 2.09 2.22 1d7yA1 GLU 159 HB3 0.02 0.17 0.06 -0.04 1.99 2.20 1d7yA1 GLU 159 HG2 0.04 0.24 -0.06 -0.04 2.34 2.51 1d7yA1 GLU 159 HG3 0.01 0.05 -0.01 -0.04 2.34 2.36 1d7yA1 LEU 160 H -0.00 0.36 -0.25 -0.55 8.37 7.93 1d7yA1 LEU 160 HA 0.02 0.13 0.53 -0.75 4.35 4.27 1d7yA1 LEU 160 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 1d7yA1 LEU 160 HB3 -0.01 0.09 0.14 -0.04 1.64 1.82 1d7yA1 LEU 160 HG 0.00 0.01 -0.26 -0.04 1.64 1.36 1d7yA1 LEU 160 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1d7yA1 LEU 160 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 1d7yA1 ALA 161 H -0.01 0.39 -0.22 -0.55 8.40 8.01 1d7yA1 ALA 161 HA 0.01 0.04 0.34 -0.75 4.34 3.98 1d7yA1 ALA 161 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 1d7yA1 ALA 162 H 0.15 0.50 -0.17 -0.55 8.40 8.33 1d7yA1 ALA 162 HA 0.16 0.05 0.35 -0.75 4.34 4.15 1d7yA1 ALA 162 HB3 0.22 0.02 0.06 -0.04 1.41 1.67 1d7yA1 THR 163 H 0.06 0.50 -0.18 -0.55 8.28 8.11 1d7yA1 THR 163 HA 0.03 -0.03 0.38 -0.75 4.39 4.02 1d7yA1 THR 163 HB 0.02 0.04 0.20 -0.04 4.32 4.54 1d7yA1 THR 163 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.96 1d7yA1 ALA 164 H 0.02 0.66 -0.16 -0.55 8.40 8.37 1d7yA1 ALA 164 HA -0.01 0.06 0.35 -0.75 4.34 3.99 1d7yA1 ALA 164 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 1d7yA1 ARG 165 H 0.03 0.54 -0.17 -0.55 8.46 8.31 1d7yA1 ARG 165 HA 0.01 0.20 0.45 -0.75 4.34 4.24 1d7yA1 ARG 165 HB2 0.04 0.05 0.15 -0.04 1.90 2.09 1d7yA1 ARG 165 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 1d7yA1 ARG 165 HG2 0.04 -0.03 0.02 -0.04 1.67 1.65 1d7yA1 ARG 165 HG3 0.07 -0.12 -0.09 -0.04 1.67 1.48 1d7yA1 ARG 165 HD2 0.03 -0.13 -0.24 -0.04 3.22 2.85 1d7yA1 ARG 165 HD3 0.01 0.23 -0.10 -0.04 3.22 3.32 1d7yA1 THR 166 H 0.02 0.42 -0.27 -0.55 8.28 7.90 1d7yA1 THR 166 HA 0.00 0.01 0.45 -0.75 4.39 4.09 1d7yA1 THR 166 HB 0.01 0.22 0.17 -0.04 4.32 4.68 1d7yA1 THR 166 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.06 1d7yA1 ALA 167 H -0.01 0.33 -0.40 -0.55 8.40 7.78 1d7yA1 ALA 167 HA -0.02 0.06 0.61 -0.75 4.34 4.23 1d7yA1 ALA 167 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1d7yA1 GLY 168 H -0.03 0.42 -0.64 -0.55 8.43 7.64 1d7yA1 GLY 168 HA2 -0.05 0.06 0.31 -0.51 4.01 3.82 1d7yA1 GLY 168 HA3 -0.06 -0.03 0.47 -0.51 4.01 3.88 1d7yA1 VAL 169 H -0.06 0.47 -0.10 -0.55 8.24 8.01 1d7yA1 VAL 169 HA -0.20 0.06 0.76 -0.75 4.13 3.99 1d7yA1 VAL 169 HB -0.03 -0.09 -0.24 -0.04 2.12 1.71 1d7yA1 VAL 169 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.71 1d7yA1 VAL 169 HG23 -0.05 0.06 -0.33 -0.04 0.95 0.59 1d7yA1 HIS 170 H -0.18 0.64 0.25 -0.55 8.41 8.58 1d7yA1 HIS 170 HA -0.01 0.11 0.72 -0.75 4.63 4.70 1d7yA1 HIS 170 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.37 1d7yA1 HIS 170 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.16 1d7yA1 HIS 170 HD2 -0.01 0.06 -0.08 -0.04 6.97 6.89 1d7yA1 HIS 170 HE1 -0.01 -0.01 0.06 -0.04 7.75 7.74 1d7yA1 VAL 171 H 0.07 0.25 0.17 -0.55 8.24 8.18 1d7yA1 VAL 171 HA 0.02 0.35 1.14 -0.75 4.13 4.88 1d7yA1 VAL 171 HB 0.02 -0.05 0.02 -0.04 2.12 2.06 1d7yA1 VAL 171 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 1d7yA1 VAL 171 HG23 0.02 0.08 -0.27 -0.04 0.95 0.75 1d7yA1 SER 172 H -0.00 0.69 0.42 -0.55 8.46 9.02 1d7yA1 SER 172 HA -0.03 0.20 0.95 -0.75 4.49 4.85 1d7yA1 SER 172 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 1d7yA1 SER 172 HB3 -0.03 -0.01 0.00 -0.04 3.93 3.85 1d7yA1 LEU 173 H -0.09 0.77 0.21 -0.55 8.37 8.72 1d7yA1 LEU 173 HA -0.08 0.29 1.04 -0.75 4.35 4.84 1d7yA1 LEU 173 HB2 -0.10 0.01 -0.23 -0.04 1.64 1.28 1d7yA1 LEU 173 HB3 -0.16 -0.07 -0.04 -0.04 1.64 1.34 1d7yA1 LEU 173 HG -0.09 0.15 -0.15 -0.04 1.64 1.50 1d7yA1 LEU 173 HD13 -0.12 -0.00 -0.21 -0.04 0.93 0.55 1d7yA1 LEU 173 HD23 -0.17 -0.06 -0.46 -0.04 0.89 0.16 1d7yA1 VAL 174 H -0.08 0.59 0.30 -0.55 8.24 8.50 1d7yA1 VAL 174 HA -0.14 0.31 1.04 -0.75 4.13 4.59 1d7yA1 VAL 174 HB -0.05 -0.05 0.04 -0.04 2.12 2.01 1d7yA1 VAL 174 HG13 -0.04 -0.04 -0.35 -0.04 0.97 0.50 1d7yA1 VAL 174 HG23 -0.05 0.01 -0.23 -0.04 0.95 0.63 1d7yA1 GLU 175 H -0.14 0.81 0.35 -0.55 8.60 9.07 1d7yA1 GLU 175 HA -0.03 -0.03 0.97 -0.75 4.29 4.45 1d7yA1 GLU 175 HB2 -0.07 -0.08 -0.12 -0.04 2.09 1.78 1d7yA1 GLU 175 HB3 -0.15 0.14 0.02 -0.04 1.99 1.96 1d7yA1 GLU 175 HG2 0.16 0.11 -0.09 -0.04 2.34 2.47 1d7yA1 GLU 175 HG3 0.16 0.20 -0.13 -0.04 2.34 2.52 1d7yA1 THR 176 H 0.01 0.06 0.20 -0.55 8.28 8.01 1d7yA1 THR 176 HA 0.03 0.17 0.42 -0.75 4.39 4.25 1d7yA1 THR 176 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 1d7yA1 THR 176 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 1d7yA1 GLN 177 H 0.07 -0.07 -0.05 -0.55 8.47 7.87 1d7yA1 GLN 177 HA 0.06 0.22 0.60 -0.75 4.36 4.48 1d7yA1 GLN 177 HB2 0.09 0.02 0.11 -0.04 2.15 2.33 1d7yA1 GLN 177 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 1d7yA1 GLN 177 HG2 0.04 -0.10 0.04 -0.04 2.40 2.34 1d7yA1 GLN 177 HG3 0.04 0.01 0.02 -0.04 2.39 2.42 1d7yA1 GLN 177 HE21 0.03 0.10 -0.16 -0.04 6.97 6.90 1d7yA1 GLN 177 HE22 0.03 -0.21 -0.26 -0.04 7.69 7.20 1d7yA1 PRO 178 HA 0.05 0.11 0.49 -0.51 4.44 4.58 1d7yA1 PRO 178 HB2 -0.07 0.02 0.01 -0.04 2.28 2.20 1d7yA1 PRO 178 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 1d7yA1 PRO 178 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 1d7yA1 PRO 178 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1d7yA1 PRO 178 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 1d7yA1 PRO 178 HD3 0.04 0.13 0.25 -0.04 3.65 4.02 1d7yA1 ARG 179 H 0.07 0.07 -0.41 -0.55 8.46 7.64 1d7yA1 ARG 179 HA -0.30 0.18 0.63 -0.75 4.34 4.10 1d7yA1 ARG 179 HB2 -0.00 0.05 -0.05 -0.04 1.90 1.86 1d7yA1 ARG 179 HB3 -0.10 0.09 -0.16 -0.04 1.80 1.59 1d7yA1 ARG 179 HG2 -0.01 -0.03 -0.16 -0.04 1.67 1.42 1d7yA1 ARG 179 HG3 0.03 -0.11 -0.12 -0.04 1.67 1.44 1d7yA1 ARG 179 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.08 1d7yA1 ARG 179 HD3 0.02 0.01 -0.06 -0.04 3.22 3.16 1d7yA1 LEU 180 H 0.14 0.18 0.04 -0.55 8.37 8.19 1d7yA1 LEU 180 HA 0.17 0.04 0.56 -0.75 4.35 4.37 1d7yA1 LEU 180 HB2 0.16 0.04 0.03 -0.04 1.64 1.82 1d7yA1 LEU 180 HB3 0.11 0.05 0.07 -0.04 1.64 1.84 1d7yA1 LEU 180 HG 0.48 -0.00 -0.04 -0.04 1.64 2.04 1d7yA1 LEU 180 HD13 0.16 0.02 -0.11 -0.04 0.93 0.96 1d7yA1 LEU 180 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 1d7yA1 MET 181 H 0.07 0.75 0.22 -0.55 8.47 8.96 1d7yA1 MET 181 HA 0.04 -0.13 0.33 -0.75 4.52 4.00 1d7yA1 MET 181 HB2 0.10 0.12 -0.06 -0.04 2.15 2.26 1d7yA1 MET 181 HB3 0.08 -0.10 0.06 -0.04 2.03 2.02 1d7yA1 MET 181 HG2 0.06 -0.00 -0.07 -0.04 2.63 2.58 1d7yA1 MET 181 HG3 0.10 -0.02 -0.29 -0.04 2.56 2.30 1d7yA1 MET 181 HE3 0.14 0.02 -0.26 -0.04 2.10 1.95 1d7yA1 SER 182 H 0.06 0.06 -0.47 -0.55 8.46 7.55 1d7yA1 SER 182 HA 0.05 0.18 0.19 -0.75 4.49 4.15 1d7yA1 SER 182 HB2 0.03 0.05 -0.03 -0.04 3.95 3.97 1d7yA1 SER 182 HB3 0.05 0.07 -0.05 -0.04 3.93 3.96 1d7yA1 ARG 183 H 0.02 -0.12 -0.38 -0.55 8.46 7.43 1d7yA1 ARG 183 HA 0.03 0.24 0.65 -0.75 4.34 4.50 1d7yA1 ARG 183 HB2 0.01 0.07 0.03 -0.04 1.90 1.96 1d7yA1 ARG 183 HB3 -0.00 -0.14 0.07 -0.04 1.80 1.69 1d7yA1 ARG 183 HG2 -0.02 0.05 -0.31 -0.04 1.67 1.35 1d7yA1 ARG 183 HG3 -0.00 0.07 -0.13 -0.04 1.67 1.56 1d7yA1 ARG 183 HD2 -0.03 0.07 -0.00 -0.04 3.22 3.22 1d7yA1 ARG 183 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.08 1d7yA1 ALA 184 H 0.02 -0.08 -0.05 -0.55 8.40 7.74 1d7yA1 ALA 184 HA 0.08 0.25 0.62 -0.75 4.34 4.54 1d7yA1 ALA 184 HB3 -0.03 -0.03 0.04 -0.04 1.41 1.35 1d7yA1 ALA 185 H 0.10 0.39 -0.26 -0.55 8.40 8.08 1d7yA1 ALA 185 HA 0.14 0.25 0.93 -0.75 4.34 4.91 1d7yA1 ALA 185 HB3 0.14 -0.01 -0.14 -0.04 1.41 1.35 1d7yA1 PRO 186 HA 0.06 0.20 0.47 -0.51 4.44 4.66 1d7yA1 PRO 186 HB2 0.08 -0.26 -0.02 -0.04 2.28 2.04 1d7yA1 PRO 186 HB3 0.06 0.28 0.14 -0.04 2.02 2.47 1d7yA1 PRO 186 HG2 0.08 -0.03 -0.01 -0.04 2.03 2.03 1d7yA1 PRO 186 HG3 0.08 0.20 0.04 -0.04 2.03 2.31 1d7yA1 PRO 186 HD2 0.10 -0.02 0.12 -0.04 3.68 3.83 1d7yA1 PRO 186 HD3 0.10 0.23 0.16 -0.04 3.65 4.10 1d7yA1 ALA 187 H 0.05 0.23 0.14 -0.55 8.40 8.27 1d7yA1 ALA 187 HA 0.05 0.11 0.31 -0.75 4.34 4.05 1d7yA1 ALA 187 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1d7yA1 THR 188 H 0.05 0.13 -0.22 -0.55 8.28 7.70 1d7yA1 THR 188 HA 0.05 0.09 0.30 -0.75 4.39 4.08 1d7yA1 THR 188 HB 0.07 -0.02 -0.04 -0.04 4.32 4.28 1d7yA1 THR 188 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.02 1d7yA1 LEU 189 H 0.12 0.20 -0.41 -0.55 8.37 7.73 1d7yA1 LEU 189 HA 0.28 0.05 0.35 -0.75 4.35 4.28 1d7yA1 LEU 189 HB2 0.15 -0.02 -0.02 -0.04 1.64 1.70 1d7yA1 LEU 189 HB3 0.13 0.19 -0.01 -0.04 1.64 1.92 1d7yA1 LEU 189 HG 0.17 -0.04 -0.32 -0.04 1.64 1.42 1d7yA1 LEU 189 HD13 0.15 -0.01 -0.11 -0.04 0.93 0.92 1d7yA1 LEU 189 HD23 0.09 -0.00 -0.13 -0.04 0.89 0.80 1d7yA1 ALA 190 H 0.12 0.51 -0.19 -0.55 8.40 8.28 1d7yA1 ALA 190 HA 0.14 -0.04 