============================================================================= 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 20 1.000 4.905 -13.301 -2.487 -99.200 -91.000 TRP 26 1.040 12.000 -7.058 2.240 -99.200 -91.000 TRP6 26 1.020 10.971 -8.012 4.119 -99.200 -91.000 PHE 28 1.000 9.576 -6.565 9.115 -99.200 -91.000 TYR 35 0.840 4.240 -2.973 2.992 -99.200 -91.000 PHE 45 1.000 -0.791 -5.333 0.297 -99.200 -91.000 TYR 50 0.840 -6.721 -4.318 8.993 -99.200 -91.000 HIS 51 0.900 -12.541 0.146 3.493 -99.200 -91.000 HIS 54 0.900 -10.364 -3.963 12.379 -99.200 -91.000 TYR 57 0.840 -4.390 0.257 8.856 -99.200 -91.000 HIS 59 0.900 -11.640 6.094 5.055 -99.200 -91.000 PHE 69 1.000 5.956 9.693 4.209 -99.200 -91.000 TRP 105 1.040 -6.834 -8.865 -9.936 -99.200 -91.000 TRP6 105 1.020 -9.107 -8.406 -9.562 -99.200 -91.000 TYR 113 0.840 2.747 -0.791 -7.819 -99.200 -91.000 TYR 117 0.840 5.799 3.376 -6.682 -99.200 -91.000 TYR 120 0.840 13.083 0.558 -12.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpdA12 ALA 96 HA -0.02 -0.02 0.17 -0.75 4.34 3.72 2jpdA12 ALA 96 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 2jpdA12 LYS 97 H -0.01 0.14 -0.00 -0.55 8.42 7.99 2jpdA12 LYS 97 HA -0.02 0.14 0.67 -0.75 4.32 4.36 2jpdA12 LYS 97 HB2 -0.00 -0.01 0.18 -0.04 1.87 2.00 2jpdA12 LYS 97 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 2jpdA12 LYS 97 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.32 2jpdA12 LYS 97 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 2jpdA12 LYS 97 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 2jpdA12 LYS 97 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.57 2jpdA12 LYS 97 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jpdA12 LYS 97 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2jpdA12 SER 98 H -0.01 0.33 -0.05 -0.55 8.46 8.18 2jpdA12 SER 98 HA -0.00 0.15 0.88 -0.75 4.49 4.76 2jpdA12 SER 98 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2jpdA12 SER 98 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.84 2jpdA12 ASN 99 H 0.01 0.23 -0.20 -0.55 8.53 8.02 2jpdA12 ASN 99 HA 0.02 -0.04 0.33 -0.75 4.76 4.31 2jpdA12 ASN 99 HB2 0.01 -0.08 0.02 -0.04 2.88 2.78 2jpdA12 ASN 99 HB3 0.00 0.10 -0.12 -0.04 2.79 2.73 2jpdA12 ASN 99 HD21 0.03 -0.15 0.08 -0.04 7.03 6.95 2jpdA12 ASN 99 HD22 0.03 0.13 0.19 -0.04 7.74 8.05 2jpdA12 SER 100 H 0.02 -0.01 -0.07 -0.55 8.46 7.86 2jpdA12 SER 100 HA 0.04 0.34 0.80 -0.75 4.49 4.92 2jpdA12 SER 100 HB2 0.02 -0.08 -0.21 -0.04 3.95 3.64 2jpdA12 SER 100 HB3 0.03 0.02 -0.37 -0.04 3.93 3.56 2jpdA12 ILE 101 H 0.11 0.63 0.33 -0.55 8.25 8.77 2jpdA12 ILE 101 HA 0.07 0.45 0.83 -0.75 4.18 4.78 2jpdA12 ILE 101 HB 0.18 -0.11 0.11 -0.04 1.89 2.03 2jpdA12 ILE 101 HG12 0.05 0.05 -0.06 -0.04 1.49 1.49 2jpdA12 ILE 101 HG13 0.08 0.13 0.00 -0.04 1.21 1.38 2jpdA12 ILE 101 HG23 0.11 -0.02 -0.28 -0.04 0.93 0.70 2jpdA12 ILE 101 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.60 2jpdA12 ILE 102 H 0.06 0.49 0.26 -0.55 8.25 8.50 2jpdA12 ILE 102 HA 0.04 0.35 1.16 -0.75 4.18 4.97 2jpdA12 ILE 102 HB 0.04 -0.07 0.06 -0.04 1.89 1.88 2jpdA12 ILE 102 HG12 0.05 0.19 -0.12 -0.04 1.49 1.57 2jpdA12 ILE 102 HG13 0.04 -0.02 -0.11 -0.04 1.21 1.09 2jpdA12 ILE 102 HG23 0.04 -0.00 -0.22 -0.04 0.93 0.71 2jpdA12 ILE 102 HD13 0.02 -0.01 -0.33 -0.04 0.88 0.52 2jpdA12 VAL 103 H -0.01 0.86 0.39 -0.55 8.24 8.93 2jpdA12 VAL 103 HA -0.18 0.33 0.89 -0.75 4.13 4.40 2jpdA12 VAL 103 HB -0.25 -0.06 -0.14 -0.04 2.12 1.63 2jpdA12 VAL 103 HG13 -0.14 0.05 -0.07 -0.04 0.97 0.76 2jpdA12 VAL 103 HG23 0.07 0.03 -0.19 -0.04 0.95 0.83 2jpdA12 SER 104 H -0.15 0.45 0.29 -0.55 8.46 8.50 2jpdA12 SER 104 HA 0.08 0.00 0.96 -0.75 4.49 4.79 2jpdA12 SER 104 HB2 -0.06 -0.04 0.24 -0.04 3.95 4.05 2jpdA12 SER 104 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 2jpdA12 PRO 105 HA -0.45 0.10 0.22 -0.51 4.44 3.80 2jpdA12 PRO 105 HB2 -0.16 0.08 0.01 -0.04 2.28 2.18 2jpdA12 PRO 105 HB3 -0.11 0.05 0.11 -0.04 2.02 2.02 2jpdA12 PRO 105 HG2 -0.02 0.05 0.10 -0.04 2.03 2.11 2jpdA12 PRO 105 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 2jpdA12 PRO 105 HD2 0.04 0.15 0.31 -0.04 3.68 4.14 2jpdA12 PRO 105 HD3 0.10 -0.03 0.37 -0.04 3.65 4.05 2jpdA12 ARG 106 H -0.02 0.10 -0.37 -0.55 8.46 7.61 2jpdA12 ARG 106 HA -0.07 0.12 0.31 -0.75 4.34 3.96 2jpdA12 ARG 106 HB2 -0.03 0.00 0.02 -0.04 1.90 1.85 2jpdA12 ARG 106 HB3 -0.04 0.03 0.06 -0.04 1.80 1.81 2jpdA12 ARG 106 HG2 -0.03 0.04 0.02 -0.04 1.67 1.66 2jpdA12 ARG 106 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 2jpdA12 ARG 106 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2jpdA12 ARG 106 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 2jpdA12 GLN 107 H -0.00 0.33 -0.34 -0.55 8.47 7.91 2jpdA12 GLN 107 HA -0.03 0.20 0.63 -0.75 4.36 4.40 2jpdA12 GLN 107 HB2 0.01 -0.10 0.16 -0.04 2.15 2.18 2jpdA12 GLN 107 HB3 -0.05 -0.01 0.02 -0.04 2.02 1.94 2jpdA12 GLN 107 HG2 -0.02 0.40 0.10 -0.04 2.40 2.84 2jpdA12 GLN 107 HG3 -0.07 -0.06 -0.03 -0.04 2.39 2.19 2jpdA12 GLN 107 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.93 2jpdA12 GLN 107 HE22 -0.14 -0.05 0.08 -0.04 7.69 7.54 2jpdA12 ARG 108 H -0.05 0.35 -0.62 -0.55 8.46 7.59 2jpdA12 ARG 108 HA 0.20 -0.01 0.63 -0.75 4.34 4.41 2jpdA12 ARG 108 HB2 -0.56 0.01 0.10 -0.04 1.90 1.41 2jpdA12 ARG 108 HB3 -0.18 0.08 0.13 -0.04 1.80 1.79 