============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 15 1.040 69.620 69.816 -15.892 -99.200 -91.000 TRP6 15 1.020 68.116 68.014 -16.378 -99.200 -91.000 TYR 23 0.840 60.403 60.794 -12.447 -99.200 -91.000 PHE 43 1.000 28.838 59.374 -3.268 -99.200 -91.000 TYR 68 0.840 50.027 68.674 -14.712 -99.200 -91.000 PHE 88 1.000 44.053 61.059 -17.907 -99.200 -91.000 HIS 90 0.900 43.154 53.285 -24.816 -99.200 -91.000 HIS 94 0.900 47.868 60.851 -20.941 -99.200 -91.000 PHE 101 1.000 50.215 66.301 -10.305 -99.200 -91.000 PHE 104 1.000 40.830 58.352 -9.042 -99.200 -91.000 HIS 107 0.900 30.599 59.728 1.649 -99.200 -91.000 HIS 118 0.900 29.211 51.574 -1.338 -99.200 -91.000 PHE 132 1.000 49.127 52.626 -8.074 -99.200 -91.000 TRP 164 1.040 40.988 58.180 24.644 -99.200 -91.000 TRP6 164 1.020 40.735 60.556 24.643 -99.200 -91.000 PHE 165 1.000 49.752 60.963 24.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iceA1 GLY 131 HA2 -0.01 -0.04 0.22 -0.51 4.01 3.67 1iceA1 GLY 131 HA3 -0.00 0.03 0.19 -0.51 4.01 3.71 1iceA1 ASN 132 H -0.01 0.11 0.08 -0.55 8.53 8.17 1iceA1 ASN 132 HA -0.00 0.21 0.82 -0.75 4.76 5.03 1iceA1 ASN 132 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 1iceA1 ASN 132 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 1iceA1 ASN 132 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 1iceA1 ASN 132 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.69 1iceA1 VAL 133 H -0.00 0.11 -0.22 -0.55 8.24 7.58 1iceA1 VAL 133 HA 0.00 0.08 0.66 -0.75 4.13 4.12 1iceA1 VAL 133 HB 0.00 0.05 -0.06 -0.04 2.12 2.07 1iceA1 VAL 133 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 1iceA1 VAL 133 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1iceA1 LYS 134 H 0.01 0.10 0.06 -0.55 8.42 8.03 1iceA1 LYS 134 HA 0.01 0.04 0.40 -0.75 4.32 4.02 1iceA1 LYS 134 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 1iceA1 LYS 134 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1iceA1 LYS 134 HG2 0.01 0.06 -0.23 -0.04 1.46 1.26 1iceA1 LYS 134 HG3 0.01 0.00 -0.01 -0.04 1.46 1.41 1iceA1 LYS 134 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1iceA1 LYS 134 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1iceA1 LYS 134 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1iceA1 LYS 134 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1iceA1 LEU 135 H 0.01 0.14 0.16 -0.55 8.37 8.13 1iceA1 LEU 135 HA 0.01 0.07 0.35 -0.75 4.35 4.02 1iceA1 LEU 135 HB2 0.00 -0.09 0.03 -0.04 1.64 1.54 1iceA1 LEU 135 HB3 0.00 0.06 -0.08 -0.04 1.64 1.58 1iceA1 LEU 135 HG 0.00 0.08 0.10 -0.04 1.64 1.78 1iceA1 LEU 135 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1iceA1 LEU 135 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1iceA1 CYS 136 H 0.02 0.20 0.16 -0.55 8.50 8.33 1iceA1 CYS 136 HA 0.02 0.01 0.68 -0.75 4.58 4.53 1iceA1 CYS 136 HB2 0.02 0.05 0.18 -0.04 2.97 3.18 1iceA1 CYS 136 HB3 0.02 -0.02 0.02 -0.04 2.97 2.95 1iceA1 SER 137 H 0.01 0.13 0.17 -0.55 8.46 8.23 1iceA1 SER 137 HA 0.01 0.15 0.56 -0.75 4.49 4.45 1iceA1 SER 137 HB2 0.01 -0.17 0.06 -0.04 3.95 3.81 1iceA1 SER 137 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 1iceA1 LEU 138 H 0.00 0.17 0.15 -0.55 8.37 8.15 1iceA1 LEU 138 HA 0.00 0.13 0.24 -0.75 4.35 3.96 1iceA1 LEU 138 HB2 -0.00 0.06 0.15 -0.04 1.64 1.81 1iceA1 LEU 138 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 1iceA1 LEU 138 HG -0.00 -0.02 -0.11 -0.04 1.64 1.47 1iceA1 LEU 138 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 1iceA1 LEU 138 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1iceA1 GLU 139 H 0.01 0.07 -0.16 -0.55 8.60 7.98 1iceA1 GLU 139 HA 0.02 0.09 0.48 -0.75 4.29 4.13 1iceA1 GLU 139 HB2 0.02 0.06 -0.01 -0.04 2.09 2.11 1iceA1 GLU 139 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1iceA1 GLU 139 HG2 0.01 -0.13 0.02 -0.04 2.34 2.20 1iceA1 GLU 139 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 1iceA1 GLU 140 H 0.02 0.09 -0.25 -0.55 8.60 7.92 1iceA1 GLU 140 HA 0.03 0.04 0.37 -0.75 4.29 3.98 1iceA1 GLU 140 HB2 0.02 0.12 0.12 -0.04 2.09 2.31 1iceA1 GLU 140 HB3 0.03 0.05 0.00 -0.04 1.99 2.03 1iceA1 GLU 140 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1iceA1 GLU 140 HG3 0.02 -0.11 0.06 -0.04 2.34 2.27 1iceA1 ALA 141 H 0.03 0.36 -0.16 -0.55 8.40 8.09 1iceA1 ALA 141 HA 0.06 0.03 0.46 -0.75 4.34 4.15 1iceA1 ALA 141 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1iceA1 GLN 142 H 0.04 0.48 -0.22 -0.55 8.47 8.23 1iceA1 GLN 142 HA 0.11 -0.03 0.37 -0.75 4.36 4.05 1iceA1 GLN 142 HB2 0.03 0.12 0.17 -0.04 2.15 2.43 1iceA1 GLN 142 HB3 0.05 0.08 0.19 -0.04 2.02 2.30 1iceA1 GLN 142 HG2 0.04 -0.03 0.01 -0.04 2.40 2.37 1iceA1 GLN 142 HG3 0.07 -0.02 -0.04 -0.04 2.39 2.37 1iceA1 GLN 142 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 1iceA1 GLN 142 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1iceA1 ARG 143 H 0.06 0.67 -0.05 -0.55 8.46 8.59 1iceA1 ARG 143 HA 0.06 -0.03 0.42 -0.75 4.34 4.03 1iceA1 ARG 143 HB2 0.04 0.14 0.17 -0.04 1.90 2.21 1iceA1 ARG 143 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.74 1iceA1 ARG 143 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 1iceA1 ARG 143 HG3 0.03 0.02 0.02 -0.04 1.67 1.71 1iceA1 ARG 143 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1iceA1 ARG 143 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1iceA1 ILE 144 H 0.09 0.46 -0.30 -0.55 8.25 7.95 1iceA1 ILE 144 HA 0.06 0.00 0.43 -0.75 4.18 3.91 1iceA1 ILE 144 HB 0.12 0.10 0.18 -0.04 1.89 2.25 1iceA1 ILE 144 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.43 1iceA1 ILE 144 HG13 0.06 0.30 0.09 -0.04 1.21 1.63 1iceA1 ILE 144 HG23 0.09 -0.02 -0.05 -0.04 0.93 0.91 1iceA1 ILE 144 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 1iceA1 TRP 145 H 0.29 0.55 0.08 -0.55 7.97 8.35 1iceA1 TRP 145 HA 0.01 0.05 0.56 -0.75 4.62 4.48 1iceA1 TRP 145 HB2 0.01 0.00 0.10 -0.04 3.23 3.30 1iceA1 TRP 145 HB3 0.01 0.01 0.15 -0.04 3.23 3.36 1iceA1 TRP 145 HD1 0.00 -0.01 -0.13 -0.04 7.22 7.04 1iceA1 TRP 145 HE1 0.00 -0.02 -0.04 -0.04 10.20 10.10 1iceA1 TRP 145 HE3 0.01 -0.00 -0.03 -0.04 7.59 7.53 1iceA1 TRP 145 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.37 1iceA1 TRP 145 HZ3 0.02 0.07 -0.10 -0.04 7.13 7.08 1iceA1 TRP 145 HH2 0.01 0.02 0.00 -0.04 7.19 7.19 1iceA1 LYS 146 H 0.22 0.74 0.04 -0.55 8.42 8.86 1iceA1 LYS 146 HA -0.00 -0.02 0.39 -0.75 4.32 3.93 1iceA1 GLN 147 H 0.02 0.45 -0.39 -0.55 8.47 8.00 1iceA1 GLN 147 HA -0.03 -0.00 0.60 -0.75 4.36 4.17 1iceA1 GLN 147 HB2 0.00 0.06 0.16 -0.04 2.15 2.33 1iceA1 GLN 147 HB3 -0.01 0.04 0.24 -0.04 2.02 2.25 1iceA1 GLN 147 HG2 -0.03 -0.01 -0.19 -0.04 2.40 2.13 1iceA1 GLN 147 HG3 -0.01 -0.07 0.03 -0.04 2.39 2.30 1iceA1 GLN 147 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1iceA1 GLN 147 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1iceA1 LYS 148 H -0.08 0.58 0.07 -0.55 8.42 8.44 1iceA1 LYS 148 HA -0.13 0.25 0.99 -0.75 4.32 4.68 1iceA1 LYS 148 HB2 -0.07 0.09 