0.23 -0.75 4.34 3.91 1d7yA1 ALA 190 HB3 0.08 0.01 -0.07 -0.04 1.41 1.40 1d7yA1 ASP 191 H 0.10 0.57 -0.34 -0.55 8.40 8.19 1d7yA1 ASP 191 HA 0.04 0.03 0.42 -0.75 4.63 4.36 1d7yA1 ASP 191 HB2 0.07 0.12 0.10 -0.04 2.71 2.97 1d7yA1 ASP 191 HB3 0.06 -0.01 -0.06 -0.04 2.70 2.64 1d7yA1 PHE 192 H 0.27 0.44 -0.14 -0.55 8.34 8.35 1d7yA1 PHE 192 HA 0.07 0.05 0.41 -0.75 4.62 4.39 1d7yA1 PHE 192 HB2 0.02 0.03 0.05 -0.04 3.15 3.21 1d7yA1 PHE 192 HB3 0.18 0.07 0.11 -0.04 3.06 3.37 1d7yA1 PHE 192 HD2 0.11 0.01 -0.19 -0.04 7.28 7.17 1d7yA1 PHE 192 HE2 0.06 -0.03 -0.39 -0.04 7.38 6.98 1d7yA1 PHE 192 HZ 0.15 0.14 -0.15 -0.04 7.32 7.42 1d7yA1 VAL 193 H 0.25 0.65 -0.18 -0.55 8.24 8.41 1d7yA1 VAL 193 HA 0.03 0.04 0.36 -0.75 4.13 3.82 1d7yA1 VAL 193 HB 0.19 0.07 0.03 -0.04 2.12 2.37 1d7yA1 VAL 193 HG13 0.28 -0.02 -0.22 -0.04 0.97 0.97 1d7yA1 VAL 193 HG23 0.21 0.01 -0.09 -0.04 0.95 1.03 1d7yA1 ALA 194 H 0.14 0.52 -0.24 -0.55 8.40 8.27 1d7yA1 ALA 194 HA 0.22 -0.02 0.38 -0.75 4.34 4.17 1d7yA1 ALA 194 HB3 0.20 0.03 0.10 -0.04 1.41 1.70 1d7yA1 ARG 195 H 0.03 0.50 -0.19 -0.55 8.46 8.25 1d7yA1 ARG 195 HA 0.02 0.02 0.39 -0.75 4.34 4.01 1d7yA1 ARG 195 HB2 -0.06 0.11 0.19 -0.04 1.90 2.10 1d7yA1 ARG 195 HB3 -0.05 -0.04 -0.03 -0.04 1.80 1.64 1d7yA1 ARG 195 HG2 0.01 -0.03 0.03 -0.04 1.67 1.65 1d7yA1 ARG 195 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1d7yA1 ARG 195 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.15 1d7yA1 ARG 195 HD3 0.06 0.08 -0.12 -0.04 3.22 3.19 1d7yA1 TYR 196 H -0.11 0.50 -0.26 -0.55 8.29 7.86 1d7yA1 TYR 196 HA -0.23 0.04 0.41 -0.75 4.56 4.03 1d7yA1 TYR 196 HB2 -0.66 -0.00 0.06 -0.04 3.06 2.43 1d7yA1 TYR 196 HB3 -0.32 0.07 0.17 -0.04 2.98 2.86 1d7yA1 TYR 196 HD2 -0.46 0.03 -0.07 -0.04 7.15 6.61 1d7yA1 TYR 196 HE2 -0.21 0.02 -0.04 -0.04 6.85 6.57 1d7yA1 HIS 197 H 0.13 0.54 -0.10 -0.55 8.41 8.45 1d7yA1 HIS 197 HA -0.18 0.07 0.44 -0.75 4.63 4.20 1d7yA1 HIS 197 HB2 0.05 0.09 0.12 -0.04 3.26 3.48 1d7yA1 HIS 197 HB3 0.00 -0.04 -0.06 -0.04 3.20 3.05 1d7yA1 HIS 197 HD2 0.15 0.16 -0.06 -0.04 6.97 7.18 1d7yA1 HIS 197 HE1 0.12 0.02 -0.01 -0.04 7.75 7.84 1d7yA1 ALA 198 H 0.04 0.56 -0.14 -0.55 8.40 8.32 1d7yA1 ALA 198 HA 0.01 0.23 0.52 -0.75 4.34 4.35 1d7yA1 ALA 198 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 1d7yA1 ALA 199 H -0.10 0.50 -0.20 -0.55 8.40 8.06 1d7yA1 ALA 199 HA -0.07 0.01 0.41 -0.75 4.34 3.94 1d7yA1 ALA 199 HB3 -0.13 0.01 0.13 -0.04 1.41 1.38 1d7yA1 GLN 200 H -0.20 0.17 -0.74 -0.55 8.47 7.15 1d7yA1 GLN 200 HA -0.17 0.10 0.70 -0.75 4.36 4.24 1d7yA1 GLN 200 HB2 -0.20 0.04 0.15 -0.04 2.15 2.09 1d7yA1 GLN 200 HB3 -0.15 -0.04 0.11 -0.04 2.02 1.91 1d7yA1 GLN 200 HG2 -1.08 0.37 0.01 -0.04 2.40 1.66 1d7yA1 GLN 200 HG3 -0.62 -0.14 -0.01 -0.04 2.39 1.57 1d7yA1 GLN 200 HE21 -0.11 -0.01 0.03 -0.04 6.97 6.84 1d7yA1 GLN 200 HE22 -0.13 -0.02 0.05 -0.04 7.69 7.54 1d7yA1 GLY 201 H -0.06 0.43 -0.25 -0.55 8.43 8.00 1d7yA1 GLY 201 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 1d7yA1 GLY 201 HA3 -0.01 0.15 0.81 -0.51 4.01 4.46 1d7yA1 VAL 202 H 0.00 0.45 0.07 -0.55 8.24 8.21 1d7yA1 VAL 202 HA 0.01 0.16 0.54 -0.75 4.13 4.09 1d7yA1 VAL 202 HB 0.07 -0.07 -0.17 -0.04 2.12 1.91 1d7yA1 VAL 202 HG13 -0.04 -0.04 -0.37 -0.04 0.97 0.48 1d7yA1 VAL 202 HG23 0.11 0.00 -0.10 -0.04 0.95 0.92 1d7yA1 ASP 203 H -0.01 0.71 0.37 -0.55 8.40 8.93 1d7yA1 ASP 203 HA -0.02 0.11 0.69 -0.75 4.63 4.65 1d7yA1 ASP 203 HB2 -0.02 0.10 0.15 -0.04 2.71 2.90 1d7yA1 ASP 203 HB3 -0.03 -0.09 0.36 -0.04 2.70 2.90 1d7yA1 LEU 204 H -0.04 0.28 0.13 -0.55 8.37 8.20 1d7yA1 LEU 204 HA -0.20 0.16 0.76 -0.75 4.35 4.33 1d7yA1 LEU 204 HB2 -0.03 0.02 0.06 -0.04 1.64 1.65 1d7yA1 LEU 204 HB3 -0.49 -0.06 -0.07 -0.04 1.64 0.97 1d7yA1 LEU 204 HG -0.04 0.07 -0.30 -0.04 1.64 1.33 1d7yA1 LEU 204 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.97 1d7yA1 LEU 204 HD23 -0.16 -0.02 -0.14 -0.04 0.89 0.53 1d7yA1 ARG 205 H -0.34 0.53 0.29 -0.55 8.46 8.39 1d7yA1 ARG 205 HA -0.08 0.16 0.87 -0.75 4.34 4.53 1d7yA1 ARG 205 HB2 -0.10 -0.13 0.13 -0.04 1.90 1.76 1d7yA1 ARG 205 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.70 1d7yA1 ARG 205 HG2 -0.09 0.05 -0.49 -0.04 1.67 1.10 1d7yA1 ARG 205 HG3 -0.05 -0.06 -0.18 -0.04 1.67 1.34 1d7yA1 ARG 205 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1d7yA1 ARG 205 HD3 -0.04 0.27 -0.23 -0.04 3.22 3.19 1d7yA1 PHE 206 H 0.15 0.18 0.08 -0.55 8.34 8.20 1d7yA1 PHE 206 HA 0.00 0.20 0.94 -0.75 4.62 5.01 1d7yA1 PHE 206 HB2 0.01 -0.00 0.04 -0.04 3.15 3.15 1d7yA1 PHE 206 HB3 0.01 0.06 0.05 -0.04 3.06 3.14 1d7yA1 PHE 206 HD2 0.01 0.10 -0.19 -0.04 7.28 7.15 1d7yA1 PHE 206 HE2 0.01 -0.06 -0.24 -0.04 7.38 7.06 1d7yA1 PHE 206 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.17 1d7yA1 GLU 207 H 0.16 0.42 -0.01 -0.55 8.60 8.63 1d7yA1 GLU 207 HA 0.07 0.32 0.32 -0.75 4.29 4.24 1d7yA1 GLU 207 HB2 0.07 0.17 0.00 -0.04 2.09 2.29 1d7yA1 GLU 207 HB3 0.05 -0.05 0.16 -0.04 1.99 2.11 1d7yA1 GLU 207 HG2 0.07 0.03 -0.17 -0.04 2.34 2.22 1d7yA1 GLU 207 HG3 0.12 -0.10 -0.40 -0.04 2.34 1.92 1d7yA1 ARG 208 H 0.02 0.37 -0.28 -0.55 8.46 8.02 1d7yA1 ARG 208 HA 0.01 0.15 0.80 -0.75 4.34 4.54 1d7yA1 ARG 208 HB2 -0.03 -0.00 -0.18 -0.04 1.90 1.66 1d7yA1 ARG 208 HB3 -0.01 -0.07 -0.15 -0.04 1.80 1.53 1d7yA1 ARG 208 HG2 0.02 0.26 -0.50 -0.04 1.67 1.41 1d7yA1 ARG 208 HG3 -0.01 -0.03 -0.20 -0.04 1.67 1.38 1d7yA1 ARG 208 HD2 -0.00 -0.04 -0.09 -0.04 3.22 3.05 1d7yA1 ARG 208 HD3 0.00 -0.13 -0.02 -0.04 3.22 3.03 1d7yA1 SER 209 H 0.00 0.11 0.14 -0.55 8.46 8.16 1d7yA1 SER 209 HA -0.01 0.14 0.81 -0.75 4.49 4.68 1d7yA1 SER 209 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 1d7yA1 SER 209 HB3 -0.00 0.09 -0.03 -0.04 3.93 3.95 1d7yA1 VAL 210 H -0.01 0.13 0.08 -0.55 8.24 7.89 1d7yA1 VAL 210 HA -0.01 0.23 0.74 -0.75 4.13 4.34 1d7yA1 VAL 210 HB -0.01 -0.07 0.06 -0.04 2.12 2.06 1d7yA1 VAL 210 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1d7yA1 VAL 210 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.78 1d7yA1 THR 211 H -0.01 0.69 0.27 -0.55 8.28 8.69 1d7yA1 THR 211 HA -0.01 0.13 0.81 -0.75 4.39 4.58 1d7yA1 THR 211 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 1d7yA1 THR 211 HG23 -0.00 -0.01 -0.25 -0.04 1.22 0.92 1d7yA1 GLY 212 H -0.01 0.27 0.21 -0.55 8.43 8.35 1d7yA1 GLY 212 HA2 -0.01 0.34 0.34 -0.51 4.01 4.17 1d7yA1 GLY 212 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 1d7yA1 SER 213 H -0.01 0.37 0.21 -0.55 8.46 8.48 1d7yA1 SER 213 HA -0.01 0.23 0.87 -0.75 4.49 4.82 1d7yA1 SER 213 HB2 -0.01 0.03 -0.16 -0.04 3.95 3.76 1d7yA1 SER 213 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.86 1d7yA1 VAL 214 H -0.01 0.67 0.26 -0.55 8.24 8.61 1d7yA1 VAL 214 HA -0.01 0.13 0.78 -0.75 4.13 4.28 1d7yA1 VAL 214 HB -0.01 0.02 0.01 -0.04 2.12 2.10 1d7yA1 VAL 214 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 1d7yA1 VAL 214 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.66 1d7yA1 ASP 215 H -0.01 0.18 0.12 -0.55 8.40 8.15 1d7yA1 ASP 215 HA -0.01 0.03 0.37 -0.75 4.63 4.27 1d7yA1 ASP 215 HB2 -0.00 -0.03 0.00 -0.04 2.71 2.64 1d7yA1 ASP 215 HB3 -0.00 0.10 0.03 -0.04 2.70 2.78 1d7yA1 GLY 216 H -0.01 -0.06 -0.15 -0.55 8.43 7.66 1d7yA1 GLY 216 HA2 -0.01 -0.04 0.23 -0.51 4.01 3.68 1d7yA1 GLY 216 HA3 -0.01 0.14 0.42 -0.51 4.01 4.05 1d7yA1 VAL 217 H -0.01 0.09 -0.22 -0.55 8.24 7.55 1d7yA1 VAL 217 HA -0.01 0.15 0.87 -0.75 4.13 4.39 1d7yA1 VAL 217 HB -0.01 0.03 0.01 -0.04 2.12 2.11 1d7yA1 VAL 217 HG13 -0.01 -0.02 -0.33 -0.04 0.97 0.57 1d7yA1 VAL 217 HG23 -0.00 0.04 -0.26 -0.04 0.95 0.69 1d7yA1 VAL 218 H -0.01 0.87 0.30 -0.55 8.24 8.85 1d7yA1 VAL 218 HA -0.01 0.14 0.88 -0.75 4.13 4.38 1d7yA1 VAL 218 HB -0.01 0.01 0.09 -0.04 2.12 2.17 1d7yA1 VAL 218 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.79 1d7yA1 VAL 218 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 1d7yA1 LEU 219 H -0.01 0.70 0.30 -0.55 8.37 8.81 1d7yA1 LEU 219 HA -0.01 0.24 0.93 -0.75 4.35 4.75 1d7yA1 LEU 219 HB2 -0.01 -0.16 -0.07 -0.04 1.64 1.36 1d7yA1 LEU 219 HB3 -0.01 0.12 -0.07 -0.04 1.64 1.65 1d7yA1 LEU 219 HG -0.01 -0.02 -0.29 -0.04 1.64 1.28 1d7yA1 LEU 219 HD13 -0.01 -0.00 -0.22 -0.04 0.93 0.66 1d7yA1 LEU 219 HD23 -0.01 0.02 -0.26 -0.04 0.89 0.60 1d7yA1 LEU 220 H -0.01 0.68 0.19 -0.55 8.37 8.69 1d7yA1 LEU 220 HA -0.01 0.27 0.92 -0.75 4.35 4.78 1d7yA1 LEU 220 HB2 -0.01 -0.03 -0.07 -0.04 1.64 1.49 1d7yA1 LEU 220 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 1d7yA1 LEU 220 HG -0.01 0.06 -0.32 -0.04 1.64 1.32 1d7yA1 LEU 220 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.67 1d7yA1 LEU 220 HD23 -0.02 0.00 -0.38 -0.04 0.89 0.46 1d7yA1 ASP 221 H -0.00 0.42 0.27 -0.55 8.40 8.54 1d7yA1 ASP 221 HA -0.00 0.12 0.42 -0.75 4.63 4.42 1d7yA1 ASP 221 HB2 0.00 0.05 0.13 -0.04 2.71 2.84 1d7yA1 ASP 221 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 