============================================================================= 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. TYR 18 0.840 22.613 12.924 5.249 -99.200 -91.000 TYR 29 0.840 -4.330 13.186 27.722 -99.200 -91.000 TYR 38 0.840 9.489 19.562 24.843 -99.200 -91.000 TYR 39 0.840 15.402 18.108 31.122 -99.200 -91.000 PHE 52 1.000 19.976 14.641 21.355 -99.200 -91.000 PHE 58 1.000 25.025 -5.890 9.672 -99.200 -91.000 TYR 99 0.840 18.890 11.278 8.928 -99.200 -91.000 PHE 119 1.000 6.725 16.412 28.852 -99.200 -91.000 TYR 121 0.840 4.497 16.379 35.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ze3H1 THR 158 HA -0.02 -0.08 0.17 -0.75 4.39 3.70 1ze3H1 THR 158 HB -0.03 -0.07 0.03 -0.04 4.32 4.21 1ze3H1 THR 158 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1ze3H1 GLY 159 H -0.05 0.01 0.07 -0.55 8.43 7.91 1ze3H1 GLY 159 HA2 -0.10 0.14 0.58 -0.51 4.01 4.12 1ze3H1 GLY 159 HA3 -0.09 -0.03 0.39 -0.51 4.01 3.78 1ze3H1 GLY 160 H -0.17 0.05 0.16 -0.55 8.43 7.92 1ze3H1 GLY 160 HA2 -0.30 0.09 0.51 -0.51 4.01 3.80 1ze3H1 GLY 160 HA3 -0.29 0.03 0.38 -0.51 4.01 3.62 1ze3H1 CYS 161 H 0.16 0.05 0.14 -0.55 8.50 8.31 1ze3H1 CYS 161 HA -0.22 0.10 0.69 -0.75 4.58 4.38 1ze3H1 CYS 161 HB2 -0.18 -0.06 -0.04 -0.04 2.97 2.65 1ze3H1 CYS 161 HB3 -0.21 0.22 -0.03 -0.04 2.97 2.91 1ze3H1 ASP 162 H -0.48 0.61 0.34 -0.55 8.40 8.33 1ze3H1 ASP 162 HA -0.18 0.15 0.95 -0.75 4.63 4.79 1ze3H1 ASP 162 HB2 -0.24 0.03 -0.15 -0.04 2.71 2.31 1ze3H1 ASP 162 HB3 -0.31 -0.03 0.01 -0.04 2.70 2.33 1ze3H1 VAL 163 H -0.12 0.16 0.17 -0.55 8.24 7.91 1ze3H1 VAL 163 HA -0.06 0.29 1.06 -0.75 4.13 4.67 1ze3H1 VAL 163 HB -0.07 -0.05 0.13 -0.04 2.12 2.08 1ze3H1 VAL 163 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 1ze3H1 VAL 163 HG23 -0.24 -0.00 -0.08 -0.04 0.95 0.58 1ze3H1 SER 164 H 0.03 0.55 0.27 -0.55 8.46 8.76 1ze3H1 SER 164 HA 0.02 0.17 0.87 -0.75 4.49 4.79 1ze3H1 SER 164 HB2 0.02 -0.08 -0.03 -0.04 3.95 3.83 1ze3H1 SER 164 HB3 0.00 0.03 -0.05 -0.04 3.93 3.88 1ze3H1 ALA 165 H -0.00 0.30 0.13 -0.55 8.40 8.28 1ze3H1 ALA 165 HA -0.01 0.23 0.71 -0.75 4.34 4.51 1ze3H1 ALA 165 HB3 -0.02 0.00 -0.17 -0.04 1.41 1.19 1ze3H1 ARG 166 H -0.01 0.42 0.20 -0.55 8.46 8.51 1ze3H1 ARG 166 HA -0.01 0.04 0.48 -0.75 4.34 4.10 1ze3H1 ARG 166 HB2 -0.01 -0.03 0.17 -0.04 1.90 2.00 1ze3H1 ARG 166 HB3 -0.01 0.04 0.15 -0.04 1.80 1.95 1ze3H1 ARG 166 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 1ze3H1 ARG 166 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 1ze3H1 ARG 166 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.22 1ze3H1 ARG 166 HD3 -0.01 0.02 0.14 -0.04 3.22 3.33 1ze3H1 ASP 167 H -0.01 0.17 -0.18 -0.55 8.40 7.84 1ze3H1 ASP 167 HA -0.01 0.06 0.35 -0.75 4.63 4.28 1ze3H1 ASP 167 HB2 -0.01 0.13 -0.32 -0.04 2.71 2.47 1ze3H1 ASP 167 HB3 -0.01 0.12 -0.07 -0.04 2.70 2.70 1ze3H1 VAL 168 H -0.01 0.20 0.06 -0.55 8.24 7.93 1ze3H1 VAL 168 HA -0.03 0.12 0.45 -0.75 4.13 3.92 1ze3H1 VAL 168 HB -0.02 0.03 0.11 -0.04 2.12 2.20 1ze3H1 VAL 168 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 1ze3H1 VAL 168 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.86 1ze3H1 THR 169 H -0.01 0.03 -0.54 -0.55 8.28 7.20 1ze3H1 THR 169 HA -0.02 0.16 0.73 -0.75 4.39 4.51 1ze3H1 THR 169 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 1ze3H1 THR 169 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1ze3H1 VAL 170 H -0.02 0.21 -0.06 -0.55 8.24 7.82 1ze3H1 VAL 170 HA -0.01 0.12 0.67 -0.75 4.13 4.15 1ze3H1 VAL 170 HB -0.04 -0.04 0.03 -0.04 2.12 2.04 1ze3H1 VAL 170 HG13 -0.03 0.01 -0.27 -0.04 0.97 0.64 1ze3H1 VAL 170 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 1ze3H1 THR 171 H -0.00 0.19 0.11 -0.55 8.28 8.02 1ze3H1 THR 171 HA 0.01 0.06 0.64 -0.75 4.39 4.34 1ze3H1 THR 171 HB 0.01 -0.01 0.14 -0.04 4.32 4.41 1ze3H1 THR 171 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1ze3H1 LEU 172 H 0.02 0.12 0.11 -0.55 8.37 8.07 1ze3H1 LEU 172 HA -0.00 0.12 0.46 -0.75 4.35 4.18 1ze3H1 LEU 172 HB2 0.09 -0.05 -0.00 -0.04 1.64 1.64 1ze3H1 LEU 172 HB3 -0.06 0.12 -0.05 -0.04 1.64 1.61 1ze3H1 LEU 172 HG -0.03 0.08 -0.02 -0.04 1.64 1.62 1ze3H1 LEU 172 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.66 1ze3H1 LEU 172 HD23 -0.12 -0.00 -0.16 -0.04 0.89 0.56 1ze3H1 PRO 173 HA 0.07 0.03 0.46 -0.51 4.44 4.50 1ze3H1 PRO 173 HB2 0.09 0.12 -0.02 -0.04 2.28 2.43 1ze3H1 PRO 173 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 1ze3H1 PRO 173 HG2 0.20 0.07 -0.34 -0.04 2.03 1.92 1ze3H1 PRO 173 HG3 0.07 0.06 -0.30 -0.04 2.03 1.82 1ze3H1 PRO 173 HD2 0.00 0.04 -0.01 -0.04 3.68 3.68 1ze3H1 PRO 173 HD3 0.03 0.15 -0.01 -0.04 3.65 3.78 1ze3H1 ASP 174 H 0.07 0.04 0.07 -0.55 8.40 8.03 1ze3H1 ASP 174 HA 0.09 0.01 0.37 -0.75 4.63 4.34 1ze3H1 ASP 174 HB2 0.02 -0.00 0.00 -0.04 2.71 2.69 1ze3H1 ASP 174 HB3 0.01 0.09 0.01 -0.04 2.70 2.77 1ze3H1 TYR 175 H -0.07 0.06 0.10 -0.55 8.29 7.83 1ze3H1 TYR 175 HA -0.32 0.00 0.44 -0.75 4.56 3.92 1ze3H1 TYR 175 HB2 -1.24 0.00 0.04 -0.04 3.06 1.82 1ze3H1 TYR 175 HB3 -0.36 0.00 0.09 -0.04 2.98 2.67 1ze3H1 TYR 175 HD2 -0.26 -0.00 -0.08 -0.04 7.15 6.77 1ze3H1 TYR 175 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 1ze3H1 PRO 176 HA -0.45 -0.03 0.41 -0.51 4.44 3.87 1ze3H1 PRO 176 HB2 -0.25 0.02 -0.01 -0.04 2.28 2.00 1ze3H1 PRO 176 HB3 -0.87 -0.01 0.06 -0.04 2.02 1.16 1ze3H1 PRO 176 HG2 -0.18 0.03 0.08 -0.04 2.03 1.93 1ze3H1 PRO 176 HG3 -0.26 -0.00 0.06 -0.04 2.03 1.79 1ze3H1 PRO 176 HD2 -0.21 0.10 0.40 -0.04 3.68 3.94 1ze3H1 PRO 176 HD3 -0.47 0.05 0.01 -0.04 3.65 3.19 1ze3H1 GLY 177 H 0.22 0.17 0.18 -0.55 8.43 8.45 1ze3H1 GLY 177 HA2 0.05 -0.02 0.39 -0.51 4.01 3.93 1ze3H1 GLY 177 HA3 0.11 0.19 0.39 -0.51 4.01 4.19 1ze3H1 SER 178 H 0.05 0.24 0.24 -0.55 8.46 8.44 1ze3H1 SER 178 HA 0.02 0.30 0.96 -0.75 4.49 5.02 1ze3H1 SER 178 HB2 0.03 -0.06 0.02 -0.04 3.95 3.90 1ze3H1 SER 178 HB3 0.02 0.03 0.04 -0.04 3.93 3.97 1ze3H1 VAL 179 H -0.01 0.55 0.29 -0.55 8.24 8.52 1ze3H1 VAL 179 HA 0.01 0.12 0.70 -0.75 4.13 4.20 1ze3H1 VAL 179 HB 0.01 0.04 -0.15 -0.04 2.12 1.98 1ze3H1 VAL 179 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1ze3H1 VAL 179 HG23 -0.00 0.07 0.05 -0.04 0.95 1.03 1ze3H1 PRO 180 HA -0.00 0.04 0.66 -0.51 4.44 4.64 1ze3H1 PRO 180 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 1ze3H1 PRO 180 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 1ze3H1 PRO 180 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1ze3H1 PRO 180 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1ze3H1 PRO 180 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 1ze3H1 PRO 180 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 1ze3H1 ILE 181 H -0.01 0.74 0.34 -0.55 8.25 8.77 1ze3H1 ILE 181 HA -0.02 0.22 0.84 -0.75 4.18 4.47 1ze3H1 ILE 181 HB -0.02 -0.02 0.06 -0.04 1.89 1.87 1ze3H1 ILE 181 HG12 -0.03 0.06 -0.13 -0.04 1.49 1.34 1ze3H1 ILE 181 HG13 -0.02 -0.07 -0.20 -0.04 1.21 0.88 1ze3H1 ILE 181 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 1ze3H1 ILE 181 HD13 -0.04 -0.02 -0.21 -0.04 0.88 0.58 1ze3H1 PRO 182 HA -0.01 0.04 0.50 -0.51 4.44 4.46 1ze3H1 PRO 182 HB2 -0.01 -0.24 0.25 -0.04 2.28 2.24 1ze3H1 PRO 182 HB3 -0.01 0.05 0.07 -0.04 2.02 2.10 1ze3H1 PRO 182 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1ze3H1 PRO 182 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.02 1ze3H1 PRO 182 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 1ze3H1 PRO 182 HD3 -0.01 0.48 0.12 -0.04 3.65 4.21 1ze3H1 LEU 183 H -0.01 0.23 0.29 -0.55 8.37 8.33 1ze3H1 LEU 183 HA -0.01 0.29 0.89 -0.75 4.35 4.76 1ze3H1 LEU 183 HB2 -0.03 0.02 -0.39 -0.04 1.64 1.19 1ze3H1 LEU 183 HB3 -0.04 -0.10 0.10 -0.04 1.64 1.56 1ze3H1 LEU 183 HG -0.04 0.02 -0.14 -0.04 1.64 1.44 1ze3H1 LEU 183 HD13 -0.03 0.04 -0.10 -0.04 0.93 0.80 1ze3H1 LEU 183 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.65 1ze3H1 THR 184 H 0.00 0.75 0.35 -0.55 8.28 8.84 1ze3H1 THR 184 HA 0.02 0.19 1.04 -0.75 4.39 4.89 1ze3H1 THR 184 HB 0.03 -0.02 -0.21 -0.04 4.32 4.08 1ze3H1 THR 184 HG23 0.01 -0.03 -0.31 -0.04 1.22 0.85 1ze3H1 VAL 185 H 0.06 0.55 0.33 -0.55 8.24 8.63 1ze3H1 VAL 185 HA 0.00 0.29 0.95 -0.75 4.13 4.61 1ze3H1 VAL 185 HB -0.09 -0.01 -0.19 -0.04 2.12 1.78 1ze3H1 VAL 185 HG13 0.11 0.03 -0.08 -0.04 0.97 0.99 1ze3H1 VAL 185 HG23 -0.30 -0.00 -0.22 -0.04 0.95 0.38 1ze3H1 TYR 186 H -0.05 0.54 0.32 -0.55 8.29 8.55 1ze3H1 TYR 186 HA -0.01 0.23 0.63 -0.75 4.56 4.65 1ze3H1 TYR 186 HB2 -0.01 0.19 -0.19 -0.04 3.06 3.00 1ze3H1 