============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 8 0.840 -4.061 4.876 1.743 -99.200 -91.000 TYR 20 0.840 3.098 -8.365 -1.858 -99.200 -91.000 TYR 33 0.840 6.013 9.355 -5.346 -99.200 -91.000 HIS 37 0.900 0.418 -3.306 -11.426 -99.200 -91.000 TYR 42 0.840 8.248 1.737 -2.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ifyA4 THR 156 HA 0.00 -0.04 0.16 -0.75 4.39 3.76 1ifyA4 THR 156 HB 0.01 0.02 0.02 -0.04 4.32 4.32 1ifyA4 THR 156 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1ifyA4 LEU 157 H 0.01 0.14 0.03 -0.55 8.37 8.00 1ifyA4 LEU 157 HA 0.01 0.17 0.86 -0.75 4.35 4.63 1ifyA4 LEU 157 HB2 0.00 0.03 0.04 -0.04 1.64 1.68 1ifyA4 LEU 157 HB3 0.00 -0.01 0.21 -0.04 1.64 1.80 1ifyA4 LEU 157 HG 0.00 -0.06 -0.09 -0.04 1.64 1.45 1ifyA4 LEU 157 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1ifyA4 LEU 157 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 1ifyA4 VAL 158 H 0.01 0.33 -0.06 -0.55 8.24 7.96 1ifyA4 VAL 158 HA 0.01 0.06 0.56 -0.75 4.13 4.01 1ifyA4 VAL 158 HB 0.02 0.05 -0.10 -0.04 2.12 2.05 1ifyA4 VAL 158 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1ifyA4 VAL 158 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1ifyA4 THR 159 H 0.01 0.24 0.09 -0.55 8.28 8.06 1ifyA4 THR 159 HA 0.01 0.15 0.51 -0.75 4.39 4.31 1ifyA4 THR 159 HB -0.01 0.02 0.11 -0.04 4.32 4.40 1ifyA4 THR 159 HG23 -0.01 0.01 0.08 -0.04 1.22 1.25 1ifyA4 GLY 160 H 0.02 0.05 -0.65 -0.55 8.43 7.31 1ifyA4 GLY 160 HA2 0.05 0.12 0.54 -0.51 4.01 4.20 1ifyA4 GLY 160 HA3 0.08 0.06 0.32 -0.51 4.01 3.96 1ifyA4 SER 161 H 0.04 0.43 -0.70 -0.55 8.46 7.68 1ifyA4 SER 161 HA 0.04 0.14 0.42 -0.75 4.49 4.33 1ifyA4 SER 161 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 1ifyA4 SER 161 HB3 0.02 0.09 0.10 -0.04 3.93 4.11 1ifyA4 GLU 162 H 0.05 0.21 0.07 -0.55 8.60 8.38 1ifyA4 GLU 162 HA 0.05 0.10 0.36 -0.75 4.29 4.04 1ifyA4 GLU 162 HB2 0.05 0.00 0.15 -0.04 2.09 2.25 1ifyA4 GLU 162 HB3 0.07 0.07 -0.05 -0.04 1.99 2.03 1ifyA4 GLU 162 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 1ifyA4 GLU 162 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 1ifyA4 TYR 163 H 0.17 0.05 -0.46 -0.55 8.29 7.50 1ifyA4 TYR 163 HA 0.00 0.12 0.38 -0.75 4.56 4.31 1ifyA4 TYR 163 HB2 0.00 -0.02 0.06 -0.04 3.06 3.06 1ifyA4 TYR 163 HB3 0.00 0.05 0.06 -0.04 2.98 3.05 1ifyA4 TYR 163 HD2 0.00 0.00 0.00 -0.04 7.15 7.11 1ifyA4 TYR 163 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.84 1ifyA4 GLU 164 H 0.12 0.52 -0.07 -0.55 8.60 8.62 