============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 4 1.000 1.643 6.367 33.811 -99.200 -91.000 PHE 12 1.000 -4.520 1.277 39.179 -99.200 -91.000 TYR 17 0.840 -9.316 -4.453 35.571 -99.200 -91.000 TYR 22 0.840 0.712 3.166 29.108 -99.200 -91.000 HIS 29 0.900 12.429 2.446 34.746 -99.200 -91.000 PHE 34 1.000 12.004 -2.295 44.009 -99.200 -91.000 HIS 59 0.900 -0.735 -9.031 54.202 -99.200 -91.000 PHE 62 1.000 -5.145 2.211 44.825 -99.200 -91.000 TYR 63 0.840 -10.587 2.556 47.302 -99.200 -91.000 PHE 69 1.000 1.801 6.497 49.749 -99.200 -91.000 PHE 72 1.000 0.517 8.456 58.874 -99.200 -91.000 HIS 79 0.900 7.217 11.644 54.183 -99.200 -91.000 TYR 81 0.840 5.804 7.432 52.966 -99.200 -91.000 PHE 83 1.000 4.491 1.691 52.048 -99.200 -91.000 PHE 87 1.000 4.498 -5.073 47.433 -99.200 -91.000 TRP 93 1.040 -9.428 -2.313 45.000 -99.200 -91.000 TRP6 93 1.020 -10.845 -2.880 46.820 -99.200 -91.000 PHE 101 1.000 3.272 0.414 48.172 -99.200 -91.000 TYR 102 0.840 6.616 -3.496 41.548 -99.200 -91.000 HIS 108 0.900 9.196 10.726 44.084 -99.200 -91.000 PHE 112 1.000 7.737 3.339 47.492 -99.200 -91.000 PHE 113 1.000 15.177 3.692 49.325 -99.200 -91.000 HIS 119 0.900 0.930 -13.407 52.295 -99.200 -91.000 TYR 127 0.840 -2.303 -17.546 52.386 -99.200 -91.000 PHE 129 1.000 0.028 -9.920 42.772 -99.200 -91.000 TYR 135 0.840 -11.937 -10.923 36.902 -99.200 -91.000 TYR 137 0.840 -3.791 -5.519 35.123 -99.200 -91.000 PHE 142 1.000 1.410 -14.744 39.732 -99.200 -91.000 PHE 144 1.000 2.127 -7.062 39.173 -99.200 -91.000 PHE 148 1.000 5.582 -9.781 43.931 -99.200 -91.000 TYR 161 0.840 16.539 3.551 64.635 -99.200 -91.000 HIS 164 0.900 6.362 -9.399 56.204 -99.200 -91.000 PHE 178 1.000 20.786 -10.614 58.715 -99.200 -91.000 PHE 184 1.000 18.968 -10.572 42.781 -99.200 -91.000 PHE 193 1.000 15.827 -15.481 50.218 -99.200 -91.000 TRP 197 1.040 8.094 -17.525 55.603 -99.200 -91.000 TRP6 197 1.020 5.765 -17.949 55.812 -99.200 -91.000 HIS 212 0.900 13.103 -22.083 63.508 -99.200 -91.000 PHE 214 1.000 13.024 -12.394 66.521 -99.200 -91.000 PHE 222 1.000 21.563 -8.967 63.983 -99.200 -91.000 PHE 232 1.000 12.496 0.800 63.725 -99.200 -91.000 HIS 235 0.900 5.346 -12.859 58.852 -99.200 -91.000 PHE 243 1.000 9.194 0.132 73.768 -99.200 -91.000 PHE 252 1.000 -1.066 -5.791 60.093 -99.200 -91.000 TYR 257 0.840 -4.840 -8.912 58.010 -99.200 -91.000 HIS 269 0.900 6.132 9.701 60.492 -99.200 -91.000 HIS 274 0.900 14.010 17.995 64.929 -99.200 -91.000 PHE 292 1.000 -2.523 3.754 58.276 -99.200 -91.000 HIS 297 0.900 -13.080 -2.152 51.183 -99.200 -91.000 TYR 304 0.840 -10.556 -9.730 41.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3icfB1 SER 191 HA -0.05 0.08 0.19 -0.75 4.49 3.95 3icfB1 SER 191 HB2 0.00 -0.15 0.08 -0.04 3.95 3.85 3icfB1 SER 191 HB3 -0.01 0.10 0.08 -0.04 3.93 4.05 3icfB1 GLN 192 H -0.02 0.16 0.12 -0.55 8.47 8.18 3icfB1 GLN 192 HA -0.01 0.16 0.51 -0.75 4.36 4.26 3icfB1 GLN 192 HB2 -0.00 -0.04 0.14 -0.04 2.15 2.21 3icfB1 GLN 192 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 3icfB1 GLN 192 HG2 0.04 0.04 0.04 -0.04 2.40 2.48 3icfB1 GLN 192 HG3 0.03 0.03 0.03 -0.04 2.39 2.43 3icfB1 GLN 192 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 3icfB1 GLN 192 HE22 0.27 0.09 -0.00 -0.04 7.69 8.01 3icfB1 GLU 193 H 0.00 0.09 -0.07 -0.55 8.60 8.07 3icfB1 GLU 193 HA -0.02 0.06 0.45 -0.75 4.29 4.02 3icfB1 GLU 193 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 3icfB1 GLU 193 HB3 0.02 0.06 -0.13 -0.04 1.99 1.90 3icfB1 GLU 193 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.31 3icfB1 GLU 193 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 3icfB1 PHE 194 H 0.12 0.21 -0.49 -0.55 8.34 7.63 3icfB1 PHE 194 HA -0.10 -0.03 0.28 -0.75 4.62 4.01 3icfB1 PHE 194 HB2 -0.08 -0.07 0.05 -0.04 3.15 3.02 3icfB1 PHE 194 HB3 -0.08 0.32 0.09 -0.04 3.06 3.34 3icfB1 PHE 194 HD2 -0.12 0.02 -0.15 -0.04 7.28 6.99 3icfB1 PHE 194 HE2 -0.33 -0.03 -0.06 -0.04 7.38 6.91 3icfB1 PHE 194 HZ -0.33 -0.08 -0.05 -0.04 7.32 6.82 3icfB1 ILE 195 H 0.07 0.36 -0.14 -0.55 8.25 7.99 3icfB1 ILE 195 HA -0.04 0.04 0.45 -0.75 4.18 3.87 3icfB1 ILE 195 HB -0.03 0.05 0.17 -0.04 1.89 2.04 3icfB1 ILE 195 HG12 0.04 -0.05 -0.00 -0.04 1.49 1.44 3icfB1 ILE 195 HG13 0.10 0.06 0.03 -0.04 1.21 1.36 3icfB1 ILE 195 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3icfB1 ILE 195 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 3icfB1 SER 196 H -0.06 0.57 -0.09 -0.55 8.46 8.33 3icfB1 SER 196 HA -0.07 0.02 0.40 -0.75 4.49 4.09 3icfB1 SER 196 HB2 -0.06 0.06 0.13 -0.04 3.95 4.04 3icfB1 SER 196 HB3 -0.06 -0.07 -0.06 -0.04 3.93 3.70 3icfB1 LYS 197 H -0.16 0.53 -0.19 -0.55 8.42 8.05 3icfB1 LYS 197 HA -0.13 -0.02 0.31 -0.75 4.32 3.72 3icfB1 LYS 197 HB2 -0.32 0.13 0.10 -0.04 1.87 1.73 3icfB1 LYS 197 HB3 -0.18 -0.08 0.08 -0.04 1.79 1.57 3icfB1 LYS 197 HG2 -0.12 0.44 0.07 -0.04 1.46 1.81 3icfB1 LYS 197 HG3 -0.11 -0.08 -0.02 -0.04 1.46 1.21 3icfB1 LYS 197 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 3icfB1 LYS 197 HD3 -0.08 -0.03 -0.09 -0.04 1.68 1.43 3icfB1 LYS 197 HE2 -0.05 0.03 0.01 -0.04 2.99 2.94 3icfB1 LYS 197 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 3icfB1 VAL 199 HA 0.15 -0.15 0.38 -0.75 4.13 3.76 3icfB1 VAL 199 HB -0.03 0.06 0.13 -0.04 2.12 2.24 3icfB1 VAL 199 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 3icfB1 VAL 199 HG23 0.13 0.03 0.08 -0.04 0.95 1.15 3icfB1 ASN 200 H -0.08 0.90 -0.34 -0.55 8.53 8.46 3icfB1 ASN 200 HA 0.00 -0.00 0.32 -0.75 4.76 4.32 3icfB1 ASN 200 HB2 -0.05 0.07 0.06 -0.04 2.88 2.92 3icfB1 ASN 200 HB3 -0.03 -0.09 -0.03 -0.04 2.79 2.61 3icfB1 ASN 200 HD21 -0.05 -0.09 0.01 -0.04 7.03 6.87 3icfB1 ASN 200 HD22 -0.06 0.04 -0.03 -0.04 7.74 7.65 3icfB1 ASP 201 H -0.10 0.78 0.19 -0.55 8.40 8.72 3icfB1 ASP 201 HA -0.03 0.10 0.61 -0.75 4.63 4.56 3icfB1 ASP 201 HB2 -0.12 0.17 0.16 -0.04 2.71 2.87 3icfB1 ASP 201 HB3 -0.07 -0.06 0.07 -0.04 2.70 2.60 3icfB1 LEU 202 H -0.10 0.16 -0.16 -0.55 8.37 7.73 3icfB1 LEU 202 HA -0.00 0.22 0.84 -0.75 4.35 4.65 3icfB1 LEU 202 HB2 -0.25 0.06 -0.16 -0.04 1.64 1.26 3icfB1 LEU 202 HB3 -0.24 0.02 -0.17 -0.04 1.64 1.22 3icfB1 LEU 202 HG 0.03 0.01 -0.41 -0.04 1.64 1.23 3icfB1 LEU 202 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.70 3icfB1 LEU 202 HD23 -0.13 -0.02 -0.19 -0.04 0.89 0.51 3icfB1 PHE 203 H -0.07 0.20 0.05 -0.55 8.34 7.97 3icfB1 PHE 203 HA 0.08 0.18 0.41 -0.75 4.62 4.53 3icfB1 PHE 203 HB2 0.09 0.17 0.22 -0.04 3.15 3.59 3icfB1 PHE 203 HB3 -0.17 -0.07 0.07 -0.04 3.06 2.85 3icfB1 PHE 203 HD2 -0.07 0.16 0.01 -0.04 7.28 7.34 3icfB1 PHE 203 HE2 0.08 -0.09 0.02 -0.04 7.38 7.35 3icfB1 PHE 203 HZ 0.09 -0.03 -0.05 -0.04 7.32 7.29 3icfB1 LEU 204 H 0.18 0.45 -0.07 -0.55 8.37 8.39 3icfB1 LEU 204 HA 0.23 0.06 0.63 -0.75 4.35 4.52 3icfB1 LEU 204 HB2 0.08 0.19 0.09 -0.04 1.64 1.96 3icfB1 LEU 204 HB3 0.10 -0.05 0.10 -0.04 1.64 1.74 3icfB1 LEU 204 HG 0.08 0.22 -0.06 -0.04 1.64 1.85 3icfB1 LEU 204 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3icfB1 LEU 204 HD23 -0.19 -0.03 -0.04 -0.04 0.89 0.60 3icfB1 LYS 205 H 0.13 0.20 -0.60 -0.55 8.42 7.59 3icfB1 LYS 205 HA 0.10 0.13 0.76 -0.75 4.32 4.56 3icfB1 LYS 205 HB2 0.05 0.14 -0.07 -0.04 1.87 1.95 3icfB1 LYS 205 HB3 0.04 -0.05 0.11 -0.04 1.79 1.85 3icfB1 LYS 205 HG2 0.03 -0.06 0.02 -0.04 1.46 1.40 3icfB1 LYS 205 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.44 3icfB1 LYS 205 HD2 0.04 -0.05 -0.26 -0.04 1.69 1.38 3icfB1 LYS 205 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 3icfB1 LYS 205 HE2 0.06 -0.00 -0.28 -0.04 2.99 2.73 3icfB1 LYS 205 HE3 0.03 0.21 0.01 -0.04 2.99 3.19 3icfB1 GLY 206 H 0.21 0.25 -0.45 -0.55 8.43 7.90 3icfB1 GLY 206 HA2 0.23 0.04 0.30 -0.51 4.01 4.06 3icfB1 GLY 206 HA3 0.13 -0.02 0.34 -0.51 4.01 3.96 3icfB1 LYS 207 H 0.12 0.56 -0.01 -0.55 8.42 8.54 3icfB1 LYS 207 HA -0.29 0.14 0.82 -0.75 4.32 4.23 3icfB1 LYS 207 HB2 0.03 -0.07 -0.03 -0.04 1.87 1.76 3icfB1 LYS 207 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 3icfB1 LYS 207 HG2 -0.04 -0.03 -0.06 -0.04 1.46 1.29 3icfB1 LYS 207 HG3 0.01 0.09 -0.37 -0.04 1.46 1.15 3icfB1 LYS 207 HD2 0.01 0.17 0.15 -0.04 1.69 1.98 3icfB1 LYS 207 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.56 3icfB1 LYS 207 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 3icfB1 LYS 207 HE3 0.00 0.04 0.06 -0.04 2.99 3.05 3icfB1 TYR 208 H -0.17 0.15 0.10 -0.55 8.29 7.82 3icfB1 TYR 208 HA 0.37 0.16 0.88 -0.75 4.56 5.21 3icfB1 TYR 208 HB2 0.08 0.03 -0.06 -0.04 3.06 3.07 3icfB1 TYR 208 HB3 0.10 -0.04 0.05 -0.04 2.98 3.05 3icfB1 TYR 208 HD2 -0.06 -0.00 -0.11 -0.04 7.15 6.94 3icfB1 TYR 208 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.73 3icfB1 LEU 209 H 0.66 0.10 0.05 -0.55 8.37 8.63 3icfB1 LEU 209 HA 0.17 0.13 0.58 -0.75 4.35 4.48 3icfB1 LEU 209 HB2 0.35 -0.04 0.06 -0.04 1.64 1.97 3icfB1 LEU 209 HB3 0.26 0.03 -0.08 -0.04 1.64 1.80 3icfB1 LEU 209 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 3icfB1 LEU 209 HD13 0.20 -0.01 -0.11 -0.04 0.93 0.97 3icfB1 LEU 209 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.69 3icfB1 PRO 210 HA 0.19 0.09 0.55 -0.51 4.44 4.77 3icfB1 PRO 210 HB2 0.32 -0.16 0.08 -0.04 2.28 2.48 3icfB1 PRO 210 HB3 0.15 0.05 0.13 -0.04 2.02 2.30 3icfB1 PRO 210 HG2 0.37 0.05 0.10 -0.04 2.03 2.51 3icfB1 PRO 210 HG3 0.18 0.10 0.11 -0.04 2.03 2.38 3icfB1 PRO 210 HD2 0.21 0.07 0.22 -0.04 3.68 4.14 3icfB1 PRO 210 HD3 0.15 0.29 0.19 -0.04 3.65 4.24 3icfB1 LYS 211 H 0.15 0.21 0.19 -0.55 8.42 8.41 3icfB1 LYS 211 HA 0.07 0.11 0.39 -0.75 4.32 4.13 3icfB1 LYS 211 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 3icfB1 LYS 211 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.76 3icfB1 LYS 211 HG2 0.18 -0.03 0.04 -0.04 1.46 1.61 3icfB1 LYS 211 HG3 0.22 0.09 0.11 -0.04 1.46 1.84 3icfB1 LYS 211 HD2 0.08 0.14 0.03 -0.04 1.69 1.90 3icfB1 LYS 211 HD3 0.06 -0.05 0.02 -0.04 1.68 1.66 3icfB1 LYS 211 HE2 0.08 -0.00 -0.25 -0.04 2.99 2.78 3icfB1 LYS 211 HE3 0.03 0.03 -0.05 -0.04 2.99 2.97 3icfB1 LYS 212 H -0.01 0.07 -0.29 -0.55 8.42 7.64 3icfB1 LYS 212 HA -0.08 0.10 0.50 -0.75 4.32 4.09 3icfB1 LYS 212 HB2 -0.18 0.05 0.04 -0.04 1.87 1.73 3icfB1 LYS 212 HB3 -0.10 -0.00 0.05 -0.04 1.79 1.69 3icfB1 LYS 212 HG2 -0.21 -0.09 -0.03 -0.04 1.46 1.09 3icfB1 LYS 212 HG3 -0.76 0.07 -0.21 -0.04 1.46 0.52 3icfB1 LYS 212 HD2 -0.31 0.04 -0.05 -0.04 1.69 1.33 3icfB1 LYS 212 HD3 -0.14 -0.00 -0.01 -0.04 1.68 1.48 3icfB1 LYS 212 HE2 -0.05 -0.04 0.00 -0.04 2.99 2.86 3icfB1 LYS 212 HE3 -0.15 0.03 -0.02 -0.04 2.99 2.82 3icfB1 TYR 213 H 0.05 0.28 -0.26 -0.55 8.29 7.81 3icfB1 TYR 213 HA 0.04 0.10 0.54 -0.75 4.56 4.49 3icfB1 TYR 213 HB2 0.13 0.10 0.07 -0.04 3.06 3.32 3icfB1 TYR 213 HB3 0.23 0.05 -0.04 -0.04 2.98 3.17 3icfB1 TYR 213 HD2 0.07 0.01 0.03 -0.04 7.15 7.23 3icfB1 TYR 213 HE2 0.06 0.01 -0.01 -0.04 6.85 6.87 3icfB1 VAL 214 H 0.11 0.36 -0.13 -0.55 8.24 8.03 3icfB1 VAL 214 HA 0.01 0.05 0.36 -0.75 4.13 3.79 3icfB1 VAL 214 HB -0.17 0.06 0.10 -0.04 2.12 2.07 3icfB1 VAL 214 HG13 -0.43 0.00 -0.09 -0.04 0.97 0.42 3icfB1 VAL 214 HG23 -0.28 0.04 -0.08 -0.04 0.95 0.59 3icfB1 ALA 215 H -0.06 0.41 -0.30 -0.55 8.40 7.90 3icfB1 ALA 215 HA -0.12 0.05 0.29 -0.75 4.34 3.81 3icfB1 ALA 215 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 3icfB1 ALA 216 H -0.03 0.41 -0.17 -0.55 8.40 8.07 3icfB1 ALA 216 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 3icfB1 ALA 216 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3icfB1 ILE 217 H 0.06 0.64 -0.19 -0.55 8.25 8.21 3icfB1 ILE 217 HA 0.07 0.03 0.40 -0.75 4.18 3.92 3icfB1 ILE 217 HB 0.11 0.07 0.14 -0.04 1.89 2.17 3icfB1 ILE 217 HG12 0.08 0.01 -0.04 -0.04 1.49 1.50 3icfB1 ILE 217 HG13 0.07 -0.05 -0.02 -0.04 1.21 1.17 3icfB1 ILE 217 HG23 0.22 0.00 -0.21 -0.04 0.93 0.90 3icfB1 ILE 217 HD13 0.28 -0.02 -0.18 -0.04 0.88 0.91 3icfB1 ILE 218 H 0.00 0.76 0.07 -0.55 8.25 8.54 3icfB1 ILE 218 HA 0.37 0.01 0.37 -0.75 4.18 4.18 3icfB1 ILE 218 HB -0.15 0.04 0.12 -0.04 1.89 1.86 3icfB1 ILE 218 HG12 -0.63 -0.03 0.04 -0.04 1.49 0.84 3icfB1 ILE 218 HG13 -0.26 -0.02 0.08 -0.04 1.21 0.97 3icfB1 ILE 218 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.74 3icfB1 ILE 218 HD13 -1.01 0.01 -0.06 -0.04 0.88 -0.22 3icfB1 SER 219 H -0.00 0.63 -0.22 -0.55 8.46 8.32 3icfB1 SER 219 HA 0.01 0.02 0.42 -0.75 4.49 4.18 3icfB1 SER 219 HB2 -0.03 -0.02 0.05 -0.04 3.95 3.91 3icfB1 SER 219 HB3 -0.01 0.08 0.07 -0.04 3.93 4.02 3icfB1 HIS 220 H 0.10 0.51 -0.10 -0.55 8.41 8.37 3icfB1 HIS 220 HA -0.05 0.00 0.50 -0.75 4.63 4.33 3icfB1 HIS 220 HB2 -0.05 0.02 0.13 -0.04 3.26 3.33 3icfB1 HIS 220 HB3 -0.06 0.05 0.13 -0.04 3.20 3.28 3icfB1 HIS 220 HD2 -0.08 -0.04 -0.01 -0.04 6.97 6.79 3icfB1 HIS 220 HE1 -0.07 0.00 0.02 -0.04 7.75 7.66 3icfB1 ALA 221 H 0.00 0.58 -0.08 -0.55 8.40 8.36 3icfB1 ALA 221 HA -0.30 0.05 0.40 -0.75 4.34 3.73 3icfB1 ALA 221 HB3 -0.29 0.02 0.11 -0.04 1.41 1.21 3icfB1 ASP 222 H -0.01 0.54 -0.12 -0.55 8.40 8.26 3icfB1 ASP 222 HA 0.18 0.05 0.36 -0.75 4.63 4.48 3icfB1 ASP 222 HB2 0.07 0.00 0.11 -0.04 2.71 2.85 3icfB1 ASP 222 HB3 0.04 0.04 0.15 -0.04 2.70 2.89 3icfB1 THR 223 H 0.04 0.48 -0.18 -0.55 8.28 8.06 3icfB1 THR 223 HA 0.03 -0.02 0.47 -0.75 4.39 4.12 3icfB1 THR 223 HB 0.07 0.14 0.18 -0.04 4.32 4.67 3icfB1 THR 223 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 3icfB1 LEU 224 H -0.03 0.51 -0.07 -0.55 8.37 8.23 3icfB1 LEU 224 HA -0.05 -0.05 0.52 -0.75 4.35 4.01 3icfB1 LEU 224 HB2 -0.43 0.12 0.20 -0.04 1.64 1.48 3icfB1 LEU 224 HB3 -0.32 0.01 0.03 -0.04 1.64 1.32 3icfB1 LEU 224 HG -0.08 0.16 0.12 -0.04 1.64 1.79 3icfB1 LEU 224 HD13 -0.40 0.00 -0.10 -0.04 0.93 0.39 3icfB1 LEU 224 HD23 -0.04 -0.04 0.05 -0.04 0.89 0.81 3icfB1 PHE 225 H -0.19 0.60 0.03 -0.55 8.34 8.22 3icfB1 PHE 225 HA 0.09 0.02 0.45 -0.75 4.62 4.43 3icfB1 PHE 225 HB2 0.08 0.00 -0.03 -0.04 3.15 3.16 3icfB1 PHE 225 HB3 0.12 0.22 -0.15 -0.04 3.06 3.21 3icfB1 PHE 225 HD2 0.00 0.02 -0.06 -0.04 7.28 7.20 3icfB1 PHE 225 HE2 -0.14 -0.10 -0.02 -0.04 7.38 7.08 3icfB1 PHE 225 HZ 0.18 -0.07 -0.11 -0.04 7.32 7.28 3icfB1 ARG 226 H 0.16 0.34 -0.40 -0.55 8.46 8.01 3icfB1 ARG 226 HA 0.36 0.14 0.52 -0.75 4.34 4.60 3icfB1 ARG 226 HB2 0.06 0.12 0.17 -0.04 1.90 2.20 3icfB1 ARG 226 HB3 -0.03 -0.14 0.06 -0.04 1.80 1.64 3icfB1 ARG 226 HG2 0.17 0.01 0.02 -0.04 1.67 1.83 3icfB1 ARG 226 HG3 0.14 0.27 0.02 -0.04 1.67 2.06 3icfB1 ARG 226 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 3icfB1 ARG 226 HD3 -0.19 -0.06 -0.03 -0.04 3.22 2.90 3icfB1 GLN 227 H 0.09 0.39 -0.18 -0.55 8.47 8.23 3icfB1 GLN 227 HA 0.07 -0.03 0.62 -0.75 4.36 4.27 3icfB1 GLN 227 HB2 0.05 0.25 0.21 -0.04 2.15 2.62 3icfB1 GLN 227 HB3 0.05 -0.11 0.14 -0.04 2.02 2.06 3icfB1 GLN 227 HG2 0.03 -0.12 0.07 -0.04 2.40 2.34 3icfB1 GLN 227 HG3 0.03 0.00 0.02 -0.04 2.39 2.39 3icfB1 GLN 227 HE21 0.01 -0.08 -0.03 -0.04 6.97 6.82 3icfB1 GLN 227 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.59 3icfB1 GLU 228 H 0.19 0.40 -0.58 -0.55 8.60 8.06 3icfB1 GLU 228 HA 0.12 0.01 0.60 -0.75 4.29 4.27 3icfB1 GLU 228 HB2 0.25 0.27 0.23 -0.04 2.09 2.80 3icfB1 GLU 228 HB3 0.19 0.06 0.12 -0.04 1.99 