0.03 -0.04 1.87 1.88 1iceA1 LYS 148 HB3 -0.10 -0.08 0.11 -0.04 1.79 1.67 1iceA1 LYS 148 HG2 -0.05 0.02 -0.16 -0.04 1.46 1.23 1iceA1 LYS 148 HG3 -0.03 -0.02 -0.08 -0.04 1.46 1.29 1iceA1 LYS 148 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.64 1iceA1 LYS 148 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 1iceA1 LYS 148 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1iceA1 LYS 148 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1iceA1 SER 149 H -0.42 0.51 -0.14 -0.55 8.46 7.87 1iceA1 SER 149 HA -1.16 -0.02 0.23 -0.75 4.49 2.78 1iceA1 ALA 150 H -0.27 0.07 -0.19 -0.55 8.40 7.47 1iceA1 ALA 150 HA -0.21 0.10 0.62 -0.75 4.34 4.09 1iceA1 ALA 150 HB3 -0.13 -0.02 0.09 -0.04 1.41 1.31 1iceA1 GLU 151 H -0.20 0.75 -0.07 -0.55 8.60 8.54 1iceA1 GLU 151 HA -0.15 0.19 0.89 -0.75 4.29 4.48 1iceA1 GLU 151 HB2 -0.11 0.03 0.12 -0.04 2.09 2.09 1iceA1 GLU 151 HB3 -0.10 -0.05 0.21 -0.04 1.99 2.01 1iceA1 GLU 151 HG2 -0.10 0.07 -0.05 -0.04 2.34 2.22 1iceA1 GLU 151 HG3 -0.10 -0.06 -0.22 -0.04 2.34 1.92 1iceA1 ILE 152 H -0.17 0.39 -0.26 -0.55 8.25 7.66 1iceA1 ILE 152 HA -0.09 0.04 0.79 -0.75 4.18 4.17 1iceA1 ILE 152 HB -0.09 -0.04 -0.38 -0.04 1.89 1.34 1iceA1 ILE 152 HG12 0.19 0.12 -0.04 -0.04 1.49 1.72 1iceA1 ILE 152 HG13 0.06 -0.03 0.04 -0.04 1.21 1.25 1iceA1 ILE 152 HG23 0.03 0.07 -0.23 -0.04 0.93 0.76 1iceA1 ILE 152 HD13 0.12 -0.04 -0.15 -0.04 0.88 0.77 1iceA1 TYR 153 H 0.08 0.06 0.12 -0.55 8.29 7.99 1iceA1 TYR 153 HA 0.08 0.16 0.65 -0.75 4.56 4.69 1iceA1 TYR 153 HB2 0.07 -0.12 0.14 -0.04 3.06 3.12 1iceA1 TYR 153 HB3 0.07 0.18 0.06 -0.04 2.98 3.24 1iceA1 TYR 153 HD2 0.04 0.05 0.09 -0.04 7.15 7.29 1iceA1 TYR 153 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1iceA1 PRO 154 HA 0.28 -0.01 0.69 -0.51 4.44 4.89 1iceA1 PRO 154 HB2 0.12 0.01 -0.07 -0.04 2.28 2.29 1iceA1 PRO 154 HB3 0.28 0.00 0.08 -0.04 2.02 2.35 1iceA1 PRO 154 HG2 0.15 0.06 0.15 -0.04 2.03 2.34 1iceA1 PRO 154 HG3 0.15 0.01 0.10 -0.04 2.03 2.26 1iceA1 PRO 154 HD2 0.28 0.11 0.34 -0.04 3.68 4.37 1iceA1 PRO 154 HD3 0.18 0.28 0.23 -0.04 3.65 4.30 1iceA1 ILE 155 H 0.03 0.11 0.16 -0.55 8.25 8.01 1iceA1 ILE 155 HA 0.04 0.10 0.70 -0.75 4.18 4.28 1iceA1 ILE 155 HB -0.03 -0.07 0.15 -0.04 1.89 1.89 1iceA1 ILE 155 HG12 0.12 0.10 -0.14 -0.04 1.49 1.53 1iceA1 ILE 155 HG13 0.07 -0.06 -0.01 -0.04 1.21 1.18 1iceA1 ILE 155 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.84 1iceA1 ILE 155 HD13 0.09 0.03 -0.09 -0.04 0.88 0.87 1iceA1 MET 156 H 0.00 0.14 0.10 -0.55 8.47 8.16 1iceA1 MET 156 HA -0.03 0.09 0.59 -0.75 4.52 4.42 1iceA1 MET 156 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 1iceA1 MET 156 HB3 -0.02 -0.01 -0.00 -0.04 2.03 1.95 1iceA1 MET 156 HG2 -0.00 -0.05 -0.01 -0.04 2.63 2.52 1iceA1 MET 156 HG3 0.01 0.06 -0.10 -0.04 2.56 2.49 1iceA1 MET 156 HE3 0.02 0.05 -0.12 -0.04 2.10 2.00 1iceA1 ASP 157 H -0.04 0.12 0.14 -0.55 8.40 8.08 1iceA1 ASP 157 HA -0.06 0.07 0.43 -0.75 4.63 4.32 1iceA1 ASP 157 HB2 -0.05 0.08 0.14 -0.04 2.71 2.84 1iceA1 ASP 157 HB3 -0.04 0.01 0.15 -0.04 2.70 2.78 1iceA1 LYS 158 H -0.05 0.15 0.21 -0.55 8.42 8.18 1iceA1 LYS 158 HA -0.05 0.16 0.29 -0.75 4.32 3.97 1iceA1 LYS 158 HB2 -0.04 0.03 0.16 -0.04 1.87 1.98 1iceA1 LYS 158 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.74 1iceA1 LYS 158 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.34 1iceA1 LYS 158 HG3 -0.04 0.07 0.13 -0.04 1.46 1.58 1iceA1 LYS 158 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 1iceA1 LYS 158 HD3 -0.03 0.01 0.04 -0.04 1.68 1.65 1iceA1 LYS 158 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1iceA1 LYS 158 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1iceA1 SER 159 H -0.03 -0.03 -0.38 -0.55 8.46 7.48 1iceA1 SER 159 HA -0.03 0.06 0.29 -0.75 4.49 4.07 1iceA1 SER 159 HB2 -0.02 0.04 -0.09 -0.04 3.95 3.84 1iceA1 SER 159 HB3 -0.02 -0.00 0.09 -0.04 3.93 3.95 1iceA1 SER 160 H -0.03 0.26 -0.35 -0.55 8.46 7.80 1iceA1 SER 160 HA -0.02 0.20 0.82 -0.75 4.49 4.74 1iceA1 SER 160 HB2 -0.02 0.03 -0.07 -0.04 3.95 3.84 1iceA1 SER 160 HB3 -0.02 -0.01 -0.15 -0.04 3.93 3.71 1iceA1 ARG 161 H -0.04 0.15 0.09 -0.55 8.46 8.11 1iceA1 ARG 161 HA -0.03 0.21 0.46 -0.75 4.34 4.23 1iceA1 ARG 161 HB2 -0.04 0.02 0.09 -0.04 1.90 1.93 1iceA1 ARG 161 HB3 -0.03 -0.10 -0.04 -0.04 1.80 1.58 1iceA1 ARG 161 HG2 -0.06 -0.00 0.01 -0.04 1.67 1.58 1iceA1 ARG 161 HG3 -0.08 -0.03 -0.14 -0.04 1.67 1.37 1iceA1 ARG 161 HD2 -0.07 -0.07 -0.05 -0.04 3.22 2.99 1iceA1 ARG 161 HD3 -0.05 0.09 -0.28 -0.04 3.22 2.94 1iceA1 THR 162 H -0.02 0.66 0.10 -0.55 8.28 8.47 1iceA1 THR 162 HA -0.04 0.15 0.92 -0.75 4.39 4.66 1iceA1 THR 162 HB -0.04 -0.12 0.07 -0.04 4.32 4.18 1iceA1 THR 162 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 1iceA1 ARG 163 H -0.08 0.26 -0.02 -0.55 8.46 8.07 1iceA1 ARG 163 HA 0.02 0.11 0.63 -0.75 4.34 4.35 1iceA1 ARG 163 HB2 -0.28 0.30 0.21 -0.04 1.90 2.09 1iceA1 ARG 163 HB3 -0.53 -0.07 -0.17 -0.04 1.80 0.99 1iceA1 ARG 163 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.53 1iceA1 ARG 163 HG3 -0.13 -0.07 -0.04 -0.04 1.67 1.39 1iceA1 ARG 163 HD2 -0.41 0.15 -0.02 -0.04 3.22 2.89 1iceA1 ARG 163 HD3 -1.21 -0.02 -0.19 -0.04 3.22 1.76 1iceA1 LEU 164 H 0.22 0.25 0.27 -0.55 8.37 8.56 1iceA1 LEU 164 HA 0.20 0.22 1.08 -0.75 4.35 5.10 1iceA1 LEU 164 HB2 0.12 0.04 0.13 -0.04 1.64 1.89 1iceA1 LEU 164 HB3 0.33 -0.00 -0.02 -0.04 1.64 1.90 1iceA1 LEU 164 HG -0.04 0.03 -0.19 -0.04 1.64 1.40 1iceA1 LEU 164 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.33 1iceA1 LEU 164 HD23 0.10 0.01 0.01 -0.04 0.89 0.96 1iceA1 ALA 165 H 0.24 0.72 0.46 -0.55 8.40 9.27 1iceA1 ALA 165 HA 0.20 0.14 0.81 -0.75 4.34 4.73 1iceA1 ALA 165 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.27 1iceA1 LEU 166 H -0.17 0.60 0.39 -0.55 8.37 8.65 1iceA1 LEU 166 HA -0.16 0.22 1.07 -0.75 4.35 4.73 1iceA1 LEU 166 HB2 -1.01 0.06 -0.12 -0.04 1.64 0.52 1iceA1 LEU 166 HB3 -0.76 -0.03 0.13 -0.04 1.64 0.93 1iceA1 LEU 166 HG -0.41 -0.08 -0.39 -0.04 1.64 0.72 1iceA1 LEU 166 HD13 -0.15 0.04 -0.05 -0.04 0.93 0.72 1iceA1 LEU 166 HD23 -0.48 -0.01 -0.14 -0.04 0.89 0.23 1iceA1 ILE 167 H -0.15 0.85 0.37 -0.55 8.25 8.77 1iceA1 ILE 167 HA -0.24 0.22 1.13 -0.75 4.18 4.54 1iceA1 ILE 167 HB -0.10 -0.03 0.22 -0.04 1.89 1.94 1iceA1 ILE 167 HG12 -0.12 0.04 -0.13 -0.04 1.49 1.24 1iceA1 ILE 167 HG13 -0.10 0.01 -0.26 -0.04 1.21 0.81 1iceA1 ILE 167 HG23 -0.09 -0.03 -0.19 -0.04 0.93 0.57 1iceA1 ILE 167 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 1iceA1 ILE 168 H -0.40 0.78 0.40 -0.55 8.25 8.48 1iceA1 ILE 168 HA -0.13 0.38 1.02 -0.75 4.18 4.70 1iceA1 ILE 168 HB -0.26 -0.02 0.11 -0.04 1.89 1.69 1iceA1 ILE 168 HG12 -0.15 0.03 -0.09 -0.04 1.49 1.25 1iceA1 ILE 168 HG13 -0.36 0.00 -0.35 -0.04 1.21 0.46 1iceA1 ILE 168 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.68 1iceA1 ILE 168 HD13 -0.07 -0.02 -0.11 -0.04 0.88 0.64 1iceA1 CYS 169 H -0.07 0.48 0.31 -0.55 8.50 8.67 1iceA1 CYS 169 HA -0.02 