============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 1 1.000 4.359 37.922 -10.162 -99.200 -91.000 TYR 19 0.840 -2.412 21.792 -15.900 -99.200 -91.000 TYR 24 0.840 13.426 30.147 -21.041 -99.200 -91.000 PHE 25 1.000 7.929 25.505 -17.446 -99.200 -91.000 TYR 33 0.840 5.325 16.506 -10.729 -99.200 -91.000 TYR 39 0.840 6.670 3.844 -8.186 -99.200 -91.000 TRP 57 1.040 9.578 25.209 -10.985 -99.200 -91.000 TRP6 57 1.020 7.565 25.044 -12.208 -99.200 -91.000 PHE 63 1.000 7.022 13.445 -4.526 -99.200 -91.000 PHE 88 1.000 9.991 2.897 -14.399 -99.200 -91.000 PHE 94 1.000 24.855 -6.535 -17.439 -99.200 -91.000 TYR 100 0.840 34.311 -16.148 -14.508 -99.200 -91.000 PHE 103 1.000 30.339 -14.380 -25.681 -99.200 -91.000 PHE 109 1.000 17.961 -1.397 -21.179 -99.200 -91.000 TRP 119 1.040 16.089 -4.438 -12.725 -99.200 -91.000 TRP6 119 1.020 18.024 -3.242 -13.341 -99.200 -91.000 HIS 129 0.900 38.495 -19.676 -25.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwvA2 PHE 61 HA -0.03 0.01 0.17 -0.75 4.62 4.02 1nwvA2 PHE 61 HB2 -0.02 -0.03 0.11 -0.04 3.15 3.17 1nwvA2 PHE 61 HB3 -0.01 -0.00 0.12 -0.04 3.06 3.12 1nwvA2 PHE 61 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.24 1nwvA2 PHE 61 HE2 -0.03 -0.02 0.03 -0.04 7.38 7.33 1nwvA2 PHE 61 HZ -0.03 -0.03 0.03 -0.04 7.32 7.25 1nwvA2 ARG 62 H -0.01 0.10 0.13 -0.55 8.46 8.13 1nwvA2 ARG 62 HA 0.04 0.19 0.86 -0.75 4.34 4.68 1nwvA2 ARG 62 HB2 0.01 -0.15 0.20 -0.04 1.90 1.92 1nwvA2 ARG 62 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 1nwvA2 ARG 62 HG2 0.03 0.03 -0.05 -0.04 1.67 1.64 1nwvA2 ARG 62 HG3 0.02 0.08 -0.01 -0.04 1.67 1.72 1nwvA2 ARG 62 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1nwvA2 ARG 62 HD3 0.00 -0.03 0.02 -0.04 3.22 3.18 1nwvA2 SER 63 H 0.02 0.08 0.18 -0.55 8.46 8.20 1nwvA2 SER 63 HA 0.10 0.28 0.56 -0.75 4.49 4.68 1nwvA2 SER 63 HB2 0.01 0.06 -0.22 -0.04 3.95 3.76 1nwvA2 SER 63 HB3 0.11 -0.04 0.00 -0.04 3.93 3.96 1nwvA2 CYS 64 H 0.30 0.24 0.21 -0.55 8.50 8.70 1nwvA2 CYS 64 HA 0.22 -0.02 0.36 -0.75 4.58 4.39 1nwvA2 CYS 64 HB2 0.88 -0.09 -0.07 -0.04 2.97 3.65 1nwvA2 CYS 64 HB3 0.82 -0.02 0.08 -0.04 2.97 3.82 1nwvA2 GLU 65 H 0.69 0.12 0.09 -0.55 8.60 8.96 1nwvA2 GLU 65 HA 0.22 0.22 0.82 -0.75 4.29 4.81 1nwvA2 GLU 65 HB2 0.23 0.08 0.03 -0.04 2.09 2.39 1nwvA2 GLU 65 HB3 0.12 -0.07 0.18 -0.04 1.99 2.18 1nwvA2 GLU 65 HG2 0.20 -0.11 -0.40 -0.04 2.34 1.98 1nwvA2 GLU 65 HG3 0.13 0.03 -0.03 -0.04 2.34 2.43 1nwvA2 VAL 66 H 0.06 0.10 0.12 -0.55 8.24 7.97 1nwvA2 VAL 66 HA -0.05 0.05 0.40 -0.75 4.13 3.78 1nwvA2 VAL 66 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 1nwvA2 VAL 66 HG13 -0.01 -0.02 0.07 -0.04 0.97 0.97 1nwvA2 VAL 66 HG23 -0.10 0.07 -0.11 -0.04 0.95 0.77 1nwvA2 PRO 67 HA -1.97 -0.01 0.32 -0.51 4.44 2.27 1nwvA2 PRO 67 HB2 -0.67 0.07 0.00 -0.04 2.28 1.64 1nwvA2 PRO 67 HB3 -1.80 0.00 0.09 -0.04 2.02 0.27 1nwvA2 PRO 67 HG2 -0.35 0.05 0.04 -0.04 2.03 1.73 1nwvA2 PRO 67 HG3 -0.54 -0.02 0.06 -0.04 2.03 1.49 1nwvA2 PRO 67 HD2 -0.19 0.04 0.20 -0.04 3.68 3.69 1nwvA2 PRO 67 HD3 -0.38 0.14 0.14 -0.04 3.65 3.51 1nwvA2 THR 68 H -0.39 0.03 0.08 -0.55 8.28 7.44 1nwvA2 THR 68 HA -0.06 0.06 0.25 -0.75 4.39 3.88 1nwvA2 THR 68 HB 0.07 -0.05 -0.06 -0.04 4.32 4.24 1nwvA2 THR 68 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 1nwvA2 ARG 69 H -0.06 0.11 0.13 -0.55 8.46 8.09 1nwvA2 ARG 69 HA -0.13 0.20 0.92 -0.75 4.34 4.57 1nwvA2 ARG 69 HB2 -0.10 0.05 -0.01 -0.04 1.90 1.80 1nwvA2 ARG 69 HB3 -0.08 0.07 0.02 -0.04 1.80 1.77 1nwvA2 ARG 69 HG2 -0.05 -0.05 0.14 -0.04 1.67 1.67 1nwvA2 ARG 69 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.60 1nwvA2 ARG 69 HD2 -0.04 0.03 0.00 -0.04 3.22 3.17 1nwvA2 ARG 69 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 1nwvA2 LEU 70 H -0.31 0.32 0.13 -0.55 8.37 7.96 1nwvA2 LEU 70 HA -0.52 0.17 0.83 -0.75 4.35 4.08 1nwvA2 LEU 70 HB2 -0.93 -0.03 -0.02 -0.04 1.64 0.62 1nwvA2 LEU 70 HB3 -2.43 -0.08 -0.02 -0.04 1.64 -0.94 1nwvA2 LEU 70 HG -0.78 0.11 -0.25 -0.04 1.64 0.68 1nwvA2 LEU 70 HD13 -1.46 0.00 -0.23 -0.04 0.93 -0.80 1nwvA2 LEU 70 HD23 -0.21 0.04 -0.43 -0.04 0.89 0.25 1nwvA2 ASN 71 H -0.46 0.11 0.11 -0.55 8.53 7.75 1nwvA2 ASN 71 HA -0.12 0.13 0.16 -0.75 4.76 4.18 1nwvA2 ASN 71 HB2 0.02 0.03 0.11 -0.04 2.88 3.00 1nwvA2 ASN 71 HB3 -0.00 -0.09 0.10 -0.04 2.79 2.75 1nwvA2 ASN 71 HD21 -0.02 -0.04 -0.28 -0.04 7.03 6.65 1nwvA2 ASN 71 HD22 0.06 -0.01 -0.10 -0.04 7.74 7.65 1nwvA2 SER 72 H -0.35 -0.03 -0.19 -0.55 8.46 7.35 1nwvA2 SER 72 HA -0.24 0.32 0.82 -0.75 4.49 4.63 1nwvA2 SER 72 HB2 -0.65 -0.09 -0.03 -0.04 3.95 3.15 1nwvA2 SER 72 HB3 -1.28 0.00 0.14 -0.04 3.93 2.76 1nwvA2 ALA 73 H -0.39 0.28 -0.31 -0.55 8.40 7.44 1nwvA2 ALA 73 HA -0.16 0.29 1.06 -0.75 4.34 4.78 1nwvA2 ALA 73 HB3 -0.49 -0.04 -0.18 -0.04 1.41 0.66 1nwvA2 SER 74 H 0.07 0.97 0.32 -0.55 8.46 9.27 1nwvA2 SER 74 HA 0.19 0.09 0.67 -0.75 4.49 4.68 1nwvA2 SER 74 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 1nwvA2 SER 74 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.93 1nwvA2 LEU 75 H -0.02 0.14 0.15 -0.55 8.37 8.10 1nwvA2 LEU 75 HA -0.39 0.04 0.32 -0.75 4.35 3.57 1nwvA2 LEU 75 HB2 -0.18 0.01 0.17 -0.04 1.64 1.60 