============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 21 1.000 -7.407 10.101 4.730 -99.200 -91.000 TYR 26 0.840 9.044 0.269 4.906 -99.200 -91.000 PHE 36 1.000 -5.600 0.677 -4.309 -99.200 -91.000 TYR 39 0.840 -8.237 -4.068 -6.247 -99.200 -91.000 TYR 49 0.840 6.195 9.997 -0.944 -99.200 -91.000 PHE 59 1.000 -1.694 12.690 4.579 -99.200 -91.000 PHE 61 1.000 -4.395 13.387 -1.501 -99.200 -91.000 TYR 63 0.840 -5.643 12.258 -8.694 -99.200 -91.000 PHE 64 1.000 -8.977 3.574 -9.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqcA12 GLY 103 HA2 -0.15 -0.04 0.16 -0.51 4.01 3.47 2cqcA12 GLY 103 HA3 -0.30 -0.08 0.18 -0.51 4.01 3.29 2cqcA12 SER 104 H -0.25 0.22 0.12 -0.55 8.46 8.01 2cqcA12 SER 104 HA -0.11 0.05 0.45 -0.75 4.49 4.13 2cqcA12 SER 104 HB2 -0.08 0.15 -0.20 -0.04 3.95 3.78 2cqcA12 SER 104 HB3 -0.07 -0.02 -0.10 -0.04 3.93 3.70 2cqcA12 SER 105 H -0.06 0.07 0.13 -0.55 8.46 8.06 2cqcA12 SER 105 HA -0.05 0.11 0.48 -0.75 4.49 4.26 2cqcA12 SER 105 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.02 2cqcA12 SER 105 HB3 -0.03 0.07 0.07 -0.04 3.93 3.99 2cqcA12 GLY 106 H -0.02 0.06 0.20 -0.55 8.43 8.12 2cqcA12 GLY 106 HA2 -0.02 0.01 0.36 -0.51 4.01 3.86 2cqcA12 GLY 106 HA3 -0.02 0.04 0.32 -0.51 4.01 3.85 2cqcA12 SER 107 H -0.02 0.08 0.12 -0.55 8.46 8.09 2cqcA12 SER 107 HA -0.02 0.05 0.45 -0.75 4.49 4.22 2cqcA12 SER 107 HB2 -0.01 0.00 0.20 -0.04 3.95 4.10 2cqcA12 SER 107 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 2cqcA12 SER 108 H -0.02 0.41 0.40 -0.55 8.46 8.71 2cqcA12 SER 108 HA -0.01 0.18 0.83 -0.75 4.49 4.73 2cqcA12 SER 108 HB2 -0.02 0.09 -0.01 -0.04 3.95 3.98 2cqcA12 SER 108 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.81 2cqcA12 GLY 109 H -0.01 0.21 0.02 -0.55 8.43 8.11 2cqcA12 GLY 109 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2cqcA12 GLY 109 HA3 -0.01 0.12 0.68 -0.51 4.01 4.28 2cqcA12 ASN 110 H -0.01 0.32 0.05 -0.55 8.53 8.34 2cqcA12 ASN 110 HA -0.01 0.12 0.40 -0.75 4.76 4.52 2cqcA12 ASN 110 HB2 -0.01 -0.08 0.13 -0.04 2.88 2.88 2cqcA12 ASN 110 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.75 2cqcA12 ASN 110 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2cqcA12 ASN 110 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2cqcA12 ARG 111 H -0.01 0.08 -0.21 -0.55 8.46 7.77 2cqcA12 ARG 111 HA -0.01 -0.00 0.17 -0.75 4.34 3.74 2cqcA12 ARG 111 HB2 -0.01 0.04 0.05 -0.04 1.90 1.94 2cqcA12 ARG 111 HB3 -0.01 -0.04 -0.29 -0.04 1.80 1.42 2cqcA12 ARG 111 HG2 -0.01 0.09 -0.80 -0.04 1.67 0.91 2cqcA12 ARG 111 HG3 -0.01 0.12 -0.08 -0.04 1.67 1.66 2cqcA12 ARG 111 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 2cqcA12 ARG 111 HD3 -0.01 -0.00 -0.08 -0.04 3.22 3.09 2cqcA12 ALA 112 H -0.01 -0.12 -0.50 -0.55 8.40 7.22 2cqcA12 ALA 112 HA -0.01 0.20 0.52 -0.75 4.34 4.30 2cqcA12 ALA 112 HB3 -0.01 -0.02 -0.00 -0.04 1.41 1.34 2cqcA12 ASN 113 H -0.01 -0.07 -0.06 -0.55 8.53 7.85 2cqcA12 ASN 113 HA -0.01 0.09 0.34 -0.75 4.76 4.43 2cqcA12 ASN 113 HB2 -0.01 0.03 -0.07 -0.04 2.88 2.79 2cqcA12 ASN 113 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 2cqcA12 ASN 113 HD21 -0.02 0.01 0.03 -0.04 7.03 7.02 2cqcA12 ASN 113 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.68 2cqcA12 PRO 114 HA -0.00 0.12 0.40 -0.51 4.44 4.46 2cqcA12 PRO 114 HB2 0.00 0.01 0.13 -0.04 2.28 2.37 2cqcA12 PRO 114 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2cqcA12 PRO 114 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 2cqcA12 PRO 114 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2cqcA12 PRO 114 HD2 -0.00 -0.01 0.16 -0.04 3.68 3.79 2cqcA12 PRO 114 HD3 -0.00 0.22 0.20 -0.04 3.65 4.03 2cqcA12 ASP 115 H -0.00 0.39 0.27 -0.55 8.40 8.52 2cqcA12 ASP 115 HA 0.00 0.19 0.87 -0.75 4.63 4.93 2cqcA12 ASP 115 HB2 0.00 0.08 -0.01 -0.04 2.71 2.75 2cqcA12 ASP 115 HB3 0.00 -0.05 -0.25 -0.04 2.70 2.36 2cqcA12 PRO 116 HA 0.01 0.14 0.37 -0.51 4.44 4.44 2cqcA12 PRO 116 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 2cqcA12 PRO 116 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 2cqcA12 PRO 116 HG2 0.01 -0.21 0.08 -0.04 2.03 1.87 2cqcA12 PRO 116 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 2cqcA12 PRO 116 HD2 0.01 0.17 0.26 -0.04 3.68 4.08 2cqcA12 PRO 116 HD3 0.01 0.26 0.21 -0.04 3.65 4.08 2cqcA12 ASN 117 H 0.01 0.07 -0.83 -0.55 8.53 7.23 2cqcA12 ASN 117 HA 0.01 0.07 0.20 -0.75 4.76 4.29 2cqcA12 ASN 117 HB2 0.00 0.06 -0.03 -0.04 2.88 2.87 2cqcA12 ASN 117 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.84 2cqcA12 ASN 117 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.85 2cqcA12 ASN 117 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 2cqcA12 CYS 118 H 0.01 -0.09 -0.42 -0.55 8.50 7.46 2cqcA12 CYS 118 HA 0.04 0.17 0.85 -0.75 4.58 4.88 2cqcA12 CYS 118 HB2 0.02 0.18 -0.15 -0.04 2.97 2.99 2cqcA12 CYS 118 HB3 0.02 -0.04 -0.04 -0.04 2.97 2.87 2cqcA12 CYS 119 H 0.00 -0.03 0.05 -0.55 8.50 7.97 2cqcA12 CYS 119 HA -0.09 0.05 0.47 -0.75 4.58 4.26 2cqcA12 CYS 119 HB2 -0.04 -0.01 0.11 -0.04 2.97 2.99 2cqcA12 CYS 119 HB3 0.00 0.03 0.14 -0.04 2.97 3.10 2cqcA12 LEU 120 H -0.04 0.27 0.32 -0.55 8.37 8.38 2cqcA12 LEU 120 HA 0.07 0.20 0.92 -0.75 4.35 4.78 2cqcA12 LEU 120 HB2 0.18 0.04 0.01 -0.04 1.64 1.83 2cqcA12 LEU 120 HB3 0.09 0.15 0.23 -0.04 1.64 2.06 2cqcA12 LEU 120 HG 0.11 -0.05 -0.18 -0.04 1.64 1.49 2cqcA12 LEU 120 HD13 0.11 0.01 -0.07 -0.04 0.93 0.93 2cqcA12 LEU 120 HD23 0.37 -0.01 -0.10 -0.04 0.89 1.10 2cqcA12 GLY 121 H 0.09 0.58 0.31 -0.55 8.43 8.86 2cqcA12 GLY 121 HA2 -0.05 0.16 1.14 -0.51 4.01 4.76 2cqcA12 GLY 121 HA3 0.10 -0.02 0.31 -0.51 4.01 3.90 2cqcA12 VAL 122 H -0.08 0.47 0.30 -0.55 8.24 8.37 2cqcA12 VAL 122 HA 0.17 0.22 0.98 -0.75 4.13 4.75 2cqcA12 VAL 122 HB -0.03 -0.10 0.09 -0.04 2.12 2.03 2cqcA12 VAL 122 HG13 0.12 0.03 -0.05 -0.04 0.97 1.03 2cqcA12 VAL 122 HG23 0.09 -0.04 -0.12 -0.04 0.95 0.84 2cqcA12 PHE 123 H 0.30 0.41 0.18 -0.55 8.34 8.68 2cqcA12 PHE 123 HA 0.03 0.11 0.88 -0.75 4.62 4.88 2cqcA12 PHE 123 HB2 -0.01 0.00 -0.05 -0.04 3.15 3.05 2cqcA12 PHE 123 HB3 0.01 -0.06 0.03 -0.04 3.06 3.00 2cqcA12 PHE 123 HD2 -0.05 0.01 -0.27 -0.04 7.28 6.93 2cqcA12 PHE 123 HE2 -0.15 0.01 -0.13 -0.04 7.38 7.07 2cqcA12 PHE 123 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 2cqcA12 GLY 124 H 0.19 0.04 -0.01 -0.55 8.43 8.10 2cqcA12 GLY 124 HA2 0.07 -0.00 0.39 -0.51 4.01 3.96 2cqcA12 GLY 124 HA3 0.08 -0.01 0.39 -0.51 4.01 3.96 2cqcA12 LEU 125 H -0.01 0.01 0.12 -0.55 8.37 7.95 2cqcA12 LEU 125 HA -0.00 0.22 0.73 -0.75 4.35 4.54 2cqcA12 LEU 125 HB2 -0.09 -0.07 -0.06 -0.04 1.64 1.38 2cqcA12 LEU 125 HB3 -0.06 -0.10 -0.04 -0.04 1.64 1.39 2cqcA12 LEU 125 HG -0.04 0.12 -0.40 -0.04 1.64 1.29 2cqcA12 LEU 125 HD13 -0.16 -0.05 -0.35 -0.04 0.93 0.33 2cqcA12 LEU 125 HD23 0.01 -0.03 -0.11 -0.04 0.89 0.72 2cqcA12 SER 126 H -0.05 0.08 -0.01 -0.55 8.46 7.93 2cqcA12 SER 126 HA -0.08 0.08 0.35 -0.75 4.49 4.08 2cqcA12 SER 126 HB2 -0.10 0.15 0.08 -0.04 3.95 4.04 2cqcA12 SER 126 HB3 -0.12 -0.04 -0.05 -0.04 3.93 3.68 2cqcA12 LEU 127 H -0.15 0.12 0.11 -0.55 8.37 7.90 2cqcA12 LEU 127 HA -0.02 0.12 0.33 -0.75 4.35 4.02 2cqcA12 LEU 127 HB2 -0.28 -0.08 0.16 -0.04 1.64 1.39 2cqcA12 LEU 127 HB3 0.12 -0.00 0.03 -0.04 1.64 1.75 2cqcA12 LEU 127 HG -0.05 0.00 0.12 -0.04 1.64 1.67 2cqcA12 LEU 127 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 2cqcA12 