0.31 1.04 -0.75 4.58 5.16 1iceA1 CYS 169 HB2 -0.05 0.05 -0.21 -0.04 2.97 2.72 1iceA1 CYS 169 HB3 -0.05 -0.04 0.09 -0.04 2.97 2.92 1iceA1 ASN 170 H -0.01 0.70 0.37 -0.55 8.53 9.04 1iceA1 ASN 170 HA -0.19 -0.13 1.22 -0.75 4.76 4.90 1iceA1 ASN 170 HB2 -0.08 0.07 0.31 -0.04 2.88 3.15 1iceA1 ASN 170 HB3 -1.00 0.06 0.02 -0.04 2.79 1.82 1iceA1 ASN 170 HD21 -0.03 -0.15 0.00 -0.04 7.03 6.82 1iceA1 ASN 170 HD22 -0.01 0.32 0.11 -0.04 7.74 8.12 1iceA1 GLU 171 H -0.12 0.09 0.14 -0.55 8.60 8.16 1iceA1 GLU 171 HA 0.06 0.24 1.10 -0.75 4.29 4.94 1iceA1 GLU 171 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.05 1iceA1 GLU 171 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.03 1iceA1 GLU 171 HG2 0.04 -0.01 -0.36 -0.04 2.34 1.97 1iceA1 GLU 171 HG3 0.03 0.16 -0.04 -0.04 2.34 2.45 1iceA1 GLU 172 H -0.09 0.06 0.17 -0.55 8.60 8.19 1iceA1 GLU 172 HA 0.09 0.12 1.01 -0.75 4.29 4.76 1iceA1 GLU 172 HB2 -0.03 -0.08 0.18 -0.04 2.09 2.12 1iceA1 GLU 172 HB3 -0.01 0.10 -0.04 -0.04 1.99 1.99 1iceA1 GLU 172 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1iceA1 GLU 172 HG3 0.05 0.02 0.09 -0.04 2.34 2.45 1iceA1 PHE 173 H 0.27 0.20 0.15 -0.55 8.34 8.40 1iceA1 PHE 173 HA 0.05 0.13 0.94 -0.75 4.62 4.99 1iceA1 PHE 173 HB2 0.09 0.28 -0.00 -0.04 3.15 3.48 1iceA1 PHE 173 HB3 0.09 -0.12 0.14 -0.04 3.06 3.12 1iceA1 PHE 173 HD2 0.09 0.10 -0.13 -0.04 7.28 7.30 1iceA1 PHE 173 HE2 0.00 0.12 -0.18 -0.04 7.38 7.28 1iceA1 PHE 173 HZ 0.02 -0.09 0.14 -0.04 7.32 7.36 1iceA1 ASP 174 H 0.22 0.68 0.33 -0.55 8.40 9.08 1iceA1 ASP 174 HA 0.08 0.13 0.47 -0.75 4.63 4.55 1iceA1 ASP 174 HB2 0.09 0.04 0.15 -0.04 2.71 2.94 1iceA1 ASP 174 HB3 0.05 -0.00 0.02 -0.04 2.70 2.73 1iceA1 SER 175 H 0.12 -0.07 0.03 -0.55 8.46 8.00 1iceA1 SER 175 HA 0.03 0.25 1.06 -0.75 4.49 5.07 1iceA1 SER 175 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.96 1iceA1 SER 175 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 1iceA1 ILE 176 H 0.05 -0.05 0.14 -0.55 8.25 7.83 1iceA1 ILE 176 HA -0.05 0.16 0.63 -0.75 4.18 4.17 1iceA1 ILE 176 HB -0.25 0.06 0.05 -0.04 1.89 1.71 1iceA1 ILE 176 HG12 -0.06 -0.13 0.09 -0.04 1.49 1.35 1iceA1 ILE 176 HG13 -0.40 0.08 -0.19 -0.04 1.21 0.66 1iceA1 ILE 176 HG23 -0.09 0.00 -0.04 -0.04 0.93 0.77 1iceA1 ILE 176 HD13 -0.32 0.00 -0.06 -0.04 0.88 0.46 1iceA1 PRO 177 HA 0.07 -0.00 0.28 -0.51 4.44 4.28 1iceA1 PRO 177 HB2 0.05 0.08 0.01 -0.04 2.28 2.38 1iceA1 PRO 177 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 1iceA1 PRO 177 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1iceA1 PRO 177 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1iceA1 PRO 177 HD2 -0.14 0.05 0.18 -0.04 3.68 3.73 1iceA1 PRO 177 HD3 -0.04 0.18 0.25 -0.04 3.65 3.99 1iceA1 ARG 178 H 0.10 0.09 0.18 -0.55 8.46 8.27 1iceA1 ARG 178 HA 0.23 0.22 0.56 -0.75 4.34 4.59 1iceA1 ARG 178 HB2 0.09 0.02 0.19 -0.04 1.90 2.16 1iceA1 ARG 178 HB3 0.07 -0.03 0.15 -0.04 1.80 1.94 1iceA1 ARG 178 HG2 0.06 -0.05 -0.41 -0.04 1.67 1.23 1iceA1 ARG 178 HG3 0.07 -0.00 -0.18 -0.04 1.67 1.52 1iceA1 ARG 178 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 1iceA1 ARG 178 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 1iceA1 ARG 179 H 0.16 0.44 0.30 -0.55 8.46 8.81 1iceA1 ARG 179 HA 0.02 0.18 0.65 -0.75 4.34 4.44 1iceA1 ARG 179 HB2 0.04 -0.08 0.34 -0.04 1.90 2.16 1iceA1 ARG 179 HB3 -0.03 -0.02 0.12 -0.04 1.80 1.83 1iceA1 ARG 179 HG2 -0.37 0.04 0.04 -0.04 1.67 1.33 1iceA1 ARG 179 HG3 -0.03 0.08 0.13 -0.04 1.67 1.81 1iceA1 ARG 179 HD2 -0.46 -0.19 0.06 -0.04 3.22 2.59 1iceA1 ARG 179 HD3 0.15 0.34 0.20 -0.04 3.22 3.87 1iceA1 THR 180 H 0.04 0.54 0.06 -0.55 8.28 8.37 1iceA1 THR 180 HA 0.02 -0.11 0.58 -0.75 4.39 4.12 1iceA1 THR 180 HB 0.02 0.06 0.14 -0.04 4.32 4.50 1iceA1 THR 180 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 1iceA1 GLY 181 H 0.01 0.05 0.20 -0.55 8.43 8.15 1iceA1 GLY 181 HA2 0.00 -0.00 0.36 -0.51 4.01 3.86 1iceA1 GLY 181 HA3 0.00 0.31 0.84 -0.51 4.01 4.65 1iceA1 ALA 182 H 0.00 0.55 0.01 -0.55 8.40 8.41 1iceA1 ALA 182 HA -0.01 0.07 0.24 -0.75 4.34 3.89 1iceA1 ALA 182 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1iceA1 GLU 183 H -0.00 0.06 -0.23 -0.55 8.60 7.88 1iceA1 GLU 183 HA -0.01 0.05 0.31 -0.75 4.29 3.88 1iceA1 GLU 183 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 1iceA1 GLU 183 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 1iceA1 GLU 183 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.30 1iceA1 GLU 183 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1iceA1 VAL 184 H -0.01 0.18 -0.21 -0.55 8.24 7.65 1iceA1 VAL 184 HA -0.01 0.04 0.44 -0.75 4.13 3.85 1iceA1 VAL 184 HB -0.00 0.14 0.11 -0.04 2.12 2.32 1iceA1 VAL 184 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1iceA1 VAL 184 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.92 1iceA1 ASP 185 H -0.01 0.29 -0.21 -0.55 8.40 7.92 1iceA1 ASP 185 HA -0.01 0.03 0.43 -0.75 4.63 4.32 1iceA1 ASP 185 HB2 -0.01 0.13 0.18 -0.04 2.71 2.96 1iceA1 ASP 185 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 1iceA1 ILE 186 H -0.02 0.54 -0.01 -0.55 8.25 8.21 1iceA1 ILE 186 HA -0.04 -0.00 0.37 -0.75 4.18 3.76 1iceA1 ILE 186 HB -0.02 0.05 0.10 -0.04 1.89 1.98 1iceA1 ILE 186 HG12 -0.04 -0.00 -0.07 -0.04 1.49 1.34 1iceA1 ILE 186 HG13 -0.03 0.11 -0.04 -0.04 1.21 1.21 1iceA1 ILE 186 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.73 1iceA1 ILE 186 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.68 1iceA1 THR 187 H -0.02 0.76 -0.03 -0.55 8.28 8.44 1iceA1 THR 187 HA -0.02 -0.02 0.34 -0.75 4.39 3.94 1iceA1 THR 187 HB -0.01 0.07 0.08 -0.04 4.32 4.42 1iceA1 THR 187 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.12 1iceA1 GLY 188 H -0.02 0.59 -0.29 -0.55 8.43 8.16 1iceA1 GLY 188 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.86 1iceA1 GLY 188 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 1iceA1 MET 189 H -0.03 0.71 0.09 -0.55 8.47 8.69 1iceA1 MET 189 HA -0.06 0.01 0.47 -0.75 4.52 4.19 1iceA1 MET 189 HB2 -0.05 0.06 0.09 -0.04 2.15 2.21 1iceA1 MET 189 HB3 -0.07 -0.03 -0.05 -0.04 2.03 1.84 1iceA1 MET 189 HG2 -0.03 0.02 0.03 -0.04 2.63 2.61 1iceA1 MET 189 HG3 -0.03 -0.04 -0.05 -0.04 2.56 2.40 1iceA1 MET 189 HE3 -0.04 -0.00 -0.07 -0.04 2.10 1.95 1iceA1 THR 190 H -0.04 0.77 -0.07 -0.55 8.28 8.39 1iceA1 THR 190 HA -0.05 -0.03 0.34 -0.75 4.39 3.90 1iceA1 THR 190 HB -0.03 0.04 0.08 -0.04 4.32 4.37 1iceA1 THR 190 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.04 1iceA1 MET 191 H -0.03 0.47 -0.24 -0.55 8.47 8.12 1iceA1 MET 191 HA -0.02 -0.01 0.36 -0.75 4.52 4.10 1iceA1 MET 191 HB2 -0.02 0.40 0.23 -0.04 2.15 2.72 1iceA1 MET 191 HB3 -0.02 -0.01 0.02 -0.04 2.03 1.99 1iceA1 MET 191 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.58 1iceA1 MET 191 HG3 -0.01 -0.03 0.04 -0.04 2.56 2.51 1iceA1 MET 191 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 1iceA1 LEU 192 H -0.04 0.46 -0.22 -0.55 8.37 8.02 1iceA1 LEU 192 HA -0.04 -0.02 0.41 -0.75 4.35 