============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 6 0.840 10.335 56.591 31.909 -99.200 -91.000 PHE 17 1.000 14.023 68.591 38.735 -99.200 -91.000 HIS 20 0.900 11.130 72.437 45.313 -99.200 -91.000 HIS 43 0.900 19.334 51.370 42.520 -99.200 -91.000 HIS 45 0.900 25.086 59.594 39.404 -99.200 -91.000 PHE 48 1.000 22.074 59.531 46.809 -99.200 -91.000 TYR 53 0.840 19.113 67.341 39.527 -99.200 -91.000 TRP 61 1.040 26.450 75.716 42.505 -99.200 -91.000 TRP6 61 1.020 28.516 76.863 42.629 -99.200 -91.000 PHE 77 1.000 34.459 72.935 18.131 -99.200 -91.000 PHE 86 1.000 20.176 71.889 36.912 -99.200 -91.000 HIS 116 0.900 25.888 74.602 37.926 -99.200 -91.000 HIS 117 0.900 25.825 65.395 33.289 -99.200 -91.000 PHE 118 1.000 23.656 66.515 41.947 -99.200 -91.000 TRP 122 1.040 22.792 55.619 31.865 -99.200 -91.000 TRP6 122 1.020 20.476 55.717 31.400 -99.200 -91.000 PHE 128 1.000 23.659 62.759 20.288 -99.200 -91.000 HIS 148 0.900 49.943 56.197 39.582 -99.200 -91.000 PHE 155 1.000 43.537 64.664 37.176 -99.200 -91.000 PHE 162 1.000 31.650 53.806 22.001 -99.200 -91.000 PHE 174 1.000 32.751 53.359 27.595 -99.200 -91.000 HIS 183 0.900 31.176 62.744 46.710 -99.200 -91.000 PHE 224 1.000 39.437 53.174 34.988 -99.200 -91.000 HIS 227 0.900 50.158 53.231 34.766 -99.200 -91.000 PHE 248 1.000 41.471 72.962 33.346 -99.200 -91.000 PHE 250 1.000 42.158 72.623 38.648 -99.200 -91.000 PHE 252 1.000 33.165 73.413 40.765 -99.200 -91.000 TRP 254 1.040 29.597 73.320 45.222 -99.200 -91.000 TRP6 254 1.020 30.230 71.061 45.546 -99.200 -91.000 HIS 257 0.900 26.864 80.356 45.633 -99.200 -91.000 TRP 264 1.040 29.773 77.387 36.649 -99.200 -91.000 TRP6 264 1.020 31.089 79.164 37.494 -99.200 -91.000 HIS 281 0.900 24.717 48.544 5.795 -99.200 -91.000 PHE 282 1.000 29.605 50.927 14.755 -99.200 -91.000 HIS 294 0.900 25.671 37.802 23.750 -99.200 -91.000 TYR 307 0.840 20.196 48.884 27.038 -99.200 -91.000 HIS 316 0.900 6.573 42.802 36.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cwhA1 THR 10 HA 0.01 -0.51 0.35 -0.75 4.39 3.49 2cwhA1 THR 10 HB 0.02 0.00 -0.02 -0.04 4.32 4.27 2cwhA1 THR 10 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.16 2cwhA1 GLN 11 H 0.02 0.58 0.27 -0.55 8.47 8.80 2cwhA1 GLN 11 HA 0.02 0.18 0.74 -0.75 4.36 4.54 2cwhA1 GLN 11 HB2 0.02 -0.09 -0.18 -0.04 2.15 1.86 2cwhA1 GLN 11 HB3 0.02 -0.00 -0.08 -0.04 2.02 1.91 2cwhA1 GLN 11 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 2cwhA1 GLN 11 HG3 0.02 -0.29 0.18 -0.04 2.39 2.26 2cwhA1 GLN 11 HE21 0.01 0.01 0.03 -0.04 6.97 6.97 2cwhA1 GLN 11 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 2cwhA1 THR 12 H 0.03 0.23 0.14 -0.55 8.28 8.13 2cwhA1 THR 12 HA 0.04 0.27 0.80 -0.75 4.39 4.75 2cwhA1 THR 12 HB 0.03 -0.06 0.04 -0.04 4.32 4.29 2cwhA1 THR 12 HG23 0.05 0.01 -0.24 -0.04 1.22 1.00 2cwhA1 VAL 13 H 0.05 0.68 0.22 -0.55 8.24 8.64 2cwhA1 VAL 13 HA 0.03 0.16 0.95 -0.75 4.13 4.51 2cwhA1 VAL 13 HB 0.03 0.00 -0.10 -0.04 2.12 2.02 2cwhA1 VAL 13 HG13 0.05 0.02 -0.04 -0.04 0.97 0.97 2cwhA1 VAL 13 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 2cwhA1 SER 14 H 0.04 0.14 0.14 -0.55 8.46 8.24 2cwhA1 SER 14 HA 0.08 0.15 0.56 -0.75 4.49 4.53 2cwhA1 SER 14 HB2 0.06 0.10 0.15 -0.04 3.95 4.21 2cwhA1 SER 14 HB3 0.04 0.11 0.12 -0.04 3.93 4.16 2cwhA1 TYR 15 H 0.19 0.26 0.19 -0.55 8.29 8.38 2cwhA1 TYR 15 HA 0.04 0.07 0.40 -0.75 4.56 4.32 2cwhA1 TYR 15 HB2 0.03 0.07 0.10 -0.04 3.06 3.22 2cwhA1 TYR 15 HB3 0.02 0.05 0.15 -0.04 2.98 3.16 2cwhA1 TYR 15 HD2 0.04 0.02 -0.04 -0.04 7.15 7.12 2cwhA1 TYR 15 HE2 0.05 -0.01 -0.28 -0.04 6.85 6.56 2cwhA1 PRO 16 HA -0.24 0.09 0.42 -0.51 4.44 4.20 2cwhA1 PRO 16 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.24 2cwhA1 PRO 16 HB3 -0.03 0.07 0.07 -0.04 2.02 2.10 2cwhA1 PRO 16 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.97 2cwhA1 PRO 16 HG3 0.03 0.13 0.04 -0.04 2.03 2.19 2cwhA1 PRO 16 HD2 0.11 -0.06 0.07 -0.04 3.68 3.76 2cwhA1 PRO 16 HD3 0.16 0.20 0.12 -0.04 3.65 4.08 2cwhA1 GLN 17 H -0.01 0.13 -0.43 -0.55 8.47 7.62 2cwhA1 GLN 17 HA -0.02 0.09 0.45 -0.75 4.36 4.13 2cwhA1 GLN 17 HB2 0.01 0.07 0.10 -0.04 2.15 2.28 2cwhA1 GLN 17 HB3 0.00 0.03 0.01 -0.04 2.02 2.03 2cwhA1 GLN 17 HG2 0.00 0.05 0.01 -0.04 2.40 2.43 2cwhA1 GLN 17 HG3 0.01 -0.06 0.02 -0.04 2.39 2.33 2cwhA1 GLN 17 HE21 0.01 0.05 0.03 -0.04 6.97 7.02 2cwhA1 GLN 17 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2cwhA1 LEU 18 H -0.01 0.56 -0.15 -0.55 8.37 8.22 2cwhA1 LEU 18 HA -0.00 0.02 0.40 -0.75 4.35 4.02 2cwhA1 LEU 18 HB2 0.05 0.05 0.02 -0.04 1.64 1.71 2cwhA1 LEU 18 HB3 0.02 0.13 0.12 -0.04 1.64 1.87 2cwhA1 LEU 18 HG 0.04 -0.02 -0.14 -0.04 1.64 1.47 2cwhA1 LEU 18 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 2cwhA1 LEU 18 HD23 0.11 0.00 -0.02 -0.04 0.89 0.94 2cwhA1 ILE 19 H -0.16 0.46 -0.19 -0.55 8.25 7.81 2cwhA1 ILE 19 HA -0.08 0.06 0.31 -0.75 4.18 3.73 2cwhA1 ILE 19 HB -0.19 0.12 0.09 -0.04 1.89 1.87 2cwhA1 ILE 19 HG12 -0.28 -0.00 -0.06 -0.04 1.49 1.11 2cwhA1 ILE 19 HG13 -0.59 0.21 0.02 -0.04 1.21 0.80 2cwhA1 ILE 19 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.55 2cwhA1 ILE 19 HD13 -0.63 -0.02 -0.07 -0.04 0.88 0.12 2cwhA1 ASP 20 H -0.07 0.45 -0.20 -0.55 8.40 8.03 2cwhA1 ASP 20 HA -0.03 0.01 0.37 -0.75 4.63 4.23 2cwhA1 ASP 20 HB2 -0.03 0.09 0.14 -0.04 2.71 2.87 2cwhA1 ASP 20 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 2cwhA1 LEU 21 H -0.03 0.52 -0.21 -0.55 8.37 8.10 2cwhA1 LEU 21 HA -0.02 0.05 0.41 -0.75 4.35 4.03 2cwhA1 LEU 21 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 2cwhA1 LEU 21 HB3 -0.02 0.04 0.13 -0.04 1.64 1.75 2cwhA1 LEU 21 HG -0.03 0.01 -0.21 -0.04 1.64 1.36 2cwhA1 LEU 21 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2cwhA1 LEU 21 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.74 2cwhA1 LEU 22 H -0.03 0.63 -0.08 -0.55 8.37 8.34 2cwhA1 LEU 22 HA -0.14 0.03 0.44 -0.75 4.35 3.92 2cwhA1 LEU 22 HB2 0.03 0.08 0.15 -0.04 1.64 1.85 2cwhA1 LEU 22 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 2cwhA1 LEU 22 HG -0.01 0.28 0.09 -0.04 1.64 1.96 2cwhA1 LEU 22 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.85 2cwhA1 LEU 22 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 2cwhA1 ARG 23 H 0.01 0.60 -0.19 -0.55 8.46 8.33 2cwhA1 ARG 23 HA 0.15 0.02 0.37 -0.75 4.34 4.12 2cwhA1 ARG 23 HB2 0.01 0.02 0.04 -0.04 1.90 1.92 2cwhA1 ARG 23 HB3 0.00 0.11 0.11 -0.04 1.80 1.99 2cwhA1 ARG 23 HG2 0.02 -0.00 -0.27 -0.04 1.67 1.38 2cwhA1 ARG 23 HG3 0.01 -0.08 -0.22 -0.04 1.67 1.33 2cwhA1 ARG 23 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.14 2cwhA1 ARG 23 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.08 2cwhA1 ARG 24 H -0.00 0.49 -0.23 -0.55 8.46 8.17 2cwhA1 ARG 24 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 2cwhA1 ARG 24 HB2 -0.01 0.06 0.16 -0.04 1.90 2.07 2cwhA1 ARG 24 HB3 -0.01 0.10 0.11 -0.04 1.80 1.96 2cwhA1 ARG 24 HG2 -0.00 0.06 0.00 -0.04 1.67 1.69 2cwhA1 ARG 24 HG3 -0.00 -0.09 0.05 -0.04 1.67 1.58 2cwhA1 ARG 24 HD2 -0.01 0.03 0.01 -0.04 3.22 3.22 2cwhA1 ARG 24 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2cwhA1 ILE 25 H -0.06 0.36 -0.22 -0.55 8.25 7.77 2cwhA1 ILE 25 HA 0.03 0.17 0.28 -0.75 4.18 3.91 2cwhA1 ILE 25 HB -0.37 0.06 0.14 -0.04 1.89 1.68 2cwhA1 ILE 25 HG12 -0.06 0.00 -0.32 -0.04 1.49 1.07 2cwhA1 ILE 25 HG13 -0.08 0.23 0.04 -0.04 1.21 1.36 2cwhA1 ILE 25 HG23 -0.39 -0.02 -0.19 -0.04 0.93 0.29 2cwhA1 ILE 25 HD13 -0.14 -0.03 -0.04 -0.04 0.88 0.62 2cwhA1 PHE 26 H -0.08 0.51 -0.15 -0.55 8.34 8.07 2cwhA1 PHE 26 HA -0.01 0.03 0.35 -0.75 4.62 4.24 2cwhA1 PHE 26 HB2 -0.08 0.11 0.15 -0.04 3.15 3.29 2cwhA1 PHE 26 HB3 -0.08 -0.08 -0.05 -0.04 3.06 2.80 2cwhA1 PHE 26 HD2 -0.16 0.07 -0.08 -0.04 7.28 7.06 2cwhA1 PHE 26 HE2 -0.46 -0.03 -0.20 -0.04 7.38 6.65 2cwhA1 PHE 26 HZ -0.89 -0.03 -0.11 -0.04 7.32 6.24 2cwhA1 VAL 27 H 0.11 0.50 -0.17 -0.55 8.24 8.14 2cwhA1 VAL 27 HA 0.06 0.12 0.35 -0.75 4.13 3.91 2cwhA1 VAL 27 HB 0.03 0.12 0.16 -0.04 2.12 2.39 2cwhA1 VAL 27 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 2cwhA1 VAL 27 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2cwhA1 VAL 28 H 0.05 0.68 -0.08 -0.55 8.24 8.34 2cwhA1 VAL 28 HA -0.04 -0.05 0.41 -0.75 4.13 3.69 2cwhA1 VAL 28 HB 0.07 0.13 0.20 -0.04 2.12 2.48 2cwhA1 VAL 28 HG13 -0.28 -0.01 -0.02 -0.04 0.97 0.62 2cwhA1 VAL 28 HG23 -0.01 0.05 0.08 -0.04 0.95 1.03 2cwhA1 HIS 29 H 0.19 0.32 -0.49 -0.55 8.41 7.88 2cwhA1 HIS 29 HA 0.01 0.18 0.90 -0.75 4.63 4.97 2cwhA1 HIS 29 HB2 0.03 -0.00 0.12 -0.04 3.26 3.37 2cwhA1 HIS 29 HB3 0.03 -0.08 0.21 -0.04 3.20 3.32 2cwhA1 HIS 29 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 2cwhA1 HIS 29 HE1 -0.05 0.19 0.07 -0.04 7.75 7.91 2cwhA1 GLY 30 H 0.04 0.46 -0.37 -0.55 8.43 8.01 2cwhA1 GLY 30 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 2cwhA1 GLY 30 HA3 0.05 0.08 0.54 -0.51 4.01 4.18 2cwhA1 THR 31 H 0.11 0.49 -0.08 -0.55 8.28 8.25 2cwhA1 THR 31 HA 0.05 0.00 0.50 -0.75 4.39 4.19 2cwhA1 THR 31 HB -0.00 -0.05 0.13 -0.04 4.32 4.35 2cwhA1 THR 31 HG23 0.13 0.02 -0.04 -0.04 1.22 1.29 2cwhA1 SER 32 H 0.00 0.49 0.30 -0.55 8.46 8.71 2cwhA1 SER 32 HA -0.00 0.19 0.51 -0.75 4.49 4.43 2cwhA1 SER 32 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.07 2cwhA1 SER 32 HB3 -0.01 0.12 0.22 -0.04 3.93 4.22 2cwhA1 PRO 33 HA -0.00 0.13 0.43 -0.51 4.44 4.49 2cwhA1 PRO 33 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2cwhA1 PRO 33 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2cwhA1 PRO 33 HG2 -0.01 0.05 0.09 -0.04 2.03 2.13 2cwhA1 PRO 33 HG3 -0.00 0.12 0.08 -0.04 2.03 2.19 2cwhA1 PRO 33 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2cwhA1 PRO 33 HD3 -0.00 0.23 0.24 -0.04 3.65 4.08 2cwhA1 GLU 34 H -0.02 0.18 -0.14 -0.55 8.60 8.07 2cwhA1 GLU 34 HA -0.03 0.08 0.38 -0.75 4.29 3.96 2cwhA1 GLU 34 HB2 -0.02 0.03 0.05 -0.04 2.09 2.10 2cwhA1 GLU 34 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.96 2cwhA1 GLU 34 HG2 -0.02 0.07 0.02 -0.04 2.34 2.38 2cwhA1 GLU 34 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2cwhA1 VAL 35 H -0.04 0.14 -0.24 -0.55 8.24 7.56 2cwhA1 VAL 35 HA -0.09 0.01 0.45 -0.75 4.13 3.74 2cwhA1 VAL 35 HB -0.04 0.12 0.19 -0.04 2.12 2.34 2cwhA1 VAL 35 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.76 2cwhA1 VAL 35 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 2cwhA1 ALA 36 H -0.07 0.58 -0.28 -0.55 8.40 8.08 2cwhA1 ALA 36 HA -0.27 -0.02 0.36 -0.75 4.34 3.65 2cwhA1 ALA 36 HB3 0.04 0.08 0.04 -0.04 1.41 1.52 2cwhA1 ASP 37 H -0.07 0.51 -0.25 -0.55 8.40 8.04 2cwhA1 ASP 37 HA -0.05 0.02 0.39 -0.75 4.63 4.24 2cwhA1 ASP 37 HB2 -0.05 0.14 0.14 -0.04 2.71 2.89 2cwhA1 ASP 37 HB3 -0.05 -0.06 -0.03 -0.04 2.70 2.52 2cwhA1 VAL 38 H -0.12 0.45 -0.18 -0.55 8.24 7.85 2cwhA1 VAL 38 HA -0.09 0.04 0.39 -0.75 4.13 3.71 2cwhA1 VAL 38 HB -0.14 0.10 0.12 -0.04 2.12 2.16 2cwhA1 VAL 38 HG13 -0.11 -0.04 -0.32 -0.04 0.97 0.47 2cwhA1 VAL 38 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.88 2cwhA1 LEU 39 H -0.36 0.71 -0.05 -0.55 8.37 8.12 2cwhA1 LEU 39 HA -0.34 -0.03 0.44 -0.75 4.35 3.66 2cwhA1 LEU 39 HB2 -1.42 0.12 0.05 -0.04 1.64 0.35 2cwhA1 LEU 39 HB3 -1.28 -0.04 -0.02 -0.04 1.64 0.26 2cwhA1 LEU 39 HG -0.63 0.18 0.06 -0.04 1.64 1.21 2cwhA1 LEU 39 HD13 -1.59 0.00 -0.05 -0.04 0.93 -0.75 2cwhA1 LEU 39 HD23 -0.54 -0.04 -0.04 -0.04 0.89 0.22 2cwhA1 ALA 40 H -0.16 0.65 -0.21 -0.55 8.40 8.13 2cwhA1 ALA 40 HA 0.15 -0.02 0.35 -0.75 4.34 4.07 2cwhA1 ALA 40 HB3 0.05 0.06 0.05 -0.04 1.41 1.53 2cwhA1 GLU 41 H -0.06 0.54 -0.18 -0.55 8.60 8.35 2cwhA1 GLU 41 HA -0.04 -0.01 0.39 -0.75 4.29 3.88 2cwhA1 GLU 41 HB2 -0.04 0.03 0.09 -0.04 2.09 2.13 2cwhA1 GLU 41 HB3 -0.04 0.13 0.12 -0.04 1.99 2.15 2cwhA1 GLU 41 HG2 0.06 -0.03 -0.30 -0.04 2.34 2.02 2cwhA1 GLU 41 HG3 0.07 -0.05 -0.01 -0.04 2.34 2.31 2cwhA1 ASN 42 H -0.07 0.49 -0.24 -0.55 8.53 8.17 2cwhA1 ASN 42 HA -0.06 0.01 0.37 -0.75 4.76 4.32 2cwhA1 ASN 42 HB2 -0.11 0.08 0.08 -0.04 2.88 2.90 2cwhA1 ASN 42 HB3 -0.10 0.07 0.16 -0.04 2.79 2.88 2cwhA1 ASN 42 HD21 -0.19 -0.00 -0.08 -0.04 7.03 6.71 2cwhA1 ASN 42 HD22 -0.15 0.05 -0.08 -0.04 7.74 7.52 2cwhA1 CYS 43 H 0.01 0.76 -0.04 -0.55 8.50 8.69 2cwhA1 CYS 43 HA 0.10 0.08 0.42 -0.75 4.58 4.43 2cwhA1 CYS 43 HB2 0.14 0.08 0.08 -0.04 2.97 3.22 2cwhA1 CYS 43 HB3 0.11 0.06 0.06 -0.04 2.97 3.16 2cwhA1 ALA 44 H 0.08 0.68 -0.19 -0.55 8.40 8.42 2cwhA1 ALA 44 HA 0.14 -0.05 0.38 -0.75 4.34 4.05 2cwhA1 ALA 44 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 2cwhA1 SER 45 H 0.20 0.61 -0.28 -0.55 8.46 8.44 2cwhA1 SER 45 HA 0.29 -0.00 0.40 -0.75 4.49 4.41 2cwhA1 SER 45 HB2 0.08 0.15 0.17 -0.04 