TYR 186 HB3 -0.02 -0.15 -0.32 -0.04 2.98 2.45 1ze3H1 TYR 186 HD2 -0.03 0.05 -0.15 -0.04 7.15 6.99 1ze3H1 TYR 186 HE2 -0.02 -0.02 -0.14 -0.04 6.85 6.62 1ze3H1 CYS 187 H 0.07 0.77 -0.04 -0.55 8.50 8.76 1ze3H1 CYS 187 HA -0.23 0.10 0.84 -0.75 4.58 4.54 1ze3H1 CYS 187 HB2 0.01 0.16 -0.15 -0.04 2.97 2.95 1ze3H1 CYS 187 HB3 -0.01 -0.02 0.01 -0.04 2.97 2.90 1ze3H1 ALA 188 H -0.08 0.23 0.03 -0.55 8.40 8.04 1ze3H1 ALA 188 HA 0.05 0.07 0.42 -0.75 4.34 4.12 1ze3H1 ALA 188 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1ze3H1 LYS 189 H 0.00 0.15 -0.16 -0.55 8.42 7.85 1ze3H1 LYS 189 HA 0.02 0.11 0.81 -0.75 4.32 4.50 1ze3H1 LYS 189 HB2 0.01 0.01 -0.08 -0.04 1.87 1.77 1ze3H1 LYS 189 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 1ze3H1 LYS 189 HG2 0.02 0.08 -0.10 -0.04 1.46 1.42 1ze3H1 LYS 189 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1ze3H1 LYS 189 HD2 0.03 -0.00 -0.15 -0.04 1.69 1.52 1ze3H1 LYS 189 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1ze3H1 LYS 189 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1ze3H1 LYS 189 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1ze3H1 SER 190 H 0.02 0.08 0.08 -0.55 8.46 8.09 1ze3H1 SER 190 HA 0.03 0.29 0.39 -0.75 4.49 4.45 1ze3H1 SER 190 HB2 0.03 -0.07 0.06 -0.04 3.95 3.92 1ze3H1 SER 190 HB3 0.02 -0.00 0.07 -0.04 3.93 3.98 1ze3H1 GLN 191 H 0.03 0.45 0.30 -0.55 8.47 8.70 1ze3H1 GLN 191 HA 0.03 0.03 0.53 -0.75 4.36 4.20 1ze3H1 GLN 191 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 1ze3H1 GLN 191 HB3 0.05 0.13 -0.24 -0.04 2.02 1.91 1ze3H1 GLN 191 HG2 0.05 0.12 -0.02 -0.04 2.40 2.50 1ze3H1 GLN 191 HG3 0.03 -0.01 -0.37 -0.04 2.39 2.00 1ze3H1 GLN 191 HE21 0.17 -0.11 -0.01 -0.04 6.97 6.97 1ze3H1 GLN 191 HE22 -0.01 0.16 -0.09 -0.04 7.69 7.70 1ze3H1 ASN 192 H 0.02 0.12 0.13 -0.55 8.53 8.25 1ze3H1 ASN 192 HA 0.02 0.26 0.36 -0.75 4.76 4.65 1ze3H1 ASN 192 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1ze3H1 ASN 192 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 1ze3H1 ASN 192 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 1ze3H1 ASN 192 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1ze3H1 LEU 193 H 0.03 0.62 0.36 -0.55 8.37 8.84 1ze3H1 LEU 193 HA -0.00 0.16 0.91 -0.75 4.35 4.66 1ze3H1 LEU 193 HB2 0.03 0.06 -0.20 -0.04 1.64 1.49 1ze3H1 LEU 193 HB3 0.10 0.01 -0.01 -0.04 1.64 1.69 1ze3H1 LEU 193 HG 0.36 0.04 -0.06 -0.04 1.64 1.95 1ze3H1 LEU 193 HD13 -0.17 -0.00 0.00 -0.04 0.93 0.71 1ze3H1 LEU 193 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1ze3H1 GLY 194 H 0.02 0.33 0.27 -0.55 8.43 8.50 1ze3H1 GLY 194 HA2 -0.03 0.18 0.84 -0.51 4.01 4.49 1ze3H1 GLY 194 HA3 -0.07 -0.01 0.35 -0.51 4.01 3.77 1ze3H1 TYR 195 H -0.47 0.54 0.39 -0.55 8.29 8.20 1ze3H1 TYR 195 HA -0.51 0.31 0.92 -0.75 4.56 4.53 1ze3H1 TYR 195 HB2 -0.90 -0.02 -0.03 -0.04 3.06 2.07 1ze3H1 TYR 195 HB3 -1.67 -0.01 -0.26 -0.04 2.98 1.00 1ze3H1 TYR 195 HD2 -0.20 -0.03 -0.28 -0.04 7.15 6.60 1ze3H1 TYR 195 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.72 1ze3H1 TYR 196 H -0.35 0.41 0.34 -0.55 8.29 8.13 1ze3H1 TYR 196 HA -0.09 0.26 0.71 -0.75 4.56 4.68 1ze3H1 TYR 196 HB2 -0.03 -0.09 -0.03 -0.04 3.06 2.87 1ze3H1 TYR 196 HB3 -0.09 0.00 -0.28 -0.04 2.98 2.57 1ze3H1 TYR 196 HD2 -0.02 0.09 -0.30 -0.04 7.15 6.88 1ze3H1 TYR 196 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.68 1ze3H1 LEU 197 H 0.21 0.22 0.20 -0.55 8.37 8.46 1ze3H1 LEU 197 HA 0.06 0.39 0.98 -0.75 4.35 5.03 1ze3H1 LEU 197 HB2 0.27 0.03 0.01 -0.04 1.64 1.91 1ze3H1 LEU 197 HB3 0.07 -0.00 0.08 -0.04 1.64 1.75 1ze3H1 LEU 197 HG 0.18 -0.01 -0.03 -0.04 1.64 1.75 1ze3H1 LEU 197 HD13 0.16 0.05 -0.06 -0.04 0.93 1.04 1ze3H1 LEU 197 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1ze3H1 SER 198 H 0.04 0.47 0.41 -0.55 8.46 8.83 1ze3H1 SER 198 HA 0.25 0.11 0.72 -0.75 4.49 4.82 1ze3H1 SER 198 HB2 0.17 0.01 0.09 -0.04 3.95 4.18 1ze3H1 SER 198 HB3 0.30 0.06 -0.20 -0.04 3.93 4.05 1ze3H1 GLY 199 H 0.22 0.33 0.23 -0.55 8.43 8.67 1ze3H1 GLY 199 HA2 0.13 0.04 0.31 -0.51 4.01 3.98 1ze3H1 GLY 199 HA3 0.26 0.20 0.71 -0.51 4.01 4.67 1ze3H1 THR 200 H 0.21 0.22 0.20 -0.55 8.28 8.35 1ze3H1 THR 200 HA 0.06 0.16 0.90 -0.75 4.39 4.76 1ze3H1 THR 200 HB 0.08 -0.03 0.19 -0.04 4.32 4.53 