3.95 1iceA1 LEU 192 HB2 -0.05 0.03 0.08 -0.04 1.64 1.66 1iceA1 LEU 192 HB3 -0.09 0.05 0.17 -0.04 1.64 1.73 1iceA1 LEU 192 HG -0.12 0.00 -0.27 -0.04 1.64 1.21 1iceA1 LEU 192 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1iceA1 LEU 192 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 1iceA1 LEU 193 H -0.11 0.64 -0.03 -0.55 8.37 8.32 1iceA1 LEU 193 HA -0.22 -0.01 0.14 -0.75 4.35 3.51 1iceA1 LEU 193 HB2 -0.09 0.03 0.03 -0.04 1.64 1.57 1iceA1 LEU 193 HB3 -0.19 -0.02 -0.15 -0.04 1.64 1.24 1iceA1 LEU 193 HG -0.24 0.06 0.03 -0.04 1.64 1.45 1iceA1 LEU 193 HD13 -0.16 -0.02 -0.17 -0.04 0.93 0.53 1iceA1 LEU 193 HD23 -0.90 -0.01 -0.09 -0.04 0.89 -0.15 1iceA1 GLN 194 H -0.01 0.47 -0.16 -0.55 8.47 8.23 1iceA1 GLN 194 HA 0.05 0.32 0.55 -0.75 4.36 4.52 1iceA1 GLN 194 HB2 0.00 0.11 0.14 -0.04 2.15 2.37 1iceA1 GLN 194 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.10 1iceA1 GLN 194 HG2 0.00 -0.03 -0.07 -0.04 2.40 2.27 1iceA1 GLN 194 HG3 0.01 0.15 0.11 -0.04 2.39 2.63 1iceA1 GLN 194 HE21 -0.00 -0.07 -0.02 -0.04 6.97 6.84 1iceA1 GLN 194 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1iceA1 ASN 195 H -0.01 0.58 0.01 -0.55 8.53 8.56 1iceA1 ASN 195 HA -0.00 -0.05 0.52 -0.75 4.76 4.47 1iceA1 ASN 195 HB2 -0.02 0.21 0.31 -0.04 2.88 3.35 1iceA1 ASN 195 HB3 -0.01 -0.10 -0.08 -0.04 2.79 2.57 1iceA1 ASN 195 HD21 -0.01 -0.12 0.04 -0.04 7.03 6.91 1iceA1 ASN 195 HD22 -0.01 0.48 0.16 -0.04 7.74 8.32 1iceA1 LEU 196 H 0.02 0.52 -0.28 -0.55 8.37 8.08 1iceA1 LEU 196 HA 0.03 -0.01 0.54 -0.75 4.35 4.15 1iceA1 LEU 196 HB2 0.07 0.08 0.06 -0.04 1.64 1.80 1iceA1 LEU 196 HB3 0.17 -0.07 0.04 -0.04 1.64 1.75 1iceA1 LEU 196 HG -0.04 0.04 -0.10 -0.04 1.64 1.49 1iceA1 LEU 196 HD13 -0.20 -0.04 -0.11 -0.04 0.93 0.54 1iceA1 LEU 196 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1iceA1 GLY 197 H 0.04 0.61 -0.11 -0.55 8.43 8.42 1iceA1 GLY 197 HA2 -0.08 -0.02 0.22 -0.51 4.01 3.62 1iceA1 GLY 197 HA3 -0.19 0.09 0.83 -0.51 4.01 4.23 1iceA1 TYR 198 H 0.13 0.33 0.12 -0.55 8.29 8.32 1iceA1 TYR 198 HA 0.02 0.21 0.55 -0.75 4.56 4.59 1iceA1 TYR 198 HB2 -0.04 -0.14 -0.41 -0.04 3.06 2.43 1iceA1 TYR 198 HB3 0.04 0.02 -0.40 -0.04 2.98 2.60 1iceA1 TYR 198 HD2 0.01 0.20 -0.41 -0.04 7.15 6.91 1iceA1 TYR 198 HE2 0.09 0.03 -0.26 -0.04 6.85 6.66 1iceA1 SER 199 H 0.09 0.93 0.39 -0.55 8.46 9.31 1iceA1 SER 199 HA 0.04 0.10 0.88 -0.75 4.49 4.76 1iceA1 SER 199 HB2 0.05 -0.03 0.08 -0.04 3.95 4.00 1iceA1 SER 199 HB3 0.03 -0.06 0.06 -0.04 3.93 3.91 1iceA1 VAL 200 H 0.04 0.17 0.06 -0.55 8.24 7.96 1iceA1 VAL 200 HA 0.05 0.20 0.62 -0.75 4.13 4.25 1iceA1 VAL 200 HB 0.00 -0.03 0.10 -0.04 2.12 2.15 1iceA1 VAL 200 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 1iceA1 VAL 200 HG23 0.02 0.06 -0.21 -0.04 0.95 0.78 1iceA1 ASP 201 H 0.07 0.60 0.35 -0.55 8.40 8.87 1iceA1 ASP 201 HA 0.01 0.14 1.02 -0.75 4.63 5.05 1iceA1 ASP 201 HB2 0.03 0.02 0.25 -0.04 2.71 2.97 1iceA1 ASP 201 HB3 0.01 -0.02 -0.05 -0.04 2.70 2.59 1iceA1 VAL 202 H -0.02 0.22 0.16 -0.55 8.24 8.05 1iceA1 VAL 202 HA -0.07 0.23 0.99 -0.75 4.13 4.53 1iceA1 VAL 202 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 1iceA1 VAL 202 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.74 1iceA1 VAL 202 HG23 -0.04 0.02 -0.14 -0.04 0.95 0.75 1iceA1 LYS 203 H -0.08 0.76 0.37 -0.55 8.42 8.91 1iceA1 LYS 203 HA -0.04 0.16 0.88 -0.75 4.32 4.57 1iceA1 LYS 203 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.81 1iceA1 LYS 203 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.71 1iceA1 LYS 203 HG2 -0.04 -0.01 -0.34 -0.04 1.46 1.03 1iceA1 LYS 203 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.30 1iceA1 LYS 203 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1iceA1 LYS 203 HD3 -0.02 0.17 0.09 -0.04 1.68 1.89 1iceA1 LYS 203 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 1iceA1 LYS 203 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1iceA1 LYS 204 H -0.04 0.26 0.17 -0.55 8.42 8.26 1iceA1 LYS 204 HA -0.06 0.26 1.27 -0.75 4.32 5.03 1iceA1 LYS 204 HB2 -0.05 0.01 -0.02 -0.04 1.87 1.77 1iceA1 LYS 204 HB3 -0.06 -0.04 0.18 -0.04 1.79 1.83 1iceA1 LYS 204 HG2 -0.04 0.04 -0.28 -0.04 1.46 1.13 1iceA1 LYS 204 HG3 -0.04 0.02 -0.12 -0.04 1.46 1.29 1iceA1 LYS 204 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 1iceA1 LYS 204 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.51 1iceA1 LYS 204 HE2 -0.03 0.01 -0.09 -0.04 2.99 2.85 1iceA1 LYS 204 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 1iceA1 ASN 205 H -0.11 0.46 0.48 -0.55 8.53 8.82 1iceA1 ASN 205 HA -0.21 -0.04 0.53 -0.75 4.76 4.28 1iceA1 ASN 205 HB2 -0.07 0.12 0.07 -0.04 2.88 2.95 1iceA1 ASN 205 HB3 -0.12 0.10 0.25 -0.04 2.79 2.97 1iceA1 ASN 205 HD21 -0.05 -0.06 0.08 -0.04 7.03 6.96 1iceA1 ASN 205 HD22 -0.05 0.11 0.02 -0.04 7.74 7.78 1iceA1 LEU 206 H -0.08 0.05 -0.07 -0.55 8.37 7.72 1iceA1 LEU 206 HA -0.03 0.29 0.85 -0.75 4.35 4.71 1iceA1 LEU 206 HB2 -0.01 -0.00 -0.12 -0.04 1.64 1.46 1iceA1 LEU 206 HB3 -0.00 -0.21 0.06 -0.04 1.64 1.45 1iceA1 LEU 206 HG -0.04 -0.04 -0.50 -0.04 1.64 1.03 1iceA1 LEU 206 HD13 -0.01 0.01 -0.22 -0.04 0.93 0.67 1iceA1 LEU 206 HD23 -0.02 0.05 -0.14 -0.04 0.89 0.74 1iceA1 THR 207 H 0.01 0.21 0.22 -0.55 8.28 8.17 1iceA1 THR 207 HA 0.03 0.01 0.90 -0.75 4.39 4.57 1iceA1 THR 207 HB 0.01 0.01 0.10 -0.04 4.32 4.41 1iceA1 THR 207 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.16 1iceA1 ALA 208 H 0.05 0.18 0.06 -0.55 8.40 8.13 1iceA1 ALA 208 HA 0.03 0.09 0.17 -0.75 4.34 3.87 1iceA1 ALA 208 HB3 0.03 0.03 -0.18 -0.04 1.41 1.25 1iceA1 SER 209 H 0.03 0.03 -0.36 -0.55 8.46 7.61 1iceA1 SER 209 HA 0.03 0.14 0.48 -0.75 4.49 4.38 1iceA1 SER 209 HB2 0.02 0.05 -0.06 -0.04 3.95 3.92 1iceA1 SER 209 HB3 0.02 0.10 0.04 -0.04 3.93 4.06 1iceA1 ASP 210 H 0.02 -0.01 -0.03 -0.55 8.40 7.84 1iceA1 ASP 210 HA 0.02 0.11 0.46 -0.75 4.63 4.47 1iceA1 ASP 210 HB2 0.01 -0.41 0.22 -0.04 2.71 2.49 1iceA1 ASP 210 HB3 0.01 0.13 0.07 -0.04 2.70 2.86 1iceA1 MET 211 H 0.03 0.65 -0.17 -0.55 8.47 8.44 1iceA1 MET 211 HA 0.05 0.03 0.30 -0.75 4.52 4.14 1iceA1 MET 211 HB2 0.06 0.09 -0.02 -0.04 2.15 2.23 1iceA1 MET 211 HB3 0.12 0.04 -0.13 -0.04 2.03 2.02 1iceA1 MET 211 HG2 0.09 0.04 -0.16 -0.04 2.63 2.55 1iceA1 MET 211 HG3 0.04 -0.16 -0.28 -0.04 2.56 2.13 1iceA1 MET 211 HE3 0.11 0.02 -0.22 -0.04 2.10 1.96 1iceA1 THR 212 H 0.04 0.55 -0.11 -0.55 8.28 8.21 1iceA1 THR 212 HA 0.05 0.01 0.41 -0.75 4.39 4.10 1iceA1 THR 212 HB 0.03 0.05 0.24 -0.04 4.32 4.61 1iceA1 THR 212 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 1iceA1 THR 213 H 0.04 0.60 -0.05 -0.55 8.28 8.32 1iceA1 THR 213 HA 0.04 0.02 0.46 -0.75 4.39 4.16 1iceA1 THR 213 HB 0.03 0.06 0.21 -0.04 4.32 4.58 1iceA1 THR 213 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 1iceA1 GLU 214 H 0.04 0.69 -0.04 -0.55 8.60 8.74 1iceA1 GLU 214 HA 0.06 -0.00 0.44 -0.75 4.29 4.02 1iceA1 GLU 214 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 1iceA1 GLU 214 