============================================================================= 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 -3.513 4.897 1.907 -99.200 -91.000 TYR 20 0.840 3.032 -8.408 -1.768 -99.200 -91.000 TYR 33 0.840 5.547 8.709 -5.971 -99.200 -91.000 HIS 37 0.900 -0.106 -3.034 -11.298 -99.200 -91.000 TYR 42 0.840 8.244 1.723 -2.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ifyA1 THR 156 HA -0.00 -0.12 0.23 -0.75 4.39 3.74 1ifyA1 THR 156 HB -0.00 0.07 -0.04 -0.04 4.32 4.31 1ifyA1 THR 156 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 1ifyA1 LEU 157 H -0.01 0.03 0.08 -0.55 8.37 7.93 1ifyA1 LEU 157 HA -0.02 0.13 0.45 -0.75 4.35 4.16 1ifyA1 LEU 157 HB2 -0.01 0.00 0.12 -0.04 1.64 1.70 1ifyA1 LEU 157 HB3 -0.02 -0.05 -0.09 -0.04 1.64 1.45 1ifyA1 LEU 157 HG -0.03 -0.03 0.04 -0.04 1.64 1.57 1ifyA1 LEU 157 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 1ifyA1 LEU 157 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1ifyA1 VAL 158 H -0.03 0.22 0.07 -0.55 8.24 7.95 1ifyA1 VAL 158 HA -0.01 0.12 0.90 -0.75 4.13 4.39 1ifyA1 VAL 158 HB -0.04 0.06 0.11 -0.04 2.12 2.21 1ifyA1 VAL 158 HG13 0.01 -0.06 -0.10 -0.04 0.97 0.78 1ifyA1 VAL 158 HG23 -0.00 0.06 -0.18 -0.04 0.95 0.79 1ifyA1 THR 159 H -0.01 0.21 0.07 -0.55 8.28 8.00 1ifyA1 THR 159 HA -0.02 0.13 0.37 -0.75 4.39 4.11 1ifyA1 THR 159 HB 0.00 -0.17 0.14 -0.04 4.32 4.24 1ifyA1 THR 159 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.18 1ifyA1 GLY 160 H 0.00 -0.10 -0.21 -0.55 8.43 7.58 1ifyA1 GLY 160 HA2 -0.01 0.12 0.25 -0.51 4.01 3.86 1ifyA1 GLY 160 HA3 0.03 0.23 0.57 -0.51 4.01 4.34 1ifyA1 SER 161 H 0.03 0.06 0.07 -0.55 8.46 8.08 1ifyA1 SER 161 HA 0.04 0.12 0.34 -0.75 4.49 4.24 1ifyA1 SER 161 HB2 0.02 0.10 0.13 -0.04 3.95 4.16 1ifyA1 SER 161 HB3 0.03 -0.08 0.20 -0.04 3.93 4.04 1ifyA1 GLU 162 H 0.05 0.12 -0.02 -0.55 8.60 8.20 1ifyA1 GLU 162 HA 0.05 0.06 0.33 -0.75 4.29 3.97 1ifyA1 GLU 162 HB2 0.05 -0.02 0.10 -0.04 2.09 2.17 1ifyA1 GLU 162 HB3 0.08 0.10 -0.08 -0.04 1.99 2.05 1ifyA1 GLU 162 HG2 0.05 0.00 0.02 -0.04 2.34 2.37 1ifyA1 GLU 162 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1ifyA1 TYR 163 H 0.17 -0.00 -0.75 -0.55 8.29 7.16 1ifyA1 TYR 163 HA 0.00 0.08 0.39 -0.75 4.56 4.28 1ifyA1 TYR 163 HB2 0.00 -0.12 0.14 -0.04 3.06 3.04 1ifyA1 TYR 163 HB3 -0.00 0.02 0.21 -0.04 2.98 3.16 1ifyA1 TYR 163 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 1ifyA1 TYR 163 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1ifyA1 GLU 