============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 29 1.000 10.921 111.016 77.931 -99.200 -91.000 TYR 44 0.840 -12.728 133.048 69.917 -99.200 -91.000 PHE 48 1.000 -4.469 136.610 67.801 -99.200 -91.000 HIS 52 0.900 -5.663 140.959 68.873 -99.200 -91.000 PHE 58 1.000 -0.617 124.353 66.889 -99.200 -91.000 PHE 61 1.000 -3.491 128.960 72.243 -99.200 -91.000 TYR 62 0.840 3.160 124.631 72.233 -99.200 -91.000 TYR 73 0.840 4.860 122.715 90.031 -99.200 -91.000 TYR 87 0.840 14.391 129.744 95.371 -99.200 -91.000 HIS 88 0.900 16.256 133.528 88.054 -99.200 -91.000 TYR 90 0.840 14.538 137.954 86.346 -99.200 -91.000 PHE 91 1.000 7.116 134.519 86.393 -99.200 -91.000 PHE 145 1.000 10.979 125.789 81.310 -99.200 -91.000 PHE 153 1.000 14.439 121.130 63.589 -99.200 -91.000 HIS 173 0.900 9.436 116.054 71.759 -99.200 -91.000 TYR 193 0.840 4.723 110.431 72.932 -99.200 -91.000 TYR 198 0.840 13.620 116.233 86.632 -99.200 -91.000 HIS 200 0.900 16.552 114.367 91.570 -99.200 -91.000 PHE 211 1.000 7.342 123.482 84.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4tA1 ARG 173 HA -0.00 -0.08 0.14 -0.75 4.34 3.65 1c4tA1 SER 174 H -0.00 0.18 -0.00 -0.55 8.46 8.09 1c4tA1 SER 174 HA -0.00 0.04 0.67 -0.75 4.49 4.44 1c4tA1 GLU 175 H -0.00 0.11 0.12 -0.55 8.60 8.28 1c4tA1 GLU 175 HA -0.00 0.23 0.88 -0.75 4.29 4.64 1c4tA1 LYS 176 H -0.00 0.16 0.11 -0.55 8.42 8.13 1c4tA1 LYS 176 HA -0.00 0.14 0.64 -0.75 4.32 4.34 1c4tA1 LYS 176 HB2 -0.00 0.08 0.04 -0.04 1.87 1.94 1c4tA1 LYS 176 HB3 -0.00 -0.07 -0.05 -0.04 1.79 1.62 1c4tA1 ARG 177 H -0.00 0.23 0.06 -0.55 8.46 8.20 1c4tA1 ARG 177 HA -0.00 0.17 1.03 -0.75 4.34 4.79 1c4tA1 ARG 177 HB2 -0.00 0.05 -0.09 -0.04 1.90 1.82 1c4tA1 ARG 177 HB3 -0.00 0.05 -0.06 -0.04 1.80 1.74 1c4tA1 ARG 177 HG2 -0.00 -0.09 -0.08 -0.04 1.67 1.46 1c4tA1 ARG 177 HG3 -0.00 0.02 -0.03 -0.04 1.67 1.61 1c4tA1 ARG 177 HD2 -0.00 -0.01 -0.22 -0.04 3.22 2.95 1c4tA1 ARG 177 HD3 -0.00 0.01 -0.09 -0.04 3.22 3.09 1c4tA1 VAL 178 H -0.00 0.20 0.12 -0.55 8.24 8.00 1c4tA1 VAL 178 HA -0.00 0.18 0.86 -0.75 4.13 4.41 1c4tA1 VAL 178 HB -0.00 -0.02 0.08 -0.04 2.12 2.13 1c4tA1 VAL 178 HG13 -0.00 0.07 -0.01 -0.04 0.97 0.99 1c4tA1 VAL 178 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.81 1c4tA1 PRO 179 HA -0.00 0.07 0.59 -0.51 4.44 4.58 1c4tA1 PRO 179 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.28 1c4tA1 PRO 179 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1c4tA1 PRO 179 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1c4tA1 PRO 179 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1c4tA1 PRO 179 HD2 -0.00 0.08 0.27 -0.04 3.68 3.98 1c4tA1 PRO 179 HD3 -0.00 0.18 0.11 -0.04 3.65 3.90 1c4tA1 MET 180 H -0.00 0.13 0.07 -0.55 8.47 8.12 1c4tA1 MET 180 HA -0.00 0.20 0.35 -0.75 4.52 4.31 1c4tA1 MET 180 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.14 1c4tA1 MET 180 HB3 -0.00 0.00 -0.12 -0.04 2.03 1.87 1c4tA1 MET 180 HG2 -0.00 0.07 -0.07 -0.04 2.63 2.59 1c4tA1 MET 180 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 1c4tA1 MET 180 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.06 1c4tA1 ARG 184 HA -0.00 -0.08 0.22 -0.75 4.34 3.72 1c4tA1 ARG 184 HB2 -0.00 0.00 0.13 -0.04 1.90 1.99 1c4tA1 ARG 184 HB3 -0.01 0.01 0.17 -0.04 1.80 1.93 1c4tA1 ARG 184 HG2 -0.00 -0.00 0.12 -0.04 1.67 1.74 1c4tA1 ARG 184 HG3 -0.01 0.04 0.08 -0.04 1.67 1.74 1c4tA1 ARG 184 HD2 -0.01 0.06 0.05 -0.04 3.22 3.28 1c4tA1 ARG 184 HD3 -0.01 -0.07 0.07 -0.04 3.22 3.17 1c4tA1 LYS 185 H -0.00 0.14 0.20 -0.55 8.42 8.21 1c4tA1 LYS 185 HA -0.00 0.23 0.83 -0.75 4.32 4.62 1c4tA1 LYS 185 HB2 -0.00 0.06 -0.16 -0.04 1.87 1.73 1c4tA1 LYS 185 HB3 -0.00 0.01 0.03 -0.04 1.79 1.79 1c4tA1 LYS 185 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.47 1c4tA1 LYS 185 HG3 -0.00 0.03 0.01 -0.04 1.46 1.45 1c4tA1 LYS 185 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1c4tA1 LYS 185 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 1c4tA1 LYS 185 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1c4tA1 LYS 185 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1c4tA1 ARG 186 H -0.00 0.07 0.20 -0.55 8.46 8.18 1c4tA1 ARG 186 HA -0.00 0.15 0.54 -0.75 4.34 4.27 1c4tA1 ARG 186 HB2 -0.00 0.07 0.14 -0.04 1.90 2.07 1c4tA1 ARG 186 HB3 -0.00 -0.02 0.22 -0.04 1.80 1.96 1c4tA1 ARG 186 HG2 -0.00 0.01 -0.39 -0.04 1.67 1.25 1c4tA1 ARG 186 HG3 0.00 0.03 -0.01 -0.04 1.67 1.64 1c4tA1 ARG 186 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1c4tA1 ARG 186 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1c4tA1 VAL 187 H -0.00 0.15 -0.01 -0.55 8.24 7.83 1c4tA1 VAL 187 HA -0.00 0.10 0.38 -0.75 4.13 3.85 1c4tA1 ALA 188 H -0.01 0.04 -0.81 -0.55 8.40 7.08 1c4tA1 ALA 188 HA -0.01 0.04 0.30 -0.75 4.34 3.93 1c4tA1 ALA 188 HB3 -0.01 0.12 0.06 -0.04 1.41 1.54 1c4tA1 GLU 189 H -0.00 0.33 -0.31 -0.55 8.60 8.07 1c4tA1 GLU 189 HA -0.01 0.01 0.45 -0.75 4.29 3.99 1c4tA1 ARG 190 H -0.00 0.54 -0.08 -0.55 8.46 8.36 1c4tA1 ARG 190 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1c4tA1 LEU 191 H -0.01 0.69 -0.06 -0.55 8.37 8.45 1c4tA1 LEU 191 HA -0.01 0.05 0.37 -0.75 4.35 4.01 1c4tA1 LEU 191 HB2 -0.01 0.09 0.12 -0.04 1.64 1.79 1c4tA1 LEU 191 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.54 1c4tA1 LEU 191 HG -0.01 0.21 0.06 -0.04 1.64 1.85 1c4tA1 LEU 191 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.79 1c4tA1 LEU 191 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1c4tA1 LEU 192 H -0.01 0.51 -0.19 -0.55 8.37 8.14 1c4tA1 LEU 192 HA -0.01 0.02 0.43 -0.75 4.35 4.03 1c4tA1 LEU 192 HB2 -0.01 0.09 0.16 -0.04 1.64 1.84 1c4tA1 LEU 192 HB3 -0.01 0.06 0.20 -0.04 1.64 1.85 1c4tA1 LEU 192 HG -0.01 -0.02 -0.11 -0.04 1.64 1.47 1c4tA1 LEU 192 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 1c4tA1 LEU 192 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1c4tA1 GLU 193 H -0.01 0.75 0.03 -0.55 8.60 8.83 1c4tA1 GLU 193 HA -0.01 -0.03 0.37 -0.75 4.29 3.86 1c4tA1 ALA 194 H -0.01 0.55 -0.38 -0.55 8.40 8.01 1c4tA1 ALA 194 HA -0.02 -0.04 0.38 -0.75 4.34 3.91 1c4tA1 ALA 194 HB3 -0.02 0.08 0.13 -0.04 1.41 1.56 1c4tA1 LYS 195 H -0.02 0.55 -0.07 -0.55 8.42 8.33 1c4tA1 LYS 195 HA -0.03 0.02 0.52 -0.75 4.32 4.07 1c4tA1 LYS 195 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 1c4tA1 LYS 195 HB3 -0.02 0.03 0.09 -0.04 1.79 1.86 1c4tA1 LYS 195 HG2 -0.03 -0.00 0.13 -0.04 1.46 1.53 1c4tA1 LYS 195 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.41 1c4tA1 LYS 195 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1c4tA1 LYS 195 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1c4tA1 LYS 195 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1c4tA1 LYS 195 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1c4tA1 ASN 196 H -0.02 0.34 -0.17 -0.55 8.53 8.13 1c4tA1 ASN 196 HA -0.02 0.11 0.74 -0.75 4.76 4.84 1c4tA1 ASN 196 HB2 -0.01 0.13 0.01 -0.04 2.88 2.96 1c4tA1 ASN 196 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.70 1c4tA1 ASN 196 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.93 1c4tA1 ASN 196 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1c4tA1 SER 197 H -0.01 0.64 -0.03 -0.55 8.46 8.51 1c4tA1 SER 197 HA -0.01 0.10 0.75 -0.75 4.49 4.57 1c4tA1 SER 197 HB2 -0.01 -0.08 0.09 -0.04 3.95 3.91 1c4tA1 SER 197 HB3 -0.01 0.12 0.09 -0.04 3.93 4.09 1c4tA1 THR 198 H -0.02 0.28 -0.29 -0.55 8.28 7.70 1c4tA1 THR 198 HA -0.02 0.14 0.98 -0.75 4.39 4.74 1c4tA1 THR 198 HB -0.03 -0.16 0.00 -0.04 4.32 4.09 1c4tA1 THR 198 HG23 -0.02 0.04 -0.17 -0.04 1.22 1.02 1c4tA1 ALA 199 H -0.02 0.06 0.07 -0.55 8.40 7.96 1c4tA1 ALA 199 HA -0.03 0.21 0.66 -0.75 4.34 4.43 1c4tA1 ALA 199 HB3 0.01 -0.03 0.12 -0.04 1.41 1.47 1c4tA1 MET 200 H -0.06 0.46 -0.06 -0.55 8.47 8.27 1c4tA1 MET 200 HA -0.18 0.22 0.75 -0.75 4.52 4.55 1c4tA1 MET 200 HB2 -0.07 0.03 -0.02 -0.04 2.15 2.04 1c4tA1 MET 200 HB3 -0.08 0.02 0.10 -0.04 2.03 2.04 1c4tA1 MET 200 HG2 -0.13 0.01 -0.22 -0.04 2.63 2.25 1c4tA1 MET 200 HG3 -0.13 -0.03 -0.11 -0.04 2.56 2.26 1c4tA1 MET 200 HE3 -0.05 0.01 -0.10 -0.04 2.10 1.92 1c4tA1 LEU 201 H -0.50 0.49 0.45 -0.55 8.37 8.26 1c4tA1 LEU 201 HA -0.21 0.16 0.83 -0.75 4.35 4.37 1c4tA1 LEU 201 HB2 -0.94 -0.02 0.04 -0.04 1.64 0.69 1c4tA1 LEU 201 HB3 -0.29 -0.03 0.09 -0.04 1.64 1.37 1c4tA1 LEU 201 HG -0.23 0.03 -0.43 -0.04 1.64 0.98 1c4tA1 LEU 201 HD13 -0.25 -0.02 -0.03 -0.04 0.93 0.60 1c4tA1 LEU 201 HD23 -0.10 0.06 0.02 -0.04 0.89 0.83 1c4tA1 THR 202 H -0.18 0.20 0.18 -0.55 8.28 7.94 1c4tA1 THR 202 HA -0.19 0.35 1.19 -0.75 4.39 4.98 1c4tA1 THR 202 HB -0.27 -0.04 0.05 -0.04 4.32 4.01 1c4tA1 THR 202 HG23 -0.89 -0.01 -0.24 -0.04 1.22 0.04 1c4tA1 THR 203 H -0.15 0.67 0.34 -0.55 8.28 8.59 1c4tA1 THR 203 HA -0.13 0.12 0.90 -0.75 4.39 4.54 1c4tA1 THR 203 HB 0.06 -0.02 -0.03 -0.04 4.32 4.29 1c4tA1 THR 203 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 1c4tA1 PHE 204 H 0.11 0.14 0.18 -0.55 8.34 8.22 1c4tA1 PHE 204 HA 0.03 0.32 1.14 -0.75 4.62 5.36 1c4tA1 PHE 204 HB2 -0.04 -0.05 0.03 -0.04 3.15 3.05 1c4tA1 PHE 204 HB3 -0.06 0.06 0.16 -0.04 3.06 3.18 1c4tA1 PHE 204 HD2 -0.06 0.03 -0.01 -0.04 7.28 7.20 1c4tA1 PHE 204 HE2 -0.05 0.11 -0.11 -0.04 7.38 7.30 1c4tA1 PHE 204 HZ -0.05 -0.02 -0.17 -0.04 7.32 7.05 1c4tA1 ASN 205 H 0.24 0.61 0.43 -0.55 8.53 9.26 1c4tA1 ASN 205 HA 0.13 0.07 0.45 -0.75 4.76 4.66 1c4tA1 ASN 205 HB2 0.07 0.04 -0.38 -0.04 2.88 2.57 1c4tA1 ASN 205 HB3 0.07 -0.01 -0.06 -0.04 2.79 2.74 1c4tA1 ASN 205 HD21 0.03 -0.03 0.06 -0.04 7.03 7.05 1c4tA1 ASN 205 HD22 0.04 0.06 0.05 -0.04 7.74 7.85 1c4tA1 GLU 206 H 0.06 0.26 0.23 -0.55 8.60 8.60 1c4tA1 GLU 206 HA -0.02 0.35 1.06 -0.75 4.29 4.93 1c4tA1 GLU 206 HB2 -0.21 0.01 0.03 -0.04 2.09 1.87 1c4tA1 GLU 206 HB3 -0.08 0.02 -0.08 -0.04 1.99 1.80 1c4tA1 GLU 206 HG2 0.03 -0.07 0.09 -0.04 2.34 2.34 1c4tA1 GLU 206 HG3 -0.04 -0.00 -0.10 -0.04 2.34 2.16 1c4tA1 VAL 207 H -0.08 0.61 0.38 -0.55 8.24 8.60 1c4tA1 VAL 207 HA -0.04 0.18 0.93 -0.75 4.13 4.44 1c4tA1 VAL 207 HB -0.02 0.02 -0.10 -0.04 2.12 1.98 1c4tA1 VAL 207 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 1c4tA1 VAL 207 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1c4tA1 ASN 208 H -0.04 0.22 0.12 -0.55 8.53 8.28 1c4tA1 ASN 208 HA -0.07 0.15 0.73 -0.75 4.76 4.82 1c4tA1 ASN 208 HB2 -0.05 0.04 0.05 -0.04 2.88 2.88 1c4tA1 ASN 208 HB3 -0.04 0.05 0.23 -0.04 2.79 2.99 1c4tA1 ASN 208 HD21 -0.03 -0.00 0.01 -0.04 7.03 6.97 1c4tA1 ASN 208 HD22 -0.03 0.05 0.05 -0.04 7.74 7.77 1c4tA1 MET 209 H -0.08 0.75 0.28 -0.55 8.47 8.88 1c4tA1 MET 209 HA -0.07 0.07 0.35 -0.75 4.52 4.12 1c4tA1 MET 209 HB2 -0.10 0.16 0.10 -0.04 2.15 2.27 1c4tA1 MET 209 HB3 -0.13 -0.11 0.12 -0.04 2.03 1.86 1c4tA1 MET 209 HG2 -0.11 0.13 -0.05 -0.04 2.63 2.55 1c4tA1 MET 209 HG3 -0.23 -0.03 -0.06 -0.04 2.56 2.21 1c4tA1 MET 209 HE3 -0.20 -0.03 -0.03 -0.04 2.10 1.80 1c4tA1 LYS 210 H -0.04 0.07 -0.45 -0.55 8.42 7.44 1c4tA1 LYS 210 HA -0.02 0.03 0.33 -0.75 4.32 3.90 1c4tA1 LYS 210 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.88 1c4tA1 LYS 210 HB3 -0.03 0.07 0.08 -0.04 1.79 1.87 1c4tA1 LYS 210 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 1c4tA1 LYS 210 HG3 -0.02 -0.01 -0.20 -0.04 1.46 1.19 1c4tA1 LYS 210 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1c4tA1 LYS 210 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 1c4tA1 LYS 210 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1c4tA1 LYS 210 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1c4tA1 PRO 211 HA -0.05 0.03 0.45 -0.51 4.44 4.35 1c4tA1 PRO 211 HB2 -0.08 0.08 0.11 -0.04 2.28 2.34 1c4tA1 PRO 211 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 1c4tA1 PRO 211 HG2 -0.04 0.22 0.18 -0.04 2.03 2.35 1c4tA1 PRO 211 HG3 -0.04 -0.02 0.11 -0.04 2.03 2.04 1c4tA1 PRO 211 HD2 -0.05 0.45 0.08 -0.04 3.68 4.12 1c4tA1 PRO 211 HD3 -0.04 -0.01 0.12 -0.04 3.65 3.67 1c4tA1 ILE 212 H -0.12 0.30 -0.08 -0.55 8.25 7.80 1c4tA1 ILE 212 HA -0.38 -0.02 0.44 -0.75 4.18 3.47 1c4tA1 ILE 212 HB -0.13 0.08 0.14 -0.04 1.89 1.94 1c4tA1 ILE 212 HG12 -0.95 -0.09 0.09 -0.04 1.49 0.50 1c4tA1 ILE 212 HG13 -0.28 0.26 0.15 -0.04 1.21 1.29 1c4tA1 ILE 212 HG23 -0.35 -0.02 -0.15 -0.04 0.93 0.37 1c4tA1 ILE 212 HD13 -0.24 -0.02 0.02 -0.04 0.88 0.61 1c4tA1 MET 213 H -0.01 0.60 -0.18 -0.55 8.47 8.34 1c4tA1 MET 213 HA 0.03 -0.04 0.30 -0.75 4.52 4.06 1c4tA1 MET 213 HB2 0.02 0.17 0.13 -0.04 2.15 2.44 1c4tA1 MET 213 HB3 0.05 -0.05 0.02 -0.04 2.03 2.01 1c4tA1 MET 213 HG2 0.33 -0.06 0.01 -0.04 2.63 2.86 1c4tA1 MET 213 HG3 0.24 0.03 0.04 -0.04 2.56 2.83 1c4tA1 MET 213 HE3 0.05 -0.00 -0.03 -0.04 2.10 2.08 1c4tA1 ASP 214 H -0.05 0.42 -0.36 -0.55 8.40 7.87 1c4tA1 ASP 214 HA -0.01 0.04 0.55 -0.75 4.63 4.46 1c4tA1 ASP 214 HB2 -0.04 0.16 0.25 -0.04 2.71 3.03 1c4tA1 ASP 214 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.61 1c4tA1 LEU 215 H -0.09 0.56 0.09 -0.55 8.37 8.39 1c4tA1 LEU 215 HA -0.08 -0.01 0.41 -0.75 4.35 3.92 1c4tA1 LEU 215 HB2 -0.16 0.17 0.28 -0.04 1.64 1.88 1c4tA1 LEU 215 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.51 1c4tA1 LEU 215 HG -0.12 0.04 0.04 -0.04 1.64 1.56 1c4tA1 LEU 215 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1c4tA1 LEU 215 HD23 -0.31 -0.01 0.03 -0.04 0.89 0.56 1c4tA1 ARG 216 H -0.09 0.70 -0.07 -0.55 8.46 8.44 1c4tA1 ARG 216 HA -0.04 -0.06 0.23 -0.75 4.34 3.72 1c4tA1 ARG 216 HB2 -0.17 0.04 0.01 -0.04 1.90 1.74 1c4tA1 ARG 216 HB3 -0.12 0.12 0.00 -0.04 1.80 1.76 1c4tA1 ARG 216 HG2 -0.18 -0.01 -0.06 -0.04 1.67 1.38 1c4tA1 ARG 216 HG3 -0.16 -0.02 0.02 -0.04 1.67 1.46 1c4tA1 ARG 216 HD2 -0.39 -0.02 -0.29 -0.04 3.22 2.48 1c4tA1 ARG 216 HD3 -0.64 -0.03 -0.15 -0.04 3.22 2.35 1c4tA1 LYS 217 H -0.02 0.29 -0.62 -0.55 8.42 7.53 1c4tA1 LYS 217 HA 0.00 -0.00 0.50 -0.75 4.32 4.06 1c4tA1 GLN 218 H 0.06 0.56 0.14 -0.55 8.47 8.68 1c4tA1 GLN 218 HA 0.07 0.09 0.60 -0.75 4.36 4.37 1c4tA1 GLN 218 HB2 0.13 -0.04 0.08 -0.04 2.15 2.27 1c4tA1 GLN 218 HB3 0.08 -0.00 0.13 -0.04 2.02 2.18 1c4tA1 GLN 218 HG2 0.10 0.10 0.12 -0.04 2.40 2.68 1c4tA1 GLN 218 HG3 0.42 -0.06 0.15 -0.04 2.39 2.86 1c4tA1 GLN 218 HE21 0.11 -0.02 -0.00 -0.04 6.97 7.02 1c4tA1 GLN 218 HE22 0.07 0.02 -0.02 -0.04 7.69 7.72 1c4tA1 TYR 219 H 0.28 0.64 0.15 -0.55 8.29 8.81 1c4tA1 TYR 219 HA 0.05 0.10 0.62 -0.75 4.56 4.58 1c4tA1 TYR 219 HB2 0.04 0.12 0.05 -0.04 3.06 3.24 1c4tA1 TYR 219 HB3 0.09 -0.07 0.03 -0.04 2.98 3.00 1c4tA1 TYR 219 HD2 0.07 -0.04 -0.02 -0.04 7.15 7.11 1c4tA1 TYR 219 HE2 0.04 0.01 -0.01 -0.04 6.85 6.86 1c4tA1 GLY 220 H 0.10 0.39 -0.44 -0.55 8.43 7.93 1c4tA1 GLY 220 HA2 0.06 -0.06 0.31 -0.51 4.01 3.81 1c4tA1 GLY 220 HA3 0.03 0.30 0.37 -0.51 4.01 4.20 1c4tA1 GLU 221 H 0.05 0.29 -0.00 -0.55 8.60 8.39 1c4tA1 GLU 221 HA 0.06 0.05 0.42 -0.75 4.29 4.07 1c4tA1 GLU 221 HB2 0.03 0.06 0.12 -0.04 2.09 2.25 1c4tA1 GLU 221 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 1c4tA1 GLU 221 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 1c4tA1 GLU 221 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1c4tA1 ALA 222 H 0.06 0.17 -0.31 -0.55 8.40 7.77 1c4tA1 ALA 222 HA 0.01 0.02 0.42 -0.75 4.34 4.04 1c4tA1 ALA 222 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1c4tA1 PHE 223 H 0.26 0.65 0.00 -0.55 8.34 8.70 1c4tA1 PHE 223 HA 0.24 -0.05 0.26 -0.75 4.62 4.31 1c4tA1 PHE 223 HB2 0.10 0.00 0.09 -0.04 3.15 3.30 1c4tA1 PHE 223 HB3 0.05 0.16 0.17 -0.04 3.06 3.40 1c4tA1 PHE 223 HD2 -0.02 0.11 -0.23 -0.04 7.28 7.09 1c4tA1 PHE 223 HE2 -0.19 -0.03 -0.25 -0.04 7.38 6.86 1c4tA1 PHE 223 HZ -0.20 -0.13 -0.21 -0.04 7.32 6.74 1c4tA1 GLU 224 H 0.25 0.58 -0.26 -0.55 8.60 8.62 1c4tA1 GLU 224 HA 0.22 0.30 0.27 -0.75 4.29 4.32 1c4tA1 GLU 224 HB2 0.12 -0.10 0.04 -0.04 2.09 2.10 1c4tA1 GLU 224 HB3 0.09 0.17 0.21 -0.04 1.99 2.42 1c4tA1 GLU 224 HG2 0.04 0.02 -0.31 -0.04 2.34 2.05 1c4tA1 GLU 224 HG3 0.07 0.00 -0.24 -0.04 2.34 2.13 1c4tA1 LYS 225 H 0.04 0.54 0.01 -0.55 8.42 8.45 1c4tA1 LYS 225 HA -0.01 0.02 0.44 -0.75 4.32 4.02 1c4tA1 LYS 225 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 1c4tA1 LYS 225 HB3 -0.02 -0.00 0.22 -0.04 1.79 1.95 1c4tA1 LYS 225 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 1c4tA1 LYS 225 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 1c4tA1 LYS 225 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1c4tA1 LYS 225 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1c4tA1 LYS 225 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1c4tA1 LYS 225 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1c4tA1 ARG 226 H -0.06 0.57 0.08 -0.55 8.46 8.49 1c4tA1 ARG 226 HA -0.18 0.01 0.32 -0.75 4.34 3.74 1c4tA1 HIS 227 H -0.13 0.38 -0.58 -0.55 8.41 7.54 1c4tA1 HIS 227 HA -0.20 0.14 0.96 -0.75 4.63 4.78 1c4tA1 HIS 227 HB2 -0.97 0.29 0.06 -0.04 3.26 2.60 1c4tA1 HIS 227 HB3 -0.46 -0.19 0.16 -0.04 3.20 2.67 1c4tA1 HIS 227 HD2 -0.61 0.02 -0.06 -0.04 6.97 6.28 1c4tA1 HIS 227 HE1 -0.12 -0.03 0.00 -0.04 7.75 7.56 1c4tA1 GLY 228 H -0.05 0.43 0.05 -0.55 8.43 8.32 1c4tA1 GLY 228 HA2 -0.00 0.01 0.46 -0.51 4.01 3.97 1c4tA1 GLY 228 HA3 -0.01 -0.04 0.39 -0.51 4.01 3.84 1c4tA1 ILE 229 H 0.05 0.21 -0.74 -0.55 8.25 7.23 1c4tA1 ILE 229 HA 0.07 0.13 0.79 -0.75 4.18 4.43 1c4tA1 ILE 229 HB 0.07 0.03 -0.01 -0.04 1.89 1.94 1c4tA1 ILE 229 HG12 0.08 -0.10 -0.32 -0.04 1.49 1.11 1c4tA1 ILE 229 HG13 0.10 0.12 -0.07 -0.04 1.21 1.31 1c4tA1 ILE 229 HG23 0.26 0.02 -0.15 -0.04 0.93 1.03 1c4tA1 ILE 229 HD13 0.04 0.01 0.04 -0.04 0.88 0.93 1c4tA1 ARG 230 H 0.08 0.13 0.08 -0.55 8.46 8.19 1c4tA1 ARG 230 HA 0.14 0.17 0.73 -0.75 4.34 4.62 1c4tA1 ARG 230 HB2 0.03 0.04 