1ifyA4 GLU 164 HA -0.07 -0.01 0.42 -0.75 4.29 3.88 1ifyA4 GLU 164 HB2 0.04 0.23 0.21 -0.04 2.09 2.53 1ifyA4 GLU 164 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 1ifyA4 GLU 164 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1ifyA4 GLU 164 HG3 0.07 0.06 0.12 -0.04 2.34 2.55 1ifyA4 THR 165 H 0.03 0.40 -0.59 -0.55 8.28 7.57 1ifyA4 THR 165 HA -0.00 0.06 0.57 -0.75 4.39 4.26 1ifyA4 THR 165 HB 0.02 0.09 0.08 -0.04 4.32 4.47 1ifyA4 THR 165 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1ifyA4 MET 166 H -0.01 0.49 -0.14 -0.55 8.47 8.26 1ifyA4 MET 166 HA -0.00 0.02 0.50 -0.75 4.52 4.29 1ifyA4 MET 166 HB2 0.03 0.03 0.16 -0.04 2.15 2.33 1ifyA4 MET 166 HB3 -0.07 0.27 0.28 -0.04 2.03 2.47 1ifyA4 MET 166 HG2 -0.08 0.02 -0.20 -0.04 2.63 2.33 1ifyA4 MET 166 HG3 -0.01 -0.14 0.05 -0.04 2.56 2.42 1ifyA4 MET 166 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.19 1ifyA4 LEU 167 H -0.09 0.40 -0.19 -0.55 8.37 7.93 1ifyA4 LEU 167 HA -0.08 0.06 0.36 -0.75 4.35 3.94 1ifyA4 LEU 167 HB2 -0.08 0.22 0.17 -0.04 1.64 1.91 1ifyA4 LEU 167 HB3 -0.08 -0.11 0.10 -0.04 1.64 1.52 1ifyA4 LEU 167 HG -0.29 0.28 0.00 -0.04 1.64 1.60 1ifyA4 LEU 167 HD13 -0.19 -0.01 0.04 -0.04 0.93 0.74 1ifyA4 LEU 167 HD23 -0.29 -0.05 -0.08 -0.04 0.89 0.43 1ifyA4 THR 168 H -0.03 0.41 -0.26 -0.55 8.28 7.85 1ifyA4 THR 168 HA -0.01 -0.01 0.37 -0.75 4.39 3.98 1ifyA4 THR 168 HB -0.01 0.08 0.19 -0.04 4.32 4.54 1ifyA4 THR 168 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1ifyA4 GLU 169 H -0.01 0.31 -0.60 -0.55 8.60 7.76 1ifyA4 GLU 169 HA -0.00 0.07 0.50 -0.75 4.29 4.10 1ifyA4 GLU 169 HB2 -0.00 0.16 0.22 -0.04 2.09 2.43 1ifyA4 GLU 169 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 1ifyA4 GLU 169 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 1ifyA4 GLU 169 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1ifyA4 ILE 170 H 0.01 0.45 0.04 -0.55 8.25 8.20 1ifyA4 ILE 170 HA 0.08 0.01 0.25 -0.75 4.18 3.76 1ifyA4 ILE 170 HB 0.02 0.07 0.05 -0.04 1.89 1.98 1ifyA4 ILE 170 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 1ifyA4 ILE 170 HG13 -0.00 -0.08 0.04 -0.04 1.21 1.13 1ifyA4 ILE 170 HG23 0.11 0.01 -0.10 -0.04 0.93 0.91 1ifyA4 ILE 170 HD13 -0.03 -0.05 -0.10 -0.04 0.88 0.67 1ifyA4 MET 171 H 0.02 0.14 -1.06 -0.55 8.47 7.02 1ifyA4 MET 171 HA 0.05 0.19 0.25 -0.75 4.52 4.26 1ifyA4 MET 171 HB2 -0.00 -0.11 0.24 -0.04 2.15 2.23 1ifyA4 MET 171 HB3 -0.01 -0.08 -0.05 -0.04 2.03 1.85 1ifyA4 MET 171 HG2 0.01 -0.08 -0.29 -0.04 2.63 2.23 1ifyA4 