2.31 3icfB1 GLU 228 HG2 0.17 -0.09 0.03 -0.04 2.34 2.41 3icfB1 GLU 228 HG3 0.14 0.04 -0.02 -0.04 2.34 2.46 3icfB1 PRO 229 HA 0.08 0.07 0.59 -0.51 4.44 4.67 3icfB1 PRO 229 HB2 0.04 -0.01 0.13 -0.04 2.28 2.40 3icfB1 PRO 229 HB3 0.05 -0.04 0.18 -0.04 2.02 2.17 3icfB1 PRO 229 HG2 0.05 0.10 0.18 -0.04 2.03 2.31 3icfB1 PRO 229 HG3 0.04 -0.07 0.16 -0.04 2.03 2.12 3icfB1 PRO 229 HD2 0.10 0.08 0.31 -0.04 3.68 4.13 3icfB1 PRO 229 HD3 0.08 0.12 0.28 -0.04 3.65 4.09 3icfB1 SER 230 H 0.00 0.18 0.24 -0.55 8.46 8.33 3icfB1 SER 230 HA -0.09 0.11 0.41 -0.75 4.49 4.16 3icfB1 SER 230 HB2 -0.05 0.15 0.27 -0.04 3.95 4.28 3icfB1 SER 230 HB3 -0.13 -0.05 0.21 -0.04 3.93 3.92 3icfB1 VAL 232 HA 0.01 -0.09 0.34 -0.75 4.13 3.65 3icfB1 VAL 232 HB -0.04 -0.06 0.12 -0.04 2.12 2.10 3icfB1 VAL 232 HG13 -0.19 -0.02 -0.09 -0.04 0.97 0.62 3icfB1 VAL 232 HG23 0.14 0.03 0.03 -0.04 0.95 1.11 3icfB1 GLU 233 H -0.04 0.16 0.17 -0.55 8.60 8.35 3icfB1 GLU 233 HA -0.06 0.25 1.17 -0.75 4.29 4.90 3icfB1 GLU 233 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 3icfB1 GLU 233 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 3icfB1 GLU 233 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.25 3icfB1 GLU 233 HG3 -0.01 0.06 -0.32 -0.04 2.34 2.03 3icfB1 LEU 234 H -0.08 0.63 0.40 -0.55 8.37 8.77 3icfB1 LEU 234 HA -0.12 0.18 0.78 -0.75 4.35 4.43 3icfB1 LEU 234 HB2 -0.16 0.18 0.09 -0.04 1.64 1.71 3icfB1 LEU 234 HB3 -0.10 -0.11 -0.10 -0.04 1.64 1.30 3icfB1 LEU 234 HG -0.27 0.01 -0.09 -0.04 1.64 1.25 3icfB1 LEU 234 HD13 -1.09 0.02 -0.19 -0.04 0.93 -0.37 3icfB1 LEU 234 HD23 -0.34 0.01 -0.21 -0.04 0.89 0.31 3icfB1 GLU 235 H -0.02 0.38 0.23 -0.55 8.60 8.65 3icfB1 GLU 235 HA 0.00 -0.04 0.52 -0.75 4.29 4.02 3icfB1 GLU 235 HB2 -0.00 -0.15 0.21 -0.04 2.09 2.11 3icfB1 GLU 235 HB3 -0.02 0.12 0.01 -0.04 1.99 2.06 3icfB1 GLU 235 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.29 3icfB1 GLU 235 HG3 -0.00 0.08 0.01 -0.04 2.34 2.38 3icfB1 ASN 236 H 0.03 0.10 0.16 -0.55 8.53 8.27 3icfB1 ASN 236 HA 0.03 0.16 0.63 -0.75 4.76 4.82 3icfB1 ASN 236 HB2 0.03 0.29 0.26 -0.04 2.88 3.42 3icfB1 ASN 236 HB3 0.03 0.02 0.01 -0.04 2.79 2.81 3icfB1 ASN 236 HD21 0.03 0.14 0.07 -0.04 7.03 7.23 3icfB1 ASN 236 HD22 0.02 0.66 0.21 -0.04 7.74 8.58 3icfB1 ASN 237 H 0.02 -0.00 0.12 -0.55 8.53 8.12 3icfB1 ASN 237 HA 0.02 0.13 0.41 -0.75 4.76 4.57 3icfB1 ASN 237 HB2 0.00 -0.06 0.11 -0.04 2.88 2.89 3icfB1 ASN 237 HB3 0.00 0.04 0.01 -0.04 2.79 2.80 3icfB1 ASN 237 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 3icfB1 ASN 237 HD22 0.01 0.04 0.06 -0.04 7.74 7.80 3icfB1 SER 238 H 0.01 0.01 -0.25 -0.55 8.46 7.69 3icfB1 SER 238 HA 0.01 0.10 0.41 -0.75 4.49 4.26 3icfB1 SER 238 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 3icfB1 SER 238 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 3icfB1 THR 239 H 0.02 0.10 -0.60 -0.55 8.28 7.25 3icfB1 THR 239 HA 0.02 0.16 0.90 -0.75 4.39 4.72 3icfB1 THR 239 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 3icfB1 THR 239 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.08 3icfB1 PRO 240 HA 0.04 0.17 0.18 -0.51 4.44 4.32 3icfB1 PRO 240 HB2 0.06 0.02 0.03 -0.04 2.28 2.34 3icfB1 PRO 240 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 3icfB1 PRO 240 HG2 0.03 -0.06 0.09 -0.04 2.03 2.04 3icfB1 PRO 240 HG3 0.03 0.01 0.07 -0.04 2.03 2.09 3icfB1 PRO 240 HD2 0.02 0.05 0.15 -0.04 3.68 3.87 3icfB1 PRO 240 HD3 0.02 0.22 -0.07 -0.04 3.65 3.79 3icfB1 ASP 241 H 0.02 0.03 -0.15 -0.55 8.40 7.75 3icfB1 ASP 241 HA -0.01 0.15 0.31 -0.75 4.63 4.32 3icfB1 ASP 241 HB2 -0.02 0.01 0.18 -0.04 2.71 2.84 3icfB1 ASP 241 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 3icfB1 VAL 242 H 0.02 0.50 -0.36 -0.55 8.24 7.84 3icfB1 VAL 242 HA 0.01 0.27 0.96 -0.75 4.13 4.61 3icfB1 VAL 242 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 3icfB1 VAL 242 HG13 0.07 -0.02 -0.23 -0.04 0.97 0.75 3icfB1 VAL 242 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.91 3icfB1 LYS 243 H -0.08 0.57 0.23 -0.55 8.42 8.58 3icfB1 LYS 243 HA -0.08 0.15 0.73 -0.75 4.32 4.37 3icfB1 LYS 243 HB2 -0.25 -0.03 0.06 -0.04 1.87 1.62 3icfB1 LYS 243 HB3 -0.55 0.01 0.19 -0.04 1.79 1.41 3icfB1 LYS 243 HG2 -0.19 0.03 -0.37 -0.04 1.46 0.88 3icfB1 LYS 243 HG3 -0.18 -0.04 -0.08 -0.04 1.46 1.12 3icfB1 LYS 243 HD2 -0.96 0.05 -0.06 -0.04 1.69 0.67 3icfB1 LYS 243 HD3 -0.30 -0.04 -0.12 -0.04 1.68 1.19 3icfB1 LYS 243 HE2 -0.50 -0.06 -0.06 -0.04 2.99 2.33 3icfB1 LYS 243 HE3 -0.30 -0.01 -0.04 -0.04 2.99 2.60 3icfB1 ILE 244 H -0.02 0.58 0.29 -0.55 8.25 8.55 3icfB1 ILE 244 HA 0.02 0.24 0.92 -0.75 4.18 4.61 3icfB1 ILE 244 HB 0.02 -0.05 0.13 -0.04 1.89 1.94 3icfB1 ILE 244 HG12 0.06 0.04 -0.12 -0.04 1.49 1.42 3icfB1 ILE 244 HG13 0.03 0.07 -0.30 -0.04 1.21 0.97 3icfB1 ILE 244 HG23 0.00 -0.02 -0.28 -0.04 0.93 0.60 3icfB1 ILE 244 HD13 0.02 -0.03 -0.22 -0.04 0.88 0.61 3icfB1 SER 245 H -0.14 0.67 0.19 -0.55 8.46 8.63 3icfB1 SER 245 HA -0.24 0.23 0.99 -0.75 4.49 4.72 3icfB1 SER 245 HB2 -0.86 0.01 0.05 -0.04 3.95 3.11 3icfB1 SER 245 HB3 -0.44 -0.04 -0.11 -0.04 3.93 3.29 3icfB1 VAL 246 H -0.30 0.42 0.21 -0.55 8.24 8.02 3icfB1 VAL 246 HA -0.21 0.23 1.01 -0.75 4.13 4.41 3icfB1 VAL 246 HB -0.21 -0.04 0.08 -0.04 2.12 1.91 3icfB1 VAL 246 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 3icfB1 VAL 246 HG23 0.02 -0.00 -0.23 -0.04 0.95 0.69 3icfB1 CYS 247 H -0.41 0.87 0.40 -0.55 8.50 8.82 3icfB1 CYS 247 HA -0.22 0.18 0.83 -0.75 4.58 4.62 3icfB1 CYS 247 HB2 -1.38 -0.01 0.04 -0.04 2.97 1.58 3icfB1 CYS 247 HB3 -0.28 -0.00 0.08 -0.04 2.97 2.73 3icfB1 GLY 248 H -0.07 0.09 -0.07 -0.55 8.43 7.84 3icfB1 GLY 248 HA2 -0.00 0.19 0.72 -0.51 4.01 4.41 3icfB1 GLY 248 HA3 -0.03 0.26 0.34 -0.51 4.01 4.07 3icfB1 ASP 249 H -0.09 0.11 0.20 -0.55 8.40 8.06 3icfB1 ASP 249 HA -0.17 0.30 0.35 -0.75 4.63 4.36 3icfB1 ASP 249 HB2 -0.88 -0.12 0.06 -0.04 2.71 1.73 3icfB1 ASP 249 HB3 -0.49 0.03 0.07 -0.04 2.70 2.27 3icfB1 THR 250 H -0.13 0.20 0.27 -0.55 8.28 8.07 3icfB1 THR 250 HA 0.04 0.29 0.68 -0.75 4.39 4.64 3icfB1 THR 250 HB 0.11 -0.16 0.04 -0.04 4.32 4.27 3icfB1 THR 250 HG23 0.33 0.11 -0.10 -0.04 1.22 1.52 3icfB1 HIS 251 H -0.15 0.46 0.42 -0.55 8.41 8.60 3icfB1 HIS 251 HA 0.01 0.10 -0.02 -0.75 4.63 3.96 3icfB1 HIS 251 HB2 0.19 -0.07 -0.18 -0.04 3.26 3.16 3icfB1 HIS 251 HB3 0.14 0.03 0.16 -0.04 3.20 3.48 3icfB1 HIS 251 HD2 -0.09 0.33 0.01 -0.04 6.97 7.17 3icfB1 HIS 251 HE1 -0.07 0.03 0.02 -0.04 7.75 7.69 3icfB1 GLY 252 H 0.09 0.38 -0.24 -0.55 8.43 8.12 3icfB1 GLY 252 HA2 0.12 0.05 0.12 -0.51 4.01 3.79 3icfB1 GLY 252 HA3 0.15 -0.04 0.02 -0.51 4.01 3.63 3icfB1 GLN 253 H 0.17 0.56 -0.26 -0.55 8.47 8.38 3icfB1 GLN 253 HA 0.26 0.05 0.84 -0.75 4.36 4.76 3icfB1 GLN 253 HB2 0.16 0.16 0.24 -0.04 2.15 2.67 3icfB1 GLN 253 HB3 0.16 -0.11 0.14 -0.04 2.02 2.17 3icfB1 GLN 253 HG2 0.19 -0.08 0.02 -0.04 2.40 2.49 3icfB1 GLN 253 HG3 0.21 0.26 -0.08 -0.04 2.39 2.74 3icfB1 GLN 253 HE21 0.19 0.13 -0.29 -0.04 6.97 6.96 3icfB1 GLN 253 HE22 0.17 -0.12 0.03 -0.04 7.69 7.74 3icfB1 PHE 254 H 0.34 0.28 -0.10 -0.55 8.34 8.31 3icfB1 PHE 254 HA -0.06 0.07 0.22 -0.75 4.62 4.10 3icfB1 PHE 254 HB2 0.07 0.04 0.09 -0.04 3.15 3.30 3icfB1 PHE 254 HB3 -0.36 0.02 0.10 -0.04 3.06 2.78 3icfB1 PHE 254 HD2 -0.36 0.00 -0.13 -0.04 7.28 6.75 3icfB1 PHE 254 HE2 -0.02 0.06 -0.09 -0.04 7.38 7.30 3icfB1 PHE 254 HZ 0.17 0.06 0.02 -0.04 7.32 7.52 3icfB1 TYR 255 H 0.09 0.10 -0.17 -0.55 8.29 7.76 3icfB1 TYR 255 HA -0.32 0.09 0.32 -0.75 4.56 3.89 3icfB1 TYR 255 HB2 -0.19 -0.02 0.02 -0.04 3.06 2.83 3icfB1 TYR 255 HB3 -0.12 