0.01 -0.04 1.90 1.95 1c4tA1 ARG 230 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 1c4tA1 LEU 231 H -0.08 0.19 0.08 -0.55 8.37 8.02 1c4tA1 LEU 231 HA -0.51 0.01 0.46 -0.75 4.35 3.54 1c4tA1 LEU 231 HB2 -1.15 0.03 0.03 -0.04 1.64 0.51 1c4tA1 LEU 231 HB3 -0.30 0.01 0.16 -0.04 1.64 1.47 1c4tA1 LEU 231 HG -0.21 0.08 -0.21 -0.04 1.64 1.26 1c4tA1 LEU 231 HD13 -0.94 -0.02 -0.05 -0.04 0.93 -0.13 1c4tA1 LEU 231 HD23 -0.18 -0.00 -0.13 -0.04 0.89 0.54 1c4tA1 GLY 232 H -0.22 0.08 0.13 -0.55 8.43 7.87 1c4tA1 GLY 232 HA2 -0.35 0.28 0.81 -0.51 4.01 4.25 1c4tA1 GLY 232 HA3 -0.17 -0.01 0.30 -0.51 4.01 3.62 1c4tA1 PHE 233 H -0.12 0.16 0.13 -0.55 8.34 7.96 1c4tA1 PHE 233 HA -0.04 0.20 0.65 -0.75 4.62 4.67 1c4tA1 PHE 233 HB2 -0.17 -0.02 0.10 -0.04 3.15 3.02 1c4tA1 PHE 233 HB3 -0.56 0.03 -0.02 -0.04 3.06 2.47 1c4tA1 PHE 233 HD2 -0.10 -0.02 -0.01 -0.04 7.28 7.11 1c4tA1 PHE 233 HE2 -0.06 0.03 -0.06 -0.04 7.38 7.25 1c4tA1 PHE 233 HZ -0.03 0.05 -0.03 -0.04 7.32 7.26 1c4tA1 MET 234 H 0.01 0.13 0.05 -0.55 8.47 8.11 1c4tA1 MET 234 HA -0.03 0.05 0.29 -0.75 4.52 4.08 1c4tA1 MET 234 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 1c4tA1 MET 234 HB3 0.05 0.09 -0.10 -0.04 2.03 2.03 1c4tA1 MET 234 HG2 0.14 -0.05 0.05 -0.04 2.63 2.72 1c4tA1 MET 234 HG3 0.08 0.11 -0.00 -0.04 2.56 2.71 1c4tA1 MET 234 HE3 0.12 0.03 -0.05 -0.04 2.10 2.16 1c4tA1 SER 235 H -0.11 0.08 -0.52 -0.55 8.46 7.37 1c4tA1 SER 235 HA -0.07 0.09 0.35 -0.75 4.49 4.10 1c4tA1 SER 235 HB2 -0.26 0.03 -0.01 -0.04 3.95 3.67 1c4tA1 SER 235 HB3 -0.16 0.01 -0.02 -0.04 3.93 3.72 1c4tA1 PHE 236 H -0.04 0.36 -0.11 -0.55 8.34 8.00 1c4tA1 PHE 236 HA -0.06 0.05 0.34 -0.75 4.62 4.19 1c4tA1 PHE 236 HB2 -0.22 0.13 0.16 -0.04 3.15 3.17 1c4tA1 PHE 236 HB3 -0.05 0.01 -0.01 -0.04 3.06 2.98 1c4tA1 PHE 236 HD2 -0.12 0.06 0.13 -0.04 7.28 7.30 1c4tA1 PHE 236 HE2 -0.17 0.03 -0.02 -0.04 7.38 7.17 1c4tA1 PHE 236 HZ -0.17 -0.02 -0.04 -0.04 7.32 7.05 1c4tA1 TYR 237 H -0.16 0.28 -0.28 -0.55 8.29 7.58 1c4tA1 TYR 237 HA 0.08 0.05 0.29 -0.75 4.56 4.23 1c4tA1 TYR 237 HB2 0.08 0.09 0.06 -0.04 3.06 3.25 1c4tA1 TYR 237 HB3 0.08 0.00 -0.08 -0.04 2.98 2.94 1c4tA1 TYR 237 HD2 0.07 0.02 -0.12 -0.04 7.15 7.08 1c4tA1 TYR 237 HE2 0.00 0.00 -0.11 -0.04 6.85 6.71 1c4tA1 VAL 238 H 0.14 0.60 -0.09 -0.55 8.24 8.33 1c4tA1 VAL 238 HA 0.12 -0.01 0.28 -0.75 4.13 3.77 1c4tA1 VAL 238 HB 0.03 0.08 0.11 -0.04 2.12 2.30 1c4tA1 VAL 238 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 1c4tA1 VAL 238 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 1c4tA1 LYS 239 H 0.02 0.59 -0.25 -0.55 8.42 8.22 1c4tA1 LYS 239 HA -0.01 0.04 0.32 -0.75 4.32 3.92 1c4tA1 LYS 239 HB2 -0.03 0.06 0.12 -0.04 1.87 1.97 1c4tA1 LYS 239 HB3 -0.01 0.01 -0.08 -0.04 1.79 1.67 1c4tA1 LYS 239 HG2 -0.07 -0.02 -0.05 -0.04 1.46 1.29 1c4tA1 LYS 239 HG3 -0.09 -0.06 -0.08 -0.04 1.46 1.19 1c4tA1 LYS 239 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.65 1c4tA1 LYS 239 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.57 1c4tA1 LYS 239 HE2 -0.02 -0.07 -0.08 -0.04 2.99 2.79 1c4tA1 LYS 239 HE3 -0.03 -0.13 -0.00 -0.04 2.99 2.79 1c4tA1 ALA 240 H 0.07 0.62 -0.14 -0.55 8.40 8.40 1c4tA1 ALA 240 HA -0.03 0.03 0.34 -0.75 4.34 3.93 1c4tA1 ALA 240 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 1c4tA1 VAL 241 H 0.02 0.73 -0.16 -0.55 8.24 8.28 1c4tA1 VAL 241 HA -0.20 -0.02 0.29 -0.75 4.13 3.45 1c4tA1 VAL 241 HB 0.06 0.12 0.06 -0.04 2.12 2.32 1c4tA1 VAL 241 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 1c4tA1 VAL 241 HG23 0.17 0.05 -0.08 -0.04 0.95 1.05 1c4tA1 VAL 242 H -0.07 0.62 -0.22 -0.55 8.24 8.03 1c4tA1 VAL 242 HA -0.30 -0.04 0.32 -0.75 4.13 3.36 1c4tA1 VAL 242 HB -0.08 0.22 0.12 -0.04 2.12 2.33 1c4tA1 VAL 242 HG13 -0.23 -0.02 -0.17 -0.04 0.97 0.52 1c4tA1 VAL 242 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 1c4tA1 GLU 243 H -0.12 0.54 -0.17 -0.55 8.60 8.31 1c4tA1 GLU 243 HA -0.13 0.00 0.31 -0.75 4.29 3.72 1c4tA1 GLU 243 HB2 -0.07 0.13 0.15 -0.04 2.09 2.26 1c4tA1 GLU 243 HB3 -0.10 0.03 0.04 -0.04 1.99 1.92 1c4tA1 GLU 243 HG2 -0.04 0.03 0.01 -0.04 2.34 2.29 1c4tA1 GLU 243 HG3 -0.06 -0.05 -0.02 -0.04 2.34 2.17 1c4tA1 ALA 244 H -0.23 0.61 -0.18 -0.55 8.40 8.05 1c4tA1 ALA 244 HA -0.13 -0.01 0.35 -0.75 4.34 3.79 1c4tA1 ALA 244 HB3 -0.86 0.00 0.05 -0.04 1.41 0.56 1c4tA1 LEU 245 H -0.22 0.63 -0.22 -0.55 8.37 8.01 1c4tA1 LEU 245 HA 0.12 -0.02 0.31 -0.75 4.35 4.01 1c4tA1 LEU 245 HB2 -0.35 0.17 0.17 -0.04 1.64 1.59 1c4tA1 LEU 245 HB3 -0.36 -0.02 -0.11 -0.04 1.64 1.11 1c4tA1 LEU 245 HG -0.05 -0.02 -0.07 -0.04 1.64 1.46 1c4tA1 LEU 245 HD13 -0.08 -0.00 -0.16 -0.04 0.93 0.64 1c4tA1 LEU 245 HD23 -0.25 0.01 -0.17 -0.04 0.89 0.44 1c4tA1 LYS 246 H -0.26 0.55 -0.24 -0.55 8.42 7.92 1c4tA1 LYS 246 HA 0.03 0.00 0.30 -0.75 4.32 3.90 1c4tA1 LYS 246 HB2 -0.11 0.21 0.10 -0.04 1.87 2.03 1c4tA1 LYS 246 HB3 0.00 -0.07 0.05 -0.04 1.79 1.73 1c4tA1 LYS 246 HG2 0.05 -0.05 -0.02 -0.04 1.46 1.40 1c4tA1 LYS 246 HG3 -0.56 0.16 -0.01 -0.04 1.46 1.01 1c4tA1 LYS 246 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.71 1c4tA1 LYS 246 HD3 0.23 -0.06 -0.04 -0.04 1.68 1.77 1c4tA1 LYS 246 HE2 -0.12 -0.02 -0.19 -0.04 2.99 2.62 1c4tA1 LYS 246 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 1c4tA1 ARG 247 H -0.02 0.33 -0.59 -0.55 8.46 7.63 1c4tA1 ARG 247 HA -0.14 0.12 0.84 -0.75 4.34 4.41 1c4tA1 ARG 247 HB2 -0.10 0.06 0.05 -0.04 1.90 1.87 1c4tA1 ARG 247 HB3 -0.33 -0.10 0.09 -0.04 1.80 1.42 1c4tA1 ARG 247 HG2 -0.08 -0.02 -0.12 -0.04 1.67 1.40 1c4tA1 ARG 247 HG3 -0.07 0.35 -0.02 -0.04 1.67 1.90 1c4tA1 ARG 247 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1c4tA1 ARG 247 HD3 -0.07 -0.06 -0.03 -0.04 3.22 3.03 1c4tA1 TYR 248 H 0.16 0.39 -0.17 -0.55 8.29 8.11 1c4tA1 TYR 248 HA 0.06 0.15 0.92 -0.75 4.56 4.93 1c4tA1 TYR 248 HB2 0.24 0.08 0.16 -0.04 3.06 3.50 1c4tA1 TYR 248 HB3 0.08 -0.19 0.13 -0.04 2.98 2.96 1c4tA1 TYR 248 HD2 0.04 0.10 0.01 -0.04 7.15 7.25 1c4tA1 TYR 248 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1c4tA1 PRO 249 HA 0.16 0.14 0.36 -0.51 4.44 4.60 1c4tA1 PRO 249 HB2 0.31 -0.01 -0.04 -0.04 2.28 2.49 1c4tA1 PRO 249 HB3 0.16 0.10 0.06 -0.04 2.02 2.31 1c4tA1 PRO 249 HG2 0.15 -0.07 0.03 -0.04 2.03 2.09 1c4tA1 PRO 249 HG3 0.08 0.07 0.01 -0.04 2.03 2.15 1c4tA1 PRO 249 HD2 0.02 0.20 -0.02 -0.04 3.68 3.83 1c4tA1 PRO 249 HD3 0.04 0.26 -0.25 -0.04 3.65 3.66 1c4tA1 GLU 250 H 0.14 0.11 -0.35 -0.55 8.60 7.96 1c4tA1 GLU 250 HA -0.10 0.08 0.36 -0.75 4.29 3.88 1c4tA1 GLU 250 HB2 0.06 -0.04 -0.04 -0.04 2.09 2.03 1c4tA1 GLU 250 HB3 0.01 0.09 -0.05 -0.04 1.99 2.01 1c4tA1 GLU 250 HG2 0.10 0.05 0.02 -0.04 2.34 2.46 1c4tA1 GLU 250 HG3 0.17 0.01 -0.00 -0.04 2.34 2.48 1c4tA1 VAL 251 H 0.07 0.34 -0.15 -0.55 8.24 7.95 1c4tA1 VAL 251 HA -0.06 -0.01 0.33 -0.75 4.13 3.64 1c4tA1 VAL 251 HB -0.05 0.21 0.08 -0.04 2.12 2.32 1c4tA1 VAL 251 HG13 -0.70 -0.02 -0.04 -0.04 0.97 0.16 1c4tA1 VAL 251 HG23 -0.18 -0.04 -0.02 -0.04 0.95 0.67 1c4tA1 ASN 252 H 0.06 0.19 -0.39 -0.55 8.53 7.84 1c4tA1 ASN 252 HA 0.09 0.10 0.68 -0.75 4.76 4.87 1c4tA1 ASN 252 HB2 0.11 -0.05 0.02 -0.04 2.88 2.93 1c4tA1 ASN 252 HB3 0.17 0.06 0.08 -0.04 2.79 3.06 1c4tA1 ASN 252 HD21 0.13 0.16 0.05 -0.04 7.03 7.33 1c4tA1 ASN 252 HD22 0.24 0.12 0.06 -0.04 7.74 8.12 1c4tA1 ALA 253 H -0.03 0.17 -0.45 -0.55 8.40 7.55 1c4tA1 ALA 253 HA -0.15 0.07 0.71 -0.75 4.34 4.22 1c4tA1 ALA 253 HB3 -0.48 -0.01 0.06 -0.04 1.41 0.93 1c4tA1 SER 254 H -0.21 0.31 0.25 -0.55 8.46 8.26 1c4tA1 SER 254 HA -0.01 0.13 0.60 -0.75 4.49 4.46 1c4tA1 SER 254 HB2 0.02 -0.09 0.04 -0.04 3.95 3.89 1c4tA1 SER 254 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 1c4tA1 ILE 255 H -0.01 0.31 0.13 -0.55 8.25 8.13 1c4tA1 ILE 255 HA -0.04 0.22 1.21 -0.75 4.18 4.82 1c4tA1 ILE 255 HB -0.01 0.02 0.14 -0.04 1.89 1.99 1c4tA1 ILE 255 HG12 -0.04 0.03 -0.15 -0.04 1.49 1.29 1c4tA1 ILE 255 HG13 -0.04 -0.04 -0.17 -0.04 1.21 0.93 1c4tA1 ILE 255 HG23 -0.01 -0.01 -0.25 -0.04 0.93 0.61 1c4tA1 ILE 255 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.62 1c4tA1 ASP 256 H -0.01 0.62 0.28 -0.55 8.40 8.74 1c4tA1 ASP 256 HA 0.01 0.17 0.90 -0.75 4.63 4.95 1c4tA1 ASP 256 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 1c4tA1 ASP 256 HB3 0.01 -0.06 0.19 -0.04 2.70 2.79 1c4tA1 GLY 257 H 0.00 0.25 0.08 -0.55 8.43 8.22 1c4tA1 GLY 257 HA2 -0.00 0.08 0.38 -0.51 4.01 3.96 1c4tA1 GLY 257 HA3 0.00 0.02 0.20 -0.51 4.01 3.72 1c4tA1 ASP 258 H 0.00 0.36 0.72 -0.55 8.40 8.94 1c4tA1 ASP 258 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1c4tA1 ASP 258 HB2 0.00 -0.03 -0.38 -0.04 2.71 2.27 1c4tA1 ASP 258 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 1c4tA1 ASP 259 H 0.00 0.35 0.45 -0.55 8.40 8.65 1c4tA1 VAL 260 H 0.05 0.22 0.16 -0.55 8.24 8.12 1c4tA1 VAL 260 