1nwvA2 LEU 75 HB3 -0.24 -0.02 0.15 -0.04 1.64 1.50 1nwvA2 LEU 75 HG -0.59 -0.01 0.05 -0.04 1.64 1.06 1nwvA2 LEU 75 HD13 -0.37 -0.00 0.03 -0.04 0.93 0.55 1nwvA2 LEU 75 HD23 -0.92 0.02 -0.06 -0.04 0.89 -0.11 1nwvA2 LYS 76 H -0.11 0.42 0.28 -0.55 8.42 8.46 1nwvA2 LYS 76 HA -0.03 0.21 0.55 -0.75 4.32 4.29 1nwvA2 LYS 76 HB2 0.02 -0.00 -0.37 -0.04 1.87 1.47 1nwvA2 LYS 76 HB3 -0.01 -0.01 -0.19 -0.04 1.79 1.54 1nwvA2 LYS 76 HG2 -0.03 -0.03 0.09 -0.04 1.46 1.45 1nwvA2 LYS 76 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 1nwvA2 LYS 76 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 1nwvA2 LYS 76 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1nwvA2 LYS 76 HE2 0.01 -0.00 0.04 -0.04 2.99 2.99 1nwvA2 LYS 76 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1nwvA2 GLN 77 H -0.10 0.12 -0.01 -0.55 8.47 7.93 1nwvA2 GLN 77 HA -0.16 0.31 0.94 -0.75 4.36 4.71 1nwvA2 GLN 77 HB2 -0.29 0.14 -0.17 -0.04 2.15 1.79 1nwvA2 GLN 77 HB3 -0.25 -0.05 0.07 -0.04 2.02 1.75 1nwvA2 GLN 77 HG2 -2.30 0.05 -0.06 -0.04 2.40 0.05 1nwvA2 GLN 77 HG3 -0.54 -0.27 -0.32 -0.04 2.39 1.22 1nwvA2 GLN 77 HE21 -0.27 0.03 -0.04 -0.04 6.97 6.65 1nwvA2 GLN 77 HE22 -0.80 0.01 -0.09 -0.04 7.69 6.76 1nwvA2 PRO 78 HA -0.01 -0.03 0.56 -0.51 4.44 4.44 1nwvA2 PRO 78 HB2 -0.02 0.07 0.18 -0.04 2.28 2.47 1nwvA2 PRO 78 HB3 -0.03 0.05 0.13 -0.04 2.02 2.12 1nwvA2 PRO 78 HG2 -0.11 0.06 0.02 -0.04 2.03 1.96 1nwvA2 PRO 78 HG3 -0.06 0.07 0.07 -0.04 2.03 2.07 1nwvA2 PRO 78 HD2 -0.18 0.13 0.22 -0.04 3.68 3.81 1nwvA2 PRO 78 HD3 -0.09 0.19 0.13 -0.04 3.65 3.84 1nwvA2 TYR 79 H -0.19 0.06 -0.91 -0.55 8.29 6.71 1nwvA2 TYR 79 HA 0.04 0.16 0.64 -0.75 4.56 4.65 1nwvA2 TYR 79 HB2 -0.03 -0.06 0.09 -0.04 3.06 3.02 1nwvA2 TYR 79 HB3 0.02 0.09 0.04 -0.04 2.98 3.09 1nwvA2 TYR 79 HD2 -0.01 -0.11 0.11 -0.04 7.15 7.11 1nwvA2 TYR 79 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 1nwvA2 ILE 80 H 0.07 0.33 0.06 -0.55 8.25 8.16 1nwvA2 ILE 80 HA 0.16 0.07 0.38 -0.75 4.18 4.03 1nwvA2 ILE 80 HB 0.04 -0.04 0.19 -0.04 1.89 2.04 1nwvA2 ILE 80 HG12 -0.11 -0.01 0.06 -0.04 1.49 1.40 1nwvA2 ILE 80 HG13 -0.06 0.12 0.16 -0.04 1.21 1.39 1nwvA2 ILE 80 HG23 0.14 0.01 -0.19 -0.04 0.93 0.85 1nwvA2 ILE 80 HD13 -0.07 0.01 -0.00 -0.04 0.88 0.77 1nwvA2 THR 81 H 0.09 0.09 -0.08 -0.55 8.28 7.82 1nwvA2 THR 81 HA 0.04 0.04 0.31 -0.75 4.39 4.03 1nwvA2 THR 81 HB 0.14 0.39 0.42 -0.04 4.32 5.22 1nwvA2 THR 81 HG23 0.00 -0.06 -0.10 -0.04 1.22 1.02 1nwvA2 GLN 82 H 0.33 0.36 -1.15 -0.55 8.47 7.46 1nwvA2 GLN 82 HA -0.19 0.02 0.10 -0.75 4.36 3.53 1nwvA2 GLN 82 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 1nwvA2 GLN 82 HB3 0.08 -0.10 -0.19 -0.04 2.02 1.76 1nwvA2 GLN 82 HG2 -0.02 0.24 -0.47 -0.04 2.40 2.11 1nwvA2 GLN 82 HG3 -0.07 0.03 0.03 -0.04 2.39 2.33 1nwvA2 GLN 82 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1nwvA2 GLN 82 HE22 -0.04 0.03 -0.02 -0.04 7.69 7.61 1nwvA2 ASN 83 H -0.25 0.01 -0.69 -0.55 8.53 7.05 1nwvA2 ASN 83 HA -0.18 0.16 0.70 -0.75 4.76 4.69 1nwvA2 ASN 83 HB2 -0.02 0.01 0.10 -0.04 2.88 2.93 1nwvA2 ASN 83 HB3 -0.06 0.05 0.02 -0.04 2.79 2.77 1nwvA2 ASN 83 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 1nwvA2 ASN 83 HD22 0.02 0.08 -0.02 -0.04 7.74 7.79 1nwvA2 TYR 84 H -0.06 0.19 0.01 -0.55 8.29 7.89 1nwvA2 TYR 84 HA -0.32 0.13 0.40 -0.75 4.56 4.02 1nwvA2 TYR 84 HB2 -0.06 -0.04 0.11 -0.04 3.06 3.02 1nwvA2 TYR 84 HB3 -0.03 0.03 0.03 -0.04 2.98 2.97 1nwvA2 TYR 84 HD2 -0.02 -0.05 -0.03 -0.04 7.15 7.01 1nwvA2 TYR 84 HE2 -0.01 -0.03 0.02 -0.04 6.85 6.79 1nwvA2 PHE 85 H -0.33 0.11 -0.09 -0.55 8.34 7.48 1nwvA2 PHE 85 HA 0.13 0.17 0.44 -0.75 4.62 4.61 1nwvA2 PHE 85 HB2 0.28 -0.10 -0.18 -0.04 3.15 3.12 1nwvA2 PHE 85 HB3 0.22 0.09 0.01 -0.04 3.06 3.34 1nwvA2 PHE 85 HD2 0.31 0.05 -0.07 -0.04 7.28 7.53 1nwvA2 PHE 85 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 1nwvA2 PHE 85 HZ -0.08 -0.02 -0.06 -0.04 7.32 7.12 1nwvA2 PRO 86 HA 0.08 0.11 0.45 -0.51 4.44 4.57 1nwvA2 PRO 86 HB2 0.10 0.10 -0.14 -0.04 2.28 2.30 1nwvA2 PRO 86 HB3 0.09 0.08 -0.03 -0.04 2.02 2.12 1nwvA2 PRO 86 HG2 0.08 -0.01 0.01 -0.04 2.03 2.07 1nwvA2 PRO 86 HG3 0.09 0.05 0.03 -0.04 2.03 2.16 1nwvA2 PRO 86 HD2 0.20 0.03 0.17 -0.04 3.68 4.05 1nwvA2 PRO 86 HD3 0.17 0.19 0.19 -0.04 3.65 4.15 1nwvA2 VAL 87 H -0.05 0.12 -0.02 -0.55 8.24 7.74 1nwvA2 VAL 87 HA -0.34 -0.18 0.27 -0.75 4.13 3.13 1nwvA2 VAL 87 HB -0.17 0.05 0.13 -0.04 2.12 2.10 1nwvA2 VAL 87 HG13 -0.40 0.02 0.04 -0.04 0.97 0.59 1nwvA2 VAL 87 HG23 -0.30 0.04 -0.64 -0.04 0.95 0.00 1nwvA2 GLY 88 H -0.38 0.07 0.40 -0.55 8.43 7.97 1nwvA2 GLY 88 HA2 -0.19 0.02 0.43 -0.51 4.01 3.76 1nwvA2 GLY 88 HA3 -0.12 0.14 0.74 -0.51 4.01 4.26 1nwvA2 THR 89 H -0.27 0.16 0.27 -0.55 8.28 7.89 1nwvA2 THR 89 HA -0.07 0.08 0.50 -0.75 4.39 4.14 1nwvA2 THR 89 HB -0.23 -0.13 0.14 -0.04 4.32 4.07 1nwvA2 THR 89 HG23 0.08 0.02 -0.27 -0.04 1.22 1.00 1nwvA2 VAL 90 H -0.09 0.19 0.22 -0.55 8.24 8.01 1nwvA2 VAL 90 HA -0.01 0.17 0.73 -0.75 4.13 4.26 1nwvA2 VAL 90 HB -0.09 -0.01 0.13 -0.04 2.12 2.11 1nwvA2 VAL 90 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.60 1nwvA2 VAL 90 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1nwvA2 VAL 91 H 0.08 