1ze3H1 THR 200 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1ze3H1 THR 201 H -0.05 0.21 0.19 -0.55 8.28 8.09 1ze3H1 THR 201 HA -0.19 0.28 0.96 -0.75 4.39 4.68 1ze3H1 THR 201 HB -0.24 -0.29 0.03 -0.04 4.32 3.78 1ze3H1 THR 201 HG23 -0.69 0.04 -0.55 -0.04 1.22 -0.02 1ze3H1 ALA 202 H -0.10 0.43 0.29 -0.55 8.40 8.47 1ze3H1 ALA 202 HA -0.03 0.26 0.98 -0.75 4.34 4.79 1ze3H1 ALA 202 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 1ze3H1 ASP 203 H -0.08 -0.07 0.14 -0.55 8.40 7.84 1ze3H1 ASP 203 HA -0.03 0.36 1.00 -0.75 4.63 5.21 1ze3H1 ASP 203 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 1ze3H1 ASP 203 HB3 -0.04 0.16 0.02 -0.04 2.70 2.80 1ze3H1 ALA 204 H -0.03 0.24 0.18 -0.55 8.40 8.24 1ze3H1 ALA 204 HA -0.03 0.14 0.42 -0.75 4.34 4.12 1ze3H1 ALA 204 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1ze3H1 GLY 205 H -0.04 -0.04 -0.32 -0.55 8.43 7.48 1ze3H1 GLY 205 HA2 -0.03 0.17 0.36 -0.51 4.01 4.00 1ze3H1 GLY 205 HA3 -0.04 -0.01 0.19 -0.51 4.01 3.64 1ze3H1 ASN 206 H -0.07 0.41 -0.57 -0.55 8.53 7.75 1ze3H1 ASN 206 HA -0.13 -0.02 0.25 -0.75 4.76 4.10 1ze3H1 ASN 206 HB2 -0.06 0.08 -0.17 -0.04 2.88 2.70 1ze3H1 ASN 206 HB3 -0.06 0.22 0.01 -0.04 2.79 2.91 1ze3H1 ASN 206 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 1ze3H1 ASN 206 HD22 -0.04 0.10 0.00 -0.04 7.74 7.76 1ze3H1 SER 207 H -0.15 -0.21 -0.15 -0.55 8.46 7.40 1ze3H1 SER 207 HA -0.22 0.20 0.82 -0.75 4.49 4.53 1ze3H1 SER 207 HB2 -0.02 0.06 -0.13 -0.04 3.95 3.81 1ze3H1 SER 207 HB3 -0.05 0.19 -0.33 -0.04 3.93 3.70 1ze3H1 ILE 208 H -0.20 -0.18 0.06 -0.55 8.25 7.38 1ze3H1 ILE 208 HA -0.05 0.36 0.80 -0.75 4.18 4.54 1ze3H1 ILE 208 HB -0.06 -0.20 0.06 -0.04 1.89 1.65 1ze3H1 ILE 208 HG12 -0.00 0.12 -0.28 -0.04 1.49 1.28 1ze3H1 ILE 208 HG13 -0.05 -0.18 -0.20 -0.04 1.21 0.74 1ze3H1 ILE 208 HG23 0.01 0.05 -0.37 -0.04 0.93 0.58 1ze3H1 ILE 208 HD13 -0.00 0.02 -0.24 -0.04 0.88 0.61 1ze3H1 PHE 209 H 0.15 0.78 0.22 -0.55 8.34 8.94 1ze3H1 PHE 209 HA 0.01 0.18 0.70 -0.75 4.62 4.76 1ze3H1 PHE 209 HB2 0.00 -0.00 0.18 -0.04 3.15 3.30 1ze3H1 PHE 209 HB3 0.01 0.07 0.10 -0.04 3.06 3.20 1ze3H1 PHE 209 HD2 0.01 0.11 -0.04 -0.04 7.28 7.31 1ze3H1 PHE 209 HE2 0.03 -0.02 -0.30 -0.04 7.38 7.05 1ze3H1 PHE 209 HZ 0.04 -0.03 -0.24 -0.04 7.32 7.05 1ze3H1 THR 210 H 0.10 0.55 0.33 -0.55 8.28 8.71 1ze3H1 THR 210 HA 0.05 0.02 0.36 -0.75 4.39 4.06 1ze3H1 THR 210 HB 0.04 0.07 0.02 -0.04 4.32 4.40 1ze3H1 THR 210 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 1ze3H1 ASN 211 H 0.04 0.16 0.20 -0.55 8.53 8.39 1ze3H1 ASN 211 HA 0.06 0.02 0.64 -0.75 4.76 4.72 1ze3H1 ASN 211 HB2 0.04 0.16 0.20 -0.04 2.88 3.24 1ze3H1 ASN 211 HB3 0.03 0.05 0.24 -0.04 2.79 3.07 1ze3H1 ASN 211 HD21 0.03 0.24 0.35 -0.04 7.03 7.61 1ze3H1 ASN 211 HD22 0.02 0.41 0.16 -0.04 7.74 8.28 1ze3H1 THR 212 H 0.04 0.66 0.29 -0.55 8.28 8.73 1ze3H1 THR 212 HA 0.03 0.21 0.86 -0.75 4.39 4.74 1ze3H1 THR 212 HB 0.03 -0.04 0.14 -0.04 4.32 4.41 1ze3H1 THR 212 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 1ze3H1 ALA 213 H 0.04 -0.10 -0.08 -0.55 8.40 7.72 1ze3H1 ALA 213 HA 0.05 -0.02 0.33 -0.75 4.34 3.95 1ze3H1 ALA 213 HB3 0.05 -0.03 -0.11 -0.04 1.41 1.28 1ze3H1 SER 214 H 0.07 -0.03 0.14 -0.55 8.46 8.09 1ze3H1 SER 214 HA 0.04 0.29 0.85 -0.75 4.49 4.91 1ze3H1 SER 214 HB2 0.07 -0.13 0.15 -0.04 3.95 4.00 1ze3H1 SER 214 HB3 0.03 0.03 0.01 -0.04 3.93 3.95 1ze3H1 PHE 215 H 0.20 -0.02 0.08 -0.55 8.34 8.05 1ze3H1 PHE 215 HA 0.01 0.08 0.36 -0.75 4.62 4.31 1ze3H1 PHE 215 HB2 0.01 -0.01 0.14 -0.04 3.15 3.24 1ze3H1 PHE 215 HB3 0.01 -0.16 0.14 -0.04 3.06 3.00 1ze3H1 PHE 215 HD2 0.01 0.04 -0.23 -0.04 7.28 7.05 1ze3H1 PHE 215 HE2 0.00 0.00 -0.04 -0.04 7.38 7.31 1ze3H1 PHE 215 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1ze3H1 SER 216 H 0.31 -0.00 -0.15 -0.55 8.46 8.07 1ze3H1 SER 216 HA 0.14 0.32 0.79 -0.75 4.49 4.99 1ze3H1 SER 216 HB2 0.45 0.03 -0.11 -0.04 3.95 4.28 1ze3H1 SER 216 HB3 0.17 -0.11 0.13 -0.04 3.93 4.08 1ze3H1 PRO 217 HA 0.04 0.09 0.58 -0.51 4.44 4.65 1ze3H1 PRO 217 HB2 0.03 0.06 -0.11 -0.04 2.28 2.22 1ze3H1 PRO 217 HB3 0.04 -0.06 -0.12 -0.04 2.02 1.84 1ze3H1 PRO 217 HG2 0.03 -0.03 -0.01 -0.04 2.03 1.97 1ze3H1 PRO 217 HG3 0.03 0.17 -0.06 -0.04 2.03 2.13 1ze3H1 PRO 