3.95 4.30 2cwhA1 SER 45 HB3 0.31 -0.10 -0.01 -0.04 3.93 4.09 2cwhA1 ALA 46 H 0.13 0.53 -0.18 -0.55 8.40 8.33 2cwhA1 ALA 46 HA 0.57 -0.03 0.39 -0.75 4.34 4.51 2cwhA1 ALA 46 HB3 0.12 0.02 0.03 -0.04 1.41 1.53 2cwhA1 GLN 47 H 0.16 0.50 -0.16 -0.55 8.47 8.43 2cwhA1 GLN 47 HA 0.10 -0.05 0.35 -0.75 4.36 4.01 2cwhA1 GLN 47 HB2 0.13 -0.04 0.16 -0.04 2.15 2.36 2cwhA1 GLN 47 HB3 0.14 0.16 0.09 -0.04 2.02 2.37 2cwhA1 GLN 47 HG2 0.11 0.00 -0.01 -0.04 2.40 2.46 2cwhA1 GLN 47 HG3 0.11 0.09 -0.07 -0.04 2.39 2.48 2cwhA1 GLN 47 HE21 0.27 -0.04 0.01 -0.04 6.97 7.18 2cwhA1 GLN 47 HE22 0.16 0.15 0.04 -0.04 7.69 8.00 2cwhA1 ARG 48 H 0.16 0.62 -0.13 -0.55 8.46 8.56 2cwhA1 ARG 48 HA 0.06 -0.00 0.37 -0.75 4.34 4.01 2cwhA1 ARG 48 HB2 0.06 -0.00 0.11 -0.04 1.90 2.02 2cwhA1 ARG 48 HB3 0.00 0.16 0.18 -0.04 1.80 2.10 2cwhA1 ARG 48 HG2 -0.11 0.01 -0.14 -0.04 1.67 1.38 2cwhA1 ARG 48 HG3 -0.18 -0.07 0.01 -0.04 1.67 1.40 2cwhA1 ARG 48 HD2 -0.39 0.00 -0.03 -0.04 3.22 2.76 2cwhA1 ARG 48 HD3 -1.27 -0.05 -0.02 -0.04 3.22 1.84 2cwhA1 ASP 49 H 0.11 0.40 -0.34 -0.55 8.40 8.03 2cwhA1 ASP 49 HA -0.10 0.14 0.54 -0.75 4.63 4.46 2cwhA1 ASP 49 HB2 0.15 0.06 0.11 -0.04 2.71 3.00 2cwhA1 ASP 49 HB3 -0.33 -0.14 0.10 -0.04 2.70 2.29 2cwhA1 GLY 50 H -0.02 0.43 -0.49 -0.55 8.43 7.80 2cwhA1 GLY 50 HA2 -0.30 0.05 0.31 -0.51 4.01 3.56 2cwhA1 GLY 50 HA3 -0.20 0.09 0.56 -0.51 4.01 3.95 2cwhA1 SER 51 H 0.02 0.69 -0.11 -0.55 8.46 8.52 2cwhA1 SER 51 HA 0.01 0.09 0.56 -0.75 4.49 4.39 2cwhA1 SER 51 HB2 0.31 0.04 0.12 -0.04 3.95 4.38 2cwhA1 SER 51 HB3 0.29 -0.13 0.06 -0.04 3.93 4.11 2cwhA1 HIS 52 H -0.34 0.57 -0.07 -0.55 8.41 8.02 2cwhA1 HIS 52 HA 0.06 0.01 0.23 -0.75 4.63 4.17 2cwhA1 HIS 52 HB2 -0.03 -0.03 0.09 -0.04 3.26 3.25 2cwhA1 HIS 52 HB3 -0.06 0.01 -0.01 -0.04 3.20 3.10 2cwhA1 HIS 52 HD2 -0.00 -0.03 0.10 -0.04 6.97 6.99 2cwhA1 HIS 52 HE1 0.02 0.05 0.04 -0.04 7.75 7.82 2cwhA1 SER 53 H 0.09 0.12 -0.16 -0.55 8.46 7.97 2cwhA1 SER 53 HA -0.23 0.16 0.37 -0.75 4.49 4.04 2cwhA1 SER 53 HB2 -0.13 -0.07 -0.03 -0.04 3.95 3.68 2cwhA1 SER 53 HB3 -0.07 0.03 -0.08 -0.04 3.93 3.77 2cwhA1 HIS 54 H 0.16 0.38 -0.52 -0.55 8.41 7.88 2cwhA1 HIS 54 HA 0.04 0.27 0.85 -0.75 4.63 5.04 2cwhA1 HIS 54 HB2 0.06 -0.03 -0.02 -0.04 3.26 3.23 2cwhA1 HIS 54 HB3 0.01 -0.10 0.19 -0.04 3.20 3.26 2cwhA1 HIS 54 HD2 -0.10 0.10 -0.33 -0.04 6.97 6.59 2cwhA1 HIS 54 HE1 0.06 -0.15 -0.13 -0.04 7.75 7.49 2cwhA1 GLY 55 H 0.15 0.21 -0.18 -0.55 8.43 8.08 2cwhA1 GLY 55 HA2 0.14 0.27 0.77 -0.51 4.01 4.69 2cwhA1 GLY 55 HA3 0.15 -0.02 0.28 -0.51 4.01 3.90 2cwhA1 ILE 56 H 0.13 0.18 0.10 -0.55 8.25 8.11 2cwhA1 ILE 56 HA 0.10 0.11 0.32 -0.75 4.18 3.95 2cwhA1 ILE 56 HB 0.05 0.05 0.06 -0.04 1.89 2.01 2cwhA1 ILE 56 HG12 0.12 -0.05 0.06 -0.04 1.49 1.58 2cwhA1 ILE 56 HG13 0.12 0.05 -0.22 -0.04 1.21 1.12 2cwhA1 ILE 56 HG23 0.07 0.01 -0.00 -0.04 0.93 0.97 2cwhA1 ILE 56 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 2cwhA1 PHE 57 H 0.24 0.05 -0.49 -0.55 8.34 7.59 2cwhA1 PHE 57 HA 0.01 0.05 0.35 -0.75 4.62 4.28 2cwhA1 PHE 57 HB2 0.02 -0.02 0.06 -0.04 3.15 3.16 2cwhA1 PHE 57 HB3 -0.03 0.04 -0.04 -0.04 3.06 2.98 2cwhA1 PHE 57 HD2 -0.09 0.09 -0.04 -0.04 7.28 7.20 2cwhA1 PHE 57 HE2 -0.05 -0.03 -0.01 -0.04 7.38 7.25 2cwhA1 PHE 57 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 2cwhA1 ARG 58 H 0.06 0.45 -0.46 -0.55 8.46 7.96 2cwhA1 ARG 58 HA -0.31 0.10 0.55 -0.75 4.34 3.93 2cwhA1 ARG 58 HB2 0.04 0.14 -0.03 -0.04 1.90 2.01 2cwhA1 ARG 58 HB3 -0.29 -0.05 0.08 -0.04 1.80 1.50 2cwhA1 ARG 58 HG2 -0.13 -0.07 -0.11 -0.04 1.67 1.32 2cwhA1 ARG 58 HG3 -0.41 0.08 0.07 -0.04 1.67 1.37 2cwhA1 ARG 58 HD2 -1.30 -0.04 0.02 -0.04 3.22 1.85 2cwhA1 ARG 58 HD3 -0.48 -0.03 -0.11 -0.04 3.22 2.56 2cwhA1 ILE 59 H 0.04 0.49 -0.29 -0.55 8.25 7.95 2cwhA1 ILE 59 HA 0.22 0.00 0.34 -0.75 4.18 3.99 2cwhA1 ILE 59 HB -0.03 0.13 0.11 -0.04 1.89 2.06 2cwhA1 ILE 59 HG12 0.05 -0.05 0.07 -0.04 1.49 1.53 2cwhA1 ILE 59 HG13 -0.06 -0.01 0.02 -0.04 1.21 1.12 2cwhA1 ILE 59 HG23 -0.19 -0.00 -0.15 -0.04 0.93 0.54 2cwhA1 ILE 59 HD13 -0.15 -0.01 -0.05 -0.04 0.88 0.63 2cwhA1 PRO 60 HA -0.06 0.08 0.42 -0.51 4.44 4.37 2cwhA1 PRO 60 HB2 -0.10 0.03 0.02 -0.04 2.28 2.19 2cwhA1 PRO 60 HB3 -0.06 0.04 0.05 -0.04 2.02 2.01 2cwhA1 PRO 60 HG2 -0.07 0.05 0.04 -0.04 2.03 2.00 2cwhA1 PRO 60 HG3 -0.06 0.03 0.02 -0.04 2.03 1.98 2cwhA1 PRO 60 HD2 -0.13 0.32 -0.08 -0.04 3.68 3.75 2cwhA1 PRO 60 HD3 -0.05 0.11 0.07 -0.04 3.65 3.74 2cwhA1 GLY 61 H -0.01 0.20 -0.34 -0.55 8.43 7.75 2cwhA1 GLY 61 HA2 -0.08 0.09 0.41 -0.51 4.01 3.93 2cwhA1 GLY 61 HA3 0.11 0.04 0.25 -0.51 4.01 3.89 2cwhA1 TYR 62 H 0.25 0.53 -0.10 -0.55 8.29 8.41 2cwhA1 TYR 62 HA 0.01 -0.03 0.42 -0.75 4.56 4.20 2cwhA1 TYR 62 HB2 0.11 0.14 0.20 -0.04 3.06 3.47 2cwhA1 TYR 62 HB3 0.25 0.00 -0.07 -0.04 2.98 3.13 2cwhA1 TYR 62 HD2 0.16 -0.00 -0.15 -0.04 7.15 7.12 2cwhA1 TYR 62 HE2 -0.20 -0.04 -0.07 -0.04 6.85 6.50 2cwhA1 LEU 63 H 0.07 0.57 -0.10 -0.55 8.37 8.37 2cwhA1 LEU 63 HA 0.05 0.06 0.43 -0.75 4.35 4.14 2cwhA1 LEU 63 HB2 -0.10 0.06 0.11 -0.04 1.64 1.67 2cwhA1 LEU 63 HB3 -0.18 0.01 0.03 -0.04 1.64 1.47 2cwhA1 LEU 63 HG -0.18 0.21 0.04 -0.04 1.64 1.67 2cwhA1 LEU 63 HD13 -0.61 -0.01 -0.07 -0.04 0.93 0.20 2cwhA1 LEU 63 HD23 -0.34 -0.02 -0.11 -0.04 0.89 0.39 2cwhA1 SER 64 H -0.03 0.58 -0.04 -0.55 8.46 8.43 2cwhA1 SER 64 HA -0.01 0.03 0.46 -0.75 4.49 4.22 2cwhA1 SER 64 HB2 -0.07 -0.06 0.11 -0.04 3.95 3.89 2cwhA1 SER 64 HB3 -0.05 -0.04 0.13 -0.04 3.93 3.92 2cwhA1 SER 65 H -0.05 0.45 -0.26 -0.55 8.46 8.06 2cwhA1 SER 65 HA -0.05 -0.01 0.39 -0.75 4.49 4.06 2cwhA1 SER 65 HB2 0.02 0.20 0.16 -0.04 3.95 4.29 2cwhA1 SER 65 HB3 0.12 -0.10 0.05 -0.04 3.93 3.95 2cwhA1 LEU 66 H 0.10 0.45 -0.16 -0.55 8.37 8.21 2cwhA1 LEU 66 HA 0.05 0.06 0.55 -0.75 4.35 4.25 2cwhA1 LEU 66 HB2 0.14 0.09 0.20 -0.04 1.64 2.03 2cwhA1 LEU 66 HB3 0.12 0.09 0.05 -0.04 1.64 1.86 2cwhA1 LEU 66 HG 0.33 -0.01 0.02 -0.04 1.64 1.93 2cwhA1 LEU 66 HD13 0.28 -0.01 -0.09 -0.04 0.93 1.08 2cwhA1 LEU 66 HD23 0.16 0.03 -0.04 -0.04 0.89 1.00 2cwhA1 ALA 67 H 0.06 0.49 -0.14 -0.55 8.40 8.27 2cwhA1 ALA 67 HA 0.06 0.04 0.36 -0.75 4.34 4.04 2cwhA1 ALA 67 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2cwhA1 SER 68 H 0.08 0.27 -0.29 -0.55 8.46 7.98 2cwhA1 SER 68 HA 0.07 0.11 0.60 -0.75 4.49 4.51 2cwhA1 SER 68 HB2 0.16 -0.04 0.13 -0.04 3.95 4.16 2cwhA1 SER 68 HB3 0.09 0.18 0.05 -0.04 3.93 4.20 2cwhA1 GLY 69 H 0.08 0.43 -0.30 -0.55 8.43 8.09 2cwhA1 GLY 69 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 2cwhA1 GLY 69 HA3 0.05 0.09 0.63 -0.51 4.01 4.26 2cwhA1 TRP 70 H 0.28 0.08 -0.24 -0.55 7.97 7.54 2cwhA1 TRP 70 HA -0.34 0.01 0.30 -0.75 4.62 3.84 2cwhA1 TRP 70 HB2 -0.11 -0.02 0.07 -0.04 3.23 3.13 2cwhA1 TRP 70 HB3 -0.12 0.16 0.16 -0.04 3.23 3.40 2cwhA1 TRP 70 HD1 -0.08 -0.11 -0.13 -0.04 7.22 6.86 2cwhA1 TRP 70 HE1 0.37 0.44 -0.12 -0.04 10.20 10.86 2cwhA1 TRP 70 HE3 -1.36 0.03 0.00 -0.04 7.59 6.22 2cwhA1 TRP 70 HZ2 0.10 -0.06 -0.10 -0.04 7.44 7.33 2cwhA1 TRP 70 HZ3 -0.06 -0.01 0.05 -0.04 7.13 7.07 2cwhA1 TRP 70 HH2 0.40 -0.13 -0.03 -0.04 7.19 7.40 2cwhA1 VAL 71 H -0.12 0.26 -0.20 -0.55 8.24 7.63 2cwhA1 VAL 71 HA -1.09 0.31 0.85 -0.75 4.13 3.44 2cwhA1 VAL 71 HB -0.97 -0.04 -0.16 -0.04 2.12 0.90 2cwhA1 VAL 71 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.53 2cwhA1 VAL 71 HG23 -1.53 0.00 -0.23 -0.04 0.95 -0.84 2cwhA1 ASP 72 H -0.52 0.77 0.22 -0.55 8.40 8.32 2cwhA1 ASP 72 HA -0.17 0.15 0.75 -0.75 4.63 4.60 2cwhA1 ASP 72 HB2 -0.22 0.13 0.06 -0.04 2.71 2.63 2cwhA1 ASP 72 HB3 -0.21 0.04 0.06 -0.04 2.70 2.55 2cwhA1 GLY 73 H -0.05 0.37 0.17 -0.55 8.43 8.37 2cwhA1 GLY 73 HA2 0.11 -0.00 0.44 -0.51 4.01 4.05 2cwhA1 GLY 73 HA3 0.08 0.14 0.29 -0.51 4.01 4.01 2cwhA1 LYS 74 H -0.05 0.09 -0.41 -0.55 8.42 7.49 2cwhA1 LYS 74 HA -0.01 0.04 0.95 -0.75 4.32 4.55 2cwhA1 LYS 74 HB2 -0.03 0.02 0.02 -0.04 1.87 1.85 2cwhA1 LYS 74 HB3 -0.02 -0.02 0.16 -0.04 1.79 1.86 2cwhA1 LYS 74 HG2 -0.00 -0.10 -0.12 -0.04 1.46 1.20 2cwhA1 LYS 74 HG3 -0.00 0.21 -0.11 -0.04 1.46 1.51 2cwhA1 LYS 74 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 2cwhA1 LYS 74 HD3 -0.01 -0.08 0.00 -0.04 1.68 1.55 2cwhA1 LYS 74 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 2cwhA1 LYS 74 HE3 -0.00 -0.07 -0.15 -0.04 2.99 2.73 2cwhA1 ALA 75 H -0.06 0.27 -0.20 -0.55 8.40 7.86 2cwhA1 ALA 75 HA -0.05 0.03 0.38 -0.75 4.34 3.94 2cwhA1 ALA 75 HB3 -0.08 0.02 0.05 -0.04 1.41 1.35 2cwhA1 VAL 76 H -0.03 0.16 0.12 -0.55 8.24 7.94 2cwhA1 VAL 76 HA -0.01 0.15 0.85 -0.75 4.13 4.37 2cwhA1 VAL 76 HB -0.01 -0.04 0.17 -0.04 2.12 2.19 2cwhA1 VAL 76 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 2cwhA1 VAL 76 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 2cwhA1 PRO 77 HA 0.00 0.24 0.42 -0.51 4.44 4.59 2cwhA1 PRO 77 HB2 0.01 -0.03 -0.06 -0.04 2.28 2.16 2cwhA1 PRO 77 HB3 0.01 -0.02 -0.07 -0.04 2.02 1.89 2cwhA1 PRO 77 HG2 0.01 0.05 -0.36 -0.04 2.03 1.69 2cwhA1 PRO 77 HG3 0.01 0.05 -0.17 -0.04 2.03 1.88 2cwhA1 PRO 77 HD2 -0.00 0.05 0.11 -0.04 3.68 3.80 2cwhA1 PRO 77 HD3 -0.01 0.33 0.00 -0.04 3.65 3.94 2cwhA1 VAL 78 H 0.01 0.53 0.27 -0.55 8.24 8.50 2cwhA1 VAL 78 HA 0.00 0.17 0.93 -0.75 4.13 4.48 2cwhA1 VAL 78 HB 0.01 -0.12 0.25 -0.04 2.12 2.22 2cwhA1 VAL 78 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 2cwhA1 VAL 78 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 2cwhA1 VAL 79 H 0.01 0.20 0.09 -0.55 8.24 7.99 2cwhA1 VAL 79 HA 0.02 0.15 0.78 -0.75 4.13 4.32 2cwhA1 VAL 79 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 2cwhA1 VAL 79 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2cwhA1 VAL 79 HG23 0.01 0.05 -0.19 -0.04 0.95 0.77 2cwhA1 GLU 80 H 0.03 0.90 0.42 -0.55 8.60 9.41 2cwhA1 GLU 80 HA 0.02 0.15 0.96 -0.75 4.29 4.66 2cwhA1 GLU 80 HB2 0.04 -0.09 0.19 -0.04 2.09 2.19 2cwhA1 GLU 80 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 2cwhA1 GLU 80 HG2 0.01 0.04 -0.22 -0.04 2.34 2.13 2cwhA1 GLU 80 HG3 0.02 0.07 -0.26 -0.04 2.34 2.13 2cwhA1 ASP 81 H 0.02 0.22 0.10 -0.55 8.40 8.19 2cwhA1 ASP 81 HA 0.05 0.12 0.76 -0.75 4.63 4.80 2cwhA1 ASP 81 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 2cwhA1 ASP 81 HB3 0.02 0.00 0.24 -0.04 2.70 2.92 2cwhA1 VAL 82 H 0.08 0.40 0.30 -0.55 8.24 8.47 2cwhA1 VAL 82 HA -0.00 0.22 0.97 -0.75 4.13 4.56 2cwhA1 VAL 82 HB -0.09 -0.02 0.11 -0.04 2.12 2.09 2cwhA1 VAL 82 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.73 2cwhA1 VAL 82 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2cwhA1 GLY 83 H 0.07 0.36 0.17 -0.55 8.43 8.49 2cwhA1 GLY 83 HA2 0.02 0.11 0.49 -0.51 4.01 4.13 2cwhA1 GLY 83 HA3 0.06 0.02 0.38 -0.51 4.01 3.97 2cwhA1 ALA 84 H 0.03 0.19 0.17 -0.55 8.40 8.24 2cwhA1 ALA 84 HA 0.03 0.08 0.41 -0.75 4.34 4.11 2cwhA1 ALA 84 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2cwhA1 ALA 85 H 0.08 -0.04 -0.39 -0.55 8.40 7.50 2cwhA1 ALA 85 HA 0.02 0.22 0.85 -0.75 4.34 4.68 2cwhA1 ALA 85 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2cwhA1 PHE 86 H 0.14 0.44 -0.13 -0.55 8.34 8.24 2cwhA1 PHE 86 HA -0.02 0.19 1.06 -0.75 4.62 5.10 2cwhA1 PHE 86 HB2 -0.01 -0.08 -0.24 -0.04 3.15 2.77 2cwhA1 PHE 86 HB3 -0.01 -0.05 -0.09 -0.04 3.06 2.86 2cwhA1 PHE 86 HD2 -0.01 -0.03 -0.25 -0.04 7.28 6.95 2cwhA1 PHE 86 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 2cwhA1 PHE 86 HZ -0.02 0.05 -0.07 -0.04 7.32 7.24 2cwhA1 VAL 87 H -0.12 0.73 0.36 -0.55 8.24 8.66 2cwhA1 VAL 87 HA 0.13 0.17 1.16 -0.75 4.13 4.84 2cwhA1 VAL 87 HB -0.02 -0.01 0.16 -0.04 2.12 2.21 2cwhA1 VAL 87 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 2cwhA1 VAL 87 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.70 2cwhA1 ARG 88 H 0.10 0.65 0.44 -0.55 8.46 9.11 2cwhA1 ARG 88 HA 0.09 0.21 1.10 -0.75 4.34 4.99 2cwhA1 ARG 88 HB2 0.08 -0.05 0.16 -0.04 1.90 2.05 2cwhA1 ARG 88 HB3 0.07 0.05 0.10 -0.04 1.80 1.98 2cwhA1 ARG 88 HG2 0.25 0.08 0.10 -0.04 1.67 2.05 2cwhA1 ARG 88 HG3 0.34 -0.11 -0.17 -0.04 1.67 1.69 2cwhA1 ARG 88 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2cwhA1 ARG 88 HD3 0.04 0.09 0.02 -0.04 3.22 3.34 2cwhA1 VAL 89 H 0.03 0.65 0.33 -0.55 8.24 8.70 2cwhA1 VAL 89 HA 0.02 0.33 0.93 -0.75 4.13 4.66 2cwhA1 VAL 89 HB 0.02 -0.00 -0.20 -0.04 2.12 1.90 2cwhA1 VAL 89 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.76 2cwhA1 VAL 89 HG23 0.02 0.01 -0.39 -0.04 0.95 0.55 2cwhA1 ASP 90 H 0.02 0.64 0.29 -0.55 8.40 8.80 2cwhA1 ASP 90 HA 0.02 0.14 0.84 -0.75 4.63 4.87 2cwhA1 ASP 90 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 2cwhA1 ASP 90 HB3 0.01 -0.02 0.28 -0.04 2.70 2.93 2cwhA1 ALA 91 H 0.03 0.79 0.27 -0.55 8.40 8.95 2cwhA1 ALA 91 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2cwhA1 