HA -0.06 0.29 1.18 -0.75 4.13 4.78 1c4tA1 VAL 260 HB 0.09 -0.04 0.18 -0.04 2.12 2.31 1c4tA1 VAL 260 HG13 -0.45 0.00 -0.15 -0.04 0.97 0.33 1c4tA1 VAL 260 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.75 1c4tA1 VAL 261 H -0.09 0.51 0.26 -0.55 8.24 8.37 1c4tA1 VAL 261 HA 0.02 0.06 0.81 -0.75 4.13 4.26 1c4tA1 VAL 261 HB -0.15 0.02 0.13 -0.04 2.12 2.08 1c4tA1 VAL 261 HG13 -0.07 0.04 -0.04 -0.04 0.97 0.86 1c4tA1 VAL 261 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.86 1c4tA1 TYR 262 H 0.26 0.12 0.22 -0.55 8.29 8.34 1c4tA1 TYR 262 HA -0.14 0.15 0.63 -0.75 4.56 4.44 1c4tA1 TYR 262 HB2 -0.04 -0.04 0.06 -0.04 3.06 2.99 1c4tA1 TYR 262 HB3 -0.02 0.05 0.02 -0.04 2.98 2.98 1c4tA1 TYR 262 HD2 -0.01 0.04 0.00 -0.04 7.15 7.13 1c4tA1 TYR 262 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1c4tA1 HIS 263 H 0.08 0.27 0.10 -0.55 8.41 8.32 1c4tA1 HIS 263 HA 0.04 0.11 1.02 -0.75 4.63 5.04 1c4tA1 HIS 263 HB2 -0.18 0.16 0.17 -0.04 3.26 3.37 1c4tA1 HIS 263 HB3 -0.76 -0.15 0.11 -0.04 3.20 2.35 1c4tA1 HIS 263 HD2 0.11 -0.10 -0.01 -0.04 6.97 6.93 1c4tA1 HIS 263 HE1 -0.02 0.04 -0.12 -0.04 7.75 7.61 1c4tA1 ASN 264 H 0.25 0.13 0.15 -0.55 8.53 8.52 1c4tA1 ASN 264 HA -0.02 0.19 0.66 -0.75 4.76 4.84 1c4tA1 TYR 265 H -0.02 0.04 -0.08 -0.55 8.29 7.68 1c4tA1 TYR 265 HA -0.43 0.21 0.86 -0.75 4.56 4.46 1c4tA1 TYR 265 HB2 -0.08 -0.08 -0.01 -0.04 3.06 2.84 1c4tA1 TYR 265 HB3 -0.09 0.05 -0.02 -0.04 2.98 2.87 1c4tA1 TYR 265 HD2 -0.01 -0.12 -0.02 -0.04 7.15 6.95 1c4tA1 TYR 265 HE2 0.06 0.02 0.02 -0.04 6.85 6.91 1c4tA1 PHE 266 H -0.05 0.11 0.07 -0.55 8.34 7.92 1c4tA1 PHE 266 HA -0.04 0.31 0.97 -0.75 4.62 5.10 1c4tA1 PHE 266 HB2 0.05 -0.20 0.15 -0.04 3.15 3.10 1c4tA1 PHE 266 HB3 0.03 0.05 -0.01 -0.04 3.06 3.09 1c4tA1 PHE 266 HD2 0.01 -0.00 -0.10 -0.04 7.28 7.14 1c4tA1 PHE 266 HE2 0.03 0.06 -0.14 -0.04 7.38 7.29 1c4tA1 PHE 266 HZ 0.03 0.04 -0.10 -0.04 7.32 7.25 1c4tA1 ASP 267 H 0.04 0.34 0.07 -0.55 8.40 8.30 1c4tA1 ASP 267 HA 0.13 0.24 1.05 -0.75 4.63 5.30 1c4tA1 ASP 267 HB2 0.07 -0.01 0.15 -0.04 2.71 2.88 1c4tA1 ASP 267 HB3 0.09 0.09 -0.03 -0.04 2.70 2.81 1c4tA1 VAL 268 H 0.10 0.61 0.25 -0.55 8.24 8.65 1c4tA1 VAL 268 HA 0.14 0.11 1.16 -0.75 4.13 4.78 1c4tA1 VAL 268 HB 0.12 -0.03 0.07 -0.04 2.12 2.24 1c4tA1 VAL 268 HG13 0.22 0.03 -0.28 -0.04 0.97 0.90 1c4tA1 VAL 268 HG23 0.14 0.00 -0.28 -0.04 0.95 0.77 1c4tA1 SER 269 H 0.07 0.56 0.34 -0.55 8.46 8.87 1c4tA1 SER 269 HA 0.04 0.14 0.40 -0.75 4.49 4.32 1c4tA1 SER 269 HB2 -0.01 -0.02 0.22 -0.04 3.95 4.11 1c4tA1 SER 269 HB3 0.01 -0.02 -0.08 -0.04 3.93 3.80 1c4tA1 MET 270 H 0.03 0.83 0.15 -0.55 8.47 8.93 1c4tA1 MET 270 HA 0.03 0.10 1.07 -0.75 4.52 4.96 1c4tA1 MET 270 HB2 0.06 -0.02 -0.06 -0.04 2.15 2.09 1c4tA1 MET 270 HB3 0.04 0.03 0.15 -0.04 2.03 2.21 1c4tA1 MET 270 HG2 0.04 0.11 -0.17 -0.04 2.63 2.57 1c4tA1 MET 270 HG3 0.06 -0.05 0.02 -0.04 2.56 2.55 1c4tA1 MET 270 HE3 0.04 0.00 -0.03 -0.04 2.10 2.07 1c4tA1 ALA 271 H 0.00 0.28 0.16 -0.55 8.40 8.29 1c4tA1 ALA 271 HA 0.02 0.32 0.56 -0.75 4.34 4.48 1c4tA1 ALA 271 HB3 0.01 -0.05 0.09 -0.04 1.41 1.41 1c4tA1 VAL 272 H 0.03 0.71 0.54 -0.55 8.24 8.98 1c4tA1 VAL 272 HA 0.04 0.06 0.84 -0.75 4.13 4.31 1c4tA1 VAL 272 HB 0.03 0.09 -0.04 -0.04 2.12 2.17 1c4tA1 VAL 272 HG13 0.03 0.03 -0.08 -0.04 0.97 0.90 1c4tA1 VAL 272 HG23 0.03 -0.01 0.07 -0.04 0.95 1.01 1c4tA1 SER 273 H 0.07 0.13 0.15 -0.55 8.46 8.26 1c4tA1 SER 273 HA 0.07 0.13 1.02 -0.75 4.49 4.96 1c4tA1 SER 273 HB2 0.12 0.08 -0.12 -0.04 3.95 3.99 1c4tA1 SER 273 HB3 0.19 -0.03 -0.03 -0.04 3.93 4.01 1c4tA1 THR 274 H 0.04 0.70 0.29 -0.55 8.28 8.76 1c4tA1 THR 274 HA 0.03 0.21 0.76 -0.75 4.39 4.64 1c4tA1 PRO 275 HA 0.01 0.06 0.46 -0.51 4.44 4.46 1c4tA1 PRO 275 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1c4tA1 PRO 275 HB3 0.01 0.01 0.14 -0.04 2.02 2.13 1c4tA1 PRO 275 HG2 0.01 0.09 0.13 -0.04 2.03 2.23 1c4tA1 PRO 275 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 1c4tA1 PRO 275 HD2 0.02 0.17 0.26 -0.04 3.68 4.08 1c4tA1 PRO 275 HD3 0.02 0.17 0.26 -0.04 3.65 4.06 1c4tA1 ARG 276 H 0.01 0.10 -0.52 -0.55 8.46 7.50 1c4tA1 ARG 276 HA 0.00 0.15 0.75 -0.75 4.34 4.49 1c4tA1 GLY 277 H 0.01 0.48 -0.26 -0.55 8.43 8.10 1c4tA1 GLY 277 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.76 1c4tA1 GLY 277 HA3 -0.00 0.18 0.85 -0.51 4.01 4.54 1c4tA1 LEU 278 H 0.01 0.07 0.16 -0.55 8.37 8.06 1c4tA1 LEU 278 HA 0.04 0.11 0.74 -0.75 4.35 4.49 1c4tA1 LEU 278 HB2 0.02 -0.05 0.11 -0.04 1.64 1.68 1c4tA1 LEU 278 HB3 0.03 0.04 -0.10 -0.04 1.64 1.57 1c4tA1 LEU 278 HG 0.08 0.05 -0.29 -0.04 1.64 1.44 1c4tA1 LEU 278 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 1c4tA1 LEU 278 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 1c4tA1 VAL 279 H 0.03 0.80 0.48 -0.55 8.24 8.99 1c4tA1 VAL 279 HA 0.01 0.15 0.80 -0.75 4.13 4.33 1c4tA1 VAL 279 HB 0.02 -0.03 -0.03 -0.04 2.12 2.03 1c4tA1 VAL 279 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 1c4tA1 VAL 279 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.91 1c4tA1 THR 280 H 0.01 0.17 0.02 -0.55 8.28 7.93 1c4tA1 THR 280 HA 0.01 0.21 0.77 -0.75 4.39 4.63 1c4tA1 THR 280 HB 0.01 0.08 0.13 -0.04 4.32 4.50 1c4tA1 THR 280 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 1c4tA1 PRO 281 HA 0.02 0.15 0.31 -0.51 4.44 4.41 1c4tA1 PRO 281 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 1c4tA1 PRO 281 HB3 0.03 -0.03 0.01 -0.04 2.02 1.98 1c4tA1 PRO 281 HG2 0.03 0.02 -0.03 -0.04 2.03 2.00 1c4tA1 PRO 281 HG3 0.02 -0.03 -0.09 -0.04 2.03 1.90 1c4tA1 PRO 281 HD2 0.02 0.63 0.24 -0.04 3.68 4.53 1c4tA1 PRO 281 HD3 0.02 -0.01 -0.79 -0.04 3.65 2.83 1c4tA1 VAL 282 H 0.03 0.73 0.31 -0.55 8.24 8.76 1c4tA1 VAL 282 HA 0.04 0.09 0.66 -0.75 4.13 4.17 1c4tA1 VAL 282 HB 0.04 0.03 -0.05 -0.04 2.12 2.10 1c4tA1 VAL 282 HG13 0.06 -0.08 -0.46 -0.04 0.97 0.45 1c4tA1 VAL 282 HG23 0.03 0.03 -0.47 -0.04 0.95 0.50 1c4tA1 LEU 283 H 0.06 0.59 0.13 -0.55 8.37 8.61 1c4tA1 LEU 283 HA 0.05 0.11 0.75 -0.75 4.35 4.50 1c4tA1 LEU 283 HB2 0.07 0.07 0.25 -0.04 1.64 1.99 1c4tA1 LEU 283 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 1c4tA1 LEU 283 HG 0.05 0.10 -0.09 -0.04 1.64 1.66 1c4tA1 LEU 283 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 1c4tA1 LEU 283 HD23 0.04 0.00 -0.08 -0.04 0.89 0.80 1c4tA1 ARG 284 H 0.05 0.22 0.06 -0.55 8.46 8.24 1c4tA1 ARG 284 HA 0.09 0.08 0.99 -0.75 4.34 4.75 1c4tA1 ARG 284 HB2 0.04 0.03 0.05 -0.04 1.90 1.98 1c4tA1 ARG 284 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.79 1c4tA1 ARG 284 HG2 0.07 -0.04 -0.13 -0.04 1.67 1.53 1c4tA1 ARG 284 HG3 0.05 0.08 -0.23 -0.04 1.67 1.53 1c4tA1 ARG 284 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 1c4tA1 ARG 284 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 1c4tA1 ASP 285 H 0.12 0.14 0.11 -0.55 8.40 8.22 1c4tA1 ASP 285 HA 0.12 -0.03 0.39 -0.75 4.63 4.35 1c4tA1 ASP 285 HB2 0.05 0.15 -0.08 -0.04 2.71 2.79 1c4tA1 ASP 285 HB3 0.06 -0.02 0.19 -0.04 2.70 2.89 1c4tA1 VAL 286 H 0.13 0.35 -0.17 -0.55 8.24 8.00 1c4tA1 VAL 286 HA 0.07 0.06 0.22 -0.75 4.13 3.72 1c4tA1 VAL 286 HB 0.06 0.03 -0.05 -0.04 2.12 2.12 1c4tA1 VAL 286 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.88 1c4tA1 VAL 286 HG23 0.12 0.04 -0.08 -0.04 0.95 0.99 1c4tA1 ASP 287 H 0.20 0.00 -0.57 -0.55 8.40 7.48 1c4tA1 ASP 287 HA 0.10 0.13 0.45 -0.75 4.63 4.56 1c4tA1 ASP 287 HB2 0.26 0.07 0.04 -0.04 2.71 3.03 1c4tA1 ASP 287 HB3 0.54 -0.02 0.03 -0.04 2.70 3.21 1c4tA1 THR 288 H 0.09 0.55 -0.10 -0.55 8.28 8.28 1c4tA1 THR 288 HA 0.05 0.17 0.74 -0.75 4.39 4.59 1c4tA1 THR 288 HB 0.03 -0.05 0.10 -0.04 4.32 4.36 1c4tA1 THR 288 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.17 1c4tA1 LEU 289 H 0.05 0.15 -0.26 -0.55 8.37 7.76 1c4tA1 LEU 289 HA 0.02 0.04 0.63 -0.75 4.35 4.29 1c4tA1 LEU 289 HB2 0.03 0.09 0.07 -0.04 1.64 1.80 1c4tA1 LEU 289 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.51 1c4tA1 LEU 289 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1c4tA1 LEU 289 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.71 1c4tA1 LEU 289 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 1c4tA1 GLY 290 H 0.01 0.02 0.16 -0.55 8.43 8.07 1c4tA1 GLY 290 HA2 -0.01 0.31 0.69 -0.51 4.01 4.49 1c4tA1 GLY 290 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 1c4tA1 MET 291 H -0.04 0.24 0.11 -0.55 8.47 8.23 1c4tA1 MET 291 HA -0.12 0.09 0.29 -0.75 4.52 4.02 1c4tA1 MET 291 HB2 0.05 -0.04 0.15 -0.04 2.15 2.27 1c4tA1 MET 291 HB3 -0.17 0.01 -0.01 -0.04 2.03 1.81 1c4tA1 MET 291 HG2 -0.09 0.06 0.11 -0.04 2.63 2.67 1c4tA1 MET 291 HG3 -0.18 0.03 0.03 -0.04 2.56 2.39 1c4tA1 MET 291 HE3 -1.03 -0.03 -0.11 -0.04 2.10 0.89 1c4tA1 ALA 292 H 0.01 0.16 -0.07 -0.55 8.40 7.95 1c4tA1 ALA 292 HA 0.27 0.06 0.29 -0.75 4.34 4.21 1c4tA1 ALA 292 HB3 -0.15 