2jpdA12 ARG 108 HG2 0.02 -0.00 -0.18 -0.04 1.67 1.46 2jpdA12 ARG 108 HG3 0.26 -0.03 0.00 -0.04 1.67 1.86 2jpdA12 ARG 108 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.14 2jpdA12 ARG 108 HD3 -0.66 -0.02 0.01 -0.04 3.22 2.52 2jpdA12 GLY 109 H 0.07 0.16 0.14 -0.55 8.43 8.26 2jpdA12 GLY 109 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 2jpdA12 GLY 109 HA3 0.01 0.26 0.79 -0.51 4.01 4.57 2jpdA12 ASN 110 H 0.01 0.38 -0.07 -0.55 8.53 8.31 2jpdA12 ASN 110 HA 0.00 0.14 0.60 -0.75 4.76 4.75 2jpdA12 ASN 110 HB2 0.01 0.16 0.14 -0.04 2.88 3.16 2jpdA12 ASN 110 HB3 -0.07 -0.07 0.18 -0.04 2.79 2.78 2jpdA12 ASN 110 HD21 -0.11 0.07 0.00 -0.04 7.03 6.95 2jpdA12 ASN 110 HD22 -0.45 -0.04 -0.04 -0.04 7.74 7.17 2jpdA12 PRO 111 HA -0.03 0.15 0.21 -0.51 4.44 4.26 2jpdA12 PRO 111 HB2 0.17 -0.01 -0.01 -0.04 2.28 2.39 2jpdA12 PRO 111 HB3 0.10 0.11 0.12 -0.04 2.02 2.31 2jpdA12 PRO 111 HG2 0.02 -0.11 0.11 -0.04 2.03 2.02 2jpdA12 PRO 111 HG3 0.09 0.08 0.10 -0.04 2.03 2.26 2jpdA12 PRO 111 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 2jpdA12 PRO 111 HD3 0.03 0.27 0.26 -0.04 3.65 4.17 2jpdA12 VAL 112 H -0.30 0.10 -0.35 -0.55 8.24 7.14 2jpdA12 VAL 112 HA -1.53 0.07 0.22 -0.75 4.13 2.14 2jpdA12 VAL 112 HB -0.38 -0.09 0.09 -0.04 2.12 1.70 2jpdA12 VAL 112 HG13 -0.69 0.02 -0.06 -0.04 0.97 0.20 2jpdA12 VAL 112 HG23 -0.43 0.04 -0.04 -0.04 0.95 0.48 2jpdA12 LEU 113 H -0.44 0.27 -0.13 -0.55 8.37 7.52 2jpdA12 LEU 113 HA -0.84 0.06 0.36 -0.75 4.35 3.18 2jpdA12 LEU 113 HB2 -0.17 0.03 0.09 -0.04 1.64 1.55 2jpdA12 LEU 113 HB3 -0.44 0.06 0.02 -0.04 1.64 1.24 2jpdA12 LEU 113 HG -0.27 0.02 -0.04 -0.04 1.64 1.31 2jpdA12 LEU 113 HD13 -1.23 -0.00 -0.09 -0.04 0.93 -0.43 2jpdA12 LEU 113 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.76 2jpdA12 LYS 114 H -0.31 0.20 -0.50 -0.55 8.42 7.26 2jpdA12 LYS 114 HA 0.05 0.05 0.38 -0.75 4.32 4.05 2jpdA12 LYS 114 HB2 0.01 0.12 0.04 -0.04 1.87 1.99 2jpdA12 LYS 114 HB3 0.07 -0.02 0.03 -0.04 1.79 1.82 2jpdA12 LYS 114 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.33 2jpdA12 LYS 114 HG3 -0.07 -0.01 -0.23 -0.04 1.46 1.11 2jpdA12 LYS 114 HD2 0.07 -0.04 -0.02 -0.04 1.69 1.66 2jpdA12 LYS 114 HD3 0.05 0.00 -0.04 -0.04 1.68 1.66 2jpdA12 LYS 114 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.84 2jpdA12 LYS 114 HE3 0.01 -0.10 -0.23 -0.04 2.99 2.63 2jpdA12 PHE 115 H -0.72 0.28 -0.25 -0.55 8.34 7.10 2jpdA12 PHE 115 HA 0.04 0.30 0.99 -0.75 4.62 5.18 2jpdA12 PHE 115 HB2 0.00 -0.05 0.11 -0.04 3.15 3.17 2jpdA12 PHE 115 HB3 0.01 -0.00 -0.05 -0.04 3.06 2.98 2jpdA12 PHE 115 HD2 -0.02 0.00 -0.16 -0.04 7.28 7.05 2jpdA12 PHE 115 HE2 -0.04 -0.06 -0.15 -0.04 7.38 7.08 2jpdA12 PHE 115 HZ -0.04 -0.35 -0.70 -0.04 7.32 6.18 2jpdA12 VAL 116 H -0.36 0.24 -0.04 -0.55 8.24 7.54 2jpdA12 VAL 116 HA -0.03 -0.06 0.63 -0.75 4.13 3.91 2jpdA12 VAL 116 HB -0.80 0.01 0.10 -0.04 2.12 1.39 2jpdA12 VAL 116 HG13 -0.42 -0.02 -0.14 -0.04 0.97 0.34 2jpdA12 VAL 116 HG23 -0.45 0.04 -0.06 -0.04 0.95 0.44 2jpdA12 ARG 117 H 0.09 -0.14 0.24 -0.55 8.46 8.11 2jpdA12 ARG 117 HA 0.27 0.21 0.65 -0.75 4.34 4.71 2jpdA12 ARG 117 HB2 0.10 -0.03 0.05 -0.04 1.90 1.98 2jpdA12 ARG 117 HB3 0.16 0.11 -0.12 -0.04 1.80 1.91 2jpdA12 ARG 117 HG2 0.11 -0.05 -0.10 -0.04 1.67 1.59 2jpdA12 ARG 117 HG3 0.14 0.33 -0.36 -0.04 1.67 1.74 2jpdA12 ARG 117 HD2 0.10 -0.13 0.00 -0.04 3.22 3.14 2jpdA12 ARG 117 HD3 0.08 -0.03 -0.12 -0.04 3.22 3.11 2jpdA12 ASN 118 H 0.09 -0.13 0.19 -0.55 8.53 8.13 2jpdA12 ASN 118 HA 0.06 0.22 0.73 -0.75 4.76 5.02 2jpdA12 ASN 118 HB2 0.05 -0.07 0.10 -0.04 2.88 2.92 2jpdA12 ASN 118 HB3 0.05 0.06 0.04 -0.04 2.79 2.90 2jpdA12 ASN 118 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 2jpdA12 ASN 118 HD22 0.05 -0.00 0.00 -0.04 7.74 7.75 2jpdA12 VAL 119 H 0.11 -0.09 0.03 -0.55 8.24 7.73 2jpdA12 VAL 119 HA 0.07 0.32 0.93 -0.75 4.13 4.68 2jpdA12 VAL 119 HB 0.06 -0.18 0.07 -0.04 2.12 2.03 2jpdA12 VAL 119 HG13 0.07 0.05 -0.09 -0.04 0.97 0.97 2jpdA12 VAL 119 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 2jpdA12 PRO 120 HA -0.00 0.05 0.50 -0.51 4.44 4.48 2jpdA12 PRO 120 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.13 2jpdA12 PRO 120 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 2jpdA12 PRO 120 HG2 0.03 0.12 0.10 -0.04 2.03 2.24 2jpdA12 PRO 120 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2jpdA12 PRO 120 HD2 0.05 0.10 0.28 -0.04 3.68 4.07 2jpdA12 PRO 120 HD3 0.03 0.18 0.16 -0.04 3.65 3.99 2jpdA12 TRP 121 H -0.28 0.29 0.25 -0.55 7.97 7.68 2jpdA12 TRP 121 HA -0.08 0.18 0.83 -0.75 4.62 4.80 2jpdA12 TRP 121 HB2 -0.14 0.00 0.04 -0.04 3.23 3.09 2jpdA12 TRP 121 HB3 -0.08 0.00 -0.18 -0.04 3.23 2.93 2jpdA12 TRP 121 HD1 -0.06 0.43 -0.03 -0.04 7.22 7.52 2jpdA12 TRP 121 HE1 -0.05 0.30 -0.10 -0.04 10.20 10.31 2jpdA12 TRP 121 HE3 -0.54 0.00 -0.26 -0.04 7.59 6.75 2jpdA12 TRP 121 HZ2 -0.04 0.21 0.06 -0.04 7.44 7.63 2jpdA12 TRP 121 HZ3 -0.71 -0.07 -0.11 -0.04 7.13 6.19 2jpdA12 TRP 121 HH2 0.05 -0.04 -0.05 -0.04 7.19 7.11 2jpdA12 GLU 122 H 0.05 0.78 0.36 -0.55 8.60 9.25 2jpdA12 GLU 122 HA -0.46 0.09 0.54 -0.75 4.29 3.70 2jpdA12 GLU 122 HB2 -0.10 0.01 0.08 -0.04 2.09 2.04 2jpdA12 GLU 122 HB3 -0.20 0.12 -0.13 -0.04 1.99 1.74 2jpdA12 GLU 122 HG2 -0.04 -0.03 -0.28 -0.04 2.34 1.95 2jpdA12 GLU 122 HG3 -0.02 -0.02 -0.35 -0.04 2.34 1.92 2jpdA12 PHE 123 H -0.00 0.18 