MET 171 HG3 -0.00 0.15 -0.31 -0.04 2.56 2.36 1ifyA4 MET 171 HE3 -0.02 -0.00 -0.09 -0.04 2.10 1.94 1ifyA4 SER 172 H -0.02 0.62 0.03 -0.55 8.46 8.54 1ifyA4 SER 172 HA -0.04 -0.07 0.36 -0.75 4.49 3.98 1ifyA4 SER 172 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 1ifyA4 SER 172 HB3 -0.02 0.22 0.20 -0.04 3.93 4.28 1ifyA4 MET 173 H -0.05 0.25 -1.18 -0.55 8.47 6.94 1ifyA4 MET 173 HA -0.15 0.02 0.55 -0.75 4.52 4.19 1ifyA4 MET 173 HB2 -0.04 0.04 0.16 -0.04 2.15 2.26 1ifyA4 MET 173 HB3 -0.05 -0.09 0.07 -0.04 2.03 1.92 1ifyA4 MET 173 HG2 -0.01 -0.05 -0.14 -0.04 2.63 2.38 1ifyA4 MET 173 HG3 0.08 0.07 -0.01 -0.04 2.56 2.66 1ifyA4 MET 173 HE3 0.11 -0.01 -0.00 -0.04 2.10 2.15 1ifyA4 GLY 174 H -0.20 0.25 -0.65 -0.55 8.43 7.29 1ifyA4 GLY 174 HA2 -0.19 -0.11 0.28 -0.51 4.01 3.48 1ifyA4 GLY 174 HA3 -0.37 -0.01 0.41 -0.51 4.01 3.53 1ifyA4 TYR 175 H -0.11 0.47 -0.03 -0.55 8.29 8.07 1ifyA4 TYR 175 HA -0.01 0.08 0.76 -0.75 4.56 4.63 1ifyA4 TYR 175 HB2 -0.03 0.09 -0.23 -0.04 3.06 2.86 1ifyA4 TYR 175 HB3 -0.02 -0.13 -0.05 -0.04 2.98 2.73 1ifyA4 TYR 175 HD2 -0.02 -0.01 0.09 -0.04 7.15 7.16 1ifyA4 TYR 175 HE2 -0.02 -0.11 0.01 -0.04 6.85 6.68 1ifyA4 GLU 176 H 0.07 0.19 0.00 -0.55 8.60 8.31 1ifyA4 GLU 176 HA 0.01 0.07 0.31 -0.75 4.29 3.93 1ifyA4 GLU 176 HB2 0.02 0.14 0.13 -0.04 2.09 2.35 1ifyA4 GLU 176 HB3 0.02 -0.15 0.03 -0.04 1.99 1.85 1ifyA4 GLU 176 HG2 0.00 -0.24 0.15 -0.04 2.34 2.22 1ifyA4 GLU 176 HG3 0.00 0.12 0.09 -0.04 2.34 2.51 1ifyA4 ARG 177 H -0.00 0.17 0.16 -0.55 8.46 8.24 1ifyA4 ARG 177 HA -0.04 0.15 0.41 -0.75 4.34 4.11 1ifyA4 ARG 177 HB2 -0.04 0.05 0.09 -0.04 1.90 1.96 1ifyA4 ARG 177 HB3 -0.02 0.03 0.16 -0.04 1.80 1.93 1ifyA4 ARG 177 HG2 -0.02 0.01 -0.38 -0.04 1.67 1.24 1ifyA4 ARG 177 HG3 -0.03 0.01 -0.11 -0.04 1.67 1.49 1ifyA4 ARG 177 HD2 -0.01 0.05 0.02 -0.04 3.22 3.23 1ifyA4 ARG 177 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1ifyA4 GLU 178 H -0.01 0.09 -0.21 -0.55 8.60 7.93 1ifyA4 GLU 178 HA -0.03 0.11 0.52 -0.75 4.29 4.14 1ifyA4 GLU 178 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 1ifyA4 GLU 178 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 1ifyA4 GLU 178 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1ifyA4 GLU 178 HG3 0.00 0.05 -0.33 -0.04 2.34 2.02 1ifyA4 ARG 179 H 0.01 0.15 -0.35 -0.55 8.46 7.71 1ifyA4 ARG 179 HA -0.00 0.12 0.43 -0.75 4.34 4.14 1ifyA4 ARG 179 HB2 0.05 0.10 -0.05 -0.04 1.90 1.96 1ifyA4 ARG 179 HB3 0.02 0.11 -0.03 -0.04 1.80 1.86 1ifyA4 ARG 179 HG2 0.03 