ALA 91 HB3 0.05 0.03 -0.30 -0.04 1.41 1.15 2cwhA1 CYS 92 H 0.03 0.03 -0.28 -0.55 8.50 7.73 2cwhA1 CYS 92 HA 0.00 0.01 0.29 -0.75 4.58 4.13 2cwhA1 CYS 92 HB2 -0.03 0.08 -0.24 -0.04 2.97 2.73 2cwhA1 CYS 92 HB3 -0.04 -0.01 0.15 -0.04 2.97 3.03 2cwhA1 ASN 93 H 0.06 0.24 0.01 -0.55 8.53 8.30 2cwhA1 ASN 93 HA -0.07 0.10 0.32 -0.75 4.76 4.37 2cwhA1 ASN 93 HB2 -0.29 -0.09 -0.14 -0.04 2.88 2.32 2cwhA1 ASN 93 HB3 -0.29 0.11 0.18 -0.04 2.79 2.75 2cwhA1 ASN 93 HD21 -0.73 0.43 0.03 -0.04 7.03 6.72 2cwhA1 ASN 93 HD22 -0.44 -0.07 0.01 -0.04 7.74 7.20 2cwhA1 GLY 94 H -0.06 0.29 -0.53 -0.55 8.43 7.58 2cwhA1 GLY 94 HA2 -0.40 0.16 0.84 -0.51 4.01 4.10 2cwhA1 GLY 94 HA3 -0.13 0.07 0.33 -0.51 4.01 3.77 2cwhA1 PHE 95 H -0.04 0.14 0.12 -0.55 8.34 8.01 2cwhA1 PHE 95 HA 0.08 0.20 0.63 -0.75 4.62 4.77 2cwhA1 PHE 95 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.13 2cwhA1 PHE 95 HB3 -0.01 -0.13 0.13 -0.04 3.06 3.01 2cwhA1 PHE 95 HD2 0.03 0.04 0.01 -0.04 7.28 7.32 2cwhA1 PHE 95 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 2cwhA1 PHE 95 HZ 0.15 0.10 -0.08 -0.04 7.32 7.45 2cwhA1 ALA 96 H 0.21 0.52 0.15 -0.55 8.40 8.73 2cwhA1 ALA 96 HA 0.09 0.12 0.36 -0.75 4.34 4.16 2cwhA1 ALA 96 HB3 0.12 -0.00 -0.14 -0.04 1.41 1.35 2cwhA1 GLN 97 H -0.01 0.10 -0.09 -0.55 8.47 7.93 2cwhA1 GLN 97 HA -0.02 0.06 0.29 -0.75 4.36 3.94 2cwhA1 GLN 97 HB2 -0.09 0.03 -0.02 -0.04 2.15 2.03 2cwhA1 GLN 97 HB3 -0.08 0.05 -0.10 -0.04 2.02 1.84 2cwhA1 GLN 97 HG2 -0.14 0.06 -0.07 -0.04 2.40 2.20 2cwhA1 GLN 97 HG3 -0.13 0.02 -0.07 -0.04 2.39 2.17 2cwhA1 GLN 97 HE21 -0.86 -0.15 -0.00 -0.04 6.97 5.92 2cwhA1 GLN 97 HE22 -0.52 0.10 -0.08 -0.04 7.69 7.15 2cwhA1 PRO 98 HA -0.02 0.06 0.42 -0.51 4.44 4.39 2cwhA1 PRO 98 HB2 0.02 0.16 -0.07 -0.04 2.28 2.35 2cwhA1 PRO 98 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 2cwhA1 PRO 98 HG2 0.07 0.06 0.03 -0.04 2.03 2.14 2cwhA1 PRO 98 HG3 -0.05 0.02 0.01 -0.04 2.03 1.96 2cwhA1 PRO 98 HD2 0.11 0.31 -0.45 -0.04 3.68 3.60 2cwhA1 PRO 98 HD3 0.00 -0.02 -0.06 -0.04 3.65 3.54 2cwhA1 ALA 99 H 0.04 0.31 -0.46 -0.55 8.40 7.74 2cwhA1 ALA 99 HA 0.02 0.06 0.33 -0.75 4.34 4.00 2cwhA1 ALA 99 HB3 0.04 0.05 -0.05 -0.04 1.41 1.41 2cwhA1 LEU 100 H 0.03 0.48 -0.14 -0.55 8.37 8.19 2cwhA1 LEU 100 HA 0.05 0.03 0.31 -0.75 4.35 3.99 2cwhA1 LEU 100 HB2 0.07 -0.02 -0.03 -0.04 1.64 1.62 2cwhA1 LEU 100 HB3 0.03 0.08 0.10 -0.04 1.64 1.80 2cwhA1 LEU 100 HG 0.05 0.01 -0.31 -0.04 1.64 1.35 2cwhA1 LEU 100 HD13 0.20 -0.01 -0.09 -0.04 0.93 0.99 2cwhA1 LEU 100 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 2cwhA1 ALA 101 H 0.00 0.58 -0.19 -0.55 8.40 8.25 2cwhA1 ALA 101 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 2cwhA1 ALA 101 HB3 -0.02 0.03 0.05 -0.04 1.41 1.42 2cwhA1 ALA 102 H 0.01 0.46 -0.36 -0.55 8.40 7.95 2cwhA1 ALA 102 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2cwhA1 ALA 102 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2cwhA1 ALA 103 H 0.03 0.41 -0.35 -0.55 8.40 7.94 2cwhA1 ALA 103 HA 0.02 0.15 0.85 -0.75 4.34 4.61 2cwhA1 ALA 103 HB3 0.03 0.00 -0.04 -0.04 1.41 1.36 2cwhA1 ARG 104 H 0.03 0.41 -0.21 -0.55 8.46 8.14 2cwhA1 ARG 104 HA 0.13 0.01 0.26 -0.75 4.34 3.98 2cwhA1 ARG 104 HB2 0.02 0.16 0.04 -0.04 1.90 2.09 2cwhA1 ARG 104 HB3 -0.00 0.02 0.05 -0.04 1.80 1.83 2cwhA1 ARG 104 HG2 -0.04 -0.03 -0.22 -0.04 1.67 1.34 2cwhA1 ARG 104 HG3 0.09 -0.03 -0.06 -0.04 1.67 1.63 2cwhA1 ARG 104 HD2 -0.14 0.00 -0.12 -0.04 3.22 2.92 2cwhA1 ARG 104 HD3 -0.15 0.00 -0.09 -0.04 3.22 2.94 2cwhA1 SER 105 H 0.02 0.24 -0.18 -0.55 8.46 7.99 2cwhA1 SER 105 HA 0.03 0.07 0.37 -0.75 4.49 4.20 2cwhA1 SER 105 HB2 0.01 0.01 0.00 -0.04 3.95 3.94 2cwhA1 SER 105 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2cwhA1 LEU 106 H 0.03 0.19 -0.25 -0.55 8.37 7.78 2cwhA1 LEU 106 HA 0.02 0.04 0.40 -0.75 4.35 4.05 2cwhA1 LEU 106 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 2cwhA1 LEU 106 HB3 0.02 0.14 0.08 -0.04 1.64 1.84 2cwhA1 LEU 106 HG 0.02 0.01 -0.22 -0.04 1.64 1.41 2cwhA1 LEU 106 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2cwhA1 LEU 106 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2cwhA1 LEU 107 H 0.04 0.56 -0.19 -0.55 8.37 8.24 2cwhA1 LEU 107 HA -0.00 0.02 0.28 -0.75 4.35 3.89 2cwhA1 LEU 107 HB2 0.03 0.03 -0.06 -0.04 1.64 1.60 2cwhA1 LEU 107 HB3 0.11 0.13 0.04 -0.04 1.64 1.88 2cwhA1 LEU 107 HG -0.08 -0.02 -0.34 -0.04 1.64 1.16 2cwhA1 LEU 107 HD13 -0.10 0.01 -0.34 -0.04 0.93 0.45 2cwhA1 LEU 107 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.59 2cwhA1 ILE 108 H 0.09 0.59 -0.17 -0.55 8.25 8.21 2cwhA1 ILE 108 HA 0.07 0.01 0.36 -0.75 4.18 3.87 2cwhA1 ILE 108 HB 0.07 0.09 0.10 -0.04 1.89 2.11 2cwhA1 ILE 108 HG12 0.30 -0.04 -0.06 -0.04 1.49 1.66 2cwhA1 ILE 108 HG13 0.30 0.10 -0.01 -0.04 1.21 1.56 2cwhA1 ILE 108 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.79 2cwhA1 ILE 108 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 2cwhA1 ASP 109 H 0.03 0.52 -0.19 -0.55 8.40 8.22 2cwhA1 ASP 109 HA 0.02 0.00 0.39 -0.75 4.63 4.29 2cwhA1 ASP 109 HB2 0.02 0.11 0.18 -0.04 2.71 2.98 2cwhA1 ASP 109 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 2cwhA1 LYS 110 H 0.01 0.57 -0.17 -0.55 8.42 8.28 2cwhA1 LYS 110 HA 0.01 0.01 0.50 -0.75 4.32 4.08 2cwhA1 LYS 110 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 2cwhA1 LYS 110 HB3 -0.00 0.04 0.12 -0.04 1.79 1.91 2cwhA1 LYS 110 HG2 0.02 0.01 0.08 -0.04 1.46 1.52 2cwhA1 LYS 110 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 2cwhA1 LYS 110 HD2 0.01 -0.06 -0.21 -0.04 1.69 1.39 2cwhA1 LYS 110 HD3 0.03 -0.08 -0.30 -0.04 1.68 1.29 2cwhA1 LYS 110 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.84 2cwhA1 LYS 110 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 2cwhA1 ALA 111 H -0.01 0.60 -0.18 -0.55 8.40 8.26 2cwhA1 ALA 111 HA -0.04 -0.03 0.04 -0.75 4.34 3.56 2cwhA1 ALA 111 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.22 2cwhA1 ARG 112 H 0.00 0.62 -0.21 -0.55 8.46 8.32 2cwhA1 ARG 112 HA -0.00 0.00 0.44 -0.75 4.34 4.02 2cwhA1 ARG 112 HB2 0.01 0.10 0.11 -0.04 1.90 2.08 2cwhA1 ARG 112 HB3 0.01 -0.06 0.01 -0.04 1.80 1.72 2cwhA1 ARG 112 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.57 2cwhA1 ARG 112 HG3 0.02 0.12 0.02 -0.04 1.67 1.78 2cwhA1 ARG 112 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.13 2cwhA1 ARG 112 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2cwhA1 SER 113 H 0.00 0.44 -0.18 -0.55 8.46 8.18 2cwhA1 SER 113 HA 0.00 0.04 0.58 -0.75 4.49 4.35 2cwhA1 SER 113 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 2cwhA1 SER 113 HB3 0.00 0.04 0.23 -0.04 3.93 4.17 2cwhA1 ALA 114 H -0.00 0.71 0.18 -0.55 8.40 8.75 2cwhA1 ALA 114 HA 0.00 0.04 0.61 -0.75 4.34 4.24 2cwhA1 ALA 114 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2cwhA1 GLY 115 H -0.01 0.40 -0.26 -0.55 8.43 8.01 2cwhA1 GLY 115 HA2 -0.02 -0.02 0.41 -0.51 4.01 3.87 2cwhA1 GLY 115 HA3 -0.02 0.13 0.88 -0.51 4.01 4.49 2cwhA1 VAL 116 H -0.02 0.29 -0.14 -0.55 8.24 7.81 2cwhA1 VAL 116 HA -0.06 0.22 0.85 -0.75 4.13 4.39 2cwhA1 VAL 116 HB -0.04 0.04 -0.08 -0.04 2.12 1.99 2cwhA1 VAL 116 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 2cwhA1 VAL 116 HG23 -0.07 -0.00 -0.06 -0.04 0.95 0.77 2cwhA1 ALA 117 H -0.10 0.57 0.39 -0.55 8.40 8.71 2cwhA1 ALA 117 HA -0.07 0.25 0.73 -0.75 4.34 4.49 2cwhA1 ALA 117 HB3 -0.06 0.00 -0.14 -0.04 1.41 1.17 2cwhA1 ILE 118 H -0.22 0.57 0.34 -0.55 8.25 8.39 2cwhA1 ILE 118 HA -0.24 0.30 1.25 -0.75 4.18 4.73 2cwhA1 ILE 118 HB -0.73 0.02 0.20 -0.04 1.89 1.34 2cwhA1 ILE 118 HG12 -0.21 0.06 0.07 -0.04 1.49 1.37 2cwhA1 ILE 118 HG13 -0.19 -0.04 -0.12 -0.04 1.21 0.81 2cwhA1 ILE 118 HG23 -0.73 -0.01 -0.21 -0.04 0.93 -0.07 2cwhA1 ILE 118 HD13 -0.16 -0.01 -0.04 -0.04 0.88 0.63 2cwhA1 LEU 119 H -0.21 0.67 0.40 -0.55 8.37 8.69 2cwhA1 LEU 119 HA -0.12 0.27 0.96 -0.75 4.35 4.70 2cwhA1 LEU 119 HB2 -0.07 0.00 -0.06 -0.04 1.64 1.47 2cwhA1 LEU 119 HB3 -0.08 -0.06 0.15 -0.04 1.64 1.60 2cwhA1 LEU 119 HG -0.02 -0.03 -0.36 -0.04 1.64 1.19 2cwhA1 LEU 119 HD13 -0.00 0.04 -0.21 -0.04 0.93 0.71 2cwhA1 LEU 119 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.72 2cwhA1 ALA 120 H -0.05 0.73 0.36 -0.55 8.40 8.89 2cwhA1 ALA 120 HA -0.04 0.19 1.12 -0.75 4.34 4.85 2cwhA1 ALA 120 HB3 0.06 -0.01 0.11 -0.04 1.41 1.53 2cwhA1 ILE 121 H -0.01 0.76 0.38 -0.55 8.25 8.83 2cwhA1 ILE 121 HA 0.02 0.22 0.93 -0.75 4.18 4.60 2cwhA1 ILE 121 HB 0.03 -0.10 0.19 -0.04 1.89 1.97 2cwhA1 ILE 121 HG12 0.03 0.02 -0.20 -0.04 1.49 1.29 2cwhA1 ILE 121 HG13 0.01 0.05 -0.16 -0.04 1.21 1.07 2cwhA1 ILE 121 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 2cwhA1 ILE 121 HD13 0.05 -0.02 -0.15 -0.04 0.88 0.73 2cwhA1 ARG 122 H 0.01 0.58 0.45 -0.55 8.46 8.94 2cwhA1 ARG 122 HA -0.06 0.16 1.08 -0.75 4.34 4.77 2cwhA1 ARG 122 HB2 -0.08 -0.00 -0.18 -0.04 1.90 1.60 2cwhA1 ARG 122 HB3 -0.04 0.21 -0.28 -0.04 1.80 1.65 2cwhA1 ARG 122 HG2 0.00 0.06 0.05 -0.04 1.67 1.74 2cwhA1 ARG 122 HG3 -0.00 -0.17 -0.05 -0.04 1.67 1.41 2cwhA1 ARG 122 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 2cwhA1 ARG 122 HD3 -0.02 0.26 0.05 -0.04 3.22 3.47 2cwhA1 GLY 123 H -0.13 0.35 0.31 -0.55 8.43 8.41 2cwhA1 GLY 123 HA2 0.05 0.12 0.34 -0.51 4.01 4.01 2cwhA1 GLY 123 HA3 0.17 -0.07 0.47 -0.51 4.01 4.07 2cwhA1 SER 124 H 0.00 0.28 -0.29 -0.55 8.46 7.90 2cwhA1 SER 124 HA 0.15 0.45 0.75 -0.75 4.49 5.09 2cwhA1 SER 124 HB2 0.12 -0.10 -0.29 -0.04 3.95 3.63 2cwhA1 SER 124 HB3 0.07 0.02 -0.32 -0.04 3.93 3.66 2cwhA1 HIS 125 H 0.21 0.41 0.15 -0.55 8.41 8.63 2cwhA1 HIS 125 HA 0.12 0.51 0.90 -0.75 4.63 5.41 2cwhA1 HIS 125 HB2 -0.26 -0.12 -0.08 -0.04 3.26 2.76 2cwhA1 HIS 125 HB3 0.05 -0.05 -0.14 -0.04 3.20 3.01 2cwhA1 HIS 125 HD2 -0.18 0.05 -0.44 -0.04 6.97 6.36 2cwhA1 HIS 125 HE1 -1.87 0.07 -0.23 -0.04 7.75 5.68 2cwhA1 HIS 126 H 0.31 0.37 0.08 -0.55 8.41 8.63 2cwhA1 HIS 126 HA 0.27 -0.00 0.89 -0.75 4.63 5.03 2cwhA1 HIS 126 HB2 0.12 0.02 -0.11 -0.04 3.26 3.25 2cwhA1 HIS 126 HB3 0.14 0.06 0.09 -0.04 3.20 3.45 2cwhA1 HIS 126 HD2 0.06 0.02 -0.14 -0.04 6.97 6.86 2cwhA1 HIS 126 HE1 -0.05 0.24 -0.49 -0.04 7.75 7.40 2cwhA1 PHE 127 H 0.29 0.13 0.03 -0.55 8.34 8.24 2cwhA1 PHE 127 HA 0.18 0.20 0.81 -0.75 4.62 5.06 2cwhA1 PHE 127 HB2 0.07 -0.02 -0.17 -0.04 3.15 2.99 2cwhA1 PHE 127 HB3 -0.50 0.01 0.07 -0.04 3.06 2.59 2cwhA1 PHE 127 HD2 -0.65 0.03 0.00 -0.04 7.28 6.62 2cwhA1 PHE 127 HE2 -0.14 0.10 -0.03 -0.04 7.38 7.27 2cwhA1 PHE 127 HZ -0.15 0.00 -0.06 -0.04 7.32 7.07 2cwhA1 ALA 128 H 0.52 0.16 -0.16 -0.55 8.40 8.38 2cwhA1 ALA 128 HA 0.22 0.22 0.80 -0.75 4.34 4.83 2cwhA1 ALA 128 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.34 2cwhA1 ALA 129 H -0.09 0.18 0.13 -0.55 8.40 8.07 2cwhA1 ALA 129 HA -0.28 0.08 0.48 -0.75 4.34 3.86 2cwhA1 ALA 129 HB3 -0.37 -0.00 0.07 -0.04 1.41 1.07 2cwhA1 LEU 130 H -0.09 0.09 0.09 -0.55 8.37 7.92 2cwhA1 LEU 130 HA -0.01 0.24 0.76 -0.75 4.35 4.59 2cwhA1 LEU 130 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.51 2cwhA1 LEU 130 HB3 0.00 0.01 -0.12 -0.04 1.64 1.49 2cwhA1 LEU 130 HG -0.14 0.03 -0.15 -0.04 1.64 1.34 2cwhA1 LEU 130 HD13 -0.28 0.01 -0.28 -0.04 0.93 0.34 2cwhA1 LEU 130 HD23 -0.06 -0.00 -0.32 -0.04 0.89 0.47 2cwhA1 TRP 131 H -0.02 0.03 -0.01 -0.55 7.97 7.42 2cwhA1 TRP 131 HA -0.01 0.08 0.31 -0.75 4.62 4.25 2cwhA1 TRP 131 HB2 -0.02 0.06 -0.04 -0.04 3.23 3.19 2cwhA1 TRP 131 HB3 -0.02 0.01 -0.03 -0.04 3.23 3.15 2cwhA1 TRP 131 HD1 -0.02 -0.04 0.02 -0.04 7.22 7.13 2cwhA1 TRP 131 HE1 -0.02 -0.02 -0.02 -0.04 10.20 10.11 2cwhA1 TRP 131 HE3 -0.01 -0.04 -0.49 -0.04 7.59 7.01 2cwhA1 TRP 131 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.30 2cwhA1 TRP 131 HZ3 -0.00 0.04 -0.15 -0.04 7.13 6.98 2cwhA1 TRP 131 HH2 -0.01 0.14 -0.30 -0.04 7.19 6.97 2cwhA1 PRO 132 HA -0.02 0.11 0.35 -0.51 4.44 4.37 2cwhA1 PRO 132 HB2 -0.31 0.06 -0.15 -0.04 2.28 1.83 2cwhA1 PRO 132 HB3 -0.36 0.07 -0.02 -0.04 2.02 1.67 2cwhA1 PRO 132 HG2 -0.90 0.06 -0.09 -0.04 2.03 1.06 2cwhA1 PRO 132 HG3 -2.44 0.05 -0.12 -0.04 2.03 -0.52 2cwhA1 PRO 132 HD2 -0.58 0.27 -0.75 -0.04 3.68 2.58 2cwhA1 PRO 132 HD3 -2.12 -0.08 -0.20 -0.04 3.65 1.21 2cwhA1 ASP 133 H -0.04 0.36 -0.50 -0.55 8.40 7.68 2cwhA1 ASP 133 HA 0.03 0.11 0.47 -0.75 4.63 4.48 2cwhA1 ASP 133 HB2 0.08 0.10 -0.02 -0.04 2.71 2.83 2cwhA1 ASP 133 HB3 0.12 -0.01 -0.08 -0.04 2.70 2.69 2cwhA1 VAL 134 H 0.11 0.19 -0.18 -0.55 8.24 7.81 2cwhA1 VAL 134 HA 0.32 0.21 0.78 -0.75 4.13 4.69 2cwhA1 VAL 134 HB -0.01 0.01 -0.11 -0.04 2.12 1.97 2cwhA1 VAL 134 HG13 0.01 0.02 -0.34 -0.04 0.97 0.62 2cwhA1 VAL 134 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 2cwhA1 GLU 135 