0.17 -0.55 8.34 8.13 2jpdA12 PHE 123 HA 0.06 0.39 0.91 -0.75 4.62 5.24 2jpdA12 PHE 123 HB2 0.01 0.02 0.15 -0.04 3.15 3.30 2jpdA12 PHE 123 HB3 0.03 -0.07 0.05 -0.04 3.06 3.03 2jpdA12 PHE 123 HD2 0.03 0.01 -0.35 -0.04 7.28 6.92 2jpdA12 PHE 123 HE2 0.12 0.03 -0.14 -0.04 7.38 7.34 2jpdA12 PHE 123 HZ 0.37 -0.04 -0.06 -0.04 7.32 7.54 2jpdA12 GLY 124 H 0.14 0.40 0.27 -0.55 8.43 8.69 2jpdA12 GLY 124 HA2 0.07 0.14 0.54 -0.51 4.01 4.25 2jpdA12 GLY 124 HA3 0.06 0.05 0.26 -0.51 4.01 3.88 2jpdA12 ASP 125 H 0.11 0.01 0.21 -0.55 8.40 8.19 2jpdA12 ASP 125 HA 0.05 -0.13 0.51 -0.75 4.63 4.31 2jpdA12 ASP 125 HB2 0.04 -0.07 0.07 -0.04 2.71 2.70 2jpdA12 ASP 125 HB3 0.03 0.12 0.11 -0.04 2.70 2.92 2jpdA12 VAL 126 H 0.03 0.06 0.05 -0.55 8.24 7.82 2jpdA12 VAL 126 HA 0.05 0.25 0.84 -0.75 4.13 4.51 2jpdA12 VAL 126 HB 0.06 -0.05 0.01 -0.04 2.12 2.09 2jpdA12 VAL 126 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.69 2jpdA12 VAL 126 HG23 -0.01 0.08 -0.28 -0.04 0.95 0.69 2jpdA12 ILE 127 H 0.10 0.11 0.10 -0.55 8.25 8.01 2jpdA12 ILE 127 HA 0.05 0.07 0.59 -0.75 4.18 4.14 2jpdA12 ILE 127 HB 0.22 0.03 0.07 -0.04 1.89 2.16 2jpdA12 ILE 127 HG12 0.08 0.03 0.01 -0.04 1.49 1.56 2jpdA12 ILE 127 HG13 0.06 -0.01 0.01 -0.04 1.21 1.23 2jpdA12 ILE 127 HG23 0.09 -0.00 -0.14 -0.04 0.93 0.83 2jpdA12 ILE 127 HD13 0.08 -0.01 0.04 -0.04 0.88 0.95 2jpdA12 PRO 128 HA -0.07 0.09 0.49 -0.51 4.44 4.44 2jpdA12 PRO 128 HB2 -0.15 -0.01 -0.10 -0.04 2.28 1.97 2jpdA12 PRO 128 HB3 -0.29 0.07 -0.03 -0.04 2.02 1.73 2jpdA12 PRO 128 HG2 -0.12 0.02 -0.32 -0.04 2.03 1.57 2jpdA12 PRO 128 HG3 -0.50 0.09 -0.09 -0.04 2.03 1.49 2jpdA12 PRO 128 HD2 0.07 -0.09 0.05 -0.04 3.68 3.67 2jpdA12 PRO 128 HD3 0.08 0.17 0.01 -0.04 3.65 3.87 2jpdA12 ASP 129 H -0.05 0.16 0.14 -0.55 8.40 8.10 2jpdA12 ASP 129 HA -0.14 0.13 0.77 -0.75 4.63 4.63 2jpdA12 ASP 129 HB2 0.09 0.01 0.40 -0.04 2.71 3.17 2jpdA12 ASP 129 HB3 -0.17 -0.01 0.11 -0.04 2.70 2.58 2jpdA12 TYR 130 H 0.06 0.57 0.23 -0.55 8.29 8.59 2jpdA12 TYR 130 HA -0.04 0.31 0.92 -0.75 4.56 4.99 2jpdA12 TYR 130 HB2 -0.07 -0.05 0.06 -0.04 3.06 2.96 2jpdA12 TYR 130 HB3 -0.09 0.07 -0.10 -0.04 2.98 2.81 2jpdA12 TYR 130 HD2 -0.08 0.02 -0.15 -0.04 7.15 6.90 2jpdA12 TYR 130 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.58 2jpdA12 VAL 131 H 0.01 0.60 0.17 -0.55 8.24 8.48 2jpdA12 VAL 131 HA -0.08 0.07 1.20 -0.75 4.13 4.56 2jpdA12 VAL 131 HB -0.08 -0.06 -0.00 -0.04 2.12 1.94 2jpdA12 VAL 131 HG13 0.05 0.06 0.06 -0.04 0.97 1.10 2jpdA12 VAL 131 HG23 0.03 0.01 -0.04 -0.04 0.95 0.90 2jpdA12 LEU 132 H 0.02 0.44 0.36 -0.55 8.37 8.64 2jpdA12 LEU 132 HA 0.06 0.18 0.82 -0.75 4.35 4.66 2jpdA12 LEU 132 HB2 0.13 0.01 -0.04 -0.04 1.64 1.70 2jpdA12 LEU 132 HB3 0.09 0.04 -0.02 -0.04 1.64 1.71 2jpdA12 LEU 132 HG 0.23 0.01 -0.17 -0.04 1.64 1.67 2jpdA12 LEU 132 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.60 2jpdA12 LEU 132 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.67 2jpdA12 GLY 133 H 0.07 0.56 0.37 -0.55 8.43 8.89 2jpdA12 GLY 133 HA2 0.07 0.26 0.88 -0.51 4.01 4.71 2jpdA12 GLY 133 HA3 0.07 0.00 0.30 -0.51 4.01 3.87 2jpdA12 GLN 134 H 0.08 0.20 0.18 -0.55 8.47 8.39 2jpdA12 GLN 134 HA 0.14 0.11 0.31 -0.75 4.36 4.16 2jpdA12 GLN 134 HB2 0.04 0.02 0.15 -0.04 2.15 2.32 2jpdA12 GLN 134 HB3 0.05 -0.03 0.14 -0.04 2.02 2.14 2jpdA12 GLN 134 HG2 -0.01 0.05 -0.12 -0.04 2.40 2.28 2jpdA12 GLN 134 HG3 0.00 0.01 0.08 -0.04 2.39 2.45 2jpdA12 GLN 134 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2jpdA12 GLN 134 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2jpdA12 SER 135 H 0.12 0.04 -0.13 -0.55 8.46 7.95 2jpdA12 SER 135 HA 0.20 0.29 0.99 -0.75 4.49 5.22 2jpdA12 SER 135 HB2 0.09 -0.06 0.23 -0.04 3.95 4.17 2jpdA12 SER 135 HB3 0.05 0.07 0.03 -0.04 3.93 4.04 2jpdA12 THR 136 H 0.22 0.26 -0.42 -0.55 8.28 7.79 2jpdA12 THR 136 HA 0.12 0.36 1.00 -0.75 4.39 5.12 2jpdA12 THR 136 HB 0.10 -0.13 0.09 -0.04 4.32 4.34 2jpdA12 THR 136 HG23 0.20 0.03 -0.19 -0.04 1.22 1.21 2jpdA12 CYS 137 H -0.03 0.78 0.39 -0.55 8.50 9.09 2jpdA12 CYS 137 HA -0.18 0.04 1.17 -0.75 4.58 4.86 2jpdA12 CYS 137 HB2 -0.45 -0.05 0.01 -0.04 2.97 2.43 2jpdA12 CYS 137 HB3 -1.22 0.05 -0.14 -0.04 2.97 1.62 2jpdA12 ALA 138 H -0.06 0.82 0.43 -0.55 8.40 9.05 2jpdA12 ALA 138 HA -0.05 0.23 1.12 -0.75 4.34 4.89 2jpdA12 ALA 138 HB3 -0.05 0.00 0.00 -0.04 1.41 1.32 2jpdA12 LEU 139 H -0.00 0.92 0.43 -0.55 8.37 9.17 2jpdA12 LEU 139 HA 0.09 0.02 1.05 -0.75 4.35 4.76 2jpdA12 LEU 139 HB2 -0.03 0.02 0.15 -0.04 1.64 1.74 2jpdA12 LEU 139 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2jpdA12 LEU 139 HG -0.08 0.02 -0.10 -0.04 1.64 1.44 2jpdA12 LEU 139 HD13 -0.06 0.03 -0.05 -0.04 0.93 0.80 2jpdA12 LEU 139 HD23 -0.06 0.00 -0.27 -0.04 0.89 0.52 2jpdA12 PHE 140 H 0.30 0.19 0.14 -0.55 8.34 8.42 2jpdA12 PHE 140 HA -0.00 0.37 1.17 -0.75 4.62 5.41 2jpdA12 PHE 140 HB2 0.07 0.02 -0.05 -0.04 3.15 3.16 2jpdA12 PHE 140 HB3 0.26 -0.02 0.14 -0.04 3.06 3.40 2jpdA12 PHE 140 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.11 2jpdA12 PHE 140 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.11 2jpdA12 PHE 140 HZ -0.05 -0.07 -0.14 -0.04 7.32 7.02 2jpdA12 LEU 141 H -0.38 0.94 0.26 -0.55 8.37 8.65 2jpdA12 LEU 141 HA -0.01 0.19 1.11 -0.75 4.35 4.88 2jpdA12 LEU 141 HB2 0.00 0.03 -0.21 -0.04 1.64 1.43 2jpdA12 LEU 141 HB3 -0.12 0.03 -0.01 -0.04 1.64 