0.05 0.07 -0.04 1.41 1.34 1c4tA1 ASP 293 H 0.01 0.09 -0.31 -0.55 8.40 7.65 1c4tA1 ASP 293 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1c4tA1 ASP 293 HB2 0.01 0.09 0.15 -0.04 2.71 2.92 1c4tA1 ASP 293 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 1c4tA1 ILE 294 H 0.00 0.59 -0.16 -0.55 8.25 8.13 1c4tA1 ILE 294 HA 0.02 0.02 0.40 -0.75 4.18 3.86 1c4tA1 ILE 294 HB -0.04 0.10 0.09 -0.04 1.89 2.00 1c4tA1 ILE 294 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.37 1c4tA1 ILE 294 HG13 -0.00 0.04 -0.12 -0.04 1.21 1.09 1c4tA1 ILE 294 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1c4tA1 ILE 294 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.65 1c4tA1 GLU 295 H 0.01 0.53 -0.14 -0.55 8.60 8.45 1c4tA1 GLU 295 HA -0.01 -0.07 0.34 -0.75 4.29 3.80 1c4tA1 GLU 295 HB2 0.09 0.11 0.11 -0.04 2.09 2.36 1c4tA1 GLU 295 HB3 0.04 0.04 -0.02 -0.04 1.99 2.01 1c4tA1 GLU 295 HG2 -0.11 0.07 -0.04 -0.04 2.34 2.23 1c4tA1 GLU 295 HG3 -0.14 0.00 -0.11 -0.04 2.34 2.05 1c4tA1 LYS 296 H 0.04 0.57 -0.17 -0.55 8.42 8.30 1c4tA1 LYS 296 HA 0.03 0.04 0.49 -0.75 4.32 4.13 1c4tA1 LYS 296 HB2 0.03 0.06 0.19 -0.04 1.87 2.11 1c4tA1 LYS 296 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1c4tA1 LYS 296 HG2 0.04 -0.04 0.01 -0.04 1.46 1.42 1c4tA1 LYS 296 HG3 0.05 0.17 0.02 -0.04 1.46 1.65 1c4tA1 LYS 296 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.59 1c4tA1 LYS 296 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1c4tA1 LYS 296 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1c4tA1 LYS 296 HE3 0.03 0.07 0.04 -0.04 2.99 3.08 1c4tA1 LYS 297 H 0.02 0.70 0.07 -0.55 8.42 8.66 1c4tA1 LYS 297 HA 0.02 -0.01 0.38 -0.75 4.32 3.96 1c4tA1 LYS 297 HB2 0.03 0.10 0.17 -0.04 1.87 2.12 1c4tA1 LYS 297 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 1c4tA1 LYS 297 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 1c4tA1 LYS 297 HG3 0.02 0.03 0.09 -0.04 1.46 1.56 1c4tA1 LYS 297 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 1c4tA1 LYS 297 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 1c4tA1 LYS 297 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1c4tA1 LYS 297 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1c4tA1 ILE 298 H 0.02 0.61 -0.23 -0.55 8.25 8.10 1c4tA1 ILE 298 HA 0.03 0.04 0.36 -0.75 4.18 3.86 1c4tA1 ILE 298 HB 0.02 0.11 0.10 -0.04 1.89 2.07 1c4tA1 ILE 298 HG12 0.04 -0.00 -0.01 -0.04 1.49 1.47 1c4tA1 ILE 298 HG13 0.03 0.12 0.05 -0.04 1.21 1.36 1c4tA1 ILE 298 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 1c4tA1 ILE 298 HD13 0.02 -0.04 -0.19 -0.04 0.88 0.63 1c4tA1 LYS 299 H 0.02 0.40 -0.27 -0.55 8.42 8.01 1c4tA1 LYS 299 HA 0.02 -0.03 0.37 -0.75 4.32 3.93 1c4tA1 LYS 299 HB2 0.02 0.09 0.22 -0.04 1.87 2.15 1c4tA1 LYS 299 HB3 0.02 0.22 0.29 -0.04 1.79 2.28 1c4tA1 LYS 299 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 1c4tA1 LYS 299 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.32 1c4tA1 LYS 299 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1c4tA1 LYS 299 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1c4tA1 LYS 299 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1c4tA1 LYS 299 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1c4tA1 GLU 300 H 0.02 0.72 0.03 -0.55 8.60 8.83 1c4tA1 GLU 300 HA 0.02 -0.03 0.36 -0.75 4.29 3.89 1c4tA1 GLU 300 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 1c4tA1 GLU 300 HB3 0.02 0.14 0.20 -0.04 1.99 2.31 1c4tA1 GLU 300 HG2 0.02 -0.03 -0.09 -0.04 2.34 2.19 1c4tA1 GLU 300 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 1c4tA1 LEU 301 H 0.02 0.68 -0.15 -0.55 8.37 8.38 1c4tA1 LEU 301 HA 0.02 -0.06 0.33 -0.75 4.35 3.88 1c4tA1 LEU 301 HB2 0.03 0.14 0.11 -0.04 1.64 1.87 1c4tA1 LEU 301 HB3 0.03 -0.04 0.02 -0.04 1.64 1.60 1c4tA1 LEU 301 HG 0.03 0.24 0.08 -0.04 1.64 1.94 1c4tA1 LEU 301 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1c4tA1 LEU 301 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 1c4tA1 ALA 302 H 0.02 0.56 -0.13 -0.55 8.40 8.31 1c4tA1 ALA 302 HA 0.03 -0.01 0.41 -0.75 4.34 4.01 1c4tA1 ALA 302 HB3 0.02 0.02 0.15 -0.04 1.41 1.57 1c4tA1 VAL 303 H 0.02 0.63 -0.05 -0.55 8.24 8.29 1c4tA1 VAL 303 HA 0.02 0.03 0.50 -0.75 4.13 3.92 1c4tA1 VAL 303 HB 0.02 0.16 0.16 -0.04 2.12 2.42 1c4tA1 VAL 303 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1c4tA1 VAL 303 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 1c4tA1 LYS 304 H 0.02 0.68 0.02 -0.55 8.42 8.58 1c4tA1 LYS 304 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 1c4tA1 LYS 304 HB2 0.02 0.12 0.06 -0.04 1.87 2.03 1c4tA1 LYS 304 HB3 0.02 -0.09 -0.27 -0.04 1.79 1.40 1c4tA1 LYS 304 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 1c4tA1 LYS 304 HG3 0.02 0.22 0.02 -0.04 1.46 1.68 1c4tA1 LYS 304 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.53 1c4tA1 LYS 304 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1c4tA1 LYS 304 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 1c4tA1 LYS 304 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1c4tA1 GLY 305 H 0.02 0.51 -0.48 -0.55 8.43 7.94 1c4tA1 GLY 305 HA2 0.02 -0.05 0.41 -0.51 4.01 3.88 1c4tA1 GLY 305 HA3 0.02 0.12 0.23 -0.51 4.01 3.87 1c4tA1 ARG 306 H 0.02 0.35 -0.10 -0.55 8.46 8.18 1c4tA1 ARG 306 HA 0.02 0.04 0.57 -0.75 4.34 4.21 1c4tA1 ASP 307 H 0.02 0.48 -0.10 -0.55 8.40 8.25 1c4tA1 ASP 307 HA 0.01 0.13 0.62 -0.75 4.63 4.64 1c4tA1 ASP 307 HB2 0.01 -0.05 0.03 -0.04 2.71 2.67 1c4tA1 ASP 307 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 1c4tA1 GLY 308 H 0.01 0.27 -0.53 -0.55 8.43 7.63 1c4tA1 GLY 308 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1c4tA1 GLY 308 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1c4tA1 LYS 309 H 0.01 0.44 -0.17 -0.55 8.42 8.15 1c4tA1 LYS 309 HA 0.01 0.17 0.66 -0.75 4.32 4.41 1c4tA1 LYS 309 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 1c4tA1 LYS 309 HB3 0.01 -0.07 0.13 -0.04 1.79 1.83 1c4tA1 LYS 309 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 1c4tA1 LYS 309 HG3 0.01 0.15 -0.25 -0.04 1.46 1.33 1c4tA1 LYS 309 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1c4tA1 LYS 309 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1c4tA1 LYS 309 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1c4tA1 LYS 309 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1c4tA1 LEU 310 H 0.01 0.15 -0.38 -0.55 8.37 7.61 1c4tA1 LEU 310 HA 0.01 -0.01 0.49 -0.75 4.35 4.09 1c4tA1 LEU 310 HB2 0.02 0.03 -0.12 -0.04 1.64 1.53 1c4tA1 LEU 310 HB3 0.01 0.02 -0.06 -0.04 1.64 1.58 1c4tA1 LEU 310 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 1c4tA1 LEU 310 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 1c4tA1 LEU 310 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1c4tA1 THR 311 H 0.01 0.11 0.20 -0.55 8.28 8.05 1c4tA1 THR 311 HA 0.01 0.19 0.51 -0.75 4.39 4.35 1c4tA1 THR 311 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 1c4tA1 THR 311 HG23 0.01 0.06 0.09 -0.04 1.22 1.34 1c4tA1 VAL 312 H 0.01 0.19 0.15 -0.55 8.24 8.05 1c4tA1 VAL 312 HA 0.01 0.16 0.33 -0.75 4.13 3.88 1c4tA1 VAL 312 HB 0.01 0.05 0.11 -0.04 2.12 2.25 1c4tA1 VAL 312 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1c4tA1 VAL 312 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 1c4tA1 GLU 313 H 0.01 0.02 -0.22 -0.55 8.60 7.86 1c4tA1 GLU 313 HA 0.01 0.11 0.36 -0.75 4.29 4.02 1c4tA1 GLU 313 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1c4tA1 GLU 313 HB3 0.01 -0.06 0.05 -0.04 1.99 1.95 1c4tA1 GLU 313 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.28 1c4tA1 GLU 313 HG3 0.01 0.05 -0.20 -0.04 2.34 2.16 1c4tA1 ASP 314 H 0.01 0.04 -0.33 -0.55 8.40 7.57 1c4tA1 ASP 314 HA 0.02 0.08 0.37 -0.75 4.63 4.35 1c4tA1 ASP 314 HB2 0.02 0.21 0.04 -0.04 2.71 2.94 1c4tA1 ASP 314 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 1c4tA1 LEU 315 H 0.02 0.18 -0.54 -0.55 8.37 7.48 1c4tA1 LEU 315 HA 0.02 0.21 0.67 -0.75 4.35 4.50 1c4tA1 LEU 315 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 1c4tA1 LEU 315 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 1c4tA1 LEU 315 HG 0.01 0.08 -0.24 -0.04 1.64 1.45 1c4tA1 LEU 315 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.79 1c4tA1 LEU 315 HD23 0.02 -0.06 -0.44 -0.04 0.89 0.37 1c4tA1 THR 316 H 0.02 0.35 -0.35 -0.55 8.28 7.75 1c4tA1 THR 316 HA 0.02 0.19 1.10 -0.75 4.39 4.95 1c4tA1 THR 316 HB 0.02 -0.06 -0.00 -0.04 4.32 4.24 1c4tA1 THR 316 HG23 0.01 0.04 -0.10 -0.04 1.22 1.14 1c4tA1 GLY 317 H 0.03 0.21 0.14 -0.55 8.43 8.26 1c4tA1 GLY 317 HA2 0.04 0.01 0.27 -0.51 4.01 3.83 1c4tA1 GLY 317 HA3 0.05 0.12 0.87 -0.51 4.01 4.53 1c4tA1 GLY 318 H 0.04 0.01 -0.00 -0.55 8.43 7.93 1c4tA1 GLY 318 HA2 0.04 -0.09 0.16 -0.51 4.01 3.61 1c4tA1 GLY 318 HA3 0.03 0.21 0.72 -0.51 4.01 4.46 