217 HD2 0.06 0.17 -0.06 -0.04 3.68 3.81 1ze3H1 PRO 217 HD3 0.08 0.11 -0.71 -0.04 3.65 3.08 1ze3H1 ALA 218 H 0.01 0.53 0.12 -0.55 8.40 8.51 1ze3H1 ALA 218 HA -0.01 0.19 0.23 -0.75 4.34 3.99 1ze3H1 ALA 218 HB3 -0.05 0.02 -0.21 -0.04 1.41 1.13 1ze3H1 GLN 219 H -0.02 0.09 0.14 -0.55 8.47 8.14 1ze3H1 GLN 219 HA -0.02 0.15 0.76 -0.75 4.36 4.49 1ze3H1 GLN 219 HB2 -0.01 0.00 0.08 -0.04 2.15 2.17 1ze3H1 GLN 219 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 1ze3H1 GLN 219 HG2 -0.00 0.02 -0.06 -0.04 2.40 2.32 1ze3H1 GLN 219 HG3 -0.00 0.13 -0.03 -0.04 2.39 2.45 1ze3H1 GLN 219 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1ze3H1 GLN 219 HE22 0.00 0.08 0.01 -0.04 7.69 7.74 1ze3H1 GLY 220 H -0.03 0.13 0.13 -0.55 8.43 8.11 1ze3H1 GLY 220 HA2 -0.03 -0.13 0.23 -0.51 4.01 3.57 1ze3H1 GLY 220 HA3 -0.05 0.26 0.22 -0.51 4.01 3.93 1ze3H1 VAL 221 H -0.07 0.27 -0.30 -0.55 8.24 7.59 1ze3H1 VAL 221 HA -0.09 0.16 0.89 -0.75 4.13 4.35 1ze3H1 VAL 221 HB -0.28 0.00 -0.09 -0.04 2.12 1.72 1ze3H1 VAL 221 HG13 -0.62 0.00 -0.34 -0.04 0.97 -0.03 1ze3H1 VAL 221 HG23 -0.23 0.01 -0.26 -0.04 0.95 0.43 1ze3H1 GLY 222 H 0.04 0.56 0.27 -0.55 8.43 8.75 1ze3H1 GLY 222 HA2 0.08 0.14 0.71 -0.51 4.01 4.43 1ze3H1 GLY 222 HA3 0.05 0.02 0.16 -0.51 4.01 3.73 1ze3H1 VAL 223 H 0.12 0.56 0.21 -0.55 8.24 8.58 1ze3H1 VAL 223 HA 0.00 0.33 1.06 -0.75 4.13 4.77 1ze3H1 VAL 223 HB 0.09 -0.04 0.13 -0.04 2.12 2.26 1ze3H1 VAL 223 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 1ze3H1 VAL 223 HG23 -0.05 -0.00 -0.10 -0.04 0.95 0.76 1ze3H1 GLN 224 H 0.04 0.66 0.21 -0.55 8.47 8.84 1ze3H1 GLN 224 HA 0.16 0.28 1.00 -0.75 4.36 5.04 1ze3H1 GLN 224 HB2 0.05 -0.10 -0.23 -0.04 2.15 1.83 1ze3H1 GLN 224 HB3 0.06 -0.03 -0.15 -0.04 2.02 1.86 1ze3H1 GLN 224 HG2 0.05 0.08 -0.26 -0.04 2.40 2.23 1ze3H1 GLN 224 HG3 0.04 0.17 -0.09 -0.04 2.39 2.47 1ze3H1 GLN 224 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.78 1ze3H1 GLN 224 HE22 -0.00 -0.05 -0.27 -0.04 7.69 7.33 1ze3H1 LEU 225 H 0.16 0.26 0.21 -0.55 8.37 8.45 1ze3H1 LEU 225 HA 0.04 0.32 1.07 -0.75 4.35 5.03 1ze3H1 LEU 225 HB2 0.11 0.04 0.10 -0.04 1.64 1.85 1ze3H1 LEU 225 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 1ze3H1 LEU 225 HG 0.07 -0.02 -0.07 -0.04 1.64 1.58 1ze3H1 LEU 225 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1ze3H1 LEU 225 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.62 1ze3H1 THR 226 H 0.04 0.47 0.37 -0.55 8.28 8.60 1ze3H1 THR 226 HA 0.04 0.33 0.89 -0.75 4.39 4.90 1ze3H1 THR 226 HB 0.03 -0.11 -0.39 -0.04 4.32 3.81 1ze3H1 THR 226 HG23 0.03 0.00 -0.44 -0.04 1.22 0.77 1ze3H1 ARG 227 H 0.03 0.72 0.18 -0.55 8.46 8.85 1ze3H1 ARG 227 HA 0.04 0.43 0.95 -0.75 4.34 5.01 1ze3H1 ARG 227 HB2 0.08 0.00 -0.10 -0.04 1.90 1.84 1ze3H1 ARG 227 HB3 0.04 0.01 0.11 -0.04 1.80 1.91 1ze3H1 ARG 227 HG2 0.03 -0.07 -0.16 -0.04 1.67 1.43 1ze3H1 ARG 227 HG3 0.06 0.07 0.09 -0.04 1.67 1.84 1ze3H1 ARG 227 HD2 0.15 0.13 0.00 -0.04 3.22 3.45 1ze3H1 ARG 227 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.11 1ze3H1 ASN 228 H 0.03 0.27 0.14 -0.55 8.53 8.42 1ze3H1 ASN 228 HA 0.02 0.03 0.33 -0.75 4.76 4.38 1ze3H1 ASN 228 HB2 0.02 0.20 -0.05 -0.04 2.88 3.00 1ze3H1 ASN 228 HB3 0.01 -0.01 0.23 -0.04 2.79 2.98 1ze3H1 ASN 228 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1ze3H1 ASN 228 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 1ze3H1 GLY 229 H 0.02 0.04 -0.48 -0.55 8.43 7.47 1ze3H1 GLY 229 HA2 0.02 -0.02 0.18 -0.51 4.01 3.68 1ze3H1 GLY 229 HA3 0.01 0.15 0.50 -0.51 4.01 4.17 1ze3H1 THR 230 H 0.02 0.54 -0.42 -0.55 8.28 7.87 1ze3H1 THR 230 HA 0.01 0.10 0.79 -0.75 4.39 4.54 1ze3H1 THR 230 HB 0.01 0.08 0.11 -0.04 4.32 4.48 1ze3H1 THR 230 HG23 0.00 0.05 -0.07 -0.04 1.22 1.16 1ze3H1 ILE 231 H 0.02 0.11 0.14 -0.55 8.25 7.97 1ze3H1 ILE 231 HA 0.03 0.15 0.49 -0.75 4.18 4.10 1ze3H1 ILE 231 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1ze3H1 ILE 231 HG12 0.03 0.03 -0.10 -0.04 1.49 1.41 1ze3H1 ILE 231 HG13 0.02 0.00 0.02 -0.04 1.21 1.21 1ze3H1 ILE 231 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.67 1ze3H1 ILE 231 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 1ze3H1 ILE 232 H 0.06 0.62 0.30 -0.55 8.25 8.68 1ze3H1 ILE 232 HA 0.03 0.22 0.94 -0.75 