LEU 127 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 2cqcA12 TYR 128 H -0.69 0.11 -0.19 -0.55 8.29 6.97 2cqcA12 TYR 128 HA 0.03 -0.01 1.02 -0.75 4.56 4.84 2cqcA12 TYR 128 HB2 0.03 0.01 -0.04 -0.04 3.06 3.01 2cqcA12 TYR 128 HB3 0.02 0.00 -0.01 -0.04 2.98 2.95 2cqcA12 TYR 128 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.10 2cqcA12 TYR 128 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 2cqcA12 THR 129 H 0.08 0.24 0.07 -0.55 8.28 8.11 2cqcA12 THR 129 HA 0.06 0.12 0.86 -0.75 4.39 4.67 2cqcA12 THR 129 HB -0.05 0.01 -0.05 -0.04 4.32 4.19 2cqcA12 THR 129 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2cqcA12 THR 130 H 0.08 0.14 0.12 -0.55 8.28 8.07 2cqcA12 THR 130 HA 0.19 0.29 0.89 -0.75 4.39 5.00 2cqcA12 THR 130 HB 0.09 -0.05 0.09 -0.04 4.32 4.41 2cqcA12 THR 130 HG23 0.11 0.05 -0.11 -0.04 1.22 1.23 2cqcA12 GLU 131 H 0.12 0.24 0.14 -0.55 8.60 8.55 2cqcA12 GLU 131 HA -0.01 0.05 0.27 -0.75 4.29 3.85 2cqcA12 GLU 131 HB2 0.04 -0.03 0.15 -0.04 2.09 2.20 2cqcA12 GLU 131 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 2cqcA12 GLU 131 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.12 2cqcA12 GLU 131 HG3 0.09 -0.08 0.14 -0.04 2.34 2.46 2cqcA12 ARG 132 H 0.04 0.07 -0.23 -0.55 8.46 7.79 2cqcA12 ARG 132 HA 0.02 0.10 0.31 -0.75 4.34 4.01 2cqcA12 ARG 132 HB2 0.03 -0.09 0.05 -0.04 1.90 1.86 2cqcA12 ARG 132 HB3 0.03 0.09 -0.07 -0.04 1.80 1.80 2cqcA12 ARG 132 HG2 0.02 0.06 0.02 -0.04 1.67 1.72 2cqcA12 ARG 132 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2cqcA12 ARG 132 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2cqcA12 ARG 132 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 2cqcA12 ASP 133 H 0.04 0.01 -0.23 -0.55 8.40 7.68 2cqcA12 ASP 133 HA 0.05 0.06 0.33 -0.75 4.63 4.31 2cqcA12 ASP 133 HB2 0.05 0.08 0.20 -0.04 2.71 3.00 2cqcA12 ASP 133 HB3 0.05 0.07 0.02 -0.04 2.70 2.80 2cqcA12 LEU 134 H 0.04 0.30 -0.11 -0.55 8.37 8.06 2cqcA12 LEU 134 HA 0.20 0.06 0.35 -0.75 4.35 4.20 2cqcA12 LEU 134 HB2 -0.02 0.01 0.05 -0.04 1.64 1.63 2cqcA12 LEU 134 HB3 -0.09 0.03 -0.11 -0.04 1.64 1.43 2cqcA12 LEU 134 HG 0.04 -0.05 -0.07 -0.04 1.64 1.52 2cqcA12 LEU 134 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 2cqcA12 LEU 134 HD23 0.23 0.02 -0.08 -0.04 0.89 1.01 2cqcA12 ARG 135 H 0.01 0.60 -0.01 -0.55 8.46 8.50 2cqcA12 ARG 135 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 2cqcA12 ARG 135 HB2 -0.01 0.06 0.05 -0.04 1.90 1.96 2cqcA12 ARG 135 HB3 0.02 0.06 0.05 -0.04 1.80 1.89 2cqcA12 ARG 135 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2cqcA12 ARG 135 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.51 2cqcA12 ARG 135 HD2 0.04 0.01 -0.32 -0.04 3.22 2.91 2cqcA12 ARG 135 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 2cqcA12 GLU 136 H 0.06 0.63 -0.42 -0.55 8.60 8.32 2cqcA12 GLU 136 HA 0.05 -0.00 0.55 -0.75 4.29 4.13 2cqcA12 GLU 136 HB2 0.04 0.20 0.19 -0.04 2.09 2.49 2cqcA12 GLU 136 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 2cqcA12 GLU 136 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2cqcA12 GLU 136 HG3 0.03 0.18 0.05 -0.04 2.34 2.55 2cqcA12 VAL 137 H 0.12 0.53 0.16 -0.55 8.24 8.50 2cqcA12 VAL 137 HA -0.02 -0.01 0.44 -0.75 4.13 3.79 2cqcA12 VAL 137 HB 0.27 0.01 0.17 -0.04 2.12 2.53 2cqcA12 VAL 137 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.82 2cqcA12 VAL 137 HG23 0.06 0.04 0.02 -0.04 0.95 1.02 2cqcA12 PHE 138 H 0.38 0.56 -0.29 -0.55 8.34 8.44 2cqcA12 PHE 138 HA 0.24 0.15 0.67 -0.75 4.62 4.93 2cqcA12 PHE 138 HB2 0.13 0.02 -0.04 -0.04 3.15 3.23 2cqcA12 PHE 138 HB3 0.38 -0.03 -0.06 -0.04 3.06 3.30 2cqcA12 PHE 138 HD2 0.28 0.05 -0.11 -0.04 7.28 7.46 2cqcA12 