1.50 2jpdA12 LEU 141 HG 0.05 0.02 -0.09 -0.04 1.64 1.57 2jpdA12 LEU 141 HD13 -0.04 -0.03 -0.43 -0.04 0.93 0.39 2jpdA12 LEU 141 HD23 0.31 0.01 -0.04 -0.04 0.89 1.13 2jpdA12 SER 142 H -0.08 0.25 0.12 -0.55 8.46 8.21 2jpdA12 SER 142 HA -0.23 0.12 0.95 -0.75 4.49 4.57 2jpdA12 SER 142 HB2 0.06 -0.01 0.19 -0.04 3.95 4.15 2jpdA12 SER 142 HB3 0.03 -0.00 0.10 -0.04 3.93 4.01 2jpdA12 LEU 143 H -0.09 0.84 0.39 -0.55 8.37 8.96 2jpdA12 LEU 143 HA -0.00 0.10 0.25 -0.75 4.35 3.95 2jpdA12 LEU 143 HB2 -0.10 0.07 0.05 -0.04 1.64 1.61 2jpdA12 LEU 143 HB3 -0.04 -0.09 0.26 -0.04 1.64 1.73 2jpdA12 LEU 143 HG -0.00 0.00 0.07 -0.04 1.64 1.66 2jpdA12 LEU 143 HD13 -0.07 0.04 0.04 -0.04 0.93 0.89 2jpdA12 LEU 143 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.72 2jpdA12 ARG 144 H 0.04 0.13 -0.15 -0.55 8.46 7.92 2jpdA12 ARG 144 HA 0.04 0.09 0.40 -0.75 4.34 4.12 2jpdA12 ARG 144 HB2 0.04 -0.01 0.05 -0.04 1.90 1.95 2jpdA12 ARG 144 HB3 0.08 0.00 0.01 -0.04 1.80 1.85 2jpdA12 ARG 144 HG2 0.04 0.06 -0.05 -0.04 1.67 1.69 2jpdA12 ARG 144 HG3 0.02 0.02 -0.20 -0.04 1.67 1.47 2jpdA12 ARG 144 HD2 0.00 0.07 -0.02 -0.04 3.22 3.23 2jpdA12 ARG 144 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 2jpdA12 TYR 145 H 0.18 0.17 -0.38 -0.55 8.29 7.71 2jpdA12 TYR 145 HA 0.03 0.07 0.30 -0.75 4.56 4.21 2jpdA12 TYR 145 HB2 0.03 -0.07 0.14 -0.04 3.06 3.11 2jpdA12 TYR 145 HB3 0.06 0.09 0.13 -0.04 2.98 3.22 2jpdA12 TYR 145 HD2 0.06 -0.01 -0.04 -0.04 7.15 7.12 2jpdA12 TYR 145 HE2 -0.38 0.01 0.00 -0.04 6.85 6.44 2jpdA12 HIS 146 H 0.23 0.28 -0.26 -0.55 8.41 8.12 2jpdA12 HIS 146 HA 0.10 0.24 0.30 -0.75 4.63 4.52 2jpdA12 HIS 146 HB2 0.09 -0.04 0.02 -0.04 3.26 3.29 2jpdA12 HIS 146 HB3 0.03 0.07 0.07 -0.04 3.20 3.32 2jpdA12 HIS 146 HD2 0.02 -0.04 -0.19 -0.04 6.97 6.71 2jpdA12 HIS 146 HE1 0.23 0.05 -0.01 -0.04 7.75 7.98 2jpdA12 ASN 147 H 0.08 0.36 -0.25 -0.55 8.53 8.17 2jpdA12 ASN 147 HA -0.06 0.04 0.45 -0.75 4.76 4.44 2jpdA12 ASN 147 HB2 -0.00 0.07 0.17 -0.04 2.88 3.07 2jpdA12 ASN 147 HB3 -0.02 -0.01 0.05 -0.04 2.79 2.77 2jpdA12 ASN 147 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2jpdA12 ASN 147 HD22 0.04 -0.11 -0.03 -0.04 7.74 7.60 2jpdA12 LEU 148 H -0.15 0.37 -0.27 -0.55 8.37 7.77 2jpdA12 LEU 148 HA -0.26 0.12 0.80 -0.75 4.35 4.25 2jpdA12 LEU 148 HB2 -0.41 0.01 0.13 -0.04 1.64 1.33 2jpdA12 LEU 148 HB3 -0.76 -0.02 -0.00 -0.04 1.64 0.82 2jpdA12 LEU 148 HG -0.18 0.01 0.00 -0.04 1.64 1.43 2jpdA12 LEU 148 HD13 -0.08 -0.04 -0.08 -0.04 0.93 0.69 2jpdA12 LEU 148 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 2jpdA12 HIS 149 H -0.31 0.76 0.03 -0.55 8.41 8.35 2jpdA12 HIS 149 HA -0.14 0.19 0.90 -0.75 4.63 4.82 2jpdA12 HIS 149 HB2 -0.54 0.01 0.21 -0.04 3.26 2.91 2jpdA12 HIS 149 HB3 -0.12 -0.12 0.10 -0.04 3.20 3.02 2jpdA12 HIS 149 HD2 -0.10 0.02 0.00 -0.04 6.97 6.85 2jpdA12 HIS 149 HE1 -0.15 -0.01 -0.03 -0.04 7.75 7.52 2jpdA12 PRO 150 HA -0.37 0.05 0.51 -0.51 4.44 4.13 2jpdA12 PRO 150 HB2 -0.15 -0.02 0.01 -0.04 2.28 2.08 2jpdA12 PRO 150 HB3 -0.60 0.12 0.09 -0.04 2.02 1.59 2jpdA12 PRO 150 HG2 -0.09 -0.02 0.06 -0.04 2.03 1.93 2jpdA12 PRO 150 HG3 -0.15 0.08 0.03 -0.04 2.03 1.96 2jpdA12 PRO 150 HD2 -0.05 0.05 0.20 -0.04 3.68 3.83 2jpdA12 PRO 150 HD3 -0.16 0.33 -0.19 -0.04 3.65 3.59 2jpdA12 ASP 151 H 0.06 0.19 -0.17 -0.55 8.40 7.93 2jpdA12 ASP 151 HA 0.11 0.12 0.31 -0.75 4.63 4.42 2jpdA12 ASP 151 HB2 0.02 0.05 0.07 -0.04 2.71 2.80 2jpdA12 ASP 151 HB3 0.08 0.03 0.03 -0.04 2.70 2.80 2jpdA12 TYR 152 H 0.26 0.19 -0.35 -0.55 8.29 7.84 2jpdA12 TYR 152 HA 0.09 0.08 0.23 -0.75 4.56 4.21 2jpdA12 TYR 152 HB2 0.17 0.03 0.06 -0.04 3.06 3.27 2jpdA12 TYR 152 HB3 0.26 0.12 0.07 -0.04 2.98 3.39 2jpdA12 TYR 152 HD2 0.18 -0.01 -0.06 -0.04 7.15 7.21 2jpdA12 TYR 152 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 2jpdA12 ILE 153 H 0.28 0.23 -0.23 -0.55 8.25 7.97 2jpdA12 ILE 153 HA -0.24 0.09 0.39 -0.75 4.18 3.66 2jpdA12 ILE 153 HB 0.17 -0.04 0.01 -0.04 1.89 1.99 2jpdA12 ILE 153 HG12 -0.08 -0.02 -0.10 -0.04 1.49 1.25 2jpdA12 ILE 153 HG13 -0.15 0.05 -0.16 -0.04 1.21 0.91 2jpdA12 ILE 153 HG23 0.12 0.05 -0.03 -0.04 0.93 1.03 2jpdA12 ILE 153 HD13 -0.08 -0.01 -0.07 -0.04 0.88 0.69 2jpdA12 HIS 154 H 0.19 0.22 -0.31 -0.55 8.41 7.96 2jpdA12 HIS 154 HA 0.00 0.07 0.36 -0.75 4.63 4.31 2jpdA12 HIS 154 HB2 0.03 0.08 0.16 -0.04 3.26 3.50 2jpdA12 HIS 154 HB3 0.02 0.01 -0.01 -0.04 3.20 3.17 2jpdA12 HIS 154 HD2 0.02 0.03 -0.02 -0.04 6.97 6.96 2jpdA12 HIS 154 HE1 0.23 -0.05 -0.05 -0.04 7.75 7.84 2jpdA12 GLY 155 H 0.07 0.66 -0.09 -0.55 8.43 8.52 2jpdA12 GLY 155 HA2 0.03 0.03 0.40 -0.51 4.01 3.95 2jpdA12 GLY 155 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 2jpdA12 ARG 156 H -0.18 0.44 -0.26 -0.55 8.46 7.91 2jpdA12 ARG 156 HA -0.11 0.05 0.39 -0.75 4.34 3.92 2jpdA12 ARG 156 HB2 -0.23 0.14 0.17 -0.04 1.90 1.95 2jpdA12 ARG 156 HB3 -0.14 -0.05 -0.04 -0.04 1.80 1.52 2jpdA12 ARG 156 HG2 -0.74 0.15 0.05 -0.04 1.67 1.09 2jpdA12 ARG 156 HG3 -0.43 -0.12 -0.01 -0.04 1.67 1.07 2jpdA12 ARG 156 HD2 -0.12 -0.07 0.04 -0.04 3.22 3.03 2jpdA12 ARG 156 HD3 -0.15 0.04 0.01 -0.04 3.22 3.08 2jpdA12 LEU 157 H -0.08 0.46 -0.24 -0.55 8.37 7.96 2jpdA12 LEU 157 HA -0.03 0.04 0.28 -0.75 4.35 3.88 2jpdA12 LEU 157 HB2 -0.04 0.09 0.10 -0.04 1.64 1.75 2jpdA12 LEU 157 HB3 -0.03 0.06 -0.02 -0.04 1.64 1.61 2jpdA12 LEU 157 HG -0.12 0.24 0.02 -0.04 