164 H 0.13 0.60 0.15 -0.55 8.60 8.92 1ifyA1 GLU 164 HA -0.06 0.00 0.47 -0.75 4.29 3.95 1ifyA1 GLU 164 HB2 0.05 0.10 0.13 -0.04 2.09 2.33 1ifyA1 GLU 164 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1ifyA1 GLU 164 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1ifyA1 GLU 164 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 1ifyA1 THR 165 H 0.03 0.40 -0.63 -0.55 8.28 7.53 1ifyA1 THR 165 HA 0.00 0.05 0.52 -0.75 4.39 4.21 1ifyA1 THR 165 HB 0.03 0.15 0.10 -0.04 4.32 4.55 1ifyA1 THR 165 HG23 0.02 -0.01 0.01 -0.04 1.22 1.19 1ifyA1 MET 166 H -0.01 0.53 -0.13 -0.55 8.47 8.32 1ifyA1 MET 166 HA -0.00 -0.02 0.50 -0.75 4.52 4.24 1ifyA1 MET 166 HB2 -0.12 0.08 0.13 -0.04 2.15 2.21 1ifyA1 MET 166 HB3 -0.03 -0.13 0.04 -0.04 2.03 1.87 1ifyA1 MET 166 HG2 0.03 -0.05 0.09 -0.04 2.63 2.67 1ifyA1 MET 166 HG3 0.04 -0.00 0.30 -0.04 2.56 2.85 1ifyA1 MET 166 HE3 0.20 -0.04 -0.11 -0.04 2.10 2.10 1ifyA1 LEU 167 H -0.10 0.47 -0.05 -0.55 8.37 8.14 1ifyA1 LEU 167 HA -0.07 0.06 0.29 -0.75 4.35 3.88 1ifyA1 LEU 167 HB2 -0.07 0.13 0.18 -0.04 1.64 1.84 1ifyA1 LEU 167 HB3 -0.07 -0.12 0.10 -0.04 1.64 1.51 1ifyA1 LEU 167 HG -0.23 0.18 0.08 -0.04 1.64 1.63 1ifyA1 LEU 167 HD13 -0.17 0.02 0.07 -0.04 0.93 0.82 1ifyA1 LEU 167 HD23 -0.30 -0.06 -0.07 -0.04 0.89 0.43 1ifyA1 THR 168 H -0.03 0.52 -0.20 -0.55 8.28 8.03 1ifyA1 THR 168 HA -0.01 -0.02 0.35 -0.75 4.39 3.95 1ifyA1 THR 168 HB -0.01 0.10 0.19 -0.04 4.32 4.56 1ifyA1 THR 168 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 1ifyA1 GLU 169 H -0.01 0.44 -0.40 -0.55 8.60 8.09 1ifyA1 GLU 169 HA -0.00 0.04 0.47 -0.75 4.29 4.05 1ifyA1 GLU 169 HB2 0.00 0.24 0.24 -0.04 2.09 2.54 1ifyA1 GLU 169 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 1ifyA1 GLU 169 HG2 0.00 -0.02 0.04 -0.04 2.34 2.33 1ifyA1 GLU 169 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1ifyA1 ILE 170 H 0.01 0.45 0.06 -0.55 8.25 8.22 1ifyA1 ILE 170 HA 0.10 -0.00 0.27 -0.75 4.18 3.79 1ifyA1 ILE 170 HB 0.02 0.09 -0.01 -0.04 1.89 1.95 1ifyA1 ILE 170 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 1ifyA1 ILE 170 HG13 -0.00 -0.11 0.06 -0.04 1.21 1.12 1ifyA1 ILE 170 HG23 0.10 -0.00 -0.07 -0.04 0.93 0.92 1ifyA1 ILE 170 HD13 -0.03 -0.06 -0.12 -0.04 0.88 0.63 1ifyA1 MET 171 H 0.02 0.15 -1.09 -0.55 8.47 7.01 1ifyA1 MET 171 HA 0.04 0.22 0.26 -0.75 4.52 4.29 1ifyA1 MET 171 HB2 -0.00 -0.04 0.29 -0.04 2.15 2.36 1ifyA1 MET 171 HB3 -0.01 -0.10 -0.02 -0.04 2.03 1.86 1ifyA1 MET 171 HG2 0.01 -0.04 -0.19 -0.04 2.63 2.36 