1d7yA1 ASP 222 H -0.00 -0.00 -0.61 -0.55 8.40 7.24 1d7yA1 ASP 222 HA 0.00 0.26 0.84 -0.75 4.63 4.98 1d7yA1 ASP 222 HB2 0.01 0.07 0.14 -0.04 2.71 2.88 1d7yA1 ASP 222 HB3 0.01 0.01 -0.00 -0.04 2.70 2.67 1d7yA1 GLY 223 H -0.00 0.26 -0.38 -0.55 8.43 7.76 1d7yA1 GLY 223 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 1d7yA1 GLY 223 HA3 -0.00 0.05 0.31 -0.51 4.01 3.86 1d7yA1 THR 224 H -0.00 -0.11 -0.72 -0.55 8.28 6.90 1d7yA1 THR 224 HA -0.00 0.21 0.72 -0.75 4.39 4.56 1d7yA1 THR 224 HB -0.01 0.02 0.12 -0.04 4.32 4.41 1d7yA1 THR 224 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.14 1d7yA1 ARG 225 H -0.01 0.26 0.19 -0.55 8.46 8.35 1d7yA1 ARG 225 HA -0.01 0.22 0.94 -0.75 4.34 4.73 1d7yA1 ARG 225 HB2 -0.01 -0.01 -0.16 -0.04 1.90 1.68 1d7yA1 ARG 225 HB3 -0.01 0.03 -0.15 -0.04 1.80 1.64 1d7yA1 ARG 225 HG2 -0.01 0.06 -0.26 -0.04 1.67 1.43 1d7yA1 ARG 225 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1d7yA1 ARG 225 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1d7yA1 ARG 225 HD3 -0.01 0.00 -0.12 -0.04 3.22 3.05 1d7yA1 ILE 226 H -0.01 0.70 0.23 -0.55 8.25 8.61 1d7yA1 ILE 226 HA -0.01 0.15 0.83 -0.75 4.18 4.40 1d7yA1 ILE 226 HB -0.01 -0.08 0.01 -0.04 1.89 1.76 1d7yA1 ILE 226 HG12 -0.02 0.09 -0.12 -0.04 1.49 1.41 1d7yA1 ILE 226 HG13 -0.02 -0.11 -0.72 -0.04 1.21 0.32 1d7yA1 ILE 226 HG23 -0.01 0.02 -0.24 -0.04 0.93 0.66 1d7yA1 ILE 226 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.59 1d7yA1 ALA 227 H -0.01 0.18 0.12 -0.55 8.40 8.15 1d7yA1 ALA 227 HA -0.00 0.14 0.83 -0.75 4.34 4.55 1d7yA1 ALA 227 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1d7yA1 ALA 228 H -0.00 0.35 0.19 -0.55 8.40 8.39 1d7yA1 ALA 228 HA 0.01 0.17 0.82 -0.75 4.34 4.58 1d7yA1 ALA 228 HB3 -0.00 0.00 -0.17 -0.04 1.41 1.20 1d7yA1 ASP 229 H 0.01 0.58 0.39 -0.55 8.40 8.84 1d7yA1 ASP 229 HA 0.01 0.08 0.67 -0.75 4.63 4.63 1d7yA1 ASP 229 HB2 0.01 0.08 0.17 -0.04 2.71 2.94 1d7yA1 ASP 229 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 1d7yA1 MET 230 H 0.01 0.33 0.18 -0.55 8.47 8.45 1d7yA1 MET 230 HA 0.01 0.24 0.74 -0.75 4.52 4.76 1d7yA1 MET 230 HB2 0.06 0.10 -0.14 -0.04 2.15 2.13 1d7yA1 MET 230 HB3 0.04 -0.03 -0.02 -0.04 2.03 1.98 1d7yA1 MET 230 HG2 0.11 -0.09 -0.35 -0.04 2.63 2.26 1d7yA1 MET 230 HG3 0.18 0.05 -0.02 -0.04 2.56 2.74 1d7yA1 MET 230 HE3 0.02 0.03 -0.18 -0.04 2.10 1.94 1d7yA1 VAL 231 H -0.02 0.78 0.33 -0.55 8.24 8.78 1d7yA1 VAL 231 HA 0.00 0.28 1.11 -0.75 4.13 4.77 1d7yA1 VAL 231 HB -0.04 -0.01 0.12 -0.04 2.12 2.16 1d7yA1 VAL 231 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.69 1d7yA1 VAL 231 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 1d7yA1 VAL 232 H 0.01 0.69 0.36 -0.55 8.24 8.75 1d7yA1 VAL 232 HA 0.06 0.29 1.05 -0.75 4.13 4.77 1d7yA1 VAL 232 HB 0.02 -0.00 0.11 -0.04 2.12 2.20 1d7yA1 VAL 232 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.64 1d7yA1 VAL 232 HG23 0.07 0.01 -0.23 -0.04 0.95 0.76 1d7yA1 VAL 233 H 0.01 0.73 0.31 -0.55 8.24 8.74 1d7yA1 VAL 233 HA -0.01 0.09 0.96 -0.75 4.13 4.41 1d7yA1 VAL 233 HB -0.00 0.02 0.14 -0.04 2.12 2.24 1d7yA1 VAL 233 HG13 -0.01 -0.05 -0.10 -0.04 0.97 0.77 1d7yA1 VAL 233 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.82 1d7yA1 GLY 234 H -0.02 0.87 0.29 -0.55 8.43 9.03 1d7yA1 GLY 234 HA2 -0.02 0.12 0.89 -0.51 4.01 4.49 1d7yA1 GLY 234 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.82 1d7yA1 ILE 235 H -0.02 0.31 -0.01 -0.55 8.25 7.99 1d7yA1 ILE 235 HA -0.02 0.09 0.96 -0.75 4.18 4.47 1d7yA1 ILE 235 HB -0.01 0.00 0.20 -0.04 1.89 2.04 1d7yA1 ILE 235 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.33 1d7yA1 ILE 235 HG13 -0.01 0.08 -0.14 -0.04 1.21 1.09 1d7yA1 ILE 235 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1d7yA1 ILE 235 HD13 -0.01 0.03 -0.15 -0.04 0.88 0.71 1d7yA1 GLY 236 H -0.03 0.03 -0.25 -0.55 8.43 7.64 1d7yA1 GLY 236 HA2 -0.04 -0.04 0.32 -0.51 4.01 3.75 1d7yA1 GLY 236 HA3 -0.02 0.30 0.89 -0.51 4.01 4.66 1d7yA1 VAL 237 H -0.04 0.20 0.18 -0.55 8.24 8.04 1d7yA1 VAL 237 HA -0.03 0.18 0.99 -0.75 4.13 4.53 1d7yA1 VAL 237 HB -0.03 0.00 -0.20 -0.04 2.12 1.85 1d7yA1 VAL 237 HG13 -0.04 -0.03 -0.33 -0.04 0.97 0.53 1d7yA1 VAL 237 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.69 1d7yA1 LEU 238 H -0.03 0.67 0.28 -0.55 8.37 8.74 1d7yA1 LEU 238 HA -0.03 0.18 0.90 -0.75 4.35 4.64 1d7yA1 LEU 238 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 1d7yA1 LEU 238 HB3 -0.02 0.05 0.01 -0.04 1.64 1.64 1d7yA1 LEU 238 HG -0.02 -0.05 -0.24 -0.04 1.64 1.29 1d7yA1 LEU 238 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1d7yA1 LEU 238 HD23 -0.02 0.03 0.05 -0.04 0.89 0.91 1d7yA1 ALA 239 H -0.04 0.20 0.04 -0.55 8.40 8.05 1d7yA1 ALA 239 HA -0.04 0.09 0.39 -0.75 4.34 4.02 1d7yA1 ALA 239 HB3 -0.06 0.03 -0.13 -0.04 1.41 1.20 1d7yA1 ASN 240 H -0.04 0.74 0.23 -0.55 8.53 8.91 1d7yA1 ASN 240 HA -0.02 0.09 0.58 -0.75 4.76 4.66 1d7yA1 ASN 240 HB2 -0.03 0.13 -0.09 -0.04 2.88 2.85 1d7yA1 ASN 240 HB3 -0.01 -0.08 0.12 -0.04 2.79 2.78 1d7yA1 ASN 240 HD21 -0.02 -0.02 -0.35 -0.04 7.03 6.61 1d7yA1 ASN 240 HD22 -0.02 0.44 -0.14 -0.04 7.74 7.98 1d7yA1 ASP 241 H -0.02 0.48 -0.25 -0.55 8.40 8.06 1d7yA1 ASP 241 HA -0.01 0.21 0.83 -0.75 4.63 4.91 1d7yA1 ASP 241 HB2 -0.02 0.03 0.02 -0.04 2.71 2.69 1d7yA1 ASP 241 HB3 -0.04 0.03 -0.14 -0.04 2.70 2.51 1d7yA1 ALA 242 H -0.00 0.15 -0.23 -0.55 8.40 7.77 1d7yA1 ALA 242 HA -0.01 0.09 0.32 -0.75 4.34 3.99 1d7yA1 ALA 242 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1d7yA1 LEU 243 H 0.04 0.11 -0.22 -0.55 8.37 7.75 1d7yA1 LEU 243 HA 0.01 0.16 0.41 -0.75 4.35 4.17 1d7yA1 LEU 243 HB2 0.12 -0.06 0.01 -0.04 1.64 1.68 1d7yA1 LEU 243 HB3 0.37 0.05 -0.15 -0.04 1.64 1.87 1d7yA1 LEU 243 HG 0.12 -0.01 -0.21 -0.04 1.64 1.50 1d7yA1 LEU 243 HD13 0.04 0.03 -0.13 -0.04 0.93 0.83 1d7yA1 LEU 243 HD23 0.10 0.02 -0.18 -0.04 0.89 0.80 1d7yA1 ALA 244 H 0.09 0.06 -0.27 -0.55 8.40 7.73 1d7yA1 ALA 244 HA 0.20 0.11 0.38 -0.75 4.34 4.27 1d7yA1 ALA 244 HB3 0.07 0.02 -0.00 -0.04 1.41 1.46 1d7yA1 ARG 245 H 0.01 0.47 -0.15 -0.55 8.46 8.23 1d7yA1 ARG 245 HA -0.00 0.13 0.39 -0.75 4.34 4.11 1d7yA1 ARG 245 HB2 -0.01 0.02 0.12 -0.04 1.90 2.00 1d7yA1 ARG 245 HB3 -0.01 0.03 -0.05 -0.04 1.80 1.72 1d7yA1 ARG 245 HG2 0.00 0.07 -0.01 -0.04 1.67 1.69 1d7yA1 ARG 245 HG3 -0.00 -0.06 -0.09 -0.04 1.67 1.48 1d7yA1 ARG 245 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 1d7yA1 ARG 245 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.11 1d7yA1 ALA 246 H -0.05 0.48 -0.10 -0.55 8.40 8.18 1d7yA1 ALA 246 HA -0.06 0.04 0.44 -0.75 4.34 4.01 1d7yA1 ALA 246 HB3 -0.08 -0.00 0.13 -0.04 1.41 1.42 1d7yA1 ALA 247 H -0.21 0.26 -0.38 -0.55 8.40 7.53 1d7yA1 ALA 247 HA -0.27 0.12 0.70 -0.75 4.34 4.14 1d7yA1 ALA 247 HB3 -0.78 -0.03 0.12 -0.04 1.41 0.68 1d7yA1 GLY 248 H -0.07 0.33 -0.41 -0.55 8.43 7.74 1d7yA1 GLY 248 HA2 -0.02 0.03 0.29 -0.51 4.01 3.79 1d7yA1 GLY 248 HA3 -0.03 0.08 0.57 -0.51 4.01 4.12 1d7yA1 LEU 249 H 0.01 0.46 0.02 -0.55 8.37 8.31 1d7yA1 LEU 249 HA 0.04 0.10 0.54 -0.75 4.35 4.28 1d7yA1 LEU 249 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.60 1d7yA1 LEU 249 HB3 0.06 -0.04 0.01 -0.04 1.64 1.64 1d7yA1 LEU 249 HG 0.07 -0.04 -0.03 -0.04 1.64 1.61 1d7yA1 LEU 249 HD13 0.16 0.02 -0.16 -0.04 0.93 0.92 1d7yA1 LEU 249 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.89 1d7yA1 ALA 250 H 0.07 0.04 0.17 -0.55 8.40 8.14 1d7yA1 ALA 250 HA 0.10 0.13 0.59 -0.75 4.34 4.40 1d7yA1 ALA 250 HB3 0.11 0.02 0.13 -0.04 1.41 1.63 1d7yA1 CYS 251 H 0.12 0.32 0.23 -0.55 8.50 8.62 1d7yA1 CYS 251 HA -0.06 0.25 0.86 -0.75 4.58 4.87 1d7yA1 CYS 251 HB2 0.01 0.02 -0.10 -0.04 2.97 2.86 1d7yA1 CYS 251 HB3 -0.04 -0.20 -0.15 -0.04 2.97 2.54 1d7yA1 ASP 252 H -0.22 0.55 -0.10 -0.55 8.40 8.07 1d7yA1 ASP 252 HA 0.02 0.07 0.54 -0.75 4.63 4.51 1d7yA1 ASP 252 HB2 0.27 0.07 -0.21 -0.04 2.71 2.80 1d7yA1 ASP 252 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 1d7yA1 ASP 253 H -0.04 0.13 0.03 -0.55 8.40 7.97 1d7yA1 ASP 253 HA -0.05 -0.03 0.35 -0.75 4.63 4.15 1d7yA1 ASP 253 HB2 -0.02 -0.00 0.00 -0.04 2.71 2.64 1d7yA1 ASP 253 HB3 -0.04 0.24 0.11 -0.04 2.70 2.97 1d7yA1 GLY 254 H -0.10 -0.02 -0.16 -0.55 8.43 7.59 1d7yA1 GLY 254 HA2 -0.11 0.08 0.28 -0.51 4.01 3.75 1d7yA1 GLY 254 HA3 -0.17 0.26 0.57 -0.51 4.01 4.16 1d7yA1 ILE 255 H -0.11 0.63 0.25 -0.55 8.25 8.47 1d7yA1 ILE 255 HA -0.09 0.15 0.69 -0.75 4.18 4.18 1d7yA1 ILE 255 HB -0.04 -0.04 0.00 -0.04 1.89 1.77 1d7yA1 ILE 255 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.39 1d7yA1 ILE 255 HG13 -0.05 -0.14 -0.04 -0.04 1.21 0.94 1d7yA1 ILE 255 HG23 0.02 0.06 -0.17 -0.04 0.93 0.80 1d7yA1 ILE 255 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.76 1d7yA1 PHE 256 H 0.05 0.45 0.29 -0.55 8.34 8.58 1d7yA1 PHE 256 HA 0.16 0.20 0.60 -0.75 4.62 4.83 1d7yA1 PHE 256 