1.64 1.73 2jpdA12 LEU 157 HD13 -0.16 -0.03 -0.15 -0.04 0.93 0.55 2jpdA12 LEU 157 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.61 2jpdA12 GLN 158 H 0.00 0.46 -0.22 -0.55 8.47 8.16 2jpdA12 GLN 158 HA 0.02 0.09 0.52 -0.75 4.36 4.24 2jpdA12 GLN 158 HB2 0.02 0.05 0.17 -0.04 2.15 2.35 2jpdA12 GLN 158 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 2jpdA12 GLN 158 HG2 0.05 0.13 0.02 -0.04 2.40 2.55 2jpdA12 GLN 158 HG3 0.04 -0.08 -0.03 -0.04 2.39 2.28 2jpdA12 GLN 158 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 2jpdA12 GLN 158 HE22 0.06 -0.03 -0.05 -0.04 7.69 7.63 2jpdA12 SER 159 H 0.01 0.63 -0.06 -0.55 8.46 8.50 2jpdA12 SER 159 HA 0.03 0.02 0.38 -0.75 4.49 4.16 2jpdA12 SER 159 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 2jpdA12 SER 159 HB3 0.04 -0.05 0.03 -0.04 3.93 3.90 2jpdA12 LEU 160 H 0.03 0.65 -0.13 -0.55 8.37 8.38 2jpdA12 LEU 160 HA 0.25 0.00 0.37 -0.75 4.35 4.21 2jpdA12 LEU 160 HB2 0.03 0.11 -0.04 -0.04 1.64 1.70 2jpdA12 LEU 160 HB3 0.12 -0.04 -0.00 -0.04 1.64 1.67 2jpdA12 LEU 160 HG 0.00 0.21 0.01 -0.04 1.64 1.81 2jpdA12 LEU 160 HD13 -0.12 -0.05 -0.13 -0.04 0.93 0.58 2jpdA12 LEU 160 HD23 0.09 -0.02 -0.25 -0.04 0.89 0.67 2jpdA12 GLY 161 H 0.05 0.22 -0.55 -0.55 8.43 7.60 2jpdA12 GLY 161 HA2 0.05 0.12 0.42 -0.51 4.01 4.09 2jpdA12 GLY 161 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 2jpdA12 LYS 162 H 0.04 0.25 -0.23 -0.55 8.42 7.92 2jpdA12 LYS 162 HA 0.01 0.22 0.76 -0.75 4.32 4.57 2jpdA12 LYS 162 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 2jpdA12 LYS 162 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2jpdA12 LYS 162 HG2 -0.00 0.03 -0.25 -0.04 1.46 1.20 2jpdA12 LYS 162 HG3 0.00 -0.10 -0.01 -0.04 1.46 1.31 2jpdA12 LYS 162 HD2 0.03 0.13 0.10 -0.04 1.69 1.91 2jpdA12 LYS 162 HD3 0.02 -0.08 0.05 -0.04 1.68 1.63 2jpdA12 LYS 162 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 2jpdA12 LYS 162 HE3 0.01 -0.11 0.00 -0.04 2.99 2.85 2jpdA12 ASN 163 H 0.06 0.07 -0.44 -0.55 8.53 7.68 2jpdA12 ASN 163 HA -0.12 0.09 0.71 -0.75 4.76 4.67 2jpdA12 ASN 163 HB2 0.04 0.11 0.09 -0.04 2.88 3.07 2jpdA12 ASN 163 HB3 0.23 -0.06 0.11 -0.04 2.79 3.03 2jpdA12 ASN 163 HD21 0.06 0.02 -0.02 -0.04 7.03 7.05 2jpdA12 ASN 163 HD22 0.00 -0.06 -0.00 -0.04 7.74 7.64 2jpdA12 PHE 164 H 0.20 0.70 0.10 -0.55 8.34 8.78 2jpdA12 PHE 164 HA 0.01 0.16 0.94 -0.75 4.62 4.98 2jpdA12 PHE 164 HB2 0.01 0.04 -0.09 -0.04 3.15 3.07 2jpdA12 PHE 164 HB3 0.02 0.03 -0.14 -0.04 3.06 2.94 2jpdA12 PHE 164 HD2 0.02 -0.10 -0.26 -0.04 7.28 6.90 2jpdA12 PHE 164 HE2 0.02 0.00 -0.09 -0.04 7.38 7.27 2jpdA12 PHE 164 HZ 0.02 -0.07 -0.05 -0.04 7.32 7.17 2jpdA12 ALA 165 H 0.18 0.11 0.27 -0.55 8.40 8.41 2jpdA12 ALA 165 HA 0.07 0.23 0.72 -0.75 4.34 4.61 2jpdA12 ALA 165 HB3 0.05 -0.02 0.12 -0.04 1.41 1.52 2jpdA12 LEU 166 H 0.14 0.63 0.35 -0.55 8.37 8.95 2jpdA12 LEU 166 HA 0.07 0.22 1.04 -0.75 4.35 4.93 2jpdA12 LEU 166 HB2 0.08 -0.02 0.03 -0.04 1.64 1.69 2jpdA12 LEU 166 HB3 0.11 -0.09 0.19 -0.04 1.64 1.81 2jpdA12 LEU 166 HG 0.11 -0.00 -0.02 -0.04 1.64 1.69 2jpdA12 LEU 166 HD13 0.15 -0.01 -0.23 -0.04 0.93 0.80 2jpdA12 LEU 166 HD23 0.07 0.01 0.04 -0.04 0.89 0.97 2jpdA12 ARG 167 H 0.04 0.33 0.19 -0.55 8.46 8.48 2jpdA12 ARG 167 HA -0.01 0.27 1.07 -0.75 4.34 4.91 2jpdA12 ARG 167 HB2 -0.02 -0.10 -0.07 -0.04 1.90 1.66 2jpdA12 ARG 167 HB3 0.02 0.07 -0.22 -0.04 1.80 1.63 2jpdA12 ARG 167 HG2 0.02 0.10 0.22 -0.04 1.67 1.97 2jpdA12 ARG 167 HG3 -0.01 -0.20 0.05 -0.04 1.67 1.48 2jpdA12 ARG 167 HD2 0.01 0.31 -0.06 -0.04 3.22 3.44 2jpdA12 ARG 167 HD3 0.01 -0.18 -0.14 -0.04 3.22 2.86 2jpdA12 VAL 168 H -0.04 0.73 0.41 -0.55 8.24 8.80 2jpdA12 VAL 168 HA -0.03 0.11 1.12 -0.75 4.13 4.58 2jpdA12 VAL 168 HB -0.14 -0.06 0.12 -0.04 2.12 1.99 2jpdA12 VAL 168 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.68 2jpdA12 VAL 168 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.72 2jpdA12 LEU 169 H -0.06 0.90 0.27 -0.55 8.37 8.94 2jpdA12 LEU 169 HA -0.06 0.10 0.96 -0.75 4.35 4.60 2jpdA12 LEU 169 HB2 -0.08 0.04 -0.11 -0.04 1.64 1.45 2jpdA12 LEU 169 HB3 -0.09 0.08 0.02 -0.04 1.64 1.62 2jpdA12 LEU 169 HG -0.13 -0.08 -0.28 -0.04 1.64 1.11 2jpdA12 LEU 169 HD13 -0.10 0.00 -0.13 -0.04 0.93 0.66 2jpdA12 LEU 169 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.60 2jpdA12 LEU 170 H -0.04 0.82 0.33 -0.55 8.37 8.93 2jpdA12 LEU 170 HA -0.14 0.20 1.05 -0.75 4.35 4.70 2jpdA12 LEU 170 HB2 0.06 0.03 -0.03 -0.04 1.64 1.65 2jpdA12 LEU 170 HB3 0.18 -0.10 0.16 -0.04 1.64 1.84 2jpdA12 LEU 170 HG -0.07 0.03 -0.09 -0.04 1.64 1.47 2jpdA12 LEU 170 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.04 2jpdA12 LEU 170 HD23 0.00 -0.02 -0.27 -0.04 0.89 0.56 2jpdA12 VAL 171 H -0.23 0.86 0.37 -0.55 8.24 8.69 2jpdA12 VAL 171 HA -0.35 0.39 1.03 -0.75 4.13 4.45 2jpdA12 VAL 171 HB -0.26 0.00 0.14 -0.04 2.12 1.97 2jpdA12 VAL 171 HG13 -0.21 -0.03 -0.13 -0.04 0.97 0.56 2jpdA12 VAL 171 HG23 -0.19 0.02 -0.15 -0.04 0.95 0.60 2jpdA12 GLN 172 H -0.37 0.54 0.40 -0.55 8.47 8.49 2jpdA12 GLN 172 HA -0.21 0.30 1.01 -0.75 4.36 4.71 2jpdA12 GLN 172 HB2 -0.26 0.04 -0.16 -0.04 2.15 1.73 2jpdA12 GLN 172 HB3 -0.30 -0.14 0.13 -0.04 2.02 1.67 2jpdA12 GLN 172 HG2 0.00 0.01 -0.45 -0.04 2.40 1.92 2jpdA12 GLN 172 HG3 0.06 0.02 -0.26 -0.04 2.39 2.17 2jpdA12 GLN 172 HE21 0.14 0.05 -0.14 -0.04 6.97 6.98 2jpdA12 GLN 172 HE22 