1c4tA1 ASN 319 H 0.02 0.68 0.44 -0.55 8.53 9.12 1c4tA1 ASN 319 HA -0.08 0.20 0.86 -0.75 4.76 4.99 1c4tA1 ASN 319 HB2 0.03 -0.06 0.17 -0.04 2.88 2.98 1c4tA1 ASN 319 HB3 -0.04 0.28 0.25 -0.04 2.79 3.24 1c4tA1 ASN 319 HD21 -0.90 -0.12 -0.06 -0.04 7.03 5.91 1c4tA1 ASN 319 HD22 -0.62 0.17 -0.18 -0.04 7.74 7.06 1c4tA1 PHE 320 H 0.15 0.08 0.35 -0.55 8.34 8.36 1c4tA1 PHE 320 HA -0.01 0.25 0.82 -0.75 4.62 4.92 1c4tA1 PHE 320 HB2 0.03 0.06 -0.17 -0.04 3.15 3.03 1c4tA1 PHE 320 HB3 0.04 -0.09 -0.03 -0.04 3.06 2.94 1c4tA1 PHE 320 HD2 0.00 0.07 -0.07 -0.04 7.28 7.24 1c4tA1 PHE 320 HE2 -0.09 -0.05 -0.11 -0.04 7.38 7.09 1c4tA1 PHE 320 HZ 0.08 -0.04 -0.13 -0.04 7.32 7.19 1c4tA1 THR 321 H -1.04 0.24 0.24 -0.55 8.28 7.17 1c4tA1 THR 321 HA -0.07 0.46 0.96 -0.75 4.39 4.98 1c4tA1 THR 321 HB -0.25 -0.04 0.10 -0.04 4.32 4.10 1c4tA1 THR 321 HG23 -0.09 -0.02 -0.27 -0.04 1.22 0.81 1c4tA1 ILE 322 H -0.01 0.62 0.31 -0.55 8.25 8.62 1c4tA1 ILE 322 HA -0.05 0.22 1.04 -0.75 4.18 4.63 1c4tA1 ILE 322 HB 0.08 0.01 0.15 -0.04 1.89 2.09 1c4tA1 ILE 322 HG12 0.25 0.03 -0.10 -0.04 1.49 1.63 1c4tA1 ILE 322 HG13 0.22 -0.02 -0.25 -0.04 1.21 1.12 1c4tA1 ILE 322 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.78 1c4tA1 ILE 322 HD13 0.19 -0.01 -0.16 -0.04 0.88 0.86 1c4tA1 THR 323 H -0.07 0.77 0.36 -0.55 8.28 8.79 1c4tA1 THR 323 HA -0.02 0.19 1.00 -0.75 4.39 4.81 1c4tA1 THR 323 HB -0.04 0.03 -0.09 -0.04 4.32 4.17 1c4tA1 THR 323 HG23 -0.08 0.02 -0.04 -0.04 1.22 1.08 1c4tA1 ASN 324 H -0.04 0.33 0.13 -0.55 8.53 8.40 1c4tA1 ASN 324 HA -0.15 0.17 1.03 -0.75 4.76 5.06 1c4tA1 ASN 324 HB2 -0.02 0.04 -0.07 -0.04 2.88 2.79 1c4tA1 ASN 324 HB3 -0.06 0.09 0.15 -0.04 2.79 2.93 1c4tA1 ASN 324 HD21 0.04 0.03 -0.08 -0.04 7.03 6.98 1c4tA1 ASN 324 HD22 0.11 0.02 -0.05 -0.04 7.74 7.78 1c4tA1 GLY 325 H -0.21 0.62 0.11 -0.55 8.43 8.39 1c4tA1 GLY 325 HA2 -0.08 0.20 0.72 -0.51 4.01 4.34 1c4tA1 GLY 325 HA3 0.03 0.11 0.26 -0.51 4.01 3.90 1c4tA1 GLY 326 H -0.14 0.14 -0.27 -0.55 8.43 7.61 1c4tA1 GLY 326 HA2 -0.00 0.11 0.34 -0.51 4.01 3.95 1c4tA1 GLY 326 HA3 -0.05 0.15 -0.10 -0.51 4.01 3.50 1c4tA1 VAL 327 H -0.29 0.13 -0.42 -0.55 8.24 7.10 1c4tA1 VAL 327 HA -0.13 0.07 0.28 -0.75 4.13 3.60 1c4tA1 VAL 327 HB -0.30 0.05 0.01 -0.04 2.12 1.85 1c4tA1 VAL 327 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.76 1c4tA1 VAL 327 HG23 -1.34 0.03 -0.09 -0.04 0.95 -0.50 1c4tA1 PHE 328 H -0.29 0.24 -0.68 -0.55 8.34 7.05 1c4tA1 PHE 328 HA 0.02 0.19 0.71 -0.75 4.62 4.78 1c4tA1 PHE 328 HB2 0.01 0.04 0.04 -0.04 3.15 3.20 1c4tA1 PHE 328 HB3 0.01 0.01 0.10 -0.04 3.06 3.14 1c4tA1 PHE 328 HD2 0.00 0.03 -0.06 -0.04 7.28 7.22 1c4tA1 PHE 328 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1c4tA1 PHE 328 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1c4tA1 GLY 329 H 0.04 0.39 -0.22 -0.55 8.43 8.10 1c4tA1 GLY 329 HA2 0.05 0.02 0.27 -0.51 4.01 3.85 1c4tA1 GLY 329 HA3 0.08 0.14 0.64 -0.51 4.01 4.36 1c4tA1 SER 330 H 0.12 0.27 -0.09 -0.55 8.46 8.22 1c4tA1 SER 330 HA 0.11 0.06 0.37 -0.75 4.49 4.28 1c4tA1 SER 330 HB2 0.17 0.07 -0.02 -0.04 3.95 4.12 1c4tA1 SER 330 HB3 0.16 -0.13 -0.16 -0.04 3.93 3.75 1c4tA1 LEU 331 H 0.08 0.15 0.19 -0.55 8.37 8.24 1c4tA1 LEU 331 HA 0.10 0.11 0.63 -0.75 4.35 4.43 1c4tA1 LEU 331 HB2 0.04 0.06 0.13 -0.04 1.64 1.83 1c4tA1 LEU 331 HB3 0.00 -0.02 0.18 -0.04 1.64 1.75 1c4tA1 LEU 331 HG 0.12 -0.01 -0.19 -0.04 1.64 1.52 1c4tA1 LEU 331 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 1c4tA1 LEU 331 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1c4tA1 MET 332 H -0.01 0.22 0.10 -0.55 8.47 8.24 1c4tA1 MET 332 HA -0.85 0.14 0.49 -0.75 4.52 3.53 1c4tA1 MET 332 HB2 -0.46 0.09 -0.27 -0.04 2.15 1.48 1c4tA1 MET 332 HB3 -0.32 -0.04 -0.09 -0.04 2.03 1.54 1c4tA1 MET 332 HG2 -0.46 0.01 -0.21 -0.04 2.63 1.92 1c4tA1 MET 332 HG3 -0.39 0.03 -0.01 -0.04 2.56 2.15 1c4tA1 MET 332 HE3 -0.54 -0.01 -0.09 -0.04 2.10 1.42 1c4tA1 SER 333 H 0.08 0.32 0.08 -0.55 8.46 8.40 1c4tA1 SER 333 HA 0.09 0.12 0.52 -0.75 4.49 4.47 1c4tA1 SER 333 HB2 0.13 -0.01 -0.04 -0.04 3.95 3.98 1c4tA1 SER 333 HB3 0.15 0.08 -0.24 -0.04 3.93 3.88 1c4tA1 THR 334 H 0.10 0.19 0.01 -0.55 8.28 8.03 1c4tA1 THR 334 HA 0.09 0.20 0.84 -0.75 4.39 4.76 1c4tA1 THR 334 HB 0.01 0.09 -0.05 -0.04 4.32 4.33 1c4tA1 THR 334 HG23 0.17 -0.01 -0.15 -0.04 1.22 1.19 1c4tA1 PRO 335 HA -0.00 0.01 0.33 -0.51 4.44 4.27 1c4tA1 PRO 335 HB2 -0.05 0.03 -0.19 -0.04 2.28 2.03 1c4tA1 PRO 335 HB3 -0.04 0.02 -0.12 -0.04 2.02 1.83 1c4tA1 PRO 335 HG2 0.01 0.15 -0.06 -0.04 2.03 2.08 1c4tA1 PRO 335 HG3 0.03 -0.03 -0.12 -0.04 2.03 1.88 1c4tA1 PRO 335 HD2 -0.03 0.06 0.01 -0.04 3.68 3.69 1c4tA1 PRO 335 HD3 0.10 0.36 0.02 -0.04 3.65 4.09 1c4tA1 ILE 336 H -0.03 0.11 0.07 -0.55 8.25 7.86 1c4tA1 ILE 336 HA -0.04 0.17 0.84 -0.75 4.18 4.40 1c4tA1 ILE 336 HB -0.02 0.00 -0.03 -0.04 1.89 1.81 1c4tA1 ILE 336 HG12 -0.03 0.25 -0.12 -0.04 1.49 1.54 1c4tA1 ILE 336 HG13 -0.04 -0.05 0.02 -0.04 1.21 1.11 1c4tA1 ILE 336 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1c4tA1 ILE 336 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.80 1c4tA1 ILE 337 H -0.05 0.12 -0.04 -0.55 8.25 7.73 1c4tA1 ILE 337 HA -0.07 0.02 0.20 -0.75 4.18 3.57 1c4tA1 ILE 337 HB -0.04 0.01 -0.09 -0.04 1.89 1.73 1c4tA1 ILE 337 HG12 -0.06 0.03 -0.38 -0.04 1.49 1.04 1c4tA1 ILE 337 HG13 -0.07 -0.07 -0.21 -0.04 1.21 0.83 1c4tA1 ILE 337 HG23 -0.03 -0.02 -0.47 -0.04 0.93 0.36 1c4tA1 ILE 337 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 1c4tA1 ASN 338 H -0.06 0.15 -0.06 -0.55 8.53 8.01 1c4tA1 ASN 338 HA -0.03 0.18 0.77 -0.75 4.76 4.93 1c4tA1 PRO 339 HA -0.00 0.06 0.44 -0.51 4.44 4.43 1c4tA1 PRO 339 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.21 1c4tA1 PRO 339 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 1c4tA1 PRO 339 HG2 -0.01 0.03 0.02 -0.04 2.03 2.02 1c4tA1 PRO 339 HG3 -0.01 0.08 -0.04 -0.04 2.03 2.02 1c4tA1 PRO 339 HD2 -0.01 0.04 0.12 -0.04 3.68 3.79 1c4tA1 PRO 339 HD3 -0.02 0.50 -0.00 -0.04 3.65 4.09 1c4tA1 PRO 340 HA 0.01 0.06 0.34 -0.51 4.44 4.34 1c4tA1 PRO 340 HB2 0.03 -0.01 0.17 -0.04 2.28 2.43 1c4tA1 PRO 340 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1c4tA1 PRO 340 HG2 0.05 0.08 -0.06 -0.04 2.03 2.06 1c4tA1 PRO 340 HG3 0.04 -0.04 0.04 -0.04 2.03 2.04 1c4tA1 PRO 340 HD2 0.02 0.15 0.30 -0.04 3.68 4.11 1c4tA1 PRO 340 HD3 0.02 0.03 0.10 -0.04 3.65 3.75 1c4tA1 GLN 341 H 0.00 0.46 0.18 -0.55 8.47 8.56 1c4tA1 GLN 341 HA 0.04 0.17 0.58 -0.75 4.36 4.40 1c4tA1 GLN 341 HB2 -0.02 -0.01 -0.01 -0.04 2.15 2.07 1c4tA1 GLN 341 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1c4tA1 GLN 341 HG2 0.02 0.06 -0.19 -0.04 2.40 2.25 1c4tA1 GLN 341 HG3 0.00 0.05 -0.09 -0.04 2.39 2.30 1c4tA1 GLN 341 HE21 -0.01 -0.07 -0.18 -0.04 6.97 6.67 1c4tA1 GLN 341 HE22 0.00 0.21 -0.25 -0.04 7.69 7.61 1c4tA1 SER 342 H 0.05 0.35 0.30 -0.55 8.46 8.60 1c4tA1 SER 342 HA 0.01 0.12 0.87 -0.75 4.49 4.73 1c4tA1 SER 342 HB2 0.03 0.29 0.17 -0.04 3.95 4.39 1c4tA1 SER 342 HB3 0.02 -0.18 0.04 -0.04 3.93 3.77 1c4tA1 ALA 343 H 0.05 0.27 0.26 -0.55 8.40 8.43 1c4tA1 ALA 343 HA -0.01 0.25 0.95 -0.75 4.34 4.79 1c4tA1 ALA 343 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 1c4tA1 ILE 344 H -0.11 0.58 0.31 -0.55 8.25 8.48 1c4tA1 ILE 344 HA -0.76 0.06 0.69 -0.75 4.18 3.41 1c4tA1 ILE 344 HB -0.22 0.05 -0.08 -0.04 1.89 1.60 1c4tA1 ILE 344 HG12 -0.15 -0.05 -0.39 -0.04 1.49 0.85 1c4tA1 ILE 344 HG13 -0.27 0.12 0.00 -0.04 1.21 1.01 1c4tA1 ILE 344 HG23 -0.10 0.02 -0.38 -0.04 0.93 0.42 1c4tA1 ILE 344 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.58 1c4tA1 LEU 345 H -0.48 0.58 0.37 -0.55 8.37 8.29 1c4tA1 LEU 345 HA 0.02 0.24 1.08 -0.75 4.35 4.95 1c4tA1 LEU 345 HB2 0.43 -0.01 0.03 -0.04 1.64 2.04 1c4tA1 LEU 345 HB3 0.13 -0.01 0.20 -0.04 1.64 1.93 1c4tA1 LEU 345 HG 0.04 -0.03 -0.32 -0.04 1.64 1.29 1c4tA1 LEU 345 HD13 0.15 0.02 -0.10 -0.04 0.93 0.96 1c4tA1 LEU 345 HD23 0.21 -0.01 -0.11 -0.04 0.89 0.94 1c4tA1 GLY 346 H 0.03 0.69 0.41 -0.55 8.43 9.01 1c4tA1 GLY 346 HA2 -0.11 0.26 1.10 -0.51 4.01 4.76 1c4tA1 GLY 346 HA3 -0.05 -0.00 0.37 -0.51 4.01 3.82 1c4tA1 MET 347 H -0.17 0.70 0.45 -0.55 8.47 8.90 1c4tA1 MET 347 HA -0.12 0.12 0.64 -0.75 4.52 4.42 1c4tA1 MET 347 HB2 -0.16 -0.15 0.16 -0.04 2.15 1.97 1c4tA1 MET 347 HB3 -0.22 0.02 0.08 -0.04 2.03 1.87 1c4tA1 MET 347 HG2 -0.19 0.07 -0.06 -0.04 2.63 2.40 1c4tA1 MET 347 HG3 -0.24 -0.05 -0.08 -0.04 2.56 2.15 1c4tA1 MET 347 HE3 -0.18 0.01 -0.20 -0.04 2.10 1.69 1c4tA1 HIS 348 H 0.02 0.23 0.19 -0.55 8.41 8.30 1c4tA1 HIS 348 HA -0.01 -0.07 0.68 -0.75 4.63 4.48 1c4tA1 HIS 348 HB2 0.05 0.02 0.11 -0.04 3.26 3.41 1c4tA1 HIS 348 HB3 0.05 0.18 0.07 -0.04 3.20 3.46 1c4tA1 HIS 348 HD2 0.06 -0.12 -0.57 -0.04 6.97 6.30 1c4tA1 HIS 348 HE1 0.09 -0.01 -0.07 -0.04 7.75 