============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 11 0.840 -17.185 9.711 3.995 -99.200 -91.000 TRP 21 1.040 -1.145 7.021 5.517 -99.200 -91.000 TRP6 21 1.020 -2.587 5.240 6.075 -99.200 -91.000 PHE 38 1.000 2.481 -0.079 -1.934 -99.200 -91.000 PHE 41 1.000 0.659 -2.596 -8.322 -99.200 -91.000 HIS 49 0.900 13.457 4.261 5.148 -99.200 -91.000 PHE 55 1.000 2.767 8.514 8.508 -99.200 -91.000 TYR 57 0.840 3.214 10.266 4.065 -99.200 -91.000 TYR 60 0.840 3.995 3.741 -7.202 -99.200 -91.000 PHE 76 1.000 -0.732 -7.449 -1.140 -99.200 -91.000 PHE 89 1.000 -5.611 8.061 -5.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whyA12 GLY 74 HA2 0.01 -0.03 0.17 -0.51 4.01 3.64 1whyA12 GLY 74 HA3 0.01 -0.03 0.19 -0.51 4.01 3.67 1whyA12 SER 75 H 0.01 0.13 0.11 -0.55 8.46 8.16 1whyA12 SER 75 HA 0.01 0.18 0.92 -0.75 4.49 4.85 1whyA12 SER 75 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 1whyA12 SER 75 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1whyA12 SER 76 H 0.01 0.23 0.07 -0.55 8.46 8.22 1whyA12 SER 76 HA 0.02 0.04 0.65 -0.75 4.49 4.44 1whyA12 SER 76 HB2 0.02 0.08 -0.13 -0.04 3.95 3.87 1whyA12 SER 76 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 1whyA12 GLY 77 H 0.02 0.11 0.03 -0.55 8.43 8.04 1whyA12 GLY 77 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 1whyA12 GLY 77 HA3 0.02 -0.02 0.41 -0.51 4.01 3.91 1whyA12 SER 78 H 0.02 0.22 0.13 -0.55 8.46 8.28 1whyA12 SER 78 HA 0.02 0.11 0.62 -0.75 4.49 4.48 1whyA12 SER 78 HB2 0.01 0.14 -0.09 -0.04 3.95 3.97 1whyA12 SER 78 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 1whyA12 SER 79 H 0.02 0.12 0.07 -0.55 8.46 8.12 1whyA12 SER 79 HA 0.02 0.16 0.68 -0.75 4.49 4.60 1whyA12 SER 79 HB2 0.03 -0.01 0.06 -0.04 3.95 4.00 1whyA12 SER 79 HB3 0.02 -0.02 0.12 -0.04 3.93 4.00 1whyA12 GLY 80 H 0.01 0.03 -0.03 -0.55 8.43 7.89 1whyA12 GLY 80 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.72 1whyA12 GLY 80 HA3 -0.01 0.25 0.55 -0.51 4.01 4.29 1whyA12 LYS 81 H 0.00 0.12 0.10 -0.55 8.42 8.09 1whyA12 LYS 81 HA 0.02 0.07 0.40 -0.75 4.32 4.05 1whyA12 LYS 81 HB2 0.01 -0.04 0.14 -0.04 1.87 1.94 1whyA12 LYS 81 HB3 0.02 0.04 0.04 -0.04 1.79 1.84 1whyA12 LYS 81 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 1whyA12 LYS 81 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1whyA12 LYS 81 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1whyA12 LYS 81 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1whyA12 LYS 81 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1whyA12 LYS 81 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 1whyA12 ILE 82 H -0.00 0.06 -0.10 -0.55 8.25 7.66 1whyA12 ILE 82 HA 0.06 0.19 0.90 -0.75 4.18 4.58 1whyA12 ILE 82 HB 0.03 -0.00 -0.03 -0.04 1.89 1.85 1whyA12 ILE 82 HG12 -0.18 -0.01 -0.22 -0.04 1.49 1.04 1whyA12 ILE 82 HG13 0.15 0.01 -0.00 -0.04 1.21 1.33 1whyA12 ILE 82 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.89 1whyA12 ILE 82 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1whyA12 GLY 83 H 0.09 0.20 -0.04 -0.55 8.43 8.13 1whyA12 GLY 83 HA2 -0.09 0.12 0.65 -0.51 4.01 4.18 1whyA12 GLY 83 HA3 -0.03 0.07 0.26 -0.51 4.01 3.79 1whyA12 TYR 84 H -0.26 0.26 0.08 -0.55 8.29 7.82 1whyA12 TYR 84 HA -0.03 0.18 0.60 -0.75 4.56 4.55 1whyA12 TYR 84 HB2 -0.01 -0.01 0.10 -0.04 3.06 3.10 1whyA12 TYR 84 HB3 -0.01 0.06 -0.25 -0.04 2.98 2.74 1whyA12 TYR 84 HD2 -0.01 -0.03 -0.25 -0.04 7.15 6.82 1whyA12 TYR 84 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.73 1whyA12 GLY 85 H 0.21 0.22 0.11 -0.55 8.43 8.43 1whyA12 GLY 85 HA2 0.13 -0.00 0.37 -0.51 4.01 4.00 1whyA12 GLY 85 HA3 -0.00 0.15 0.35 -0.51 4.01 4.00 1whyA12 LYS 86 H 0.08 0.12 0.09 -0.55 8.42 8.16 1whyA12 LYS 86 