4.18 4.61 1ze3H1 ILE 232 HB 0.10 -0.10 0.10 -0.04 1.89 1.96 1ze3H1 ILE 232 HG12 0.05 -0.02 -0.12 -0.04 1.49 1.37 1ze3H1 ILE 232 HG13 0.07 -0.05 -0.13 -0.04 1.21 1.06 1ze3H1 ILE 232 HG23 0.06 0.03 -0.07 -0.04 0.93 0.91 1ze3H1 ILE 232 HD13 0.01 0.04 -0.17 -0.04 0.88 0.71 1ze3H1 PRO 233 HA -0.01 -0.01 0.55 -0.51 4.44 4.47 1ze3H1 PRO 233 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 1ze3H1 PRO 233 HB3 -0.03 0.19 0.07 -0.04 2.02 2.21 1ze3H1 PRO 233 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.01 1ze3H1 PRO 233 HG3 -0.01 -0.04 -0.06 -0.04 2.03 1.88 1ze3H1 PRO 233 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1ze3H1 PRO 233 HD3 0.01 0.44 0.22 -0.04 3.65 4.29 1ze3H1 ALA 234 H -0.03 0.64 0.34 -0.55 8.40 8.80 1ze3H1 ALA 234 HA 0.23 -0.03 0.41 -0.75 4.34 4.20 1ze3H1 ALA 234 HB3 0.08 -0.03 0.03 -0.04 1.41 1.45 1ze3H1 ASN 235 H 0.17 0.82 0.35 -0.55 8.53 9.32 1ze3H1 ASN 235 HA -0.20 -0.06 0.33 -0.75 4.76 4.07 1ze3H1 ASN 235 HB2 -0.07 0.15 -0.08 -0.04 2.88 2.84 1ze3H1 ASN 235 HB3 -0.20 -0.05 0.19 -0.04 2.79 2.68 1ze3H1 ASN 235 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 1ze3H1 ASN 235 HD22 -0.40 -0.01 0.02 -0.04 7.74 7.31 1ze3H1 ASN 236 H 0.04 0.15 -0.21 -0.55 8.53 7.96 1ze3H1 ASN 236 HA -0.06 0.09 0.78 -0.75 4.76 4.81 1ze3H1 ASN 236 HB2 -0.02 0.11 -0.22 -0.04 2.88 2.71 1ze3H1 ASN 236 HB3 -0.01 0.04 0.09 -0.04 2.79 2.88 1ze3H1 ASN 236 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.92 1ze3H1 ASN 236 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1ze3H1 THR 237 H -0.06 0.11 0.01 -0.55 8.28 7.79 1ze3H1 THR 237 HA -0.07 0.19 0.46 -0.75 4.39 4.22 1ze3H1 THR 237 HB -0.05 -0.02 0.05 -0.04 4.32 4.26 1ze3H1 THR 237 HG23 -0.08 -0.02 -0.32 -0.04 1.22 0.76 1ze3H1 VAL 238 H -0.43 0.80 0.45 -0.55 8.24 8.51 1ze3H1 VAL 238 HA -0.20 0.13 0.84 -0.75 4.13 4.15 1ze3H1 VAL 238 HB -1.44 -0.07 0.22 -0.04 2.12 0.78 1ze3H1 VAL 238 HG13 -0.18 0.01 -0.16 -0.04 0.97 0.61 1ze3H1 VAL 238 HG23 -0.25 0.04 0.01 -0.04 0.95 0.70 1ze3H1 SER 239 H -0.10 0.21 0.15 -0.55 8.46 8.16 1ze3H1 SER 239 HA -0.07 0.08 0.84 -0.75 4.49 4.59 1ze3H1 SER 239 HB2 -0.04 0.03 0.15 -0.04 3.95 4.04 1ze3H1 SER 239 HB3 -0.02 -0.06 0.03 -0.04 3.93 3.83 1ze3H1 LEU 240 H 0.02 0.68 0.48 -0.55 8.37 9.00 1ze3H1 LEU 240 HA 0.04 0.16 0.75 -0.75 4.35 4.55 1ze3H1 LEU 240 HB2 0.11 0.10 0.01 -0.04 1.64 1.81 1ze3H1 LEU 240 HB3 0.10 -0.02 0.00 -0.04 1.64 1.68 1ze3H1 LEU 240 HG 0.19 -0.02 -0.13 -0.04 1.64 1.64 1ze3H1 LEU 240 HD13 0.28 -0.02 -0.17 -0.04 0.93 0.97 1ze3H1 LEU 240 HD23 0.19 0.03 -0.08 -0.04 0.89 0.99 1ze3H1 GLY 241 H 0.02 0.04 0.06 -0.55 8.43 8.00 1ze3H1 GLY 241 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1ze3H1 GLY 241 HA3 0.02 0.15 0.62 -0.51 4.01 4.29 1ze3H1 ALA 242 H 0.02 0.12 0.14 -0.55 8.40 8.13 1ze3H1 ALA 242 HA 0.03 0.08 0.29 -0.75 4.34 3.99 1ze3H1 ALA 242 HB3 0.02 -0.01 0.00 -0.04 1.41 1.39 1ze3H1 VAL 243 H 0.03 0.71 0.31 -0.55 8.24 8.74 1ze3H1 VAL 243 HA 0.05 0.18 0.96 -0.75 4.13 4.57 1ze3H1 VAL 243 HB 0.04 0.01 0.11 -0.04 2.12 2.24 1ze3H1 VAL 243 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1ze3H1 VAL 243 HG23 0.07 0.03 -0.23 -0.04 0.95 0.78 1ze3H1 GLY 244 H 0.05 0.21 0.05 -0.55 8.43 8.19 1ze3H1 GLY 244 HA2 0.04 0.22 0.68 -0.51 4.01 4.44 1ze3H1 GLY 244 HA3 0.04 -0.07 0.33 -0.51 4.01 3.80 1ze3H1 THR 245 H 0.06 0.08 0.11 -0.55 8.28 7.97 1ze3H1 THR 245 HA 0.21 0.23 0.39 -0.75 4.39 4.47 1ze3H1 THR 245 HB 0.05 -0.01 0.06 -0.04 4.32 4.38 1ze3H1 THR 245 HG23 0.07 -0.00 0.07 -0.04 1.22 1.31 1ze3H1 SER 246 H 0.05 -0.02 -0.24 -0.55 8.46 7.69 1ze3H1 SER 246 HA -0.02 0.08 0.68 -0.75 4.49 4.48 1ze3H1 SER 246 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 1ze3H1 SER 246 HB3 0.01 0.10 -0.02 -0.04 3.93 3.97 1ze3H1 ALA 247 H -0.04 0.08 0.11 -0.55 8.40 8.01 1ze3H1 ALA 247 HA 0.10 0.19 0.26 -0.75 4.34 4.13 1ze3H1 ALA 247 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.29 1ze3H1 VAL 248 H 0.07 0.65 0.38 -0.55 8.24 8.79 1ze3H1 VAL 248 HA 0.04 0.12 0.96 -0.75 4.13 4.50 1ze3H1 VAL 248 HB 0.07 -0.01 0.18 -0.04 2.12 2.31 1ze3H1 VAL 248 HG13 0.06 0.05 -0.04 -0.04 0.97 1.01 1ze3H1 VAL 248 HG23 0.05 0.07 0.02 -0.04 0.95 1.04 1ze3H1 SER 249 H 0.04 0.14 0.16 -0.55 8.46 8.25 1ze3H1 SER 249 