0.41 0.06 -0.55 8.24 8.24 1nwvA2 VAL 91 HA -0.10 0.16 0.95 -0.75 4.13 4.39 1nwvA2 VAL 91 HB 0.09 0.03 -0.12 -0.04 2.12 2.09 1nwvA2 VAL 91 HG13 -0.14 0.07 -0.08 -0.04 0.97 0.78 1nwvA2 VAL 91 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 1nwvA2 GLU 92 H 0.21 0.06 0.23 -0.55 8.60 8.55 1nwvA2 GLU 92 HA 0.09 0.65 1.10 -0.75 4.29 5.38 1nwvA2 GLU 92 HB2 0.28 -0.10 0.10 -0.04 2.09 2.32 1nwvA2 GLU 92 HB3 0.13 0.05 0.12 -0.04 1.99 2.24 1nwvA2 GLU 92 HG2 0.09 0.16 -0.08 -0.04 2.34 2.47 1nwvA2 GLU 92 HG3 0.12 -0.06 -0.19 -0.04 2.34 2.17 1nwvA2 TYR 93 H 0.16 0.27 0.26 -0.55 8.29 8.43 1nwvA2 TYR 93 HA -0.00 0.03 0.69 -0.75 4.56 4.52 1nwvA2 TYR 93 HB2 0.05 0.08 0.01 -0.04 3.06 3.16 1nwvA2 TYR 93 HB3 0.01 0.02 -0.19 -0.04 2.98 2.77 1nwvA2 TYR 93 HD2 -0.01 0.02 -0.34 -0.04 7.15 6.77 1nwvA2 TYR 93 HE2 -0.08 -0.02 -0.15 -0.04 6.85 6.55 1nwvA2 GLU 94 H 0.24 0.41 0.08 -0.55 8.60 8.79 1nwvA2 GLU 94 HA 0.07 0.11 0.92 -0.75 4.29 4.65 1nwvA2 GLU 94 HB2 0.03 -0.09 -0.02 -0.04 2.09 1.97 1nwvA2 GLU 94 HB3 0.04 0.32 0.08 -0.04 1.99 2.39 1nwvA2 GLU 94 HG2 0.03 0.24 -0.24 -0.04 2.34 2.33 1nwvA2 GLU 94 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 1nwvA2 CYS 95 H 0.05 0.12 0.11 -0.55 8.50 8.23 1nwvA2 CYS 95 HA -0.06 0.11 0.79 -0.75 4.58 4.67 1nwvA2 CYS 95 HB2 0.06 0.00 0.01 -0.04 2.97 3.00 1nwvA2 CYS 95 HB3 0.06 0.04 -0.08 -0.04 2.97 2.95 1nwvA2 ARG 96 H -0.16 0.66 0.30 -0.55 8.46 8.71 1nwvA2 ARG 96 HA 0.07 0.11 0.40 -0.75 4.34 4.16 1nwvA2 ARG 96 HB2 -0.06 0.01 0.11 -0.04 1.90 1.91 1nwvA2 ARG 96 HB3 0.38 0.00 0.02 -0.04 1.80 2.16 1nwvA2 ARG 96 HG2 -0.02 -0.03 -0.30 -0.04 1.67 1.28 1nwvA2 ARG 96 HG3 0.08 0.04 -0.10 -0.04 1.67 1.65 1nwvA2 ARG 96 HD2 0.35 -0.03 0.00 -0.04 3.22 3.50 1nwvA2 ARG 96 HD3 0.10 0.03 -0.06 -0.04 3.22 3.25 1nwvA2 PRO 97 HA -0.04 0.03 0.34 -0.51 4.44 4.25 1nwvA2 PRO 97 HB2 -0.51 -0.14 0.11 -0.04 2.28 1.70 1nwvA2 PRO 97 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 1nwvA2 PRO 97 HG2 0.07 0.02 0.12 -0.04 2.03 2.20 1nwvA2 PRO 97 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 1nwvA2 PRO 97 HD2 0.33 0.10 0.17 -0.04 3.68 4.24 1nwvA2 PRO 97 HD3 0.09 0.20 0.19 -0.04 3.65 4.10 1nwvA2 GLY 98 H -0.04 0.17 0.12 -0.55 8.43 8.14 1nwvA2 GLY 98 HA2 -0.12 -0.02 0.34 -0.51 4.01 3.70 1nwvA2 GLY 98 HA3 -0.22 0.21 0.81 -0.51 4.01 4.30 1nwvA2 TYR 99 H 0.25 0.53 -0.14 -0.55 8.29 8.38 1nwvA2 TYR 99 HA -0.02 -0.05 0.53 -0.75 4.56 4.27 1nwvA2 TYR 99 HB2 -0.00 0.12 -0.02 -0.04 3.06 3.11 1nwvA2 TYR 99 HB3 0.01 -0.26 0.04 -0.04 2.98 2.74 1nwvA2 TYR 99 HD2 -0.02 0.06 -0.25 -0.04 7.15 6.90 1nwvA2 TYR 99 HE2 0.01 0.01 -0.17 -0.04 6.85 6.65 1nwvA2 ARG 100 H 0.10 -0.10 0.33 -0.55 8.46 8.23 1nwvA2 ARG 100 HA 0.07 0.21 0.75 -0.75 4.34 4.61 1nwvA2 ARG 100 HB2 0.03 0.04 0.14 -0.04 1.90 2.08 1nwvA2 ARG 100 HB3 0.03 0.02 0.03 -0.04 1.80 1.83 1nwvA2 ARG 100 HG2 0.03 -0.15 0.06 -0.04 1.67 1.57 1nwvA2 ARG 100 HG3 0.04 0.24 -0.35 -0.04 1.67 1.57 1nwvA2 ARG 100 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 1nwvA2 ARG 100 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1nwvA2 ARG 101 H 0.06 0.13 0.12 -0.55 8.46 8.22 1nwvA2 ARG 101 HA 0.08 0.19 0.64 -0.75 4.34 4.49 1nwvA2 ARG 101 HB2 0.05 -0.11 0.05 -0.04 1.90 1.84 1nwvA2 ARG 101 HB3 0.06 0.10 0.10 -0.04 1.80 2.02 1nwvA2 ARG 101 HG2 0.08 0.13 0.09 -0.04 1.67 1.93 1nwvA2 ARG 101 HG3 0.06 -0.08 0.10 -0.04 1.67 1.71 1nwvA2 ARG 101 HD2 0.06 -0.06 0.09 -0.04 3.22 3.27 1nwvA2 ARG 101 HD3 0.09 0.14 0.07 -0.04 3.22 3.48 1nwvA2 GLU 102 H 0.04 0.18 -0.12 -0.55 8.60 8.16 1nwvA2 GLU 102 HA 0.02 0.17 0.63 -0.75 4.29 4.36 1nwvA2 GLU 102 HB2 0.00 0.05 -0.07 -0.04 2.09 2.03 1nwvA2 GLU 102 HB3 0.01 0.04 0.00 -0.04 1.99 2.01 1nwvA2 GLU 102 HG2 0.01 -0.04 -0.17 -0.04 2.34 2.10 1nwvA2 GLU 102 HG3 -0.00 0.03 -0.09 -0.04 2.34 2.24 1nwvA2 PRO 103 HA 0.02 0.03 0.08 -0.51 4.44 4.05 1nwvA2 PRO 103 HB2 0.01 0.06 0.13 -0.04 2.28 2.44 1nwvA2 PRO 103 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 1nwvA2 PRO 103 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 1nwvA2 PRO 103 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1nwvA2 PRO 103 HD2 0.01 0.06 0.06 -0.04 3.68 3.76 1nwvA2 PRO 103 HD3 0.01 0.15 0.19 -0.04 3.65 3.97 1nwvA2 SER 104 H 0.03 -0.06 -0.87 -0.55 8.46 7.01 1nwvA2 SER 104 HA 0.04 -0.08 0.33 -0.75 4.49 4.03 1nwvA2 SER 104 HB2 0.03 -0.08 -0.03 -0.04 3.95 3.83 1nwvA2 SER 104 HB3 0.03 0.08 -0.17 -0.04 3.93 3.83 1nwvA2 LEU 105 H 0.04 0.06 0.08 -0.55 8.37 8.00 1nwvA2 LEU 105 HA 0.02 0.20 0.83 -0.75 4.35 4.64 1nwvA2 LEU 105 HB2 -0.00 -0.11 0.09 -0.04 1.64 1.57 1nwvA2 LEU 105 HB3 0.00 0.04 -0.15 -0.04 1.64 1.49 1nwvA2 LEU 105 HG -0.03 -0.16 -0.03 -0.04 1.64 1.38 1nwvA2 LEU 105 HD13 0.03 0.04 -0.06 -0.04 0.93 0.90 1nwvA2 LEU 105 HD23 0.00 0.06 -0.33 -0.04 0.89 0.58 1nwvA2 SER 106 H 0.01 0.08 0.11 -0.55 8.46 8.12 1nwvA2 SER 106 HA 0.04 0.06 0.36 -0.75 4.49 4.19 1nwvA2 SER 106 HB2 0.03 -0.01 0.07 -0.04 3.95 4.00 1nwvA2 SER 106 HB3 0.02 -0.01 0.15 -0.04 3.93 4.04 1nwvA2 PRO 107 HA 0.16 0.26 0.63 -0.51 4.44 4.97 1nwvA2 PRO 107 HB2 0.18 -0.30 0.37 -0.04 2.28 2.49 1nwvA2 PRO 107 HB3 0.13 0.12 0.17 -0.04 2.02 2.39 1nwvA2 PRO 107 HG2 0.10 -0.09 0.14 -0.04 