HB2 0.01 -0.03 0.14 -0.04 3.15 3.23 1d7yA1 PHE 256 HB3 0.05 0.03 -0.04 -0.04 3.06 3.06 1d7yA1 PHE 256 HD2 0.10 0.04 -0.22 -0.04 7.28 7.16 1d7yA1 PHE 256 HE2 0.02 -0.02 -0.23 -0.04 7.38 7.11 1d7yA1 PHE 256 HZ -0.00 -0.00 -0.11 -0.04 7.32 7.16 1d7yA1 VAL 257 H 0.32 0.46 0.37 -0.55 8.24 8.84 1d7yA1 VAL 257 HA 0.11 0.50 0.86 -0.75 4.13 4.84 1d7yA1 VAL 257 HB 0.05 -0.14 -0.19 -0.04 2.12 1.80 1d7yA1 VAL 257 HG13 0.02 0.02 -0.44 -0.04 0.97 0.53 1d7yA1 VAL 257 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 1d7yA1 ASP 258 H 0.07 0.28 0.21 -0.55 8.40 8.42 1d7yA1 ASP 258 HA 0.14 0.19 0.77 -0.75 4.63 4.98 1d7yA1 ASP 258 HB2 -0.04 -0.06 0.23 -0.04 2.71 2.80 1d7yA1 ASP 258 HB3 0.07 0.10 0.09 -0.04 2.70 2.92 1d7yA1 ALA 259 H -0.19 0.22 0.19 -0.55 8.40 8.07 1d7yA1 ALA 259 HA -0.05 0.14 0.45 -0.75 4.34 4.13 1d7yA1 ALA 259 HB3 -0.30 0.03 0.16 -0.04 1.41 1.26 1d7yA1 TYR 260 H -0.11 -0.03 -0.51 -0.55 8.29 7.08 1d7yA1 TYR 260 HA -0.05 0.26 0.83 -0.75 4.56 4.85 1d7yA1 TYR 260 HB2 0.03 -0.10 0.01 -0.04 3.06 2.96 1d7yA1 TYR 260 HB3 0.07 0.14 0.10 -0.04 2.98 3.24 1d7yA1 TYR 260 HD2 -0.34 0.04 -0.04 -0.04 7.15 6.76 1d7yA1 TYR 260 HE2 -0.14 0.04 -0.05 -0.04 6.85 6.65 1d7yA1 GLY 261 H 0.08 0.47 -0.13 -0.55 8.43 8.29 1d7yA1 GLY 261 HA2 0.07 0.07 0.34 -0.51 4.01 3.98 1d7yA1 GLY 261 HA3 0.18 0.10 0.50 -0.51 4.01 4.27 1d7yA1 ARG 262 H 0.09 -0.14 -0.28 -0.55 8.46 7.58 1d7yA1 ARG 262 HA -0.54 0.19 0.56 -0.75 4.34 3.80 1d7yA1 ARG 262 HB2 0.03 -0.21 0.09 -0.04 1.90 1.77 1d7yA1 ARG 262 HB3 -0.13 0.22 0.03 -0.04 1.80 1.88 1d7yA1 ARG 262 HG2 -0.46 0.09 -0.03 -0.04 1.67 1.23 1d7yA1 ARG 262 HG3 0.15 -0.03 -0.11 -0.04 1.67 1.64 1d7yA1 ARG 262 HD2 0.00 0.04 -0.01 -0.04 3.22 3.22 1d7yA1 ARG 262 HD3 0.13 0.08 -0.02 -0.04 3.22 3.37 1d7yA1 THR 263 H -0.23 0.50 0.38 -0.55 8.28 8.38 1d7yA1 THR 263 HA 0.02 0.37 0.88 -0.75 4.39 4.90 1d7yA1 THR 263 HB 0.02 -0.13 0.18 -0.04 4.32 4.35 1d7yA1 THR 263 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.98 1d7yA1 THR 264 H 0.03 0.07 0.20 -0.55 8.28 8.04 1d7yA1 THR 264 HA -0.00 0.17 0.56 -0.75 4.39 4.37 1d7yA1 THR 264 HB 0.00 0.05 0.20 -0.04 4.32 4.54 1d7yA1 THR 264 HG23 0.01 0.02 0.06 -0.04 1.22 1.26 1d7yA1 CYS 265 H -0.00 0.01 -0.45 -0.55 8.50 7.51 1d7yA1 CYS 265 HA 0.03 0.24 0.88 -0.75 4.58 4.97 1d7yA1 CYS 265 HB2 0.06 -0.06 -0.07 -0.04 2.97 2.86 1d7yA1 CYS 265 HB3 0.06 -0.08 0.06 -0.04 2.97 2.97 1d7yA1 PRO 266 HA -0.01 0.02 0.46 -0.51 4.44 4.40 1d7yA1 PRO 266 HB2 0.08 0.06 0.05 -0.04 2.28 2.43 1d7yA1 PRO 266 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1d7yA1 PRO 266 HG2 0.04 0.02 0.09 -0.04 2.03 2.15 1d7yA1 PRO 266 HG3 0.02 0.03 0.07 -0.04 2.03 2.12 1d7yA1 PRO 266 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 1d7yA1 PRO 266 HD3 0.02 0.27 0.25 -0.04 3.65 4.15 1d7yA1 ASP 267 H 0.05 0.13 0.20 -0.55 8.40 8.23 1d7yA1 ASP 267 HA 0.23 0.06 0.41 -0.75 4.63 4.58 1d7yA1 ASP 267 HB2 0.17 0.25 0.12 -0.04 2.71 3.21 1d7yA1 ASP 267 HB3 0.29 0.09 0.28 -0.04 2.70 3.32 1d7yA1 VAL 268 H -0.06 0.40 -0.33 -0.55 8.24 7.70 1d7yA1 VAL 268 HA -0.06 0.26 1.13 -0.75 4.13 4.70 1d7yA1 VAL 268 HB -0.03 -0.01 0.09 -0.04 2.12 2.12 1d7yA1 VAL 268 HG13 -0.19 -0.04 -0.11 -0.04 0.97 0.59 1d7yA1 VAL 268 HG23 -0.01 0.05 -0.20 -0.04 0.95 0.74 1d7yA1 TYR 269 H 0.07 0.77 0.43 -0.55 8.29 9.02 1d7yA1 TYR 269 HA -0.05 0.23 1.04 -0.75 4.56 5.02 1d7yA1 TYR 269 HB2 -0.18 -0.07 0.01 -0.04 3.06 2.78 1d7yA1 TYR 269 HB3 -0.12 0.01 0.07 -0.04 2.98 2.90 1d7yA1 TYR 269 HD2 -0.01 0.04 -0.27 -0.04 7.15 6.87 1d7yA1 TYR 269 HE2 0.08 0.04 -0.11 -0.04 6.85 6.81 1d7yA1 ALA 270 H 0.02 0.66 0.31 -0.55 8.40 8.84 1d7yA1 ALA 270 HA -0.11 0.10 0.89 -0.75 4.34 4.47 1d7yA1 ALA 270 HB3 -0.05 -0.01 -0.08 -0.04 1.41 1.23 1d7yA1 LEU 271 H -0.12 0.58 0.35 -0.55 8.37 8.63 1d7yA1 LEU 271 HA -0.10 0.24 0.78 -0.75 4.35 4.52 1d7yA1 LEU 271 HB2 -0.15 -0.15 -0.13 -0.04 1.64 1.16 1d7yA1 LEU 271 HB3 -0.15 -0.02 0.00 -0.04 1.64 1.44 1d7yA1 LEU 271 HG -0.27 -0.06 -0.52 -0.04 1.64 0.75 1d7yA1 LEU 271 HD13 -0.46 0.00 -0.20 -0.04 0.93 0.23 1d7yA1 LEU 271 HD23 -0.14 0.04 -0.17 -0.04 0.89 0.58 1d7yA1 GLY 272 H -0.12 0.24 0.11 -0.55 8.43 8.11 1d7yA1 GLY 272 HA2 -0.10 0.06 0.32 -0.51 4.01 3.77 1d7yA1 GLY 272 HA3 -0.09 -0.05 0.59 -0.51 4.01 3.95 1d7yA1 ASP 273 H -0.08 0.05 0.19 -0.55 8.40 8.02 1d7yA1 ASP 273 HA -0.06 0.20 0.30 -0.75 4.63 4.31 1d7yA1 ASP 273 HB2 -0.06 -0.14 0.11 -0.04 2.71 2.57 1d7yA1 ASP 273 HB3 -0.06 0.06 -0.19 -0.04 2.70 2.47 1d7yA1 VAL 274 H -0.07 0.02 -0.39 -0.55 8.24 7.25 1d7yA1 VAL 274 HA -0.06 0.08 0.38 -0.75 4.13 3.78 1d7yA1 VAL 274 HB -0.06 -0.14 0.04 -0.04 2.12 1.92 1d7yA1 VAL 274 HG13 -0.07 0.07 -0.18 -0.04 0.97 0.74 1d7yA1 VAL 274 HG23 -0.05 -0.04 -0.13 -0.04 0.95 0.69 1d7yA1 THR 275 H -0.07 0.37 -0.49 -0.55 8.28 7.54 1d7yA1 THR 275 HA -0.08 0.17 0.87 -0.75 4.39 4.60 1d7yA1 THR 275 HB -0.03 0.19 -0.12 -0.04 4.32 4.32 1d7yA1 THR 275 HG23 -0.05 0.01 -0.46 -0.04 1.22 0.68 1d7yA1 ARG 276 H -0.09 0.67 -0.02 -0.55 8.46 8.47 1d7yA1 ARG 276 HA -0.05 0.11 0.42 -0.75 4.34 4.06 1d7yA1 ARG 276 HB2 -0.38 -0.03 -0.21 -0.04 1.90 1.24 1d7yA1 ARG 276 HB3 0.10 -0.01 -0.25 -0.04 1.80 1.59 1d7yA1 ARG 276 HG2 -0.15 0.00 -0.27 -0.04 1.67 1.21 1d7yA1 ARG 276 HG3 -0.44 -0.06 -0.45 -0.04 1.67 0.69 1d7yA1 ARG 276 HD2 -0.49 -0.02 -0.16 -0.04 3.22 2.51 1d7yA1 ARG 276 HD3 0.00 -0.06 -0.21 -0.04 3.22 2.91 1d7yA1 GLN 277 H -0.13 0.69 0.26 -0.55 8.47 8.74 1d7yA1 GLN 277 HA -0.57 0.26 0.88 -0.75 4.36 4.19 1d7yA1 GLN 277 HB2 -0.20 0.02 0.03 -0.04 2.15 1.97 1d7yA1 GLN 277 HB3 -0.08 0.02 -0.21 -0.04 2.02 1.71 1d7yA1 GLN 277 HG2 -0.08 -0.02 -0.08 -0.04 2.40 2.18 1d7yA1 GLN 277 HG3 -0.13 0.04 -0.26 -0.04 2.39 1.99 1d7yA1 GLN 277 HE21 0.09 -0.08 -0.04 -0.04 6.97 6.90 1d7yA1 GLN 277 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1d7yA1 ARG 278 H -0.77 0.17 0.10 -0.55 8.46 7.41 1d7yA1 ARG 278 HA -0.54 0.15 0.36 -0.75 4.34 3.55 1d7yA1 ARG 278 HB2 -0.27 -0.01 -0.00 -0.04 1.90 1.57 1d7yA1 ARG 278 HB3 -0.22 -0.01 0.04 -0.04 1.80 1.57 1d7yA1 ARG 278 HG2 -0.07 -0.04 -0.57 -0.04 1.67 0.95 1d7yA1 ARG 278 HG3 0.01 0.06 -0.38 -0.04 1.67 1.32 1d7yA1 ARG 278 HD2 0.17 -0.00 -0.07 -0.04 3.22 3.28 1d7yA1 ARG 278 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 1d7yA1 ASN 279 H -0.09 0.88 0.24 -0.55 8.53 9.02 1d7yA1 ASN 279 HA -0.07 0.14 0.64 -0.75 4.76 4.71 1d7yA1 ASN 279 HB2 -0.02 0.06 0.07 -0.04 2.88 2.94 1d7yA1 ASN 279 HB3 -0.01 -0.10 0.21 -0.04 2.79 2.86 1d7yA1 ASN 279 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 1d7yA1 ASN 279 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1d7yA1 PRO 280 HA -0.04 0.08 0.34 -0.51 4.44 4.31 1d7yA1 PRO 280 HB2 -0.05 0.08 -0.03 -0.04 2.28 2.24 1d7yA1 PRO 280 HB3 -0.08 0.07 0.07 -0.04 2.02 2.03 1d7yA1 PRO 280 HG2 -0.06 -0.07 0.06 -0.04 2.03 1.92 1d7yA1 PRO 280 HG3 -0.14 0.20 -0.08 -0.04 2.03 1.97 1d7yA1 PRO 280 HD2 -0.07 -0.04 0.28 -0.04 3.68 3.81 1d7yA1 PRO 280 HD3 -0.14 0.37 0.20 -0.04 3.65 4.04 1d7yA1 LEU 281 H -0.01 0.00 -0.29 -0.55 8.37 7.53 1d7yA1 LEU 281 HA 0.00 0.23 0.59 -0.75 4.35 4.42 1d7yA1 LEU 281 HB2 0.02 -0.11 0.07 -0.04 1.64 1.58 1d7yA1 LEU 281 HB3 0.02 0.04 0.06 -0.04 1.64 1.72 1d7yA1 LEU 281 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 1d7yA1 LEU 281 HD13 0.04 0.02 0.10 -0.04 0.93 1.05 1d7yA1 LEU 281 HD23 0.01 0.05 0.06 -0.04 0.89 0.96 1d7yA1 SER 282 H 0.01 0.05 -0.09 -0.55 8.46 7.88 1d7yA1 SER 282 HA 0.02 0.26 0.92 -0.75 4.49 4.94 1d7yA1 SER 282 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1d7yA1 SER 282 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1d7yA1 GLY 283 H 0.01 0.57 -0.03 -0.55 8.43 8.43 1d7yA1 GLY 283 HA2 0.03 0.04 0.25 -0.51 4.01 3.82 1d7yA1 GLY 283 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 1d7yA1 ARG 284 H 0.05 -0.05 -0.59 -0.55 8.46 7.31 1d7yA1 ARG 284 HA 0.15 0.19 0.74 -0.75 4.34 4.66 1d7yA1 ARG 284 HB2 0.07 -0.03 -0.14 -0.04 1.90 1.77 1d7yA1 ARG 284 HB3 0.09 0.01 0.06 -0.04 1.80 1.93 1d7yA1 ARG 284 HG2 0.05 -0.03 -0.16 -0.04 1.67 1.49 1d7yA1 ARG 284 HG3 0.05 -0.03 -0.03 -0.04 1.67 1.61 1d7yA1 ARG 284 HD2 0.05 0.09 -0.22 -0.04 3.22 3.09 1d7yA1 ARG 284 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.18 1d7yA1 PHE 285 H 0.33 0.15 0.12 -0.55 8.34 8.39 1d7yA1 PHE 285 HA 0.06 0.29 0.52 -0.75 4.62 4.74 1d7yA1 PHE 285 HB2 0.12 -0.03 0.06 -0.04 3.15 3.26 1d7yA1 PHE 285 HB3 0.20 -0.00 -0.20 -0.04 3.06 3.02 1d7yA1 PHE 285 HD2 0.21 -0.01 -0.30 -0.04 7.28 7.14 1d7yA1 PHE 285 HE2 0.10 0.07 -0.01 -0.04 7.38 7.51 1d7yA1 PHE 285 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1d7yA1 GLU 286 H -0.06 0.78 0.36 -0.55 8.60 9.13 1d7yA1 GLU 286 HA 0.06 0.12 0.56 -0.75 4.29 4.27 1d7yA1 GLU 286 HB2 0.00 0.02 -0.11 -0.04 2.09 1.97 1d7yA1 GLU 286 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1d7yA1 GLU 286 HG2 0.02 0.01 -0.66 -0.04 