HA 0.07 0.02 0.39 -0.75 4.32 4.04 1whyA12 LYS 86 HB2 0.05 -0.02 0.14 -0.04 1.87 2.00 1whyA12 LYS 86 HB3 0.03 0.01 0.19 -0.04 1.79 1.98 1whyA12 LYS 86 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1whyA12 LYS 86 HG3 0.02 0.04 -0.30 -0.04 1.46 1.17 1whyA12 LYS 86 HD2 0.03 0.01 -0.01 -0.04 1.69 1.69 1whyA12 LYS 86 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1whyA12 LYS 86 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1whyA12 LYS 86 HE3 0.01 0.05 -0.12 -0.04 2.99 2.89 1whyA12 ALA 87 H 0.08 0.14 0.38 -0.55 8.40 8.45 1whyA12 ALA 87 HA 0.03 0.13 0.87 -0.75 4.34 4.61 1whyA12 ALA 87 HB3 0.12 0.01 0.09 -0.04 1.41 1.59 1whyA12 ASN 88 H -0.03 0.14 0.13 -0.55 8.53 8.22 1whyA12 ASN 88 HA -0.13 0.14 0.56 -0.75 4.76 4.57 1whyA12 ASN 88 HB2 -0.07 -0.06 0.08 -0.04 2.88 2.79 1whyA12 ASN 88 HB3 -0.12 0.06 -0.03 -0.04 2.79 2.67 1whyA12 ASN 88 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.97 1whyA12 ASN 88 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.68 1whyA12 PRO 89 HA -2.35 0.05 0.43 -0.51 4.44 2.05 1whyA12 PRO 89 HB2 -0.40 -0.02 -0.02 -0.04 2.28 1.81 1whyA12 PRO 89 HB3 -0.88 0.06 0.10 -0.04 2.02 1.26 1whyA12 PRO 89 HG2 -0.21 -0.01 0.14 -0.04 2.03 1.90 1whyA12 PRO 89 HG3 -0.19 0.04 0.10 -0.04 2.03 1.94 1whyA12 PRO 89 HD2 -0.19 0.06 0.21 -0.04 3.68 3.72 1whyA12 PRO 89 HD3 -0.25 0.21 0.23 -0.04 3.65 3.81 1whyA12 THR 90 H -0.28 0.25 0.19 -0.55 8.28 7.88 1whyA12 THR 90 HA -0.06 0.12 0.89 -0.75 4.39 4.58 1whyA12 THR 90 HB -0.05 0.04 -0.18 -0.04 4.32 4.10 1whyA12 THR 90 HG23 0.08 0.14 -0.16 -0.04 1.22 1.24 1whyA12 THR 91 H 0.03 0.14 0.12 -0.55 8.28 8.02 1whyA12 THR 91 HA 0.14 0.04 0.37 -0.75 4.39 4.19 1whyA12 THR 91 HB 0.13 0.05 0.08 -0.04 4.32 4.53 1whyA12 THR 91 HG23 0.06 0.00 -0.31 -0.04 1.22 0.93 1whyA12 ARG 92 H 0.08 -0.05 -0.45 -0.55 8.46 7.49 1whyA12 ARG 92 HA 0.10 0.21 0.65 -0.75 4.34 4.54 1whyA12 ARG 92 HB2 0.01 -0.08 0.03 -0.04 1.90 1.82 1whyA12 ARG 92 HB3 0.06 0.12 0.00 -0.04 1.80 1.95 1whyA12 ARG 92 HG2 0.12 -0.01 -0.08 -0.04 1.67 1.67 1whyA12 ARG 92 HG3 -0.04 -0.06 -0.11 -0.04 1.67 1.42 1whyA12 ARG 92 HD2 -0.09 0.19 -0.04 -0.04 3.22 3.24 1whyA12 ARG 92 HD3 -0.64 -0.06 -0.08 -0.04 3.22 2.39 1whyA12 LEU 93 H 0.15 0.52 0.38 -0.55 8.37 8.88 1whyA12 LEU 93 HA 0.26 0.03 0.96 -0.75 4.35 4.85 1whyA12 LEU 93 HB2 0.16 -0.05 0.09 -0.04 1.64 1.81 1whyA12 LEU 93 HB3 0.20 0.03 -0.05 -0.04 1.64 1.78 1whyA12 LEU 93 HG 0.33 0.17 -0.26 -0.04 1.64 1.84 1whyA12 LEU 93 HD13 0.32 -0.04 -0.08 -0.04 0.93 1.08 1whyA12 LEU 93 HD23 0.31 0.07 -0.17 -0.04 0.89 1.06 1whyA12 TRP 94 H 0.37 0.30 0.21 -0.55 7.97 8.30 1whyA12 TRP 94 HA -0.00 0.13 0.80 -0.75 4.62 4.80 1whyA12 TRP 94 HB2 0.07 -0.05 0.08 -0.04 3.23 3.29 1whyA12 TRP 94 HB3 0.01 0.17 0.16 -0.04 3.23 3.54 1whyA12 TRP 94 HD1 -0.81 -0.04 -0.07 -0.04 7.22 6.26 1whyA12 TRP 94 HE1 -0.61 -0.00 -0.10 -0.04 10.20 9.44 1whyA12 TRP 94 HE3 -0.01 -0.12 -0.19 -0.04 7.59 7.22 1whyA12 TRP 94 HZ2 0.01 0.05 -0.04 -0.04 7.44 7.42 1whyA12 TRP 94 HZ3 0.01 0.11 -0.02 -0.04 7.13 7.18 1whyA12 TRP 94 HH2 0.01 -0.06 0.04 -0.04 7.19 7.14 1whyA12 VAL 95 H -1.06 0.38 0.35 -0.55 8.24 7.36 1whyA12 VAL 95 HA -0.49 0.28 0.98 -0.75 4.13 4.15 1whyA12 VAL 95 HB -0.43 -0.09 0.11 -0.04 2.12 1.66 1whyA12 VAL 95 HG13 -0.12 -0.00 -0.08 -0.04 0.97 0.73 1whyA12 VAL 95 HG23 -0.21 -0.03 -0.42 -0.04 0.95 0.24 1whyA12 GLY 96 H -0.67 0.35 0.23 -0.55 8.43 7.79 1whyA12 GLY 96 HA2 -0.51 0.28 1.06 -0.51 4.01 4.33 1whyA12 GLY 96 HA3 -0.19 0.03 0.46 -0.51 4.01 3.79 1whyA12 GLY 97 H 0.07 0.20 0.24 -0.55 8.43 8.40 1whyA12 GLY 97 HA2 0.04 0.05 0.38 -0.51 4.01 3.97 1whyA12 GLY 97 HA3 0.03 0.07 0.45 -0.51 4.01 4.06 1whyA12 LEU 98 H -0.03 0.17 -0.03 -0.55 8.37 7.93 1whyA12 