2.03 2.13 1nwvA2 PRO 107 HG3 0.08 0.05 0.13 -0.04 2.03 2.26 1nwvA2 PRO 107 HD2 0.06 0.01 0.01 -0.04 3.68 3.72 1nwvA2 PRO 107 HD3 0.06 0.19 0.15 -0.04 3.65 4.01 1nwvA2 LYS 108 H 0.12 0.39 -0.25 -0.55 8.42 8.12 1nwvA2 LYS 108 HA 0.08 0.29 0.49 -0.75 4.32 4.43 1nwvA2 LYS 108 HB2 0.05 -0.03 -0.16 -0.04 1.87 1.69 1nwvA2 LYS 108 HB3 0.05 0.03 0.07 -0.04 1.79 1.91 1nwvA2 LYS 108 HG2 0.03 -0.05 -0.10 -0.04 1.46 1.30 1nwvA2 LYS 108 HG3 0.01 0.00 -0.12 -0.04 1.46 1.32 1nwvA2 LYS 108 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1nwvA2 LYS 108 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1nwvA2 LYS 108 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1nwvA2 LYS 108 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1nwvA2 LEU 109 H 0.18 0.59 0.18 -0.55 8.37 8.77 1nwvA2 LEU 109 HA 0.25 0.28 0.70 -0.75 4.35 4.82 1nwvA2 LEU 109 HB2 0.35 0.05 0.01 -0.04 1.64 2.01 1nwvA2 LEU 109 HB3 0.24 -0.07 0.10 -0.04 1.64 1.87 1nwvA2 LEU 109 HG 0.49 0.02 -0.09 -0.04 1.64 2.02 1nwvA2 LEU 109 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 1nwvA2 LEU 109 HD23 0.24 0.12 -0.02 -0.04 0.89 1.18 1nwvA2 THR 110 H 0.14 0.32 0.21 -0.55 8.28 8.39 1nwvA2 THR 110 HA -0.05 0.59 0.89 -0.75 4.39 5.06 1nwvA2 THR 110 HB -0.06 -0.19 -0.01 -0.04 4.32 4.02 1nwvA2 THR 110 HG23 -0.18 0.05 -0.38 -0.04 1.22 0.67 1nwvA2 CYS 111 H -0.71 0.69 0.26 -0.55 8.50 8.20 1nwvA2 CYS 111 HA -1.85 0.01 0.81 -0.75 4.58 2.80 1nwvA2 CYS 111 HB2 -2.31 0.12 0.08 -0.04 2.97 0.82 1nwvA2 CYS 111 HB3 -0.74 -0.30 0.28 -0.04 2.97 2.17 1nwvA2 LEU 112 H -0.47 -0.01 -0.23 -0.55 8.37 7.12 1nwvA2 LEU 112 HA -0.20 0.17 -0.14 -0.75 4.35 3.42 1nwvA2 LEU 112 HB2 -0.12 0.06 -0.26 -0.04 1.64 1.27 1nwvA2 LEU 112 HB3 -0.10 -0.53 0.20 -0.04 1.64 1.17 1nwvA2 LEU 112 HG -0.04 -0.07 0.04 -0.04 1.64 1.53 1nwvA2 LEU 112 HD13 -0.01 0.10 0.05 -0.04 0.93 1.02 1nwvA2 LEU 112 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 1nwvA2 GLN 113 H -0.12 -0.05 0.14 -0.55 8.47 7.89 1nwvA2 GLN 113 HA -0.22 0.32 0.65 -0.75 4.36 4.36 1nwvA2 GLN 113 HB2 -0.09 -0.04 0.03 -0.04 2.15 2.01 1nwvA2 GLN 113 HB3 -0.11 0.05 0.07 -0.04 2.02 1.99 1nwvA2 GLN 113 HG2 -0.19 0.18 0.00 -0.04 2.40 2.35 1nwvA2 GLN 113 HG3 -0.12 -0.10 -0.40 -0.04 2.39 1.72 1nwvA2 GLN 113 HE21 -0.11 0.06 0.02 -0.04 6.97 6.89 1nwvA2 GLN 113 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1nwvA2 ASN 114 H -0.08 -0.16 0.09 -0.55 8.53 7.83 1nwvA2 ASN 114 HA -0.03 0.31 0.82 -0.75 4.76 5.09 1nwvA2 ASN 114 HB2 -0.02 0.03 -0.00 -0.04 2.88 2.84 1nwvA2 ASN 114 HB3 -0.01 -0.02 0.15 -0.04 2.79 2.87 1nwvA2 ASN 114 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1nwvA2 ASN 114 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1nwvA2 LEU 115 H -0.05 0.31 -0.30 -0.55 8.37 7.78 1nwvA2 LEU 115 HA -0.09 -0.02 0.16 -0.75 4.35 3.65 1nwvA2 LEU 115 HB2 0.10 0.13 0.10 -0.04 1.64 1.93 1nwvA2 LEU 115 HB3 0.19 -0.10 0.12 -0.04 1.64 1.81 1nwvA2 LEU 115 HG 0.04 0.03 -0.15 -0.04 1.64 1.53 1nwvA2 LEU 115 HD13 0.14 -0.05 -0.27 -0.04 0.93 0.71 1nwvA2 LEU 115 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 1nwvA2 LYS 116 H -0.07 -0.20 -0.53 -0.55 8.42 7.07 1nwvA2 LYS 116 HA 0.13 0.29 0.77 -0.75 4.32 4.75 1nwvA2 LYS 116 HB2 0.02 0.29 -0.02 -0.04 1.87 2.11 1nwvA2 LYS 116 HB3 -0.00 -0.25 0.14 -0.04 1.79 1.64 1nwvA2 LYS 116 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 1nwvA2 LYS 116 HG3 0.05 0.08 0.03 -0.04 1.46 1.58 1nwvA2 LYS 116 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 1nwvA2 LYS 116 HD3 0.01 -0.07 0.04 -0.04 1.68 1.62 1nwvA2 LYS 116 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1nwvA2 LYS 116 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 1nwvA2 TRP 117 H 0.50 0.26 -0.15 -0.55 7.97 8.03 1nwvA2 TRP 117 HA -0.02 -0.00 0.41 -0.75 4.62 4.26 1nwvA2 TRP 117 HB2 0.00 -0.05 0.10 -0.04 3.23 3.25 1nwvA2 TRP 117 HB3 -0.01 0.08 -0.08 -0.04 3.23 3.19 1nwvA2 TRP 117 HD1 0.00 0.11 -0.15 -0.04 7.22 7.14 1nwvA2 TRP 117 HE1 0.05 -0.20 0.02 -0.04 10.20 10.02 1nwvA2 TRP 117 HE3 -0.08 0.04 -0.71 -0.04 7.59 6.81 1nwvA2 TRP 117 HZ2 -0.34 -0.02 -0.07 -0.04 7.44 6.97 1nwvA2 TRP 117 HZ3 -0.23 0.12 -0.12 -0.04 7.13 6.86 1nwvA2 TRP 117 HH2 -0.73 0.03 -0.08 -0.04 7.19 6.37 1nwvA2 SER 118 H 0.03 0.33 0.20 -0.55 8.46 8.48 1nwvA2 SER 118 HA 0.05 0.03 0.42 -0.75 4.49 4.23 1nwvA2 SER 118 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 1nwvA2 SER 118 HB3 0.04 -0.11 0.19 -0.04 3.93 4.01 1nwvA2 THR 119 H 0.06 0.09 0.22 -0.55 8.28 8.10 1nwvA2 THR 119 HA 0.12 0.03 0.33 -0.75 4.39 4.11 1nwvA2 THR 119 HB 0.04 -0.07 0.06 -0.04 4.32 4.31 1nwvA2 THR 119 HG23 0.06 0.02 0.08 -0.04 1.22 1.34 1nwvA2 ALA 120 H 0.16 0.12 0.11 -0.55 8.40 8.25 1nwvA2 ALA 120 HA 0.08 0.22 0.70 -0.75 4.34 4.59 1nwvA2 ALA 120 HB3 0.21 -0.02 -0.31 -0.04 1.41 1.25 1nwvA2 VAL 121 H -0.01 0.23 -0.63 -0.55 8.24 7.28 1nwvA2 VAL 121 HA -0.73 -0.02 0.04 -0.75 4.13 2.66 1nwvA2 VAL 121 HB -0.12 0.05 0.01 -0.04 2.12 2.02 1nwvA2 VAL 121 HG13 -0.25 -0.04 -0.08 -0.04 0.97 0.55 1nwvA2 VAL 121 HG23 -0.32 -0.02 0.01 -0.04 0.95 0.57 1nwvA2 GLU 122 H -1.03 -0.01 0.06 -0.55 8.60 7.07 1nwvA2 GLU 122 HA -0.34 -0.09 0.40 -0.75 4.29 3.51 1nwvA2 GLU 122 