0.06 -0.00 -0.04 1.67 1.71 1ifyA4 ARG 179 HG3 0.03 -0.15 -0.02 -0.04 1.67 1.48 1ifyA4 ARG 179 HD2 0.07 -0.15 0.04 -0.04 3.22 3.14 1ifyA4 ARG 179 HD3 0.10 0.14 0.04 -0.04 3.22 3.45 1ifyA4 VAL 180 H -0.02 0.35 -0.29 -0.55 8.24 7.73 1ifyA4 VAL 180 HA -0.08 0.24 0.56 -0.75 4.13 4.10 1ifyA4 VAL 180 HB -0.04 0.06 -0.09 -0.04 2.12 2.01 1ifyA4 VAL 180 HG13 -0.00 0.03 0.02 -0.04 0.97 0.97 1ifyA4 VAL 180 HG23 -0.09 -0.01 -0.27 -0.04 0.95 0.54 1ifyA4 VAL 181 H -0.10 0.50 -0.08 -0.55 8.24 8.00 1ifyA4 VAL 181 HA -0.27 0.08 0.43 -0.75 4.13 3.61 1ifyA4 VAL 181 HB -0.19 0.30 0.22 -0.04 2.12 2.40 1ifyA4 VAL 181 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 1ifyA4 VAL 181 HG23 -0.49 -0.02 0.01 -0.04 0.95 0.41 1ifyA4 ALA 182 H -0.06 0.39 -0.38 -0.55 8.40 7.81 1ifyA4 ALA 182 HA -0.02 0.02 0.48 -0.75 4.34 4.07 1ifyA4 ALA 182 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 1ifyA4 ALA 183 H -0.10 0.02 -0.94 -0.55 8.40 6.84 1ifyA4 ALA 183 HA -0.48 0.05 0.47 -0.75 4.34 3.63 1ifyA4 ALA 183 HB3 -0.11 0.07 0.21 -0.04 1.41 1.53 1ifyA4 LEU 184 H -0.12 0.13 -0.70 -0.55 8.37 7.14 1ifyA4 LEU 184 HA -0.07 0.20 0.46 -0.75 4.35 4.19 1ifyA4 LEU 184 HB2 0.05 0.24 0.27 -0.04 1.64 2.16 1ifyA4 LEU 184 HB3 0.17 -0.15 0.02 -0.04 1.64 1.64 1ifyA4 LEU 184 HG -0.14 0.33 -0.16 -0.04 1.64 1.63 1ifyA4 LEU 184 HD13 -0.51 -0.04 -0.05 -0.04 0.93 0.29 1ifyA4 LEU 184 HD23 -0.01 -0.04 -0.30 -0.04 0.89 0.50 1ifyA4 ARG 185 H -0.02 0.55 -0.03 -0.55 8.46 8.41 1ifyA4 ARG 185 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 1ifyA4 ARG 185 HB2 -0.01 0.12 0.01 -0.04 1.90 1.98 1ifyA4 ARG 185 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 1ifyA4 ARG 185 HG2 0.10 -0.07 0.10 -0.04 1.67 1.76 1ifyA4 ARG 185 HG3 0.01 0.10 0.27 -0.04 1.67 2.01 1ifyA4 ARG 185 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 1ifyA4 ARG 185 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 1ifyA4 ALA 186 H -0.25 0.21 -0.68 -0.55 8.40 7.14 1ifyA4 ALA 186 HA -0.15 0.09 0.59 -0.75 4.34 4.12 1ifyA4 ALA 186 HB3 -0.82 0.06 0.06 -0.04 1.41 0.68 1ifyA4 SER 187 H -0.31 0.05 -0.65 -0.55 8.46 7.00 1ifyA4 SER 187 HA -0.34 0.16 0.81 -0.75 4.49 4.36 1ifyA4 SER 187 HB2 -0.15 0.05 0.04 -0.04 3.95 3.85 1ifyA4 SER 187 HB3 -0.07 -0.27 -0.14 -0.04 3.93 3.40 1ifyA4 TYR 188 H 0.02 0.24 -0.19 -0.55 8.29 7.81 1ifyA4 TYR 188 HA -0.01 0.03 0.31 -0.75 4.56 4.14 1ifyA4 TYR 188 HB2 0.01 0.23 0.36 -0.04 3.06 3.62 1ifyA4 TYR 188 HB3 0.00 -0.06 0.19 -0.04 2.98 3.07 1ifyA4 TYR 188 