1ifyA1 MET 171 HG3 -0.01 0.04 -0.49 -0.04 2.56 2.07 1ifyA1 MET 171 HE3 -0.02 -0.06 -0.05 -0.04 2.10 1.93 1ifyA1 SER 172 H -0.01 0.61 0.10 -0.55 8.46 8.62 1ifyA1 SER 172 HA -0.04 -0.07 0.36 -0.75 4.49 3.99 1ifyA1 SER 172 HB2 -0.02 0.18 0.25 -0.04 3.95 4.33 1ifyA1 SER 172 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 1ifyA1 MET 173 H -0.04 0.22 -1.27 -0.55 8.47 6.84 1ifyA1 MET 173 HA -0.15 -0.01 0.42 -0.75 4.52 4.03 1ifyA1 MET 173 HB2 0.09 0.09 0.03 -0.04 2.15 2.32 1ifyA1 MET 173 HB3 0.01 -0.03 0.18 -0.04 2.03 2.14 1ifyA1 MET 173 HG2 -0.03 -0.01 -0.03 -0.04 2.63 2.52 1ifyA1 MET 173 HG3 0.01 -0.02 -0.11 -0.04 2.56 2.40 1ifyA1 MET 173 HE3 0.12 -0.00 -0.02 -0.04 2.10 2.16 1ifyA1 GLY 174 H -0.20 0.28 -0.71 -0.55 8.43 7.25 1ifyA1 GLY 174 HA2 -0.20 -0.11 0.30 -0.51 4.01 3.49 1ifyA1 GLY 174 HA3 -0.39 -0.01 0.41 -0.51 4.01 3.50 1ifyA1 TYR 175 H -0.11 0.49 -0.07 -0.55 8.29 8.05 1ifyA1 TYR 175 HA -0.02 0.06 0.75 -0.75 4.56 4.60 1ifyA1 TYR 175 HB2 -0.03 0.18 -0.18 -0.04 3.06 2.99 1ifyA1 TYR 175 HB3 -0.02 -0.16 -0.05 -0.04 2.98 2.71 1ifyA1 TYR 175 HD2 -0.02 -0.05 0.11 -0.04 7.15 7.15 1ifyA1 TYR 175 HE2 -0.02 -0.13 0.02 -0.04 6.85 6.69 1ifyA1 GLU 176 H 0.06 0.19 0.01 -0.55 8.60 8.31 1ifyA1 GLU 176 HA 0.01 0.07 0.33 -0.75 4.29 3.94 1ifyA1 GLU 176 HB2 0.02 0.13 0.15 -0.04 2.09 2.34 1ifyA1 GLU 176 HB3 0.01 -0.22 0.01 -0.04 1.99 1.75 1ifyA1 GLU 176 HG2 -0.00 0.04 0.10 -0.04 2.34 2.44 1ifyA1 GLU 176 HG3 0.00 0.10 0.05 -0.04 2.34 2.46 1ifyA1 ARG 177 H -0.01 0.17 0.16 -0.55 8.46 8.24 1ifyA1 ARG 177 HA -0.04 0.12 0.39 -0.75 4.34 4.05 1ifyA1 ARG 177 HB2 -0.04 0.03 0.10 -0.04 1.90 1.95 1ifyA1 ARG 177 HB3 -0.02 0.01 0.15 -0.04 1.80 1.91 1ifyA1 ARG 177 HG2 -0.03 -0.00 -0.37 -0.04 1.67 1.23 1ifyA1 ARG 177 HG3 -0.05 -0.00 -0.15 -0.04 1.67 1.42 1ifyA1 ARG 177 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 1ifyA1 ARG 177 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 1ifyA1 GLU 178 H -0.01 0.06 -0.39 -0.55 8.60 7.71 1ifyA1 GLU 178 HA -0.04 0.11 0.53 -0.75 4.29 4.14 1ifyA1 GLU 178 HB2 -0.01 0.07 0.04 -0.04 2.09 2.14 1ifyA1 GLU 178 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 1ifyA1 GLU 178 HG2 0.00 -0.17 -0.04 -0.04 2.34 2.09 1ifyA1 GLU 178 HG3 -0.00 0.08 -0.20 -0.04 2.34 2.18 1ifyA1 ARG 179 H -0.00 0.19 -0.21 -0.55 8.46 7.88 1ifyA1 ARG 179 HA -0.01 0.11 0.44 -0.75 4.34 4.13 1ifyA1 ARG 179 HB2 0.05 0.08 -0.01 -0.04 1.90 1.98 1ifyA1 ARG 179 HB3 0.01 0.11 0.00 -0.04 1.80 1.88 1ifyA1 ARG 179 