HA 0.03 0.13 0.69 -0.75 4.49 4.59 1ze3H1 SER 249 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 1ze3H1 SER 249 HB3 0.03 0.04 0.16 -0.04 3.93 4.12 1ze3H1 LEU 250 H 0.01 0.64 0.43 -0.55 8.37 8.90 1ze3H1 LEU 250 HA 0.14 0.14 0.51 -0.75 4.35 4.39 1ze3H1 LEU 250 HB2 -0.09 0.05 0.12 -0.04 1.64 1.67 1ze3H1 LEU 250 HB3 -0.21 -0.02 0.02 -0.04 1.64 1.38 1ze3H1 LEU 250 HG -0.31 0.02 -0.07 -0.04 1.64 1.23 1ze3H1 LEU 250 HD13 0.05 0.01 -0.26 -0.04 0.93 0.70 1ze3H1 LEU 250 HD23 -0.53 -0.01 -0.12 -0.04 0.89 0.19 1ze3H1 GLY 251 H 0.04 -0.00 -0.17 -0.55 8.43 7.75 1ze3H1 GLY 251 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 1ze3H1 GLY 251 HA3 0.06 0.09 0.35 -0.51 4.01 3.99 1ze3H1 LEU 252 H 0.02 0.03 -0.10 -0.55 8.37 7.77 1ze3H1 LEU 252 HA 0.04 0.36 0.81 -0.75 4.35 4.82 1ze3H1 LEU 252 HB2 -0.02 -0.04 0.04 -0.04 1.64 1.59 1ze3H1 LEU 252 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 1ze3H1 LEU 252 HG 0.06 0.05 -0.26 -0.04 1.64 1.45 1ze3H1 LEU 252 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1ze3H1 LEU 252 HD23 0.14 0.02 -0.17 -0.04 0.89 0.84 1ze3H1 THR 253 H 0.02 0.50 0.41 -0.55 8.28 8.66 1ze3H1 THR 253 HA -0.00 0.05 0.94 -0.75 4.39 4.63 1ze3H1 THR 253 HB 0.02 -0.02 0.07 -0.04 4.32 4.34 1ze3H1 THR 253 HG23 0.01 0.00 -0.33 -0.04 1.22 0.86 1ze3H1 ALA 254 H -0.02 0.73 0.28 -0.55 8.40 8.84 1ze3H1 ALA 254 HA -0.03 0.10 0.82 -0.75 4.34 4.48 1ze3H1 ALA 254 HB3 -0.08 0.01 0.04 -0.04 1.41 1.33 1ze3H1 ASN 255 H -0.04 0.46 0.33 -0.55 8.53 8.74 1ze3H1 ASN 255 HA -0.02 0.19 0.97 -0.75 4.76 5.15 1ze3H1 ASN 255 HB2 0.04 0.09 -0.01 -0.04 2.88 2.96 1ze3H1 ASN 255 HB3 0.07 -0.00 0.09 -0.04 2.79 2.91 1ze3H1 ASN 255 HD21 0.02 -0.11 -0.21 -0.04 7.03 6.70 1ze3H1 ASN 255 HD22 0.03 0.22 -0.12 -0.04 7.74 7.83 1ze3H1 TYR 256 H 0.23 0.21 0.25 -0.55 8.29 8.43 1ze3H1 TYR 256 HA 0.07 0.31 1.03 -0.75 4.56 5.22 1ze3H1 TYR 256 HB2 0.33 -0.07 0.16 -0.04 3.06 3.44 1ze3H1 TYR 256 HB3 0.11 -0.02 -0.00 -0.04 2.98 3.03 1ze3H1 TYR 256 HD2 0.09 0.05 -0.03 -0.04 7.15 7.22 1ze3H1 TYR 256 HE2 0.06 0.12 -0.26 -0.04 6.85 6.74 1ze3H1 ALA 257 H 0.14 0.61 0.26 -0.55 8.40 8.87 1ze3H1 ALA 257 HA 0.12 0.14 0.80 -0.75 4.34 4.65 1ze3H1 ALA 257 HB3 0.06 0.01 -0.15 -0.04 1.41 1.29 1ze3H1 ARG 258 H 0.06 0.14 0.12 -0.55 8.46 8.24 1ze3H1 ARG 258 HA -0.04 0.30 0.72 -0.75 4.34 4.57 1ze3H1 ARG 258 HB2 0.03 -0.03 0.13 -0.04 1.90 2.00 1ze3H1 ARG 258 HB3 0.01 -0.04 0.07 -0.04 1.80 1.80 1ze3H1 ARG 258 HG2 -0.01 0.10 0.02 -0.04 1.67 1.74 1ze3H1 ARG 258 HG3 0.10 -0.07 0.04 -0.04 1.67 1.70 1ze3H1 ARG 258 HD2 0.12 -0.00 -0.00 -0.04 3.22 3.30 1ze3H1 ARG 258 HD3 0.06 -0.03 0.02 -0.04 3.22 3.24 1ze3H1 THR 259 H -0.02 0.49 0.01 -0.55 8.28 8.21 1ze3H1 THR 259 HA -0.01 0.12 0.55 -0.75 4.39 4.29 1ze3H1 THR 259 HB -0.01 0.05 0.05 -0.04 4.32 4.36 1ze3H1 THR 259 HG23 -0.01 0.00 -0.26 -0.04 1.22 0.91 1ze3H1 GLY 260 H -0.01 0.13 -0.28 -0.55 8.43 7.74 1ze3H1 GLY 260 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1ze3H1 GLY 260 HA3 -0.00 0.20 0.86 -0.51 4.01 4.55 1ze3H1 GLY 261 H -0.01 0.03 -0.25 -0.55 8.43 7.66 1ze3H1 GLY 261 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 1ze3H1 GLY 261 HA3 -0.01 0.00 0.32 -0.51 4.01 3.82 1ze3H1 GLN 262 H -0.00 0.07 0.12 -0.55 8.47 8.11 1ze3H1 GLN 262 HA 0.00 0.10 0.55 -0.75 4.36 4.25 1ze3H1 GLN 262 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 1ze3H1 GLN 262 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 1ze3H1 GLN 262 HG2 0.00 0.16 -0.23 -0.04 2.40 2.29 1ze3H1 GLN 262 HG3 0.00 -0.01 0.06 -0.04 2.39 2.40 1ze3H1 GLN 262 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 1ze3H1 GLN 262 HE22 0.00 0.07 -0.11 -0.04 7.69 7.61 1ze3H1 VAL 263 H 0.00 0.11 0.14 -0.55 8.24 7.95 1ze3H1 VAL 263 HA -0.04 0.38 0.76 -0.75 4.13 4.47 1ze3H1 VAL 263 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 1ze3H1 VAL 263 HG13 -0.06 0.03 -0.14 -0.04 0.97 0.76 1ze3H1 VAL 263 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.83 1ze3H1 THR 264 H -0.03 0.37 0.25 -0.55 8.28 8.31 1ze3H1 THR 264 HA 0.00 0.17 0.93 -0.75 4.39 4.74 1ze3H1 THR 264 HB 0.00 0.02 0.14 -0.04 4.32 4.44 1ze3H1 THR 264 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.00 1ze3H1 ALA 265 H 0.01 0.08 0.15 -0.55 8.40 8.09 1ze3H1 