LEU 98 HA -0.04 0.14 0.87 -0.75 4.35 4.57 1whyA12 LEU 98 HB2 -0.09 0.02 -0.16 -0.04 1.64 1.37 1whyA12 LEU 98 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.52 1whyA12 LEU 98 HG -0.17 0.04 -0.52 -0.04 1.64 0.94 1whyA12 LEU 98 HD13 -0.20 -0.02 -0.21 -0.04 0.93 0.46 1whyA12 LEU 98 HD23 -0.09 0.01 -0.16 -0.04 0.89 0.60 1whyA12 GLY 99 H -0.03 0.18 0.20 -0.55 8.43 8.24 1whyA12 GLY 99 HA2 -0.02 0.19 0.49 -0.51 4.01 4.17 1whyA12 GLY 99 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 1whyA12 PRO 100 HA -0.02 0.09 0.38 -0.51 4.44 4.39 1whyA12 PRO 100 HB2 -0.01 0.05 0.06 -0.04 2.28 2.35 1whyA12 PRO 100 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1whyA12 PRO 100 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 1whyA12 PRO 100 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1whyA12 PRO 100 HD2 -0.00 0.12 0.20 -0.04 3.68 3.95 1whyA12 PRO 100 HD3 -0.01 0.17 0.18 -0.04 3.65 3.96 1whyA12 ASN 101 H -0.01 -0.08 -0.74 -0.55 8.53 7.15 1whyA12 ASN 101 HA -0.00 0.21 0.79 -0.75 4.76 5.01 1whyA12 ASN 101 HB2 0.00 -0.05 0.03 -0.04 2.88 2.83 1whyA12 ASN 101 HB3 0.00 0.02 -0.07 -0.04 2.79 2.70 1whyA12 ASN 101 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1whyA12 ASN 101 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1whyA12 THR 102 H -0.01 -0.03 -0.03 -0.55 8.28 7.67 1whyA12 THR 102 HA -0.01 0.02 0.40 -0.75 4.39 4.05 1whyA12 THR 102 HB -0.03 -0.10 0.21 -0.04 4.32 4.36 1whyA12 THR 102 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 1whyA12 SER 103 H -0.01 0.17 0.26 -0.55 8.46 8.33 1whyA12 SER 103 HA -0.01 0.15 0.65 -0.75 4.49 4.52 1whyA12 SER 103 HB2 -0.00 -0.04 0.20 -0.04 3.95 4.07 1whyA12 SER 103 HB3 -0.01 -0.09 0.04 -0.04 3.93 3.84 1whyA12 LEU 104 H -0.02 0.27 0.15 -0.55 8.37 8.23 1whyA12 LEU 104 HA -0.04 0.07 0.28 -0.75 4.35 3.90 1whyA12 LEU 104 HB2 0.00 0.07 0.13 -0.04 1.64 1.80 1whyA12 LEU 104 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 1whyA12 LEU 104 HG -0.08 -0.01 -0.00 -0.04 1.64 1.51 1whyA12 LEU 104 HD13 0.00 0.03 -0.06 -0.04 0.93 0.86 1whyA12 LEU 104 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1whyA12 ALA 105 H -0.00 0.09 -0.26 -0.55 8.40 7.69 1whyA12 ALA 105 HA 0.00 0.05 0.28 -0.75 4.34 3.92 1whyA12 ALA 105 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.39 1whyA12 ALA 106 H -0.00 0.25 -0.33 -0.55 8.40 7.77 1whyA12 ALA 106 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1whyA12 ALA 106 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.46 1whyA12 LEU 107 H -0.01 0.26 -0.04 -0.55 8.37 8.04 1whyA12 LEU 107 HA 0.03 0.02 0.35 -0.75 4.35 3.99 1whyA12 LEU 107 HB2 -0.03 0.01 0.11 -0.04 1.64 1.70 1whyA12 LEU 107 HB3 0.07 0.01 -0.05 -0.04 1.64 1.63 1whyA12 LEU 107 HG -0.03 -0.02 -0.07 -0.04 1.64 1.48 1whyA12 LEU 107 HD13 -0.08 0.01 -0.11 -0.04 0.93 0.71 1whyA12 LEU 107 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1whyA12 ALA 108 H -0.01 0.59 -0.08 -0.55 8.40 8.35 1whyA12 ALA 108 HA -0.00 -0.03 0.27 -0.75 4.34 3.82 1whyA12 ALA 108 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 1whyA12 ARG 109 H 0.02 0.48 -0.37 -0.55 8.46 8.04 1whyA12 ARG 109 HA 0.02 -0.03 0.41 -0.75 4.34 3.98 1whyA12 ARG 109 HB2 0.01 0.07 0.17 -0.04 1.90 2.11 1whyA12 ARG 109 HB3 0.00 0.11 0.18 -0.04 1.80 2.06 1whyA12 ARG 109 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 1whyA12 ARG 109 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 1whyA12 ARG 109 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.15 1whyA12 ARG 109 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 1whyA12 GLU 110 H 0.02 0.53 0.01 -0.55 8.60 8.62 1whyA12 GLU 110 HA -0.07 0.00 0.41 -0.75 4.29 3.88 1whyA12 GLU 110 HB2 -0.09 0.03 0.21 -0.04 