H 0.17 0.56 -0.04 -0.55 8.60 8.74 2cwhA1 GLU 135 HA 0.10 0.00 0.29 -0.75 4.29 3.92 2cwhA1 GLU 135 HB2 0.27 -0.02 0.04 -0.04 2.09 2.34 2cwhA1 GLU 135 HB3 0.23 0.08 0.02 -0.04 1.99 2.28 2cwhA1 GLU 135 HG2 0.12 -0.00 -0.33 -0.04 2.34 2.09 2cwhA1 GLU 135 HG3 0.15 -0.02 -0.03 -0.04 2.34 2.39 2cwhA1 PRO 136 HA -0.05 0.04 0.34 -0.51 4.44 4.27 2cwhA1 PRO 136 HB2 -0.41 0.06 -0.12 -0.04 2.28 1.76 2cwhA1 PRO 136 HB3 -0.17 0.01 -0.02 -0.04 2.02 1.80 2cwhA1 PRO 136 HG2 -0.09 0.13 -0.02 -0.04 2.03 2.01 2cwhA1 PRO 136 HG3 -0.01 -0.02 -0.03 -0.04 2.03 1.92 2cwhA1 PRO 136 HD2 -0.02 0.15 -0.58 -0.04 3.68 3.19 2cwhA1 PRO 136 HD3 0.08 0.06 -0.08 -0.04 3.65 3.66 2cwhA1 PHE 137 H -0.03 0.28 -0.46 -0.55 8.34 7.58 2cwhA1 PHE 137 HA -0.02 0.06 0.36 -0.75 4.62 4.27 2cwhA1 PHE 137 HB2 -0.06 0.15 -0.02 -0.04 3.15 3.19 2cwhA1 PHE 137 HB3 -0.06 -0.02 -0.21 -0.04 3.06 2.73 2cwhA1 PHE 137 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 2cwhA1 PHE 137 HE2 -0.02 0.04 -0.08 -0.04 7.38 7.28 2cwhA1 PHE 137 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.11 2cwhA1 ALA 138 H 0.09 0.33 -0.20 -0.55 8.40 8.07 2cwhA1 ALA 138 HA 0.02 0.40 0.49 -0.75 4.34 4.50 2cwhA1 ALA 138 HB3 -0.01 -0.02 -0.21 -0.04 1.41 1.13 2cwhA1 GLU 139 H 0.02 0.43 -0.26 -0.55 8.60 8.24 2cwhA1 GLU 139 HA 0.01 0.02 0.42 -0.75 4.29 3.99 2cwhA1 GLU 139 HB2 -0.01 0.15 0.05 -0.04 2.09 2.24 2cwhA1 GLU 139 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 2cwhA1 GLU 139 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.26 2cwhA1 GLU 139 HG3 0.03 0.30 -0.09 -0.04 2.34 2.53 2cwhA1 GLN 140 H 0.02 0.28 -0.62 -0.55 8.47 7.60 2cwhA1 GLN 140 HA 0.01 0.12 0.70 -0.75 4.36 4.44 2cwhA1 GLN 140 HB2 0.03 0.09 0.09 -0.04 2.15 2.33 2cwhA1 GLN 140 HB3 0.02 -0.06 0.15 -0.04 2.02 2.09 2cwhA1 GLN 140 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 2cwhA1 GLN 140 HG3 -0.04 0.16 -0.04 -0.04 2.39 2.44 2cwhA1 GLN 140 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 2cwhA1 GLN 140 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2cwhA1 GLY 141 H 0.03 0.45 -0.50 -0.55 8.43 7.86 2cwhA1 GLY 141 HA2 0.05 -0.05 0.30 -0.51 4.01 3.81 2cwhA1 GLY 141 HA3 0.04 0.03 0.47 -0.51 4.01 4.04 2cwhA1 LEU 142 H 0.04 0.49 -0.06 -0.55 8.37 8.29 2cwhA1 LEU 142 HA -0.06 0.17 1.02 -0.75 4.35 4.73 2cwhA1 LEU 142 HB2 0.10 -0.02 -0.11 -0.04 1.64 1.57 2cwhA1 LEU 142 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.56 2cwhA1 LEU 142 HG 0.05 0.09 -0.25 -0.04 1.64 1.48 2cwhA1 LEU 142 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 2cwhA1 LEU 142 HD23 -0.01 0.00 -0.18 -0.04 0.89 0.66 2cwhA1 VAL 143 H -0.15 0.69 0.41 -0.55 8.24 8.64 2cwhA1 VAL 143 HA -0.24 0.29 1.02 -0.75 4.13 4.44 2cwhA1 VAL 143 HB -0.21 -0.03 0.20 -0.04 2.12 2.04 2cwhA1 VAL 143 HG13 -0.12 0.00 -0.09 -0.04 0.97 0.71 2cwhA1 VAL 143 HG23 -0.56 -0.01 0.06 -0.04 0.95 0.39 2cwhA1 ALA 144 H -0.31 0.59 0.40 -0.55 8.40 8.54 2cwhA1 ALA 144 HA -0.20 0.40 1.20 -0.75 4.34 4.99 2cwhA1 ALA 144 HB3 -0.18 -0.02 -0.02 -0.04 1.41 1.15 2cwhA1 LEU 145 H -0.11 0.67 0.42 -0.55 8.37 8.81 2cwhA1 LEU 145 HA 0.04 0.27 1.11 -0.75 4.35 5.01 2cwhA1 LEU 145 HB2 0.15 -0.01 -0.01 -0.04 1.64 1.73 2cwhA1 LEU 145 HB3 0.01 -0.03 0.16 -0.04 1.64 1.74 2cwhA1 LEU 145 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 2cwhA1 LEU 145 HD13 0.10 0.06 0.04 -0.04 0.93 1.09 2cwhA1 LEU 145 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2cwhA1 SER 146 H -0.01 0.63 0.41 -0.55 8.46 8.94 2cwhA1 SER 146 HA -0.03 0.33 1.10 -0.75 4.49 5.14 2cwhA1 SER 146 HB2 -0.02 -0.02 -0.18 -0.04 3.95 3.69 2cwhA1 SER 146 HB3 -0.00 -0.14 -0.01 -0.04 3.93 3.74 2cwhA1 MET 147 H -0.01 0.60 0.40 -0.55 8.47 8.91 2cwhA1 MET 147 HA 0.00 0.30 1.02 -0.75 4.52 5.09 2cwhA1 MET 147 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.10 2cwhA1 MET 147 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 2cwhA1 MET 147 HG2 0.02 -0.00 -0.10 -0.04 2.63 2.51 2cwhA1 MET 147 HG3 0.03 0.10 -0.10 -0.04 2.56 2.55 2cwhA1 MET 147 HE3 0.02 0.01 -0.13 -0.04 2.10 1.96 2cwhA1 VAL 148 H -0.02 0.57 0.23 -0.55 8.24 8.48 2cwhA1 VAL 148 HA -0.02 0.23 0.97 -0.75 4.13 4.56 2cwhA1 VAL 148 HB -0.16 -0.07 0.04 -0.04 2.12 1.89 2cwhA1 VAL 148 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.77 2cwhA1 VAL 148 HG23 -0.18 -0.01 -0.17 -0.04 0.95 0.54 2cwhA1 ASN 149 H 0.01 0.30 0.18 -0.55 8.53 8.47 2cwhA1 ASN 149 HA 0.05 0.01 0.89 -0.75 4.76 4.96 2cwhA1 ASN 149 HB2 0.08 -0.13 0.07 -0.04 2.88 2.86 2cwhA1 ASN 149 HB3 0.04 0.06 -0.12 -0.04 2.79 2.73 2cwhA1 ASN 149 HD21 -0.01 0.54 -0.05 -0.04 7.03 7.47 2cwhA1 ASN 149 HD22 0.08 -0.22 -0.09 -0.04 7.74 7.47 2cwhA1 SER 150 H 0.12 -0.16 0.11 -0.55 8.46 7.98 2cwhA1 SER 150 HA 0.19 0.34 1.00 -0.75 4.49 5.27 2cwhA1 SER 150 HB2 0.23 0.10 0.25 -0.04 3.95 4.49 2cwhA1 SER 150 HB3 0.16 0.11 0.03 -0.04 3.93 4.19 2cwhA1 MET 151 H 0.21 0.06 0.22 -0.55 8.47 8.41 2cwhA1 MET 151 HA 0.12 0.37 1.04 -0.75 4.52 5.30 2cwhA1 MET 151 HB2 -0.20 0.13 0.03 -0.04 2.15 2.07 2cwhA1 MET 151 HB3 0.39 -0.01 -0.06 -0.04 2.03 2.31 2cwhA1 MET 151 HG2 0.06 0.06 -0.21 -0.04 2.63 2.51 2cwhA1 MET 151 HG3 0.27 0.10 -0.06 -0.04 2.56 2.83 2cwhA1 MET 151 HE3 -0.13 -0.00 0.02 -0.04 2.10 1.94 2cwhA1 THR 152 H -0.19 0.46 0.10 -0.55 8.28 8.10 2cwhA1 THR 152 HA 0.07 0.03 -0.07 -0.75 4.39 3.66 2cwhA1 THR 152 HB -0.12 0.01 0.08 -0.04 4.32 4.24 2cwhA1 THR 152 HG23 -0.01 -0.03 -0.42 -0.04 1.22 0.71 2cwhA1 CYS 153 H 0.08 0.21 0.27 -0.55 8.50 8.52 2cwhA1 CYS 153 HA 0.05 0.14 0.32 -0.75 4.58 4.34 2cwhA1 CYS 153 HB2 0.15 -0.03 0.18 -0.04 2.97 3.23 2cwhA1 CYS 153 HB3 0.08 0.28 -0.04 -0.04 2.97 3.24 2cwhA1 VAL 154 H 0.10 0.41 0.24 -0.55 8.24 8.44 2cwhA1 VAL 154 HA 0.09 0.36 0.95 -0.75 4.13 4.77 2cwhA1 VAL 154 HB 0.23 -0.04 -0.15 -0.04 2.12 2.11 2cwhA1 VAL 154 HG13 0.18 -0.01 -0.46 -0.04 0.97 0.64 2cwhA1 VAL 154 HG23 0.16 -0.03 -0.37 -0.04 0.95 0.67 2cwhA1 VAL 155 H 0.03 0.71 0.21 -0.55 8.24 8.63 2cwhA1 VAL 155 HA -0.11 0.14 0.48 -0.75 4.13 3.90 2cwhA1 VAL 155 HB -0.01 -0.05 -0.01 -0.04 2.12 2.01 2cwhA1 VAL 155 HG13 -0.07 0.08 -0.43 -0.04 0.97 0.50 2cwhA1 VAL 155 HG23 -0.02 0.01 -0.33 -0.04 0.95 0.57 2cwhA1 PRO 156 HA -0.00 -0.02 0.41 -0.51 4.44 4.32 2cwhA1 PRO 156 HB2 -0.22 0.03 -0.02 -0.04 2.28 2.04 2cwhA1 PRO 156 HB3 -0.27 0.02 0.07 -0.04 2.02 1.80 2cwhA1 PRO 156 HG2 -0.66 0.06 0.07 -0.04 2.03 1.46 2cwhA1 PRO 156 HG3 -1.76 -0.06 0.10 -0.04 2.03 0.28 2cwhA1 PRO 156 HD2 -0.27 0.22 0.22 -0.04 3.68 3.82 2cwhA1 PRO 156 HD3 -0.36 0.14 0.45 -0.04 3.65 3.84 2cwhA1 HIS 157 H 0.19 0.04 0.14 -0.55 8.41 8.23 2cwhA1 HIS 157 HA 0.01 0.07 0.35 -0.75 4.63 4.31 2cwhA1 HIS 157 HB2 0.05 0.04 -0.02 -0.04 3.26 3.29 2cwhA1 HIS 157 HB3 0.06 0.00 0.11 -0.04 3.20 3.32 2cwhA1 HIS 157 HD2 0.03 0.05 -0.05 -0.04 6.97 6.96 2cwhA1 HIS 157 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 2cwhA1 GLY 158 H -0.40 0.15 0.17 -0.55 8.43 7.80 2cwhA1 GLY 158 HA2 -0.26 -0.01 0.35 -0.51 4.01 3.58 2cwhA1 GLY 158 HA3 -0.18 0.07 0.55 -0.51 4.01 3.94 2cwhA1 ALA 159 H -0.11 0.54 -0.35 -0.55 8.40 7.94 2cwhA1 ALA 159 HA -0.09 0.11 0.63 -0.75 4.34 4.24 2cwhA1 ALA 159 HB3 -0.13 -0.02 0.02 -0.04 1.41 1.24 2cwhA1 ARG 160 H -0.09 0.04 0.15 -0.55 8.46 8.02 2cwhA1 ARG 160 HA -0.06 0.25 0.89 -0.75 4.34 4.67 2cwhA1 ARG 160 HB2 -0.05 0.03 0.06 -0.04 1.90 1.90 2cwhA1 ARG 160 HB3 -0.05 0.01 -0.03 -0.04 1.80 1.68 2cwhA1 ARG 160 HG2 -0.07 -0.05 0.06 -0.04 1.67 1.57 2cwhA1 ARG 160 HG3 -0.07 0.04 -0.12 -0.04 1.67 1.49 2cwhA1 ARG 160 HD2 -0.04 0.03 -0.05 -0.04 3.22 3.11 2cwhA1 ARG 160 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 2cwhA1 GLN 161 H -0.10 0.03 0.09 -0.55 8.47 7.95 2cwhA1 GLN 161 HA -0.06 0.28 0.83 -0.75 4.36 4.67 2cwhA1 GLN 161 HB2 -0.10 -0.09 -0.00 -0.04 2.15 1.92 2cwhA1 GLN 161 HB3 -0.08 0.13 0.03 -0.04 2.02 2.07 2cwhA1 GLN 161 HG2 -0.06 -0.15 -0.34 -0.04 2.40 1.81 2cwhA1 GLN 161 HG3 -0.06 -0.02 -0.06 -0.04 2.39 2.21 2cwhA1 GLN 161 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 2cwhA1 GLN 161 HE22 -0.04 -0.12 -0.13 -0.04 7.69 7.36 2cwhA1 PRO 162 HA -0.08 0.06 0.04 -0.51 4.44 3.95 2cwhA1 PRO 162 HB2 -0.01 -0.09 -0.32 -0.04 2.28 1.82 2cwhA1 PRO 162 HB3 -0.00 0.06 -0.33 -0.04 2.02 1.70 2cwhA1 PRO 162 HG2 -0.04 0.01 -0.06 -0.04 2.03 1.90 2cwhA1 PRO 162 HG3 -0.01 0.19 -0.08 -0.04 2.03 2.09 2cwhA1 PRO 162 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 2cwhA1 PRO 162 HD3 -0.03 0.17 -0.01 -0.04 3.65 3.75 2cwhA1 LEU 163 H -0.11 0.50 0.25 -0.55 8.37 8.47 2cwhA1 LEU 163 HA -0.08 0.15 0.66 -0.75 4.35 4.33 2cwhA1 LEU 163 HB2 -0.31 0.13 -0.19 -0.04 1.64 1.23 2cwhA1 LEU 163 HB3 -0.53 -0.07 0.12 -0.04 1.64 1.11 2cwhA1 LEU 163 HG -0.08 -0.11 -0.16 -0.04 1.64 1.25 2cwhA1 LEU 163 HD13 -0.77 0.01 0.04 -0.04 0.93 0.18 2cwhA1 LEU 163 HD23 -0.39 -0.01 -0.03 -0.04 0.89 0.42 2cwhA1 PHE 164 H -0.19 0.30 0.27 -0.55 8.34 8.16 2cwhA1 PHE 164 HA 0.12 0.03 0.51 -0.75 4.62 4.52 2cwhA1 PHE 164 HB2 0.06 0.03 0.00 -0.04 3.15 3.21 2cwhA1 PHE 164 HB3 0.08 0.03 0.07 -0.04 3.06 3.20 2cwhA1 PHE 164 HD2 0.06 -0.01 -0.08 -0.04 7.28 7.21 2cwhA1 PHE 164 HE2 0.01 0.01 0.03 -0.04 7.38 7.38 2cwhA1 PHE 164 HZ -0.00 0.02 0.02 -0.04 7.32 7.32 2cwhA1 GLY 165 H 0.22 0.05 0.10 -0.55 8.43 8.25 2cwhA1 GLY 165 HA2 0.15 0.57 0.52 -0.51 4.01 4.74 2cwhA1 GLY 165 HA3 0.15 -0.19 0.18 -0.51 4.01 3.64 2cwhA1 THR 166 H 0.15 0.16 0.19 -0.55 8.28 8.23 2cwhA1 THR 166 HA 0.15 0.16 0.43 -0.75 4.39 4.37 2cwhA1 THR 166 HB 0.14 -0.05 0.13 -0.04 4.32 4.49 2cwhA1 THR 166 HG23 0.19 -0.01 0.08 -0.04 1.22 1.43 2cwhA1 ASN 167 H 0.11 -0.21 -0.36 -0.55 8.53 7.52 2cwhA1 ASN 167 HA 0.05 0.29 0.54 -0.75 4.76 4.88 2cwhA1 ASN 167 HB2 0.03 0.03 -0.05 -0.04 2.88 2.85 2cwhA1 ASN 167 HB3 0.01 0.08 0.09 -0.04 2.79 2.92 2cwhA1 ASN 167 HD21 0.03 -0.19 0.09 -0.04 7.03 6.93 2cwhA1 ASN 167 HD22 -0.15 0.23 0.08 -0.04 7.74 7.86 2cwhA1 PRO 168 HA 0.05 0.27 0.85 -0.51 4.44 5.09 2cwhA1 PRO 168 HB2 0.00 -0.02 -0.15 -0.04 2.28 2.07 2cwhA1 PRO 168 HB3 0.01 -0.10 -0.11 -0.04 2.02 1.78 2cwhA1 PRO 168 HG2 -0.07 0.00 0.02 -0.04 2.03 1.94 2cwhA1 PRO 168 HG3 -0.08 0.02 -0.05 -0.04 2.03 1.88 2cwhA1 PRO 168 HD2 0.01 0.36 0.20 -0.04 3.68 4.21 2cwhA1 PRO 168 HD3 0.04 -0.04 -0.07 -0.04 3.65 3.53 2cwhA1 ILE 169 H 0.10 0.65 0.40 -0.55 8.25 8.85 2cwhA1 ILE 169 HA 0.07 0.31 1.05 -0.75 4.18 4.85 2cwhA1 ILE 169 HB 0.23 -0.05 0.12 -0.04 1.89 2.15 2cwhA1 ILE 169 HG12 0.07 0.02 -0.02 -0.04 1.49 1.52 2cwhA1 ILE 169 HG13 0.08 0.01 -0.31 -0.04 1.21 0.96 2cwhA1 ILE 169 HG23 0.19 0.00 -0.08 -0.04 0.93 1.00 2cwhA1 ILE 169 HD13 0.10 0.00 -0.05 -0.04 0.88 0.89 2cwhA1 ALA 170 H 0.03 0.68 0.38 -0.55 8.40 8.95 2cwhA1 ALA 170 HA -0.03 0.20 1.01 -0.75 4.34 4.76 2cwhA1 ALA 170 HB3 0.03 -0.03 -0.06 -0.04 1.41 1.30 2cwhA1 PHE 171 H -0.48 0.63 0.38 -0.55 8.34 8.32 2cwhA1 PHE 171 HA -0.27 0.37 1.10 -0.75 4.62 5.06 2cwhA1 PHE 171 HB2 -0.71 0.01 -0.11 -0.04 3.15 2.30 2cwhA1 PHE 171 HB3 -1.70 -0.11 0.09 -0.04 3.06 1.29 2cwhA1 PHE 171 HD2 -0.09 -0.04 -0.09 -0.04 7.28 7.02 2cwhA1 PHE 171 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.24 2cwhA1 PHE 171 HZ 0.09 -0.02 -0.09 -0.04 7.32 7.27 2cwhA1 GLY 172 H -0.64 0.69 0.41 -0.55 8.43 8.34 2cwhA1 GLY 172 HA2 -0.28 0.32 1.07 -0.51 4.01 4.61 2cwhA1 GLY 172 HA3 -0.19 -0.03 0.25 -0.51 4.01 3.53 2cwhA1 ALA 173 H -0.16 0.68 0.31 -0.55 8.40 8.68 2cwhA1 ALA 173 HA -0.16 0.22 0.88 -0.75 4.34 4.53 2cwhA1 ALA 173 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 2cwhA1 PRO 174 HA 0.06 0.09 0.57 -0.51 4.44 4.65 2cwhA1 PRO 174 HB2 0.10 -0.03 -0.01 -0.04 2.28 2.30 2cwhA1 PRO 174 HB3 0.06 0.40 0.18 -0.04 2.02 2.62 2cwhA1 PRO 174 HG2 0.38 -0.14 -0.04 -0.04 2.03 2.19 2cwhA1 PRO 174 HG3 0.10 0.12 -0.14 -0.04 2.03 2.07 2cwhA1 PRO 174 HD2 0.04 0.01 0.08 -0.04 3.68 3.77 2cwhA1 PRO 174 HD3 -0.01 0.42 -0.04 -0.04 3.65 3.99 2cwhA1 ARG 175 H 0.02 0.42 0.13 -0.55 8.46 8.48 2cwhA1 ARG 175 HA -0.03 0.08 0.74 -0.75 4.34 4.38 2cwhA1 ARG 175 HB2 -0.04 -0.11 -0.07 -0.04 1.90 1.64 2cwhA1 ARG 175 HB3 -0.01 0.05 -0.18 -0.04 1.80 1.62 2cwhA1 ARG 175 HG2 -0.01 0.04 -0.23 -0.04 1.67 1.42 2cwhA1 ARG 175 HG3 -0.03 -0.06 -0.22 -0.04 1.67 1.32 2cwhA1 ARG 175 HD2 -0.01 -0.06 -0.16 -0.04 3.22 2.96 2cwhA1 ARG 175 HD3 -0.04 0.31 -0.21 -0.04 3.22 3.24 2cwhA1 ALA 176 H -0.04 0.53 0.20 -0.55 8.40 8.55 2cwhA1 ALA 176 HA -0.02 0.10 0.39 -0.75 4.34 4.07 2cwhA1 ALA 176 HB3 -0.04 -0.03 -0.04 -0.04 1.41 1.27 2cwhA1 GLY 177 H -0.03 0.02 -0.18 -0.55 8.43 7.69 2cwhA1 GLY 177 HA2 -0.03 0.22 0.76 -0.51 4.01 4.44 2cwhA1 GLY 177 HA3 -0.03 -0.03 0.32 -0.51 4.01 3.77 2cwhA1 GLY 178 H -0.04 0.45 -0.28 -0.55 8.43 8.01 2cwhA1 GLY 178 HA2 -0.08 0.04 0.32 -0.51 4.01 3.79 2cwhA1 GLY 178 HA3 -0.07 