0.13 -0.01 -0.04 2.98 2.95 3icfB1 TYR 255 HD2 -0.52 -0.05 0.07 -0.04 7.15 6.61 3icfB1 TYR 255 HE2 -0.57 0.02 0.03 -0.04 6.85 6.30 3icfB1 ASP 256 H 0.08 0.19 -0.27 -0.55 8.40 7.84 3icfB1 ASP 256 HA 0.11 0.09 0.66 -0.75 4.63 4.73 3icfB1 ASP 256 HB2 0.18 0.13 0.13 -0.04 2.71 3.11 3icfB1 ASP 256 HB3 0.35 0.07 0.00 -0.04 2.70 3.08 3icfB1 VAL 257 H 0.02 0.48 0.01 -0.55 8.24 8.20 3icfB1 VAL 257 HA -0.07 0.10 0.48 -0.75 4.13 3.88 3icfB1 VAL 257 HB -0.08 0.07 0.13 -0.04 2.12 2.21 3icfB1 VAL 257 HG13 0.06 0.00 -0.10 -0.04 0.97 0.88 3icfB1 VAL 257 HG23 0.03 0.05 0.00 -0.04 0.95 0.99 3icfB1 LEU 258 H -0.28 0.51 -0.18 -0.55 8.37 7.88 3icfB1 LEU 258 HA 0.02 0.05 0.30 -0.75 4.35 3.97 3icfB1 LEU 258 HB2 -0.37 0.08 0.09 -0.04 1.64 1.40 3icfB1 LEU 258 HB3 -0.24 -0.02 -0.07 -0.04 1.64 1.27 3icfB1 LEU 258 HG -1.28 0.12 -0.01 -0.04 1.64 0.43 3icfB1 LEU 258 HD13 -0.62 -0.01 -0.07 -0.04 0.93 0.19 3icfB1 LEU 258 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.50 3icfB1 ASN 259 H -0.10 0.36 -0.23 -0.55 8.53 8.01 3icfB1 ASN 259 HA -0.08 -0.01 0.53 -0.75 4.76 4.44 3icfB1 ASN 259 HB2 -0.01 0.10 0.20 -0.04 2.88 3.13 3icfB1 ASN 259 HB3 -0.00 0.12 0.18 -0.04 2.79 3.05 3icfB1 ASN 259 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.93 3icfB1 ASN 259 HD22 0.16 0.09 -0.08 -0.04 7.74 7.87 3icfB1 LEU 260 H -0.23 0.95 -0.06 -0.55 8.37 8.49 3icfB1 LEU 260 HA -0.69 -0.04 0.38 -0.75 4.35 3.24 3icfB1 LEU 260 HB2 -0.55 0.03 0.08 -0.04 1.64 1.17 3icfB1 LEU 260 HB3 -0.42 0.26 0.15 -0.04 1.64 1.59 3icfB1 LEU 260 HG -0.34 -0.04 -0.06 -0.04 1.64 1.16 3icfB1 LEU 260 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 3icfB1 LEU 260 HD23 -0.23 -0.01 -0.34 -0.04 0.89 0.26 3icfB1 PHE 261 H -0.10 0.37 -0.46 -0.55 8.34 7.60 3icfB1 PHE 261 HA -0.01 0.16 0.38 -0.75 4.62 4.40 3icfB1 PHE 261 HB2 -0.11 0.10 0.10 -0.04 3.15 3.21 3icfB1 PHE 261 HB3 -0.09 -0.10 -0.09 -0.04 3.06 2.74 3icfB1 PHE 261 HD2 -0.20 0.09 -0.11 -0.04 7.28 7.02 3icfB1 PHE 261 HE2 -0.47 -0.03 -0.10 -0.04 7.38 6.75 3icfB1 PHE 261 HZ -0.11 -0.02 -0.09 -0.04 7.32 7.06 3icfB1 ARG 262 H -0.03 0.29 -0.23 -0.55 8.46 7.93 3icfB1 ARG 262 HA 0.01 0.01 0.39 -0.75 4.34 4.00 3icfB1 ARG 262 HB2 -0.03 -0.06 0.04 -0.04 1.90 1.81 3icfB1 ARG 262 HB3 -0.05 0.06 0.21 -0.04 1.80 1.97 3icfB1 ARG 262 HG2 -0.04 0.00 -0.17 -0.04 1.67 1.42 3icfB1 ARG 262 HG3 -0.03 -0.08 -0.03 -0.04 1.67 1.49 3icfB1 ARG 262 HD2 -0.06 -0.04 0.06 -0.04 3.22 3.13 3icfB1 ARG 262 HD3 -0.10 0.08 -0.09 -0.04 3.22 3.07 3icfB1 LYS 263 H -0.21 0.60 0.06 -0.55 8.42 8.32 3icfB1 LYS 263 HA -0.18 -0.02 0.54 -0.75 4.32 3.90 3icfB1 LYS 263 HB2 -0.57 0.16 0.11 -0.04 1.87 1.53 3icfB1 LYS 263 HB3 -1.31 0.04 -0.10 -0.04 1.79 0.38 3icfB1 LYS 263 HG2 -0.21 -0.04 0.04 -0.04 1.46 1.21 3icfB1 LYS 263 HG3 -0.21 -0.05 0.01 -0.04 1.46 1.16 3icfB1 LYS 263 HD2 -0.32 -0.03 -0.01 -0.04 1.69 1.29 3icfB1 LYS 263 HD3 -0.58 0.05 -0.06 -0.04 1.68 1.04 3icfB1 LYS 263 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.87 3icfB1 LYS 263 HE3 0.01 -0.09 0.05 -0.04 2.99 2.91 3icfB1 PHE 264 H -0.23 0.58 -0.13 -0.55 8.34 8.01 3icfB1 PHE 264 HA 0.13 0.09 0.51 -0.75 4.62 4.60 3icfB1 PHE 264 HB2 0.22 0.14 0.01 -0.04 3.15 3.47 3icfB1 PHE 264 HB3 0.33 -0.06 0.02 -0.04 3.06 3.31 3icfB1 PHE 264 HD2 -0.01 0.07 -0.10 -0.04 7.28 7.19 3icfB1 PHE 264 HE2 -0.19 -0.04 -0.18 -0.04 7.38 6.93 3icfB1 PHE 264 HZ 0.24 0.04 -0.48 -0.04 7.32 7.08 3icfB1 GLY 265 H 0.18 0.28 -0.43 -0.55 8.43 7.92 3icfB1 GLY 265 HA2 0.15 -0.08 0.28 -0.51 4.01 3.85 3icfB1 GLY 265 HA3 0.30 0.14 0.71 -0.51 4.01 4.65 3icfB1 LYS 266 H 0.09 0.01 0.09 -0.55 8.42 8.06 3icfB1 LYS 266 HA -0.04 0.11 0.51 -0.75 4.32 4.14 3icfB1 LYS 266 HB2 -0.02 -0.06 0.08 -0.04 1.87 1.83 3icfB1 LYS 266 HB3 -0.05 0.05 -0.03 -0.04 1.79 1.72 3icfB1 LYS 266 HG2 -0.14 -0.03 -0.02 -0.04 1.46 1.23 3icfB1 LYS 266 HG3 -0.13 -0.03 0.02 -0.04 1.46 1.28 3icfB1 LYS 266 HD2 -0.34 -0.21 0.22 -0.04 1.69 1.32 3icfB1 LYS 266 HD3 -0.50 0.13 0.09 -0.04 1.68 1.35 3icfB1 LYS 266 HE2 -0.37 -0.00 0.01 -0.04 2.99 2.59 3icfB1 LYS 266 HE3 -1.11 0.01 -0.00 -0.04 2.99 1.84 3icfB1 VAL 267 H -0.24 0.02 0.13 -0.55 8.24 7.60 3icfB1 VAL 267 HA 0.06 0.39 0.69 -0.75 4.13 4.52 3icfB1 VAL 267 HB 0.22 0.07 0.13 -0.04 2.12 2.50 3icfB1 VAL 267 HG13 -0.29 -0.04 0.07 -0.04 0.97 0.67 3icfB1 VAL 267 HG23 -0.25 0.01 -0.13 -0.04 0.95 0.54 3icfB1 GLY 268 H -0.02 0.64 0.31 -0.55 8.43 8.81 3icfB1 GLY 268 HA2 -0.28 0.07 0.51 -0.51 4.01 3.81 3icfB1 GLY 268 HA3 -0.03 -0.00 0.25 -0.51 4.01 3.71 3icfB1 PRO 269 HA 0.08 0.15 0.51 -0.51 4.44 4.67 3icfB1 PRO 269 HB2 0.05 0.02 -0.01 -0.04 2.28 2.31 3icfB1 PRO 269 HB3 0.06 0.03 0.10 -0.04 2.02 2.18 3icfB1 PRO 269 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 3icfB1 PRO 269 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 3icfB1 PRO 269 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 3icfB1 PRO 269 HD3 0.07 0.14 0.21 -0.04 3.65 4.04 3icfB1 LYS 270 H 0.07 0.07 -0.21 -0.55 8.42 7.78 3icfB1 LYS 270 HA 0.05 0.19 0.81 -0.75 4.32 4.62 3icfB1 LYS 270 HB2 0.06 -0.01 0.04 -0.04 1.87 1.93 3icfB1 LYS 270 HB3 0.02 0.13 0.22 -0.04 1.79 2.12 3icfB1 LYS 270 HG2 0.04 -0.12 -0.06 -0.04 1.46 1.28 3icfB1 LYS 270 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 3icfB1 LYS 270 HD2 0.01 0.22 0.06 -0.04 1.69 1.95 3icfB1 LYS 270 HD3 0.03 0.00 -0.12 -0.04 1.68 1.55 3icfB1 LYS 270 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3icfB1 LYS 270 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 3icfB1 HIS 271 H 0.14 0.36 -0.50 -0.55 8.41 7.86 3icfB1 HIS 271 HA 0.02 0.25 0.98 -0.75 4.63 5.13 3icfB1 HIS 271 HB2 0.05 -0.10 -0.41 -0.04 3.26 2.77 3icfB1 HIS 271 HB3 0.11 0.01 0.13 -0.04 3.20 3.41 3icfB1 HIS 271 HD2 -0.12 0.31 -0.37 -0.04 6.97 6.74 3icfB1 HIS 271 HE1 0.16 0.27 -0.12 -0.04 7.75 8.02 3icfB1 THR 272 H 0.17 0.30 0.21 -0.55 8.28 8.42 3icfB1 THR 272 HA 0.25 0.32 0.81 -0.75 4.39 5.02 3icfB1 THR 272 HB 0.15 -0.06 0.10 -0.04 4.32 4.46 3icfB1 THR 272 HG23 0.35 -0.03 -0.29 -0.04 1.22 1.21 3icfB1 TYR 273 H 0.32 0.49 0.34 -0.55 8.29 8.89 3icfB1 TYR 273 HA 0.03 0.19 0.89 -0.75 4.56 4.92 3icfB1 TYR 273 HB2 0.23 -0.02 0.11 -0.04 3.06 3.33 3icfB1 TYR 273 HB3 0.02 -0.05 -0.14 -0.04 2.98 2.77 3icfB1 TYR 273 HD2 -0.09 0.01 -0.22 -0.04 7.15 6.80 3icfB1 TYR 273 HE2 -0.35 0.02 -0.31 -0.04 6.85 6.17 3icfB1 LEU 274 H -0.13 0.59 0.28 -0.55 8.37 8.57 3icfB1 LEU 274 HA -0.09 0.34 0.84 -0.75 4.35 4.68 3icfB1 LEU 274 HB2 0.03 0.00 -0.14 -0.04 1.64 1.49 3icfB1 LEU 274 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.63 3icfB1 LEU 274 HG -0.04 -0.04 -0.51 -0.04 1.64 1.01 3icfB1 LEU 274 HD13 0.05 0.05 -0.43 -0.04 0.93 0.56 3icfB1 LEU 274 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 3icfB1 PHE 275 H -0.03 0.47 0.23 -0.55 8.34 8.45 3icfB1 PHE 275 HA -0.05 0.20 0.85 -0.75 4.62 4.87 3icfB1 PHE 275 HB2 -0.30 0.00 0.14 -0.04 3.15 2.95 3icfB1 PHE 275 HB3 0.06 -0.04 -0.08 -0.04 3.06 2.96 3icfB1 PHE 275 HD2 -0.26 0.08 -0.13 -0.04 7.28 6.92 3icfB1 PHE 275 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.21 3icfB1 PHE 275 HZ -0.49 0.03 -0.12 -0.04 7.32 6.69 3icfB1 ASN 276 H 0.02 0.54 0.06 -0.55 8.53 8.60 3icfB1 ASN 276 HA 0.06 0.10 0.35 -0.75 4.76 4.51 3icfB1 ASN 276 HB2 0.00 0.02 -0.03 -0.04 2.88 2.83 3icfB1 ASN 276 HB3 0.04 -0.07 0.18 -0.04 2.79 2.89 3icfB1 ASN 276 HD21 0.03 0.12 0.10 -0.04 7.03 7.24 3icfB1 ASN 276 HD22 0.03 -0.07 -0.16 -0.04 7.74 7.50 3icfB1 GLY 277 H 0.20 0.08 -0.62 -0.55 8.43 7.55 3icfB1 GLY 277 HA2 0.06 0.10 0.26 -0.51 4.01 3.91 3icfB1 GLY 277 HA3 -0.19 0.18 -0.11 -0.51 4.01 3.38 3icfB1 ASP 278 H -0.48 0.05 0.18 -0.55 8.40 7.60 3icfB1 ASP 278 HA -0.43 0.01 0.38 -0.75 4.63 3.83 3icfB1 ASP 278 HB2 -0.28 0.18 -0.09 -0.04 2.71 2.49 3icfB1 ASP 278 HB3 -1.36 -0.04 0.31 -0.04 2.70 1.56 3icfB1 PHE 279 H -0.40 0.14 -0.19 -0.55 8.34 7.33 3icfB1 PHE 279 HA -0.12 -0.10 0.95 -0.75 4.62 4.60 3icfB1 PHE 279 HB2 -0.13 -0.04 0.02 -0.04 3.15 2.95 3icfB1 PHE 279 HB3 0.16 0.13 -0.07 -0.04 3.06 3.24 3icfB1 PHE 279 HD2 -0.08 -0.05 -0.20 -0.04 7.28 6.91 3icfB1 PHE 279 HE2 0.00 0.07 -0.04 -0.04 7.38 7.38 3icfB1 PHE 279 HZ 0.34 0.10 -0.05 -0.04 7.32 7.67 3icfB1 VAL 280 H -0.60 0.08 -0.05 -0.55 8.24 7.13 3icfB1 VAL 280 HA -0.19 0.15 0.90 -0.75 4.13 4.24 3icfB1 VAL 280 HB -0.88 -0.15 0.10 -0.04 2.12 1.16 3icfB1 VAL 280 HG13 -0.91 0.04 -0.13 -0.04 0.97 -0.07 3icfB1 VAL 280 HG23 -0.58 0.01 -0.12 -0.04 0.95 0.22 3icfB1 ASP 281 H 0.03 0.01 0.05 -0.55 8.40 7.93 3icfB1 ASP 281 HA 0.18 -0.07 0.31 -0.75 4.63 4.30 3icfB1 ASP 281 HB2 0.57 0.24 0.31 -0.04 2.71 3.79 3icfB1 ASP 281 HB3 0.35 0.11 0.12 -0.04 2.70 3.23 3icfB1 ARG 282 H 0.16 0.66 0.29 -0.55 8.46 9.01 3icfB1 ARG 282 HA 0.06 0.05 0.46 -0.75 4.34 4.16 3icfB1 ARG 282 HB2 -0.01 0.09 0.22 -0.04 1.90 2.16 3icfB1 ARG 282 HB3 -0.09 -0.05 0.09 -0.04 1.80 1.72 3icfB1 ARG 282 HG2 0.11 0.04 0.03 -0.04 1.67 1.81 3icfB1 ARG 282 HG3 -0.23 0.03 -0.23 -0.04 1.67 1.20 3icfB1 ARG 282 HD2 -0.21 -0.01 -0.01 -0.04 3.22 2.94 3icfB1 ARG 282 HD3 -0.10 -0.01 0.02 -0.04 3.22 3.09 3icfB1 GLY 283 H 0.14 0.60 0.17 -0.55 8.43 8.79 3icfB1 GLY 283 HA2 0.11 -0.02 0.53 -0.51 4.01 4.12 3icfB1 GLY 283 HA3 0.19 0.23 0.28 -0.51 4.01 4.20 3icfB1 SER 284 H 0.11 0.18 0.24 -0.55 8.46 8.44 3icfB1 SER 284 HA -0.03 0.09 0.33 -0.75 4.49 4.14 3icfB1 SER 284 HB2 -0.95 0.01 0.12 -0.04 3.95 3.09 3icfB1 SER 284 HB3 -0.56 -0.04 0.17 -0.04 3.93 3.46 3icfB1 TRP 285 H 0.41 0.45 -0.10 -0.55 7.97 8.19 3icfB1 TRP 285 HA -0.02 0.21 0.86 -0.75 4.62 4.91 3icfB1 TRP 285 HB2 0.13 -0.09 0.18 -0.04 3.23 3.40 3icfB1 TRP 285 HB3 -0.12 -0.09 0.23 -0.04 3.23 3.20 3icfB1 TRP 285 HD1 -0.04 -0.01 0.07 -0.04 7.22 7.20 3icfB1 TRP 285 HE1 0.22 0.07 0.02 -0.04 10.20 10.47 3icfB1 TRP 285 HE3 0.01 0.02 0.15 -0.04 7.59 7.73 3icfB1 TRP 285 HZ2 0.05 0.00 -0.02 -0.04 7.44 7.43 3icfB1 TRP 285 HZ3 -0.56 0.06 0.03 -0.04 7.13 6.61 3icfB1 TRP 285 HH2 -0.03 0.24 -0.00 -0.04 7.19 7.36 3icfB1 SER 286 H 0.10 0.34 -0.21 -0.55 8.46 8.14 3icfB1 SER 286 HA 0.04 0.08 0.51 -0.75 4.49 4.37 3icfB1 SER 286 HB2 0.24 0.03 0.05 -0.04 3.95 4.23 3icfB1 SER 286 HB3 -0.08 -0.02 0.04 -0.04 3.93 3.83 3icfB1 CYS 287 H 0.04 0.17 -0.19 -0.55 8.50 7.97 3icfB1 CYS 287 HA 0.03 0.11 0.43 -0.75 4.58 4.39 3icfB1 CYS 287 HB2 -0.01 0.02 0.01 -0.04 2.97 2.95 3icfB1 CYS 287 HB3 0.21 0.04 -0.06 -0.04 2.97 3.12 3icfB1 GLU 288 H -0.20 0.10 -0.30 -0.55 8.60 7.66 3icfB1 GLU 288 HA -0.75 0.06 0.35 -0.75 4.29 3.19 3icfB1 GLU 288 HB2 -0.67 0.06 0.13 -0.04 2.09 1.57 3icfB1 GLU 288 HB3 -1.97 0.03 0.05 -0.04 1.99 0.06 3icfB1 GLU 288 HG2 -0.70 0.09 0.07 -0.04 2.34 1.76 3icfB1 GLU 288 HG3 -1.91 0.01 0.03 -0.04 2.34 0.43 3icfB1 VAL 289 H -0.08 0.44 -0.11 -0.55 8.24 7.95 3icfB1 VAL 289 HA -0.08 0.07 0.56 -0.75 4.13 3.93 3icfB1 VAL 289 HB -0.27 0.08 -0.13 -0.04 2.12 1.76 3icfB1 VAL 289 HG13 -0.30 -0.02 -0.06 -0.04 0.97 0.55 3icfB1 VAL 289 HG23 0.05 -0.02 0.09 -0.04 0.95 1.03 3icfB1 ALA 290 H -0.09 0.57 -0.10 -0.55 8.40 8.24 3icfB1 ALA 290 HA -0.05 0.02 0.35 -0.75 4.34 3.90 3icfB1 ALA 290 HB3 -0.12 0.02 0.07 -0.04 1.41 1.34 3icfB1 LEU 291 H 0.02 0.45 -0.33 -0.55 8.37 7.95 3icfB1 LEU 291 HA 0.16 0.03 0.33 -0.75 4.35 4.12 3icfB1 LEU 291 HB2 0.25 0.07 0.10 -0.04 1.64 2.02 3icfB1 LEU 291 HB3 0.30 -0.03 -0.05 -0.04 1.64 1.82 3icfB1 LEU 291 HG 0.32 0.11 0.02 -0.04 1.64 2.06 3icfB1 LEU 291 HD13 0.26 -0.04 -0.10 -0.04 0.93 1.01 3icfB1 LEU 291 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.97 3icfB1 LEU 292 H 0.15 0.50 0.01 -0.55 8.37 8.48 3icfB1 LEU 292 HA 0.13 0.02 0.55 -0.75 4.35 4.29 3icfB1 LEU 292 HB2 0.32 0.06 0.18 -0.04 1.64 2.16 3icfB1 LEU 292 HB3 0.09 0.06 0.16 -0.04 1.64 1.91 3icfB1 LEU 292 HG 0.08 0.00 -0.14 -0.04 1.64 1.55 3icfB1 LEU 292 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3icfB1 LEU 292 HD23 0.21 -0.01 -0.05 -0.04 0.89 1.00 3icfB1 PHE 293 H 0.04 0.61 -0.16 -0.55 8.34 8.28 3icfB1 PHE 293 HA -0.35 -0.01 0.28 -0.75 4.62 3.79 3icfB1 PHE 293 HB2 -0.15 0.10 0.11 -0.04 3.15 3.17 3icfB1 PHE 293 HB3 0.13 0.01 -0.03 -0.04 3.06 3.13 3icfB1 PHE 293 HD2 -0.53 -0.07 -0.12 -0.04 7.28 6.51 3icfB1 PHE 293 HE2 -0.24 -0.02 -0.08 -0.04 7.38 7.00 3icfB1 PHE 293 HZ -1.02 0.01 -0.06 -0.04 7.32 6.21 3icfB1 TYR 294 H 0.37 0.56 -0.14 -0.55 8.29 8.53 3icfB1 TYR 294 HA 0.19 0.05 0.40 -0.75 4.56 4.45 3icfB1 TYR 294 HB2 0.20 0.01 0.10 -0.04 3.06 3.33 3icfB1 TYR 294 HB3 0.13 -0.01 -0.07 -0.04 2.98 2.99 3icfB1 TYR 294 HD2 0.27 -0.12 -0.14 -0.04 7.15 7.12 3icfB1 TYR 294 HE2 0.36 -0.02 -0.03 -0.04 6.85 7.12 3icfB1 CYS 295 H 0.16 0.70 -0.07 -0.55 8.50 8.75 3icfB1 CYS 295 HA -0.00 -0.03 0.43 -0.75 4.58 4.23 3icfB1 CYS 295 HB2 0.06 0.13 0.25 -0.04 2.97 3.37 3icfB1 CYS 295 HB3 0.03 -0.06 -0.03 -0.04 2.97 2.87 3icfB1 LEU 296 H -0.15 0.76 -0.10 -0.55 8.37 8.33 3icfB1 LEU 296 HA -0.18 -0.07 0.37 -0.75 4.35 3.71 3icfB1 LEU 296 HB2 -0.99 0.16 0.10 -0.04 1.64 0.87 3icfB1 LEU 296 HB3 -0.99 -0.02 -0.04 -0.04 1.64 0.55 3icfB1 LEU 296 HG -0.25 0.07 -0.01 -0.04 1.64 1.41 3icfB1 LEU 296 HD13 -0.46 -0.02 -0.13 -0.04 0.93 0.27 3icfB1 LEU 296 HD23 -0.25 -0.03 -0.02 -0.04 0.89 0.55 3icfB1 LYS 297 H -0.25 0.71 -0.12 -0.55 8.42 8.20 3icfB1 LYS 297 HA -0.04 0.10 0.32 -0.75 4.32 3.94 3icfB1 LYS 297 HB2 0.16 0.00 0.03 -0.04 1.87 2.02 3icfB1 LYS 297 HB3 -0.17 0.07 0.09 -0.04 1.79 1.74 3icfB1 LYS 297 HG2 -1.37 -0.04 -0.02 -0.04 1.46 -0.01 3icfB1 LYS 297 HG3 -0.50 -0.04 -0.17 -0.04 1.46 0.70 3icfB1 LYS 297 HD2 -0.10 0.00 0.08 -0.04 1.69 1.63 3icfB1 LYS 297 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 3icfB1 LYS 297 HE2 -0.53 -0.09 -0.01 -0.04 2.99 2.32 3icfB1 LYS 297 HE3 -0.27 -0.11 0.18 -0.04 2.99 2.74 3icfB1 ILE 298 H -0.19 0.45 -0.26 -0.55 8.25 7.70 3icfB1 ILE 298 HA -0.39 0.02 0.44 -0.75 4.18 3.49 3icfB1 ILE 298 HB -0.21 0.15 0.16 -0.04 1.89 1.96 3icfB1 ILE 298 HG12 -0.77 -0.08 -0.09 -0.04 1.49 0.51 3icfB1 ILE 298 HG13 -0.29 0.12 -0.01 -0.04 1.21 1.00 3icfB1 ILE 298 HG23 -0.37 -0.04 -0.13 -0.04 0.93 0.34 3icfB1 ILE 298 HD13 -0.07 -0.03 -0.03 -0.04 0.88 0.70 3icfB1 LEU 299 H -0.21 0.58 -0.05 -0.55 8.37 8.14 3icfB1 LEU 299 HA -0.26 -0.01 0.45 -0.75 4.35 3.79 3icfB1 LEU 299 HB2 -0.21 0.03 0.01 -0.04 1.64 1.43 3icfB1 LEU 299 HB3 -0.35 0.02 0.06 -0.04 1.64 1.33 3icfB1 LEU 299 HG -0.81 0.01 -0.15 -0.04 1.64 0.65 3icfB1 LEU 299 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.72 3icfB1 LEU 299 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.52 3icfB1 HIS 300 H -0.15 0.82 -0.09 -0.55 8.41 8.45 3icfB1 HIS 300 HA -0.04 0.09 0.77 -0.75 4.63 4.69 3icfB1 HIS 300 HB2 -0.01 0.09 0.03 -0.04 3.26 3.33 3icfB1 HIS 300 HB3 0.01 -0.12 -0.01 -0.04 3.20 3.05 3icfB1 HIS 300 HD2 -0.13 0.01 -0.06 -0.04 6.97 6.74 3icfB1 HIS 300 HE1 -0.02 -0.09 -0.05 -0.04 7.75 7.55 3icfB1 PRO 301 HA -0.17 0.25 0.47 -0.51 4.44 4.48 3icfB1 PRO 301 HB2 -0.07 -0.05 0.05 -0.04 2.28 2.17 3icfB1 PRO 301 HB3 -0.15 0.10 0.16 -0.04 2.02 2.09 3icfB1 PRO 301 HG2 -0.04 -0.10 0.05 -0.04 2.03 1.90 3icfB1 PRO 301 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 3icfB1 PRO 301 HD2 -0.06 0.01 0.00 -0.04 3.68 3.59 3icfB1 PRO 301 HD3 -0.14 0.39 -0.45 -0.04 3.65 3.41 3icfB1 ASN 302 H 