2.09 2.19 1whyA12 GLU 110 HB3 -0.24 -0.03 0.01 -0.04 1.99 1.69 1whyA12 GLU 110 HG2 -0.05 0.20 0.05 -0.04 2.34 2.50 1whyA12 GLU 110 HG3 -0.22 -0.08 -0.04 -0.04 2.34 1.95 1whyA12 PHE 111 H 0.30 0.57 -0.01 -0.55 8.34 8.65 1whyA12 PHE 111 HA 0.41 -0.01 0.33 -0.75 4.62 4.59 1whyA12 PHE 111 HB2 0.02 0.06 -0.00 -0.04 3.15 3.18 1whyA12 PHE 111 HB3 0.15 -0.04 -0.13 -0.04 3.06 3.00 1whyA12 PHE 111 HD2 0.13 0.06 -0.11 -0.04 7.28 7.32 1whyA12 PHE 111 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.16 1whyA12 PHE 111 HZ -0.05 0.01 -0.14 -0.04 7.32 7.10 1whyA12 ASP 112 H 0.18 0.59 -0.25 -0.55 8.40 8.37 1whyA12 ASP 112 HA 0.18 0.12 0.43 -0.75 4.63 4.61 1whyA12 ASP 112 HB2 0.06 0.13 0.16 -0.04 2.71 3.02 1whyA12 ASP 112 HB3 0.04 0.11 0.11 -0.04 2.70 2.93 1whyA12 ARG 113 H -0.01 0.46 -0.30 -0.55 8.46 8.05 1whyA12 ARG 113 HA -0.06 -0.08 0.30 -0.75 4.34 3.75 1whyA12 ARG 113 HB2 -0.48 0.20 0.16 -0.04 1.90 1.74 1whyA12 ARG 113 HB3 -0.32 -0.11 0.01 -0.04 1.80 1.34 1whyA12 ARG 113 HG2 -0.09 0.30 0.20 -0.04 1.67 2.04 1whyA12 ARG 113 HG3 -0.16 -0.10 0.08 -0.04 1.67 1.45 1whyA12 ARG 113 HD2 -0.10 -0.05 0.02 -0.04 3.22 3.06 1whyA12 ARG 113 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.13 1whyA12 PHE 114 H -0.15 0.30 -0.27 -0.55 8.34 7.66 1whyA12 PHE 114 HA 0.01 -0.04 0.44 -0.75 4.62 4.28 1whyA12 PHE 114 HB2 0.04 0.09 0.16 -0.04 3.15 3.40 1whyA12 PHE 114 HB3 -0.08 -0.11 0.05 -0.04 3.06 2.88 1whyA12 PHE 114 HD2 0.01 0.05 0.06 -0.04 7.28 7.36 1whyA12 PHE 114 HE2 -0.13 -0.02 -0.08 -0.04 7.38 7.11 1whyA12 PHE 114 HZ -0.02 0.02 -0.10 -0.04 7.32 7.17 1whyA12 GLY 115 H 0.49 0.33 0.03 -0.55 8.43 8.73 1whyA12 GLY 115 HA2 0.17 0.15 0.70 -0.51 4.01 4.52 1whyA12 GLY 115 HA3 0.25 -0.19 0.27 -0.51 4.01 3.83 1whyA12 SER 116 H 0.20 0.02 0.16 -0.55 8.46 8.29 1whyA12 SER 116 HA 0.09 0.18 0.64 -0.75 4.49 4.65 1whyA12 SER 116 HB2 0.09 -0.12 0.17 -0.04 3.95 4.05 1whyA12 SER 116 HB3 0.05 0.07 -0.04 -0.04 3.93 3.97 1whyA12 ILE 117 H -0.00 0.20 0.15 -0.55 8.25 8.05 1whyA12 ILE 117 HA -0.27 0.25 0.79 -0.75 4.18 4.19 1whyA12 ILE 117 HB -0.09 -0.01 0.11 -0.04 1.89 1.86 1whyA12 ILE 117 HG12 -0.51 -0.02 -0.18 -0.04 1.49 0.74 1whyA12 ILE 117 HG13 -0.20 0.07 -0.23 -0.04 1.21 0.82 1whyA12 ILE 117 HG23 -0.18 -0.03 -0.20 -0.04 0.93 0.48 1whyA12 ILE 117 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 1whyA12 ARG 118 H -0.07 0.49 0.19 -0.55 8.46 8.52 1whyA12 ARG 118 HA -0.01 0.02 0.31 -0.75 4.34 3.91 1whyA12 ARG 118 HB2 -0.00 0.01 -0.12 -0.04 1.90 1.74 1whyA12 ARG 118 HB3 -0.02 -0.08 0.05 -0.04 1.80 1.70 1whyA12 ARG 118 HG2 -0.00 0.01 -0.12 -0.04 1.67 1.51 1whyA12 ARG 118 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 1whyA12 ARG 118 HD2 0.01 0.02 -0.11 -0.04 3.22 3.10 1whyA12 ARG 118 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.07 1whyA12 THR 119 H -0.06 0.16 0.07 -0.55 8.28 7.90 1whyA12 THR 119 HA -0.04 0.15 0.49 -0.75 4.39 4.24 1whyA12 THR 119 HB -0.01 0.13 -0.20 -0.04 4.32 4.20 1whyA12 THR 119 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.93 1whyA12 ILE 120 H -0.09 0.23 0.15 -0.55 8.25 7.99 1whyA12 ILE 120 HA -0.11 0.37 1.01 -0.75 4.18 4.70 1whyA12 ILE 120 HB -0.22 -0.06 0.01 -0.04 1.89 1.58 1whyA12 ILE 120 HG12 -0.21 0.06 0.01 -0.04 1.49 1.32 1whyA12 ILE 120 HG13 -0.14 -0.15 -0.75 -0.04 1.21 0.13 1whyA12 ILE 120 HG23 -0.23 -0.03 0.02 -0.04 0.93 0.65 1whyA12 ILE 120 HD13 -0.14 -0.00 -0.10 -0.04 0.88 0.60 1whyA12 ASP 121 H -0.09 0.21 0.27 -0.55 8.40 8.25 1whyA12 ASP 121 HA -0.16 0.11 0.64 -0.75 4.63 4.46 1whyA12 ASP 121 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 1whyA12 ASP 121 HB3 0.10 0.02 0.12 -0.04 2.70 2.89 1whyA12 HIS 122 H -0.03 0.18 0.17 -0.55 8.41 8.18 1whyA12 HIS 122 