PHE 138 HE2 0.12 -0.04 -0.14 -0.04 7.38 7.28 2cqcA12 PHE 138 HZ 0.09 0.00 -0.15 -0.04 7.32 7.22 2cqcA12 SER 139 H 0.17 0.45 -0.04 -0.55 8.46 8.50 2cqcA12 SER 139 HA 0.15 0.09 0.46 -0.75 4.49 4.44 2cqcA12 SER 139 HB2 0.07 0.17 0.27 -0.04 3.95 4.42 2cqcA12 SER 139 HB3 0.03 0.05 0.18 -0.04 3.93 4.14 2cqcA12 LYS 140 H -0.10 0.29 -0.37 -0.55 8.42 7.68 2cqcA12 LYS 140 HA -0.07 -0.05 0.28 -0.75 4.32 3.73 2cqcA12 LYS 140 HB2 -0.19 -0.06 0.03 -0.04 1.87 1.61 2cqcA12 LYS 140 HB3 -0.19 -0.00 0.07 -0.04 1.79 1.63 2cqcA12 LYS 140 HG2 -0.77 0.20 -0.05 -0.04 1.46 0.80 2cqcA12 LYS 140 HG3 -0.99 0.04 -0.18 -0.04 1.46 0.30 2cqcA12 LYS 140 HD2 -0.28 -0.08 0.04 -0.04 1.69 1.33 2cqcA12 LYS 140 HD3 -0.66 0.08 0.07 -0.04 1.68 1.13 2cqcA12 LYS 140 HE2 -0.13 -0.03 0.01 -0.04 2.99 2.79 2cqcA12 LYS 140 HE3 -0.27 0.02 -0.07 -0.04 2.99 2.62 2cqcA12 TYR 141 H -0.29 0.43 -0.39 -0.55 8.29 7.50 2cqcA12 TYR 141 HA 0.01 -0.04 0.45 -0.75 4.56 4.23 2cqcA12 TYR 141 HB2 0.13 0.05 0.13 -0.04 3.06 3.33 2cqcA12 TYR 141 HB3 0.01 -0.12 -0.05 -0.04 2.98 2.78 2cqcA12 TYR 141 HD2 0.01 -0.06 0.06 -0.04 7.15 7.12 2cqcA12 TYR 141 HE2 -0.44 -0.07 0.02 -0.04 6.85 6.32 2cqcA12 GLY 142 H 0.28 0.33 0.06 -0.55 8.43 8.56 2cqcA12 GLY 142 HA2 0.11 0.10 0.46 -0.51 4.01 4.17 2cqcA12 GLY 142 HA3 0.15 -0.06 0.28 -0.51 4.01 3.87 2cqcA12 PRO 143 HA 0.10 0.07 0.47 -0.51 4.44 4.57 2cqcA12 PRO 143 HB2 0.08 0.03 0.11 -0.04 2.28 2.47 2cqcA12 PRO 143 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 2cqcA12 PRO 143 HG2 0.11 -0.06 0.15 -0.04 2.03 2.19 2cqcA12 PRO 143 HG3 0.07 0.02 0.11 -0.04 2.03 2.19 2cqcA12 PRO 143 HD2 0.11 0.07 0.19 -0.04 3.68 4.01 2cqcA12 PRO 143 HD3 0.08 0.16 0.18 -0.04 3.65 4.03 2cqcA12 ILE 144 H 0.14 0.26 0.29 -0.55 8.25 8.38 2cqcA12 ILE 144 HA 0.05 -0.01 0.35 -0.75 4.18 3.83 2cqcA12 ILE 144 HB -0.00 -0.03 0.01 -0.04 1.89 1.82 2cqcA12 ILE 144 HG12 0.10 -0.02 -0.08 -0.04 1.49 1.45 2cqcA12 ILE 144 HG13 0.21 0.24 0.06 -0.04 1.21 1.68 2cqcA12 ILE 144 HG23 -0.30 -0.03 -0.14 -0.04 0.93 0.42 2cqcA12 ILE 144 HD13 0.11 -0.07 0.04 -0.04 0.88 0.92 2cqcA12 ALA 145 H -0.13 0.33 0.22 -0.55 8.40 8.28 2cqcA12 ALA 145 HA 0.02 0.14 0.54 -0.75 4.34 4.29 2cqcA12 ALA 145 HB3 0.05 -0.04 -0.21 -0.04 1.41 1.17 2cqcA12 ASP 146 H -0.06 0.32 0.14 -0.55 8.40 8.25 2cqcA12 ASP 146 HA -0.08 0.12 0.56 -0.75 4.63 4.48 2cqcA12 ASP 146 HB2 -0.33 -0.06 -0.05 -0.04 2.71 2.23 2cqcA12 ASP 146 HB3 -0.22 0.01 -0.02 -0.04 2.70 2.43 2cqcA12 VAL 147 H -0.06 0.22 0.14 -0.55 8.24 7.98 2cqcA12 VAL 147 HA -0.01 0.26 1.12 -0.75 4.13 4.75 2cqcA12 VAL 147 HB -0.05 -0.05 0.12 -0.04 2.12 2.10 2cqcA12 VAL 147 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.69 2cqcA12 VAL 147 HG23 -0.14 -0.01 -0.18 -0.04 0.95 0.58 2cqcA12 SER 148 H 0.09 0.73 0.25 -0.55 8.46 8.99 2cqcA12 SER 148 HA 0.03 0.12 0.98 -0.75 4.49 4.87 2cqcA12 SER 148 HB2 0.19 0.02 0.16 -0.04 3.95 4.29 2cqcA12 SER 148 HB3 0.08 0.03 0.03 -0.04 3.93 4.03 2cqcA12 ILE 149 H -0.05 0.12 0.11 -0.55 8.25 7.88 2cqcA12 ILE 149 HA -0.23 0.07 0.86 -0.75 4.18 4.13 2cqcA12 ILE 149 HB -0.45 -0.05 0.05 -0.04 1.89 1.40 2cqcA12 ILE 149 HG12 -0.17 0.06 -0.19 -0.04 1.49 1.15 2cqcA12 ILE 149 HG13 -0.10 -0.11 -0.20 -0.04 1.21 0.76 2cqcA12 ILE 149 HG23 -0.49 0.08 -0.14 -0.04 0.93 0.33 2cqcA12 ILE 149 HD13 -0.06 0.04 -0.56 -0.04 0.88 0.26 2cqcA12 VAL 150 H -0.47 0.47 0.38 -0.55 8.24 8.07 2cqcA12 VAL 150 HA -0.22 0.11 0.74 -0.75 4.13 4.00 2cqcA12 VAL 150 HB -1.25 0.01 0.25 -0.04 2.12 1.08 2cqcA12 VAL 150 HG13 -0.25 0.03 -0.10 -0.04 0.97 0.61 2cqcA12 VAL 150 HG23 0.16 0.01 -0.06 -0.04 0.95 1.02 2cqcA12 TYR 151 H -0.04 0.19 0.22 -0.55 8.29 8.11 2cqcA12 TYR 151 HA -0.11 -0.02 0.97 -0.75 