7.72 1c4tA1 ALA 349 H 0.14 0.74 0.21 -0.55 8.40 8.94 1c4tA1 ALA 349 HA -0.00 -0.06 0.43 -0.75 4.34 3.95 1c4tA1 ALA 349 HB3 0.04 0.00 -0.07 -0.04 1.41 1.34 1c4tA1 ILE 350 H -0.04 0.10 0.15 -0.55 8.25 7.91 1c4tA1 ILE 350 HA -0.08 0.31 0.76 -0.75 4.18 4.41 1c4tA1 ILE 350 HB -0.08 -0.05 0.17 -0.04 1.89 1.89 1c4tA1 ILE 350 HG12 -0.17 0.05 -0.09 -0.04 1.49 1.24 1c4tA1 ILE 350 HG13 -0.15 -0.02 0.01 -0.04 1.21 1.01 1c4tA1 ILE 350 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.58 1c4tA1 ILE 350 HD13 -0.48 -0.02 -0.02 -0.04 0.88 0.32 1c4tA1 LYS 351 H -0.07 0.60 0.26 -0.55 8.42 8.66 1c4tA1 LYS 351 HA -0.02 0.14 0.96 -0.75 4.32 4.65 1c4tA1 LYS 351 HB2 -0.05 0.01 0.01 -0.04 1.87 1.80 1c4tA1 LYS 351 HB3 -0.02 0.07 0.01 -0.04 1.79 1.81 1c4tA1 LYS 351 HG2 -0.00 0.01 -0.30 -0.04 1.46 1.13 1c4tA1 LYS 351 HG3 0.01 0.03 -0.15 -0.04 1.46 1.30 1c4tA1 LYS 351 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1c4tA1 LYS 351 HD3 0.02 0.00 -0.04 -0.04 1.68 1.61 1c4tA1 LYS 351 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1c4tA1 LYS 351 HE3 -0.00 0.08 -0.01 -0.04 2.99 3.01 1c4tA1 ASP 352 H -0.02 0.13 0.14 -0.55 8.40 8.10 1c4tA1 ASP 352 HA -0.04 0.10 0.49 -0.75 4.63 4.43 1c4tA1 ASP 352 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.77 1c4tA1 ASP 352 HB3 -0.02 0.00 -0.10 -0.04 2.70 2.54 1c4tA1 ARG 353 H -0.04 0.58 0.37 -0.55 8.46 8.81 1c4tA1 ARG 353 HA -0.03 0.19 0.83 -0.75 4.34 4.58 1c4tA1 ARG 353 HB2 -0.08 0.03 -0.17 -0.04 1.90 1.64 1c4tA1 ARG 353 HB3 -0.07 -0.06 0.02 -0.04 1.80 1.65 1c4tA1 ARG 353 HG2 -0.05 0.01 -0.05 -0.04 1.67 1.54 1c4tA1 ARG 353 HG3 -0.03 0.04 0.10 -0.04 1.67 1.74 1c4tA1 ARG 353 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1c4tA1 ARG 353 HD3 -0.05 0.03 -0.11 -0.04 3.22 3.05 1c4tA1 PRO 354 HA -0.02 0.00 0.38 -0.51 4.44 4.29 1c4tA1 PRO 354 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 1c4tA1 PRO 354 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.98 1c4tA1 PRO 354 HG2 -0.01 0.05 0.05 -0.04 2.03 2.07 1c4tA1 PRO 354 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.99 1c4tA1 PRO 354 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 1c4tA1 PRO 354 HD3 -0.02 0.18 0.16 -0.04 3.65 3.93 1c4tA1 MET 355 H -0.02 0.48 0.17 -0.55 8.47 8.55 1c4tA1 MET 355 HA -0.02 0.18 0.87 -0.75 4.52 4.80 1c4tA1 MET 355 HB2 -0.03 0.10 0.05 -0.04 2.15 2.24 1c4tA1 MET 355 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.94 1c4tA1 MET 355 HG2 -0.04 0.11 -0.80 -0.04 2.63 1.86 1c4tA1 MET 355 HG3 -0.05 -0.01 -0.10 -0.04 2.56 2.37 1c4tA1 MET 355 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.07 1c4tA1 ALA 356 H -0.01 0.18 0.10 -0.55 8.40 8.12 1c4tA1 ALA 356 HA -0.01 0.28 0.82 -0.75 4.34 4.67 1c4tA1 ALA 356 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 1c4tA1 VAL 357 H -0.01 0.93 0.32 -0.55 8.24 8.93 1c4tA1 VAL 357 HA -0.01 0.11 0.87 -0.75 4.13 4.35 1c4tA1 VAL 357 HB -0.01 0.04 0.10 -0.04 2.12 2.21 1c4tA1 VAL 357 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 1c4tA1 VAL 357 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.73 1c4tA1 ASN 358 H -0.01 0.17 0.10 -0.55 8.53 8.25 1c4tA1 ASN 358 HA -0.00 0.03 0.33 -0.75 4.76 4.37 1c4tA1 ASN 358 HB2 -0.01 0.16 -0.18 -0.04 2.88 2.81 1c4tA1 ASN 358 HB3 -0.00 0.03 0.21 -0.04 2.79 2.98 1c4tA1 ASN 358 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 1c4tA1 ASN 358 HD22 -0.00 0.01 0.06 -0.04 7.74 7.76 1c4tA1 GLY 359 H -0.00 0.07 -0.17 -0.55 8.43 7.78 1c4tA1 GLY 359 HA2 -0.00 -0.01 0.21 -0.51 4.01 3.69 1c4tA1 GLY 359 HA3 -0.00 0.05 0.33 -0.51 4.01 3.88 1c4tA1 GLN 360 H -0.01 0.27 -0.80 -0.55 8.47 7.39 1c4tA1 GLN 360 HA -0.00 0.10 0.78 -0.75 4.36 4.48 1c4tA1 GLN 360 HB2 -0.00 0.13 -0.06 -0.04 2.15 2.18 1c4tA1 GLN 360 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 1c4tA1 GLN 360 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 1c4tA1 GLN 360 HG3 -0.00 -0.03 0.11 -0.04 2.39 2.42 1c4tA1 GLN 360 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1c4tA1 GLN 360 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1c4tA1 VAL 361 H -0.01 0.16 0.11 -0.55 8.24 7.95 1c4tA1 VAL 361 HA -0.01 0.43 1.11 -0.75 4.13 4.91 1c4tA1 VAL 361 HB -0.01 -0.02 -0.07 -0.04 2.12 1.98 1c4tA1 VAL 361 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.02 1c4tA1 VAL 361 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1c4tA1 GLU 362 H -0.01 0.60 0.35 -0.55 8.60 8.99 1c4tA1 GLU 362 HA -0.01 0.14 0.90 -0.75 4.29 4.56 1c4tA1 GLU 362 HB2 -0.01 0.04 0.04 -0.04 2.09 2.12 1c4tA1 GLU 362 HB3 -0.01 0.03 -0.12 -0.04 1.99 1.86 1c4tA1 GLU 362 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1c4tA1 GLU 362 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.11 1c4tA1 ILE 363 H -0.01 0.15 0.13 -0.55 8.25 7.97 1c4tA1 ILE 363 HA -0.02 0.25 0.60 -0.75 4.18 4.26 1c4tA1 ILE 363 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 1c4tA1 ILE 363 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.30 1c4tA1 ILE 363 HG13 -0.01 -0.04 0.01 -0.04 1.21 1.13 1c4tA1 ILE 363 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.60 1c4tA1 ILE 363 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1c4tA1 LEU 364 H -0.03 0.66 0.41 -0.55 8.37 8.86 1c4tA1 LEU 364 HA -0.03 0.20 0.87 -0.75 4.35 4.63 1c4tA1 LEU 364 HB2 -0.04 0.01 0.02 -0.04 1.64 1.58 1c4tA1 LEU 364 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1c4tA1 LEU 364 HG -0.03 0.08 -0.44 -0.04 1.64 1.21 1c4tA1 LEU 364 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1c4tA1 LEU 364 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 1c4tA1 PRO 365 HA -0.05 0.21 0.41 -0.51 4.44 4.49 1c4tA1 PRO 365 HB2 -0.06 0.03 0.03 -0.04 2.28 2.24 1c4tA1 PRO 365 HB3 -0.03 0.06 -0.01 -0.04 2.02 2.00 1c4tA1 PRO 365 HG2 -0.05 -0.23 0.09 -0.04 2.03 1.81 1c4tA1 PRO 365 HG3 -0.02 0.10 -0.07 -0.04 2.03 1.99 1c4tA1 PRO 365 HD2 -0.03 0.06 0.19 -0.04 3.68 3.85 1c4tA1 PRO 365 HD3 -0.02 0.20 0.09 -0.04 3.65 3.87 1c4tA1 MET 366 H -0.09 0.57 0.37 -0.55 8.47 8.78 1c4tA1 MET 366 HA -0.12 0.18 0.88 -0.75 4.52 4.71 1c4tA1 MET 366 HB2 -0.18 0.06 0.09 -0.04 2.15 2.07 1c4tA1 MET 366 HB3 -0.25 -0.04 0.02 -0.04 2.03 1.73 1c4tA1 MET 366 HG2 -0.09 0.09 -0.07 -0.04 2.63 2.52 1c4tA1 MET 366 HG3 -0.11 0.00 -0.06 -0.04 2.56 2.35 1c4tA1 MET 366 HE3 -0.11 0.00 -0.24 -0.04 2.10 1.71 1c4tA1 MET 367 H -0.17 0.37 0.38 -0.55 8.47 8.50 1c4tA1 MET 367 HA -0.14 0.30 0.83 -0.75 4.52 4.76 1c4tA1 MET 367 HB2 -0.10 0.05 -0.10 -0.04 2.15 1.96 1c4tA1 MET 367 HB3 -0.10 -0.07 0.03 -0.04 2.03 1.86 1c4tA1 MET 367 HG2 -0.02 -0.05 -0.47 -0.04 2.63 2.04 1c4tA1 MET 367 HG3 0.02 0.08 -0.06 -0.04 2.56 2.56 1c4tA1 MET 367 HE3 -0.16 -0.02 -0.11 -0.04 2.10 1.77 1c4tA1 TYR 368 H 0.01 0.29 0.20 -0.55 8.29 8.24 1c4tA1 TYR 368 HA -0.02 0.22 1.08 -0.75 4.56 5.08 1c4tA1 TYR 368 HB2 -0.24 0.19 0.27 -0.04 3.06 3.24 1c4tA1 TYR 368 HB3 -0.16 0.00 0.05 -0.04 2.98 2.83 1c4tA1 TYR 368 HD2 -0.08 0.21 0.00 -0.04 7.15 7.23 1c4tA1 TYR 368 HE2 -0.07 -0.02 -0.08 -0.04 6.85 6.63 1c4tA1 LEU 369 H 0.18 0.56 0.29 -0.55 8.37 8.85 1c4tA1 LEU 369 HA 0.19 0.28 0.87 -0.75 4.35 4.92 1c4tA1 LEU 369 HB2 0.09 -0.07 -0.03 -0.04 1.64 1.59 1c4tA1 LEU 369 HB3 0.08 -0.00 -0.06 -0.04 1.64 1.62 1c4tA1 LEU 369 HG 0.02 -0.01 -0.24 -0.04 1.64 1.37 1c4tA1 LEU 369 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.73 1c4tA1 LEU 369 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.63 1c4tA1 ALA 370 H 0.20 0.39 0.29 -0.55 8.40 8.73 1c4tA1 ALA 370 HA 0.01 0.22 0.99 -0.75 4.34 4.81 1c4tA1 ALA 370 HB3 0.23 -0.02 0.10 -0.04 1.41 1.68 1c4tA1 LEU 371 H -0.10 0.73 0.31 -0.55 8.37 8.76 1c4tA1 LEU 371 HA 0.01 0.34 1.20 -0.75 4.35 5.15 1c4tA1 LEU 371 HB2 0.09 -0.06 -0.02 -0.04 1.64 1.61 1c4tA1 LEU 371 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 1c4tA1 LEU 371 HG 0.03 0.10 -0.33 -0.04 1.64 1.39 1c4tA1 LEU 371 HD13 0.10 0.01 -0.19 -0.04 0.93 0.82 1c4tA1 LEU 371 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.58 1c4tA1 SER 372 H -0.04 0.54 0.30 -0.55 8.46 8.71 1c4tA1 SER 372 HA -0.10 0.31 1.12 -0.75 4.49 5.07 1c4tA1 SER 372 HB2 -0.07 -0.09 -0.03 -0.04 3.95 3.72 1c4tA1 SER 372 HB3 -0.10 -0.00 0.00 -0.04 3.93 3.78 1c4tA1 TYR 373 H -0.33 0.57 0.38 -0.55 8.29 8.35 1c4tA1 TYR 373 HA -0.07 0.28 1.03 -0.75 4.56 5.04 1c4tA1 TYR 373 HB2 -0.07 0.01 -0.04 -0.04 3.06 2.92 1c4tA1 TYR 373 HB3 -0.11 -0.03 -0.19 -0.04 2.98 2.60 1c4tA1 TYR 373 HD2 -0.07 0.11 -0.31 -0.04 7.15 6.85 1c4tA1 TYR 373 HE2 -0.18 0.00 -0.22 -0.04 6.85 6.41 1c4tA1 ASP 374 H 0.07 0.66 0.30 -0.55 8.40 8.88 1c4tA1 ASP 374 HA -0.04 0.11 0.54 -0.75 4.63 4.49 1c4tA1 ASP 374 HB2 -0.01 0.16 0.14 -0.04 2.71 2.96 1c4tA1 ASP 374 HB3 0.02 -0.02 0.31 -0.04 2.70 2.97 1c4tA1 HIS 375 H 0.01 0.95 0.41 -0.55 8.41 9.23 1c4tA1 HIS 375 HA 0.16 0.42 0.43 -0.75 4.63 4.88 1c4tA1 HIS 375 HB2 -0.14 0.05 0.17 -0.04 3.26 3.31 1c4tA1 HIS 375 HB3 -0.05 -0.03 0.12 -0.04 3.20 3.20 1c4tA1 HIS 375 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.93 1c4tA1 HIS 375 HE1 0.07 -0.18 0.06 -0.04 7.75 7.66 1c4tA1 ARG 376 H 0.02 0.01 -0.42 -0.55 8.46 7.51 1c4tA1 ARG 376 HA -0.11 0.09 0.43 -0.75 4.34 3.99 1c4tA1 ARG 376 HB2 -0.02 0.01 -0.01 -0.04 1.90 1.85 1c4tA1 ARG 376 HB3 -0.03 0.03 0.04 -0.04 1.80 1.79 1c4tA1 ARG 376 HG2 -0.05 0.04 0.01 -0.04 1.67 1.63 1c4tA1 ARG 376 HG3 -0.02 -0.24 0.08 -0.04 1.67 1.44 1c4tA1 ARG 376 HD2 -0.02 0.02 0.00 -0.04 3.22 3.17 1c4tA1 ARG 376 HD3 -0.02 0.06 0.01 -0.04 3.22 3.22 1c4tA1 LEU 377 H 0.05 0.33 -0.19 -0.55 8.37 8.01 1c4tA1 LEU 377 HA 0.00 0.18 0.86 -0.75 4.35 4.63 1c4tA1 LEU 377 HB2 -0.02 -0.04 -0.12 -0.04 1.64 1.42 1c4tA1 LEU 377 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 1c4tA1 LEU 377 HG -0.03 -0.05 -0.29 -0.04 1.64 1.23 1c4tA1 LEU 377 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.78 1c4tA1 LEU 377 HD23 -0.10 -0.00 -0.20 -0.04 0.89 0.55 1c4tA1 ILE 378 H 0.13 0.51 0.14 -0.55 8.25 8.48 1c4tA1 ILE 378 HA 0.05 0.06 0.73 -0.75 4.18 4.27 1c4tA1 ILE 378 HB 0.20 0.02 -0.07 -0.04 1.89 2.00 1c4tA1 ILE 378 HG12 -0.01 -0.07 -0.32 -0.04 1.49 1.05 1c4tA1 ILE 378 HG13 0.03 -0.01 -0.21 -0.04 1.21 0.98 1c4tA1 ILE 378 HG23 -0.22 0.01 -0.16 -0.04 0.93 0.52 1c4tA1 ILE 378 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.72 1c4tA1 ASP 379 H 0.05 0.06 0.09 -0.55 8.40 8.05 1c4tA1 ASP 379 HA 0.33 0.35 0.89 -0.75 4.63 5.44 1c4tA1 ASP 379 HB2 0.20 -0.06 0.15 -0.04 2.71 2.96 1c4tA1 ASP 379 HB3 0.15 0.18 -0.03 -0.04 2.70 2.96 1c4tA1 GLY 380 H 0.03 0.21 0.13 -0.55 8.43 8.26 1c4tA1 GLY 380 HA2 -0.11 0.12 0.33 -0.51 4.01 3.84 1c4tA1 GLY 380 HA3 -0.03 0.10 0.37 -0.51 4.01 3.94 1c4tA1 ARG 381 H 0.00 0.15 0.01 -0.55 8.46 8.07 1c4tA1 ARG 381 HA -0.01 0.08 0.27 -0.75 4.34 3.92 1c4tA1 ARG 381 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 1c4tA1 ARG 381 HB3 0.04 0.02 0.01 -0.04 1.80 1.82 1c4tA1 ARG 381 HG2 0.04 -0.01 0.06 -0.04 1.67 1.72 1c4tA1 ARG 381 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 1c4tA1 ARG 381 HD2 0.07 0.01 -0.09 -0.04 3.22 3.18 1c4tA1 ARG 381 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 1c4tA1 GLU 382 H -0.03 0.04 -0.55 -0.55 8.60 7.51 1c4tA1 GLU 382 HA 0.04 0.12 0.52 -0.75 4.29 4.22 1c4tA1 GLU 382 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.06 1c4tA1 GLU 382 HB3 0.03 0.04 -0.02 -0.04 1.99 1.99 1c4tA1 GLU 382 HG2 0.29 0.08 -0.00 -0.04 2.34 2.67 1c4tA1 GLU 382 HG3 0.10 -0.08 -0.06 -0.04 2.34 2.26 1c4tA1 SER 383 H -0.34 0.63 0.03 -0.55 8.46 8.23 1c4tA1 SER 383 HA -0.39 0.04 0.38 -0.75 4.49 3.76 1c4tA1 SER 383 HB2 -0.74 0.00 -0.02 -0.04 3.95 3.15 1c4tA1 SER 383 HB3 -1.32 0.03 -0.02 -0.04 3.93 2.57 1c4tA1 VAL 384 H -0.20 0.60 -0.09 -0.55 8.24 7.99 1c4tA1 VAL 384 HA -0.07 0.02 0.23 -0.75 4.13 3.55 1c4tA1 VAL 384 HB -0.05 0.06 0.00 -0.04 2.12 2.08 1c4tA1 VAL 384 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.84 1c4tA1 VAL 384 HG23 -0.06 0.05 0.01 -0.04 0.95 0.90 1c4tA1 GLY 385 H -0.12 0.44 -0.32 -0.55 8.43 7.88 1c4tA1 GLY 385 HA2 -0.01 -0.02 0.43 -0.51 4.01 3.90 1c4tA1 GLY 385 HA3 -0.02 0.10 0.36 -0.51 4.01 3.94 1c4tA1 PHE 386 H -0.48 0.75 -0.09 -0.55 8.34 7.97 1c4tA1 PHE 386 HA -0.58 0.01 0.32 -0.75 4.62 3.61 1c4tA1 PHE 386 HB2 -0.74 0.03 0.11 -0.04 3.15 2.51 1c4tA1 PHE 386 HB3 -0.36 0.15 0.20 -0.04 3.06 3.02 1c4tA1 PHE 386 HD2 -0.14 0.04 -0.20 -0.04 7.28 6.93 1c4tA1 PHE 386 HE2 -0.14 -0.01 -0.20 -0.04 7.38 6.99 1c4tA1 PHE 386 HZ -0.90 -0.01 -0.10 -0.04 7.32 6.27 1c4tA1 LEU 387 H 0.02 0.63 -0.18 -0.55 8.37 8.30 1c4tA1 LEU 387 HA 0.05 -0.02 0.31 -0.75 4.35 3.93 1c4tA1 LEU 387 HB2 0.06 0.09 0.00 -0.04 1.64 1.75 1c4tA1 LEU 387 HB3 0.01 0.08 -0.03 -0.04 1.64 1.66 1c4tA1 LEU 387 HG 0.05 -0.05 -0.22 -0.04 1.64 1.38 1c4tA1 LEU 387 HD13 0.10 -0.03 -0.11 -0.04 0.93 0.85 1c4tA1 LEU 387 HD23 0.04 0.00 -0.29 -0.04 0.89 0.60 1c4tA1 VAL 388 H -0.04 0.64 -0.15 -0.55 8.24 8.13 1c4tA1 VAL 388 HA -0.01 -0.03 0.42 -0.75 4.13 3.75 1c4tA1 VAL 388 HB -0.01 0.12 0.18 -0.04 2.12 2.37 1c4tA1 VAL 388 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 1c4tA1 VAL 388 HG23 -0.00 0.08 0.06 -0.04 0.95 1.04 1c4tA1 THR 389 H -0.08 0.67 -0.20 -0.55 8.28 8.13 1c4tA1 THR 389 HA -0.03 -0.03 0.33 -0.75 4.39 3.91 1c4tA1 THR 389 HB -0.20 0.21 0.17 -0.04 4.32 4.46 1c4tA1 THR 389 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.97 1c4tA1 ILE 390 H -0.19 0.48 -0.18 -0.55 8.25 7.81 1c4tA1 ILE 390 HA -0.11 -0.00 0.26 -0.75 4.18 3.58 1c4tA1 ILE 390 HB -0.08 0.14 0.08 -0.04 1.89 1.99 1c4tA1 ILE 390 HG12 -0.24 -0.04 -0.21 -0.04 1.49 0.96 1c4tA1 ILE 390 HG13 -0.51 0.19 0.00 -0.04 1.21 0.85 1c4tA1 ILE 390 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.63 1c4tA1 ILE 390 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.60 1c4tA1 LYS 391 H -0.04 0.56 -0.20 -0.55 8.42 8.19 1c4tA1 LYS 391 HA -0.01 -0.08 0.28 -0.75 4.32 3.76 1c4tA1 LYS 391 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 1c4tA1 LYS 391 HB3 -0.01 0.18 0.21 -0.04 1.79 2.12 1c4tA1 LYS 391 HG2 -0.01 0.00 -0.18 -0.04 1.46 1.23 1c4tA1 LYS 391 HG3 -0.01 -0.13 0.10 -0.04 1.46 1.38 1c4tA1 LYS 391 HD2 0.00 0.18 0.15 -0.04 1.69 1.98 1c4tA1 LYS 391 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.69 1c4tA1 LYS 391 HE2 -0.00 -0.04 0.06 -0.04 2.99 2.97 1c4tA1 LYS 391 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1c4tA1 GLU 392 H -0.03 0.65 -0.16 -0.55 8.60 8.52 1c4tA1 GLU 392 HA -0.01 -0.05 0.28 -0.75 4.29 3.76 1c4tA1 LEU 393 H -0.03 0.65 0.01 -0.55 8.37 8.46 1c4tA1 LEU 393 HA -0.01 0.05 0.30 -0.75 4.35 3.94 1c4tA1 LEU 393 HB2 -0.02 0.03 0.08 -0.04 1.64 1.70 1c4tA1 LEU 393 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.50 1c4tA1 LEU 393 HG -0.04 0.10 0.06 -0.04 1.64 1.72 1c4tA1 LEU 393 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.74 1c4tA1 LEU 393 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1c4tA1 LEU 394 H 0.00 0.67 -0.24 -0.55 8.37 8.25 1c4tA1 LEU 394 HA 0.02 -0.04 0.32 -0.75 4.35 3.89 1c4tA1 LEU 394 HB2 0.02 0.19 0.04 -0.04 1.64 1.84 1c4tA1 LEU 394 HB3 0.03 -0.13 -0.07 -0.04 1.64 1.43 1c4tA1 LEU 394 HG 0.07 0.14 -0.03 -0.04 1.64 1.78 1c4tA1 LEU 394 HD13 0.11 -0.04 -0.18 -0.04 0.93 0.79 1c4tA1 LEU 394 HD23 0.21 -0.03 -0.19 -0.04 0.89 0.84 1c4tA1 GLU 395 H -0.02 0.56 -0.23 -0.55 8.60 8.37 1c4tA1 GLU 395 HA -0.04 0.05 0.69 -0.75 4.29 4.23 1c4tA1 GLU 395 HB2 -0.02 0.12 0.13 -0.04 2.09 2.28 1c4tA1 GLU 395 HB3 -0.03 -0.11 0.21 -0.04 1.99 2.03 1c4tA1 GLU 395 HG2 -0.03 -0.05 0.10 -0.04 2.34 2.31 1c4tA1 GLU 395 HG3 -0.02 0.40 0.12 -0.04 2.34 2.80 1c4tA1 ASP 396 H -0.02 0.42 -0.70 -0.55 8.40 7.55 1c4tA1 ASP 396 HA -0.03 0.03 0.64 -0.75 4.63 4.52 1c4tA1 ASP 396 HB2 -0.02 0.06 -0.16 -0.04 2.71 2.55 1c4tA1 ASP 396 HB3 -0.01 0.08 0.13 -0.04 2.70 2.85 1c4tA1 PRO 397 HA 0.06 0.15 0.39 -0.51 4.44 4.53 1c4tA1 PRO 397 HB2 -0.04 -0.01 -0.05 -0.04 2.28 2.13 1c4tA1 PRO 397 HB3 -0.06 0.00 0.07 -0.04 2.02 1.98 1c4tA1 PRO 397 HG2 -0.18 -0.03 -0.20 -0.04 2.03 1.59 1c4tA1 PRO 397 HG3 -0.18 0.24 0.04 -0.04 2.03 2.10 1c4tA1 PRO 397 HD2 -0.06 0.02 0.04 -0.04 3.68 3.64 1c4tA1 PRO 397 HD3 -0.06 0.27 -0.34 -0.04 3.65 3.47 1c4tA1 THR 398 H -0.02 0.15 -0.23 -0.55 8.28 7.63 1c4tA1 THR 398 HA -0.02 0.01 0.40 -0.75 4.39 4.04 1c4tA1 THR 398 HB -0.01 0.09 -0.05 -0.04 4.32 4.31 1c4tA1 THR 398 HG23 -0.03 0.01 0.03 -0.04 1.22 1.18 1c4tA1 ARG 399 H -0.00 0.25 -0.32 -0.55 8.46 7.83 1c4tA1 ARG 399 HA 0.00 0.04 0.22 -0.75 4.34 3.85 1c4tA1 ARG 399 HB2 -0.00 -0.12 0.08 -0.04 1.90 1.81 1c4tA1 ARG 399 HB3 -0.00 0.28 0.11 -0.04 1.80 2.15 1c4tA1 ARG 399 HG2 -0.00 0.02 0.14 -0.04 1.67 1.79 1c4tA1 ARG 399 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.64 1c4tA1 ARG 399 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.13 1c4tA1 ARG 399 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.20 1c4tA1 LEU 400 H 0.03 0.28 -1.19 -0.55 8.37 6.93 1c4tA1 LEU 400 HA 0.01 0.13 0.79 -0.75 4.35 4.53 1c4tA1 LEU 400 HB2 0.05 0.06 -0.15 -0.04 1.64 1.56 1c4tA1 LEU 400 HB3 0.11 -0.03 0.20 -0.04 1.64 1.87 1c4tA1 LEU 400 HG 0.05 -0.04 -0.19 -0.04 1.64 1.41 1c4tA1 LEU 400 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 1c4tA1 LEU 400 HD23 0.19 -0.00 -0.09 -0.04 0.89 0.95 1c4tA1 LEU 401 H 0.07 0.58 0.18 -0.55 8.37 8.66 1c4tA1 LEU 401 HA -0.04 0.01 0.27 -0.75 4.35 3.83 1c4tA1 LEU 401 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 1c4tA1 LEU 401 HB3 0.05 0.08 0.03 -0.04 1.64 1.76 1c4tA1 LEU 401 HG -0.01 0.04 0.04 -0.04 1.64 1.67 1c4tA1 LEU 401 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 1c4tA1 LEU 401 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76