0.16 -0.00 -0.03 -0.04 7.69 7.78 2jpdA12 VAL 173 H -0.20 0.77 0.34 -0.55 8.24 8.60 2jpdA12 VAL 173 HA -0.08 -0.07 0.77 -0.75 4.13 3.99 2jpdA12 VAL 173 HB -0.13 0.09 0.22 -0.04 2.12 2.26 2jpdA12 VAL 173 HG13 0.16 -0.01 -0.03 -0.04 0.97 1.05 2jpdA12 VAL 173 HG23 -0.42 0.00 -0.03 -0.04 0.95 0.46 2jpdA12 ASP 174 H 0.02 0.00 0.26 -0.55 8.40 8.14 2jpdA12 ASP 174 HA 0.07 0.27 0.70 -0.75 4.63 4.92 2jpdA12 ASP 174 HB2 0.05 0.07 0.17 -0.04 2.71 2.96 2jpdA12 ASP 174 HB3 0.05 0.03 -0.12 -0.04 2.70 2.62 2jpdA12 VAL 175 H 0.05 0.01 0.17 -0.55 8.24 7.93 2jpdA12 VAL 175 HA 0.04 0.32 0.98 -0.75 4.13 4.71 2jpdA12 VAL 175 HB 0.03 -0.02 0.08 -0.04 2.12 2.17 2jpdA12 VAL 175 HG13 0.03 0.01 -0.11 -0.04 0.97 0.85 2jpdA12 VAL 175 HG23 0.03 -0.01 -0.37 -0.04 0.95 0.57 2jpdA12 LYS 176 H 0.03 0.18 0.14 -0.55 8.42 8.23 2jpdA12 LYS 176 HA 0.06 0.25 0.91 -0.75 4.32 4.79 2jpdA12 LYS 176 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 2jpdA12 LYS 176 HB3 0.03 0.06 0.06 -0.04 1.79 1.89 2jpdA12 LYS 176 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 2jpdA12 LYS 176 HG3 0.02 -0.03 0.09 -0.04 1.46 1.51 2jpdA12 LYS 176 HD2 0.02 0.05 0.00 -0.04 1.69 1.71 2jpdA12 LYS 176 HD3 0.02 -0.15 -0.02 -0.04 1.68 1.49 2jpdA12 LYS 176 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 2jpdA12 LYS 176 HE3 0.02 0.01 -0.38 -0.04 2.99 2.59 2jpdA12 ASP 177 H 0.03 0.01 -0.13 -0.55 8.40 7.76 2jpdA12 ASP 177 HA 0.04 0.27 0.85 -0.75 4.63 5.03 2jpdA12 ASP 177 HB2 0.02 -0.01 0.14 -0.04 2.71 2.81 2jpdA12 ASP 177 HB3 0.02 0.11 -0.02 -0.04 2.70 2.77 2jpdA12 PRO 178 HA 0.02 0.13 0.53 -0.51 4.44 4.60 2jpdA12 PRO 178 HB2 -0.02 0.02 0.00 -0.04 2.28 2.25 2jpdA12 PRO 178 HB3 0.02 -0.06 0.03 -0.04 2.02 1.98 2jpdA12 PRO 178 HG2 0.08 0.07 -0.07 -0.04 2.03 2.07 2jpdA12 PRO 178 HG3 0.13 0.16 -0.05 -0.04 2.03 2.22 2jpdA12 PRO 178 HD2 0.06 0.12 0.05 -0.04 3.68 3.87 2jpdA12 PRO 178 HD3 0.07 0.23 -0.64 -0.04 3.65 3.27 2jpdA12 GLN 179 H 0.03 0.20 -0.21 -0.55 8.47 7.95 2jpdA12 GLN 179 HA 0.01 0.09 0.18 -0.75 4.36 3.88 2jpdA12 GLN 179 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 2jpdA12 GLN 179 HB3 0.02 0.08 -0.05 -0.04 2.02 2.02 2jpdA12 GLN 179 HG2 0.02 0.07 -0.00 -0.04 2.40 2.45 2jpdA12 GLN 179 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 2jpdA12 GLN 179 HE21 0.03 0.03 -0.06 -0.04 6.97 6.93 2jpdA12 GLN 179 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 2jpdA12 GLN 180 H 0.02 0.11 -0.38 -0.55 8.47 7.68 2jpdA12 GLN 180 HA 0.02 0.13 0.39 -0.75 4.36 4.15 2jpdA12 GLN 180 HB2 0.03 0.08 0.01 -0.04 2.15 2.23 2jpdA12 GLN 180 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 2jpdA12 GLN 180 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.36 2jpdA12 GLN 180 HG3 0.04 -0.05 0.02 -0.04 2.39 2.36 2jpdA12 GLN 180 HE21 0.01 0.03 0.03 -0.04 6.97 7.00 2jpdA12 GLN 180 HE22 0.03 -0.05 0.04 -0.04 7.69 7.67 2jpdA12 ALA 181 H 0.03 0.12 -0.22 -0.55 8.40 7.78 2jpdA12 ALA 181 HA 0.09 0.12 0.37 -0.75 4.34 4.15 2jpdA12 ALA 181 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2jpdA12 LEU 182 H -0.03 0.63 -0.04 -0.55 8.37 8.38 2jpdA12 LEU 182 HA -0.11 -0.00 0.27 -0.75 4.35 3.75 2jpdA12 LEU 182 HB2 -0.03 0.01 0.01 -0.04 1.64 1.58 2jpdA12 LEU 182 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.53 2jpdA12 LEU 182 HG -0.08 0.09 -0.06 -0.04 1.64 1.56 2jpdA12 LEU 182 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 2jpdA12 LEU 182 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.60 2jpdA12 LYS 183 H -0.02 0.54 -0.34 -0.55 8.42 8.05 2jpdA12 LYS 183 HA -0.02 0.04 0.49 -0.75 4.32 4.08 2jpdA12 LYS 183 HB2 0.00 0.02 0.11 -0.04 1.87 1.97 2jpdA12 LYS 183 HB3 0.01 0.10 0.14 -0.04 1.79 2.00 2jpdA12 LYS 183 HG2 0.01 -0.00 -0.15 -0.04 1.46 1.28 2jpdA12 LYS 183 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 2jpdA12 LYS 183 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2jpdA12 LYS 183 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2jpdA12 LYS 183 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jpdA12 LYS 183 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2jpdA12 GLU 184 H 0.00 0.41 -0.12 -0.55 8.60 8.34 2jpdA12 GLU 184 HA 0.03 0.04 0.42 -0.75 4.29 4.04 2jpdA12 GLU 184 HB2 0.05 0.07 0.18 -0.04 2.09 2.34 2jpdA12 GLU 184 HB3 0.14 -0.03 0.05 -0.04 1.99 2.11 2jpdA12 GLU 184 HG2 0.07 0.37 0.18 -0.04 2.34 2.92 2jpdA12 GLU 184 HG3 0.16 -0.04 0.02 -0.04 2.34 2.44 2jpdA12 LEU 185 H -0.11 0.71 -0.05 -0.55 8.37 8.38 2jpdA12 LEU 185 HA -0.15 0.02 0.25 -0.75 4.35 3.71 2jpdA12 LEU 185 HB2 -0.15 0.03 0.02 -0.04 1.64 1.50 2jpdA12 LEU 185 HB3 -0.18 -0.02 -0.05 -0.04 1.64 1.35 2jpdA12 LEU 185 HG -0.34 0.34 -0.13 -0.04 1.64 1.48 2jpdA12 LEU 185 HD13 -0.24 -0.03 -0.15 -0.04 0.93 0.47 2jpdA12 LEU 185 HD23 -0.64 -0.02 -0.08 -0.04 0.89 0.11 2jpdA12 ALA 186 H -0.07 0.59 -0.24 -0.55 8.40 8.14 2jpdA12 ALA 186 HA -0.06 0.01 0.42 -0.75 4.34 3.96 2jpdA12 ALA 186 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2jpdA12 LYS 187 H -0.02 0.48 -0.17 -0.55 8.42 8.15 2jpdA12 LYS 187 HA -0.01 0.03 0.42 -0.75 4.32 4.02 2jpdA12 LYS 187 HB2 0.02 0.10 0.21 -0.04 1.87 2.15 2jpdA12 LYS 187 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 2jpdA12 LYS 187 HG2 -0.00 0.20 0.14 -0.04 1.46 1.75 2jpdA12 LYS 187 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 2jpdA12 LYS 187 