4.56 4.64 2cqcA12 TYR 151 HB2 -0.04 -0.02 0.02 -0.04 3.06 2.98 2cqcA12 TYR 151 HB3 -0.04 0.31 0.05 -0.04 2.98 3.26 2cqcA12 TYR 151 HD2 -0.03 0.06 -0.02 -0.04 7.15 7.12 2cqcA12 TYR 151 HE2 -0.02 -0.02 0.03 -0.04 6.85 6.80 2cqcA12 ASP 152 H 0.08 0.49 0.07 -0.55 8.40 8.48 2cqcA12 ASP 152 HA 0.03 -0.07 0.43 -0.75 4.63 4.27 2cqcA12 ASP 152 HB2 0.04 0.28 -0.03 -0.04 2.71 2.96 2cqcA12 ASP 152 HB3 0.04 -0.18 0.00 -0.04 2.70 2.51 2cqcA12 GLN 153 H 0.05 0.07 0.16 -0.55 8.47 8.20 2cqcA12 GLN 153 HA 0.04 0.07 0.32 -0.75 4.36 4.04 2cqcA12 GLN 153 HB2 0.03 -0.13 0.16 -0.04 2.15 2.17 2cqcA12 GLN 153 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 2cqcA12 GLN 153 HG2 0.04 0.04 0.08 -0.04 2.40 2.51 2cqcA12 GLN 153 HG3 0.05 -0.00 0.13 -0.04 2.39 2.53 2cqcA12 GLN 153 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 2cqcA12 GLN 153 HE22 0.03 -0.01 0.02 -0.04 7.69 7.70 2cqcA12 GLN 154 H 0.03 -0.07 -0.15 -0.55 8.47 7.73 2cqcA12 GLN 154 HA 0.01 0.15 0.64 -0.75 4.36 4.41 2cqcA12 GLN 154 HB2 0.02 -0.11 0.14 -0.04 2.15 2.16 2cqcA12 GLN 154 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2cqcA12 GLN 154 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 2cqcA12 GLN 154 HG3 0.02 -0.04 -0.05 -0.04 2.39 2.28 2cqcA12 GLN 154 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 2cqcA12 GLN 154 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 2cqcA12 SER 155 H 0.02 -0.06 -0.01 -0.55 8.46 7.87 2cqcA12 SER 155 HA 0.01 -0.05 0.35 -0.75 4.49 4.05 2cqcA12 SER 155 HB2 0.03 -0.03 0.05 -0.04 3.95 3.95 2cqcA12 SER 155 HB3 0.03 -0.01 -0.04 -0.04 3.93 3.87 2cqcA12 ARG 156 H 0.01 -0.00 0.20 -0.55 8.46 8.11 2cqcA12 ARG 156 HA -0.01 0.21 0.50 -0.75 4.34 4.29 2cqcA12 ARG 156 HB2 -0.01 -0.10 0.17 -0.04 1.90 1.92 2cqcA12 ARG 156 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 2cqcA12 ARG 156 HG2 -0.02 0.06 0.07 -0.04 1.67 1.74 2cqcA12 ARG 156 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.59 2cqcA12 ARG 156 HD2 -0.07 -0.07 0.03 -0.04 3.22 3.07 2cqcA12 ARG 156 HD3 -0.06 0.14 0.05 -0.04 3.22 3.31 2cqcA12 ARG 157 H 0.04 -0.08 -0.05 -0.55 8.46 7.82 2cqcA12 ARG 157 HA 0.13 -0.06 0.33 -0.75 4.34 3.99 2cqcA12 ARG 157 HB2 0.07 -0.02 -0.02 -0.04 1.90 1.88 2cqcA12 ARG 157 HB3 0.11 0.31 0.07 -0.04 1.80 2.25 2cqcA12 ARG 157 HG2 0.11 -0.03 -0.00 -0.04 1.67 1.70 2cqcA12 ARG 157 HG3 0.06 -0.09 0.05 -0.04 1.67 1.65 2cqcA12 ARG 157 HD2 0.09 0.04 -0.02 -0.04 3.22 3.30 2cqcA12 ARG 157 HD3 0.22 -0.04 -0.13 -0.04 3.22 3.23 2cqcA12 SER 158 H 0.11 0.13 0.37 -0.55 8.46 8.52 2cqcA12 SER 158 HA 0.04 0.06 0.63 -0.75 4.49 4.47 2cqcA12 SER 158 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 2cqcA12 SER 158 HB3 -0.05 0.19 0.07 -0.04 3.93 4.10 2cqcA12 ARG 159 H -0.30 0.73 0.45 -0.55 8.46 8.79 2cqcA12 ARG 159 HA -0.08 0.07 0.47 -0.75 4.34 4.05 2cqcA12 ARG 159 HB2 -0.78 0.18 0.07 -0.04 1.90 1.32 2cqcA12 ARG 159 HB3 -0.39 -0.06 -0.05 -0.04 1.80 1.26 2cqcA12 ARG 159 HG2 -0.09 -0.06 -0.62 -0.04 1.67 0.86 2cqcA12 ARG 159 HG3 -0.17 0.05 -0.40 -0.04 1.67 1.11 2cqcA12 ARG 159 HD2 0.13 0.00 -0.04 -0.04 3.22 3.27 2cqcA12 ARG 159 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 2cqcA12 GLY 160 H -0.41 0.19 0.02 -0.55 8.43 7.68 2cqcA12 GLY 160 HA2 -0.09 0.08 0.22 -0.51 4.01 3.71 2cqcA12 GLY 160 HA3 0.00 0.18 0.74 -0.51 4.01 4.42 2cqcA12 PHE 161 H -0.78 0.10 0.07 -0.55 8.34 7.19 2cqcA12 PHE 161 HA -0.48 0.39 1.03 -0.75 4.62 4.80 2cqcA12 PHE 161 HB2 -1.07 0.06 -0.03 -0.04 3.15 2.07 2cqcA12 PHE 161 HB3 -1.07 -0.02 0.02 -0.04 3.06 1.95 2cqcA12 PHE 161 HD2 -0.32 -0.00 -0.11 -0.04 7.28 6.80 2cqcA12 PHE 161 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.30 2cqcA12 PHE 161 