HA -0.08 0.16 0.95 -0.75 4.63 4.91 1whyA12 HIS 122 HB2 -0.04 -0.00 0.19 -0.04 3.26 3.37 1whyA12 HIS 122 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.14 1whyA12 HIS 122 HD2 -0.02 -0.03 0.10 -0.04 6.97 6.97 1whyA12 HIS 122 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.59 1whyA12 VAL 123 H -0.10 0.31 0.05 -0.55 8.24 7.95 1whyA12 VAL 123 HA -0.06 0.04 0.58 -0.75 4.13 3.93 1whyA12 VAL 123 HB -0.11 0.17 -0.05 -0.04 2.12 2.09 1whyA12 VAL 123 HG13 -0.39 -0.00 -0.07 -0.04 0.97 0.47 1whyA12 VAL 123 HG23 -0.16 -0.05 -0.04 -0.04 0.95 0.66 1whyA12 LYS 124 H -0.07 0.14 0.13 -0.55 8.42 8.07 1whyA12 LYS 124 HA -0.09 0.21 0.63 -0.75 4.32 4.32 1whyA12 LYS 124 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1whyA12 LYS 124 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.77 1whyA12 LYS 124 HG2 -0.03 0.06 -0.17 -0.04 1.46 1.27 1whyA12 LYS 124 HG3 -0.04 0.03 -0.11 -0.04 1.46 1.30 1whyA12 LYS 124 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1whyA12 LYS 124 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1whyA12 LYS 124 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1whyA12 LYS 124 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1whyA12 GLY 125 H -0.06 0.01 0.07 -0.55 8.43 7.90 1whyA12 GLY 125 HA2 -0.03 0.13 0.36 -0.51 4.01 3.95 1whyA12 GLY 125 HA3 -0.04 0.02 0.32 -0.51 4.01 3.81 1whyA12 ASP 126 H -0.13 0.01 -0.14 -0.55 8.40 7.59 1whyA12 ASP 126 HA -0.01 0.05 0.28 -0.75 4.63 4.20 1whyA12 ASP 126 HB2 -0.72 0.04 -0.03 -0.04 2.71 1.96 1whyA12 ASP 126 HB3 -0.83 0.06 -0.02 -0.04 2.70 1.86 1whyA12 SER 127 H -0.16 0.02 -0.90 -0.55 8.46 6.88 1whyA12 SER 127 HA -0.05 0.06 0.26 -0.75 4.49 4.00 1whyA12 SER 127 HB2 0.12 0.12 0.39 -0.04 3.95 4.54 1whyA12 SER 127 HB3 0.05 -0.11 0.25 -0.04 3.93 4.08 1whyA12 PHE 128 H -0.38 0.10 -0.18 -0.55 8.34 7.33 1whyA12 PHE 128 HA -0.41 0.25 0.76 -0.75 4.62 4.46 1whyA12 PHE 128 HB2 -0.59 0.03 0.03 -0.04 3.15 2.59 1whyA12 PHE 128 HB3 0.18 0.09 -0.34 -0.04 3.06 2.95 1whyA12 PHE 128 HD2 -0.25 0.12 -0.49 -0.04 7.28 6.61 1whyA12 PHE 128 HE2 -0.25 -0.03 -0.11 -0.04 7.38 6.94 1whyA12 PHE 128 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.33 1whyA12 ALA 129 H -0.45 0.63 0.34 -0.55 8.40 8.37 1whyA12 ALA 129 HA -0.22 0.14 0.97 -0.75 4.34 4.47 1whyA12 ALA 129 HB3 -0.25 0.02 0.01 -0.04 1.41 1.15 1whyA12 TYR 130 H -0.02 0.10 0.23 -0.55 8.29 8.05 1whyA12 TYR 130 HA -0.03 0.28 0.98 -0.75 4.56 5.04 1whyA12 TYR 130 HB2 0.04 -0.11 0.16 -0.04 3.06 3.10 1whyA12 TYR 130 HB3 0.01 0.04 -0.05 -0.04 2.98 2.94 1whyA12 TYR 130 HD2 0.18 -0.00 -0.07 -0.04 7.15 7.22 1whyA12 TYR 130 HE2 0.22 0.01 -0.07 -0.04 6.85 6.97 1whyA12 ILE 131 H 0.06 0.52 0.29 -0.55 8.25 8.57 1whyA12 ILE 131 HA -0.16 0.19 1.03 -0.75 4.18 4.49 1whyA12 ILE 131 HB -0.25 0.07 0.13 -0.04 1.89 1.81 1whyA12 ILE 131 HG12 -0.37 0.02 -0.20 -0.04 1.49 0.89 1whyA12 ILE 131 HG13 -0.45 0.03 -0.31 -0.04 1.21 0.45 1whyA12 ILE 131 HG23 -0.41 0.01 -0.21 -0.04 0.93 0.28 1whyA12 ILE 131 HD13 -1.36 -0.01 -0.15 -0.04 0.88 -0.68 1whyA12 GLN 132 H -0.13 0.36 0.21 -0.55 8.47 8.36 1whyA12 GLN 132 HA 0.02 0.21 0.84 -0.75 4.36 4.68 1whyA12 GLN 132 HB2 -0.02 0.02 -0.04 -0.04 2.15 2.06 1whyA12 GLN 132 HB3 -0.04 -0.16 0.14 -0.04 2.02 1.91 1whyA12 GLN 132 HG2 -0.00 -0.02 -0.10 -0.04 2.40 2.24 1whyA12 GLN 132 HG3 0.03 0.15 -0.19 -0.04 2.39 2.34 1whyA12 GLN 132 HE21 0.02 0.05 -0.06 -0.04 6.97 6.94 1whyA12 GLN 132 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.58 1whyA12 TYR 133 H 0.16 0.28 0.08 -0.55 8.29 8.27 1whyA12 TYR 133 HA 0.05 0.29 0.98 -0.75 4.56 5.12 1whyA12 TYR 133 HB2 0.07 0.13 0.17 -0.04 3.06 3.40 1whyA12 TYR 133 HB3 0.07 -0.15 0.02 -0.04 2.98 2.88 1whyA12 TYR 133 HD2 0.11 0.06 -0.15 -0.04 7.15 7.13 1whyA12 TYR 133 HE2 0.24 0.06 -0.19 -0.04 6.85 6.93 1whyA12 GLU 134 H 0.20 0.50 0.27 -0.55 8.60 9.02 1whyA12 GLU 134 HA 0.07 0.06 0.38 -0.75 4.29 4.04 1whyA12 GLU 134 HB2 0.11 -0.07 0.20 -0.04 2.09 2.28 1whyA12 GLU 134 HB3 0.07 0.00 0.04 -0.04 1.99 2.05 1whyA12 GLU 134 HG2 0.06 0.05 0.01 -0.04 2.34 2.41 1whyA12 GLU 134 HG3 0.07 -0.02 0.05 -0.04 2.34 2.39 1whyA12 SER 135 H 0.15 0.04 -0.19 -0.55 8.46 7.91 1whyA12 SER 135 HA 0.05 0.29 0.92 -0.75 4.49 4.99 1whyA12 SER 135 HB2 0.05 0.08 -0.05 -0.04 3.95 4.00 1whyA12 SER 135 HB3 0.03 -0.18 -0.01 -0.04 3.93 3.73 1whyA12 LEU 136 H 0.03 0.18 0.16 -0.55 8.37 8.19 1whyA12 LEU 136 HA 0.05 0.15 0.55 -0.75 4.35 4.34 1whyA12 LEU 136 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 1whyA12 LEU 136 HB3 -0.00 0.00 0.08 -0.04 1.64 1.68 1whyA12 LEU 136 HG -0.02 -0.12 -0.09 -0.04 1.64 1.37 1whyA12 LEU 136 HD13 -0.04 0.03 0.04 -0.04 0.93 0.91 1whyA12 LEU 136 HD23 -0.05 0.01 -0.25 -0.04 0.89 0.56 1whyA12 ASP 137 H 0.00 0.07 0.03 -0.55 8.40 7.96 1whyA12 ASP 137 HA -0.01 0.13 0.35 -0.75 4.63 4.36 1whyA12 ASP 137 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.70 1whyA12 ASP 137 HB3 -0.01 0.10 0.03 -0.04 2.70 2.78 1whyA12 ALA 138 H -0.03 0.03 -0.24 -0.55 8.40 7.61 1whyA12 ALA 138 HA -0.11 0.12 0.27 -0.75 4.34 3.86 1whyA12 ALA 138 HB3 -0.10 0.03 -0.05 -0.04 1.41 1.26 1whyA12 ALA 139 H -0.12 0.12 -0.63 -0.55 8.40 7.22 1whyA12 ALA 139 HA -0.46 0.03 0.32 -0.75 4.34 3.48 1whyA12 ALA 139 HB3 0.17 0.09 0.05 -0.04 1.41 1.68 1whyA12 GLN 140 H 0.03 0.50 -0.10 -0.55 8.47 8.35 1whyA12 GLN 140 HA 0.32 -0.00 0.31 -0.75 4.36 4.24 1whyA12 GLN 140 HB2 0.03 0.14 0.13 -0.04 2.15 2.41 1whyA12 GLN 140 HB3 0.13 -0.02 0.01 -0.04 2.02 2.10 1whyA12 GLN 140 HG2 0.22 -0.05 0.01 -0.04 2.40 2.54 1whyA12 GLN 140 HG3 0.05 0.13 -0.03 -0.04 2.39 2.51 1whyA12 GLN 140 HE21 0.02 0.04 0.01 -0.04 6.97 6.99 1whyA12 GLN 140 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1whyA12 ALA 141 H -0.13 0.35 -0.52 -0.55 8.40 7.55 1whyA12 ALA 141 HA -0.16 0.02 0.42 -0.75 4.34 3.87 1whyA12 ALA 141 HB3 -0.21 0.06 0.08 -0.04 1.41 1.30 1whyA12 ALA 142 H -0.54 0.47 0.06 -0.55 8.40 7.84 1whyA12 ALA 142 HA -1.43 -0.01 0.37 -0.75 4.34 2.51 1whyA12 ALA 142 HB3 -0.15 0.02 0.06 -0.04 1.41 1.29 1whyA12 CYS 143 H -0.16 0.67 -0.35 -0.55 8.50 8.12 1whyA12 CYS 143 HA -0.03 -0.04 0.25 -0.75 4.58 4.01 1whyA12 CYS 143 HB2 -0.07 0.14 -0.06 -0.04 2.97 2.95 1whyA12 CYS 143 HB3 -0.32 0.08 0.05 -0.04 2.97 2.75 1whyA12 ALA 144 H -0.17 0.44 -0.15 -0.55 8.40 7.97 1whyA12 ALA 144 HA -0.10 0.07 0.54 -0.75 4.34 4.09 1whyA12 ALA 144 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 1whyA12 LYS 145 H -0.19 0.57 0.07 -0.55 8.42 8.31 1whyA12 LYS 145 HA -0.02 -0.00 0.30 -0.75 4.32 3.85 1whyA12 LYS 145 HB2 -0.53 0.04 0.08 -0.04 1.87 1.42 1whyA12 LYS 145 HB3 0.14 -0.03 -0.08 -0.04 1.79 1.78 1whyA12 LYS 145 HG2 0.21 -0.06 -0.05 -0.04 1.46 1.52 1whyA12 LYS 145 HG3 0.05 -0.01 0.02 -0.04 1.46 1.47 1whyA12 LYS 145 HD2 -0.14 0.04 0.15 -0.04 1.69 1.69 1whyA12 LYS 145 HD3 -0.27 -0.14 -0.09 -0.04 1.68 1.13 1whyA12 LYS 145 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 1whyA12 LYS 145 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1whyA12 MET 146 H -0.17 0.46 -0.15 -0.55 8.47 8.06 1whyA12 MET 146 HA 0.19 -0.06 0.27 -0.75 4.52 4.17 1whyA12 MET 146 HB2 -0.08 0.17 0.03 -0.04 2.15 2.23 1whyA12 MET 146 HB3 -0.13 -0.16 -0.08 -0.04 2.03 1.62 1whyA12 MET 146 HG2 -0.39 0.07 0.08 -0.04 2.63 2.35 1whyA12 MET 146 HG3 -1.64 -0.10 -0.07 -0.04 2.56 0.71 1whyA12 MET 146 HE3 -0.81 -0.03 -0.04 -0.04 2.10 1.18 1whyA12 ARG 147 H -0.02 0.29 -0.38 -0.55 8.46 7.80 1whyA12 ARG 147 HA 0.06 -0.31 0.41 -0.75 4.34 