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 2jpdA12 LYS 187 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 2jpdA12 LYS 187 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.93 2jpdA12 LYS 187 HE3 -0.01 -0.01 -0.14 -0.04 2.99 2.79 2jpdA12 MET 188 H -0.01 0.66 -0.06 -0.55 8.47 8.52 2jpdA12 MET 188 HA 0.02 0.04 0.35 -0.75 4.52 4.17 2jpdA12 MET 188 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 2jpdA12 MET 188 HB3 0.06 0.03 0.06 -0.04 2.03 2.14 2jpdA12 MET 188 HG2 -0.10 0.10 0.11 -0.04 2.63 2.69 2jpdA12 MET 188 HG3 -0.13 0.03 -0.31 -0.04 2.56 2.11 2jpdA12 MET 188 HE3 -0.21 -0.03 -0.12 -0.04 2.10 1.71 2jpdA12 CYS 189 H -0.05 0.49 -0.32 -0.55 8.50 8.06 2jpdA12 CYS 189 HA -0.05 0.01 0.27 -0.75 4.58 4.05 2jpdA12 CYS 189 HB2 -0.06 0.08 -0.02 -0.04 2.97 2.94 2jpdA12 CYS 189 HB3 -0.08 0.01 0.05 -0.04 2.97 2.91 2jpdA12 ILE 190 H -0.02 0.42 -0.18 -0.55 8.25 7.91 2jpdA12 ILE 190 HA -0.01 0.06 0.58 -0.75 4.18 4.05 2jpdA12 ILE 190 HB -0.01 0.12 0.19 -0.04 1.89 2.16 2jpdA12 ILE 190 HG12 -0.01 -0.05 0.08 -0.04 1.49 1.46 2jpdA12 ILE 190 HG13 -0.02 0.22 0.17 -0.04 1.21 1.54 2jpdA12 ILE 190 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2jpdA12 ILE 190 HD13 -0.01 -0.04 0.02 -0.04 0.88 0.81 2jpdA12 LEU 191 H -0.00 0.35 -0.16 -0.55 8.37 8.01 2jpdA12 LEU 191 HA 0.01 0.03 0.32 -0.75 4.35 3.96 2jpdA12 LEU 191 HB2 0.02 0.05 0.12 -0.04 1.64 1.78 2jpdA12 LEU 191 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2jpdA12 LEU 191 HG 0.01 0.31 0.12 -0.04 1.64 2.04 2jpdA12 LEU 191 HD13 0.03 -0.04 -0.06 -0.04 0.93 0.81 2jpdA12 LEU 191 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2jpdA12 ALA 192 H -0.01 0.53 -0.18 -0.55 8.40 8.20 2jpdA12 ALA 192 HA 0.01 0.13 0.72 -0.75 4.34 4.45 2jpdA12 ALA 192 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.29 2jpdA12 ASP 193 H -0.00 0.10 -0.62 -0.55 8.40 7.33 2jpdA12 ASP 193 HA -0.00 0.04 0.45 -0.75 4.63 4.36 2jpdA12 ASP 193 HB2 0.01 -0.00 0.00 -0.04 2.71 2.68 2jpdA12 ASP 193 HB3 0.01 0.13 0.12 -0.04 2.70 2.93 2jpdA12 CYS 194 H -0.02 0.70 0.22 -0.55 8.50 8.85 2jpdA12 CYS 194 HA -0.00 0.30 0.66 -0.75 4.58 4.78 2jpdA12 CYS 194 HB2 -0.03 -0.09 -0.16 -0.04 2.97 2.65 2jpdA12 CYS 194 HB3 -0.02 0.12 -0.19 -0.04 2.97 2.84 2jpdA12 THR 195 H -0.00 0.51 0.33 -0.55 8.28 8.57 2jpdA12 THR 195 HA -0.01 0.09 0.68 -0.75 4.39 4.40 2jpdA12 THR 195 HB 0.01 -0.08 0.18 -0.04 4.32 4.39 2jpdA12 THR 195 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2jpdA12 LEU 196 H -0.05 0.17 0.20 -0.55 8.37 8.15 2jpdA12 LEU 196 HA -0.10 0.19 0.79 -0.75 4.35 4.47 2jpdA12 LEU 196 HB2 -0.08 0.06 0.04 -0.04 1.64 1.63 2jpdA12 LEU 196 HB3 -0.07 -0.02 0.16 -0.04 1.64 1.67 2jpdA12 LEU 196 HG -0.13 -0.05 -0.32 -0.04 1.64 1.10 2jpdA12 LEU 196 HD13 -0.14 0.01 -0.09 -0.04 0.93 0.68 2jpdA12 LEU 196 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 2jpdA12 ILE 197 H -0.15 0.82 0.45 -0.55 8.25 8.82 2jpdA12 ILE 197 HA -0.22 0.15 0.92 -0.75 4.18 4.28 2jpdA12 ILE 197 HB -0.25 -0.10 0.14 -0.04 1.89 1.64 2jpdA12 ILE 197 HG12 -0.15 0.09 -0.36 -0.04 1.49 1.03 2jpdA12 ILE 197 HG13 -0.34 -0.02 -0.16 -0.04 1.21 0.65 2jpdA12 ILE 197 HG23 -0.64 0.00 -0.10 -0.04 0.93 0.15 2jpdA12 ILE 197 HD13 -0.23 0.06 -0.17 -0.04 0.88 0.50 2jpdA12 LEU 198 H -0.24 0.23 0.17 -0.55 8.37 7.99 2jpdA12 LEU 198 HA -0.33 0.20 1.08 -0.75 4.35 4.54 2jpdA12 LEU 198 HB2 -0.26 0.03 -0.06 -0.04 1.64 1.31 2jpdA12 LEU 198 HB3 -0.33 0.01 0.05 -0.04 1.64 1.33 2jpdA12 LEU 198 HG -0.43 0.01 -0.06 -0.04 1.64 1.12 2jpdA12 LEU 198 HD13 -1.52 -0.00 -0.19 -0.04 0.93 -0.82 2jpdA12 LEU 198 HD23 -0.38 0.00 -0.03 -0.04 0.89 0.44 2jpdA12 ALA 199 H -0.46 0.43 0.31 -0.55 8.40 8.14 2jpdA12 ALA 199 HA -0.30 0.14 0.90 -0.75 4.34 4.32 2jpdA12 ALA 199 HB3 -0.07 0.04 -0.03 -0.04 1.41 1.30 2jpdA12 TRP 200 H 0.03 0.19 0.22 -0.55 7.97 7.86 2jpdA12 TRP 200 HA -0.00 0.16 0.85 -0.75 4.62 4.88 2jpdA12 TRP 200 HB2 -0.00 -0.00 0.07 -0.04 3.23 3.26 2jpdA12 TRP 200 HB3 -0.00 0.06 0.15 -0.04 3.23 3.40 2jpdA12 TRP 200 HD1 -0.02 0.00 0.05 -0.04 7.22 7.21 2jpdA12 TRP 200 HE1 -0.03 0.06 -0.04 -0.04 10.20 10.15 2jpdA12 TRP 200 HE3 -0.01 0.02 0.02 -0.04 7.59 7.58 2jpdA12 TRP 200 HZ2 -0.03 0.04 -0.05 -0.04 7.44 7.37 2jpdA12 TRP 200 HZ3 -0.02 -0.00 -0.02 -0.04 7.13 7.05 2jpdA12 TRP 200 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.10 2jpdA12 SER 201 H 0.12 0.07 0.07 -0.55 8.46 8.17 2jpdA12 SER 201 HA 0.13 0.35 0.85 -0.75 4.49 5.07 2jpdA12 SER 201 HB2 0.08 -0.02 0.13 -0.04 3.95 4.11 2jpdA12 SER 201 HB3 0.12 0.21 -0.12 -0.04 3.93 4.09 2jpdA12 PRO 202 HA 0.17 0.11 0.51 -0.51 4.44 4.73 2jpdA12 PRO 202 HB2 0.22 0.04 -0.08 -0.04 2.28 2.42 2jpdA12 PRO 202 HB3 0.14 0.04 0.09 -0.04 2.02 2.24 2jpdA12 PRO 202 HG2 0.35 0.09 0.01 -0.04 2.03 2.44 2jpdA12 PRO 202 HG3 0.20 0.12 0.06 -0.04 2.03 2.36 2jpdA12 PRO 202 HD2 0.13 0.15 0.26 -0.04 3.68 4.19 2jpdA12 PRO 202 HD3 0.15 0.23 0.13 -0.04 3.65 4.12 2jpdA12 GLU 203 H 0.15 0.12 -0.26 -0.55 8.60 8.06 2jpdA12 GLU 203 HA 0.14 0.17 0.39 -0.75 4.29 4.24 2jpdA12 GLU 203 HB2 -0.02 -0.08 0.07 -0.04 2.09 2.02 2jpdA12 GLU 203 HB3 -0.14 0.11 -0.00 -0.04 1.99 1.92 2jpdA12 GLU 203 HG2 -0.82 0.09 -0.01 -0.04 2.34 1.56 2jpdA12 GLU 203 HG3 -0.15 -0.09 0.04 -0.04 2.34 2.11 2jpdA12 GLU 204 H 0.09 0.05 -0.16 -0.55 8.60 8.02 2jpdA12 GLU 204 HA 0.07 0.14 0.37 -0.75 4.29 4.11 2jpdA12 GLU 204 HB2 0.10 0.02 0.13 -0.04 