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 1ifyA1 ARG 179 HG3 0.03 -0.15 0.02 -0.04 1.67 1.52 1ifyA1 ARG 179 HD2 0.09 -0.07 0.06 -0.04 3.22 3.26 1ifyA1 ARG 179 HD3 0.07 0.12 0.05 -0.04 3.22 3.42 1ifyA1 VAL 180 H -0.03 0.37 -0.29 -0.55 8.24 7.74 1ifyA1 VAL 180 HA -0.10 0.23 0.52 -0.75 4.13 4.03 1ifyA1 VAL 180 HB -0.05 0.07 -0.11 -0.04 2.12 2.00 1ifyA1 VAL 180 HG13 -0.01 0.05 -0.07 -0.04 0.97 0.90 1ifyA1 VAL 180 HG23 -0.10 0.00 -0.33 -0.04 0.95 0.49 1ifyA1 VAL 181 H -0.12 0.45 -0.15 -0.55 8.24 7.88 1ifyA1 VAL 181 HA -0.37 0.07 0.47 -0.75 4.13 3.55 1ifyA1 VAL 181 HB -0.22 0.32 0.24 -0.04 2.12 2.42 1ifyA1 VAL 181 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.83 1ifyA1 VAL 181 HG23 -0.61 -0.02 0.02 -0.04 0.95 0.30 1ifyA1 ALA 182 H -0.08 0.48 -0.27 -0.55 8.40 7.98 1ifyA1 ALA 182 HA -0.05 0.03 0.46 -0.75 4.34 4.03 1ifyA1 ALA 182 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1ifyA1 ALA 183 H -0.13 0.08 -0.84 -0.55 8.40 6.96 1ifyA1 ALA 183 HA -0.51 0.06 0.41 -0.75 4.34 3.54 1ifyA1 ALA 183 HB3 -0.12 0.09 0.22 -0.04 1.41 1.56 1ifyA1 LEU 184 H -0.15 0.21 -0.59 -0.55 8.37 7.30 1ifyA1 LEU 184 HA -0.09 0.07 0.46 -0.75 4.35 4.03 1ifyA1 LEU 184 HB2 0.04 0.27 0.22 -0.04 1.64 2.13 1ifyA1 LEU 184 HB3 0.25 -0.14 0.03 -0.04 1.64 1.74 1ifyA1 LEU 184 HG -0.18 0.41 0.00 -0.04 1.64 1.83 1ifyA1 LEU 184 HD13 -0.72 -0.05 0.00 -0.04 0.93 0.12 1ifyA1 LEU 184 HD23 -0.01 0.10 -0.29 -0.04 0.89 0.65 1ifyA1 ARG 185 H -0.07 0.48 -0.16 -0.55 8.46 8.16 1ifyA1 ARG 185 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1ifyA1 ARG 185 HB2 -0.07 0.21 0.11 -0.04 1.90 2.10 1ifyA1 ARG 185 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1ifyA1 ARG 185 HG2 0.08 -0.05 0.03 -0.04 1.67 1.68 1ifyA1 ARG 185 HG3 0.03 0.21 0.13 -0.04 1.67 1.99 1ifyA1 ARG 185 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1ifyA1 ARG 185 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1ifyA1 ALA 186 H -0.34 0.21 -0.75 -0.55 8.40 6.97 1ifyA1 ALA 186 HA -0.31 0.11 0.70 -0.75 4.34 4.09 1ifyA1 ALA 186 HB3 -0.89 -0.01 0.06 -0.04 1.41 0.53 1ifyA1 SER 187 H -0.36 0.01 -0.40 -0.55 8.46 7.17 1ifyA1 SER 187 HA -0.41 0.18 0.78 -0.75 4.49 4.28 1ifyA1 SER 187 HB2 -0.09 -0.10 -0.33 -0.04 3.95 3.39 1ifyA1 SER 187 HB3 -0.21 0.28 0.03 -0.04 3.93 3.99 1ifyA1 TYR 188 H -0.25 0.35 -0.14 -0.55 8.29 7.71 1ifyA1 TYR 188 HA -0.01 0.07 0.28 -0.75 4.56 4.15 1ifyA1 TYR 188 HB2 0.01 0.12 0.44 -0.04 3.06 3.59 1ifyA1 TYR 188 HB3 0.00 -0.05 0.19 -0.04 2.98 3.08 1ifyA1 TYR 188 HD2 