2.34 1.66 1d7yA1 GLU 286 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.14 1d7yA1 ARG 287 H -0.01 0.17 0.15 -0.55 8.46 8.20 1d7yA1 ARG 287 HA -0.05 0.39 0.90 -0.75 4.34 4.83 1d7yA1 ARG 287 HB2 -0.05 0.03 0.12 -0.04 1.90 1.96 1d7yA1 ARG 287 HB3 -0.05 -0.14 0.10 -0.04 1.80 1.67 1d7yA1 ARG 287 HG2 -0.06 -0.09 -0.06 -0.04 1.67 1.42 1d7yA1 ARG 287 HG3 -0.07 0.54 -0.03 -0.04 1.67 2.07 1d7yA1 ARG 287 HD2 -0.07 -0.05 -0.12 -0.04 3.22 2.94 1d7yA1 ARG 287 HD3 -0.09 0.04 -0.12 -0.04 3.22 3.00 1d7yA1 ILE 288 H -0.04 0.32 0.08 -0.55 8.25 8.06 1d7yA1 ILE 288 HA -0.03 0.12 0.72 -0.75 4.18 4.23 1d7yA1 ILE 288 HB -0.01 -0.00 0.14 -0.04 1.89 1.98 1d7yA1 ILE 288 HG12 -0.01 0.02 -0.20 -0.04 1.49 1.25 1d7yA1 ILE 288 HG13 -0.03 0.11 -0.18 -0.04 1.21 1.06 1d7yA1 ILE 288 HG23 0.00 -0.04 -0.08 -0.04 0.93 0.78 1d7yA1 ILE 288 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 1d7yA1 GLU 289 H -0.08 0.26 -0.02 -0.55 8.60 8.22 1d7yA1 GLU 289 HA -0.07 0.13 0.67 -0.75 4.29 4.26 1d7yA1 GLU 289 HB2 -0.11 -0.01 0.18 -0.04 2.09 2.11 1d7yA1 GLU 289 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.92 1d7yA1 GLU 289 HG2 -0.07 0.01 -0.09 -0.04 2.34 2.15 1d7yA1 GLU 289 HG3 -0.06 0.05 -0.27 -0.04 2.34 2.02 1d7yA1 THR 290 H -0.07 0.36 -0.16 -0.55 8.28 7.87 1d7yA1 THR 290 HA -0.10 0.28 1.09 -0.75 4.39 4.90 1d7yA1 THR 290 HB -0.08 -0.01 0.23 -0.04 4.32 4.42 1d7yA1 THR 290 HG23 -0.06 0.03 -0.24 -0.04 1.22 0.91 1d7yA1 TRP 291 H 0.08 0.23 0.25 -0.55 7.97 7.98 1d7yA1 TRP 291 HA -0.05 0.04 0.51 -0.75 4.62 4.36 1d7yA1 TRP 291 HB2 -0.11 0.03 0.20 -0.04 3.23 3.31 1d7yA1 TRP 291 HB3 0.09 0.02 0.23 -0.04 3.23 3.52 1d7yA1 TRP 291 HD1 0.09 -0.08 0.10 -0.04 7.22 7.29 1d7yA1 TRP 291 HE1 0.13 0.03 0.02 -0.04 10.20 10.35 1d7yA1 TRP 291 HE3 0.15 -0.06 -0.12 -0.04 7.59 7.52 1d7yA1 TRP 291 HZ2 0.09 0.06 -0.02 -0.04 7.44 7.52 1d7yA1 TRP 291 HZ3 0.23 0.06 -0.05 -0.04 7.13 7.32 1d7yA1 TRP 291 HH2 0.08 0.08 -0.04 -0.04 7.19 7.27 1d7yA1 SER 292 H 0.04 0.17 0.04 -0.55 8.46 8.17 1d7yA1 SER 292 HA -0.17 0.11 0.42 -0.75 4.49 4.09 1d7yA1 SER 292 HB2 0.03 0.09 0.06 -0.04 3.95 4.09 1d7yA1 SER 292 HB3 -0.53 0.01 0.09 -0.04 3.93 3.46 1d7yA1 ASN 293 H -0.10 0.04 -0.36 -0.55 8.53 7.56 1d7yA1 ASN 293 HA 0.06 0.15 0.42 -0.75 4.76 4.63 1d7yA1 ASN 293 HB2 0.02 0.02 0.04 -0.04 2.88 2.92 1d7yA1 ASN 293 HB3 -0.05 0.01 0.09 -0.04 2.79 2.81 1d7yA1 ASN 293 HD21 -0.05 0.05 -0.08 -0.04 7.03 6.91 1d7yA1 ASN 293 HD22 -0.06 -0.06 -0.14 -0.04 7.74 7.44 1d7yA1 ALA 294 H -0.14 0.40 -0.10 -0.55 8.40 8.01 1d7yA1 ALA 294 HA -0.15 -0.06 0.42 -0.75 4.34 3.79 1d7yA1 ALA 294 HB3 -0.18 -0.01 0.12 -0.04 1.41 1.29 1d7yA1 GLN 295 H -0.37 0.41 -0.22 -0.55 8.47 7.74 1d7yA1 GLN 295 HA -0.23 0.09 0.47 -0.75 4.36 3.94 1d7yA1 GLN 295 HB2 -0.74 -0.05 0.07 -0.04 2.15 1.40 1d7yA1 GLN 295 HB3 -0.46 0.03 0.14 -0.04 2.02 1.70 1d7yA1 GLN 295 HG2 -0.15 0.05 -0.22 -0.04 2.40 2.04 1d7yA1 GLN 295 HG3 -0.21 -0.00 0.02 -0.04 2.39 2.16 1d7yA1 GLN 295 HE21 -0.06 0.00 -0.03 -0.04 6.97 6.85 1d7yA1 GLN 295 HE22 -0.21 -0.02 -0.02 -0.04 7.69 7.41 1d7yA1 ASN 296 H -0.13 0.75 0.08 -0.55 8.53 8.68 1d7yA1 ASN 296 HA -0.02 0.07 0.46 -0.75 4.76 4.51 1d7yA1 ASN 296 HB2 0.14 0.03 0.14 -0.04 2.88 3.14 1d7yA1 ASN 296 HB3 0.28 -0.03 0.04 -0.04 2.79 3.04 1d7yA1 ASN 296 HD21 0.36 -0.04 -0.00 -0.04 7.03 7.31 1d7yA1 ASN 296 HD22 0.28 -0.00 -0.06 -0.04 7.74 7.91 1d7yA1 GLN 297 H -0.34 0.74 -0.04 -0.55 8.47 8.28 1d7yA1 GLN 297 HA -1.25 0.06 0.52 -0.75 4.36 2.93 1d7yA1 GLN 297 HB2 -0.67 -0.01 0.13 -0.04 2.15 1.56 1d7yA1 GLN 297 HB3 -0.31 -0.05 0.13 -0.04 2.02 1.75 1d7yA1 GLN 297 HG2 -0.23 0.02 -0.11 -0.04 2.40 2.04 1d7yA1 GLN 297 HG3 -0.43 0.05 0.06 -0.04 2.39 2.03 1d7yA1 GLN 297 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 1d7yA1 GLN 297 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.71 1d7yA1 GLY 298 H -0.18 0.33 -0.24 -0.55 8.43 7.80 1d7yA1 GLY 298 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 1d7yA1 GLY 298 HA3 -0.00 0.11 0.29 -0.51 4.01 3.90 1d7yA1 ILE 299 H -0.07 0.40 -0.26 -0.55 8.25 7.77 1d7yA1 ILE 299 HA -0.01 0.08 0.38 -0.75 4.18 3.88 1d7yA1 ILE 299 HB -0.02 0.03 0.17 -0.04 1.89 2.03 1d7yA1 ILE 299 HG12 -0.02 0.03 0.02 -0.04 1.49 1.49 1d7yA1 ILE 299 HG13 -0.04 0.03 0.04 -0.04 1.21 1.20 1d7yA1 ILE 299 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 1d7yA1 ILE 299 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.74 1d7yA1 ALA 300 H -0.05 0.56 -0.03 -0.55 8.40 8.33 1d7yA1 ALA 300 HA 0.08 0.05 0.36 -0.75 4.34 4.08 1d7yA1 ALA 300 HB3 0.10 0.00 0.10 -0.04 1.41 1.57 1d7yA1 VAL 301 H 0.01 0.53 -0.25 -0.55 8.24 7.98 1d7yA1 VAL 301 HA 0.16 0.08 0.38 -0.75 4.13 4.00 1d7yA1 VAL 301 HB 0.09 0.02 0.06 -0.04 2.12 2.26 1d7yA1 VAL 301 HG13 0.10 0.03 -0.16 -0.04 0.97 0.91 1d7yA1 VAL 301 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 1d7yA1 ALA 302 H 0.14 0.49 -0.14 -0.55 8.40 8.34 1d7yA1 ALA 302 HA -0.08 -0.01 0.36 -0.75 4.34 3.86 1d7yA1 ALA 302 HB3 -0.32 -0.00 0.05 -0.04 1.41 1.11 1d7yA1 ARG 303 H 0.02 0.56 -0.18 -0.55 8.46 8.31 1d7yA1 ARG 303 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1d7yA1 ARG 303 HB2 0.04 0.14 0.12 -0.04 1.90 2.15 1d7yA1 ARG 303 HB3 0.08 0.12 0.04 -0.04 1.80 2.00 1d7yA1 ARG 303 HG2 0.05 -0.02 -0.01 -0.04 1.67 1.64 1d7yA1 ARG 303 HG3 0.02 -0.02 0.07 -0.04 1.67 1.69 1d7yA1 ARG 303 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1d7yA1 ARG 303 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1d7yA1 HIS 304 H 0.18 0.45 -0.16 -0.55 8.41 8.33 1d7yA1 HIS 304 HA 0.02 0.27 0.37 -0.75 4.63 4.53 1d7yA1 HIS 304 HB2 0.14 0.12 -0.04 -0.04 3.26 3.44 1d7yA1 HIS 304 HB3 0.13 0.02 0.06 -0.04 3.20 3.37 1d7yA1 HIS 304 HD2 0.01 0.01 -0.20 -0.04 6.97 6.76 1d7yA1 HIS 304 HE1 -0.41 0.05 0.06 -0.04 7.75 7.40 1d7yA1 LEU 305 H 0.02 0.35 -0.43 -0.55 8.37 7.76 1d7yA1 LEU 305 HA -0.12 0.04 0.35 -0.75 4.35 3.87 1d7yA1 LEU 305 HB2 -0.08 0.13 0.13 -0.04 1.64 1.78 1d7yA1 LEU 305 HB3 -0.17 -0.09 -0.13 -0.04 1.64 1.20 1d7yA1 LEU 305 HG -0.21 0.06 -0.06 -0.04 1.64 1.38 1d7yA1 LEU 305 HD13 -0.28 -0.04 -0.15 -0.04 0.93 0.42 1d7yA1 LEU 305 HD23 -0.31 -0.03 -0.17 -0.04 0.89 0.34 1d7yA1 VAL 306 H -0.09 0.39 -0.21 -0.55 8.24 7.78 1d7yA1 VAL 306 HA -0.08 -0.00 0.56 -0.75 4.13 3.85 1d7yA1 VAL 306 HB -0.05 0.10 0.13 -0.04 2.12 2.26 1d7yA1 VAL 306 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1d7yA1 VAL 306 HG23 -0.09 0.02 0.02 -0.04 0.95 0.85 1d7yA1 ASP 307 H -0.08 0.61 -0.10 -0.55 8.40 8.28 1d7yA1 ASP 307 HA -0.08 0.19 0.93 -0.75 4.63 4.91 1d7yA1 ASP 307 HB2 -0.03 0.05 -0.06 -0.04 2.71 2.63 1d7yA1 ASP 307 HB3 -0.02 0.08 0.19 -0.04 2.70 2.91 1d7yA1 PRO 308 HA -0.89 0.20 0.46 -0.51 4.44 3.69 1d7yA1 PRO 308 HB2 -0.12 -0.06 -0.01 -0.04 2.28 2.05 1d7yA1 PRO 308 HB3 -0.26 0.01 0.13 -0.04 2.02 1.85 1d7yA1 PRO 308 HG2 -0.11 -0.03 0.06 -0.04 2.03 1.90 1d7yA1 PRO 308 HG3 -0.22 0.13 0.05 -0.04 2.03 1.94 1d7yA1 PRO 308 HD2 -0.10 0.00 0.16 -0.04 3.68 3.70 1d7yA1 PRO 308 HD3 -0.14 0.30 -0.13 -0.04 3.65 3.64 1d7yA1 THR 309 H -0.06 -0.02 -0.73 -0.55 8.28 6.93 1d7yA1 THR 309 HA 0.02 0.05 0.47 -0.75 4.39 4.18 1d7yA1 THR 309 HB -0.01 -0.03 0.01 -0.04 4.32 4.26 1d7yA1 THR 309 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1d7yA1 ALA 310 H 0.03 0.60 -0.12 -0.55 8.40 8.37 1d7yA1 ALA 310 HA 0.09 -0.00 0.48 -0.75 4.34 4.15 1d7yA1 ALA 310 HB3 0.10 -0.00 -0.01 -0.04 1.41 1.45 1d7yA1 PRO 311 HA 0.18 0.05 0.47 -0.51 4.44 4.62 1d7yA1 PRO 311 HB2 0.07 0.10 0.05 -0.04 2.28 2.46 1d7yA1 PRO 311 HB3 0.08 -0.01 0.12 -0.04 2.02 2.16 1d7yA1 PRO 311 HG2 0.09 0.01 0.03 -0.04 2.03 2.12 1d7yA1 PRO 311 HG3 0.07 -0.01 0.07 -0.04 2.03 2.11 1d7yA1 PRO 311 HD2 0.09 0.04 0.19 -0.04 3.68 3.96 1d7yA1 PRO 311 HD3 0.08 0.14 0.21 -0.04 3.65 4.05 1d7yA1 GLY 312 H 0.10 0.01 0.11 -0.55 8.43 8.11 1d7yA1 GLY 312 HA2 0.10 0.17 0.49 -0.51 4.01 4.26 1d7yA1 GLY 312 HA3 -0.20 -0.10 0.27 -0.51 4.01 3.48 1d7yA1 TYR 313 H 0.11 0.63 0.31 -0.55 8.29 8.79 1d7yA1 TYR 313 HA 0.01 -0.01 0.47 -0.75 4.56 4.27 1d7yA1 TYR 313 HB2 0.00 0.05 0.15 -0.04 3.06 3.22 1d7yA1 TYR 313 HB3 -0.05 -0.02 0.21 -0.04 2.98 3.08 1d7yA1 TYR 313 HD2 -0.02 0.05 0.03 -0.04 7.15 7.17 1d7yA1 TYR 313 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 1d7yA1 ALA 314 H -0.07 0.05 0.20 -0.55 8.40 8.03 1d7yA1 ALA 314 HA -0.30 0.20 0.79 -0.75 4.34 4.28 1d7yA1 ALA 314 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.31 1d7yA1 GLU 315 H -0.65 -0.03 0.07 -0.55 8.60 7.44 1d7yA1 GLU 315 HA -0.02 0.10 0.47 -0.75 4.29 4.07 1d7yA1 GLU 315 HB2 0.07 -0.08 0.03 -0.04 2.09 2.07 1d7yA1 GLU 315 HB3 0.17 0.10 -0.02 -0.04 1.99 2.20 1d7yA1 GLU 315 HG2 0.23 -0.03 0.05 -0.04 2.34 2.55 1d7yA1 GLU 315 HG3 0.29 -0.05 0.02 -0.04 2.34 2.56 1d7yA1 LEU 316 H 0.06 0.10 0.18 -0.55 8.37 8.16 1d7yA1 LEU 316 HA -0.00 0.14 0.65 -0.75 4.35 4.39 1d7yA1 LEU 316 HB2 0.08 -0.06 