ALA 265 HA 0.00 0.12 0.54 -0.75 4.34 4.25 1ze3H1 ALA 265 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1ze3H1 GLY 266 H 0.00 0.20 0.22 -0.55 8.43 8.31 1ze3H1 GLY 266 HA2 0.02 -0.00 0.28 -0.51 4.01 3.80 1ze3H1 GLY 266 HA3 0.02 0.24 0.46 -0.51 4.01 4.22 1ze3H1 ASN 267 H 0.02 0.45 0.28 -0.55 8.53 8.73 1ze3H1 ASN 267 HA 0.02 0.23 0.92 -0.75 4.76 5.18 1ze3H1 ASN 267 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 1ze3H1 ASN 267 HB3 0.00 0.02 0.02 -0.04 2.79 2.79 1ze3H1 ASN 267 HD21 0.03 -0.11 -0.16 -0.04 7.03 6.75 1ze3H1 ASN 267 HD22 0.03 0.10 -0.17 -0.04 7.74 7.66 1ze3H1 VAL 268 H 0.08 0.28 0.16 -0.55 8.24 8.21 1ze3H1 VAL 268 HA 0.06 0.12 0.93 -0.75 4.13 4.49 1ze3H1 VAL 268 HB 0.26 0.03 0.05 -0.04 2.12 2.42 1ze3H1 VAL 268 HG13 0.14 -0.01 -0.18 -0.04 0.97 0.88 1ze3H1 VAL 268 HG23 0.09 0.03 -0.24 -0.04 0.95 0.79 1ze3H1 GLN 269 H 0.05 0.08 0.09 -0.55 8.47 8.15 1ze3H1 GLN 269 HA 0.04 0.25 0.87 -0.75 4.36 4.75 1ze3H1 GLN 269 HB2 0.04 -0.02 -0.11 -0.04 2.15 2.02 1ze3H1 GLN 269 HB3 0.04 -0.11 0.08 -0.04 2.02 1.99 1ze3H1 GLN 269 HG2 0.02 0.07 -0.16 -0.04 2.40 2.30 1ze3H1 GLN 269 HG3 0.02 0.06 0.00 -0.04 2.39 2.44 1ze3H1 GLN 269 HE21 0.02 0.00 -0.06 -0.04 6.97 6.90 1ze3H1 GLN 269 HE22 0.02 0.04 -0.09 -0.04 7.69 7.61 1ze3H1 SER 270 H 0.02 0.23 0.07 -0.55 8.46 8.23 1ze3H1 SER 270 HA 0.04 0.22 1.08 -0.75 4.49 5.07 1ze3H1 SER 270 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1ze3H1 SER 270 HB3 0.06 0.05 0.03 -0.04 3.93 4.02 1ze3H1 ILE 271 H 0.01 0.28 0.23 -0.55 8.25 8.22 1ze3H1 ILE 271 HA -0.06 0.19 0.90 -0.75 4.18 4.46 1ze3H1 ILE 271 HB -0.03 0.03 0.02 -0.04 1.89 1.87 1ze3H1 ILE 271 HG12 0.02 -0.02 0.10 -0.04 1.49 1.55 1ze3H1 ILE 271 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 1ze3H1 ILE 271 HG23 -0.00 0.00 -0.22 -0.04 0.93 0.67 1ze3H1 ILE 271 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 1ze3H1 ILE 272 H -0.13 0.29 0.20 -0.55 8.25 8.06 1ze3H1 ILE 272 HA -0.32 0.23 0.96 -0.75 4.18 4.30 1ze3H1 ILE 272 HB -0.29 -0.02 -0.01 -0.04 1.89 1.54 1ze3H1 ILE 272 HG12 -1.64 0.05 -0.08 -0.04 1.49 -0.22 1ze3H1 ILE 272 HG13 -0.40 -0.15 -0.71 -0.04 1.21 -0.09 1ze3H1 ILE 272 HG23 -0.48 0.03 -0.05 -0.04 0.93 0.39 1ze3H1 ILE 272 HD13 -0.38 0.01 -0.12 -0.04 0.88 0.34 1ze3H1 GLY 273 H -0.11 0.68 0.40 -0.55 8.43 8.85 1ze3H1 GLY 273 HA2 -0.06 0.17 0.93 -0.51 4.01 4.54 1ze3H1 GLY 273 HA3 -0.03 0.00 0.32 -0.51 4.01 3.80 1ze3H1 VAL 274 H -0.05 0.23 0.14 -0.55 8.24 8.01 1ze3H1 VAL 274 HA -0.11 0.27 0.93 -0.75 4.13 4.47 1ze3H1 VAL 274 HB -0.03 -0.02 0.12 -0.04 2.12 2.15 1ze3H1 VAL 274 HG13 -0.30 -0.00 -0.19 -0.04 0.97 0.44 1ze3H1 VAL 274 HG23 -0.11 0.01 -0.22 -0.04 0.95 0.59 1ze3H1 THR 275 H -0.43 0.64 0.25 -0.55 8.28 8.19 1ze3H1 THR 275 HA -0.10 0.19 1.03 -0.75 4.39 4.76 1ze3H1 THR 275 HB -1.55 -0.01 0.07 -0.04 4.32 2.78 1ze3H1 THR 275 HG23 -0.14 -0.00 -0.23 -0.04 1.22 0.80 1ze3H1 PHE 276 H 0.18 0.22 0.17 -0.55 8.34 8.36 1ze3H1 PHE 276 HA -0.11 0.31 1.03 -0.75 4.62 5.10 1ze3H1 PHE 276 HB2 -0.05 -0.04 0.16 -0.04 3.15 3.19 1ze3H1 PHE 276 HB3 -0.34 0.02 -0.01 -0.04 3.06 2.69 1ze3H1 PHE 276 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.07 1ze3H1 PHE 276 HE2 -0.06 0.01 -0.19 -0.04 7.38 7.09 1ze3H1 PHE 276 HZ -0.20 0.00 -0.19 -0.04 7.32 6.89 1ze3H1 VAL 277 H -0.04 0.25 0.11 -0.55 8.24 8.02 1ze3H1 VAL 277 HA 0.12 0.12 0.81 -0.75 4.13 4.43 1ze3H1 VAL 277 HB 0.06 -0.01 0.05 -0.04 2.12 2.18 1ze3H1 VAL 277 HG13 0.09 0.02 -0.11 -0.04 0.97 0.94 1ze3H1 VAL 277 HG23 0.16 0.00 -0.13 -0.04 0.95 0.94 1ze3H1 TYR 278 H 0.32 0.16 0.14 -0.55 8.29 8.36 1ze3H1 TYR 278 HA 0.05 0.16 0.82 -0.75 4.56 4.85 1ze3H1 TYR 278 HB2 0.03 0.02 0.11 -0.04 3.06 3.17 1ze3H1 TYR 278 HB3 0.02 -0.00 -0.02 -0.04 2.98 2.93 1ze3H1 TYR 278 HD2 0.03 0.03 0.01 -0.04 7.15 7.18 1ze3H1 TYR 278 HE2 -0.01 0.04 0.03 -0.04 6.85 6.86 1ze3H1 GLN 279 H 0.09 0.20 0.08 -0.55 8.47 8.30 1ze3H1 GLN 279 HA 0.06 0.13 0.34 -0.75 4.36 4.13 1ze3H1 GLN 279 HB2 0.06 0.02 0.11 -0.04 2.15 2.30 1ze3H1 GLN 279 HB3 0.04 0.01 0.07 -0.04 2.02 2.11 1ze3H1 GLN 279 HG2 0.03 0.01 -0.03 -0.04 2.40 2.38 1ze3H1 GLN 279 HG3 0.03 0.05 0.03 -0.04 2.39 2.45 1ze3H1 GLN 279 HE21 0.02 -0.03 0.02 -0.04 6.97 6.93 1ze3H1 GLN 279 HE22 0.02 0.06 0.04 -0.04 7.69 7.78