3.75 1whyA12 ARG 147 HB2 -0.03 0.24 0.36 -0.04 1.90 2.42 1whyA12 ARG 147 HB3 -0.01 0.14 0.27 -0.04 1.80 2.16 1whyA12 ARG 147 HG2 0.04 -0.19 0.19 -0.04 1.67 1.67 1whyA12 ARG 147 HG3 -0.02 -0.02 0.14 -0.04 1.67 1.74 1whyA12 ARG 147 HD2 -0.00 -0.05 0.03 -0.04 3.22 3.15 1whyA12 ARG 147 HD3 0.02 0.10 -0.32 -0.04 3.22 2.97 1whyA12 GLY 148 H 0.09 0.22 0.35 -0.55 8.43 8.55 1whyA12 GLY 148 HA2 0.07 -0.04 0.41 -0.51 4.01 3.93 1whyA12 GLY 148 HA3 0.04 0.07 0.75 -0.51 4.01 4.36 1whyA12 PHE 149 H 0.20 -0.07 0.32 -0.55 8.34 8.24 1whyA12 PHE 149 HA -0.00 0.25 0.66 -0.75 4.62 4.77 1whyA12 PHE 149 HB2 -0.00 0.12 0.20 -0.04 3.15 3.43 1whyA12 PHE 149 HB3 0.01 -0.18 0.14 -0.04 3.06 2.99 1whyA12 PHE 149 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 1whyA12 PHE 149 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 1whyA12 PHE 149 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 1whyA12 PRO 150 HA -0.05 0.17 0.33 -0.51 4.44 4.39 1whyA12 PRO 150 HB2 -0.12 -0.01 0.00 -0.04 2.28 2.11 1whyA12 PRO 150 HB3 -0.14 0.03 0.08 -0.04 2.02 1.94 1whyA12 PRO 150 HG2 -0.51 -0.04 -0.04 -0.04 2.03 1.39 1whyA12 PRO 150 HG3 -0.39 0.02 0.05 -0.04 2.03 1.66 1whyA12 PRO 150 HD2 -2.00 0.01 0.22 -0.04 3.68 1.86 1whyA12 PRO 150 HD3 -0.49 0.28 0.25 -0.04 3.65 3.65 1whyA12 LEU 151 H 0.33 -0.14 -0.92 -0.55 8.37 7.09 1whyA12 LEU 151 HA 0.21 -0.08 0.24 -0.75 4.35 3.98 1whyA12 LEU 151 HB2 0.35 -0.06 0.02 -0.04 1.64 1.91 1whyA12 LEU 151 HB3 0.14 0.09 -0.12 -0.04 1.64 1.71 1whyA12 LEU 151 HG 0.07 -0.02 -0.04 -0.04 1.64 1.61 1whyA12 LEU 151 HD13 0.11 -0.03 0.03 -0.04 0.93 1.00 1whyA12 LEU 151 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1whyA12 GLY 152 H 0.08 -0.03 0.12 -0.55 8.43 8.05 1whyA12 GLY 152 HA2 0.03 -0.08 0.38 -0.51 4.01 3.84 1whyA12 GLY 152 HA3 0.04 -0.06 0.45 -0.51 4.01 3.93 1whyA12 GLY 153 H 0.03 0.01 0.34 -0.55 8.43 8.26 1whyA12 GLY 153 HA2 0.01 0.23 0.94 -0.51 4.01 4.67 1whyA12 GLY 153 HA3 0.01 -0.12 0.41 -0.51 4.01 3.80 1whyA12 PRO 154 HA -0.00 0.18 0.38 -0.51 4.44 4.48 1whyA12 PRO 154 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1whyA12 PRO 154 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1whyA12 PRO 154 HG2 0.00 0.01 0.01 -0.04 2.03 2.00 1whyA12 PRO 154 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1whyA12 PRO 154 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1whyA12 PRO 154 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1whyA12 ASP 155 H 0.01 -0.12 -0.69 -0.55 8.40 7.06 1whyA12 ASP 155 HA 0.01 0.21 0.82 -0.75 4.63 4.92 1whyA12 ASP 155 HB2 0.01 -0.02 -0.03 -0.04 2.71 2.63 1whyA12 ASP 155 HB3 0.02 -0.08 0.05 -0.04 2.70 2.64 1whyA12 ARG 156 H 0.02 -0.11 -0.01 -0.55 8.46 7.81 1whyA12 ARG 156 HA 0.04 0.03 0.57 -0.75 4.34 4.22 1whyA12 ARG 156 HB2 0.03 -0.15 0.21 -0.04 1.90 1.95 1whyA12 ARG 156 HB3 0.04 0.04 -0.06 -0.04 1.80 1.79 1whyA12 ARG 156 HG2 0.03 0.05 -0.01 -0.04 1.67 1.70 1whyA12 ARG 156 HG3 0.02 -0.08 0.03 -0.04 1.67 1.60 1whyA12 ARG 156 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1whyA12 ARG 156 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 1whyA12 ARG 157 H 0.05 0.13 0.22 -0.55 8.46 8.31 1whyA12 ARG 157 HA 0.08 0.51 0.96 -0.75 4.34 5.13 1whyA12 ARG 157 HB2 0.05 -0.08 0.01 -0.04 1.90 1.84 1whyA12 ARG 157 HB3 0.06 -0.07 -0.02 -0.04 1.80 1.73 1whyA12 ARG 157 HG2 0.03 0.11 -0.30 -0.04 1.67 1.46 1whyA12 ARG 157 HG3 0.03 -0.02 -0.75 -0.04 1.67 0.88 1whyA12 ARG 157 HD2 0.03 -0.07 -0.07 -0.04 3.22 3.06 1whyA12 ARG 157 HD3 0.02 0.00 -0.10 -0.04 3.22 3.09 1whyA12 LEU 158 H 0.15 0.24 0.28 -0.55 8.37 8.49 1whyA12 LEU 158 HA 0.07 0.14 0.53 -0.75 4.35 4.33 1whyA12 LEU 158 HB2 0.15 -0.05 0.18 -0.04 1.64 1.88 1whyA12 LEU 158 HB3 0.07 0.02 -0.02 -0.04 1.64 1.67 1whyA12 LEU 158 HG 0.15 0.02 0.07 -0.04 1.64 1.83 1whyA12 LEU 158 HD13 -0.11 -0.00 -0.00 -0.04 0.93 0.77 1whyA12 LEU 158 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1whyA12 ARG 159 H 0.08 0.18 0.10 -0.55 8.46 8.26 1whyA12 ARG 159 HA 0.14 0.19 0.96 -0.75 4.34 4.87 1whyA12 ARG 159 HB2 0.18 0.06 0.03 -0.04 1.90 2.13 1whyA12 ARG 159 HB3 0.44 -0.10 0.16 -0.04 1.80 2.26 1whyA12 ARG 159 HG2 0.13 0.07 0.02 -0.04 1.67 1.84 1whyA12 ARG 159 HG3 0.15 -0.01 -0.02 -0.04 1.67 1.76 1whyA12 ARG 159 HD2 0.38 -0.08 -0.20 -0.04 3.22 3.28 1whyA12 ARG 159 HD3 0.18 0.09 -0.33 -0.04 3.22 3.12 1whyA12 VAL 160 H 0.12 0.21 0.13 -0.55 8.24 8.16 1whyA12 VAL 160 HA 0.25 0.33 1.03 -0.75 4.13 4.99 1whyA12 VAL 160 HB 0.04 0.15 0.21 -0.04 2.12 2.48 1whyA12 VAL 160 HG13 0.10 -0.01 -0.03 -0.04 0.97 0.99 1whyA12 VAL 160 HG23 0.15 -0.01 -0.25 -0.04 0.95 0.79 1whyA12 ASP 161 H 0.37 0.44 0.21 -0.55 8.40 8.86 1whyA12 ASP 161 HA -0.02 0.13 0.82 -0.75 4.63 4.81 1whyA12 ASP 161 HB2 0.06 0.02 -0.24 -0.04 2.71 2.51 1whyA12 ASP 161 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.60 1whyA12 PHE 162 H -0.07 0.16 0.10 -0.55 8.34 7.98 1whyA12 PHE 162 HA 0.10 0.05 0.44 -0.75 4.62 4.46 1whyA12 PHE 162 HB2 0.04 -0.01 0.07 -0.04 3.15 3.21 1whyA12 PHE 162 HB3 0.04 0.15 -0.10 -0.04 3.06 3.11 1whyA12 PHE 162 HD2 0.05 0.12 0.03 -0.04 7.28 7.43 1whyA12 PHE 162 HE2 0.02 0.03 -0.07 -0.04 7.38 7.31 1whyA12 PHE 162 HZ -0.00 -0.02 0.03 -0.04 7.32 7.29 1whyA12 ALA 163 H 0.30 0.26 0.23 -0.55 8.40 8.64 1whyA12 ALA 163 HA 0.12 0.14 0.69 -0.75 4.34 4.53 1whyA12 ALA 163 HB3 0.28 -0.03 0.06 -0.04 1.41 1.68 1whyA12 LYS 164 H 0.08 0.34 -0.17 -0.55 8.42 8.11 1whyA12 LYS 164 HA 0.01 0.03 0.24 -0.75 4.32 3.84 1whyA12 LYS 164 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.87 1whyA12 LYS 164 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1whyA12 LYS 164 HG2 -0.01 -0.15 -0.55 -0.04 1.46 0.71 1whyA12 LYS 164 HG3 -0.01 0.23 -0.14 -0.04 1.46 1.50 1whyA12 LYS 164 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 1whyA12 LYS 164 HD3 -0.03 -0.07 -0.18 -0.04 1.68 1.37 1whyA12 LYS 164 HE2 0.01 -0.08 0.00 -0.04 2.99 2.88 1whyA12 LYS 164 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1whyA12 SER 165 H -0.02 0.13 0.07 -0.55 8.46 8.09 1whyA12 SER 165 HA -0.03 0.16 0.78 -0.75 4.49 4.65 1whyA12 SER 165 HB2 -0.02 -0.02 0.07 -0.04 3.95 3.94 1whyA12 SER 165 HB3 -0.02 0.00 0.22 -0.04 3.93 4.09 1whyA12 GLY 166 H -0.02 0.28 -0.17 -0.55 8.43 7.97 1whyA12 GLY 166 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1whyA12 GLY 166 HA3 -0.02 0.11 0.64 -0.51 4.01 4.24 1whyA12 PRO 167 HA -0.03 0.12 0.36 -0.51 4.44 4.37 1whyA12 PRO 167 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.16 1whyA12 PRO 167 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 1whyA12 PRO 167 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.02 1whyA12 PRO 167 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1whyA12 PRO 167 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1whyA12 PRO 167 HD3 -0.03 0.14 0.14 -0.04 3.65 3.85 1whyA12 SER 168 H -0.02 0.03 -0.10 -0.55 8.46 7.82 1whyA12 SER 168 HA -0.02 -0.02 0.29 -0.75 4.49 3.99 1whyA12 SER 168 HB2 -0.01 0.06 -0.01 -0.04 3.95 3.94 1whyA12 SER 168 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 1whyA12 SER 169 H -0.01 0.07 0.07 -0.55 8.46 8.04 1whyA12 SER 169 HA -0.01 0.29 0.81 -0.75 4.49 4.83 1whyA12 SER 169 HB2 -0.01 0.00 0.22 -0.04 3.95 4.12 1whyA12 SER 169 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04 1whyA12 GLY 170 H -0.01 0.20 -0.57 -0.55 8.43 7.50 1whyA12 GLY 170 HA2 -0.01 0.25 0.73 -0.51 4.01 4.48 1whyA12 GLY 170 HA3 -0.01 0.01 0.09 -0.51 4.01 3.59