0.01 0.02 -0.06 -0.04 7.15 7.09 1ifyA1 TYR 188 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.76 1ifyA1 ASN 189 H 0.03 0.37 0.00 -0.55 8.53 8.38 1ifyA1 ASN 189 HA 0.21 -0.04 0.25 -0.75 4.76 4.42 1ifyA1 ASN 189 HB2 0.06 0.08 -0.13 -0.04 2.88 2.84 1ifyA1 ASN 189 HB3 0.08 0.05 0.24 -0.04 2.79 3.13 1ifyA1 ASN 189 HD21 -0.11 0.05 -0.03 -0.04 7.03 6.91 1ifyA1 ASN 189 HD22 -0.19 -0.09 -0.00 -0.04 7.74 7.41 1ifyA1 ASN 190 H 0.08 0.19 -0.49 -0.55 8.53 7.77 1ifyA1 ASN 190 HA 0.08 0.13 0.47 -0.75 4.76 4.68 1ifyA1 ASN 190 HB2 0.07 -0.23 -0.10 -0.04 2.88 2.59 1ifyA1 ASN 190 HB3 0.08 -0.01 0.07 -0.04 2.79 2.89 1ifyA1 ASN 190 HD21 0.11 -0.09 -0.31 -0.04 7.03 6.70 1ifyA1 ASN 190 HD22 0.22 0.13 -0.03 -0.04 7.74 8.01 1ifyA1 PRO 191 HA -0.00 0.22 0.58 -0.51 4.44 4.73 1ifyA1 PRO 191 HB2 0.04 0.05 0.09 -0.04 2.28 2.41 1ifyA1 PRO 191 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1ifyA1 PRO 191 HG2 0.07 0.06 0.14 -0.04 2.03 2.25 1ifyA1 PRO 191 HG3 0.05 0.14 0.10 -0.04 2.03 2.28 1ifyA1 PRO 191 HD2 0.09 -0.07 0.26 -0.04 3.68 3.93 1ifyA1 PRO 191 HD3 0.07 0.24 0.28 -0.04 3.65 4.19 1ifyA1 HIS 192 H 0.14 0.22 0.15 -0.55 8.41 8.37 1ifyA1 HIS 192 HA 0.02 0.12 0.39 -0.75 4.63 4.40 1ifyA1 HIS 192 HB2 0.02 0.03 0.17 -0.04 3.26 3.44 1ifyA1 HIS 192 HB3 0.02 0.01 0.08 -0.04 3.20 3.27 1ifyA1 HIS 192 HD2 0.02 -0.02 -0.15 -0.04 6.97 6.78 1ifyA1 HIS 192 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 1ifyA1 ARG 193 H 0.14 0.08 -0.30 -0.55 8.46 7.83 1ifyA1 ARG 193 HA 0.12 0.09 0.41 -0.75 4.34 4.21 1ifyA1 ARG 193 HB2 0.09 0.03 0.05 -0.04 1.90 2.03 1ifyA1 ARG 193 HB3 0.08 -0.08 -0.02 -0.04 1.80 1.75 1ifyA1 ARG 193 HG2 0.01 0.08 -0.01 -0.04 1.67 1.70 1ifyA1 ARG 193 HG3 0.10 -0.01 -0.22 -0.04 1.67 1.50 1ifyA1 ARG 193 HD2 0.15 -0.00 0.02 -0.04 3.22 3.35 1ifyA1 ARG 193 HD3 0.08 0.10 0.02 -0.04 3.22 3.38 1ifyA1 ALA 194 H 0.03 -0.10 -0.91 -0.55 8.40 6.87 1ifyA1 ALA 194 HA -0.08 0.11 0.18 -0.75 4.34 3.80 1ifyA1 ALA 194 HB3 -0.06 0.23 0.17 -0.04 1.41 1.71 1ifyA1 VAL 195 H -0.03 0.43 -0.33 -0.55 8.24 7.76 1ifyA1 VAL 195 HA -0.27 0.13 0.73 -0.75 4.13 3.96 1ifyA1 VAL 195 HB -0.09 -0.02 0.04 -0.04 2.12 2.01 1ifyA1 VAL 195 HG13 -0.12 0.02 0.09 -0.04 0.97 0.92 1ifyA1 VAL 195 HG23 -0.23 0.02 -0.02 -0.04 0.95 0.67 1ifyA1 GLU 196 H 0.01 0.52 0.03 -0.55 8.60 8.62 1ifyA1 GLU 196 HA -0.01 0.05 0.40 -0.75 4.29 3.97 1ifyA1 GLU 196 HB2 0.10 0.03 0.20 -0.04 2.09 2.38 1ifyA1 GLU 196 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 1ifyA1 GLU 196 HG2 