0.04 0.37 -0.51 4.01 3.84 2cwhA1 GLU 179 H -0.23 0.06 0.10 -0.55 8.60 7.99 2cwhA1 GLU 179 HA -0.20 0.10 0.46 -0.75 4.29 3.90 2cwhA1 GLU 179 HB2 -0.98 -0.03 0.06 -0.04 2.09 1.09 2cwhA1 GLU 179 HB3 -0.95 0.05 0.07 -0.04 1.99 1.12 2cwhA1 GLU 179 HG2 -0.33 0.03 0.03 -0.04 2.34 2.03 2cwhA1 GLU 179 HG3 -0.29 -0.06 0.03 -0.04 2.34 1.99 2cwhA1 PRO 180 HA 0.02 0.08 0.43 -0.51 4.44 4.45 2cwhA1 PRO 180 HB2 0.11 -0.07 -0.08 -0.04 2.28 2.19 2cwhA1 PRO 180 HB3 0.03 0.03 -0.12 -0.04 2.02 1.92 2cwhA1 PRO 180 HG2 0.04 0.04 -0.03 -0.04 2.03 2.04 2cwhA1 PRO 180 HG3 0.01 0.10 -0.15 -0.04 2.03 1.95 2cwhA1 PRO 180 HD2 -0.04 0.04 0.13 -0.04 3.68 3.77 2cwhA1 PRO 180 HD3 -0.08 0.14 0.19 -0.04 3.65 3.86 2cwhA1 ILE 181 H 0.06 0.62 0.28 -0.55 8.25 8.65 2cwhA1 ILE 181 HA 0.13 0.10 0.61 -0.75 4.18 4.26 2cwhA1 ILE 181 HB 0.13 -0.03 0.16 -0.04 1.89 2.11 2cwhA1 ILE 181 HG12 0.06 0.01 -0.03 -0.04 1.49 1.49 2cwhA1 ILE 181 HG13 0.05 0.04 -0.05 -0.04 1.21 1.20 2cwhA1 ILE 181 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.95 2cwhA1 ILE 181 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.81 2cwhA1 VAL 182 H 0.13 0.34 0.16 -0.55 8.24 8.32 2cwhA1 VAL 182 HA 0.02 0.40 1.08 -0.75 4.13 4.87 2cwhA1 VAL 182 HB 0.01 -0.05 -0.02 -0.04 2.12 2.02 2cwhA1 VAL 182 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.82 2cwhA1 VAL 182 HG23 0.07 -0.01 -0.35 -0.04 0.95 0.61 2cwhA1 PHE 183 H -0.04 0.55 0.37 -0.55 8.34 8.66 2cwhA1 PHE 183 HA 0.04 0.10 0.83 -0.75 4.62 4.83 2cwhA1 PHE 183 HB2 0.04 -0.02 0.11 -0.04 3.15 3.24 2cwhA1 PHE 183 HB3 0.10 0.04 -0.04 -0.04 3.06 3.12 2cwhA1 PHE 183 HD2 0.10 0.01 -0.29 -0.04 7.28 7.05 2cwhA1 PHE 183 HE2 -0.09 0.06 -0.17 -0.04 7.38 7.14 2cwhA1 PHE 183 HZ -0.02 0.03 -0.14 -0.04 7.32 7.15 2cwhA1 ASP 184 H 0.28 0.26 0.07 -0.55 8.40 8.46 2cwhA1 ASP 184 HA 0.24 0.21 0.79 -0.75 4.63 5.11 2cwhA1 ASP 184 HB2 0.27 0.06 -0.11 -0.04 2.71 2.88 2cwhA1 ASP 184 HB3 0.28 0.01 0.11 -0.04 2.70 3.05 2cwhA1 LEU 185 H 0.23 0.72 0.31 -0.55 8.37 9.08 2cwhA1 LEU 185 HA 0.02 0.10 1.01 -0.75 4.35 4.72 2cwhA1 LEU 185 HB2 -0.21 0.18 0.04 -0.04 1.64 1.62 2cwhA1 LEU 185 HB3 -0.09 -0.04 -0.09 -0.04 1.64 1.38 2cwhA1 LEU 185 HG 0.13 0.07 0.12 -0.04 1.64 1.92 2cwhA1 LEU 185 HD13 -0.18 -0.00 -0.20 -0.04 0.93 0.51 2cwhA1 LEU 185 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.25 2cwhA1 ALA 186 H -0.01 0.10 0.16 -0.55 8.40 8.11 2cwhA1 ALA 186 HA 0.04 0.05 0.52 -0.75 4.34 4.19 2cwhA1 ALA 186 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 2cwhA1 THR 187 H 0.09 0.54 0.12 -0.55 8.28 8.49 2cwhA1 THR 187 HA 0.25 0.10 0.68 -0.75 4.39 4.68 2cwhA1 THR 187 HB 0.20 -0.02 0.14 -0.04 4.32 4.60 2cwhA1 THR 187 HG23 0.15 -0.01 -0.04 -0.04 1.22 1.29 2cwhA1 SER 188 H 0.13 0.05 -0.18 -0.55 8.46 7.91 2cwhA1 SER 188 HA 0.17 0.11 0.57 -0.75 4.49 4.60 2cwhA1 SER 188 HB2 0.13 0.07 0.09 -0.04 3.95 4.20 2cwhA1 SER 188 HB3 0.15 -0.04 0.02 -0.04 3.93 4.02 2cwhA1 ALA 189 H 0.13 0.80 0.27 -0.55 8.40 9.06 2cwhA1 ALA 189 HA 0.17 -0.02 0.35 -0.75 4.34 4.09 2cwhA1 ALA 189 HB3 0.10 0.02 0.03 -0.04 1.41 1.51 2cwhA1 ILE 190 H 0.09 0.22 -0.24 -0.55 8.25 7.78 2cwhA1 ILE 190 HA 0.05 0.10 0.53 -0.75 4.18 4.11 2cwhA1 ILE 190 HB 0.04 0.12 -0.16 -0.04 1.89 1.85 2cwhA1 ILE 190 HG12 0.04 0.12 -0.11 -0.04 1.49 1.49 2cwhA1 ILE 190 HG13 0.03 -0.06 0.09 -0.04 1.21 1.24 2cwhA1 ILE 190 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 2cwhA1 ILE 190 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 2cwhA1 ALA 191 H 0.07 0.13 0.10 -0.55 8.40 8.16 2cwhA1 ALA 191 HA 0.14 0.12 0.58 -0.75 4.34 4.43 2cwhA1 ALA 191 HB3 0.16 0.00 0.09 -0.04 1.41 1.62 2cwhA1 HIS 192 H 0.27 0.17 0.17 -0.55 8.41 8.47 2cwhA1 HIS 192 HA 0.10 0.15 0.36 -0.75 4.63 4.49 2cwhA1 HIS 192 HB2 0.15 0.03 0.13 -0.04 3.26 3.53 2cwhA1 HIS 192 HB3 0.17 -0.02 0.11 -0.04 3.20 3.42 2cwhA1 HIS 192 HD2 0.13 0.04 -0.04 -0.04 6.97 7.06 2cwhA1 HIS 192 HE1 0.14 0.05 -0.05 -0.04 7.75 7.86 2cwhA1 GLY 193 H 0.22 0.08 -0.15 -0.55 8.43 8.03 2cwhA1 GLY 193 HA2 0.23 0.15 0.36 -0.51 4.01 4.24 2cwhA1 GLY 193 HA3 0.08 0.12 0.27 -0.51 4.01 3.97 2cwhA1 ASP 194 H 0.05 0.14 -0.41 -0.55 8.40 7.63 2cwhA1 ASP 194 HA -0.10 0.07 0.51 -0.75 4.63 4.35 2cwhA1 ASP 194 HB2 0.02 0.10 0.07 -0.04 2.71 2.87 2cwhA1 ASP 194 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 2cwhA1 VAL 195 H -0.04 0.34 -0.30 -0.55 8.24 7.69 2cwhA1 VAL 195 HA -0.04 0.06 0.45 -0.75 4.13 3.85 2cwhA1 VAL 195 HB -0.23 0.16 0.10 -0.04 2.12 2.11 2cwhA1 VAL 195 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 2cwhA1 VAL 195 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 2cwhA1 GLN 196 H -0.07 0.42 -0.17 -0.55 8.47 8.11 2cwhA1 GLN 196 HA -0.00 0.05 0.37 -0.75 4.36 4.03 2cwhA1 GLN 196 HB2 0.20 0.14 0.15 -0.04 2.15 2.59 2cwhA1 GLN 196 HB3 0.19 -0.00 0.01 -0.04 2.02 2.17 2cwhA1 GLN 196 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 2cwhA1 GLN 196 HG3 -0.10 0.15 0.02 -0.04 2.39 2.42 2cwhA1 GLN 196 HE21 0.29 0.03 -0.05 -0.04 6.97 7.20 2cwhA1 GLN 196 HE22 0.52 -0.09 -0.20 -0.04 7.69 7.88 2cwhA1 ILE 197 H -0.10 0.35 -0.19 -0.55 8.25 7.77 2cwhA1 ILE 197 HA -0.10 0.06 0.42 -0.75 4.18 3.80 2cwhA1 ILE 197 HB -0.18 0.03 0.13 -0.04 1.89 1.83 2cwhA1 ILE 197 HG12 -0.72 0.00 -0.00 -0.04 1.49 0.72 2cwhA1 ILE 197 HG13 -0.69 0.20 0.07 -0.04 1.21 0.75 2cwhA1 ILE 197 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.62 2cwhA1 ILE 197 HD13 -0.60 -0.03 -0.12 -0.04 0.88 0.08 2cwhA1 ALA 198 H -0.05 0.49 -0.28 -0.55 8.40 8.01 2cwhA1 ALA 198 HA -0.03 -0.01 0.37 -0.75 4.34 3.91 2cwhA1 ALA 198 HB3 -0.02 0.06 0.07 -0.04 1.41 1.47 2cwhA1 ALA 199 H -0.02 0.48 -0.28 -0.55 8.40 8.04 2cwhA1 ALA 199 HA -0.00 -0.01 0.44 -0.75 4.34 4.02 2cwhA1 ALA 199 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2cwhA1 ARG 200 H 0.00 0.45 -0.18 -0.55 8.46 8.19 2cwhA1 ARG 200 HA 0.02 0.02 0.41 -0.75 4.34 4.04 2cwhA1 ARG 200 HB2 0.05 0.03 0.13 -0.04 1.90 2.06 2cwhA1 ARG 200 HB3 0.00 0.09 0.17 -0.04 1.80 2.02 2cwhA1 ARG 200 HG2 0.02 0.01 -0.12 -0.04 1.67 1.53 2cwhA1 ARG 200 HG3 0.04 -0.02 0.05 -0.04 1.67 1.69 2cwhA1 ARG 200 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.18 2cwhA1 ARG 200 HD3 0.11 -0.00 -0.01 -0.04 3.22 3.28 2cwhA1 GLU 201 H -0.02 0.47 -0.18 -0.55 8.60 8.33 2cwhA1 GLU 201 HA -0.01 0.09 0.59 -0.75 4.29 4.20 2cwhA1 GLU 201 HB2 -0.03 -0.01 0.05 -0.04 2.09 2.06 2cwhA1 GLU 201 HB3 -0.02 -0.05 0.11 -0.04 1.99 1.99 2cwhA1 GLU 201 HG2 -0.04 -0.04 -0.04 -0.04 2.34 2.18 2cwhA1 GLU 201 HG3 -0.05 0.34 0.06 -0.04 2.34 2.65 2cwhA1 GLY 202 H -0.01 0.29 -0.53 -0.55 8.43 7.63 2cwhA1 GLY 202 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 2cwhA1 GLY 202 HA3 -0.00 0.01 0.42 -0.51 4.01 3.92 2cwhA1 ARG 203 H -0.01 0.48 -0.00 -0.55 8.46 8.38 2cwhA1 ARG 203 HA -0.01 0.12 0.82 -0.75 4.34 4.52 2cwhA1 ARG 203 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 2cwhA1 ARG 203 HB3 -0.01 0.08 0.01 -0.04 1.80 1.85 2cwhA1 ARG 203 HG2 -0.01 0.11 -0.24 -0.04 1.67 1.49 2cwhA1 ARG 203 HG3 -0.02 -0.06 -0.03 -0.04 1.67 1.51 2cwhA1 ARG 203 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 2cwhA1 ARG 203 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2cwhA1 LEU 204 H -0.00 0.10 0.18 -0.55 8.37 8.10 2cwhA1 LEU 204 HA 0.00 0.15 0.79 -0.75 4.35 4.54 2cwhA1 LEU 204 HB2 0.00 -0.05 0.08 -0.04 1.64 1.63 2cwhA1 LEU 204 HB3 0.00 0.07 0.05 -0.04 1.64 1.72 2cwhA1 LEU 204 HG 0.00 0.03 -0.02 -0.04 1.64 1.61 2cwhA1 LEU 204 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2cwhA1 LEU 204 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 2cwhA1 LEU 205 H 0.00 0.69 0.34 -0.55 8.37 8.87 2cwhA1 LEU 205 HA 0.00 0.15 0.81 -0.75 4.35 4.56 2cwhA1 LEU 205 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 2cwhA1 LEU 205 HB3 0.01 0.04 0.06 -0.04 1.64 1.71 2cwhA1 LEU 205 HG 0.00 0.04 -0.08 -0.04 1.64 1.55 2cwhA1 LEU 205 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2cwhA1 LEU 205 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 2cwhA1 PRO 206 HA 0.01 0.04 0.49 -0.51 4.44 4.47 2cwhA1 PRO 206 HB2 0.02 0.08 0.07 -0.04 2.28 2.41 2cwhA1 PRO 206 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2cwhA1 PRO 206 HG2 0.02 0.05 -0.02 -0.04 2.03 2.03 2cwhA1 PRO 206 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2cwhA1 PRO 206 HD2 0.01 0.05 0.21 -0.04 3.68 3.90 2cwhA1 PRO 206 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 2cwhA1 ALA 207 H 0.01 0.07 0.15 -0.55 8.40 8.09 2cwhA1 ALA 207 HA 0.02 0.06 0.40 -0.75 4.34 4.07 2cwhA1 ALA 207 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 2cwhA1 GLY 208 H 0.02 0.13 0.18 -0.55 8.43 8.22 2cwhA1 GLY 208 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 2cwhA1 GLY 208 HA3 0.04 0.13 0.54 -0.51 4.01 4.21 2cwhA1 MET 209 H 0.03 0.21 -0.10 -0.55 8.47 8.07 2cwhA1 MET 209 HA 0.06 0.10 0.64 -0.75 4.52 4.57 2cwhA1 MET 209 HB2 0.03 0.04 0.01 -0.04 2.15 2.19 2cwhA1 MET 209 HB3 0.04 -0.08 -0.05 -0.04 2.03 1.89 2cwhA1 MET 209 HG2 0.03 0.28 -0.17 -0.04 2.63 2.72 2cwhA1 MET 209 HG3 0.03 -0.06 -0.06 -0.04 2.56 2.43 2cwhA1 MET 209 HE3 0.05 0.06 -0.30 -0.04 2.10 1.87 2cwhA1 GLY 210 H 0.03 0.16 0.12 -0.55 8.43 8.20 2cwhA1 GLY 210 HA2 0.04 0.04 0.49 -0.51 4.01 4.07 2cwhA1 GLY 210 HA3 0.04 0.14 0.41 -0.51 4.01 4.09 2cwhA1 VAL 211 H 0.03 0.71 0.29 -0.55 8.24 8.71 2cwhA1 VAL 211 HA 0.01 0.10 0.78 -0.75 4.13 4.27 2cwhA1 VAL 211 HB 0.01 -0.08 -0.45 -0.04 2.12 1.55 2cwhA1 VAL 211 HG13 0.01 -0.02 -0.46 -0.04 0.97 0.46 2cwhA1 VAL 211 HG23 0.01 0.03 -0.19 -0.04 0.95 0.76 2cwhA1 ASP 212 H 0.01 0.51 0.11 -0.55 8.40 8.49 2cwhA1 ASP 212 HA 0.02 0.30 0.52 -0.75 4.63 4.71 2cwhA1 ASP 212 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 2cwhA1 ASP 212 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 2cwhA1 ARG 213 H 0.01 0.20 0.06 -0.55 8.46 8.18 2cwhA1 ARG 213 HA 0.01 0.45 0.28 -0.75 4.34 4.33 2cwhA1 ARG 213 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 2cwhA1 ARG 213 HB3 0.02 0.12 0.08 -0.04 1.80 1.97 2cwhA1 ARG 213 HG2 0.01 -0.07 0.10 -0.04 1.67 1.68 2cwhA1 ARG 213 HG3 0.01 -0.05 -0.11 -0.04 1.67 1.47 2cwhA1 ARG 213 HD2 0.01 -0.07 0.01 -0.04 3.22 3.14 2cwhA1 ARG 213 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2cwhA1 ASP 214 H 0.00 -0.08 -0.48 -0.55 8.40 7.29 2cwhA1 ASP 214 HA -0.00 0.25 0.77 -0.75 4.63 4.89 2cwhA1 ASP 214 HB2 -0.00 -0.10 0.00 -0.04 2.71 2.57 2cwhA1 ASP 214 HB3 -0.00 0.04 0.12 -0.04 2.70 2.81 2cwhA1 GLY 215 H -0.00 0.57 -0.30 -0.55 8.43 8.15 2cwhA1 GLY 215 HA2 -0.01 0.08 0.21 -0.51 4.01 3.78 2cwhA1 GLY 215 HA3 -0.01 0.16 0.49 -0.51 4.01 4.14 2cwhA1 LEU 216 H -0.00 -0.09 -0.27 -0.55 8.37 7.46 2cwhA1 LEU 216 HA -0.00 0.23 0.67 -0.75 4.35 4.49 2cwhA1 LEU 216 HB2 0.00 -0.13 0.02 -0.04 1.64 1.50 2cwhA1 LEU 216 HB3 0.00 0.09 0.03 -0.04 1.64 1.73 2cwhA1 LEU 216 HG -0.00 0.01 -0.17 -0.04 1.64 1.44 2cwhA1 LEU 216 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2cwhA1 LEU 216 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 2cwhA1 PRO 217 HA 0.01 0.20 0.55 -0.51 4.44 4.70 2cwhA1 PRO 217 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 2cwhA1 PRO 217 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2cwhA1 PRO 217 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 2cwhA1 PRO 217 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 2cwhA1 PRO 217 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2cwhA1 PRO 217 HD3 -0.00 0.25 0.28 -0.04 3.65 4.13 2cwhA1 THR 218 H 0.01 0.57 0.34 -0.55 8.28 8.65 2cwhA1 THR 218 HA 0.01 0.14 0.71 -0.75 4.39 4.49 2cwhA1 THR 218 HB 0.01 0.12 -0.20 -0.04 4.32 4.21 2cwhA1 THR 218 HG23 0.02 0.01 -0.44 -0.04 1.22 0.77 2cwhA1 GLN 219 H 0.01 0.14 0.14 -0.55 8.47 8.21 2cwhA1 GLN 219 HA 0.01 0.25 0.79 -0.75 4.36 4.66 2cwhA1 GLN 219 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 2cwhA1 GLN 219 HB3 0.01 0.10 0.19 -0.04 2.02 2.28 2cwhA1 GLN 219 HG2 0.01 0.11 -0.23 -0.04 2.40 2.25 2cwhA1 GLN 219 HG3 0.01 -0.11 -0.22 -0.04 2.39 2.03 2cwhA1 GLN 219 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 2cwhA1 GLN 219 HE22 0.01 -0.00 0.06 -0.04 7.69 7.71 2cwhA1 GLU 220 H 0.01 0.01 -0.02 -0.55 8.60 8.05 2cwhA1 GLU 220 HA 0.01 0.29 0.70 -0.75 4.29 4.52 2cwhA1 GLU 220 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 2cwhA1 GLU 220 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 2cwhA1 GLU 220 HG2 0.01 -0.11 -0.00 -0.04 2.34 2.19 2cwhA1 GLU 220 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 2cwhA1 PRO 221 HA -0.00 0.05 0.33 -0.51 4.44 4.31 2cwhA1 PRO 221 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.32 2cwhA1 PRO 221 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 2cwhA1 PRO 221 