0.05 -0.04 1.64 1.68 1d7yA1 LEU 316 HB3 0.07 0.00 0.09 -0.04 1.64 1.75 1d7yA1 LEU 316 HG -0.00 0.01 0.05 -0.04 1.64 1.66 1d7yA1 LEU 316 HD13 -0.00 0.03 -0.14 -0.04 0.93 0.78 1d7yA1 LEU 316 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 1d7yA1 PRO 317 HA 0.14 0.05 0.63 -0.51 4.44 4.75 1d7yA1 PRO 317 HB2 0.13 0.01 -0.02 -0.04 2.28 2.36 1d7yA1 PRO 317 HB3 0.07 0.00 0.05 -0.04 2.02 2.10 1d7yA1 PRO 317 HG2 0.10 0.05 0.07 -0.04 2.03 2.22 1d7yA1 PRO 317 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 1d7yA1 PRO 317 HD2 0.07 0.09 0.24 -0.04 3.68 4.04 1d7yA1 PRO 317 HD3 0.02 0.20 0.26 -0.04 3.65 4.09 1d7yA1 TRP 318 H 0.02 0.21 0.28 -0.55 7.97 7.92 1d7yA1 TRP 318 HA 0.21 0.26 0.67 -0.75 4.62 5.01 1d7yA1 TRP 318 HB2 0.37 0.09 0.15 -0.04 3.23 3.79 1d7yA1 TRP 318 HB3 0.16 0.11 -0.05 -0.04 3.23 3.40 1d7yA1 TRP 318 HD1 0.13 0.23 -0.16 -0.04 7.22 7.38 1d7yA1 TRP 318 HE1 0.19 0.03 -0.04 -0.04 10.20 10.34 1d7yA1 TRP 318 HE3 0.38 0.17 -0.19 -0.04 7.59 7.91 1d7yA1 TRP 318 HZ2 0.34 0.03 -0.04 -0.04 7.44 7.73 1d7yA1 TRP 318 HZ3 0.34 -0.02 -0.17 -0.04 7.13 7.24 1d7yA1 TRP 318 HH2 0.12 0.01 -0.07 -0.04 7.19 7.21 1d7yA1 TYR 319 H 0.31 0.79 0.46 -0.55 8.29 9.29 1d7yA1 TYR 319 HA -0.07 -0.03 0.61 -0.75 4.56 4.32 1d7yA1 TYR 319 HB2 -0.23 -0.06 0.27 -0.04 3.06 3.00 1d7yA1 TYR 319 HB3 -0.10 -0.00 -0.05 -0.04 2.98 2.79 1d7yA1 TYR 319 HD2 -0.04 0.09 -0.18 -0.04 7.15 6.97 1d7yA1 TYR 319 HE2 0.02 0.07 -0.13 -0.04 6.85 6.77 1d7yA1 TRP 320 H -0.10 0.19 0.31 -0.55 7.97 7.81 1d7yA1 TRP 320 HA -0.12 0.27 1.03 -0.75 4.62 5.04 1d7yA1 TRP 320 HB2 -0.06 0.15 0.17 -0.04 3.23 3.44 1d7yA1 TRP 320 HB3 0.14 -0.04 -0.08 -0.04 3.23 3.21 1d7yA1 TRP 320 HD1 -0.04 0.03 -0.24 -0.04 7.22 6.93 1d7yA1 TRP 320 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 1d7yA1 TRP 320 HE3 0.05 -0.04 -0.01 -0.04 7.59 7.54 1d7yA1 TRP 320 HZ2 -0.42 0.01 -0.02 -0.04 7.44 6.97 1d7yA1 TRP 320 HZ3 -0.21 -0.09 0.05 -0.04 7.13 6.84 1d7yA1 TRP 320 HH2 -1.77 -0.02 0.03 -0.04 7.19 5.39 1d7yA1 SER 321 H 0.16 0.75 0.36 -0.55 8.46 9.18 1d7yA1 SER 321 HA -0.17 0.06 0.61 -0.75 4.49 4.24 1d7yA1 SER 321 HB2 0.08 0.01 -0.18 -0.04 3.95 3.82 1d7yA1 SER 321 HB3 0.06 -0.02 -0.03 -0.04 3.93 3.91 1d7yA1 ASP 322 H 0.05 0.20 0.10 -0.55 8.40 8.20 1d7yA1 ASP 322 HA 0.08 0.30 1.01 -0.75 4.63 5.26 1d7yA1 ASP 322 HB2 0.12 -0.05 0.19 -0.04 2.71 2.93 1d7yA1 ASP 322 HB3 0.08 0.12 0.04 -0.04 2.70 2.90 1d7yA1 GLN 323 H 0.03 0.65 0.06 -0.55 8.47 8.66 1d7yA1 GLN 323 HA 0.10 0.19 0.94 -0.75 4.36 4.84 1d7yA1 GLN 323 HB2 0.04 -0.03 0.10 -0.04 2.15 2.21 1d7yA1 GLN 323 HB3 0.25 0.07 -0.02 -0.04 2.02 2.28 1d7yA1 GLN 323 HG2 0.11 0.06 -0.32 -0.04 2.40 2.22 1d7yA1 GLN 323 HG3 0.08 -0.14 -0.50 -0.04 2.39 1.79 1d7yA1 GLN 323 HE21 0.12 -0.03 -0.14 -0.04 6.97 6.88 1d7yA1 GLN 323 HE22 0.08 -0.06 -0.15 -0.04 7.69 7.52 1d7yA1 GLY 324 H 0.08 0.20 -0.02 -0.55 8.43 8.14 1d7yA1 GLY 324 HA2 0.08 0.11 0.28 -0.51 4.01 3.96 1d7yA1 GLY 324 HA3 0.14 0.06 0.43 -0.51 4.01 4.14 1d7yA1 ALA 325 H 0.18 0.18 0.22 -0.55 8.40 8.44 1d7yA1 ALA 325 HA 0.03 0.09 0.49 -0.75 4.34 4.19 1d7yA1 ALA 325 HB3 0.10 0.02 0.13 -0.04 1.41 1.62 1d7yA1 LEU 326 H -0.14 0.50 -0.42 -0.55 8.37 7.77 1d7yA1 LEU 326 HA -0.11 0.17 0.84 -0.75 4.35 4.49 1d7yA1 LEU 326 HB2 -0.20 0.05 0.12 -0.04 1.64 1.57 1d7yA1 LEU 326 HB3 -0.11 -0.08 -0.10 -0.04 1.64 1.30 1d7yA1 LEU 326 HG -1.20 0.04 -0.04 -0.04 1.64 0.40 1d7yA1 LEU 326 HD13 -0.35 -0.02 -0.08 -0.04 0.93 0.45 1d7yA1 LEU 326 HD23 -0.09 0.03 -0.16 -0.04 0.89 0.63 1d7yA1 ARG 327 H -0.07 0.22 0.13 -0.55 8.46 8.19 1d7yA1 ARG 327 HA 0.01 0.17 0.89 -0.75 4.34 4.65 1d7yA1 ARG 327 HB2 -0.04 0.12 0.10 -0.04 1.90 2.03 1d7yA1 ARG 327 HB3 -0.08 -0.22 0.25 -0.04 1.80 1.72 1d7yA1 ARG 327 HG2 -0.07 -0.07 -0.01 -0.04 1.67 1.48 1d7yA1 ARG 327 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 1d7yA1 ARG 327 HD2 -0.01 0.09 -0.09 -0.04 3.22 3.17 1d7yA1 ARG 327 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 1d7yA1 ILE 328 H 0.02 0.81 0.28 -0.55 8.25 8.81 1d7yA1 ILE 328 HA -0.13 0.30 1.14 -0.75 4.18 4.73 1d7yA1 ILE 328 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 1d7yA1 ILE 328 HG12 -0.05 0.03 -0.17 -0.04 1.49 1.26 1d7yA1 ILE 328 HG13 -0.02 -0.03 -0.30 -0.04 1.21 0.82 1d7yA1 ILE 328 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1d7yA1 ILE 328 HD13 0.06 -0.00 -0.14 -0.04 0.88 0.76 1d7yA1 GLN 329 H -0.23 0.65 0.40 -0.55 8.47 8.74 1d7yA1 GLN 329 HA -0.23 0.18 1.11 -0.75 4.36 4.66 1d7yA1 GLN 329 HB2 -0.92 -0.07 0.18 -0.04 2.15 1.31 1d7yA1 GLN 329 HB3 -2.15 0.05 0.02 -0.04 2.02 -0.09 1d7yA1 GLN 329 HG2 -0.34 0.03 -0.09 -0.04 2.40 1.96 1d7yA1 GLN 329 HG3 -0.29 -0.04 -0.39 -0.04 2.39 1.62 1d7yA1 GLN 329 HE21 -0.15 -0.00 -0.01 -0.04 6.97 6.76 1d7yA1 GLN 329 HE22 -0.35 0.04 -0.06 -0.04 7.69 7.27 1d7yA1 VAL 330 H -0.26 0.63 0.35 -0.55 8.24 8.41 1d7yA1 VAL 330 HA 0.05 0.29 1.20 -0.75 4.13 4.92 1d7yA1 VAL 330 HB -0.87 -0.09 0.06 -0.04 2.12 1.17 1d7yA1 VAL 330 HG13 0.08 0.07 -0.13 -0.04 0.97 0.95 1d7yA1 VAL 330 HG23 -0.13 -0.03 -0.22 -0.04 0.95 0.53 1d7yA1 ALA 331 H 0.22 0.77 0.40 -0.55 8.40 9.25 1d7yA1 ALA 331 HA 0.36 0.14 1.13 -0.75 4.34 5.21 1d7yA1 ALA 331 HB3 0.09 -0.01 -0.00 -0.04 1.41 1.44 1d7yA1 GLY 332 H 0.20 0.59 0.28 -0.55 8.43 8.95 1d7yA1 GLY 332 HA2 0.09 -0.02 0.39 -0.51 4.01 3.97 1d7yA1 GLY 332 HA3 0.07 0.17 0.57 -0.51 4.01 4.31 1d7yA1 LEU 333 H 0.06 0.74 0.40 -0.55 8.37 9.02 1d7yA1 LEU 333 HA 0.07 0.04 0.58 -0.75 4.35 4.29 1d7yA1 LEU 333 HB2 0.04 0.07 -0.01 -0.04 1.64 1.71 1d7yA1 LEU 333 HB3 0.05 -0.09 0.09 -0.04 1.64 1.64 1d7yA1 LEU 333 HG 0.04 0.06 0.09 -0.04 1.64 1.80 1d7yA1 LEU 333 HD13 0.03 0.03 -0.05 -0.04 0.93 0.89 1d7yA1 LEU 333 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.76 1d7yA1 ALA 334 H 0.07 0.14 0.08 -0.55 8.40 8.14 1d7yA1 ALA 334 HA 0.08 0.10 0.39 -0.75 4.34 4.16 1d7yA1 ALA 334 HB3 0.08 0.01 -0.35 -0.04 1.41 1.11 1d7yA1 SER 335 H 0.05 0.15 -0.17 -0.55 8.46 7.94 1d7yA1 SER 335 HA 0.04 0.12 0.65 -0.75 4.49 4.55 1d7yA1 SER 335 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1d7yA1 SER 335 HB3 0.04 -0.01 -0.23 -0.04 3.93 3.68 1d7yA1 GLY 336 H 0.03 0.19 0.04 -0.55 8.43 8.15 1d7yA1 GLY 336 HA2 0.02 0.10 0.44 -0.51 4.01 4.07 1d7yA1 GLY 336 HA3 0.02 0.13 0.27 -0.51 4.01 3.92 1d7yA1 ASP 337 H 0.01 0.45 0.62 -0.55 8.40 8.94 1d7yA1 ASP 337 HA 0.01 0.07 0.52 -0.75 4.63 4.48 1d7yA1 ASP 337 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 1d7yA1 ASP 337 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1d7yA1 GLU 338 H 0.01 0.25 0.13 -0.55 8.60 8.45 1d7yA1 GLU 338 HA 0.01 0.19 0.69 -0.75 4.29 4.43 1d7yA1 GLU 338 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 1d7yA1 GLU 338 HB3 0.01 -0.07 -0.20 -0.04 1.99 1.70 1d7yA1 GLU 338 HG2 0.01 -0.09 -0.31 -0.04 2.34 1.91 1d7yA1 GLU 338 HG3 0.01 0.09 -0.31 -0.04 2.34 2.09 1d7yA1 GLU 339 H 0.01 0.23 0.16 -0.55 8.60 8.46 1d7yA1 GLU 339 HA 0.02 0.38 1.15 -0.75 4.29 5.09 1d7yA1 GLU 339 HB2 0.02 -0.03 -0.08 -0.04 2.09 1.96 1d7yA1 GLU 339 HB3 0.02 -0.02 0.08 -0.04 1.99 2.02 1d7yA1 GLU 339 HG2 0.03 0.04 -0.38 -0.04 2.34 1.98 1d7yA1 GLU 339 HG3 0.04 0.05 -0.12 -0.04 2.34 2.26 1d7yA1 ILE 340 H 0.02 0.70 0.34 -0.55 8.25 8.75 1d7yA1 ILE 340 HA 0.01 0.14 0.88 -0.75 4.18 4.45 1d7yA1 ILE 340 HB 0.01 -0.04 0.07 -0.04 1.89 1.90 1d7yA1 ILE 340 HG12 0.01 -0.12 -0.34 -0.04 1.49 1.00 1d7yA1 ILE 340 HG13 0.01 0.00 -0.14 -0.04 1.21 1.04 1d7yA1 ILE 340 HG23 0.01 0.01 -0.29 -0.04 0.93 0.63 1d7yA1 ILE 340 HD13 0.00 0.01 -0.07 -0.04 0.88 0.78 1d7yA1 VAL 341 H 0.01 0.21 0.16 -0.55 8.24 8.06 1d7yA1 VAL 341 HA 0.04 0.26 1.15 -0.75 4.13 4.83 1d7yA1 VAL 341 HB -0.02 -0.00 0.17 -0.04 2.12 2.22 1d7yA1 VAL 341 HG13 -0.06 0.01 -0.21 -0.04 0.97 0.68 1d7yA1 VAL 341 HG23 -0.01 -0.02 -0.16 -0.04 0.95 0.72 1d7yA1 ARG 342 H 0.06 0.72 0.36 -0.55 8.46 9.04 1d7yA1 ARG 342 HA 0.02 0.23 1.00 -0.75 4.34 4.83 1d7yA1 ARG 342 HB2 0.03 -0.12 0.18 -0.04 1.90 1.95 1d7yA1 ARG 342 HB3 0.02 -0.02 0.05 -0.04 1.80 1.82 1d7yA1 ARG 342 HG2 0.01 0.23 -0.01 -0.04 1.67 1.86 1d7yA1 ARG 342 HG3 0.02 -0.10 -0.18 -0.04 1.67 1.37 1d7yA1 ARG 342 HD2 0.01 0.17 -0.03 -0.04 3.22 3.33 1d7yA1 ARG 342 HD3 0.01 -0.13 -0.06 -0.04 3.22 3.00 1d7yA1 GLY 343 H 0.02 0.16 0.23 -0.55 8.43 8.28 1d7yA1 GLY 343 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 1d7yA1 GLY 343 HA3 0.06 0.22 0.84 -0.51 4.01 4.62 1d7yA1 GLU 344 H 0.03 0.30 0.24 -0.55 8.60 8.63 1d7yA1 GLU 344 HA -0.07 0.20 0.99 -0.75 4.29 4.66 1d7yA1 GLU 344 HB2 -0.02 -0.03 -0.11 -0.04 2.09 1.89 1d7yA1 GLU 344 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 1d7yA1 GLU 344 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1d7yA1 GLU 344 HG3 0.01 -0.08 0.11 -0.04 2.34 2.34 1d7yA1 VAL 345 H -0.21 0.20 0.01 -0.55 8.24 7.70 1d7yA1 VAL 345 HA -0.75 0.11 0.56 -0.75 4.13 3.29 1d7yA1 VAL 345 HB -0.30 0.01 