HZ -0.02 0.02 -0.04 -0.04 7.32 7.23 2cqcA12 ALA 162 H -0.42 0.81 0.35 -0.55 8.40 8.59 2cqcA12 ALA 162 HA -0.38 0.06 0.85 -0.75 4.34 4.11 2cqcA12 ALA 162 HB3 -0.21 -0.00 -0.11 -0.04 1.41 1.04 2cqcA12 PHE 163 H 0.08 0.65 0.31 -0.55 8.34 8.83 2cqcA12 PHE 163 HA -0.06 0.22 1.09 -0.75 4.62 5.12 2cqcA12 PHE 163 HB2 0.15 -0.04 0.17 -0.04 3.15 3.38 2cqcA12 PHE 163 HB3 -0.08 0.06 0.04 -0.04 3.06 3.04 2cqcA12 PHE 163 HD2 -0.00 0.13 0.02 -0.04 7.28 7.38 2cqcA12 PHE 163 HE2 0.05 0.00 -0.09 -0.04 7.38 7.31 2cqcA12 PHE 163 HZ 0.09 -0.00 -0.08 -0.04 7.32 7.29 2cqcA12 VAL 164 H -0.03 0.71 0.33 -0.55 8.24 8.70 2cqcA12 VAL 164 HA -0.06 0.11 1.09 -0.75 4.13 4.52 2cqcA12 VAL 164 HB -0.17 -0.00 0.07 -0.04 2.12 1.98 2cqcA12 VAL 164 HG13 -0.62 0.02 -0.14 -0.04 0.97 0.19 2cqcA12 VAL 164 HG23 -0.39 -0.03 -0.26 -0.04 0.95 0.22 2cqcA12 TYR 165 H 0.15 0.75 0.40 -0.55 8.29 9.04 2cqcA12 TYR 165 HA -0.03 0.13 0.84 -0.75 4.56 4.75 2cqcA12 TYR 165 HB2 -0.09 -0.07 0.22 -0.04 3.06 3.08 2cqcA12 TYR 165 HB3 -0.03 0.06 0.05 -0.04 2.98 3.02 2cqcA12 TYR 165 HD2 -0.03 0.07 -0.06 -0.04 7.15 7.09 2cqcA12 TYR 165 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72 2cqcA12 PHE 166 H 0.16 0.25 0.17 -0.55 8.34 8.36 2cqcA12 PHE 166 HA 0.08 0.07 0.88 -0.75 4.62 4.90 2cqcA12 PHE 166 HB2 0.04 0.09 -0.09 -0.04 3.15 3.15 2cqcA12 PHE 166 HB3 0.05 -0.08 -0.11 -0.04 3.06 2.88 2cqcA12 PHE 166 HD2 0.06 0.00 -0.13 -0.04 7.28 7.17 2cqcA12 PHE 166 HE2 0.14 0.01 -0.16 -0.04 7.38 7.33 2cqcA12 PHE 166 HZ 0.37 0.00 -0.10 -0.04 7.32 7.56 2cqcA12 GLU 167 H 0.32 0.18 0.10 -0.55 8.60 8.65 2cqcA12 GLU 167 HA 0.11 0.11 0.47 -0.75 4.29 4.22 2cqcA12 GLU 167 HB2 0.12 -0.06 0.20 -0.04 2.09 2.31 2cqcA12 GLU 167 HB3 0.08 0.00 0.02 -0.04 1.99 2.05 2cqcA12 GLU 167 HG2 0.08 0.00 0.04 -0.04 2.34 2.42 2cqcA12 GLU 167 HG3 0.08 0.00 0.03 -0.04 2.34 2.41 2cqcA12 ASN 168 H 0.09 0.07 0.09 -0.55 8.53 8.23 2cqcA12 ASN 168 HA 0.05 0.31 0.84 -0.75 4.76 5.21 2cqcA12 ASN 168 HB2 0.03 -0.06 0.04 -0.04 2.88 2.84 2cqcA12 ASN 168 HB3 0.02 -0.06 0.12 -0.04 2.79 2.83 2cqcA12 ASN 168 HD21 0.02 -0.05 0.09 -0.04 7.03 7.05 2cqcA12 ASN 168 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 2cqcA12 VAL 169 H 0.02 0.22 0.15 -0.55 8.24 8.07 2cqcA12 VAL 169 HA 0.01 0.21 0.47 -0.75 4.13 4.07 2cqcA12 VAL 169 HB -0.00 -0.15 0.18 -0.04 2.12 2.10 2cqcA12 VAL 169 HG13 -0.01 0.02 0.04 -0.04 0.97 0.98 2cqcA12 VAL 169 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 2cqcA12 ASP 170 H -0.02 0.10 -0.11 -0.55 8.40 7.83 2cqcA12 ASP 170 HA -0.05 0.08 0.40 -0.75 4.63 4.30 2cqcA12 ASP 170 HB2 -0.02 0.05 0.10 -0.04 2.71 2.79 2cqcA12 ASP 170 HB3 -0.02 -0.05 0.05 -0.04 2.70 2.64 2cqcA12 ASP 171 H -0.05 0.02 -0.31 -0.55 8.40 7.51 2cqcA12 ASP 171 HA -0.13 0.07 0.30 -0.75 4.63 4.13 2cqcA12 ASP 171 HB2 0.01 -0.12 0.17 -0.04 2.71 2.73 2cqcA12 ASP 171 HB3 0.00 0.09 0.06 -0.04 2.70 2.81 2cqcA12 ALA 172 H -0.20 0.44 -0.51 -0.55 8.40 7.57 2cqcA12 ALA 172 HA -1.28 0.06 0.55 -0.75 4.34 2.92 2cqcA12 ALA 172 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 2cqcA12 LYS 173 H -0.14 0.50 0.11 -0.55 8.42 8.34 2cqcA12 LYS 173 HA -0.08 -0.02 0.32 -0.75 4.32 3.78 2cqcA12 LYS 173 HB2 -0.09 0.15 0.22 -0.04 1.87 2.11 2cqcA12 LYS 173 HB3 -0.07 -0.02 -0.02 -0.04 1.79 1.63 2cqcA12 LYS 173 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.39 2cqcA12 LYS 173 HG3 -0.05 0.10 -0.07 -0.04 1.46 1.39 2cqcA12 LYS 173 HD2 -0.04 -0.07 0.00 -0.04 1.69 1.54 2cqcA12 LYS 173 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2cqcA12 LYS 173 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2cqcA12 LYS 173 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2cqcA12 GLU 