HB2 -0.12 0.27 0.41 -0.04 2.09 2.61 1nwvA2 GLU 122 HB3 -0.11 -0.05 0.07 -0.04 1.99 1.86 1nwvA2 GLU 122 HG2 -0.16 -0.06 -0.13 -0.04 2.34 1.95 1nwvA2 GLU 122 HG3 -0.18 -0.02 -0.92 -0.04 2.34 1.18 1nwvA2 PHE 123 H -0.16 0.05 0.10 -0.55 8.34 7.78 1nwvA2 PHE 123 HA -0.06 0.31 0.44 -0.75 4.62 4.55 1nwvA2 PHE 123 HB2 -0.07 -0.09 0.13 -0.04 3.15 3.08 1nwvA2 PHE 123 HB3 -0.13 0.00 -0.15 -0.04 3.06 2.74 1nwvA2 PHE 123 HD2 -0.12 0.13 -0.16 -0.04 7.28 7.09 1nwvA2 PHE 123 HE2 -0.12 0.15 -0.21 -0.04 7.38 7.17 1nwvA2 PHE 123 HZ -0.10 0.06 -0.15 -0.04 7.32 7.10 1nwvA2 CYS 124 H 0.17 0.08 0.14 -0.55 8.50 8.34 1nwvA2 CYS 124 HA 0.11 0.20 0.71 -0.75 4.58 4.85 1nwvA2 CYS 124 HB2 0.10 0.04 -0.09 -0.04 2.97 2.98 1nwvA2 CYS 124 HB3 0.25 -0.16 0.00 -0.04 2.97 3.03 1nwvA2 LYS 125 H 0.26 -0.12 0.21 -0.55 8.42 8.22 1nwvA2 LYS 125 HA 0.09 0.16 0.97 -0.75 4.32 4.79 1nwvA2 LYS 125 HB2 0.07 0.04 0.19 -0.04 1.87 2.13 1nwvA2 LYS 125 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 1nwvA2 LYS 125 HG2 0.05 -0.01 -0.51 -0.04 1.46 0.96 1nwvA2 LYS 125 HG3 0.03 -0.01 -0.15 -0.04 1.46 1.29 1nwvA2 LYS 125 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1nwvA2 LYS 125 HD3 0.05 0.04 0.15 -0.04 1.68 1.87 1nwvA2 LYS 125 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1nwvA2 LYS 125 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.91 1nwvA2 LYS 126 H 0.06 -0.27 0.29 -0.55 8.42 7.94 1nwvA2 LYS 126 HA -0.10 0.07 0.15 -0.75 4.32 3.69 1nwvA2 LYS 126 HB2 -0.30 -0.19 0.10 -0.04 1.87 1.44 1nwvA2 LYS 126 HB3 -0.39 0.02 0.07 -0.04 1.79 1.45 1nwvA2 LYS 126 HG2 -0.12 0.33 0.22 -0.04 1.46 1.85 1nwvA2 LYS 126 HG3 -0.10 -0.04 0.12 -0.04 1.46 1.40 1nwvA2 LYS 126 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.63 1nwvA2 LYS 126 HD3 -0.02 -0.24 0.19 -0.04 1.68 1.57 1nwvA2 LYS 126 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1nwvA2 LYS 126 HE3 -0.03 0.07 0.01 -0.04 2.99 3.00 1nwvA2 LYS 127 H -0.23 0.06 0.15 -0.55 8.42 7.84 1nwvA2 LYS 127 HA -0.07 0.06 0.40 -0.75 4.32 3.95 1nwvA2 LYS 127 HB2 -0.12 -0.09 0.10 -0.04 1.87 1.73 1nwvA2 LYS 127 HB3 -0.03 0.23 0.07 -0.04 1.79 2.02 1nwvA2 LYS 127 HG2 -0.03 0.03 0.06 -0.04 1.46 1.48 1nwvA2 LYS 127 HG3 -0.07 -0.09 0.11 -0.04 1.46 1.36 1nwvA2 LYS 127 HD2 -0.05 -0.05 0.07 -0.04 1.69 1.63 1nwvA2 LYS 127 HD3 -0.01 0.07 0.05 -0.04 1.68 1.75 1nwvA2 LYS 127 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.93 1nwvA2 LYS 127 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1nwvA2 SER 128 H 0.05 0.11 0.15 -0.55 8.46 8.23 1nwvA2 SER 128 HA 0.19 0.13 0.73 -0.75 4.49 4.78 1nwvA2 SER 128 HB2 0.18 -0.13 0.19 -0.04 3.95 4.15 1nwvA2 SER 128 HB3 0.27 0.01 0.10 -0.04 3.93 4.28 1nwvA2 CYS 129 H 0.19 -0.09 -0.36 -0.55 8.50 7.69 1nwvA2 CYS 129 HA 0.20 0.06 0.18 -0.75 4.58 4.27 1nwvA2 CYS 129 HB2 0.20 0.24 -0.32 -0.04 2.97 3.05 1nwvA2 CYS 129 HB3 0.60 0.07 -0.29 -0.04 2.97 3.31 1nwvA2 PRO 130 HA 0.09 0.02 0.58 -0.51 4.44 4.62 1nwvA2 PRO 130 HB2 0.06 0.03 -0.03 -0.04 2.28 2.29 1nwvA2 PRO 130 HB3 0.05 -0.01 0.11 -0.04 2.02 2.12 1nwvA2 PRO 130 HG2 0.08 0.09 0.09 -0.04 2.03 2.26 1nwvA2 PRO 130 HG3 0.07 0.03 0.10 -0.04 2.03 2.19 1nwvA2 PRO 130 HD2 0.26 0.04 0.07 -0.04 3.68 4.01 1nwvA2 PRO 130 HD3 0.14 0.15 0.18 -0.04 3.65 4.08 1nwvA2 ASN 131 H 0.05 0.07 0.13 -0.55 8.53 8.23 1nwvA2 ASN 131 HA 0.01 0.04 0.33 -0.75 4.76 4.39 1nwvA2 ASN 131 HB2 0.01 -0.02 0.13 -0.04 2.88 2.95 1nwvA2 ASN 131 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.80 1nwvA2 ASN 131 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 1nwvA2 ASN 131 HD22 -0.04 0.02 -0.09 -0.04 7.74 7.58 1nwvA2 PRO 132 HA -0.84 0.08 0.12 -0.51 4.44 3.29 1nwvA2 PRO 132 HB2 -1.15 -0.07 0.06 -0.04 2.28 1.07 1nwvA2 PRO 132 HB3 -3.68 0.01 -0.02 -0.04 2.02 -1.71 1nwvA2 PRO 132 HG2 -0.49 0.01 -0.02 -0.04 2.03 1.48 1nwvA2 PRO 132 HG3 -1.01 -0.00 -0.07 -0.04 2.03 0.91 1nwvA2 PRO 132 HD2 -0.18 0.05 0.03 -0.04 3.68 3.55 1nwvA2 PRO 132 HD3 -0.12 0.13 0.06 -0.04 3.65 3.68 1nwvA2 GLY 133 H -0.22 0.36 0.35 -0.55 8.43 8.37 1nwvA2 GLY 133 HA2 -0.11 0.04 0.29 -0.51 4.01 3.72 1nwvA2 GLY 133 HA3 -0.15 -0.05 0.30 -0.51 4.01 3.60 1nwvA2 GLU 134 H -0.11 0.15 0.06 -0.55 8.60 8.16 1nwvA2 GLU 134 HA -0.10 0.10 0.76 -0.75 4.29 4.30 1nwvA2 GLU 134 HB2 -0.07 -0.01 -0.15 -0.04 2.09 1.82 1nwvA2 GLU 134 HB3 -0.07 -0.01 0.12 -0.04 1.99 1.99 1nwvA2 GLU 134 HG2 -0.06 0.16 -0.07 -0.04 2.34 2.32 1nwvA2 GLU 134 HG3 -0.05 -0.03 0.07 -0.04 2.34 2.29 1nwvA2 ILE 135 H -0.10 0.09 -0.00 -0.55 8.25 7.69 1nwvA2 ILE 135 HA -0.18 0.05 0.31 -0.75 4.18 3.61 1nwvA2 ILE 135 HB -0.16 0.04 -0.01 -0.04 1.89 1.72 1nwvA2 ILE 135 HG12 -0.19 0.05 -0.11 -0.04 1.49 1.19 1nwvA2 ILE 135 HG13 -0.34 0.03 0.03 -0.04 1.21 0.89 1nwvA2 ILE 135 HG23 -0.03 -0.02 -0.47 -0.04 0.93 0.37 1nwvA2 ILE 135 HD13 -0.47 0.01 -0.12 -0.04 0.88 0.26 1nwvA2 ARG 136 H -0.18 0.05 0.00 -0.55 8.46 7.78 1nwvA2 ARG 136 HA -0.13 0.15 0.20 -0.75 4.34 3.81 1nwvA2 ARG 136 HB2 -0.16 -0.14 0.15 -0.04 1.90 1.71 1nwvA2 ARG 136 HB3 -0.15 0.09 0.03 -0.04 1.80 1.72 1nwvA2 ARG 136 HG2 -0.11 0.10 -0.01 -0.04 1.67 1.61 1nwvA2 ARG 136 HG3 -0.14 -0.04 -0.00 -0.04 1.67 1.44 1nwvA2 ARG 136 HD2 -0.08 0.10 -0.02 -0.04 3.22 3.17 