2.09 2.30 2jpdA12 GLU 204 HB3 0.08 -0.03 0.18 -0.04 1.99 2.18 2jpdA12 GLU 204 HG2 0.08 -0.04 0.10 -0.04 2.34 2.44 2jpdA12 GLU 204 HG3 0.02 0.07 -0.11 -0.04 2.34 2.27 2jpdA12 ALA 205 H 0.11 0.21 -0.40 -0.55 8.40 7.77 2jpdA12 ALA 205 HA 0.11 0.09 0.29 -0.75 4.34 4.08 2jpdA12 ALA 205 HB3 0.13 0.03 0.02 -0.04 1.41 1.56 2jpdA12 GLY 206 H 0.08 0.52 -0.22 -0.55 8.43 8.26 2jpdA12 GLY 206 HA2 -0.18 0.02 0.33 -0.51 4.01 3.67 2jpdA12 GLY 206 HA3 0.02 0.12 0.32 -0.51 4.01 3.96 2jpdA12 ARG 207 H 0.09 0.61 -0.08 -0.55 8.46 8.53 2jpdA12 ARG 207 HA 0.04 0.02 0.31 -0.75 4.34 3.97 2jpdA12 ARG 207 HB2 0.05 -0.00 0.07 -0.04 1.90 1.98 2jpdA12 ARG 207 HB3 0.05 0.02 0.10 -0.04 1.80 1.93 2jpdA12 ARG 207 HG2 0.08 0.06 0.17 -0.04 1.67 1.93 2jpdA12 ARG 207 HG3 0.08 0.03 -0.11 -0.04 1.67 1.64 2jpdA12 ARG 207 HD2 0.04 0.02 -0.03 -0.04 3.22 3.20 2jpdA12 ARG 207 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.08 2jpdA12 TYR 208 H 0.14 0.35 -0.46 -0.55 8.29 7.77 2jpdA12 TYR 208 HA 0.01 0.04 0.42 -0.75 4.56 4.28 2jpdA12 TYR 208 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.07 2jpdA12 TYR 208 HB3 -0.04 0.12 0.16 -0.04 2.98 3.19 2jpdA12 TYR 208 HD2 -0.04 0.00 -0.05 -0.04 7.15 7.02 2jpdA12 TYR 208 HE2 -0.10 0.00 -0.12 -0.04 6.85 6.59 2jpdA12 LEU 209 H -0.03 0.57 -0.07 -0.55 8.37 8.30 2jpdA12 LEU 209 HA -0.36 0.02 0.25 -0.75 4.35 3.51 2jpdA12 LEU 209 HB2 -0.23 0.04 0.12 -0.04 1.64 1.53 2jpdA12 LEU 209 HB3 -0.23 -0.00 -0.06 -0.04 1.64 1.30 2jpdA12 LEU 209 HG -0.10 0.14 -0.01 -0.04 1.64 1.64 2jpdA12 LEU 209 HD13 -0.62 -0.03 -0.14 -0.04 0.93 0.09 2jpdA12 LEU 209 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.52 2jpdA12 GLU 210 H -0.07 0.62 -0.12 -0.55 8.60 8.47 2jpdA12 GLU 210 HA -0.01 0.07 0.36 -0.75 4.29 3.96 2jpdA12 GLU 210 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 2jpdA12 GLU 210 HB3 0.03 -0.02 0.03 -0.04 1.99 1.98 2jpdA12 GLU 210 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 2jpdA12 GLU 210 HG3 -0.07 0.25 0.09 -0.04 2.34 2.57 2jpdA12 THR 211 H -0.00 0.46 -0.15 -0.55 8.28 8.03 2jpdA12 THR 211 HA 0.13 0.05 0.32 -0.75 4.39 4.14 2jpdA12 THR 211 HB 0.03 -0.00 0.12 -0.04 4.32 4.43 2jpdA12 THR 211 HG23 -0.01 0.05 0.08 -0.04 1.22 1.29 2jpdA12 TYR 212 H -0.07 0.60 -0.18 -0.55 8.29 8.09 2jpdA12 TYR 212 HA -0.14 -0.01 0.32 -0.75 4.56 3.97 2jpdA12 TYR 212 HB2 -0.82 0.02 0.03 -0.04 3.06 2.26 2jpdA12 TYR 212 HB3 -0.42 0.05 0.08 -0.04 2.98 2.65 2jpdA12 TYR 212 HD2 -0.15 -0.02 -0.21 -0.04 7.15 6.73 2jpdA12 TYR 212 HE2 0.01 -0.08 -0.17 -0.04 6.85 6.57 2jpdA12 LYS 213 H 0.05 0.54 -0.22 -0.55 8.42 8.23 2jpdA12 LYS 213 HA 0.04 -0.01 0.29 -0.75 4.32 3.89 2jpdA12 LYS 213 HB2 0.04 0.11 0.13 -0.04 1.87 2.11 2jpdA12 LYS 213 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 2jpdA12 LYS 213 HG2 0.06 -0.12 0.00 -0.04 1.46 1.36 2jpdA12 LYS 213 HG3 0.04 -0.06 -0.06 -0.04 1.46 1.35 2jpdA12 LYS 213 HD2 0.02 -0.08 -0.05 -0.04 1.69 1.54 2jpdA12 LYS 213 HD3 0.04 0.13 -0.14 -0.04 1.68 1.66 2jpdA12 LYS 213 HE2 0.04 -0.05 0.01 -0.04 2.99 2.94 2jpdA12 LYS 213 HE3 0.02 -0.02 -0.42 -0.04 2.99 2.53 2jpdA12 ALA 214 H 0.07 0.51 -0.11 -0.55 8.40 8.31 2jpdA12 ALA 214 HA -0.01 0.08 0.30 -0.75 4.34 3.95 2jpdA12 ALA 214 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 2jpdA12 TYR 215 H 0.25 0.38 -0.25 -0.55 8.29 8.12 2jpdA12 TYR 215 HA -0.05 0.12 0.66 -0.75 4.56 4.53 2jpdA12 TYR 215 HB2 -0.10 0.05 0.08 -0.04 3.06 3.05 2jpdA12 TYR 215 HB3 -0.07 -0.06 0.06 -0.04 2.98 2.87 2jpdA12 TYR 215 HD2 -0.03 0.10 0.05 -0.04 7.15 7.23 2jpdA12 TYR 215 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 2jpdA12 GLU 216 H -0.04 0.26 -0.47 -0.55 8.60 7.81 2jpdA12 GLU 216 HA -0.20 0.04 0.26 -0.75 4.29 3.63 2jpdA12 GLU 216 HB2 -0.04 0.10 -0.05 -0.04 2.09 2.06 2jpdA12 GLU 216 HB3 -0.05 0.07 0.16 -0.04 1.99 2.13 2jpdA12 GLU 216 HG2 -0.06 -0.04 0.08 -0.04 2.34 2.28 2jpdA12 GLU 216 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2jpdA12 GLN 217 H -0.30 0.32 -0.15 -0.55 8.47 7.79 2jpdA12 GLN 217 HA -0.10 0.00 0.15 -0.75 4.36 3.66 2jpdA12 GLN 217 HB2 -0.13 -0.01 0.00 -0.04 2.15 1.97 2jpdA12 GLN 217 HB3 -0.34 -0.05 0.05 -0.04 2.02 1.65 2jpdA12 GLN 217 HG2 -0.05 0.09 -0.49 -0.04 2.40 1.91 2jpdA12 GLN 217 HG3 -0.06 -0.00 -0.06 -0.04 2.39 2.22 2jpdA12 GLN 217 HE21 0.05 0.06 -0.14 -0.04 6.97 6.90 2jpdA12 GLN 217 HE22 0.04 -0.07 -0.08 -0.04 7.69 7.54 2jpdA12 LYS 218 H -0.07 0.09 0.17 -0.55 8.42 8.06 2jpdA12 LYS 218 HA -0.01 0.16 0.78 -0.75 4.32 4.50 2jpdA12 LYS 218 HB2 0.03 0.05 0.05 -0.04 1.87 1.95 2jpdA12 LYS 218 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 2jpdA12 LYS 218 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2jpdA12 LYS 218 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2jpdA12 LYS 218 HD2 -0.01 0.07 0.09 -0.04 1.69 1.80 2jpdA12 LYS 218 HD3 -0.02 -0.09 0.16 -0.04 1.68 1.69 2jpdA12 LYS 218 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2jpdA12 LYS 218 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2jpdA12 PRO 219 HA 0.13 0.11 0.20 -0.51 4.44 4.37 2jpdA12 PRO 219 HB2 0.10 0.00 0.03 -0.04 2.28 2.37 2jpdA12 PRO 219 HB3 0.24 0.02 -0.01 -0.04 2.02 2.23 2jpdA12 PRO 219 HG2 0.10 0.04 0.03 -0.04 2.03 2.15 2jpdA12 PRO 219 HG3 0.17 0.01 0.00 -0.04 2.03 2.17 2jpdA12 PRO 219 HD2 0.11 0.08 0.16 -0.04 3.68 3.98 2jpdA12 PRO 219 HD3 0.30 0.25 0.13 -0.04 3.65 4.30