174 H -0.17 0.41 -0.27 -0.55 8.60 8.02 2cqcA12 GLU 174 HA -0.13 -0.01 0.29 -0.75 4.29 3.68 2cqcA12 GLU 174 HB2 -0.09 0.02 0.02 -0.04 2.09 2.00 2cqcA12 GLU 174 HB3 -0.10 -0.02 0.03 -0.04 1.99 1.86 2cqcA12 GLU 174 HG2 -0.33 -0.01 -0.16 -0.04 2.34 1.80 2cqcA12 GLU 174 HG3 -0.16 -0.03 -0.20 -0.04 2.34 1.90 2cqcA12 ALA 175 H -0.28 0.46 -0.50 -0.55 8.40 7.54 2cqcA12 ALA 175 HA -0.67 0.13 0.55 -0.75 4.34 3.60 2cqcA12 ALA 175 HB3 0.06 0.01 -0.02 -0.04 1.41 1.43 2cqcA12 LYS 176 H -0.08 0.60 0.04 -0.55 8.42 8.43 2cqcA12 LYS 176 HA 0.02 -0.07 0.24 -0.75 4.32 3.76 2cqcA12 LYS 176 HB2 -0.05 0.08 0.04 -0.04 1.87 1.90 2cqcA12 LYS 176 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.64 2cqcA12 LYS 176 HG2 0.04 -0.05 -0.10 -0.04 1.46 1.31 2cqcA12 LYS 176 HG3 -0.04 0.01 -0.55 -0.04 1.46 0.84 2cqcA12 LYS 176 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.51 2cqcA12 LYS 176 HD3 0.02 0.02 -0.20 -0.04 1.68 1.48 2cqcA12 LYS 176 HE2 -0.02 0.08 -0.10 -0.04 2.99 2.91 2cqcA12 LYS 176 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.82 2cqcA12 GLU 177 H -0.12 0.40 -0.81 -0.55 8.60 7.53 2cqcA12 GLU 177 HA -0.05 0.07 0.77 -0.75 4.29 4.32 2cqcA12 GLU 177 HB2 -0.06 -0.04 0.00 -0.04 2.09 1.95 2cqcA12 GLU 177 HB3 -0.06 -0.06 -0.03 -0.04 1.99 1.80 2cqcA12 GLU 177 HG2 -0.12 0.21 -0.07 -0.04 2.34 2.32 2cqcA12 GLU 177 HG3 -0.12 0.09 -0.04 -0.04 2.34 2.23 2cqcA12 ARG 178 H -0.22 0.26 0.00 -0.55 8.46 7.96 2cqcA12 ARG 178 HA -0.09 0.08 0.63 -0.75 4.34 4.21 2cqcA12 ARG 178 HB2 -0.56 0.29 0.33 -0.04 1.90 1.92 2cqcA12 ARG 178 HB3 -0.20 -0.06 0.27 -0.04 1.80 1.77 2cqcA12 ARG 178 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.60 2cqcA12 ARG 178 HG3 -0.10 -0.02 0.06 -0.04 1.67 1.56 2cqcA12 ARG 178 HD2 0.07 0.04 0.06 -0.04 3.22 3.35 2cqcA12 ARG 178 HD3 0.17 -0.04 0.05 -0.04 3.22 3.37 2cqcA12 ALA 179 H -0.09 0.08 -0.95 -0.55 8.40 6.89 2cqcA12 ALA 179 HA -0.09 0.14 0.73 -0.75 4.34 4.36 2cqcA12 ALA 179 HB3 0.02 -0.02 -0.29 -0.04 1.41 1.07 2cqcA12 ASN 180 H -0.01 0.21 -0.07 -0.55 8.53 8.11 2cqcA12 ASN 180 HA 0.02 -0.23 0.43 -0.75 4.76 4.23 2cqcA12 ASN 180 HB2 -0.01 -0.07 0.09 -0.04 2.88 2.86 2cqcA12 ASN 180 HB3 -0.00 0.04 0.24 -0.04 2.79 3.02 2cqcA12 ASN 180 HD21 -0.02 0.08 0.08 -0.04 7.03 7.13 2cqcA12 ASN 180 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2cqcA12 GLY 181 H 0.02 -0.10 0.40 -0.55 8.43 8.21 2cqcA12 GLY 181 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2cqcA12 GLY 181 HA3 0.01 -0.10 0.38 -0.51 4.01 3.79 2cqcA12 MET 182 H 0.02 0.43 0.13 -0.55 8.47 8.50 2cqcA12 MET 182 HA 0.00 0.12 0.92 -0.75 4.52 4.80 2cqcA12 MET 182 HB2 -0.00 -0.05 -0.03 -0.04 2.15 2.03 2cqcA12 MET 182 HB3 -0.01 0.16 -0.26 -0.04 2.03 1.88 2cqcA12 MET 182 HG2 0.02 0.11 0.07 -0.04 2.63 2.79 2cqcA12 MET 182 HG3 0.01 -0.13 -0.29 -0.04 2.56 2.12 2cqcA12 MET 182 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.94 2cqcA12 GLU 183 H 0.00 0.16 0.11 -0.55 8.60 8.32 2cqcA12 GLU 183 HA 0.00 0.01 0.24 -0.75 4.29 3.78 2cqcA12 GLU 183 HB2 0.00 0.04 0.04 -0.04 2.09 2.14 2cqcA12 GLU 183 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 2cqcA12 GLU 183 HG2 -0.00 -0.11 -0.26 -0.04 2.34 1.93 2cqcA12 GLU 183 HG3 -0.00 -0.01 -0.25 -0.04 2.34 2.04 2cqcA12 LEU 184 H 0.00 0.39 -0.19 -0.55 8.37 8.03 2cqcA12 LEU 184 HA 0.01 0.11 0.87 -0.75 4.35 4.58 2cqcA12 LEU 184 HB2 0.04 0.06 -0.10 -0.04 1.64 1.60 2cqcA12 LEU 184 HB3 0.02 0.27 0.20 -0.04 1.64 2.09 2cqcA12 LEU 184 HG 0.01 -0.07 -0.16 -0.04 1.64 1.38 2cqcA12 LEU 184 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 2cqcA12 LEU 184 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 2cqcA12 ASP 185 H -0.00 0.22 0.02 -0.55 8.40 