1nwvA2 ARG 136 HD3 -0.10 -0.19 0.02 -0.04 3.22 2.91 1nwvA2 ASN 137 H -0.12 0.27 0.15 -0.55 8.53 8.28 1nwvA2 ASN 137 HA -0.12 0.03 0.42 -0.75 4.76 4.34 1nwvA2 ASN 137 HB2 -0.61 0.12 -0.23 -0.04 2.88 2.12 1nwvA2 ASN 137 HB3 -0.59 0.00 -0.01 -0.04 2.79 2.15 1nwvA2 ASN 137 HD21 -0.09 0.01 -0.05 -0.04 7.03 6.86 1nwvA2 ASN 137 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 1nwvA2 GLY 138 H -0.33 0.52 0.37 -0.55 8.43 8.45 1nwvA2 GLY 138 HA2 -0.02 0.05 0.67 -0.51 4.01 4.19 1nwvA2 GLY 138 HA3 -0.07 -0.10 0.35 -0.51 4.01 3.68 1nwvA2 GLN 139 H -0.01 0.28 -0.17 -0.55 8.47 8.03 1nwvA2 GLN 139 HA -0.03 0.05 0.29 -0.75 4.36 3.91 1nwvA2 GLN 139 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 1nwvA2 GLN 139 HB3 -0.02 0.25 -0.06 -0.04 2.02 2.16 1nwvA2 GLN 139 HG2 0.01 -0.02 -0.22 -0.04 2.40 2.13 1nwvA2 GLN 139 HG3 0.01 -0.02 -0.15 -0.04 2.39 2.19 1nwvA2 GLN 139 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1nwvA2 GLN 139 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1nwvA2 ILE 140 H -0.02 0.14 0.13 -0.55 8.25 7.95 1nwvA2 ILE 140 HA 0.10 0.21 0.75 -0.75 4.18 4.49 1nwvA2 ILE 140 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 1nwvA2 ILE 140 HG12 0.40 0.05 -0.17 -0.04 1.49 1.72 1nwvA2 ILE 140 HG13 0.20 -0.14 -0.12 -0.04 1.21 1.11 1nwvA2 ILE 140 HG23 -0.05 0.02 -0.20 -0.04 0.93 0.65 1nwvA2 ILE 140 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1nwvA2 ASP 141 H 0.02 0.51 0.38 -0.55 8.40 8.76 1nwvA2 ASP 141 HA 0.00 0.18 0.92 -0.75 4.63 4.98 1nwvA2 ASP 141 HB2 -0.01 -0.08 0.16 -0.04 2.71 2.74 1nwvA2 ASP 141 HB3 0.00 0.01 -0.02 -0.04 2.70 2.66 1nwvA2 VAL 142 H 0.01 0.21 0.07 -0.55 8.24 7.98 1nwvA2 VAL 142 HA 0.05 0.28 0.96 -0.75 4.13 4.67 1nwvA2 VAL 142 HB 0.06 -0.12 0.03 -0.04 2.12 2.05 1nwvA2 VAL 142 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 1nwvA2 VAL 142 HG23 0.02 0.02 0.11 -0.04 0.95 1.06 1nwvA2 PRO 143 HA 0.01 0.03 0.26 -0.51 4.44 4.23 1nwvA2 PRO 143 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 1nwvA2 PRO 143 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1nwvA2 PRO 143 HG2 0.03 0.09 -0.01 -0.04 2.03 2.10 1nwvA2 PRO 143 HG3 0.00 -0.00 -0.01 -0.04 2.03 1.98 1nwvA2 PRO 143 HD2 0.07 0.42 0.43 -0.04 3.68 4.56 1nwvA2 PRO 143 HD3 0.02 0.14 -0.02 -0.04 3.65 3.75 1nwvA2 GLY 144 H 0.04 0.11 -0.26 -0.55 8.43 7.76 1nwvA2 GLY 144 HA2 0.02 0.14 0.67 -0.51 4.01 4.33 1nwvA2 GLY 144 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 1nwvA2 GLY 145 H 0.04 0.18 -0.09 -0.55 8.43 8.02 1nwvA2 GLY 145 HA2 0.05 -0.03 0.34 -0.51 4.01 3.87 1nwvA2 GLY 145 HA3 0.04 0.19 0.52 -0.51 4.01 4.25 1nwvA2 ILE 146 H 0.10 0.14 0.05 -0.55 8.25 7.98 1nwvA2 ILE 146 HA 0.19 0.12 0.76 -0.75 4.18 4.49 1nwvA2 ILE 146 HB 0.18 0.00 0.12 -0.04 1.89 2.15 1nwvA2 ILE 146 HG12 0.14 -0.14 -0.07 -0.04 1.49 1.37 1nwvA2 ILE 146 HG13 0.13 -0.00 -0.03 -0.04 1.21 1.27 1nwvA2 ILE 146 HG23 0.56 0.03 -0.27 -0.04 0.93 1.21 1nwvA2 ILE 146 HD13 0.46 0.02 -0.15 -0.04 0.88 1.16 1nwvA2 LEU 147 H 0.08 0.31 -0.23 -0.55 8.37 7.98 1nwvA2 LEU 147 HA 0.15 0.17 0.79 -0.75 4.35 4.70 1nwvA2 LEU 147 HB2 0.04 0.15 -0.02 -0.04 1.64 1.77 1nwvA2 LEU 147 HB3 0.13 -0.11 0.19 -0.04 1.64 1.81 1nwvA2 LEU 147 HG 0.05 0.02 -0.14 -0.04 1.64 1.53 1nwvA2 LEU 147 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 1nwvA2 LEU 147 HD23 0.09 0.03 -0.13 -0.04 0.89 0.84 1nwvA2 PHE 148 H 0.25 0.21 0.13 -0.55 8.34 8.38 1nwvA2 PHE 148 HA -0.07 0.07 0.83 -0.75 4.62 4.69 1nwvA2 PHE 148 HB2 0.08 0.01 0.01 -0.04 3.15 3.20 1nwvA2 PHE 148 HB3 0.14 0.04 0.16 -0.04 3.06 3.36 1nwvA2 PHE 148 HD2 -0.03 -0.02 -0.16 -0.04 7.28 7.02 1nwvA2 PHE 148 HE2 -0.04 -0.01 0.08 -0.04 7.38 7.36 1nwvA2 PHE 148 HZ -0.03 0.02 0.05 -0.04 7.32 7.32 1nwvA2 GLY 149 H -0.37 0.13 0.19 -0.55 8.43 7.83 1nwvA2 GLY 149 HA2 -0.59 0.06 0.36 -0.51 4.01 3.33 1nwvA2 GLY 149 HA3 -0.49 0.23 0.93 -0.51 4.01 4.17 1nwvA2 ALA 150 H -0.23 -0.03 0.12 -0.55 8.40 7.71 1nwvA2 ALA 150 HA -0.07 0.26 0.89 -0.75 4.34 4.67 1nwvA2 ALA 150 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 1nwvA2 THR 151 H 0.09 0.28 0.23 -0.55 8.28 8.33 1nwvA2 THR 151 HA 0.18 0.28 0.94 -0.75 4.39 5.04 1nwvA2 THR 151 HB 0.06 -0.01 -0.05 -0.04 4.32 4.28 1nwvA2 THR 151 HG23 0.10 -0.12 -0.03 -0.04 1.22 1.13 1nwvA2 ILE 152 H 0.15 0.16 0.37 -0.55 8.25 8.38 1nwvA2 ILE 152 HA 0.05 0.29 1.13 -0.75 4.18 4.89 1nwvA2 ILE 152 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 1nwvA2 ILE 152 HG12 0.43 0.07 0.03 -0.04 1.49 1.98 1nwvA2 ILE 152 HG13 -0.04 -0.14 -0.08 -0.04 1.21 0.91 1nwvA2 ILE 152 HG23 0.05 0.04 -0.16 -0.04 0.93 0.81 1nwvA2 ILE 152 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 1nwvA2 SER 153 H -0.06 0.40 0.37 -0.55 8.46 8.63 1nwvA2 SER 153 HA -0.35 0.43 1.09 -0.75 4.49 4.90 1nwvA2 SER 153 HB2 -0.04 -0.07 0.10 -0.04 3.95 3.90 1nwvA2 SER 153 HB3 -0.07 0.09 0.11 -0.04 3.93 4.01 1nwvA2 PHE 154 H -0.28 0.39 0.07 -0.55 8.34 7.97 1nwvA2 PHE 154 HA -0.03 0.03 0.63 -0.75 4.62 4.49 1nwvA2 PHE 154 HB2 -0.01 0.06 0.11 -0.04 3.15 3.27 1nwvA2 PHE 154 HB3 -0.02 -0.05 -0.04 -0.04 3.06 2.90 1nwvA2 PHE 154 HD2 -0.03 0.21 -0.20 -0.04 7.28 7.22 1nwvA2 PHE 154 HE2 -0.05 0.02 -0.23 -0.04 7.38 7.08 1nwvA2 