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 1ifyA4 TYR 188 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1ifyA4 ASN 189 H 0.10 0.52 -0.02 -0.55 8.53 8.59 1ifyA4 ASN 189 HA 0.18 -0.06 0.26 -0.75 4.76 4.39 1ifyA4 ASN 189 HB2 0.06 -0.05 -0.17 -0.04 2.88 2.67 1ifyA4 ASN 189 HB3 0.08 0.25 0.08 -0.04 2.79 3.16 1ifyA4 ASN 189 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.93 1ifyA4 ASN 189 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.61 1ifyA4 ASN 190 H 0.08 0.26 -1.37 -0.55 8.53 6.96 1ifyA4 ASN 190 HA 0.06 0.06 0.39 -0.75 4.76 4.52 1ifyA4 ASN 190 HB2 0.03 -0.03 -0.08 -0.04 2.88 2.76 1ifyA4 ASN 190 HB3 0.05 -0.15 0.07 -0.04 2.79 2.72 1ifyA4 ASN 190 HD21 0.05 -0.12 0.05 -0.04 7.03 6.97 1ifyA4 ASN 190 HD22 0.08 0.02 0.06 -0.04 7.74 7.86 1ifyA4 PRO 191 HA 0.00 0.23 0.57 -0.51 4.44 4.73 1ifyA4 PRO 191 HB2 0.04 0.03 0.11 -0.04 2.28 2.42 1ifyA4 PRO 191 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 1ifyA4 PRO 191 HG2 0.06 0.05 0.15 -0.04 2.03 2.26 1ifyA4 PRO 191 HG3 0.05 0.15 0.11 -0.04 2.03 2.31 1ifyA4 PRO 191 HD2 0.08 -0.09 0.27 -0.04 3.68 3.90 1ifyA4 PRO 191 HD3 0.06 0.22 0.28 -0.04 3.65 4.17 1ifyA4 HIS 192 H 0.13 0.22 0.16 -0.55 8.41 8.38 1ifyA4 HIS 192 HA 0.01 0.11 0.39 -0.75 4.63 4.39 1ifyA4 HIS 192 HB2 0.01 0.03 0.18 -0.04 3.26 3.44 1ifyA4 HIS 192 HB3 0.01 0.01 0.09 -0.04 3.20 3.27 1ifyA4 HIS 192 HD2 0.01 -0.02 -0.14 -0.04 6.97 6.77 1ifyA4 HIS 192 HE1 0.01 0.02 0.00 -0.04 7.75 7.75 1ifyA4 ARG 193 H 0.12 0.08 -0.33 -0.55 8.46 7.77 1ifyA4 ARG 193 HA 0.10 0.09 0.40 -0.75 4.34 4.17 1ifyA4 ARG 193 HB2 0.04 0.00 0.04 -0.04 1.90 1.94 1ifyA4 ARG 193 HB3 0.04 -0.03 -0.06 -0.04 1.80 1.70 1ifyA4 ARG 193 HG2 -0.02 0.19 -0.02 -0.04 1.67 1.78 1ifyA4 ARG 193 HG3 0.09 -0.02 -0.19 -0.04 1.67 1.50 1ifyA4 ARG 193 HD2 -0.00 0.02 0.00 -0.04 3.22 3.21 1ifyA4 ARG 193 HD3 0.02 0.04 -0.02 -0.04 3.22 3.23 1ifyA4 ALA 194 H 0.03 -0.13 -0.87 -0.55 8.40 6.88 1ifyA4 ALA 194 HA -0.07 0.16 0.20 -0.75 4.34 3.87 1ifyA4 ALA 194 HB3 -0.05 -0.07 0.06 -0.04 1.41 1.31 1ifyA4 VAL 195 H -0.02 0.46 -0.34 -0.55 8.24 7.79 1ifyA4 VAL 195 HA -0.27 0.13 0.74 -0.75 4.13 3.97 1ifyA4 VAL 195 HB -0.07 -0.03 0.03 -0.04 2.12 2.00 1ifyA4 VAL 195 HG13 -0.10 0.01 0.09 -0.04 0.97 0.92 1ifyA4 VAL 195 HG23 -0.18 0.02 0.00 -0.04 0.95 0.74 1ifyA4 GLU 196 H 0.02 0.47 -0.01 -0.55 8.60 8.53 1ifyA4 GLU 196 HA -0.02 0.05 0.42 -0.75 4.29 3.98 1ifyA4 GLU 196 HB2 0.10 -0.00 0.13 -0.04 2.09 2.28 1ifyA4 GLU 196 HB3 0.06 0.07 0.16 -0.04 1.99 2.24 1ifyA4 