0.16 -0.04 2.12 1.95 1d7yA1 VAL 345 HG13 -0.57 -0.00 -0.08 -0.04 0.97 0.28 1d7yA1 VAL 345 HG23 -1.00 0.01 -0.13 -0.04 0.95 -0.21 1d7yA1 SER 346 H 0.00 0.43 -0.15 -0.55 8.46 8.19 1d7yA1 SER 346 HA 0.10 0.19 0.91 -0.75 4.49 4.93 1d7yA1 SER 346 HB2 0.06 -0.03 0.01 -0.04 3.95 3.95 1d7yA1 SER 346 HB3 0.03 0.02 -0.17 -0.04 3.93 3.78 1d7yA1 LEU 347 H 0.17 0.18 0.07 -0.55 8.37 8.25 1d7yA1 LEU 347 HA 0.31 0.08 0.29 -0.75 4.35 4.28 1d7yA1 LEU 347 HB2 0.09 -0.06 0.10 -0.04 1.64 1.72 1d7yA1 LEU 347 HB3 0.07 0.09 -0.08 -0.04 1.64 1.68 1d7yA1 LEU 347 HG -0.04 0.02 -0.05 -0.04 1.64 1.53 1d7yA1 LEU 347 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 1d7yA1 LEU 347 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 1d7yA1 ASP 348 H 0.11 -0.09 -0.37 -0.55 8.40 7.50 1d7yA1 ASP 348 HA 0.08 0.12 0.43 -0.75 4.63 4.50 1d7yA1 ASP 348 HB2 0.06 -0.13 0.08 -0.04 2.71 2.68 1d7yA1 ASP 348 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 1d7yA1 ALA 349 H 0.08 -0.02 -0.14 -0.55 8.40 7.78 1d7yA1 ALA 349 HA 0.08 0.27 0.86 -0.75 4.34 4.79 1d7yA1 ALA 349 HB3 0.05 -0.02 0.08 -0.04 1.41 1.47 1d7yA1 PRO 350 HA 0.17 -0.04 0.54 -0.51 4.44 4.61 1d7yA1 PRO 350 HB2 0.16 -0.10 -0.05 -0.04 2.28 2.25 1d7yA1 PRO 350 HB3 0.61 0.02 -0.02 -0.04 2.02 2.59 1d7yA1 PRO 350 HG2 0.09 -0.00 0.09 -0.04 2.03 2.16 1d7yA1 PRO 350 HG3 0.20 0.03 -0.01 -0.04 2.03 2.21 1d7yA1 PRO 350 HD2 0.11 0.11 0.13 -0.04 3.68 3.99 1d7yA1 PRO 350 HD3 0.19 0.30 -0.55 -0.04 3.65 3.56 1d7yA1 LYS 351 H 0.20 0.21 0.14 -0.55 8.42 8.42 1d7yA1 LYS 351 HA -0.09 0.33 0.55 -0.75 4.32 4.36 1d7yA1 LYS 351 HB2 0.00 0.15 -0.00 -0.04 1.87 1.98 1d7yA1 LYS 351 HB3 0.03 -0.06 0.13 -0.04 1.79 1.85 1d7yA1 LYS 351 HG2 -0.00 -0.13 -0.00 -0.04 1.46 1.29 1d7yA1 LYS 351 HG3 -0.04 0.22 0.11 -0.04 1.46 1.70 1d7yA1 LYS 351 HD2 -0.00 0.01 0.07 -0.04 1.69 1.72 1d7yA1 LYS 351 HD3 -0.00 -0.10 0.06 -0.04 1.68 1.60 1d7yA1 LYS 351 HE2 -0.03 0.50 0.27 -0.04 2.99 3.70 1d7yA1 LYS 351 HE3 -0.01 -0.09 0.08 -0.04 2.99 2.93 1d7yA1 PHE 352 H -0.47 0.23 0.24 -0.55 8.34 7.79 1d7yA1 PHE 352 HA -0.06 0.24 0.86 -0.75 4.62 4.91 1d7yA1 PHE 352 HB2 -0.09 0.10 -0.03 -0.04 3.15 3.08 1d7yA1 PHE 352 HB3 -0.12 0.06 -0.39 -0.04 3.06 2.58 1d7yA1 PHE 352 HD2 -0.20 -0.00 -0.25 -0.04 7.28 6.79 1d7yA1 PHE 352 HE2 -0.76 -0.01 -0.17 -0.04 7.38 6.39 1d7yA1 PHE 352 HZ -0.65 -0.01 -0.14 -0.04 7.32 6.47 1d7yA1 THR 353 H 0.16 0.71 0.35 -0.55 8.28 8.95 1d7yA1 THR 353 HA -0.03 0.24 1.07 -0.75 4.39 4.92 1d7yA1 THR 353 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 1d7yA1 THR 353 HG23 0.03 0.01 -0.16 -0.04 1.22 1.05 1d7yA1 LEU 354 H 0.05 0.62 0.41 -0.55 8.37 8.91 1d7yA1 LEU 354 HA 0.08 0.35 1.11 -0.75 4.35 5.13 1d7yA1 LEU 354 HB2 0.08 -0.10 0.09 -0.04 1.64 1.68 1d7yA1 LEU 354 HB3 0.08 0.02 -0.02 -0.04 1.64 1.67 1d7yA1 LEU 354 HG 0.24 -0.01 -0.20 -0.04 1.64 1.63 1d7yA1 LEU 354 HD13 0.14 -0.02 -0.12 -0.04 0.93 0.89 1d7yA1 LEU 354 HD23 0.12 0.03 -0.17 -0.04 0.89 0.83 1d7yA1 ILE 355 H 0.04 0.58 0.32 -0.55 8.25 8.64 1d7yA1 ILE 355 HA 0.03 0.27 1.08 -0.75 4.18 4.80 1d7yA1 ILE 355 HB 0.02 -0.10 0.10 -0.04 1.89 1.87 1d7yA1 ILE 355 HG12 0.02 0.05 -0.20 -0.04 1.49 1.32 1d7yA1 ILE 355 HG13 0.03 -0.01 -0.37 -0.04 1.21 0.81 1d7yA1 ILE 355 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1d7yA1 ILE 355 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 1d7yA1 GLU 356 H 0.03 0.76 0.20 -0.55 8.60 9.04 1d7yA1 GLU 356 HA 0.03 0.14 0.84 -0.75 4.29 4.55 1d7yA1 GLU 356 HB2 0.04 -0.04 -0.07 -0.04 2.09 1.98 1d7yA1 GLU 356 HB3 0.03 -0.03 -0.34 -0.04 1.99 1.61 1d7yA1 GLU 356 HG2 0.05 -0.04 -0.34 -0.04 2.34 1.97 1d7yA1 GLU 356 HG3 0.05 0.15 -0.43 -0.04 2.34 2.08 1d7yA1 LEU 357 H 0.02 0.69 0.33 -0.55 8.37 8.87 1d7yA1 LEU 357 HA 0.01 0.39 0.89 -0.75 4.35 4.89 1d7yA1 LEU 357 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 1d7yA1 LEU 357 HB3 0.01 -0.18 -0.13 -0.04 1.64 1.30 1d7yA1 LEU 357 HG 0.01 -0.03 -0.21 -0.04 1.64 1.36 1d7yA1 LEU 357 HD13 0.00 0.03 -0.51 -0.04 0.93 0.41 1d7yA1 LEU 357 HD23 0.01 -0.02 -0.45 -0.04 0.89 0.39 1d7yA1 GLN 358 H 0.01 0.77 0.10 -0.55 8.47 8.80 1d7yA1 GLN 358 HA 0.01 -0.13 0.89 -0.75 4.36 4.38 1d7yA1 GLN 358 HB2 0.01 0.01 -0.07 -0.04 2.15 2.06 1d7yA1 GLN 358 HB3 0.01 0.14 0.19 -0.04 2.02 2.32 1d7yA1 GLN 358 HG2 0.01 0.10 0.03 -0.04 2.40 2.50 1d7yA1 GLN 358 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 1d7yA1 GLN 358 HE21 0.01 0.04 -0.08 -0.04 6.97 6.90 1d7yA1 GLN 358 HE22 0.01 -0.02 0.06 -0.04 7.69 7.70 1d7yA1 LYS 359 H 0.01 0.08 0.08 -0.55 8.42 8.04 1d7yA1 LYS 359 HA 0.01 0.02 0.35 -0.75 4.32 3.94 1d7yA1 LYS 359 HB2 0.01 0.24 0.24 -0.04 1.87 2.31 1d7yA1 LYS 359 HB3 0.00 0.02 0.20 -0.04 1.79 1.98 1d7yA1 LYS 359 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1d7yA1 LYS 359 HG3 0.01 0.01 -0.26 -0.04 1.46 1.17 1d7yA1 LYS 359 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1d7yA1 LYS 359 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 1d7yA1 LYS 359 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1d7yA1 LYS 359 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1d7yA1 GLY 360 H 0.00 -0.02 -0.11 -0.55 8.43 7.76 1d7yA1 GLY 360 HA2 0.00 -0.04 0.27 -0.51 4.01 3.73 1d7yA1 GLY 360 HA3 0.00 0.16 0.46 -0.51 4.01 4.13 1d7yA1 ARG 361 H 0.00 0.24 -0.83 -0.55 8.46 7.32 1d7yA1 ARG 361 HA -0.00 0.37 0.94 -0.75 4.34 4.90 1d7yA1 ARG 361 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 1d7yA1 ARG 361 HB3 0.00 -0.05 0.07 -0.04 1.80 1.79 1d7yA1 ARG 361 HG2 -0.00 0.03 -0.16 -0.04 1.67 1.49 1d7yA1 ARG 361 HG3 -0.00 0.44 -0.01 -0.04 1.67 2.06 1d7yA1 ARG 361 HD2 -0.00 0.09 0.10 -0.04 3.22 3.37 1d7yA1 ARG 361 HD3 0.00 -0.08 0.04 -0.04 3.22 3.14 1d7yA1 ILE 362 H -0.00 0.63 0.17 -0.55 8.25 8.49 1d7yA1 ILE 362 HA 0.00 0.07 0.58 -0.75 4.18 4.08 1d7yA1 ILE 362 HB -0.01 0.07 0.02 -0.04 1.89 1.92 1d7yA1 ILE 362 HG12 -0.00 -0.04 -0.10 -0.04 1.49 1.31 1d7yA1 ILE 362 HG13 -0.01 0.10 -0.08 -0.04 1.21 1.18 1d7yA1 ILE 362 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1d7yA1 ILE 362 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.70 1d7yA1 VAL 363 H 0.01 0.54 0.36 -0.55 8.24 8.60 1d7yA1 VAL 363 HA 0.01 0.27 1.00 -0.75 4.13 4.66 1d7yA1 VAL 363 HB 0.02 -0.09 0.13 -0.04 2.12 2.14 1d7yA1 VAL 363 HG13 0.01 0.04 -0.14 -0.04 0.97 0.85 1d7yA1 VAL 363 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.63 1d7yA1 GLY 364 H 0.02 0.28 0.26 -0.55 8.43 8.44 1d7yA1 GLY 364 HA2 0.05 0.15 0.60 -0.51 4.01 4.29 1d7yA1 GLY 364 HA3 0.05 0.30 0.39 -0.51 4.01 4.24 1d7yA1 ALA 365 H 0.08 0.71 0.32 -0.55 8.40 8.97 1d7yA1 ALA 365 HA 0.06 0.24 0.83 -0.75 4.34 4.71 1d7yA1 ALA 365 HB3 0.02 0.00 -0.06 -0.04 1.41 1.34 1d7yA1 THR 366 H 0.07 0.64 0.40 -0.55 8.28 8.83 1d7yA1 THR 366 HA 0.05 0.36 1.18 -0.75 4.39 5.23 1d7yA1 THR 366 HB 0.05 -0.10 0.12 -0.04 4.32 4.35 1d7yA1 THR 366 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.95 1d7yA1 CYS 367 H -0.13 0.70 0.40 -0.55 8.50 8.92 1d7yA1 CYS 367 HA -0.14 0.28 1.10 -0.75 4.58 5.07 1d7yA1 CYS 367 HB2 -0.19 -0.05 0.09 -0.04 2.97 2.79 1d7yA1 CYS 367 HB3 -0.11 -0.11 -0.15 -0.04 2.97 2.55 1d7yA1 VAL 368 H -0.42 0.75 0.24 -0.55 8.24 8.26 1d7yA1 VAL 368 HA -0.26 0.29 1.06 -0.75 4.13 4.46 1d7yA1 VAL 368 HB -1.22 -0.08 0.11 -0.04 2.12 0.89 1d7yA1 VAL 368 HG13 -0.22 0.02 -0.18 -0.04 0.97 0.55 1d7yA1 VAL 368 HG23 -0.52 -0.02 -0.20 -0.04 0.95 0.17 1d7yA1 ASN 369 H -0.15 0.60 0.28 -0.55 8.53 8.72 1d7yA1 ASN 369 HA -0.09 -0.04 0.41 -0.75 4.76 4.29 1d7yA1 ASN 369 HB2 -0.09 0.29 0.15 -0.04 2.88 3.19 1d7yA1 ASN 369 HB3 -0.05 -0.01 0.30 -0.04 2.79 2.99 1d7yA1 ASN 369 HD21 -0.04 0.08 0.10 -0.04 7.03 7.14 1d7yA1 ASN 369 HD22 -0.02 0.49 0.04 -0.04 7.74 8.21 1d7yA1 ASN 370 H -0.12 0.06 -0.32 -0.55 8.53 7.60 1d7yA1 ASN 370 HA -0.05 0.19 0.65 -0.75 4.76 4.79 1d7yA1 ASN 370 HB2 -0.11 0.25 -0.37 -0.04 2.88 2.61 1d7yA1 ASN 370 HB3 -0.07 -0.10 0.06 -0.04 2.79 2.65 1d7yA1 ASN 370 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.88 1d7yA1 ASN 370 HD22 -0.04 0.04 -0.32 -0.04 7.74 7.38 1d7yA1 ALA 371 H -0.07 0.24 -0.02 -0.55 8.40 8.01 1d7yA1 ALA 371 HA -0.04 0.04 0.33 -0.75 4.34 3.91 1d7yA1 ALA 371 HB3 -0.07 0.04 0.04 -0.04 1.41 1.39 1d7yA1 ARG 372 H -0.03 0.12 -0.42 -0.55 8.46 7.58 1d7yA1 ARG 372 HA -0.02 0.10 0.38 -0.75 4.34 4.05 1d7yA1 ARG 372 HB2 -0.02 -0.00 0.04 -0.04 1.90 1.88 1d7yA1 ARG 372 HB3 -0.02 0.02 -0.08 -0.04 1.80 1.68 1d7yA1 ARG 372 HG2 -0.02 0.01 0.05 -0.04 1.67 1.67 1d7yA1 ARG 372 HG3 -0.02 -0.01 -0.00 -0.04 1.67 1.60 1d7yA1 ARG 372 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.19 1d7yA1 ARG 372 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 1d7yA1 ASP 373 H 0.00 0.40 -0.20 -0.55 8.40 8.06 1d7yA1 ASP 373 HA -0.01 0.05 0.56 -0.75 4.63 4.48 1d7yA1 ASP 373 HB2 0.01 0.16 0.07 -0.04 2.71 2.92 1d7yA1 ASP 373 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.64 