PHE 154 HZ -0.04 0.09 -0.40 -0.04 7.32 6.92 1nwvA2 SER 155 H 0.11 0.26 0.02 -0.55 8.46 8.31 1nwvA2 SER 155 HA 0.06 0.22 0.89 -0.75 4.49 4.91 1nwvA2 SER 155 HB2 0.04 0.24 0.21 -0.04 3.95 4.40 1nwvA2 SER 155 HB3 0.04 -0.03 0.06 -0.04 3.93 3.96 1nwvA2 CYS 156 H 0.06 0.17 -0.08 -0.55 8.50 8.10 1nwvA2 CYS 156 HA -0.04 -0.05 0.70 -0.75 4.58 4.43 1nwvA2 CYS 156 HB2 0.06 0.04 0.01 -0.04 2.97 3.04 1nwvA2 CYS 156 HB3 -0.09 0.00 0.05 -0.04 2.97 2.89 1nwvA2 ASN 157 H 0.11 0.04 0.09 -0.55 8.53 8.23 1nwvA2 ASN 157 HA 0.12 0.12 0.00 -0.75 4.76 4.24 1nwvA2 ASN 157 HB2 0.14 0.08 0.10 -0.04 2.88 3.16 1nwvA2 ASN 157 HB3 0.41 0.09 0.01 -0.04 2.79 3.26 1nwvA2 ASN 157 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 1nwvA2 ASN 157 HD22 0.12 0.08 0.04 -0.04 7.74 7.95 1nwvA2 THR 158 H 0.08 0.11 0.13 -0.55 8.28 8.05 1nwvA2 THR 158 HA 0.01 0.11 0.65 -0.75 4.39 4.41 1nwvA2 THR 158 HB -0.03 -0.00 0.06 -0.04 4.32 4.30 1nwvA2 THR 158 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1nwvA2 GLY 159 H -0.08 0.16 0.19 -0.55 8.43 8.15 1nwvA2 GLY 159 HA2 -0.15 -0.01 0.34 -0.51 4.01 3.67 1nwvA2 GLY 159 HA3 -0.40 0.17 0.75 -0.51 4.01 4.02 1nwvA2 TYR 160 H -0.02 0.16 -0.04 -0.55 8.29 7.84 1nwvA2 TYR 160 HA 0.05 0.09 0.55 -0.75 4.56 4.50 1nwvA2 TYR 160 HB2 0.02 0.52 -0.36 -0.04 3.06 3.20 1nwvA2 TYR 160 HB3 0.03 -0.16 -0.32 -0.04 2.98 2.50 1nwvA2 TYR 160 HD2 0.02 -0.12 -0.29 -0.04 7.15 6.72 1nwvA2 TYR 160 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 1nwvA2 LYS 161 H 0.23 0.35 -0.32 -0.55 8.42 8.13 1nwvA2 LYS 161 HA 0.08 0.15 0.84 -0.75 4.32 4.63 1nwvA2 LYS 161 HB2 0.21 0.19 0.19 -0.04 1.87 2.41 1nwvA2 LYS 161 HB3 0.04 0.02 0.06 -0.04 1.79 1.86 1nwvA2 LYS 161 HG2 0.05 0.07 -0.07 -0.04 1.46 1.47 1nwvA2 LYS 161 HG3 0.10 -0.14 -0.37 -0.04 1.46 1.01 1nwvA2 LYS 161 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.57 1nwvA2 LYS 161 HD3 0.16 0.02 -0.04 -0.04 1.68 1.77 1nwvA2 LYS 161 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1nwvA2 LYS 161 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1nwvA2 LEU 162 H 0.04 0.17 0.10 -0.55 8.37 8.13 1nwvA2 LEU 162 HA 0.15 -0.15 0.30 -0.75 4.35 3.89 1nwvA2 LEU 162 HB2 0.03 0.30 0.28 -0.04 1.64 2.21 1nwvA2 LEU 162 HB3 0.05 -0.12 0.13 -0.04 1.64 1.66 1nwvA2 LEU 162 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 1nwvA2 LEU 162 HD13 0.12 -0.02 -0.21 -0.04 0.93 0.77 1nwvA2 LEU 162 HD23 0.08 -0.01 0.01 -0.04 0.89 0.92 1nwvA2 PHE 163 H 0.20 0.41 0.24 -0.55 8.34 8.64 1nwvA2 PHE 163 HA 0.03 0.19 0.98 -0.75 4.62 5.06 1nwvA2 PHE 163 HB2 -0.01 -0.07 0.06 -0.04 3.15 3.10 1nwvA2 PHE 163 HB3 0.01 0.02 -0.06 -0.04 3.06 2.99 1nwvA2 PHE 163 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.17 1nwvA2 PHE 163 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 1nwvA2 PHE 163 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 1nwvA2 GLY 164 H 0.06 0.20 0.17 -0.55 8.43 8.32 1nwvA2 GLY 164 HA2 0.10 0.02 0.31 -0.51 4.01 3.93 1nwvA2 GLY 164 HA3 0.09 0.15 1.00 -0.51 4.01 4.74 1nwvA2 SER 165 H 0.14 0.14 0.19 -0.55 8.46 8.38 1nwvA2 SER 165 HA 0.10 0.14 0.72 -0.75 4.49 4.69 1nwvA2 SER 165 HB2 0.11 0.02 0.17 -0.04 3.95 4.21 1nwvA2 SER 165 HB3 0.25 0.14 0.17 -0.04 3.93 4.45 1nwvA2 THR 166 H 0.03 0.17 0.16 -0.55 8.28 8.09 1nwvA2 THR 166 HA 0.16 0.20 0.88 -0.75 4.39 4.88 1nwvA2 THR 166 HB -0.04 -0.00 0.28 -0.04 4.32 4.52 1nwvA2 THR 166 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1nwvA2 SER 167 H -0.21 0.16 -0.15 -0.55 8.46 7.71 1nwvA2 SER 167 HA -0.88 0.24 0.61 -0.75 4.49 3.71 1nwvA2 SER 167 HB2 -0.09 -0.11 -0.10 -0.04 3.95 3.61 1nwvA2 SER 167 HB3 -0.12 -0.02 0.13 -0.04 3.93 3.88 1nwvA2 SER 168 H -0.14 0.21 0.27 -0.55 8.46 8.26 1nwvA2 SER 168 HA -0.79 0.13 0.51 -0.75 4.49 3.59 1nwvA2 SER 168 HB2 0.38 -0.06 -0.14 -0.04 3.95 4.09 1nwvA2 SER 168 HB3 0.20 -0.08 -0.06 -0.04 3.93 3.95 1nwvA2 PHE 169 H -0.82 0.14 0.18 -0.55 8.34 7.29 1nwvA2 PHE 169 HA -0.28 0.33 0.93 -0.75 4.62 4.84 1nwvA2 PHE 169 HB2 -0.17 0.05 -0.12 -0.04 3.15 2.87 1nwvA2 PHE 169 HB3 -0.15 0.09 -0.01 -0.04 3.06 2.95 1nwvA2 PHE 169 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.15 1nwvA2 PHE 169 HE2 0.02 0.03 -0.04 -0.04 7.38 7.34 1nwvA2 PHE 169 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 1nwvA2 CYS 170 H -0.68 0.71 0.33 -0.55 8.50 8.30 1nwvA2 CYS 170 HA -1.35 0.04 0.72 -0.75 4.58 3.24 1nwvA2 CYS 170 HB2 -1.20 0.09 0.06 -0.04 2.97 1.88 1nwvA2 CYS 170 HB3 -0.47 -0.31 0.32 -0.04 2.97 2.47 1nwvA2 LEU 171 H -0.17 0.27 0.12 -0.55 8.37 8.04 1nwvA2 LEU 171 HA 0.50 0.07 0.58 -0.75 4.35 4.75 1nwvA2 LEU 171 HB2 0.08 0.07 -0.10 -0.04 1.64 1.64 1nwvA2 LEU 171 HB3 0.13 0.04 0.04 -0.04 1.64 1.81 1nwvA2 LEU 171 HG 0.09 -0.06 -0.17 -0.04 1.64 1.46 1nwvA2 LEU 171 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.82 1nwvA2 LEU 171 HD23 0.08 0.02 -0.05 -0.04 0.89 0.90 1nwvA2 ILE 172 H -0.27 0.05 0.08 -0.55 8.25 7.56 1nwvA2 ILE 172 HA -0.11 0.54 0.56 -0.75 4.18 4.42 1nwvA2 ILE 172 HB -0.67 0.13 -0.08 -0.04 1.89 1.24 1nwvA2 ILE 172 HG12 -0.81 -0.07 -0.14 -0.04 1.49 0.42 1nwvA2 ILE 172 HG13 -0.23 0.12 -0.11 -0.04 1.21 0.95 1nwvA2 ILE 172 HG23 -0.21 -0.04 -0.14 -0.04 0.93 0.50 1nwvA2 ILE 172 HD13 