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.86 1iceA1 GLU 214 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 1iceA1 GLU 214 HG3 -0.00 -0.08 -0.05 -0.04 2.34 2.17 1iceA1 LEU 215 H 0.06 0.53 -0.27 -0.55 8.37 8.14 1iceA1 LEU 215 HA 0.10 -0.00 0.39 -0.75 4.35 4.08 1iceA1 LEU 215 HB2 0.06 0.15 0.17 -0.04 1.64 1.98 1iceA1 LEU 215 HB3 0.06 0.01 -0.07 -0.04 1.64 1.61 1iceA1 LEU 215 HG 0.10 0.04 -0.03 -0.04 1.64 1.72 1iceA1 LEU 215 HD13 0.10 -0.04 -0.17 -0.04 0.93 0.78 1iceA1 LEU 215 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1iceA1 GLU 216 H 0.05 0.55 -0.01 -0.55 8.60 8.65 1iceA1 GLU 216 HA -0.05 0.11 0.44 -0.75 4.29 4.04 1iceA1 GLU 216 HB2 0.05 0.03 0.17 -0.04 2.09 2.30 1iceA1 GLU 216 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 1iceA1 GLU 216 HG2 0.00 0.03 0.03 -0.04 2.34 2.37 1iceA1 GLU 216 HG3 0.03 0.07 0.01 -0.04 2.34 2.40 1iceA1 ALA 217 H 0.08 0.51 -0.19 -0.55 8.40 8.26 1iceA1 ALA 217 HA 0.14 0.04 0.61 -0.75 4.34 4.37 1iceA1 ALA 217 HB3 0.09 0.00 0.09 -0.04 1.41 1.55 1iceA1 PHE 218 H 0.22 0.70 -0.01 -0.55 8.34 8.69 1iceA1 PHE 218 HA 0.05 -0.07 0.39 -0.75 4.62 4.24 1iceA1 PHE 218 HB2 0.02 0.02 0.12 -0.04 3.15 3.28 1iceA1 PHE 218 HB3 0.03 0.12 0.13 -0.04 3.06 3.29 1iceA1 PHE 218 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 1iceA1 PHE 218 HE2 0.03 0.02 -0.14 -0.04 7.38 7.24 1iceA1 PHE 218 HZ 0.17 0.03 -0.33 -0.04 7.32 7.15 1iceA1 ALA 219 H 0.08 0.66 -0.14 -0.55 8.40 8.45 1iceA1 ALA 219 HA -0.03 -0.02 0.47 -0.75 4.34 4.00 1iceA1 ALA 219 HB3 -0.21 0.08 0.15 -0.04 1.41 1.39 1iceA1 HIS 220 H -0.03 0.40 -0.58 -0.55 8.41 7.65 1iceA1 HIS 220 HA 0.01 0.16 0.78 -0.75 4.63 4.83 1iceA1 HIS 220 HB2 0.01 0.06 0.18 -0.04 3.26 3.46 1iceA1 HIS 220 HB3 -0.01 -0.14 0.15 -0.04 3.20 3.16 1iceA1 HIS 220 HD2 0.01 0.04 -0.05 -0.04 6.97 6.93 1iceA1 HIS 220 HE1 0.02 -0.12 0.00 -0.04 7.75 7.61 1iceA1 ARG 221 H -0.12 0.38 -0.13 -0.55 8.46 8.05 1iceA1 ARG 221 HA -0.09 0.04 0.53 -0.75 4.34 4.06 1iceA1 ARG 221 HB2 -0.78 0.08 0.14 -0.04 1.90 1.30 1iceA1 ARG 221 HB3 -0.34 -0.18 0.03 -0.04 1.80 1.27 1iceA1 ARG 221 HG2 -0.15 0.17 0.05 -0.04 1.67 1.70 1iceA1 ARG 221 HG3 -0.34 -0.03 0.04 -0.04 1.67 1.30 1iceA1 ARG 221 HD2 -0.07 0.03 0.02 -0.04 3.22 3.16 1iceA1 ARG 221 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.07 1iceA1 PRO 222 HA -0.04 0.10 0.43 -0.51 4.44 4.42 1iceA1 PRO 222 HB2 -0.04 0.02 0.03 -0.04 2.28 2.24 1iceA1 PRO 222 HB3 -0.03 0.04 0.15 -0.04 2.02 2.14 1iceA1 PRO 222 HG2 -0.07 -0.04 0.12 -0.04 2.03 2.00 1iceA1 PRO 222 HG3 -0.04 0.03 0.11 -0.04 2.03 2.09 1iceA1 PRO 222 HD2 -0.08 0.03 0.30 -0.04 3.68 3.88 1iceA1 PRO 222 HD3 -0.04 0.25 0.29 -0.04 3.65 4.10 1iceA1 GLU 223 H -0.17 0.07 -0.26 -0.55 8.60 7.69 1iceA1 GLU 223 HA -0.07 0.02 0.27 -0.75 4.29 3.75 1iceA1 GLU 223 HB2 -0.25 -0.03 -0.01 -0.04 2.09 1.76 1iceA1 GLU 223 HB3 -0.10 0.20 -0.02 -0.04 1.99 2.03 1iceA1 GLU 223 HG2 -0.07 0.03 -0.02 -0.04 2.34 2.24 1iceA1 GLU 223 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.20 1iceA1 HIS 224 H -0.42 0.28 -0.37 -0.55 8.41 7.36 1iceA1 HIS 224 HA -0.06 0.01 0.45 -0.75 4.63 4.27 1iceA1 HIS 224 HB2 -0.09 0.12 0.02 -0.04 3.26 3.28 1iceA1 HIS 224 HB3 -0.07 0.02 -0.18 -0.04 3.20 2.93 1iceA1 HIS 224 HD2 -0.23 0.15 -0.01 -0.04 6.97 6.83 1iceA1 HIS 224 HE1 -0.56 -0.10 -0.03 -0.04 7.75 7.02 1iceA1 LYS 225 H 0.02 0.33 -0.16 -0.55 8.42 8.06 1iceA1 LYS 225 HA 0.03 0.10 0.47 -0.75 4.32 4.16 1iceA1 LYS 225 HB2 -0.00 0.21 0.18 -0.04 1.87 2.22 1iceA1 LYS 225 HB3 0.00 -0.07 -0.02 -0.04 1.79 1.66 1iceA1 LYS 225 HG2 0.02 0.03 0.11 -0.04 1.46 1.57 1iceA1 LYS 225 HG3 0.02 -0.00 0.09 -0.04 1.46 1.53 1iceA1 LYS 225 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 1iceA1 LYS 225 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1iceA1 LYS 225 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1iceA1 LYS 225 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1iceA1 THR 226 H -0.00 0.34 -0.28 -0.55 8.28 7.79 1iceA1 THR 226 HA 0.00 0.21 1.06 -0.75 4.39 4.90 1iceA1 THR 226 HB -0.02 -0.07 0.28 -0.04 4.32 4.48 1iceA1 THR 226 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 1iceA1 SER 227 H 0.04 0.79 -0.12 -0.55 8.46 8.62 1iceA1 SER 227 HA 0.01 -0.06 0.86 -0.75 4.49 4.54 1iceA1 SER 227 HB2 0.08 0.17 0.05 -0.04 3.95 4.21 1iceA1 SER 227 HB3 0.11 0.13 0.15 -0.04 3.93 4.28 1iceA1 ASP 228 H 0.02 0.02 0.17 -0.55 8.40 8.06 1iceA1 ASP 228 HA 0.02 0.33 1.00 -0.75 4.63 5.23 1iceA1 ASP 228 HB2 0.04 0.20 0.24 -0.04 2.71 3.16 1iceA1 ASP 228 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 1iceA1 SER 229 H 0.09 0.17 0.21 -0.55 8.46 8.38 1iceA1 SER 229 HA -0.05 0.20 0.51 -0.75 4.49 4.39 1iceA1 SER 229 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 1iceA1 SER 229 HB3 0.03 0.09 -0.03 -0.04 3.93 3.97 1iceA1 THR 230 H -0.08 0.68 0.41 -0.55 8.28 8.74 1iceA1 THR 230 HA 0.33 0.17 0.20 -0.75 4.39 4.33 1iceA1 THR 230 HB 0.07 0.12 0.07 -0.04 4.32 4.53 1iceA1 THR 230 HG23 -0.01 -0.02 -0.16 -0.04 1.22 1.00 1iceA1 PHE 231 H 0.15 0.35 0.25 -0.55 8.34 8.54 1iceA1 PHE 231 HA -0.13 0.26 1.00 -0.75 4.62 4.99 1iceA1 PHE 231 HB2 -0.45 -0.04 0.11 -0.04 3.15 2.73 1iceA1 PHE 231 HB3 -0.23 -0.02 -0.07 -0.04 3.06 2.69 1iceA1 PHE 231 HD2 -0.46 -0.02 -0.21 -0.04 7.28 6.55 1iceA1 PHE 231 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.21 1iceA1 PHE 231 HZ -0.02 -0.00 -0.07 -0.04 7.32 7.18 1iceA1 LEU 232 H -0.07 0.55 0.28 -0.55 8.37 8.58 1iceA1 LEU 232 HA -0.25 0.20 1.13 -0.75 4.35 4.67 1iceA1 LEU 232 HB2 -0.01 -0.07 0.07 -0.04 1.64 1.59 1iceA1 LEU 232 HB3 -0.37 -0.02 0.04 -0.04 1.64 1.25 1iceA1 LEU 232 HG -0.27 0.05 -0.25 -0.04 1.64 1.13 1iceA1 LEU 232 HD13 -0.06 0.02 -0.21 -0.04 0.93 0.64 1iceA1 LEU 232 HD23 -0.23 0.00 -0.09 -0.04 0.89 0.52 1iceA1 VAL 233 H -0.34 0.76 0.45 -0.55 8.24 8.55 1iceA1 VAL 233 HA -0.02 0.22 1.09 -0.75 4.13 4.67 1iceA1 VAL 233 HB -0.13 -0.09 0.13 -0.04 2.12 1.99 1iceA1 VAL 233 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 1iceA1 VAL 233 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.65 1iceA1 PHE 234 H 0.19 0.71 0.42 -0.55 8.34 9.11 1iceA1 PHE 234 HA -0.03 0.28 1.10 -0.75 4.62 5.21 1iceA1 PHE 234 HB2 -0.01 -0.02 0.13 -0.04 3.15 3.20 1iceA1 PHE 234 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.93 1iceA1 PHE 234 HD2 -0.03 0.05 -0.10 -0.04 7.28 7.15 1iceA1 PHE 234 HE2 -0.06 -0.00 -0.15 -0.04 7.38 7.13 1iceA1 PHE 234 HZ -0.08 0.04 -0.13 -0.04 7.32 7.11 1iceA1 MET 235 H 0.06 0.55 0.40 -0.55 8.47 8.94 1iceA1 MET 235 HA 0.06 0.28 1.01 -0.75 4.52 5.11 1iceA1 MET 235 HB2 -0.00 -0.12 0.19 -0.04 2.15 2.18 1iceA1 MET 235 HB3 0.01 -0.01 0.08 -0.04 2.03 2.07 1iceA1 MET 235 HG2 0.01 0.03 -0.01 -0.04 2.63 2.63 1iceA1 MET 235 HG3 -0.00 -0.03 -0.62 -0.04 2.56 1.87 1iceA1 MET 235 HE3 -0.04 -0.00 -0.18 -0.04 2.10 1.84 1iceA1 SER 236 H 0.06 0.85 0.41 -0.55 8.46 9.24 1iceA1 SER 236 HA 0.12 0.07 0.49 -0.75 4.49 4.42 1iceA1 SER 236 HB2 0.13 0.00 0.09 -0.04 3.95 4.13 1iceA1 SER 236 HB3 0.13 -0.04 -0.01 -0.04 3.93 3.97 1iceA1 HIS 237 H 0.06 0.13 0.21 -0.55 8.41 8.26 1iceA1 HIS 237 HA -0.03 0.04 0.85 -0.75 4.63 4.73 1iceA1 HIS 237 HB2 -0.36 -0.03 0.12 -0.04 3.26 2.96 1iceA1 HIS 237 HB3 -0.16 0.03 0.04 -0.04 3.20 3.07 1iceA1 HIS 237 HD2 -1.22 -0.03 -0.04 -0.04 6.97 5.63 1iceA1 HIS 237 HE1 -0.06 0.01 0.01 -0.04 7.75 7.67 1iceA1 GLY 238 H 0.07 0.20 0.34 -0.55 8.43 8.50 1iceA1 GLY 238 HA2 -0.02 -0.06 0.65 -0.51 4.01 4.08 1iceA1 GLY 238 HA3 0.00 0.16 0.36 -0.51 4.01 4.02 1iceA1 ILE 239 H -0.06 0.66 0.26 -0.55 8.25 8.57 1iceA1 ILE 239 HA -0.02 0.15 0.59 -0.75 4.18 4.15 1iceA1 ILE 239 HB -0.02 -0.09 0.12 -0.04 1.89 1.87 1iceA1 ILE 239 HG12 -0.14 0.06 -0.11 -0.04 1.49 1.25 1iceA1 ILE 239 HG13 -0.05 -0.20 -0.21 -0.04 1.21 0.71 1iceA1 ILE 239 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 1iceA1 ILE 239 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 1iceA1 ARG 240 H -0.02 0.10 0.04 -0.55 8.46 8.03 1iceA1 ARG 240 HA -0.02 0.17 0.39 -0.75 4.34 4.13 1iceA1 ARG 240 HB2 -0.01 0.15 0.18 -0.04 1.90 2.17 1iceA1 ARG 240 HB3 -0.01 -0.09 0.13 -0.04 1.80 1.79 1iceA1 ARG 240 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1iceA1 ARG 240 HG3 -0.02 -0.01 -0.08 -0.04 1.67 1.52 1iceA1 ARG 240 HD2 -0.02 0.04 0.11 -0.04 3.22 3.31 1iceA1 ARG 240 HD3 -0.02 0.01 0.08 -0.04 3.22 3.26 1iceA1 GLU 241 H -0.02 0.00 -0.21 -0.55 8.60 7.82 1iceA1 GLU 241 HA -0.02 0.13 0.57 -0.75 4.29 4.21 1iceA1 GLU 241 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.05 1iceA1 GLU 241 HB3 -0.03 -0.04 -0.12 -0.04 1.99 1.77 1iceA1 GLU 241 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1iceA1 GLU 241 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1iceA1 GLY 242 H -0.05 0.19 -0.19 -0.55 8.43 7.84 1iceA1 GLY 242 HA2 -0.05 0.07 0.20 -0.51 4.01 3.72 1iceA1 GLY 242 HA3 -0.05 0.16 0.64 -0.51 4.01 4.25 1iceA1 ILE 243 H -0.07 0.43 0.23 -0.55 8.25 8.29 1iceA1 ILE 243 HA -0.02 0.14 0.58 -0.75 4.18 4.14 1iceA1 ILE 243 HB -0.05 -0.12 0.01 -0.04 1.89 1.69 1iceA1 ILE 243 HG12 -0.05 0.08 -0.11 -0.04 1.49 1.37 1iceA1 ILE 243 HG13 -0.12 -0.03 0.05 -0.04 1.21 1.07 1iceA1 ILE 243 HG23 0.06 0.04 -0.11 -0.04 0.93 0.89 1iceA1 ILE 243 HD13 -0.29 -0.00 -0.11 -0.04 0.88 0.44 1iceA1 CYS 244 H 0.03 0.66 0.28 -0.55 8.50 8.93 1iceA1 CYS 244 HA -0.08 0.24 0.98 -0.75 4.58 4.96 1iceA1 CYS 244 HB2 0.14 0.02 0.09 -0.04 2.97 3.18 1iceA1 CYS 244 HB3 0.12 0.07 0.01 -0.04 2.97 3.13 1iceA1 GLY 245 H 0.07 0.52 0.22 -0.55 8.43 8.69 1iceA1 GLY 245 HA2 0.08 0.20 0.71 -0.51 4.01 4.48 1iceA1 GLY 245 HA3 0.08 -0.35 0.41 -0.51 4.01 3.64 1iceA1 LYS 246 H -0.02 0.85 0.40 -0.55 8.42 9.10 1iceA1 LYS 246 HA -0.13 0.07 0.19 -0.75 4.32 3.70 1iceA1 LYS 246 HB2 -0.13 0.08 0.13 -0.04 1.87 1.91 1iceA1 LYS 246 HB3 -0.22 -0.01 0.09 -0.04 1.79 1.61 1iceA1 LYS 246 HG2 -0.02 -0.05 -0.11 -0.04 1.46 1.24 1iceA1 LYS 246 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.27 1iceA1 LYS 246 HD2 -0.06 0.32 -0.08 -0.04 1.69 1.83 1iceA1 LYS 246 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.49 1iceA1 LYS 246 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 1iceA1 LYS 246 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.79 1iceA1 LYS 247 H 0.09 0.00 -0.15 -0.55 8.42 7.81 1iceA1 LYS 247 HA 0.09 0.10 0.55 -0.75 4.32 4.32 1iceA1 LYS 247 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 1iceA1 LYS 247 HB3 0.07 -0.11 0.02 -0.04 1.79 1.73 1iceA1 LYS 247 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1iceA1 LYS 247 HG3 0.05 0.02 0.01 -0.04 1.46 1.49 1iceA1 LYS 247 HD2 0.04 0.03 0.05 -0.04 1.69 1.76 1iceA1 LYS 247 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1iceA1 LYS 247 HE2 0.02 0.03 -0.01 -0.04 2.99 3.00 1iceA1 LYS 247 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1iceA1 HIS 248 H 0.31 0.43 -0.42 -0.55 8.41 8.19 1iceA1 HIS 248 HA 0.06 0.00 0.48 -0.75 4.63 4.41 1iceA1 HIS 248 HB2 0.12 0.05 0.21 -0.04 3.26 3.59 1iceA1 HIS 248 HB3 0.11 0.00 0.08 -0.04 3.20 3.34 1iceA1 HIS 248 HD2 -0.07 -0.04 -0.20 -0.04 6.97 6.62 1iceA1 HIS 248 HE1 -0.00 -0.02 -0.10 -0.04 7.75 7.59 1iceA1 SER 249 H -0.32 0.65 0.40 -0.55 8.46 8.64 1iceA1 SER 249 HA -0.20 0.14 0.70 -0.75 4.49 4.37 1iceA1 SER 249 HB2 -0.09 -0.00 0.17 -0.04 3.95 3.99 1iceA1 SER 249 HB3 -0.07 0.16 -0.02 -0.04 3.93 3.96 1iceA1 GLU 250 H -0.16 0.18 0.10 -0.55 8.60 8.18 1iceA1 GLU 250 HA -0.16 0.10 0.57 -0.75 4.29 4.04 1iceA1 GLU 250 HB2 -0.07 -0.02 0.09 -0.04 2.09 2.05 1iceA1 GLU 250 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.94 1iceA1 GLU 250 HG2 -0.05 0.01 0.03 -0.04 2.34 2.29 1iceA1 GLU 250 HG3 -0.08 -0.02 0.03 -0.04 2.34 2.23 1iceA1 GLN 251 H -0.11 -0.08 -0.34 -0.55 8.47 7.40 1iceA1 GLN 251 HA -0.03 0.26 0.71 -0.75 4.36 4.54 1iceA1 GLN 251 HB2 -0.02 0.05 -0.02 -0.04 2.15 2.11 1iceA1 GLN 251 HB3 -0.03 0.02 -0.07 -0.04 2.02 1.90 1iceA1 GLN 251 HG2 -0.04 -0.04 0.00 -0.04 2.40 2.28 1iceA1 GLN 251 HG3 -0.03 0.06 -0.03 -0.04 2.39 2.35 1iceA1 GLN 251 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 1iceA1 GLN 251 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.66 1iceA1 VAL 252 H -0.06 0.01 0.01 -0.55 8.24 7.65 1iceA1 VAL 252 HA 0.01 0.24 0.60 -0.75 4.13 4.23 1iceA1 VAL 252 HB -0.01 -0.08 0.09 -0.04 2.12 2.09 1iceA1 VAL 252 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 1iceA1 VAL 252 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1iceA1 PRO 253 HA 0.40 0.11 0.64 -0.51 4.44 5.08 1iceA1 PRO 253 HB2 0.09 -0.05 -0.07 -0.04 2.28 2.21 1iceA1 PRO 253 HB3 0.20 0.04 -0.06 -0.04 2.02 2.15 1iceA1 PRO 253 HG2 0.05 0.04 -0.02 -0.04 2.03 2.06 1iceA1 PRO 253 HG3 0.06 0.14 -0.18 -0.04 2.03 2.00 1iceA1 PRO 253 HD2 0.04 0.08 0.16 -0.04 3.68 3.93 1iceA1 PRO 253 HD3 0.03 0.27 0.04 -0.04 3.65 3.95 1iceA1 ASP 254 H 0.53 0.25 0.03 -0.55 8.40 8.67 1iceA1 ASP 254 HA 0.08 0.17 0.73 -0.75 4.63 4.86 1iceA1 ASP 254 HB2 0.15 0.18 -0.33 -0.04 2.71 2.67 1iceA1 ASP 254 HB3 0.17 0.04 0.20 -0.04 2.70 3.07 1iceA1 ILE 255 H 0.03 0.29 -0.14 -0.55 8.25 7.89 1iceA1 ILE 255 HA -0.07 0.37 0.79 -0.75 4.18 4.53 1iceA1 ILE 255 HB -0.01 0.01 -0.08 -0.04 1.89 1.78 1iceA1 ILE 255 HG12 0.02 -0.14 -0.30 -0.04 1.49 1.03 1iceA1 ILE 255 HG13 -0.02 0.03 -0.18 -0.04 1.21 1.01 1iceA1 ILE 255 HG23 -0.04 -0.02 -0.59 -0.04 0.93 0.23 1iceA1 ILE 255 HD13 -0.27 0.05 -0.30 -0.04 0.88 0.32 1iceA1 LEU 256 H -0.03 0.81 0.18 -0.55 8.37 8.78 1iceA1 LEU 256 HA -0.02 0.10 0.87 -0.75 4.35 4.54 1iceA1 LEU 256 HB2 -0.01 -0.09 -0.03 -0.04 1.64 1.48 1iceA1 LEU 256 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 1iceA1 LEU 256 HG -0.10 0.07 -0.27 -0.04 1.64 1.29 1iceA1 LEU 256 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 1iceA1 LEU 256 HD23 -0.08 0.00 -0.15 -0.04 0.89 0.61 1iceA1 GLN 257 H -0.03 0.17 0.03 -0.55 8.47 8.10 1iceA1 GLN 257 HA -0.04 0.28 0.41 -0.75 4.36 4.26 1iceA1 GLN 257 HB2 -0.01 0.07 0.11 -0.04 2.15 2.27 1iceA1 GLN 257 HB3 -0.02 -0.21 0.12 -0.04 2.02 1.87 1iceA1 GLN 257 HG2 -0.02 0.00 -0.01 -0.04 2.40 2.34 