HG2 -0.00 -0.07 0.03 -0.04 2.03 1.94 2cwhA1 PRO 221 HG3 -0.01 0.27 -0.19 -0.04 2.03 2.06 2cwhA1 PRO 221 HD2 0.00 0.06 0.28 -0.04 3.68 3.98 2cwhA1 PRO 221 HD3 0.00 0.21 0.28 -0.04 3.65 4.10 2cwhA1 ARG 222 H 0.01 0.16 -0.28 -0.55 8.46 7.80 2cwhA1 ARG 222 HA 0.02 0.11 0.37 -0.75 4.34 4.08 2cwhA1 ARG 222 HB2 0.01 -0.05 0.01 -0.04 1.90 1.83 2cwhA1 ARG 222 HB3 0.02 0.05 -0.04 -0.04 1.80 1.79 2cwhA1 ARG 222 HG2 0.01 0.01 0.04 -0.04 1.67 1.68 2cwhA1 ARG 222 HG3 0.01 0.05 0.00 -0.04 1.67 1.70 2cwhA1 ARG 222 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 2cwhA1 ARG 222 HD3 0.01 0.10 -0.03 -0.04 3.22 3.26 2cwhA1 ALA 223 H 0.01 0.12 -0.30 -0.55 8.40 7.68 2cwhA1 ALA 223 HA 0.02 0.10 0.39 -0.75 4.34 4.09 2cwhA1 ALA 223 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 2cwhA1 ILE 224 H 0.02 0.28 -0.38 -0.55 8.25 7.61 2cwhA1 ILE 224 HA 0.03 0.17 0.42 -0.75 4.18 4.06 2cwhA1 ILE 224 HB 0.01 0.09 0.02 -0.04 1.89 1.97 2cwhA1 ILE 224 HG12 0.03 0.09 -0.14 -0.04 1.49 1.43 2cwhA1 ILE 224 HG13 0.02 0.01 -0.23 -0.04 1.21 0.97 2cwhA1 ILE 224 HG23 0.05 0.01 -0.32 -0.04 0.93 0.63 2cwhA1 ILE 224 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.59 2cwhA1 LEU 225 H 0.02 0.47 -0.16 -0.55 8.37 8.16 2cwhA1 LEU 225 HA 0.10 0.06 0.36 -0.75 4.35 4.12 2cwhA1 LEU 225 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 2cwhA1 LEU 225 HB3 0.07 -0.03 0.01 -0.04 1.64 1.64 2cwhA1 LEU 225 HG -0.03 0.15 -0.04 -0.04 1.64 1.68 2cwhA1 LEU 225 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2cwhA1 LEU 225 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.61 2cwhA1 ASP 226 H 0.04 0.43 -0.35 -0.55 8.40 7.97 2cwhA1 ASP 226 HA 0.05 0.15 0.78 -0.75 4.63 4.85 2cwhA1 ASP 226 HB2 0.03 -0.02 0.19 -0.04 2.71 2.87 2cwhA1 ASP 226 HB3 0.03 -0.04 0.13 -0.04 2.70 2.78 2cwhA1 GLY 227 H 0.06 0.37 -0.15 -0.55 8.43 8.17 2cwhA1 GLY 227 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 2cwhA1 GLY 227 HA3 0.03 0.04 0.65 -0.51 4.01 4.22 2cwhA1 GLY 228 H 0.05 0.09 -0.51 -0.55 8.43 7.51 2cwhA1 GLY 228 HA2 0.02 0.04 0.07 -0.51 4.01 3.63 2cwhA1 GLY 228 HA3 0.03 0.07 0.43 -0.51 4.01 4.03 2cwhA1 ALA 229 H 0.04 0.48 0.29 -0.55 8.40 8.66 2cwhA1 ALA 229 HA 0.08 0.13 0.64 -0.75 4.34 4.42 2cwhA1 ALA 229 HB3 0.03 0.03 -0.12 -0.04 1.41 1.31 2cwhA1 LEU 230 H 0.09 0.96 0.46 -0.55 8.37 9.33 2cwhA1 LEU 230 HA 0.07 0.19 1.11 -0.75 4.35 4.96 2cwhA1 LEU 230 HB2 0.12 -0.05 0.00 -0.04 1.64 1.68 2cwhA1 LEU 230 HB3 0.11 0.01 0.18 -0.04 1.64 1.89 2cwhA1 LEU 230 HG 0.14 0.01 -0.14 -0.04 1.64 1.61 2cwhA1 LEU 230 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.96 2cwhA1 LEU 230 HD23 0.06 0.00 -0.10 -0.04 0.89 0.82 2cwhA1 LEU 231 H 0.08 0.55 0.28 -0.55 8.37 8.74 2cwhA1 LEU 231 HA 0.07 0.20 0.91 -0.75 4.35 4.77 2cwhA1 LEU 231 HB2 0.07 0.14 -0.06 -0.04 1.64 1.74 2cwhA1 LEU 231 HB3 0.07 0.04 0.04 -0.04 1.64 1.76 2cwhA1 LEU 231 HG 0.04 -0.11 -0.42 -0.04 1.64 1.11 2cwhA1 LEU 231 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 2cwhA1 LEU 231 HD23 0.03 0.03 -0.18 -0.04 0.89 0.72 2cwhA1 PRO 232 HA 0.16 0.11 0.61 -0.51 4.44 4.80 2cwhA1 PRO 232 HB2 0.03 0.05 -0.18 -0.04 2.28 2.14 2cwhA1 PRO 232 HB3 0.16 -0.02 -0.06 -0.04 2.02 2.06 2cwhA1 PRO 232 HG2 0.09 -0.05 0.03 -0.04 2.03 2.05 2cwhA1 PRO 232 HG3 0.14 -0.08 0.04 -0.04 2.03 2.09 2cwhA1 PRO 232 HD2 0.09 0.06 0.20 -0.04 3.68 3.99 2cwhA1 PRO 232 HD3 0.11 0.36 0.11 -0.04 3.65 4.19 2cwhA1 PHE 233 H 0.33 0.67 0.09 -0.55 8.34 8.87 2cwhA1 PHE 233 HA 0.02 0.08 0.52 -0.75 4.62 4.48 2cwhA1 PHE 233 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 2cwhA1 PHE 233 HB3 0.02 0.20 -0.34 -0.04 3.06 2.90 2cwhA1 PHE 233 HD2 -0.01 0.11 -0.00 -0.04 7.28 7.33 2cwhA1 PHE 233 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 2cwhA1 PHE 233 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 2cwhA1 GLY 234 H 0.04 0.17 0.16 -0.55 8.43 8.26 2cwhA1 GLY 234 HA2 -0.13 0.05 0.35 -0.51 4.01 3.77 2cwhA1 GLY 234 HA3 -0.47 0.03 0.32 -0.51 4.01 3.39 2cwhA1 GLY 235 H -0.07 0.22 -0.22 -0.55 8.43 7.81 2cwhA1 GLY 235 HA2 0.02 0.13 0.28 -0.51 4.01 3.93 2cwhA1 GLY 235 HA3 -0.15 -0.02 0.35 -0.51 4.01 3.68 2cwhA1 HIS 236 H -0.42 0.16 0.22 -0.55 8.41 7.82 2cwhA1 HIS 236 HA -0.32 0.03 0.43 -0.75 4.63 4.02 2cwhA1 HIS 236 HB2 -0.18 0.04 0.11 -0.04 3.26 3.19 2cwhA1 HIS 236 HB3 -0.70 0.02 0.14 -0.04 3.20 2.61 2cwhA1 HIS 236 HD2 -0.09 0.01 -0.12 -0.04 6.97 6.72 2cwhA1 HIS 236 HE1 -0.09 0.02 0.02 -0.04 7.75 7.66 2cwhA1 LYS 237 H -0.74 0.35 -0.06 -0.55 8.42 7.42 2cwhA1 LYS 237 HA -0.25 0.07 0.57 -0.75 4.32 3.96 2cwhA1 LYS 237 HB2 -0.45 0.14 0.16 -0.04 1.87 1.68 2cwhA1 LYS 237 HB3 -0.28 -0.00 0.02 -0.04 1.79 1.50 2cwhA1 LYS 237 HG2 -0.28 0.00 0.02 -0.04 1.46 1.16 2cwhA1 LYS 237 HG3 -0.98 -0.05 0.06 -0.04 1.46 0.44 2cwhA1 LYS 237 HD2 -0.23 0.02 0.03 -0.04 1.69 1.47 2cwhA1 LYS 237 HD3 -0.15 0.01 0.01 -0.04 1.68 1.51 2cwhA1 LYS 237 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2cwhA1 LYS 237 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.89 2cwhA1 GLY 238 H -0.52 0.38 -0.19 -0.55 8.43 7.55 2cwhA1 GLY 238 HA2 -0.46 -0.02 0.45 -0.51 4.01 3.47 2cwhA1 GLY 238 HA3 -0.75 0.48 0.32 -0.51 4.01 3.56 2cwhA1 SER 239 H -0.13 0.45 -0.33 -0.55 8.46 7.90 2cwhA1 SER 239 HA 0.15 0.03 0.43 -0.75 4.49 4.34 2cwhA1 SER 239 HB2 0.12 0.13 0.12 -0.04 3.95 4.29 2cwhA1 SER 239 HB3 0.09 0.14 0.15 -0.04 3.93 4.27 2cwhA1 ALA 240 H -0.04 0.47 -0.21 -0.55 8.40 8.08 2cwhA1 ALA 240 HA 0.02 0.01 0.45 -0.75 4.34 4.07 2cwhA1 ALA 240 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 2cwhA1 LEU 241 H -0.06 0.47 -0.19 -0.55 8.37 8.04 2cwhA1 LEU 241 HA -0.02 0.01 0.45 -0.75 4.35 4.04 2cwhA1 LEU 241 HB2 0.04 0.15 0.18 -0.04 1.64 1.97 2cwhA1 LEU 241 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 2cwhA1 LEU 241 HG -0.03 0.10 0.07 -0.04 1.64 1.73 2cwhA1 LEU 241 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 2cwhA1 LEU 241 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 2cwhA1 SER 242 H -0.06 0.56 -0.19 -0.55 8.46 8.22 2cwhA1 SER 242 HA -0.11 0.05 0.44 -0.75 4.49 4.12 2cwhA1 SER 242 HB2 0.02 0.11 0.07 -0.04 3.95 4.11 2cwhA1 SER 242 HB3 -0.21 0.10 0.13 -0.04 3.93 3.91 2cwhA1 MET 243 H -0.34 0.59 -0.16 -0.55 8.47 8.02 2cwhA1 MET 243 HA -0.78 -0.05 0.44 -0.75 4.52 3.38 2cwhA1 MET 243 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 2cwhA1 MET 243 HB3 -0.07 0.20 0.19 -0.04 2.03 2.31 2cwhA1 MET 243 HG2 -0.02 -0.03 -0.19 -0.04 2.63 2.34 2cwhA1 MET 243 HG3 0.06 -0.05 0.05 -0.04 2.56 2.58 2cwhA1 MET 243 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2cwhA1 MET 244 H -0.11 0.50 -0.25 -0.55 8.47 8.07 2cwhA1 MET 244 HA -0.02 -0.00 0.39 -0.75 4.52 4.13 2cwhA1 MET 244 HB2 -0.02 0.03 0.11 -0.04 2.15 2.22 2cwhA1 MET 244 HB3 -0.03 0.22 0.18 -0.04 2.03 2.36 2cwhA1 MET 244 HG2 0.00 -0.05 -0.27 -0.04 2.63 2.27 2cwhA1 MET 244 HG3 0.00 -0.03 0.00 -0.04 2.56 2.49 2cwhA1 MET 244 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 2cwhA1 VAL 245 H -0.09 0.50 -0.23 -0.55 8.24 7.88 2cwhA1 VAL 245 HA -0.01 -0.01 0.36 -0.75 4.13 3.72 2cwhA1 VAL 245 HB -0.06 0.13 0.15 -0.04 2.12 2.31 2cwhA1 VAL 245 HG13 0.01 -0.06 -0.28 -0.04 0.97 0.60 2cwhA1 VAL 245 HG23 0.01 0.11 -0.04 -0.04 0.95 0.99 2cwhA1 GLU 246 H -0.11 0.53 -0.15 -0.55 8.60 8.33 2cwhA1 GLU 246 HA 0.12 -0.06 0.41 -0.75 4.29 4.01 2cwhA1 GLU 246 HB2 -0.03 0.25 0.21 -0.04 2.09 2.48 2cwhA1 GLU 246 HB3 0.15 -0.06 0.05 -0.04 1.99 2.10 2cwhA1 GLU 246 HG2 -0.20 0.18 0.12 -0.04 2.34 2.40 2cwhA1 GLU 246 HG3 0.10 0.03 0.06 -0.04 2.34 2.48 2cwhA1 LEU 247 H 0.05 0.56 -0.13 -0.55 8.37 8.30 2cwhA1 LEU 247 HA 0.27 -0.03 0.42 -0.75 4.35 4.25 2cwhA1 LEU 247 HB2 0.04 0.12 0.16 -0.04 1.64 1.92 2cwhA1 LEU 247 HB3 0.08 -0.01 0.00 -0.04 1.64 1.66 2cwhA1 LEU 247 HG 0.05 0.09 0.06 -0.04 1.64 1.81 2cwhA1 LEU 247 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2cwhA1 LEU 247 HD23 0.16 -0.01 0.00 -0.04 0.89 0.99 2cwhA1 LEU 248 H 0.03 0.61 -0.13 -0.55 8.37 8.34 2cwhA1 LEU 248 HA 0.02 0.11 0.67 -0.75 4.35 4.39 2cwhA1 LEU 248 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 2cwhA1 LEU 248 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 2cwhA1 LEU 248 HG 0.02 0.10 0.00 -0.04 1.64 1.72 2cwhA1 LEU 248 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2cwhA1 LEU 248 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 2cwhA1 ALA 249 H 0.01 0.70 0.02 -0.55 8.40 8.58 2cwhA1 ALA 249 HA -0.02 0.10 0.45 -0.75 4.34 4.11 2cwhA1 ALA 249 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.28 2cwhA1 ALA 250 H -0.02 0.29 -0.30 -0.55 8.40 7.82 2cwhA1 ALA 250 HA -0.18 0.07 0.82 -0.75 4.34 4.30 2cwhA1 ALA 250 HB3 -0.25 0.07 -0.24 -0.04 1.41 0.95 2cwhA1 GLY 251 H -0.04 0.40 0.15 -0.55 8.43 8.39 2cwhA1 GLY 251 HA2 -0.31 0.03 0.34 -0.51 4.01 3.56 2cwhA1 GLY 251 HA3 0.04 0.02 0.39 -0.51 4.01 3.95 2cwhA1 LEU 252 H -0.01 0.26 -0.17 -0.55 8.37 7.89 2cwhA1 LEU 252 HA 0.01 0.10 0.56 -0.75 4.35 4.26 2cwhA1 LEU 252 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 2cwhA1 LEU 252 HB3 0.02 0.18 0.14 -0.04 1.64 1.94 2cwhA1 LEU 252 HG 0.12 -0.02 0.01 -0.04 1.64 1.71 2cwhA1 LEU 252 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 2cwhA1 LEU 252 HD23 0.14 0.01 -0.30 -0.04 0.89 0.69 2cwhA1 THR 253 H -0.04 0.05 -0.42 -0.55 8.28 7.32 2cwhA1 THR 253 HA 0.03 0.07 0.36 -0.75 4.39 4.09 2cwhA1 THR 253 HB -0.03 -0.03 -0.32 -0.04 4.32 3.91 2cwhA1 THR 253 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.11 2cwhA1 GLY 254 H -0.13 0.62 -0.20 -0.55 8.43 8.17 2cwhA1 GLY 254 HA2 -0.13 0.04 0.24 -0.51 4.01 3.65 2cwhA1 GLY 254 HA3 -0.08 0.11 0.78 -0.51 4.01 4.31 2cwhA1 GLY 255 H -0.17 0.03 -0.04 -0.55 8.43 7.71 2cwhA1 GLY 255 HA2 -0.28 0.02 0.59 -0.51 4.01 3.83 2cwhA1 GLY 255 HA3 -0.24 0.07 0.28 -0.51 4.01 3.62 2cwhA1 ASN 256 H -0.57 0.15 0.22 -0.55 8.53 7.78 2cwhA1 ASN 256 HA -0.40 0.05 0.48 -0.75 4.76 4.14 2cwhA1 ASN 256 HB2 -0.41 0.17 0.20 -0.04 2.88 2.80 2cwhA1 ASN 256 HB3 -0.20 -0.02 0.04 -0.04 2.79 2.57 2cwhA1 ASN 256 HD21 -3.29 -0.08 0.10 -0.04 7.03 3.72 2cwhA1 ASN 256 HD22 -1.55 0.38 0.17 -0.04 7.74 6.71 2cwhA1 PHE 257 H -0.34 0.11 0.17 -0.55 8.34 7.73 2cwhA1 PHE 257 HA -0.25 0.08 0.50 -0.75 4.62 4.20 2cwhA1 PHE 257 HB2 -1.11 0.02 0.09 -0.04 3.15 2.10 2cwhA1 PHE 257 HB3 -1.18 -0.09 0.09 -0.04 3.06 1.85 2cwhA1 PHE 257 HD2 -0.11 -0.02 0.03 -0.04 7.28 7.14 2cwhA1 PHE 257 HE2 0.03 0.00 -0.16 -0.04 7.38 7.21 2cwhA1 PHE 257 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 2cwhA1 SER 258 H 0.00 0.07 0.12 -0.55 8.46 8.10 2cwhA1 SER 258 HA 0.16 0.32 0.29 -0.75 4.49 4.50 2cwhA1 SER 258 HB2 0.17 0.12 -0.01 -0.04 3.95 4.19 2cwhA1 SER 258 HB3 0.10 -0.11 -0.33 -0.04 3.93 3.55 2cwhA1 PHE 259 H -0.82 -0.02 -0.46 -0.55 8.34 6.48 2cwhA1 PHE 259 HA -0.28 0.21 0.86 -0.75 4.62 4.65 2cwhA1 PHE 259 HB2 -0.09 0.04 0.17 -0.04 3.15 3.22 2cwhA1 PHE 259 HB3 -0.09 0.09 0.07 -0.04 3.06 3.08 2cwhA1 PHE 259 HD2 -0.00 0.13 -0.13 -0.04 7.28 7.23 2cwhA1 PHE 259 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.23 2cwhA1 PHE 259 HZ -0.48 0.02 -0.02 -0.04 7.32 6.79 2cwhA1 GLU 260 H -0.28 0.53 -0.26 -0.55 8.60 8.05 2cwhA1 GLU 260 HA 0.03 0.21 0.86 -0.75 4.29 4.63 2cwhA1 GLU 260 HB2 -0.18 -0.00 0.21 -0.04 2.09 2.07 2cwhA1 GLU 260 HB3 -0.07 0.04 0.25 -0.04 1.99 2.16 2cwhA1 GLU 260 HG2 0.12 0.10 -0.06 -0.04 2.34 2.45 2cwhA1 GLU 260 HG3 -0.49 -0.16 -0.11 -0.04 2.34 1.54 2cwhA1 PHE 261 H -0.33 0.35 -0.33 -0.55 8.34 7.47 2cwhA1 PHE 261 HA 0.19 0.08 0.49 -0.75 4.62 4.63 2cwhA1 PHE 261 HB2 0.65 0.00 0.13 -0.04 3.15 3.89 2cwhA1 PHE 261 HB3 0.03 0.15 -0.12 -0.04 3.06 3.08 2cwhA1 PHE 261 HD2 -0.06 0.04 -0.30 -0.04 7.28 6.92 2cwhA1 PHE 261 HE2 -0.38 0.07 -0.13 -0.04 7.38 6.91 2cwhA1 PHE 261 HZ -0.00 -0.09 -0.10 -0.04 7.32 7.09 2cwhA1 ASP 262 H 0.43 0.33 0.20 -0.55 8.40 8.82 2cwhA1 ASP 262 HA -0.46 0.15 0.58 -0.75 4.63 4.15 2cwhA1 ASP 262 HB2 -0.11 -0.03 0.14 -0.04 2.71 2.67 2cwhA1 ASP 262 HB3 -0.10 0.15 -0.21 -0.04 2.70 2.50 2cwhA1 TRP 263 H -0.18 0.21 0.11 -0.55 7.97 7.56 2cwhA1 TRP 263 HA -0.53 0.21 0.74 -0.75 4.62 4.29 2cwhA1 TRP 263 HB2 -0.17 0.01 0.03 -0.04 3.23 3.06 2cwhA1 TRP 263 HB3 -0.35 0.09 0.15 -0.04 3.23 3.08 2cwhA1 TRP 263 HD1 -2.52 0.04 -0.18 -0.04 7.22 4.52 2cwhA1 TRP 263 HE1 0.03 0.39 -0.25 -0.04 10.20 10.33 2cwhA1 TRP 263 HE3 -0.07 -0.02 -0.02 -0.04 7.59 7.44 2cwhA1 TRP 263 HZ2 0.24 -0.04 -0.69 -0.04 7.44 6.90 2cwhA1 TRP 263 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 2cwhA1 TRP 263 HH2 0.07 -0.07 -0.09 -0.04 7.19 7.06 2cwhA1 SER 264 H 0.09 0.06 -0.23 -0.55 8.46 7.84 2cwhA1 SER 264 HA 0.09 0.08 0.27 -0.75 4.49 4.18 2cwhA1 SER 264 HB2 0.06 -0.03 0.07 -0.04 3.95 4.02 2cwhA1 