GLU 196 HG2 0.01 -0.02 0.11 -0.04 2.34 2.40 1ifyA4 GLU 196 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1ifyA4 TYR 197 H 0.07 0.15 -0.92 -0.55 8.29 7.04 1ifyA4 TYR 197 HA -0.08 0.04 0.42 -0.75 4.56 4.18 1ifyA4 TYR 197 HB2 -0.08 0.25 0.05 -0.04 3.06 3.23 1ifyA4 TYR 197 HB3 -0.10 0.24 0.05 -0.04 2.98 3.13 1ifyA4 TYR 197 HD2 -0.09 -0.02 -0.19 -0.04 7.15 6.81 1ifyA4 TYR 197 HE2 -0.10 0.00 -0.00 -0.04 6.85 6.71 1ifyA4 LEU 198 H -0.07 0.16 -0.17 -0.55 8.37 7.75 1ifyA4 LEU 198 HA -0.09 -0.05 0.32 -0.75 4.35 3.78 1ifyA4 LEU 198 HB2 -0.57 0.03 0.33 -0.04 1.64 1.38 1ifyA4 LEU 198 HB3 -1.00 0.03 -0.03 -0.04 1.64 0.60 1ifyA4 LEU 198 HG -0.55 -0.03 -0.03 -0.04 1.64 0.99 1ifyA4 LEU 198 HD13 -0.08 -0.06 -0.30 -0.04 0.93 0.45 1ifyA4 LEU 198 HD23 -0.31 0.02 -0.12 -0.04 0.89 0.44 1ifyA4 LEU 199 H -0.14 0.24 -0.92 -0.55 8.37 7.01 1ifyA4 LEU 199 HA -0.05 0.05 0.44 -0.75 4.35 4.05 1ifyA4 LEU 199 HB2 -0.06 0.24 0.16 -0.04 1.64 1.94 1ifyA4 LEU 199 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 1ifyA4 LEU 199 HG -0.04 -0.02 -0.04 -0.04 1.64 1.51 1ifyA4 LEU 199 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1ifyA4 LEU 199 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1ifyA4 THR 200 H -0.10 0.40 0.11 -0.55 8.28 8.15 1ifyA4 THR 200 HA -0.08 -0.07 0.34 -0.75 4.39 3.82 1ifyA4 THR 200 HB -0.14 -0.09 0.13 -0.04 4.32 4.18 1ifyA4 THR 200 HG23 -0.27 -0.01 0.15 -0.04 1.22 1.04 1ifyA4 GLY 201 H -0.13 0.30 -1.02 -0.55 8.43 7.03 1ifyA4 GLY 201 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.70 1ifyA4 GLY 201 HA3 -0.05 0.09 0.59 -0.51 4.01 4.13 1ifyA4 ILE 202 H 0.03 0.10 0.01 -0.55 8.25 7.84 1ifyA4 ILE 202 HA 0.11 0.01 0.28 -0.75 4.18 3.83 1ifyA4 ILE 202 HB 0.06 -0.01 0.10 -0.04 1.89 2.01 1ifyA4 ILE 202 HG12 0.36 0.03 -0.03 -0.04 1.49 1.80 1ifyA4 ILE 202 HG13 0.12 0.03 0.04 -0.04 1.21 1.36 1ifyA4 ILE 202 HG23 0.11 -0.01 -0.13 -0.04 0.93 0.86 1ifyA4 ILE 202 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1ifyA4 PRO 203 HA -0.03 0.11 0.46 -0.51 4.44 4.48 1ifyA4 PRO 203 HB2 -0.03 -0.02 -0.02 -0.04 2.28 2.17 1ifyA4 PRO 203 HB3 -0.07 0.08 0.12 -0.04 2.02 2.11 1ifyA4 PRO 203 HG2 -0.03 -0.12 0.07 -0.04 2.03 1.90 1ifyA4 PRO 203 HG3 -0.15 0.03 0.04 -0.04 2.03 1.91 1ifyA4 PRO 203 HD2 -0.11 -0.05 0.13 -0.04 3.68 3.61 1ifyA4 PRO 203 HD3 -0.26 0.34 -0.07 -0.04 3.65 3.62 1ifyA4 GLY 204 H 0.05 0.07 -0.18 -0.55 8.43 7.82 1ifyA4 GLY 204 HA2 0.05 0.01 0.11 -0.51 4.01 3.67 1ifyA4 GLY 204 HA3 0.03 0.17 0.30 -0.51 4.01 3.99