1iceA1 GLN 257 HG3 -0.03 0.04 0.07 -0.04 2.39 2.43 1iceA1 GLN 257 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1iceA1 GLN 257 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1iceA1 LEU 258 H -0.05 0.37 0.32 -0.55 8.37 8.47 1iceA1 LEU 258 HA -0.07 0.05 0.48 -0.75 4.35 4.06 1iceA1 LEU 258 HB2 -0.05 0.08 0.15 -0.04 1.64 1.77 1iceA1 LEU 258 HB3 -0.05 -0.00 0.15 -0.04 1.64 1.70 1iceA1 LEU 258 HG -0.09 -0.03 -0.36 -0.04 1.64 1.13 1iceA1 LEU 258 HD13 -0.03 0.01 0.00 -0.04 0.93 0.87 1iceA1 LEU 258 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.75 1iceA1 ASN 259 H -0.02 0.10 -0.26 -0.55 8.53 7.81 1iceA1 ASN 259 HA 0.17 0.37 1.56 -0.75 4.76 6.11 1iceA1 ASN 259 HB2 0.02 -0.01 0.19 -0.04 2.88 3.03 1iceA1 ASN 259 HB3 -0.11 0.06 -0.02 -0.04 2.79 2.68 1iceA1 ASN 259 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 1iceA1 ASN 259 HD22 -0.02 0.03 0.00 -0.04 7.74 7.71 1iceA1 ALA 260 H 0.00 0.36 -0.12 -0.55 8.40 8.10 1iceA1 ALA 260 HA 0.02 0.09 0.65 -0.75 4.34 4.35 1iceA1 ALA 260 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 1iceA1 ILE 261 H -0.00 0.30 -0.21 -0.55 8.25 7.79 1iceA1 ILE 261 HA -0.01 0.07 0.25 -0.75 4.18 3.74 1iceA1 ILE 261 HB 0.02 0.20 0.07 -0.04 1.89 2.14 1iceA1 ILE 261 HG12 -0.23 -0.02 -0.10 -0.04 1.49 1.09 1iceA1 ILE 261 HG13 -0.14 -0.02 -0.07 -0.04 1.21 0.94 1iceA1 ILE 261 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 1iceA1 ILE 261 HD13 -0.65 0.00 -0.09 -0.04 0.88 0.10 1iceA1 PHE 262 H 0.30 0.04 -0.32 -0.55 8.34 7.80 1iceA1 PHE 262 HA -0.01 0.12 0.31 -0.75 4.62 4.28 1iceA1 PHE 262 HB2 -0.03 -0.04 0.16 -0.04 3.15 3.20 1iceA1 PHE 262 HB3 -0.02 0.02 -0.08 -0.04 3.06 2.94 1iceA1 PHE 262 HD2 -0.03 0.03 0.02 -0.04 7.28 7.25 1iceA1 PHE 262 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1iceA1 PHE 262 HZ -0.03 0.02 0.00 -0.04 7.32 7.28 1iceA1 ASN 263 H 0.14 0.36 -0.18 -0.55 8.53 8.30 1iceA1 ASN 263 HA 0.06 -0.03 0.37 -0.75 4.76 4.41 1iceA1 ASN 263 HB2 0.05 0.09 0.25 -0.04 2.88 3.23 1iceA1 ASN 263 HB3 0.03 -0.02 -0.01 -0.04 2.79 2.75 1iceA1 ASN 263 HD21 0.02 -0.07 0.00 -0.04 7.03 6.94 1iceA1 ASN 263 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 1iceA1 MET 264 H 0.02 0.56 -0.23 -0.55 8.47 8.28 1iceA1 MET 264 HA 0.00 0.03 0.51 -0.75 4.52 4.30 1iceA1 MET 264 HB2 0.01 0.09 0.01 -0.04 2.15 2.22 1iceA1 MET 264 HB3 0.01 0.03 -0.14 -0.04 2.03 1.89 1iceA1 MET 264 HG2 0.01 0.03 -0.00 -0.04 2.63 2.62 1iceA1 MET 264 HG3 0.02 -0.07 -0.02 -0.04 2.56 2.45 1iceA1 MET 264 HE3 0.02 -0.03 -0.12 -0.04 2.10 1.93 1iceA1 LEU 265 H -0.04 0.35 -0.43 -0.55 8.37 7.70 1iceA1 LEU 265 HA -0.04 0.32 1.00 -0.75 4.35 4.88 1iceA1 LEU 265 HB2 -0.13 0.03 0.01 -0.04 1.64 1.51 1iceA1 LEU 265 HB3 -0.10 -0.03 0.06 -0.04 1.64 1.53 1iceA1 LEU 265 HG -0.00 0.12 -0.05 -0.04 1.64 1.66 1iceA1 LEU 265 HD13 0.03 -0.05 -0.31 -0.04 0.93 0.56 1iceA1 LEU 265 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1iceA1 ASN 266 H -0.01 0.24 -0.20 -0.55 8.53 8.02 1iceA1 ASN 266 HA -0.01 0.14 0.51 -0.75 4.76 4.65 1iceA1 ASN 266 HB2 0.03 -0.12 0.14 -0.04 2.88 2.88 1iceA1 ASN 266 HB3 0.04 0.12 0.07 -0.04 2.79 2.98 1iceA1 ASN 266 HD21 0.03 -0.04 0.06 -0.04 7.03 7.04 1iceA1 ASN 266 HD22 0.04 -0.04 0.04 -0.04 7.74 7.75 1iceA1 THR 267 H 0.01 0.11 0.09 -0.55 8.28 7.94 1iceA1 THR 267 HA -0.00 0.19 0.04 -0.75 4.39 3.86 1iceA1 THR 267 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 1iceA1 THR 267 HG23 0.01 0.02 -0.01 -0.04 1.22 1.19 1iceA1 LYS 268 H 0.01 -0.03 -0.35 -0.55 8.42 7.51 1iceA1 LYS 268 HA 0.02 0.08 0.53 -0.75 4.32 4.19 1iceA1 LYS 268 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 1iceA1 LYS 268 HB3 0.02 -0.07 0.08 -0.04 1.79 1.77 1iceA1 LYS 268 HG2 0.02 0.10 -0.29 -0.04 1.46 1.24 1iceA1 LYS 268 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.40 1iceA1 LYS 268 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1iceA1 LYS 268 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1iceA1 LYS 268 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 1iceA1 LYS 268 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1iceA1 ASN 269 H 0.01 0.02 -0.17 -0.55 8.53 7.84 1iceA1 ASN 269 HA 0.01 0.02 0.28 -0.75 4.76 4.32 1iceA1 ASN 269 HB2 -0.01 0.04 -0.04 -0.04 2.88 2.83 1iceA1 ASN 269 HB3 -0.03 0.09 0.11 -0.04 2.79 2.92 1iceA1 ASN 269 HD21 0.02 -0.14 -0.04 -0.04 7.03 6.83 1iceA1 ASN 269 HD22 0.01 0.47 0.11 -0.04 7.74 8.29 1iceA1 CYS 270 H -0.01 0.36 -0.69 -0.55 8.50 7.61 1iceA1 CYS 270 HA -0.03 0.20 0.77 -0.75 4.58 4.76 1iceA1 CYS 270 HB2 -0.06 0.09 -0.26 -0.04 2.97 2.71 1iceA1 CYS 270 HB3 -0.06 0.13 -0.14 -0.04 2.97 2.86 1iceA1 PRO 271 HA 0.00 -0.01 0.38 -0.51 4.44 4.31 1iceA1 PRO 271 HB2 0.02 -0.03 0.04 -0.04 2.28 2.26 1iceA1 PRO 271 HB3 0.02 0.10 0.19 -0.04 2.02 2.28 1iceA1 PRO 271 HG2 0.03 -0.03 0.03 -0.04 2.03 2.02 1iceA1 PRO 271 HG3 0.03 -0.00 0.06 -0.04 2.03 2.08 1iceA1 PRO 271 HD2 0.03 0.17 -0.08 -0.04 3.68 3.76 1iceA1 PRO 271 HD3 0.02 0.44 -0.09 -0.04 3.65 3.98 1iceA1 SER 272 H 0.02 0.12 -0.41 -0.55 8.46 7.63 1iceA1 SER 272 HA 0.02 0.01 0.40 -0.75 4.49 4.17 1iceA1 SER 272 HB2 0.03 0.05 -0.18 -0.04 3.95 3.82 1iceA1 SER 272 HB3 0.05 -0.07 -0.04 -0.04 3.93 3.83 1iceA1 LEU 273 H -0.06 0.57 -0.25 -0.55 8.37 8.08 1iceA1 LEU 273 HA -0.05 0.28 0.74 -0.75 4.35 4.56 1iceA1 LEU 273 HB2 -0.13 0.08 -0.01 -0.04 1.64 1.54 1iceA1 LEU 273 HB3 -0.11 -0.05 0.01 -0.04 1.64 1.44 1iceA1 LEU 273 HG -0.31 -0.05 -0.25 -0.04 1.64 0.98 1iceA1 LEU 273 HD13 -0.45 -0.02 -0.11 -0.04 0.93 0.31 1iceA1 LEU 273 HD23 -0.10 0.04 -0.22 -0.04 0.89 0.56 1iceA1 LYS 274 H -0.02 0.45 -0.33 -0.55 8.42 7.97 1iceA1 LYS 274 HA -0.01 -0.14 0.49 -0.75 4.32 3.90 1iceA1 LYS 274 HB2 0.00 -0.03 0.17 -0.04 1.87 1.98 1iceA1 LYS 274 HB3 0.01 0.12 0.10 -0.04 1.79 1.98 1iceA1 LYS 274 HG2 0.02 0.05 -0.31 -0.04 1.46 1.17 1iceA1 LYS 274 HG3 0.02 -0.12 0.03 -0.04 1.46 1.35 1iceA1 LYS 274 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1iceA1 LYS 274 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1iceA1 LYS 274 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1iceA1 LYS 274 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1iceA1 ASP 275 H 0.02 0.00 0.19 -0.55 8.40 8.06 1iceA1 ASP 275 HA 0.07 -0.09 0.33 -0.75 4.63 4.18 1iceA1 ASP 275 HB2 0.05 0.25 0.02 -0.04 2.71 2.99 1iceA1 ASP 275 HB3 0.10 -0.03 0.22 -0.04 2.70 2.94 1iceA1 LYS 276 H -0.04 0.55 -0.33 -0.55 8.42 8.04 1iceA1 LYS 276 HA -0.13 0.22 0.98 -0.75 4.32 4.63 1iceA1 LYS 276 HB2 -0.07 -0.04 -0.11 -0.04 1.87 1.60 1iceA1 LYS 276 HB3 -0.07 0.08 -0.32 -0.04 1.79 1.44 1iceA1 LYS 276 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 1iceA1 LYS 276 HG3 -0.01 0.14 -0.40 -0.04 1.46 1.15 1iceA1 LYS 276 HD2 -0.02 -0.10 -0.07 -0.04 1.69 1.46 1iceA1 LYS 276 HD3 0.00 -0.04 -0.19 -0.04 1.68 1.41 1iceA1 LYS 276 HE2 0.02 -0.14 0.06 -0.04 2.99 2.89 1iceA1 LYS 276 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1iceA1 PRO 277 HA -0.31 -0.03 0.58 -0.51 4.44 4.18 1iceA1 PRO 