SER 264 HB3 0.09 0.02 -0.02 -0.04 3.93 3.98 2cwhA1 LYS 265 H 0.23 0.09 -0.35 -0.55 8.42 7.83 2cwhA1 LYS 265 HA 0.03 0.18 0.75 -0.75 4.32 4.53 2cwhA1 LYS 265 HB2 0.20 0.03 -0.01 -0.04 1.87 2.06 2cwhA1 LYS 265 HB3 -0.03 0.03 0.14 -0.04 1.79 1.88 2cwhA1 LYS 265 HG2 0.07 0.03 -0.07 -0.04 1.46 1.44 2cwhA1 LYS 265 HG3 0.14 -0.11 -0.09 -0.04 1.46 1.35 2cwhA1 LYS 265 HD2 0.18 0.03 -0.01 -0.04 1.69 1.84 2cwhA1 LYS 265 HD3 0.08 0.02 0.00 -0.04 1.68 1.74 2cwhA1 LYS 265 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.99 2cwhA1 LYS 265 HE3 0.11 -0.03 -0.03 -0.04 2.99 3.00 2cwhA1 HIS 266 H 0.20 0.48 -0.31 -0.55 8.41 8.24 2cwhA1 HIS 266 HA 0.05 0.27 0.97 -0.75 4.63 5.17 2cwhA1 HIS 266 HB2 -0.10 -0.07 0.17 -0.04 3.26 3.21 2cwhA1 HIS 266 HB3 0.06 0.00 0.04 -0.04 3.20 3.26 2cwhA1 HIS 266 HD2 0.24 0.03 -0.20 -0.04 6.97 6.99 2cwhA1 HIS 266 HE1 0.27 -0.04 -0.07 -0.04 7.75 7.87 2cwhA1 PRO 267 HA -0.01 -0.03 0.42 -0.51 4.44 4.30 2cwhA1 PRO 267 HB2 -0.01 0.03 0.08 -0.04 2.28 2.35 2cwhA1 PRO 267 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2cwhA1 PRO 267 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2cwhA1 PRO 267 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2cwhA1 PRO 267 HD2 -0.01 0.12 0.17 -0.04 3.68 3.92 2cwhA1 PRO 267 HD3 -0.02 0.25 -0.16 -0.04 3.65 3.68 2cwhA1 GLY 268 H -0.07 0.10 0.18 -0.55 8.43 8.09 2cwhA1 GLY 268 HA2 -0.13 -0.04 0.30 -0.51 4.01 3.64 2cwhA1 GLY 268 HA3 -0.09 0.10 0.42 -0.51 4.01 3.94 2cwhA1 ALA 269 H -0.26 0.51 -0.23 -0.55 8.40 7.88 2cwhA1 ALA 269 HA -0.46 -0.03 0.39 -0.75 4.34 3.49 2cwhA1 ALA 269 HB3 -1.00 -0.00 0.08 -0.04 1.41 0.45 2cwhA1 GLN 270 H -0.64 -0.02 0.22 -0.55 8.47 7.48 2cwhA1 GLN 270 HA -1.67 0.20 0.83 -0.75 4.36 2.97 2cwhA1 GLN 270 HB2 -0.47 0.05 0.02 -0.04 2.15 1.70 2cwhA1 GLN 270 HB3 -0.19 -0.09 0.04 -0.04 2.02 1.74 2cwhA1 GLN 270 HG2 -0.44 0.07 -0.14 -0.04 2.40 1.84 2cwhA1 GLN 270 HG3 -0.34 0.23 -0.30 -0.04 2.39 1.94 2cwhA1 GLN 270 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.78 2cwhA1 GLN 270 HE22 -0.10 0.04 -0.07 -0.04 7.69 7.52 2cwhA1 THR 271 H -0.24 -0.02 0.08 -0.55 8.28 7.56 2cwhA1 THR 271 HA 0.09 0.17 0.66 -0.75 4.39 4.56 2cwhA1 THR 271 HB 0.34 0.04 -0.14 -0.04 4.32 4.52 2cwhA1 THR 271 HG23 -0.45 -0.01 -0.11 -0.04 1.22 0.60 2cwhA1 PRO 272 HA 0.18 0.10 0.39 -0.51 4.44 4.59 2cwhA1 PRO 272 HB2 0.17 0.00 0.06 -0.04 2.28 2.47 2cwhA1 PRO 272 HB3 0.34 0.13 -0.22 -0.04 2.02 2.22 2cwhA1 PRO 272 HG2 0.34 -0.06 0.11 -0.04 2.03 2.38 2cwhA1 PRO 272 HG3 0.51 0.04 -0.03 -0.04 2.03 2.51 2cwhA1 PRO 272 HD2 0.40 0.13 0.20 -0.04 3.68 4.37 2cwhA1 PRO 272 HD3 0.50 0.23 0.26 -0.04 3.65 4.60 2cwhA1 TRP 273 H -1.44 0.19 -0.02 -0.55 7.97 6.15 2cwhA1 TRP 273 HA -1.07 0.19 0.60 -0.75 4.62 3.59 2cwhA1 TRP 273 HB2 -1.13 0.09 -0.10 -0.04 3.23 2.05 2cwhA1 TRP 273 HB3 -0.78 -0.05 0.13 -0.04 3.23 2.49 2cwhA1 TRP 273 HD1 -0.48 0.03 -0.41 -0.04 7.22 6.32 2cwhA1 TRP 273 HE1 -0.18 -0.10 0.03 -0.04 10.20 9.90 2cwhA1 TRP 273 HE3 -0.11 -0.05 0.07 -0.04 7.59 7.47 2cwhA1 TRP 273 HZ2 -0.12 -0.03 0.04 -0.04 7.44 7.29 2cwhA1 TRP 273 HZ3 0.03 -0.01 0.09 -0.04 7.13 7.20 2cwhA1 TRP 273 HH2 -0.05 -0.01 0.05 -0.04 7.19 7.13 2cwhA1 THR 274 H -0.21 0.56 -0.02 -0.55 8.28 8.07 2cwhA1 THR 274 HA -0.42 0.09 1.00 -0.75 4.39 4.31 2cwhA1 THR 274 HB -0.09 0.03 0.12 -0.04 4.32 4.33 2cwhA1 THR 274 HG23 0.01 -0.01 -0.39 -0.04 1.22 0.79 2cwhA1 GLY 275 H -0.05 0.29 0.27 -0.55 8.43 8.40 2cwhA1 GLY 275 HA2 -0.03 -0.10 0.47 -0.51 4.01 3.85 2cwhA1 GLY 275 HA3 -0.07 0.23 0.59 -0.51 4.01 4.24 2cwhA1 GLN 276 H -0.01 0.66 0.43 -0.55 8.47 9.01 2cwhA1 GLN 276 HA -0.00 0.16 0.95 -0.75 4.36 4.71 2cwhA1 GLN 276 HB2 0.08 0.01 -0.08 -0.04 2.15 2.11 2cwhA1 GLN 276 HB3 0.07 -0.09 -0.03 -0.04 2.02 1.92 2cwhA1 GLN 276 HG2 0.03 -0.01 -0.37 -0.04 2.40 2.01 2cwhA1 GLN 276 HG3 0.02 0.14 0.01 -0.04 2.39 2.52 2cwhA1 GLN 276 HE21 0.16 -0.06 -0.14 -0.04 6.97 6.88 2cwhA1 GLN 276 HE22 0.04 0.04 -0.15 -0.04 7.69 7.58 2cwhA1 LEU 277 H -0.01 0.59 0.43 -0.55 8.37 8.83 2cwhA1 LEU 277 HA -0.05 0.32 1.25 -0.75 4.35 5.12 2cwhA1 LEU 277 HB2 -0.03 0.17 -0.08 -0.04 1.64 1.67 2cwhA1 LEU 277 HB3 -0.03 -0.14 0.06 -0.04 1.64 1.50 2cwhA1 LEU 277 HG -0.08 0.00 -0.22 -0.04 1.64 1.30 2cwhA1 LEU 277 HD13 -0.10 0.06 0.03 -0.04 0.93 0.88 2cwhA1 LEU 277 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2cwhA1 LEU 278 H -0.10 0.61 0.41 -0.55 8.37 8.74 2cwhA1 LEU 278 HA -0.08 0.25 1.06 -0.75 4.35 4.83 2cwhA1 LEU 278 HB2 -0.10 -0.03 0.12 -0.04 1.64 1.58 2cwhA1 LEU 278 HB3 -0.19 0.03 -0.06 -0.04 1.64 1.38 2cwhA1 LEU 278 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 2cwhA1 LEU 278 HD13 0.02 -0.03 -0.28 -0.04 0.93 0.60 2cwhA1 LEU 278 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.76 2cwhA1 ILE 279 H -0.13 0.73 0.40 -0.55 8.25 8.71 2cwhA1 ILE 279 HA -0.17 0.24 1.06 -0.75 4.18 4.56 2cwhA1 ILE 279 HB -0.07 -0.06 0.20 -0.04 1.89 1.92 2cwhA1 ILE 279 HG12 -0.11 0.05 -0.05 -0.04 1.49 1.34 2cwhA1 ILE 279 HG13 -0.09 -0.08 -0.27 -0.04 1.21 0.73 2cwhA1 ILE 279 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 2cwhA1 ILE 279 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 2cwhA1 VAL 280 H -0.20 0.74 0.37 -0.55 8.24 8.60 2cwhA1 VAL 280 HA -0.27 0.30 1.14 -0.75 4.13 4.54 2cwhA1 VAL 280 HB -0.26 0.00 0.04 -0.04 2.12 1.87 2cwhA1 VAL 280 HG13 -0.23 -0.00 -0.20 -0.04 0.97 0.50 2cwhA1 VAL 280 HG23 -0.88 -0.02 -0.24 -0.04 0.95 -0.24 2cwhA1 ILE 281 H -0.15 0.79 0.40 -0.55 8.25 8.74 2cwhA1 ILE 281 HA -0.09 0.26 1.18 -0.75 4.18 4.78 2cwhA1 ILE 281 HB -0.12 -0.09 0.07 -0.04 1.89 1.71 2cwhA1 ILE 281 HG12 -0.07 0.04 -0.13 -0.04 1.49 1.30 2cwhA1 ILE 281 HG13 -0.09 -0.11 -0.44 -0.04 1.21 0.52 2cwhA1 ILE 281 HG23 -0.07 0.02 -0.17 -0.04 0.93 0.66 2cwhA1 ILE 281 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.69 2cwhA1 ASP 282 H -0.06 0.81 0.26 -0.55 8.40 8.87 2cwhA1 ASP 282 HA -0.05 0.14 0.82 -0.75 4.63 4.79 2cwhA1 ASP 282 HB2 -0.02 0.05 0.03 -0.04 2.71 2.73 2cwhA1 ASP 282 HB3 -0.03 0.12 0.32 -0.04 2.70 3.07 2cwhA1 PRO 283 HA -0.12 0.12 0.43 -0.51 4.44 4.35 2cwhA1 PRO 283 HB2 -0.31 -0.09 0.05 -0.04 2.28 1.89 2cwhA1 PRO 283 HB3 -0.67 0.03 0.11 -0.04 2.02 1.45 2cwhA1 PRO 283 HG2 -0.04 -0.07 0.12 -0.04 2.03 2.00 2cwhA1 PRO 283 HG3 -0.35 0.06 0.08 -0.04 2.03 1.78 2cwhA1 PRO 283 HD2 -0.08 0.23 0.45 -0.04 3.68 4.24 2cwhA1 PRO 283 HD3 -0.20 0.15 0.33 -0.04 3.65 3.88 2cwhA1 ASP 284 H -0.02 0.13 -0.31 -0.55 8.40 7.66 2cwhA1 ASP 284 HA 0.01 0.18 0.86 -0.75 4.63 4.93 2cwhA1 ASP 284 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 2cwhA1 ASP 284 HB3 -0.02 0.06 0.24 -0.04 2.70 2.94 2cwhA1 LYS 285 H -0.02 0.45 -0.20 -0.55 8.42 8.09 2cwhA1 LYS 285 HA -0.01 -0.01 0.47 -0.75 4.32 4.02 2cwhA1 LYS 285 HB2 -0.02 0.07 0.26 -0.04 1.87 2.14 2cwhA1 LYS 285 HB3 -0.02 0.00 0.18 -0.04 1.79 1.92 2cwhA1 LYS 285 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 2cwhA1 LYS 285 HG3 -0.01 -0.04 -0.11 -0.04 1.46 1.26 2cwhA1 LYS 285 HD2 -0.01 -0.13 0.10 -0.04 1.69 1.62 2cwhA1 LYS 285 HD3 -0.01 0.07 0.06 -0.04 1.68 1.75 2cwhA1 LYS 285 HE2 -0.01 0.09 -0.25 -0.04 2.99 2.79 2cwhA1 LYS 285 HE3 -0.00 -0.13 -0.00 -0.04 2.99 2.82 2cwhA1 GLY 286 H -0.01 0.12 0.28 -0.55 8.43 8.27 2cwhA1 GLY 286 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 2cwhA1 GLY 286 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 2cwhA1 ALA 287 H -0.02 0.52 -0.23 -0.55 8.40 8.11 2cwhA1 ALA 287 HA -0.01 0.13 0.78 -0.75 4.34 4.49 2cwhA1 ALA 287 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 2cwhA1 GLY 288 H -0.02 0.17 0.11 -0.55 8.43 8.15 2cwhA1 GLY 288 HA2 -0.04 0.17 0.66 -0.51 4.01 4.29 2cwhA1 GLY 288 HA3 -0.02 0.00 0.39 -0.51 4.01 3.87 2cwhA1 GLN 289 H -0.09 0.35 -0.61 -0.55 8.47 7.57 2cwhA1 GLN 289 HA -0.04 0.12 0.47 -0.75 4.36 4.15 2cwhA1 GLN 289 HB2 0.02 -0.12 0.06 -0.04 2.15 2.07 2cwhA1 GLN 289 HB3 0.01 0.15 -0.10 -0.04 2.02 2.04 2cwhA1 GLN 289 HG2 0.01 -0.02 -0.24 -0.04 2.40 2.11 2cwhA1 GLN 289 HG3 0.01 -0.00 -0.30 -0.04 2.39 2.06 2cwhA1 GLN 289 HE21 0.11 0.01 -0.10 -0.04 6.97 6.94 2cwhA1 GLN 289 HE22 0.10 0.03 -0.18 -0.04 7.69 7.61 2cwhA1 HIS 290 H 0.10 0.20 0.08 -0.55 8.41 8.24 2cwhA1 HIS 290 HA 0.06 0.25 0.93 -0.75 4.63 5.12 2cwhA1 HIS 290 HB2 0.01 -0.02 0.17 -0.04 3.26 3.38 2cwhA1 HIS 290 HB3 0.03 -0.08 0.04 -0.04 3.20 3.15 2cwhA1 HIS 290 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.84 2cwhA1 HIS 290 HE1 0.02 0.04 -0.02 -0.04 7.75 7.75 2cwhA1 PHE 291 H 0.23 0.31 0.04 -0.55 8.34 8.37 2cwhA1 PHE 291 HA 0.04 0.08 0.38 -0.75 4.62 4.36 2cwhA1 PHE 291 HB2 0.03 0.13 0.02 -0.04 3.15 3.28 2cwhA1 PHE 291 HB3 0.03 0.02 0.08 -0.04 3.06 3.15 2cwhA1 PHE 291 HD2 0.03 0.02 -0.10 -0.04 7.28 7.20 2cwhA1 PHE 291 HE2 0.05 0.08 -0.02 -0.04 7.38 7.45 2cwhA1 PHE 291 HZ 0.13 0.01 -0.03 -0.04 7.32 7.38 2cwhA1 ALA 292 H 0.21 0.16 -0.17 -0.55 8.40 8.05 2cwhA1 ALA 292 HA -0.04 0.25 0.27 -0.75 4.34 4.07 2cwhA1 ALA 292 HB3 0.08 0.03 -0.09 -0.04 1.41 1.39 2cwhA1 GLN 293 H 0.02 0.29 -0.44 -0.55 8.47 7.80 2cwhA1 GLN 293 HA -0.05 0.06 0.64 -0.75 4.36 4.26 2cwhA1 GLN 293 HB2 0.05 0.13 0.16 -0.04 2.15 2.45 2cwhA1 GLN 293 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 2cwhA1 GLN 293 HG2 -0.04 0.03 0.03 -0.04 2.40 2.37 2cwhA1 GLN 293 HG3 -0.04 -0.07 -0.05 -0.04 2.39 2.19 2cwhA1 GLN 293 HE21 -0.41 0.04 -0.01 -0.04 6.97 6.55 2cwhA1 GLN 293 HE22 -0.30 -0.00 -0.02 -0.04 7.69 7.33 2cwhA1 ARG 294 H -0.12 0.36 -0.01 -0.55 8.46 8.14 2cwhA1 ARG 294 HA -0.09 0.06 0.47 -0.75 4.34 4.03 2cwhA1 ARG 294 HB2 -0.32 0.13 0.22 -0.04 1.90 1.89 2cwhA1 ARG 294 HB3 -0.13 -0.01 0.03 -0.04 1.80 1.66 2cwhA1 ARG 294 HG2 -0.03 0.08 0.02 -0.04 1.67 1.70 2cwhA1 ARG 294 HG3 -0.01 0.02 -0.02 -0.04 1.67 1.62 2cwhA1 ARG 294 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.09 2cwhA1 ARG 294 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2cwhA1 SER 295 H -0.50 0.67 0.05 -0.55 8.46 8.13 2cwhA1 SER 295 HA -0.20 0.03 0.40 -0.75 4.49 3.97 2cwhA1 SER 295 HB2 -0.12 -0.02 0.03 -0.04 3.95 3.79 2cwhA1 SER 295 HB3 -0.73 0.03 0.09 -0.04 3.93 3.27 2cwhA1 GLU 296 H -0.13 0.30 -0.38 -0.55 8.60 7.84 2cwhA1 GLU 296 HA -0.07 0.04 0.43 -0.75 4.29 3.94 2cwhA1 GLU 296 HB2 -0.06 -0.08 0.26 -0.04 2.09 2.17 2cwhA1 GLU 296 HB3 -0.06 0.16 0.17 -0.04 1.99 2.22 2cwhA1 GLU 296 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 2cwhA1 GLU 296 HG3 -0.04 0.04 -0.07 -0.04 2.34 2.22 2cwhA1 GLU 297 H -0.08 0.43 -0.25 -0.55 8.60 8.15 2cwhA1 GLU 297 HA -0.05 0.01 0.47 -0.75 4.29 3.97 2cwhA1 GLU 297 HB2 -0.04 0.02 0.15 -0.04 2.09 2.17 2cwhA1 GLU 297 HB3 -0.06 0.18 0.22 -0.04 1.99 2.29 2cwhA1 GLU 297 HG2 -0.03 -0.01 0.00 -0.04 2.34 2.27 2cwhA1 GLU 297 HG3 -0.03 -0.02 -0.19 -0.04 2.34 2.06 2cwhA1 LEU 298 H -0.08 0.44 -0.17 -0.55 8.37 8.02 2cwhA1 LEU 298 HA -0.05 0.02 0.43 -0.75 4.35 4.00 2cwhA1 LEU 298 HB2 -0.05 0.01 0.09 -0.04 1.64 1.66 2cwhA1 LEU 298 HB3 -0.05 0.15 0.15 -0.04 1.64 1.84 2cwhA1 LEU 298 HG -0.02 -0.02 -0.17 -0.04 1.64 1.39 2cwhA1 LEU 298 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2cwhA1 LEU 298 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2cwhA1 VAL 299 H -0.09 0.48 -0.20 -0.55 8.24 7.87 2cwhA1 VAL 299 HA -0.17 0.01 0.42 -0.75 4.13 3.64 2cwhA1 VAL 299 HB -0.13 0.14 0.16 -0.04 2.12 2.25 2cwhA1 VAL 299 HG13 -0.35 -0.01 -0.11 -0.04 0.97 0.46 2cwhA1 VAL 299 HG23 -0.06 0.05 0.02 -0.04 0.95 0.93 2cwhA1 ARG 300 H -0.12 0.49 -0.14 -0.55 8.46 8.14 2cwhA1 ARG 300 HA -0.10 0.02 0.40 -0.75 4.34 3.90 2cwhA1 ARG 300 HB2 -0.05 0.04 0.15 -0.04 1.90 2.00 2cwhA1 ARG 300 HB3 -0.04 0.12 0.17 -0.04 1.80 2.01 2cwhA1 ARG 300 HG2 -0.00 -0.01 -0.12 -0.04 1.67 1.49 2cwhA1 ARG 300 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 2cwhA1 ARG 300 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2cwhA1 ARG 300 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2cwhA1 GLN 301 H -0.06 0.55 -0.20 -0.55 8.47 8.21 2cwhA1 GLN 301 HA -0.01 0.02 0.45 -0.75 4.36 4.07 2cwhA1 GLN 301 HB2 -0.03 0.11 0.16 -0.04 2.15 2.35 2cwhA1 GLN 301 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.92 2cwhA1 GLN 301 HG2 -0.03 0.14 0.08 -0.04 2.40 2.55 2cwhA1 GLN 301 HG3 -0.02 -0.05 -0.01 -0.04 2.39 2.27 2cwhA1 GLN 301 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2cwhA1 GLN 301 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.62 2cwhA1 LEU 302 H -0.08 0.54 -0.16 -0.55 8.37 8.12 2cwhA1 LEU 302 HA 0.00 -0.01 0.47 -0.75 4.35 4.06 2cwhA1 LEU 302 HB2 -0.11 0.14 0.21 -0.04 1.64 1.84 2cwhA1 LEU 302 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 2cwhA1 LEU 302 HG -0.03 0.09 0.05 -0.04 1.64 1.71 2cwhA1 LEU 302 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.79 