8.10 2cqcA12 ASP 185 HA -0.00 0.05 0.32 -0.75 4.63 4.24 2cqcA12 ASP 185 HB2 -0.03 0.18 -0.11 -0.04 2.71 2.71 2cqcA12 ASP 185 HB3 -0.02 -0.01 0.25 -0.04 2.70 2.88 2cqcA12 GLY 186 H -0.01 0.07 -0.33 -0.55 8.43 7.62 2cqcA12 GLY 186 HA2 -0.01 0.00 0.28 -0.51 4.01 3.77 2cqcA12 GLY 186 HA3 -0.01 0.18 0.64 -0.51 4.01 4.30 2cqcA12 ARG 187 H -0.03 0.43 -0.73 -0.55 8.46 7.58 2cqcA12 ARG 187 HA -0.01 0.11 0.80 -0.75 4.34 4.48 2cqcA12 ARG 187 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 2cqcA12 ARG 187 HB3 -0.03 0.13 -0.13 -0.04 1.80 1.73 2cqcA12 ARG 187 HG2 -0.05 -0.01 -0.12 -0.04 1.67 1.45 2cqcA12 ARG 187 HG3 -0.08 -0.18 0.03 -0.04 1.67 1.40 2cqcA12 ARG 187 HD2 -0.02 0.06 -0.04 -0.04 3.22 3.17 2cqcA12 ARG 187 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.21 2cqcA12 ARG 188 H 0.00 0.11 0.11 -0.55 8.46 8.13 2cqcA12 ARG 188 HA 0.01 0.26 0.64 -0.75 4.34 4.50 2cqcA12 ARG 188 HB2 0.01 -0.05 0.02 -0.04 1.90 1.84 2cqcA12 ARG 188 HB3 0.01 0.03 -0.19 -0.04 1.80 1.61 2cqcA12 ARG 188 HG2 0.01 -0.00 -0.73 -0.04 1.67 0.90 2cqcA12 ARG 188 HG3 0.00 -0.07 -0.20 -0.04 1.67 1.37 2cqcA12 ARG 188 HD2 0.01 0.06 -0.19 -0.04 3.22 3.06 2cqcA12 ARG 188 HD3 0.00 -0.01 -0.13 -0.04 3.22 3.05 2cqcA12 ILE 189 H 0.03 0.47 0.29 -0.55 8.25 8.50 2cqcA12 ILE 189 HA 0.05 0.53 1.09 -0.75 4.18 5.10 2cqcA12 ILE 189 HB 0.09 0.06 0.04 -0.04 1.89 2.04 2cqcA12 ILE 189 HG12 0.14 -0.08 -0.07 -0.04 1.49 1.45 2cqcA12 ILE 189 HG13 0.07 0.08 0.15 -0.04 1.21 1.47 2cqcA12 ILE 189 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 2cqcA12 ILE 189 HD13 0.14 0.09 -0.42 -0.04 0.88 0.65 2cqcA12 ARG 190 H 0.09 0.61 0.25 -0.55 8.46 8.86 2cqcA12 ARG 190 HA 0.05 -0.13 1.02 -0.75 4.34 4.52 2cqcA12 ARG 190 HB2 0.05 0.05 -0.01 -0.04 1.90 1.94 2cqcA12 ARG 190 HB3 0.06 -0.02 -0.06 -0.04 1.80 1.74 2cqcA12 ARG 190 HG2 0.00 -0.10 0.20 -0.04 1.67 1.74 2cqcA12 ARG 190 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 2cqcA12 ARG 190 HD2 -0.06 0.03 -0.14 -0.04 3.22 3.01 2cqcA12 ARG 190 HD3 -0.05 -0.04 -0.05 -0.04 3.22 3.04 2cqcA12 VAL 191 H 0.03 0.10 0.24 -0.55 8.24 8.07 2cqcA12 VAL 191 HA 0.12 0.22 0.98 -0.75 4.13 4.70 2cqcA12 VAL 191 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 2cqcA12 VAL 191 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.87 2cqcA12 VAL 191 HG23 0.11 0.04 -0.42 -0.04 0.95 0.64 2cqcA12 SER 192 H 0.09 0.42 0.29 -0.55 8.46 8.72 2cqcA12 SER 192 HA -0.03 0.11 0.68 -0.75 4.49 4.50 2cqcA12 SER 192 HB2 -0.15 -0.09 0.12 -0.04 3.95 3.79 2cqcA12 SER 192 HB3 -0.21 0.08 -0.15 -0.04 3.93 3.62 2cqcA12 GLY 193 H -0.02 0.14 0.02 -0.55 8.43 8.03 2cqcA12 GLY 193 HA2 0.04 0.19 0.69 -0.51 4.01 4.42 2cqcA12 GLY 193 HA3 0.02 -0.00 0.39 -0.51 4.01 3.91 2cqcA12 PRO 194 HA -0.01 0.07 0.38 -0.51 4.44 4.37 2cqcA12 PRO 194 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 2cqcA12 PRO 194 HB3 -0.02 0.03 0.05 -0.04 2.02 2.05 2cqcA12 PRO 194 HG2 0.05 0.03 -0.13 -0.04 2.03 1.94 2cqcA12 PRO 194 HG3 0.02 0.06 -0.04 -0.04 2.03 2.04 2cqcA12 PRO 194 HD2 0.06 0.17 -0.01 -0.04 3.68 3.86 2cqcA12 PRO 194 HD3 -0.01 0.06 -0.02 -0.04 3.65 3.65 2cqcA12 SER 195 H 0.00 0.14 0.04 -0.55 8.46 8.09 2cqcA12 SER 195 HA 0.01 0.16 0.90 -0.75 4.49 4.80 2cqcA12 SER 195 HB2 0.00 0.29 -0.22 -0.04 3.95 3.98 2cqcA12 SER 195 HB3 0.00 -0.01 -0.58 -0.04 3.93 3.30 2cqcA12 SER 196 H 0.01 0.23 0.02 -0.55 8.46 8.18 2cqcA12 SER 196 HA 0.01 0.12 0.91 -0.75 4.49 4.78 2cqcA12 SER 196 HB2 0.03 -0.00 -0.09 -0.04 3.95 3.84 2cqcA12 SER 196 HB3 0.02 0.01 0.12 -0.04 3.93 4.03 2cqcA12 GLY 197 H 0.01 0.16 -0.00 -0.55 8.43 8.04 2cqcA12 GLY 197 HA2 0.00 0.04 0.15 -0.51 4.01 3.70 2cqcA12 GLY 197 HA3 0.00 0.26 0.76 -0.51 4.01 4.52