277 HB2 -0.28 -0.04 0.08 -0.04 2.28 2.01 1iceA1 PRO 277 HB3 -0.35 -0.03 0.06 -0.04 2.02 1.66 1iceA1 PRO 277 HG2 -0.43 0.01 0.12 -0.04 2.03 1.69 1iceA1 PRO 277 HG3 -1.97 -0.00 0.08 -0.04 2.03 0.09 1iceA1 PRO 277 HD2 -0.25 0.41 0.45 -0.04 3.68 4.25 1iceA1 PRO 277 HD3 -0.60 0.21 0.30 -0.04 3.65 3.53 1iceA1 LYS 278 H -0.18 0.16 0.17 -0.55 8.42 8.02 1iceA1 LYS 278 HA -0.19 0.16 0.87 -0.75 4.32 4.41 1iceA1 LYS 278 HB2 -0.18 -0.07 0.17 -0.04 1.87 1.75 1iceA1 LYS 278 HB3 -0.18 -0.06 -0.05 -0.04 1.79 1.47 1iceA1 LYS 278 HG2 -0.13 0.00 -0.13 -0.04 1.46 1.17 1iceA1 LYS 278 HG3 -0.14 0.17 -0.32 -0.04 1.46 1.13 1iceA1 LYS 278 HD2 -0.15 -0.10 -0.06 -0.04 1.69 1.34 1iceA1 LYS 278 HD3 -0.11 0.11 -0.06 -0.04 1.68 1.57 1iceA1 LYS 278 HE2 -0.10 -0.14 0.01 -0.04 2.99 2.73 1iceA1 LYS 278 HE3 -0.07 -0.06 -0.06 -0.04 2.99 2.76 1iceA1 VAL 279 H -0.44 0.74 0.23 -0.55 8.24 8.22 1iceA1 VAL 279 HA -0.20 0.11 0.90 -0.75 4.13 4.18 1iceA1 VAL 279 HB -1.20 -0.01 0.22 -0.04 2.12 1.09 1iceA1 VAL 279 HG13 -0.14 -0.01 -0.09 -0.04 0.97 0.69 1iceA1 VAL 279 HG23 -0.51 0.03 -0.10 -0.04 0.95 0.33 1iceA1 ILE 280 H -0.07 0.20 0.17 -0.55 8.25 8.01 1iceA1 ILE 280 HA 0.02 0.23 0.96 -0.75 4.18 4.63 1iceA1 ILE 280 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 1iceA1 ILE 280 HG12 -0.07 0.01 -0.19 -0.04 1.49 1.21 1iceA1 ILE 280 HG13 -0.17 -0.00 -0.40 -0.04 1.21 0.60 1iceA1 ILE 280 HG23 0.13 -0.02 -0.16 -0.04 0.93 0.83 1iceA1 ILE 280 HD13 -0.52 0.00 -0.14 -0.04 0.88 0.18 1iceA1 ILE 281 H 0.11 0.57 0.37 -0.55 8.25 8.75 1iceA1 ILE 281 HA 0.07 0.13 0.90 -0.75 4.18 4.52 1iceA1 ILE 281 HB 0.07 0.05 0.17 -0.04 1.89 2.14 1iceA1 ILE 281 HG12 0.07 0.01 -0.06 -0.04 1.49 1.47 1iceA1 ILE 281 HG13 0.07 -0.01 -0.53 -0.04 1.21 0.71 1iceA1 ILE 281 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 1iceA1 ILE 281 HD13 0.15 -0.00 -0.10 -0.04 0.88 0.89 1iceA1 ILE 282 H 0.07 0.24 0.12 -0.55 8.25 8.13 1iceA1 ILE 282 HA 0.14 0.28 1.10 -0.75 4.18 4.95 1iceA1 ILE 282 HB 0.04 0.01 0.06 -0.04 1.89 1.96 1iceA1 ILE 282 HG12 0.13 0.04 -0.23 -0.04 1.49 1.39 1iceA1 ILE 282 HG13 0.10 -0.07 -0.66 -0.04 1.21 0.53 1iceA1 ILE 282 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 1iceA1 ILE 282 HD13 -0.07 -0.00 -0.11 -0.04 0.88 0.66 1iceA1 GLN 283 H 0.07 0.53 0.28 -0.55 8.47 8.81 1iceA1 GLN 283 HA 0.03 0.15 0.90 -0.75 4.36 4.68 1iceA1 GLN 283 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 1iceA1 GLN 283 HB3 0.03 0.01 0.30 -0.04 2.02 2.32 1iceA1 GLN 283 HG2 0.01 -0.04 0.00 -0.04 2.40 2.32 1iceA1 GLN 283 HG3 0.01 -0.03 -0.19 -0.04 2.39 2.14 1iceA1 GLN 283 HE21 0.01 0.02 -0.07 -0.04 6.97 6.88 1iceA1 GLN 283 HE22 0.01 -0.04 -0.16 -0.04 7.69 7.46 1iceA1 ALA 284 H 0.02 0.42 0.13 -0.55 8.40 8.42 1iceA1 ALA 284 HA 0.03 0.39 0.62 -0.75 4.34 4.62 1iceA1 ALA 284 HB3 0.03 -0.03 -0.27 -0.04 1.41 1.10 1iceA1 CYS 285 H 0.05 -0.06 0.26 -0.55 8.50 8.20 1iceA1 CYS 285 HA 0.02 0.14 0.56 -0.75 4.58 4.54 1iceA1 CYS 285 HB2 0.04 -0.03 0.27 -0.04 2.97 3.21 1iceA1 CYS 285 HB3 0.01 0.03 0.20 -0.04 2.97 3.17 1iceA1 ARG 286 H -0.00 0.17 0.10 -0.55 8.46 8.18 1iceA1 ARG 286 HA -0.01 0.32 0.77 -0.75 4.34 4.67 1iceA1 ARG 286 HB2 -0.01 -0.01 -0.00 -0.04 1.90 1.84 1iceA1 ARG 286 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.82 1iceA1 ARG 286 HG2 -0.00 0.12 -0.76 -0.04 1.67 0.99 1iceA1 ARG 286 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 1iceA1 ARG 286 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1iceA1 ARG 286 HD3 -0.01 0.01 -0.13 -0.04 3.22 3.05 1iceA1 GLY 287 H -0.01 0.34 0.06 -0.55 8.43 8.28 1iceA1 GLY 287 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 1iceA1 GLY 287 HA3 -0.01 0.11 0.77 -0.51 4.01 4.36 1iceA1 ASP 288 H -0.01 0.09 0.20 -0.55 8.40 8.13 1iceA1 ASP 288 HA -0.01 0.22 0.79 -0.75 4.63 4.88 1iceA1 ASP 288 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 1iceA1 ASP 288 HB3 -0.01 0.05 0.08 -0.04 2.70 2.77 1iceA1 SER 289 H -0.01 -0.04 0.05 -0.55 8.46 7.91 1iceA1 SER 289 HA -0.01 0.13 0.43 -0.75 4.49 4.28 1iceA1 SER 289 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1iceA1 SER 289 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 1iceA1 PRO 290 HA -0.03 0.15 0.45 -0.51 4.44 4.50 1iceA1 PRO 290 HB2 -0.07 0.01 0.09 -0.04 2.28 2.27 1iceA1 PRO 290 HB3 -0.03 0.06 0.14 -0.04 2.02 2.14 1iceA1 PRO 290 HG2 -0.07 -0.01 0.09 -0.04 2.03 2.00 1iceA1 PRO 290 HG3 -0.04 0.06 0.10 -0.04 2.03 2.10 1iceA1 PRO 290 HD2 -0.02 0.05 0.25 -0.04 3.68 3.91 1iceA1 PRO 290 HD3 -0.02 0.21 0.24 -0.04 3.65 4.04 1iceA1 GLY 291 H -0.04 0.05 -0.30 -0.55 8.43 7.58 1iceA1 GLY 291 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.66 1iceA1 GLY 291 HA3 -0.04 0.16 0.42 -0.51 4.01 4.04 1iceA1 VAL 292 H -0.11 0.04 -0.30 -0.55 8.24 7.32 1iceA1 VAL 292 HA -0.10 0.21 0.88 -0.75 4.13 4.37 1iceA1 VAL 292 HB -0.28 0.07 -0.01 -0.04 2.12 1.86 1iceA1 VAL 292 HG13 -0.13 0.04 -0.14 -0.04 0.97 0.70 1iceA1 VAL 292 HG23 -0.33 -0.03 -0.13 -0.04 0.95 0.42 1iceA1 VAL 293 H -0.09 0.27 0.18 -0.55 8.24 8.06 1iceA1 VAL 293 HA -0.11 0.07 0.60 -0.75 4.13 3.94 1iceA1 VAL 293 HB -0.02 -0.00 -0.12 -0.04 2.12 1.93 1iceA1 VAL 293 HG13 0.05 0.03 -0.13 -0.04 0.97 0.87 1iceA1 VAL 293 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 1iceA1 TRP 294 H 0.12 0.11 0.11 -0.55 7.97 7.77 1iceA1 TRP 294 HA 0.03 0.11 0.60 -0.75 4.62 4.60 1iceA1 TRP 294 HB2 0.01 -0.04 0.09 -0.04 3.23 3.25 1iceA1 TRP 294 HB3 -0.03 0.07 -0.03 -0.04 3.23 3.20 1iceA1 TRP 294 HD1 0.01 -0.01 0.03 -0.04 7.22 7.20 1iceA1 TRP 294 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.14 1iceA1 TRP 294 HE3 -0.09 0.06 0.06 -0.04 7.59 7.58 1iceA1 TRP 294 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1iceA1 TRP 294 HZ3 -0.06 0.01 0.01 -0.04 7.13 7.05 1iceA1 TRP 294 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.11 1iceA1 PHE 295 H 0.12 0.22 0.21 -0.55 8.34 8.34 1iceA1 PHE 295 HA 0.13 0.14 0.38 -0.75 4.62 4.51 1iceA1 PHE 295 HB2 0.06 -0.01 0.13 -0.04 3.15 3.29 1iceA1 PHE 295 HB3 0.06 0.04 -0.09 -0.04 3.06 3.03 1iceA1 PHE 295 HD2 0.04 0.09 -0.14 -0.04 7.28 7.23 1iceA1 PHE 295 HE2 0.03 0.01 -0.11 -0.04 7.38 7.26 1iceA1 PHE 295 HZ 0.03 0.00 -0.07 -0.04 7.32 7.25 1iceA1 LYS 296 H 0.26 0.22 0.14 -0.55 8.42 8.48 1iceA1 LYS 296 HA -0.13 0.23 0.97 -0.75 4.32 4.63 1iceA1 LYS 296 HB2 0.01 0.00 -0.08 -0.04 1.87 1.76 1iceA1 LYS 296 HB3 0.06 -0.00 0.08 -0.04 1.79 1.88 1iceA1 LYS 296 HG2 0.00 -0.10 -0.16 -0.04 1.46 1.16 1iceA1 LYS 296 HG3 -0.04 0.03 0.03 -0.04 1.46 1.43 1iceA1 LYS 296 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.60 1iceA1 LYS 296 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1iceA1 LYS 296 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1iceA1 LYS 296 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1iceA1 ASP 297 H -0.07 0.37 0.01 -0.55 8.40 8.16 1iceA1 ASP 297 HA 0.02 0.06 -0.30 -0.75 4.63 3.65 1iceA1 ASP 297 HB2 0.11 0.15 0.33 -0.04 2.71 3.26 1iceA1 ASP 297 HB3 0.06 0.01 0.07 -0.04 2.70 2.80