2cwhA1 LEU 302 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 2cwhA1 HIS 303 H -0.10 0.56 -0.11 -0.55 8.41 8.22 2cwhA1 HIS 303 HA 0.00 0.13 0.36 -0.75 4.63 4.36 2cwhA1 HIS 303 HB2 -0.00 0.14 0.15 -0.04 3.26 3.51 2cwhA1 HIS 303 HB3 -0.00 -0.07 0.01 -0.04 3.20 3.09 2cwhA1 HIS 303 HD2 0.01 0.23 -0.02 -0.04 6.97 7.14 2cwhA1 HIS 303 HE1 -0.00 -0.05 -0.03 -0.04 7.75 7.62 2cwhA1 GLY 304 H 0.06 0.38 -0.33 -0.55 8.43 7.99 2cwhA1 GLY 304 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 2cwhA1 GLY 304 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 2cwhA1 VAL 305 H 0.03 0.36 -0.32 -0.55 8.24 7.76 2cwhA1 VAL 305 HA 0.02 0.15 0.83 -0.75 4.13 4.37 2cwhA1 VAL 305 HB 0.01 -0.07 0.17 -0.04 2.12 2.19 2cwhA1 VAL 305 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 2cwhA1 VAL 305 HG23 0.02 0.02 0.05 -0.04 0.95 0.99 2cwhA1 GLY 306 H 0.04 0.43 -0.41 -0.55 8.43 7.95 2cwhA1 GLY 306 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 2cwhA1 GLY 306 HA3 0.02 0.12 0.74 -0.51 4.01 4.38 2cwhA1 GLN 307 H 0.06 0.55 -0.02 -0.55 8.47 8.51 2cwhA1 GLN 307 HA 0.03 0.05 0.70 -0.75 4.36 4.39 2cwhA1 GLN 307 HB2 0.03 0.01 0.02 -0.04 2.15 2.17 2cwhA1 GLN 307 HB3 0.07 -0.02 -0.01 -0.04 2.02 2.03 2cwhA1 GLN 307 HG2 0.06 -0.05 -0.44 -0.04 2.40 1.93 2cwhA1 GLN 307 HG3 0.03 -0.02 -0.00 -0.04 2.39 2.35 2cwhA1 GLN 307 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 2cwhA1 GLN 307 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2cwhA1 GLU 308 H 0.02 0.22 0.15 -0.55 8.60 8.45 2cwhA1 GLU 308 HA -0.04 0.13 0.46 -0.75 4.29 4.09 2cwhA1 GLU 308 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 2cwhA1 GLU 308 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.93 2cwhA1 GLU 308 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.25 2cwhA1 GLU 308 HG3 -0.01 0.16 0.05 -0.04 2.34 2.50 2cwhA1 ARG 309 H 0.02 0.08 -0.04 -0.55 8.46 7.97 2cwhA1 ARG 309 HA 0.03 0.17 0.97 -0.75 4.34 4.75 2cwhA1 ARG 309 HB2 0.00 0.02 -0.01 -0.04 1.90 1.87 2cwhA1 ARG 309 HB3 0.01 -0.00 0.14 -0.04 1.80 1.90 2cwhA1 ARG 309 HG2 0.01 0.03 -0.37 -0.04 1.67 1.30 2cwhA1 ARG 309 HG3 0.00 -0.08 -0.01 -0.04 1.67 1.54 2cwhA1 ARG 309 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 2cwhA1 ARG 309 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2cwhA1 LEU 310 H 0.07 0.16 0.11 -0.55 8.37 8.17 2cwhA1 LEU 310 HA 0.05 0.20 0.75 -0.75 4.35 4.60 2cwhA1 LEU 310 HB2 0.10 -0.04 0.06 -0.04 1.64 1.72 2cwhA1 LEU 310 HB3 0.08 0.10 0.04 -0.04 1.64 1.82 2cwhA1 LEU 310 HG 0.05 0.01 -0.03 -0.04 1.64 1.63 2cwhA1 LEU 310 HD13 0.15 -0.02 -0.30 -0.04 0.93 0.72 2cwhA1 LEU 310 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 2cwhA1 PRO 311 HA 0.02 -0.06 0.51 -0.51 4.44 4.39 2cwhA1 PRO 311 HB2 0.17 0.08 0.01 -0.04 2.28 2.49 2cwhA1 PRO 311 HB3 0.13 -0.06 0.19 -0.04 2.02 2.24 2cwhA1 PRO 311 HG2 0.11 0.05 0.05 -0.04 2.03 2.19 2cwhA1 PRO 311 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 2cwhA1 PRO 311 HD2 0.09 0.11 0.17 -0.04 3.68 4.01 2cwhA1 PRO 311 HD3 0.05 0.18 0.22 -0.04 3.65 4.05 2cwhA1 GLY 312 H -0.08 0.03 0.25 -0.55 8.43 8.09 2cwhA1 GLY 312 HA2 -0.38 -0.06 0.45 -0.51 4.01 3.51 2cwhA1 GLY 312 HA3 -0.15 0.30 0.83 -0.51 4.01 4.47 2cwhA1 ASP 313 H 0.02 0.59 -0.31 -0.55 8.40 8.15 2cwhA1 ASP 313 HA 0.17 0.07 0.37 -0.75 4.63 4.49 2cwhA1 ASP 313 HB2 0.03 0.05 0.21 -0.04 2.71 2.95 2cwhA1 ASP 313 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 2cwhA1 ARG 314 H -0.06 0.12 -0.10 -0.55 8.46 7.86 2cwhA1 ARG 314 HA -0.04 0.09 0.41 -0.75 4.34 4.04 2cwhA1 ARG 314 HB2 -0.05 0.02 0.11 -0.04 1.90 1.94 2cwhA1 ARG 314 HB3 -0.10 -0.07 0.08 -0.04 1.80 1.67 2cwhA1 ARG 314 HG2 -0.06 0.05 -0.08 -0.04 1.67 1.53 2cwhA1 ARG 314 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 2cwhA1 ARG 314 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 2cwhA1 ARG 314 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2cwhA1 ARG 315 H -0.28 0.07 -0.20 -0.55 8.46 7.49 2cwhA1 ARG 315 HA -0.24 0.29 0.60 -0.75 4.34 4.24 2cwhA1 ARG 315 HB2 -0.75 0.09 0.17 -0.04 1.90 1.36 2cwhA1 ARG 315 HB3 -0.71 -0.02 0.06 -0.04 1.80 1.09 2cwhA1 ARG 315 HG2 -0.32 0.22 0.01 -0.04 1.67 1.55 2cwhA1 ARG 315 HG3 -0.35 -0.12 0.05 -0.04 1.67 1.21 2cwhA1 ARG 315 HD2 -1.32 0.01 -0.02 -0.04 3.22 1.85 2cwhA1 ARG 315 HD3 -0.41 -0.06 -0.02 -0.04 3.22 2.69 2cwhA1 TYR 316 H -0.32 0.54 -0.01 -0.55 8.29 7.94 2cwhA1 TYR 316 HA -0.13 0.02 0.46 -0.75 4.56 4.14 2cwhA1 TYR 316 HB2 -0.07 0.08 0.14 -0.04 3.06 3.17 2cwhA1 TYR 316 HB3 -0.07 -0.03 0.04 -0.04 2.98 2.88 2cwhA1 TYR 316 HD2 -0.10 -0.04 -0.13 -0.04 7.15 6.84 2cwhA1 TYR 316 HE2 -0.08 0.07 -0.04 -0.04 6.85 6.76 2cwhA1 LEU 317 H 0.01 0.54 -0.15 -0.55 8.37 8.23 2cwhA1 LEU 317 HA 0.02 0.04 0.52 -0.75 4.35 4.18 2cwhA1 LEU 317 HB2 -0.01 0.12 0.19 -0.04 1.64 1.90 2cwhA1 LEU 317 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 2cwhA1 LEU 317 HG 0.03 0.11 0.07 -0.04 1.64 1.80 2cwhA1 LEU 317 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2cwhA1 LEU 317 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2cwhA1 GLU 318 H -0.05 0.45 -0.06 -0.55 8.60 8.40 2cwhA1 GLU 318 HA -0.00 -0.01 0.47 -0.75 4.29 4.00 2cwhA1 GLU 318 HB2 -0.05 0.02 0.15 -0.04 2.09 2.18 2cwhA1 GLU 318 HB3 -0.08 0.14 0.11 -0.04 1.99 2.12 2cwhA1 GLU 318 HG2 -0.04 -0.05 -0.24 -0.04 2.34 1.97 2cwhA1 GLU 318 HG3 -0.01 0.15 -0.09 -0.04 2.34 2.35 2cwhA1 ARG 319 H -0.06 0.58 -0.14 -0.55 8.46 8.28 2cwhA1 ARG 319 HA -0.06 0.11 0.34 -0.75 4.34 3.97 2cwhA1 ARG 319 HB2 -0.09 0.04 0.07 -0.04 1.90 1.88 2cwhA1 ARG 319 HB3 0.01 0.10 0.17 -0.04 1.80 2.04 2cwhA1 ARG 319 HG2 -0.06 -0.02 -0.23 -0.04 1.67 1.33 2cwhA1 ARG 319 HG3 -0.11 -0.06 -0.04 -0.04 1.67 1.42 2cwhA1 ARG 319 HD2 0.07 0.02 -0.03 -0.04 3.22 3.24 2cwhA1 ARG 319 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2cwhA1 ALA 320 H -0.00 0.52 -0.17 -0.55 8.40 8.19 2cwhA1 ALA 320 HA -0.03 -0.01 0.41 -0.75 4.34 3.95 2cwhA1 ALA 320 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 2cwhA1 ARG 321 H 0.01 0.44 -0.24 -0.55 8.46 8.11 2cwhA1 ARG 321 HA 0.05 -0.01 0.45 -0.75 4.34 4.09 2cwhA1 ARG 321 HB2 0.04 0.20 0.22 -0.04 1.90 2.32 2cwhA1 ARG 321 HB3 0.12 -0.05 0.06 -0.04 1.80 1.88 2cwhA1 ARG 321 HG2 0.04 0.31 0.15 -0.04 1.67 2.13 2cwhA1 ARG 321 HG3 0.04 -0.06 0.03 -0.04 1.67 1.64 2cwhA1 ARG 321 HD2 0.13 -0.02 0.03 -0.04 3.22 3.32 2cwhA1 ARG 321 HD3 0.12 -0.03 0.02 -0.04 3.22 3.29 2cwhA1 SER 322 H 0.00 0.67 -0.05 -0.55 8.46 8.54 2cwhA1 SER 322 HA 0.05 0.23 0.24 -0.75 4.49 4.26 2cwhA1 SER 322 HB2 -0.03 0.13 0.20 -0.04 3.95 4.22 2cwhA1 SER 322 HB3 0.02 -0.21 -0.01 -0.04 3.93 3.69 2cwhA1 MET 323 H -0.04 0.56 -0.18 -0.55 8.47 8.26 2cwhA1 MET 323 HA -0.00 -0.06 0.54 -0.75 4.52 4.25 2cwhA1 MET 323 HB2 -0.05 0.12 0.12 -0.04 2.15 2.29 2cwhA1 MET 323 HB3 -0.03 -0.06 0.07 -0.04 2.03 1.98 2cwhA1 MET 323 HG2 -0.09 0.28 0.05 -0.04 2.63 2.84 2cwhA1 MET 323 HG3 -0.06 -0.04 -0.01 -0.04 2.56 2.41 2cwhA1 MET 323 HE3 0.05 -0.00 0.02 -0.04 2.10 2.13 2cwhA1 ALA 324 H -0.12 0.38 -0.23 -0.55 8.40 7.89 2cwhA1 ALA 324 HA -0.15 0.10 0.75 -0.75 4.34 4.28 2cwhA1 ALA 324 HB3 -0.40 -0.01 0.11 -0.04 1.41 1.07 2cwhA1 HIS 325 H -0.09 0.69 0.14 -0.55 8.41 8.60 2cwhA1 HIS 325 HA 0.02 0.15 0.94 -0.75 4.63 4.99 2cwhA1 HIS 325 HB2 0.02 0.11 0.05 -0.04 3.26 3.40 2cwhA1 HIS 325 HB3 0.01 -0.08 0.12 -0.04 3.20 3.22 2cwhA1 HIS 325 HD2 0.01 -0.01 0.06 -0.04 6.97 6.98 2cwhA1 HIS 325 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2cwhA1 GLY 326 H 0.04 0.26 -0.10 -0.55 8.43 8.08 2cwhA1 GLY 326 HA2 0.07 -0.05 0.36 -0.51 4.01 3.88 2cwhA1 GLY 326 HA3 0.07 0.06 0.51 -0.51 4.01 4.13 2cwhA1 ILE 327 H 0.08 0.61 0.24 -0.55 8.25 8.63 2cwhA1 ILE 327 HA 0.07 0.11 0.72 -0.75 4.18 4.33 2cwhA1 ILE 327 HB 0.09 0.03 0.13 -0.04 1.89 2.11 2cwhA1 ILE 327 HG12 0.09 0.07 0.00 -0.04 1.49 1.61 2cwhA1 ILE 327 HG13 0.12 -0.06 0.03 -0.04 1.21 1.26 2cwhA1 ILE 327 HG23 0.09 0.01 -0.22 -0.04 0.93 0.77 2cwhA1 ILE 327 HD13 0.21 -0.03 -0.07 -0.04 0.88 0.95 2cwhA1 VAL 328 H 0.07 0.17 0.17 -0.55 8.24 8.10 2cwhA1 VAL 328 HA 0.05 0.24 0.63 -0.75 4.13 4.29 2cwhA1 VAL 328 HB 0.04 0.06 0.09 -0.04 2.12 2.28 2cwhA1 VAL 328 HG13 0.07 -0.02 0.10 -0.04 0.97 1.07 2cwhA1 VAL 328 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.84 2cwhA1 ILE 329 H 0.04 0.59 0.22 -0.55 8.25 8.55 2cwhA1 ILE 329 HA 0.05 0.11 0.76 -0.75 4.18 4.34 2cwhA1 ILE 329 HB 0.06 0.07 -0.25 -0.04 1.89 1.73 2cwhA1 ILE 329 HG12 0.03 0.16 -0.30 -0.04 1.49 1.35 2cwhA1 ILE 329 HG13 0.05 -0.05 0.00 -0.04 1.21 1.17 2cwhA1 ILE 329 HG23 0.04 0.01 -0.21 -0.04 0.93 0.73 2cwhA1 ILE 329 HD13 0.04 -0.01 -0.22 -0.04 0.88 0.65 2cwhA1 ALA 330 H 0.03 0.15 0.11 -0.55 8.40 8.15 2cwhA1 ALA 330 HA 0.01 0.14 0.49 -0.75 4.34 4.23 2cwhA1 ALA 330 HB3 0.01 0.01 0.14 -0.04 1.41 1.54 2cwhA1 GLN 331 H 0.01 0.30 0.19 -0.55 8.47 8.43 2cwhA1 GLN 331 HA 0.01 0.08 0.27 -0.75 4.36 3.97 2cwhA1 GLN 331 HB2 0.01 0.24 -0.02 -0.04 2.15 2.34 2cwhA1 GLN 331 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2cwhA1 GLN 331 HG2 0.01 -0.05 -0.17 -0.04 2.40 2.15 2cwhA1 GLN 331 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 2cwhA1 GLN 331 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2cwhA1 GLN 331 HE22 0.01 -0.03 0.01 -0.04 7.69 7.63 2cwhA1 ALA 332 H 0.01 0.09 -0.26 -0.55 8.40 7.70 2cwhA1 ALA 332 HA 0.01 0.11 0.37 -0.75 4.34 4.07 2cwhA1 ALA 332 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2cwhA1 ASP 333 H 0.02 0.12 -0.25 -0.55 8.40 7.75 2cwhA1 ASP 333 HA 0.02 0.08 0.41 -0.75 4.63 4.38 2cwhA1 ASP 333 HB2 0.03 0.08 0.07 -0.04 2.71 2.84 2cwhA1 ASP 333 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 2cwhA1 LEU 334 H 0.02 0.46 -0.27 -0.55 8.37 8.03 2cwhA1 LEU 334 HA 0.01 0.01 0.34 -0.75 4.35 3.97 2cwhA1 LEU 334 HB2 0.02 -0.02 -0.07 -0.04 1.64 1.53 2cwhA1 LEU 334 HB3 0.01 0.15 0.07 -0.04 1.64 1.83 2cwhA1 LEU 334 HG 0.01 0.02 -0.26 -0.04 1.64 1.36 2cwhA1 LEU 334 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2cwhA1 LEU 334 HD23 0.02 0.00 -0.09 -0.04 0.89 0.78 2cwhA1 GLU 335 H 0.01 0.55 -0.15 -0.55 8.60 8.46 2cwhA1 GLU 335 HA 0.00 0.02 0.38 -0.75 4.29 3.94 2cwhA1 GLU 335 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 2cwhA1 GLU 335 HB3 0.00 -0.02 0.03 -0.04 1.99 1.95 2cwhA1 GLU 335 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2cwhA1 GLU 335 HG3 0.01 0.46 0.11 -0.04 2.34 2.88 2cwhA1 ARG 336 H 0.00 0.45 -0.23 -0.55 8.46 8.13 2cwhA1 ARG 336 HA -0.00 0.03 0.39 -0.75 4.34 4.00 2cwhA1 ARG 336 HB2 0.00 0.10 0.16 -0.04 1.90 2.12 2cwhA1 ARG 336 HB3 -0.01 -0.03 -0.00 -0.04 1.80 1.73 2cwhA1 ARG 336 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 2cwhA1 ARG 336 HG3 0.01 0.33 0.06 -0.04 1.67 2.03 2cwhA1 ARG 336 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 2cwhA1 ARG 336 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2cwhA1 LEU 337 H -0.00 0.53 -0.18 -0.55 8.37 8.17 2cwhA1 LEU 337 HA -0.04 0.02 0.38 -0.75 4.35 3.96 2cwhA1 LEU 337 HB2 -0.01 0.13 0.13 -0.04 1.64 1.85 2cwhA1 LEU 337 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 2cwhA1 LEU 337 HG -0.00 0.21 0.04 -0.04 1.64 1.85 2cwhA1 LEU 337 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 2cwhA1 LEU 337 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 2cwhA1 GLN 338 H -0.01 0.51 -0.18 -0.55 8.47 8.25 2cwhA1 GLN 338 HA -0.01 0.00 0.41 -0.75 4.36 4.01 2cwhA1 GLN 338 HB2 -0.00 0.10 0.13 -0.04 2.15 2.34 2cwhA1 GLN 338 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 2cwhA1 GLN 338 HG2 -0.00 -0.07 -0.00 -0.04 2.40 2.29 2cwhA1 GLN 338 HG3 -0.00 0.37 0.05 -0.04 2.39 2.77 2cwhA1 GLN 338 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2cwhA1 GLN 338 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 2cwhA1 GLU 339 H -0.00 0.51 -0.19 -0.55 8.60 8.37 2cwhA1 GLU 339 HA 0.00 0.02 0.41 -0.75 4.29 3.97 2cwhA1 GLU 339 HB2 0.00 0.09 0.13 -0.04 2.09 2.27 2cwhA1 GLU 339 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2cwhA1 GLU 339 HG2 0.00 0.25 0.06 -0.04 2.34 2.62 2cwhA1 GLU 339 HG3 0.00 -0.08 -0.03 -0.04 2.34 2.19 2cwhA1 LEU 340 H -0.00 0.46 -0.17 -0.55 8.37 8.11 2cwhA1 LEU 340 HA 0.07 0.02 0.40 -0.75 4.35 4.08 2cwhA1 LEU 340 HB2 -0.04 0.07 0.13 -0.04 1.64 1.77 2cwhA1 LEU 340 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.51 2cwhA1 LEU 340 HG -0.01 0.06 0.02 -0.04 1.64 1.67 2cwhA1 LEU 340 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.65 2cwhA1 LEU 340 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2cwhA1 ALA 341 H -0.00 0.35 -0.47 -0.55 8.40 7.73 2cwhA1 ALA 341 HA 0.01 0.04 0.20 -0.75 4.34 3.83 2cwhA1 ALA 341 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44