0.04 -0.00 0.09 -0.04 2.34 2.43 1ifyA1 GLU 196 HG3 0.14 -0.01 0.03 -0.04 2.34 2.46 1ifyA1 TYR 197 H 0.07 0.17 -0.91 -0.55 8.29 7.08 1ifyA1 TYR 197 HA -0.07 0.05 0.44 -0.75 4.56 4.22 1ifyA1 TYR 197 HB2 -0.08 0.26 0.05 -0.04 3.06 3.24 1ifyA1 TYR 197 HB3 -0.11 0.19 0.04 -0.04 2.98 3.06 1ifyA1 TYR 197 HD2 -0.10 -0.02 -0.20 -0.04 7.15 6.79 1ifyA1 TYR 197 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.68 1ifyA1 LEU 198 H -0.06 0.20 -0.13 -0.55 8.37 7.84 1ifyA1 LEU 198 HA -0.10 -0.05 0.32 -0.75 4.35 3.77 1ifyA1 LEU 198 HB2 -0.52 0.01 0.33 -0.04 1.64 1.42 1ifyA1 LEU 198 HB3 -0.89 0.03 -0.04 -0.04 1.64 0.70 1ifyA1 LEU 198 HG -0.82 0.00 -0.01 -0.04 1.64 0.77 1ifyA1 LEU 198 HD13 -0.11 -0.04 -0.23 -0.04 0.93 0.50 1ifyA1 LEU 198 HD23 -0.43 0.01 -0.10 -0.04 0.89 0.33 1ifyA1 LEU 199 H -0.12 0.24 -0.99 -0.55 8.37 6.95 1ifyA1 LEU 199 HA -0.04 0.04 0.45 -0.75 4.35 4.04 1ifyA1 LEU 199 HB2 -0.06 0.25 0.14 -0.04 1.64 1.93 1ifyA1 LEU 199 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 1ifyA1 LEU 199 HG -0.03 -0.02 -0.04 -0.04 1.64 1.50 1ifyA1 LEU 199 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 1ifyA1 LEU 199 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.70 1ifyA1 THR 200 H -0.10 0.40 0.12 -0.55 8.28 8.15 1ifyA1 THR 200 HA -0.09 -0.08 0.35 -0.75 4.39 3.82 1ifyA1 THR 200 HB -0.14 -0.10 0.14 -0.04 4.32 4.18 1ifyA1 THR 200 HG23 -0.27 0.11 0.18 -0.04 1.22 1.19 1ifyA1 GLY 201 H -0.14 0.31 -0.99 -0.55 8.43 7.06 1ifyA1 GLY 201 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1ifyA1 GLY 201 HA3 -0.06 0.11 0.72 -0.51 4.01 4.27 1ifyA1 ILE 202 H 0.02 0.10 0.02 -0.55 8.25 7.84 1ifyA1 ILE 202 HA 0.22 0.04 0.31 -0.75 4.18 3.99 1ifyA1 ILE 202 HB 0.05 0.01 0.09 -0.04 1.89 2.00 1ifyA1 ILE 202 HG12 0.29 0.02 -0.08 -0.04 1.49 1.68 1ifyA1 ILE 202 HG13 0.10 0.03 0.03 -0.04 1.21 1.32 1ifyA1 ILE 202 HG23 0.09 -0.02 -0.21 -0.04 0.93 0.74 1ifyA1 ILE 202 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1ifyA1 PRO 203 HA -0.01 0.09 0.34 -0.51 4.44 4.34 1ifyA1 PRO 203 HB2 0.04 -0.18 0.13 -0.04 2.28 2.23 1ifyA1 PRO 203 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 1ifyA1 PRO 203 HG2 0.02 -0.03 0.09 -0.04 2.03 2.06 1ifyA1 PRO 203 HG3 -0.08 0.11 0.10 -0.04 2.03 2.12 1ifyA1 PRO 203 HD2 0.19 -0.04 0.16 -0.04 3.68 3.96 1ifyA1 PRO 203 HD3 -0.20 0.39 0.21 -0.04 3.65 4.02 1ifyA1 GLY 204 H 0.05 0.04 -0.12 -0.55 8.43 7.86 1ifyA1 GLY 204 HA2 0.02 0.11 0.25 -0.51 4.01 3.88 1ifyA1 GLY 204 HA3 0.03 0.00 0.13 -0.51 4.01 3.66