0.00 -0.02 -0.63 -0.04 0.88 0.18 1nwvA2 SER 173 H -0.22 -0.01 0.07 -0.55 8.46 7.76 1nwvA2 SER 173 HA -0.08 0.04 0.64 -0.75 4.49 4.34 1nwvA2 SER 173 HB2 -0.09 -0.04 0.13 -0.04 3.95 3.91 1nwvA2 SER 173 HB3 -0.02 0.03 0.21 -0.04 3.93 4.10 1nwvA2 GLY 174 H -0.03 0.13 0.16 -0.55 8.43 8.14 1nwvA2 GLY 174 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1nwvA2 GLY 174 HA3 0.01 0.21 0.53 -0.51 4.01 4.25 1nwvA2 SER 175 H -0.02 0.25 -0.09 -0.55 8.46 8.06 1nwvA2 SER 175 HA -0.00 0.03 0.42 -0.75 4.49 4.19 1nwvA2 SER 175 HB2 0.02 0.11 -0.18 -0.04 3.95 3.85 1nwvA2 SER 175 HB3 0.03 0.13 -0.05 -0.04 3.93 4.00 1nwvA2 SER 176 H -0.04 0.05 0.25 -0.55 8.46 8.17 1nwvA2 SER 176 HA -0.09 0.03 0.42 -0.75 4.49 4.09 1nwvA2 SER 176 HB2 -0.02 0.32 0.04 -0.04 3.95 4.26 1nwvA2 SER 176 HB3 -0.05 -0.18 0.23 -0.04 3.93 3.89 1nwvA2 VAL 177 H -0.05 0.08 0.11 -0.55 8.24 7.83 1nwvA2 VAL 177 HA 0.02 0.02 0.34 -0.75 4.13 3.75 1nwvA2 VAL 177 HB 0.08 0.02 0.02 -0.04 2.12 2.20 1nwvA2 VAL 177 HG13 -0.04 0.00 -0.39 -0.04 0.97 0.50 1nwvA2 VAL 177 HG23 -0.00 -0.01 0.12 -0.04 0.95 1.01 1nwvA2 GLN 178 H 0.06 0.71 0.33 -0.55 8.47 9.02 1nwvA2 GLN 178 HA 0.21 -0.02 0.61 -0.75 4.36 4.41 1nwvA2 GLN 178 HB2 0.06 0.12 -0.10 -0.04 2.15 2.19 1nwvA2 GLN 178 HB3 0.10 -0.00 -0.02 -0.04 2.02 2.05 1nwvA2 GLN 178 HG2 0.07 -0.07 0.07 -0.04 2.40 2.43 1nwvA2 GLN 178 HG3 0.05 0.02 -0.55 -0.04 2.39 1.87 1nwvA2 GLN 178 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1nwvA2 GLN 178 HE22 0.02 -0.06 -0.01 -0.04 7.69 7.61 1nwvA2 TRP 179 H 0.49 0.07 0.05 -0.55 7.97 8.03 1nwvA2 TRP 179 HA 0.08 -0.08 0.26 -0.75 4.62 4.12 1nwvA2 TRP 179 HB2 0.03 0.01 -0.00 -0.04 3.23 3.22 1nwvA2 TRP 179 HB3 0.03 -0.08 -0.06 -0.04 3.23 3.07 1nwvA2 TRP 179 HD1 0.05 -0.01 -0.09 -0.04 7.22 7.12 1nwvA2 TRP 179 HE1 0.06 0.12 -0.19 -0.04 10.20 10.14 1nwvA2 TRP 179 HE3 -0.00 -0.09 -0.39 -0.04 7.59 7.07 1nwvA2 TRP 179 HZ2 0.04 0.01 -0.17 -0.04 7.44 7.28 1nwvA2 TRP 179 HZ3 -0.02 0.24 -0.23 -0.04 7.13 7.07 1nwvA2 TRP 179 HH2 0.01 -0.05 -0.28 -0.04 7.19 6.83 1nwvA2 SER 180 H 0.18 0.31 0.24 -0.55 8.46 8.64 1nwvA2 SER 180 HA 0.13 0.14 0.42 -0.75 4.49 4.43 1nwvA2 SER 180 HB2 0.20 0.02 0.03 -0.04 3.95 4.16 1nwvA2 SER 180 HB3 0.22 0.01 0.11 -0.04 3.93 4.23 1nwvA2 ASP 181 H 0.15 -0.04 -0.08 -0.55 8.40 7.88 1nwvA2 ASP 181 HA 0.07 0.29 0.82 -0.75 4.63 5.06 1nwvA2 ASP 181 HB2 0.07 0.01 -0.19 -0.04 2.71 2.56 1nwvA2 ASP 181 HB3 0.02 -0.11 0.13 -0.04 2.70 2.70 1nwvA2 PRO 182 HA 0.00 -0.03 0.34 -0.51 4.44 4.24 1nwvA2 PRO 182 HB2 -0.08 0.03 -0.17 -0.04 2.28 2.01 1nwvA2 PRO 182 HB3 -0.06 -0.04 -0.09 -0.04 2.02 1.79 1nwvA2 PRO 182 HG2 0.01 0.07 -0.07 -0.04 2.03 2.00 1nwvA2 PRO 182 HG3 0.07 0.02 -0.12 -0.04 2.03 1.96 1nwvA2 PRO 182 HD2 0.07 0.25 -0.11 -0.04 3.68 3.85 1nwvA2 PRO 182 HD3 0.19 0.00 -0.55 -0.04 3.65 3.26 1nwvA2 LEU 183 H -0.20 0.01 -0.02 -0.55 8.37 7.60 1nwvA2 LEU 183 HA -0.29 -0.13 0.30 -0.75 4.35 3.47 1nwvA2 LEU 183 HB2 -0.09 0.28 0.08 -0.04 1.64 1.86 1nwvA2 LEU 183 HB3 -0.12 0.01 -0.03 -0.04 1.64 1.46 1nwvA2 LEU 183 HG -0.09 0.04 -0.11 -0.04 1.64 1.43 1nwvA2 LEU 183 HD13 -0.14 0.00 -0.05 -0.04 0.93 0.70 1nwvA2 LEU 183 HD23 -0.12 -0.01 -0.28 -0.04 0.89 0.44 1nwvA2 PRO 184 HA -0.09 0.16 0.72 -0.51 4.44 4.73 1nwvA2 PRO 184 HB2 -0.07 0.37 0.39 -0.04 2.28 2.92 1nwvA2 PRO 184 HB3 -0.13 -0.06 0.16 -0.04 2.02 1.95 1nwvA2 PRO 184 HG2 -0.37 0.05 0.08 -0.04 2.03 1.75 1nwvA2 PRO 184 HG3 -1.45 0.02 0.00 -0.04 2.03 0.56 1nwvA2 PRO 184 HD2 -0.42 -0.04 0.01 -0.04 3.68 3.19 1nwvA2 PRO 184 HD3 -0.94 0.01 0.07 -0.04 3.65 2.75 1nwvA2 GLU 185 H -0.04 0.42 0.36 -0.55 8.60 8.78 1nwvA2 GLU 185 HA -0.08 0.06 -0.03 -0.75 4.29 3.49 1nwvA2 GLU 185 HB2 0.09 -0.11 0.02 -0.04 2.09 2.05 1nwvA2 GLU 185 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 1nwvA2 GLU 185 HG2 -0.03 0.41 0.23 -0.04 2.34 2.91 1nwvA2 GLU 185 HG3 0.04 -0.03 -0.35 -0.04 2.34 1.96 1nwvA2 CYS 186 H -0.07 0.24 0.05 -0.55 8.50 8.17 1nwvA2 CYS 186 HA 0.03 0.08 0.72 -0.75 4.58 4.65 1nwvA2 CYS 186 HB2 -0.23 0.05 0.21 -0.04 2.97 2.96 1nwvA2 CYS 186 HB3 -0.23 -0.05 0.06 -0.04 2.97 2.70 1nwvA2 ARG 187 H 0.19 0.30 -0.32 -0.55 8.46 8.08 1nwvA2 ARG 187 HA 0.08 0.15 0.63 -0.75 4.34 4.45 1nwvA2 ARG 187 HB2 0.20 -0.13 -0.04 -0.04 1.90 1.88 1nwvA2 ARG 187 HB3 0.36 0.14 0.16 -0.04 1.80 2.43 1nwvA2 ARG 187 HG2 -0.38 -0.03 -0.04 -0.04 1.67 1.17 1nwvA2 ARG 187 HG3 -0.04 0.15 -0.10 -0.04 1.67 1.65 1nwvA2 ARG 187 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1nwvA2 ARG 187 HD3 -0.11 -0.06 -0.08 -0.04 3.22 2.93 1nwvA2 GLU 188 H 0.21 0.19 0.19 -0.55 8.60 8.65 1nwvA2 GLU 188 HA 0.16 0.01 0.61 -0.75 4.29 4.31 1nwvA2 GLU 188 HB2 0.19 0.08 0.19 -0.04 2.09 2.51 1nwvA2 GLU 188 HB3 0.11 -0.03 0.12 -0.04 1.99 2.15 1nwvA2 GLU 188 HG2 0.04 -0.11 -0.14 -0.04 2.34 2.09 1nwvA2 GLU 188 HG3 -0.05 0.17 0.16 -0.04 2.34 2.58 1nwvA2 HIS 189 H 0.15 0.09 0.02 -0.55 8.41 8.13 1nwvA2 HIS 189 HA 0.05 0.19 0.37 -0.75 4.63 4.48 1nwvA2 HIS 189 HB2 0.05 0.04 0.02 -0.04 3.26 3.33 1nwvA2 HIS 189 HB3 0.02 -0.01 0.07 -0.04 3.20 3.23 1nwvA2 HIS 189 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 1nwvA2 HIS 189 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73