1d7yA1 PHE 374 H 0.12 0.19 -0.26 -0.55 8.34 7.84 1d7yA1 PHE 374 HA -0.10 0.05 0.24 -0.75 4.62 4.06 1d7yA1 PHE 374 HB2 -0.11 -0.05 0.04 -0.04 3.15 2.99 1d7yA1 PHE 374 HB3 -0.16 0.07 0.03 -0.04 3.06 2.96 1d7yA1 PHE 374 HD2 -0.22 0.01 -0.15 -0.04 7.28 6.87 1d7yA1 PHE 374 HE2 -0.45 0.05 -0.23 -0.04 7.38 6.71 1d7yA1 PHE 374 HZ 0.08 0.06 -0.32 -0.04 7.32 7.10 1d7yA1 ALA 375 H -0.02 0.26 -0.20 -0.55 8.40 7.89 1d7yA1 ALA 375 HA -0.25 0.03 0.32 -0.75 4.34 3.68 1d7yA1 ALA 375 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 1d7yA1 PRO 376 HA -0.08 0.09 0.37 -0.51 4.44 4.31 1d7yA1 PRO 376 HB2 -0.05 0.02 -0.27 -0.04 2.28 1.94 1d7yA1 PRO 376 HB3 -0.05 0.02 -0.13 -0.04 2.02 1.82 1d7yA1 PRO 376 HG2 -0.05 0.20 0.08 -0.04 2.03 2.22 1d7yA1 PRO 376 HG3 -0.04 -0.05 0.03 -0.04 2.03 1.93 1d7yA1 PRO 376 HD2 -0.06 -0.05 -0.44 -0.04 3.68 3.10 1d7yA1 PRO 376 HD3 -0.06 0.13 0.07 -0.04 3.65 3.75 1d7yA1 LEU 377 H -0.12 0.56 -0.23 -0.55 8.37 8.03 1d7yA1 LEU 377 HA -0.09 -0.01 0.33 -0.75 4.35 3.83 1d7yA1 LEU 377 HB2 -0.15 0.14 0.06 -0.04 1.64 1.65 1d7yA1 LEU 377 HB3 -0.11 -0.04 -0.10 -0.04 1.64 1.35 1d7yA1 LEU 377 HG -0.04 -0.04 -0.00 -0.04 1.64 1.52 1d7yA1 LEU 377 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 1d7yA1 LEU 377 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1d7yA1 ARG 378 H -0.35 0.56 -0.30 -0.55 8.46 7.81 1d7yA1 ARG 378 HA -0.28 0.01 0.40 -0.75 4.34 3.72 1d7yA1 ARG 378 HB2 -0.42 0.20 0.14 -0.04 1.90 1.78 1d7yA1 ARG 378 HB3 -0.35 -0.05 -0.03 -0.04 1.80 1.33 1d7yA1 ARG 378 HG2 -0.86 -0.06 -0.07 -0.04 1.67 0.63 1d7yA1 ARG 378 HG3 -1.39 0.08 -0.10 -0.04 1.67 0.22 1d7yA1 ARG 378 HD2 -0.52 0.01 -0.07 -0.04 3.22 2.60 1d7yA1 ARG 378 HD3 -1.13 -0.07 -0.11 -0.04 3.22 1.87 1d7yA1 ARG 379 H -0.16 0.38 -0.22 -0.55 8.46 7.90 1d7yA1 ARG 379 HA -0.08 0.04 0.45 -0.75 4.34 4.00 1d7yA1 ARG 379 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.81 1d7yA1 ARG 379 HB3 -0.08 0.13 0.22 -0.04 1.80 2.02 1d7yA1 ARG 379 HG2 -0.05 0.01 -0.08 -0.04 1.67 1.51 1d7yA1 ARG 379 HG3 -0.05 -0.01 -0.37 -0.04 1.67 1.21 1d7yA1 ARG 379 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.12 1d7yA1 ARG 379 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.09 1d7yA1 LEU 380 H -0.08 0.60 -0.03 -0.55 8.37 8.30 1d7yA1 LEU 380 HA -0.04 0.02 0.37 -0.75 4.35 3.95 1d7yA1 LEU 380 HB2 -0.06 0.10 0.10 -0.04 1.64 1.75 1d7yA1 LEU 380 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.48 1d7yA1 LEU 380 HG -0.05 0.12 -0.05 -0.04 1.64 1.62 1d7yA1 LEU 380 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.69 1d7yA1 LEU 380 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.69 1d7yA1 LEU 381 H -0.08 0.50 -0.32 -0.55 8.37 7.92 1d7yA1 LEU 381 HA -0.03 0.10 0.36 -0.75 4.35 4.03 1d7yA1 LEU 381 HB2 -0.09 0.13 0.15 -0.04 1.64 1.79 1d7yA1 LEU 381 HB3 -0.04 0.00 -0.11 -0.04 1.64 1.45 1d7yA1 LEU 381 HG -0.03 -0.05 -0.24 -0.04 1.64 1.28 1d7yA1 LEU 381 HD13 -0.03 -0.03 -0.28 -0.04 0.93 0.56 1d7yA1 LEU 381 HD23 0.00 0.02 -0.25 -0.04 0.89 0.61 1d7yA1 ALA 382 H -0.06 0.42 -0.27 -0.55 8.40 7.95 1d7yA1 ALA 382 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 1d7yA1 ALA 382 HB3 -0.03 0.03 0.14 -0.04 1.41 1.51 1d7yA1 VAL 383 H -0.03 0.33 -0.27 -0.55 8.24 7.73 1d7yA1 VAL 383 HA -0.01 0.17 0.74 -0.75 4.13 4.27 1d7yA1 VAL 383 HB -0.01 -0.03 0.14 -0.04 2.12 2.18 1d7yA1 VAL 383 HG13 -0.02 0.04 -0.01 -0.04 0.97 0.94 1d7yA1 VAL 383 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 1d7yA1 GLY 384 H -0.02 0.38 -0.36 -0.55 8.43 7.88 1d7yA1 GLY 384 HA2 -0.01 0.10 0.36 -0.51 4.01 3.96 1d7yA1 GLY 384 HA3 -0.01 0.00 0.42 -0.51 4.01 3.91 1d7yA1 ALA 385 H -0.02 0.33 -0.14 -0.55 8.40 8.03 1d7yA1 ALA 385 HA -0.01 0.02 0.26 -0.75 4.34 3.86 1d7yA1 ALA 385 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.36 1d7yA1 LYS 386 H -0.01 0.08 0.02 -0.55 8.42 7.96 1d7yA1 LYS 386 HA -0.00 0.37 0.88 -0.75 4.32 4.81 1d7yA1 LYS 386 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.89 1d7yA1 LYS 386 HB3 -0.00 -0.09 0.17 -0.04 1.79 1.83 1d7yA1 LYS 386 HG2 -0.00 -0.11 -0.48 -0.04 1.46 0.83 1d7yA1 LYS 386 HG3 -0.00 0.15 -0.18 -0.04 1.46 1.38 1d7yA1 LYS 386 HD2 -0.00 0.10 -0.03 -0.04 1.69 1.72 1d7yA1 LYS 386 HD3 -0.00 -0.08 -0.00 -0.04 1.68 1.55 1d7yA1 LYS 386 HE2 0.00 0.15 0.03 -0.04 2.99 3.13 1d7yA1 LYS 386 HE3 0.00 -0.04 0.03 -0.04 2.99 2.93 1d7yA1 PRO 387 HA -0.01 0.11 0.55 -0.51 4.44 4.58 1d7yA1 PRO 387 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 1d7yA1 PRO 387 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 1d7yA1 PRO 387 HG2 -0.01 0.02 -0.18 -0.04 2.03 1.82 1d7yA1 PRO 387 HG3 -0.01 0.03 -0.10 -0.04 2.03 1.90 1d7yA1 PRO 387 HD2 -0.00 0.20 -0.02 -0.04 3.68 3.82 1d7yA1 PRO 387 HD3 -0.01 0.06 -0.38 -0.04 3.65 3.28 1d7yA1 ASP 388 H -0.00 0.12 0.12 -0.55 8.40 8.08 1d7yA1 ASP 388 HA -0.00 0.12 0.49 -0.75 4.63 4.48 1d7yA1 ASP 388 HB2 -0.00 0.14 0.17 -0.04 2.71 2.97 1d7yA1 ASP 388 HB3 -0.00 -0.10 0.19 -0.04 2.70 2.74 1d7yA1 ARG 389 H -0.00 0.23 0.21 -0.55 8.46 8.35 1d7yA1 ARG 389 HA 0.00 0.12 0.30 -0.75 4.34 4.01 1d7yA1 ARG 389 HB2 0.00 0.08 0.11 -0.04 1.90 2.05 1d7yA1 ARG 389 HB3 0.00 -0.04 0.10 -0.04 1.80 1.81 1d7yA1 ARG 389 HG2 0.00 0.00 -0.19 -0.04 1.67 1.44 1d7yA1 ARG 389 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 1d7yA1 ARG 389 HD2 0.00 0.00 -0.03 -0.04 3.22 3.16 1d7yA1 ARG 389 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1d7yA1 ALA 390 H -0.00 0.04 -0.26 -0.55 8.40 7.63 1d7yA1 ALA 390 HA -0.00 0.15 0.52 -0.75 4.34 4.26 1d7yA1 ALA 390 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1d7yA1 ALA 391 H -0.00 0.00 -0.12 -0.55 8.40 7.74 1d7yA1 ALA 391 HA -0.00 0.08 0.35 -0.75 4.34 4.02 1d7yA1 ALA 391 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1d7yA1 LEU 392 H -0.00 0.48 -0.44 -0.55 8.37 7.86 1d7yA1 LEU 392 HA -0.00 -0.01 0.28 -0.75 4.35 3.86 1d7yA1 LEU 392 HB2 -0.00 0.20 -0.08 -0.04 1.64 1.72 1d7yA1 LEU 392 HB3 0.00 0.04 -0.17 -0.04 1.64 1.48 1d7yA1 LEU 392 HG 0.00 -0.03 -0.12 -0.04 1.64 1.46 1d7yA1 LEU 392 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1d7yA1 LEU 392 HD23 0.00 0.00 -0.23 -0.04 0.89 0.62 1d7yA1 ALA 393 H 0.00 0.20 -0.37 -0.55 8.40 7.68 1d7yA1 ALA 393 HA 0.00 0.02 0.46 -0.75 4.34 4.07 1d7yA1 ALA 393 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1d7yA1 ASP 394 H 0.00 0.50 -0.00 -0.55 8.40 8.35 1d7yA1 ASP 394 HA 0.00 0.12 0.67 -0.75 4.63 4.67 1d7yA1 ASP 394 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.66 1d7yA1 ASP 394 HB3 -0.00 0.03 0.06 -0.04 2.70 2.75 1d7yA1 PRO 395 HA 0.00 0.05 0.37 -0.51 4.44 4.35 1d7yA1 PRO 395 HB2 -0.00 -0.02 0.20 -0.04 2.28 2.42 1d7yA1 PRO 395 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 1d7yA1 PRO 395 HG2 0.00 0.00 0.13 -0.04 2.03 2.12 1d7yA1 PRO 395 HG3 0.00 0.02 0.15 -0.04 2.03 2.16 1d7yA1 PRO 395 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1d7yA1 PRO 395 HD3 0.00 0.25 0.31 -0.04 3.65 4.17 1d7yA1 ALA 396 H -0.00 0.28 0.34 -0.55 8.40 8.47 1d7yA1 ALA 396 HA -0.00 0.09 0.73 -0.75 4.34 4.40 1d7yA1 ALA 396 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 1d7yA1 THR 397 H -0.01 0.17 0.12 -0.55 8.28 8.01 1d7yA1 THR 397 HA -0.01 0.21 0.88 -0.75 4.39 4.71 1d7yA1 THR 397 HB -0.01 0.06 0.18 -0.04 4.32 4.50 1d7yA1 THR 397 HG23 -0.01 -0.29 -0.08 -0.04 1.22 0.80 1d7yA1 ASP 398 H -0.01 0.28 0.12 -0.55 8.40 8.24 1d7yA1 ASP 398 HA -0.02 0.10 0.35 -0.75 4.63 4.31 1d7yA1 ASP 398 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.74 1d7yA1 ASP 398 HB3 -0.03 0.01 -0.06 -0.04 2.70 2.58 1d7yA1 LEU 399 H -0.02 0.11 -0.12 -0.55 8.37 7.79 1d7yA1 LEU 399 HA -0.03 0.09 0.35 -0.75 4.35 4.00 1d7yA1 LEU 399 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.66 1d7yA1 LEU 399 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.56 1d7yA1 LEU 399 HG -0.03 0.03 0.03 -0.04 1.64 1.64 1d7yA1 LEU 399 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1d7yA1 LEU 399 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1d7yA1 ARG 400 H -0.02 0.04 -0.52 -0.55 8.46 7.41 1d7yA1 ARG 400 HA -0.01 0.10 0.40 -0.75 4.34 4.07 1d7yA1 LYS 401 H -0.01 0.46 0.07 -0.55 8.42 8.38 1d7yA1 LYS 401 HA -0.01 0.01 0.37 -0.75 4.32 3.93 1d7yA1 LEU 402 H -0.02 0.80 -0.29 -0.55 8.37 8.31 1d7yA1 LEU 402 HA -0.03 -0.04 0.29 -0.75 4.35 3.82 1d7yA1 ALA 403 H -0.02 0.37 -0.21 -0.55 8.40 7.99 1d7yA1 ALA 403 HA -0.02 -0.01 0.35 -0.75 4.34 3.91 1d7yA1 ALA 403 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1d7yA1 ALA 404 H -0.01 0.44 -0.12 -0.55 8.40 8.17 1d7yA1 ALA 404 HA -0.01 -0.04 0.35 -0.75 4.34 3.89 1d7yA1 ALA 404 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 1d7yA1 ALA 405 H -0.01 0.32 -0.10 -0.55 8.40 8.06 1d7yA1 ALA 405 HA -0.01 0.03 0.24 -0.75 4.34 3.85 1d7yA1 ALA 405 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38