0.01 0.01 -0.42 -0.55 8.53 7.58 3icfB1 ASN 302 HA 0.12 0.27 0.85 -0.75 4.76 5.25 3icfB1 ASN 302 HB2 0.09 -0.05 0.02 -0.04 2.88 2.90 3icfB1 ASN 302 HB3 0.16 -0.01 0.13 -0.04 2.79 3.03 3icfB1 ASN 302 HD21 0.09 -0.02 -0.05 -0.04 7.03 7.01 3icfB1 ASN 302 HD22 0.19 0.08 0.02 -0.04 7.74 7.99 3icfB1 ASN 303 H 0.01 0.37 -0.23 -0.55 8.53 8.14 3icfB1 ASN 303 HA 0.26 0.18 0.90 -0.75 4.76 5.35 3icfB1 ASN 303 HB2 0.10 -0.07 -0.05 -0.04 2.88 2.83 3icfB1 ASN 303 HB3 0.12 0.07 0.12 -0.04 2.79 3.06 3icfB1 ASN 303 HD21 0.12 -0.01 -0.02 -0.04 7.03 7.08 3icfB1 ASN 303 HD22 0.15 -0.06 -0.06 -0.04 7.74 7.74 3icfB1 PHE 304 H -0.55 0.35 -0.12 -0.55 8.34 7.47 3icfB1 PHE 304 HA 0.03 0.14 0.95 -0.75 4.62 4.98 3icfB1 PHE 304 HB2 -0.03 -0.06 -0.26 -0.04 3.15 2.76 3icfB1 PHE 304 HB3 -0.15 0.08 -0.15 -0.04 3.06 2.80 3icfB1 PHE 304 HD2 0.04 0.03 -0.15 -0.04 7.28 7.15 3icfB1 PHE 304 HE2 -0.05 -0.04 -0.11 -0.04 7.38 7.14 3icfB1 PHE 304 HZ -1.63 -0.09 -0.07 -0.04 7.32 5.49 3icfB1 PHE 305 H -0.57 0.44 0.31 -0.55 8.34 7.97 3icfB1 PHE 305 HA 0.16 0.18 0.91 -0.75 4.62 5.11 3icfB1 PHE 305 HB2 -0.05 -0.03 -0.03 -0.04 3.15 3.00 3icfB1 PHE 305 HB3 0.04 0.06 -0.05 -0.04 3.06 3.07 3icfB1 PHE 305 HD2 0.07 0.04 -0.16 -0.04 7.28 7.19 3icfB1 PHE 305 HE2 0.07 0.02 -0.12 -0.04 7.38 7.31 3icfB1 PHE 305 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.31 3icfB1 LEU 306 H 0.30 0.33 0.19 -0.55 8.37 8.64 3icfB1 LEU 306 HA 0.04 0.15 0.99 -0.75 4.35 4.78 3icfB1 LEU 306 HB2 -0.16 0.02 0.06 -0.04 1.64 1.51 3icfB1 LEU 306 HB3 0.08 0.06 -0.01 -0.04 1.64 1.73 3icfB1 LEU 306 HG 0.31 -0.02 -0.33 -0.04 1.64 1.56 3icfB1 LEU 306 HD13 0.18 -0.03 -0.10 -0.04 0.93 0.94 3icfB1 LEU 306 HD23 -0.12 -0.02 0.03 -0.04 0.89 0.75 3icfB1 ASN 307 H 0.06 0.31 0.11 -0.55 8.53 8.47 3icfB1 ASN 307 HA 0.02 0.33 0.71 -0.75 4.76 5.06 3icfB1 ASN 307 HB2 0.04 -0.18 -0.08 -0.04 2.88 2.61 3icfB1 ASN 307 HB3 0.01 0.26 -0.10 -0.04 2.79 2.91 3icfB1 ASN 307 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.88 3icfB1 ASN 307 HD22 0.02 -0.03 -0.38 -0.04 7.74 7.31 3icfB1 ARG 308 H -0.02 0.83 0.15 -0.55 8.46 8.87 3icfB1 ARG 308 HA -0.05 -0.15 0.58 -0.75 4.34 3.97 3icfB1 ARG 308 HB2 -0.01 0.28 0.03 -0.04 1.90 2.15 3icfB1 ARG 308 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.71 3icfB1 ARG 308 HG2 -0.09 -0.07 0.12 -0.04 1.67 1.59 3icfB1 ARG 308 HG3 -0.02 -0.06 0.18 -0.04 1.67 1.73 3icfB1 ARG 308 HD2 0.10 0.22 0.07 -0.04 3.22 3.57 3icfB1 ARG 308 HD3 0.16 -0.11 -0.01 -0.04 3.22 3.22 3icfB1 GLY 309 H -0.28 -0.03 0.31 -0.55 8.43 7.88 3icfB1 GLY 309 HA2 -0.45 0.45 0.85 -0.51 4.01 4.34 3icfB1 GLY 309 HA3 -0.82 -0.27 0.46 -0.51 4.01 2.87 3icfB1 ASN 310 H -0.66 0.34 0.19 -0.55 8.53 7.85 3icfB1 ASN 310 HA -0.28 0.17 0.25 -0.75 4.76 4.14 3icfB1 ASN 310 HB2 -1.17 -0.03 0.02 -0.04 2.88 1.66 3icfB1 ASN 310 HB3 -1.29 0.21 -0.04 -0.04 2.79 1.64 3icfB1 ASN 310 HD21 -0.39 -0.02 -0.03 -0.04 7.03 6.55 3icfB1 ASN 310 HD22 -1.81 -0.02 -0.08 -0.04 7.74 5.78 3icfB1 HIS 311 H -0.23 -0.04 -0.34 -0.55 8.41 7.26 3icfB1 HIS 311 HA -0.10 0.18 0.64 -0.75 4.63 4.60 3icfB1 HIS 311 HB2 -0.22 -0.13 0.11 -0.04 3.26 2.99 3icfB1 HIS 311 HB3 -0.17 0.01 0.02 -0.04 3.20 3.01 3icfB1 HIS 311 HD2 -0.23 -0.04 -0.18 -0.04 6.97 6.48 3icfB1 HIS 311 HE1 -0.61 -0.03 -0.01 -0.04 7.75 7.07 3icfB1 GLU 312 H -0.33 0.48 -0.24 -0.55 8.60 7.97 3icfB1 GLU 312 HA -0.91 0.05 0.77 -0.75 4.29 3.45 3icfB1 GLU 312 HB2 -0.45 0.07 0.31 -0.04 2.09 1.97 3icfB1 GLU 312 HB3 -0.72 0.12 0.26 -0.04 1.99 1.61 3icfB1 GLU 312 HG2 -1.15 0.12 0.07 -0.04 2.34 1.35 3icfB1 GLU 312 HG3 -1.94 -0.01 0.03 -0.04 2.34 0.39 3icfB1 SER 313 H 0.01 0.45 -0.42 -0.55 8.46 7.95 3icfB1 SER 313 HA 0.16 0.15 0.64 -0.75 4.49 4.69 3icfB1 SER 313 HB2 0.09 -0.03 0.11 -0.04 3.95 4.09 3icfB1 SER 313 HB3 0.04 0.17 -0.29 -0.04 3.93 3.80 3icfB1 ASP 314 H 0.16 0.19 0.12 -0.55 8.40 8.32 3icfB1 ASP 314 HA 0.29 0.04 0.44 -0.75 4.63 4.65 3icfB1 ASP 314 HB2 0.12 -0.01 0.12 -0.04 2.71 2.90 3icfB1 ASP 314 HB3 0.15 -0.02 -0.05 -0.04 2.70 2.75 3icfB1 ASN 315 H 0.12 0.14 -0.08 -0.55 8.53 8.15 3icfB1 ASN 315 HA 0.09 0.03 0.32 -0.75 4.76 4.44 3icfB1 ASN 315 HB2 0.13 0.11 0.07 -0.04 2.88 3.14 3icfB1 ASN 315 HB3 0.11 0.02 0.10 -0.04 2.79 2.97 3icfB1 ASN 315 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 3icfB1 ASN 315 HD22 0.03 0.07 0.02 -0.04 7.74 7.82 3icfB1 ASN 317 HA 0.19 -0.22 0.30 -0.75 4.76 4.28 3icfB1 ASN 317 HB2 0.42 0.12 0.02 -0.04 2.88 3.39 3icfB1 ASN 317 HB3 0.36 -0.30 0.00 -0.04 2.79 2.82 3icfB1 ASN 317 HD21 0.09 0.27 0.20 -0.04 7.03 7.55 3icfB1 ASN 317 HD22 0.19 -0.24 0.13 -0.04 7.74 7.77 3icfB1 LYS 318 H 0.11 0.65 -0.60 -0.55 8.42 8.03 3icfB1 LYS 318 HA -0.05 -0.06 0.44 -0.75 4.32 3.90 3icfB1 LYS 318 HB2 0.06 0.09 0.11 -0.04 1.87 2.09 3icfB1 LYS 318 HB3 0.04 0.12 0.20 -0.04 1.79 2.10 3icfB1 LYS 318 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.30 3icfB1 LYS 318 HG3 -0.02 -0.06 0.04 -0.04 1.46 1.37 3icfB1 LYS 318 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 3icfB1 LYS 318 HD3 0.03 0.03 -0.00 -0.04 1.68 1.70 3icfB1 LYS 318 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 3icfB1 LYS 318 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3icfB1 ILE 319 H 0.01 0.40 0.20 -0.55 8.25 8.31 3icfB1 ILE 319 HA -0.15 0.08 0.50 -0.75 4.18 3.86 3icfB1 ILE 319 HB -0.20 0.03 0.10 -0.04 1.89 1.78 3icfB1 ILE 319 HG12 -0.10 -0.05 0.05 -0.04 1.49 1.35 3icfB1 ILE 319 HG13 -0.02 0.06 0.15 -0.04 1.21 1.35 3icfB1 ILE 319 HG23 -0.72 -0.01 -0.10 -0.04 0.93 0.05 3icfB1 ILE 319 HD13 0.03 -0.00 0.04 -0.04 0.88 0.91 3icfB1 TYR 320 H 0.10 0.14 -0.15 -0.55 8.29 7.84 3icfB1 TYR 320 HA 0.02 0.27 0.34 -0.75 4.56 4.44 3icfB1 TYR 320 HB2 -0.05 0.06 0.07 -0.04 3.06 3.10 3icfB1 TYR 320 HB3 0.11 -0.08 0.19 -0.04 2.98 3.17 3icfB1 TYR 320 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 3icfB1 TYR 320 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 3icfB1 GLY 321 H 0.05 0.34 -0.28 -0.55 8.43 8.00 3icfB1 GLY 321 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 3icfB1 GLY 321 HA3 0.11 0.20 0.99 -0.51 4.01 4.80 3icfB1 PHE 322 H 0.24 0.20 0.01 -0.55 8.34 8.24 3icfB1 PHE 322 HA -0.03 0.01 0.17 -0.75 4.62 4.01 3icfB1 PHE 322 HB2 0.06 -0.09 0.11 -0.04 3.15 3.19 3icfB1 PHE 322 HB3 0.12 0.10 0.13 -0.04 3.06 3.36 3icfB1 PHE 322 HD2 0.21 -0.01 -0.06 -0.04 7.28 7.38 3icfB1 PHE 322 HE2 -0.19 0.02 -0.20 -0.04 7.38 6.97 3icfB1 PHE 322 HZ -1.91 0.08 -0.08 -0.04 7.32 5.37 3icfB1 GLU 323 H -0.07 0.35 -0.07 -0.55 8.60 8.26 3icfB1 GLU 323 HA -1.19 0.03 0.32 -0.75 4.29 2.70 3icfB1 GLU 323 HB2 -0.57 0.01 -0.22 -0.04 2.09 1.27 3icfB1 GLU 323 HB3 -0.33 0.13 -0.04 -0.04 1.99 1.70 3icfB1 GLU 323 HG2 -0.57 -0.02 -0.14 -0.04 2.34 1.56 3icfB1 GLU 323 HG3 -2.20 -0.04 -0.00 -0.04 2.34 0.06 3icfB1 ASP 324 H -0.15 0.19 -0.26 -0.55 8.40 7.64 3icfB1 ASP 324 HA -0.12 0.04 0.45 -0.75 4.63 4.24 3icfB1 ASP 324 HB2 -0.02 0.03 0.12 -0.04 2.71 2.81 3icfB1 ASP 324 HB3 0.00 0.24 0.02 -0.04 2.70 2.92 3icfB1 GLU 325 H -0.12 0.54 -0.04 -0.55 8.60 8.43 3icfB1 GLU 325 HA -0.63 0.07 0.45 -0.75 4.29 3.43 3icfB1 GLU 325 HB2 -0.06 0.04 0.06 -0.04 2.09 2.09 3icfB1 GLU 325 HB3 -0.11 0.02 0.10 -0.04 1.99 1.95 3icfB1 GLU 325 HG2 -0.44 -0.03 -0.17 -0.04 2.34 1.66 3icfB1 GLU 325 HG3 -0.92 0.13 0.05 -0.04 2.34 1.56 3icfB1 CYS 326 H -0.37 0.77 -0.07 -0.55 8.50 8.28 3icfB1 CYS 326 HA -0.12 -0.01 0.41 -0.75 4.58 4.11 3icfB1 CYS 326 HB2 -0.76 0.17 0.07 -0.04 2.97 2.41 3icfB1 CYS 326 HB3 -0.20 0.02 0.04 -0.04 2.97 2.79 3icfB1 LYS 327 H -0.21 0.67 -0.05 -0.55 8.42 8.27 3icfB1 LYS 327 HA -0.04 -0.13 0.14 -0.75 4.32 3.53 3icfB1 LYS 327 HB2 -0.11 0.13 0.10 -0.04 1.87 1.96 3icfB1 LYS 327 HB3 -0.06 -0.05 -0.07 -0.04 1.79 1.56 3icfB1 LYS 327 HG2 -0.05 -0.16 -0.12 -0.04 1.46 1.09 3icfB1 LYS 327 HG3 -0.24 0.23 0.06 -0.04 1.46 1.47 3icfB1 LYS 327 HD2 -0.07 0.04 -0.04 -0.04 1.69 1.58 3icfB1 LYS 327 HD3 -0.04 -0.11 -0.01 -0.04 1.68 1.48 3icfB1 LYS 327 HE2 -0.12 -0.05 -0.03 -0.04 2.99 2.76 3icfB1 LYS 327 HE3 -0.27 0.06 -0.13 -0.04 2.99 2.61 3icfB1 TYR 328 H -0.06 0.49 -0.30 -0.55 8.29 7.88 3icfB1 TYR 328 HA -0.11 -0.00 0.37 -0.75 4.56 4.06 3icfB1 TYR 328 HB2 -0.08 0.02 0.11 -0.04 3.06 3.07 3icfB1 TYR 328 HB3 -0.35 0.04 0.14 -0.04 2.98 2.77 3icfB1 TYR 328 HD2 -0.13 0.01 -0.19 -0.04 7.15 6.79 3icfB1 TYR 328 HE2 0.09 -0.03 -0.02 -0.04 6.85 6.85 3icfB1 LYS 329 H -0.26 0.41 -0.18 -0.55 8.42 7.83 3icfB1 LYS 329 HA -0.68 0.07 0.41 -0.75 4.32 3.37 3icfB1 LYS 329 HB2 -0.61 0.02 0.13 -0.04 1.87 1.38 3icfB1 LYS 329 HB3 -1.63 -0.10 -0.01 -0.04 1.79 0.01 3icfB1 LYS 329 HG2 -0.55 -0.00 -0.01 -0.04 1.46 0.85 3icfB1 LYS 329 HG3 -0.60 0.11 0.08 -0.04 1.46 1.02 3icfB1 LYS 329 HD2 -0.38 -0.10 -0.03 -0.04 1.69 1.14 3icfB1 LYS 329 HD3 -0.43 -0.03 -0.03 -0.04 1.68 1.15 3icfB1 LYS 329 HE2 -0.18 0.04 0.01 -0.04 2.99 2.82 3icfB1 LYS 329 HE3 -0.87 0.02 0.04 -0.04 2.99 2.14 3icfB1 TYR 330 H -0.17 0.66 -0.10 -0.55 8.29 8.12 3icfB1 TYR 330 HA -0.09 0.15 0.93 -0.75 4.56 4.79 3icfB1 TYR 330 HB2 -0.02 0.01 0.17 -0.04 3.06 3.18 3icfB1 TYR 330 HB3 -0.01 -0.11 0.08 -0.04 2.98 2.89 3icfB1 TYR 330 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.08 3icfB1 TYR 330 HE2 0.07 0.12 -0.05 -0.04 6.85 6.94 3icfB1 SER 331 H 0.14 0.19 0.15 -0.55 8.46 8.40 3icfB1 SER 331 HA -0.00 0.31 0.40 -0.75 4.49 4.45 3icfB1 SER 331 HB2 0.02 -0.08 0.23 -0.04 3.95 4.07 3icfB1 SER 331 HB3 0.03 0.28 -0.02 -0.04 3.93 4.18 3icfB1 GLN 332 H 0.02 0.23 0.17 -0.55 8.47 8.35 3icfB1 GLN 332 HA 0.11 0.12 0.55 -0.75 4.36 4.38 3icfB1 GLN 332 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 3icfB1 GLN 332 HB3 0.03 -0.03 0.15 -0.04 2.02 2.13 3icfB1 GLN 332 HG2 0.05 0.03 -0.00 -0.04 2.40 2.43 3icfB1 GLN 332 HG3 0.08 -0.01 -0.12 -0.04 2.39 2.31 3icfB1 GLN 332 HE21 0.23 0.04 -0.00 -0.04 6.97 7.20 3icfB1 GLN 332 HE22 0.28 -0.06 0.03 -0.04 7.69 7.90 3icfB1 ARG 333 H 0.03 0.09 -0.08 -0.55 8.46 7.95 3icfB1 ARG 333 HA 0.01 0.10 0.36 -0.75 4.34 4.06 3icfB1 ARG 333 HB2 0.00 0.01 0.06 -0.04 1.90 1.94 3icfB1 ARG 333 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 3icfB1 ARG 333 HG2 -0.03 0.02 -0.23 -0.04 1.67 1.39 3icfB1 ARG 333 HG3 -0.02 0.04 -0.05 -0.04 1.67 1.59 3icfB1 ARG 333 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3icfB1 ARG 333 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.13 3icfB1 ILE 334 H 0.03 -0.01 -0.29 -0.55 8.25 7.43 3icfB1 ILE 334 HA -0.10 0.11 0.44 -0.75 4.18 3.87 3icfB1 ILE 334 HB 0.09 -0.10 0.09 -0.04 1.89 1.92 3icfB1 ILE 334 HG12 0.01 -0.09 -0.03 -0.04 1.49 1.33 3icfB1 ILE 334 HG13 -0.01 0.01 0.00 -0.04 1.21 1.17 3icfB1 ILE 334 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 3icfB1 ILE 334 HD13 -0.13 0.03 -0.05 -0.04 0.88 0.69 3icfB1 PHE 335 H 0.17 0.32 -0.31 -0.55 8.34 7.96 3icfB1 PHE 335 HA 0.09 0.03 0.38 -0.75 4.62 4.37 3icfB1 PHE 335 HB2 -0.10 -0.06 0.04 -0.04 3.15 2.99 3icfB1 PHE 335 HB3 -0.03 0.07 0.18 -0.04 3.06 3.23 3icfB1 PHE 335 HD2 -0.21 0.01 -0.07 -0.04 7.28 6.96 3icfB1 PHE 335 HE2 0.15 -0.01 -0.11 -0.04 7.38 7.37 3icfB1 PHE 335 HZ 0.14 0.06 -0.10 -0.04 7.32 7.38 3icfB1 ASN 336 H 0.01 0.56 -0.09 -0.55 8.53 8.46 3icfB1 ASN 336 HA -0.34 -0.02 0.23 -0.75 4.76 3.88 3icfB1 ASN 336 HB2 -0.04 0.16 0.14 -0.04 2.88 3.10 3icfB1 ASN 336 HB3 -0.06 -0.04 0.09 -0.04 2.79 2.74 3icfB1 ASN 336 HD21 0.05 -0.08 -0.11 -0.04 7.03 6.85 3icfB1 ASN 336 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 3icfB1 PHE 338 HA -0.16 -0.07 0.32 -0.75 4.62 3.96 3icfB1 PHE 338 HB2 -0.16 0.13 0.13 -0.04 3.15 3.21 3icfB1 PHE 338 HB3 -0.20 -0.07 -0.12 -0.04 3.06 2.62 3icfB1 PHE 338 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.19 3icfB1 PHE 338 HE2 -0.10 -0.02 -0.09 -0.04 7.38 7.13 3icfB1 PHE 338 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 3icfB1 ALA 339 H -0.42 0.73 -0.78 -0.55 8.40 7.38 3icfB1 ALA 339 HA -0.26 -0.01 0.27 -0.75 4.34 3.58 3icfB1 ALA 339 HB3 -0.45 -0.01 0.00 -0.04 1.41 0.91 3icfB1 GLN 340 H -0.14 0.62 0.23 -0.55 8.47 8.65 3icfB1 GLN 340 HA 0.04 0.05 0.48 -0.75 4.36 4.17 3icfB1 GLN 340 HB2 -0.03 0.01 -0.00 -0.04 2.15 2.08 3icfB1 GLN 340 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 3icfB1 GLN 340 HG2 0.00 -0.05 0.01 -0.04 2.40 2.32 3icfB1 GLN 340 HG3 -0.05 0.04 0.07 -0.04 2.39 2.41 3icfB1 GLN 340 HE21 -0.03 -0.07 -0.01 -0.04 6.97 6.82 3icfB1 GLN 340 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.59 3icfB1 SER 341 H -0.04 0.15 -0.27 -0.55 8.46 7.75 3icfB1 SER 341 HA 0.14 0.05 0.31 -0.75 4.49 4.24 3icfB1 SER 341 HB2 0.22 -0.00 0.05 -0.04 3.95 4.18 3icfB1 SER 341 HB3 0.13 -0.03 0.08 -0.04 3.93 4.06 3icfB1 PHE 342 H 0.05 0.29 -0.53 -0.55 8.34 7.60 3icfB1 PHE 342 HA 0.14 -0.02 0.30 -0.75 4.62 4.29 3icfB1 PHE 342 HB2 0.10 0.16 0.07 -0.04 3.15 3.43 3icfB1 PHE 342 HB3 0.06 0.23 0.06 -0.04 3.06 3.37 3icfB1 PHE 342 HD2 0.18 0.00 -0.18 -0.04 7.28 7.24 3icfB1 PHE 342 HE2 0.22 -0.06 -0.09 -0.04 7.38 7.41 3icfB1 PHE 342 HZ -0.60 -0.12 -0.08 -0.04 7.32 6.48 3icfB1 GLU 343 H 0.22 0.28 -0.33 -0.55 8.60 8.22 3icfB1 GLU 343 HA 0.20 0.20 0.47 -0.75 4.29 4.41 3icfB1 GLU 343 HB2 0.23 0.08 0.06 -0.04 2.09 2.42 3icfB1 GLU 343 HB3 0.25 -0.21 0.19 -0.04 1.99 2.17 3icfB1 GLU 343 HG2 0.18 0.09 -0.02 -0.04 2.34 2.56 3icfB1 GLU 343 HG3 0.16 0.13 0.13 -0.04 2.34 2.72 3icfB1 SER 344 H 0.23 0.33 -0.60 -0.55 8.46 7.87 3icfB1 SER 344 HA 0.49 0.07 0.45 -0.75 4.49 4.76 3icfB1 SER 344 HB2 0.35 -0.01 -0.07 -0.04 3.95 4.17 3icfB1 SER 344 HB3 0.27 -0.13 -0.02 -0.04 3.93 4.02 3icfB1 LEU 345 H 0.09 0.16 -0.12 -0.55 8.37 7.95 3icfB1 LEU 345 HA -0.27 0.02 0.44 -0.75 4.35 3.78 3icfB1 LEU 345 HB2 0.01 0.09 0.14 -0.04 1.64 1.83 3icfB1 LEU 345 HB3 -0.09 0.02 -0.11 -0.04 1.64 1.42 3icfB1 LEU 345 HG 0.13 0.08 0.10 -0.04 1.64 1.91 3icfB1 LEU 345 HD13 0.22 -0.04 -0.02 -0.04 0.93 1.05 3icfB1 LEU 345 HD23 -0.61 -0.03 -0.07 -0.04 0.89 0.15 3icfB1 PRO 346 HA -0.06 0.03 0.52 -0.51 4.44 4.42 3icfB1 PRO 346 HB2 0.04 -0.06 0.06 -0.04 2.28 2.28 3icfB1 PRO 346 HB3 0.04 0.21 -0.05 -0.04 2.02 2.18 3icfB1 PRO 346 HG2 0.20 -0.08 0.16 -0.04 2.03 2.27 3icfB1 PRO 346 HG3 0.17 0.14 0.13 -0.04 2.03 2.43 3icfB1 PRO 346 HD2 -0.05 0.14 0.32 -0.04 3.68 4.06 3icfB1 PRO 346 HD3 0.11 0.16 0.35 -0.04 3.65 4.23 3icfB1 LEU 347 H -0.09 0.56 0.35 -0.55 8.37 8.64 3icfB1 LEU 347 HA -0.05 0.10 0.85 -0.75 4.35 4.50 3icfB1 LEU 347 HB2 -0.16 0.02 0.16 -0.04 1.64 1.62 3icfB1 LEU 347 HB3 -0.12 -0.05 0.17 -0.04 1.64 1.61 3icfB1 LEU 347 HG -0.26 0.05 0.05 -0.04 1.64 1.44 3icfB1 LEU 347 HD13 -0.76 -0.03 0.02 -0.04 0.93 0.12 3icfB1 LEU 347 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 3icfB1 ALA 348 H -0.03 0.42 0.23 -0.55 8.40 8.47 3icfB1 ALA 348 HA -0.03 0.28 0.75 -0.75 4.34 4.58 3icfB1 ALA 348 HB3 -0.06 -0.03 -0.13 -0.04 1.41 1.15 3icfB1 THR 349 H -0.00 0.53 0.26 -0.55 8.28 8.53 3icfB1 THR 349 HA -0.02 0.44 0.99 -0.75 4.39 5.04 3icfB1 THR 349 HB -0.01 -0.10 -0.04 -0.04 4.32 4.13 3icfB1 THR 349 HG23 -0.12 -0.02 -0.17 -0.04 1.22 0.87 3icfB1 LEU 350 H -0.03 0.90 0.46 -0.55 8.37 9.15 3icfB1 LEU 350 HA -0.01 0.27 1.05 -0.75 4.35 4.91 3icfB1 LEU 350 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 3icfB1 LEU 350 HB3 -0.02 -0.01 0.23 -0.04 1.64 1.80 3icfB1 LEU 350 HG -0.04 -0.20 -0.15 -0.04 1.64 1.21 3icfB1 LEU 350 HD13 -0.02 0.07 -0.16 -0.04 0.93 0.78 3icfB1 LEU 350 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3icfB1 ILE 351 H -0.01 0.63 0.39 -0.55 8.25 8.72 3icfB1 ILE 351 HA -0.01 0.29 1.16 -0.75 4.18 4.86 3icfB1 ILE 351 HB 0.19 -0.02 0.08 -0.04 1.89 2.10 3icfB1 ILE 351 HG12 -0.01 0.02 -0.21 -0.04 1.49 1.25 3icfB1 ILE 351 HG13 0.01 -0.00 -0.61 -0.04 1.21 0.56 3icfB1 ILE 351 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.80 3icfB1 ILE 351 HD13 0.08 0.01 -0.20 -0.04 0.88 0.73 3icfB1 ASN 352 H -0.01 0.71 0.38 -0.55 8.53 9.06 3icfB1 ASN 352 HA -0.02 -0.01 0.45 -0.75 4.76 4.43 3icfB1 ASN 352 HB2 0.02 0.11 -0.14 -0.04 2.88 2.84 3icfB1 ASN 352 HB3 -0.02 0.03 0.23 -0.04 2.79 2.99 3icfB1 ASN 352 HD21 0.08 0.08 -0.06 -0.04 7.03 7.09 3icfB1 ASN 352 HD22 0.14 0.05 -0.06 -0.04 7.74 7.83 3icfB1 ASN 353 H -0.06 0.08 -0.52 -0.55 8.53 7.48 3icfB1 ASN 353 HA -0.08 0.01 0.20 -0.75 4.76 4.14 3icfB1 ASN 353 HB2 -0.08 0.10 -0.15 -0.04 2.88 2.71 3icfB1 ASN 353 HB3 -0.09 0.10 0.26 -0.04 2.79 3.02 3icfB1 ASN 353 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.88 3icfB1 ASN 353 HD22 -0.05 -0.00 -0.08 -0.04 7.74 7.57 3icfB1 ASP 354 H -0.24 0.50 -0.13 -0.55 8.40 7.99 3icfB1 ASP 354 HA -0.33 0.20 1.03 -0.75 4.63 4.77 3icfB1 ASP 354 HB2 -0.90 0.06 0.04 -0.04 2.71 1.87 3icfB1 ASP 354 HB3 -1.42 -0.12 0.00 -0.04 2.70 1.13 3icfB1 TYR 355 H -0.21 0.32 0.32 -0.55 8.29 8.17 3icfB1 TYR 355 HA -0.33 0.45 1.25 -0.75 4.56 5.17 3icfB1 TYR 355 HB2 -0.36 -0.04 0.04 -0.04 3.06 2.66 3icfB1 TYR 355 HB3 -1.40 0.08 -0.07 -0.04 2.98 1.56 3icfB1 TYR 355 HD2 -0.18 0.04 -0.10 -0.04 7.15 6.87 3icfB1 TYR 355 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.72 3icfB1 LEU 356 H -0.13 0.51 0.38 -0.55 8.37 8.57 3icfB1 LEU 356 HA -0.01 0.22 1.11 -0.75 4.35 4.91 3icfB1 LEU 356 HB2 0.10 -0.05 -0.08 -0.04 1.64 1.57 3icfB1 LEU 356 HB3 0.08 -0.00 0.08 -0.04 1.64 1.75 3icfB1 LEU 356 HG 0.02 0.08 -0.33 -0.04 1.64 1.38 3icfB1 LEU 356 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 3icfB1 LEU 356 HD23 0.32 -0.02 -0.15 -0.04 0.89 1.01 3icfB1 VAL 357 H 0.00 0.43 0.25 -0.55 8.24 8.37 3icfB1 VAL 357 HA 0.04 0.60 0.79 -0.75 4.13 4.81 3icfB1 VAL 357 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 3icfB1 VAL 357 HG13 0.08 0.02 -0.12 -0.04 0.97 0.91 3icfB1 VAL 357 HG23 0.08 -0.01 -0.28 -0.04 0.95 0.70 3icfB1 HIS 359 HA -0.04 -0.10 0.36 -0.75 4.63 4.10 3icfB1 HIS 359 HB2 -0.10 0.07 0.05 -0.04 3.26 3.24 3icfB1 HIS 359 HB3 -0.19 0.04 0.30 -0.04 3.20 3.31 3icfB1 HIS 359 HD2 -0.71 0.49 0.17 -0.04 6.97 6.88 3icfB1 HIS 359 HE1 -0.05 -0.12 0.07 -0.04 7.75 7.61 3icfB1 GLY 360 H -0.08 0.68 0.28 -0.55 8.43 8.76 3icfB1 GLY 360 HA2 -0.15 0.03 0.39 -0.51 4.01 3.77 3icfB1 GLY 360 HA3 -0.13 -0.20 -0.20 -0.51 4.01 2.98 3icfB1 GLY 361 H -0.06 0.35 0.04 -0.55 8.43 8.21 3icfB1 GLY 361 HA2 -0.02 0.08 0.41 -0.51 4.01 3.97 3icfB1 GLY 361 HA3 0.04 -0.08 0.15 -0.51 4.01 3.61 3icfB1 LEU 362 H -1.62 0.09 -0.03 -0.55 8.37 6.26 3icfB1 LEU 362 HA -0.50 0.22 0.68 -0.75 4.35 4.00 3icfB1 LEU 362 HB2 -1.06 -0.09 -0.10 -0.04 1.64 0.35 3icfB1 LEU 362 HB3 -0.52 0.17 -0.09 -0.04 1.64 1.16 3icfB1 LEU 362 HG -0.46 -0.01 -0.19 -0.04 1.64 0.94 3icfB1 LEU 362 HD13 -0.17 -0.01 -0.14 -0.04 0.93 0.56 3icfB1 LEU 362 HD23 -0.94 0.02 -0.13 -0.04 0.89 -0.21 3icfB1 PRO 363 HA -0.09 0.10 0.63 -0.51 4.44 4.58 3icfB1 PRO 363 HB2 0.02 -0.18 -0.00 -0.04 2.28 2.07 3icfB1 PRO 363 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3icfB1 PRO 363 HG2 0.10 0.06 0.02 -0.04 2.03 2.17 3icfB1 PRO 363 HG3 0.21 0.01 0.03 -0.04 2.03 2.24 3icfB1 PRO 363 HD2 -0.26 0.13 0.14 -0.04 3.68 3.65 3icfB1 PRO 363 HD3 -0.28 0.26 0.01 -0.04 3.65 3.60 3icfB1 SER 364 H -0.06 0.11 0.05 -0.55 8.46 8.02 3icfB1 SER 364 HA 0.01 0.19 0.48 -0.75 4.49 4.41 3icfB1 SER 364 HB2 -0.06 -0.05 0.01 -0.04 3.95 3.80 3icfB1 SER 364 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 3icfB1 ASP 365 H -0.00 -0.02 -0.28 -0.55 8.40 7.55 3icfB1 ASP 365 HA 0.02 0.11 0.57 -0.75 4.63 4.57 3icfB1 ASP 365 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 3icfB1 ASP 365 HB3 0.05 0.02 0.07 -0.04 2.70 2.80 3icfB1 PRO 366 HA 0.08 0.21 0.43 -0.51 4.44 4.65 3icfB1 PRO 366 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.20 3icfB1 PRO 366 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 3icfB1 PRO 366 HG2 0.02 -0.02 0.07 -0.04 2.03 2.05 3icfB1 PRO 366 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 3icfB1 PRO 366 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 3icfB1 PRO 366 HD3 0.02 0.26 0.37 -0.04 3.65 4.26 3icfB1 SER 367 H 0.03 -0.02 -0.28 -0.55 8.46 7.64 3icfB1 SER 367 HA -0.00 0.13 0.58 -0.75 4.49 4.44 3icfB1 SER 367 HB2 0.01 -0.04 -0.07 -0.04 3.95 3.80 3icfB1 SER 367 HB3 -0.00 0.00 -0.04 -0.04 3.93 3.85 3icfB1 ALA 368 H 0.07 0.12 -0.34 -0.55 8.40 7.70 3icfB1 ALA 368 HA -0.02 -0.13 0.22 -0.75 4.34 3.66 3icfB1 ALA 368 HB3 0.16 0.02 -0.00 -0.04 1.41 1.54 3icfB1 THR 369 H -0.23 0.01 0.17 -0.55 8.28 7.69 3icfB1 THR 369 HA -0.24 0.33 0.67 -0.75 4.39 4.39 3icfB1 THR 369 HB -0.20 0.15 0.14 -0.04 4.32 4.37 3icfB1 THR 369 HG23 -0.10 0.10 -0.11 -0.04 1.22 1.07 3icfB1 LEU 370 H -0.22 0.27 0.11 -0.55 8.37 7.99 3icfB1 LEU 370 HA -0.14 0.14 0.43 -0.75 4.35 4.04 3icfB1 LEU 370 HB2 -0.09 -0.05 0.13 -0.04 1.64 1.59 3icfB1 LEU 370 HB3 -0.02 0.06 0.00 -0.04 1.64 1.64 3icfB1 LEU 370 HG -0.15 -0.01 0.08 -0.04 1.64 1.52 3icfB1 LEU 370 HD13 -0.07 0.03 -0.02 -0.04 0.93 0.84 3icfB1 LEU 370 HD23 0.17 0.01 -0.09 -0.04 0.89 0.95 3icfB1 SER 371 H -0.12 0.12 -0.09 -0.55 8.46 7.83 3icfB1 SER 371 HA -0.04 0.10 0.34 -0.75 4.49 4.14 3icfB1 SER 371 HB2 -0.04 0.04 0.00 -0.04 3.95 3.92 3icfB1 SER 371 HB3 -0.05 0.04 0.06 -0.04 3.93 3.94 3icfB1 ASP 372 H -0.17 0.02 -0.42 -0.55 8.40 7.28 3icfB1 ASP 372 HA -0.03 0.05 0.54 -0.75 4.63 4.44 3icfB1 ASP 372 HB2 -0.32 0.19 0.17 -0.04 2.71 2.71 3icfB1 ASP 372 HB3 -0.03 0.00 -0.01 -0.04 2.70 2.62 3icfB1 PHE 373 H -0.33 0.38 -0.10 -0.55 8.34 7.74 3icfB1 PHE 373 HA -0.04 0.02 0.37 -0.75 4.62 4.22 3icfB1 PHE 373 HB2 0.00 0.05 0.08 -0.04 3.15 3.24 3icfB1 PHE 373 HB3 -0.04 0.08 -0.03 -0.04 3.06 3.03 3icfB1 PHE 373 HD2 0.01 -0.04 -0.16 -0.04 7.28 7.05 3icfB1 PHE 373 HE2 -0.13 -0.07 -0.12 -0.04 7.38 7.02 3icfB1 PHE 373 HZ -0.34 -0.01 -0.11 -0.04 7.32 6.82 3icfB1 LYS 374 H 0.06 0.62 0.02 -0.55 8.42 8.57 3icfB1 LYS 374 HA 0.03 0.00 0.42 -0.75 4.32 4.02 3icfB1 LYS 374 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 3icfB1 LYS 374 HB3 0.01 0.01 -0.06 -0.04 1.79 1.71 3icfB1 LYS 374 HG2 0.02 0.06 -0.03 -0.04 1.46 1.47 3icfB1 LYS 374 HG3 0.00 -0.09 -0.06 -0.04 1.46 1.27 3icfB1 LYS 374 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 3icfB1 LYS 374 HD3 0.02 -0.00 0.08 -0.04 1.68 1.74 3icfB1 LYS 374 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 3icfB1 LYS 374 HE3 0.02 0.02 0.04 -0.04 2.99 3.02 3icfB1 ASN 375 H 0.02 0.37 -0.44 -0.55 8.53 7.93 3icfB1 ASN 375 HA 0.01 0.11 0.53 -0.75 4.76 4.66 3icfB1 ASN 375 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 3icfB1 ASN 375 HB3 0.01 -0.10 0.16 -0.04 2.79 2.82 3icfB1 ASN 375 HD21 -0.01 -0.12 -0.04 -0.04 7.03 6.83 3icfB1 ASN 375 HD22 -0.00 -0.07 -0.05 -0.04 7.74 7.58 3icfB1 ILE 376 H -0.02 0.44 -0.44 -0.55 8.25 7.68 3icfB1 ILE 376 HA -0.04 -0.08 0.42 -0.75 4.18 3.74 3icfB1 ILE 376 HB -0.18 0.18 0.15 -0.04 1.89 2.00 3icfB1 ILE 376 HG12 0.02 -0.15 -0.02 -0.04 1.49 1.29 3icfB1 ILE 376 HG13 0.05 0.28 0.13 -0.04 1.21 1.64 3icfB1 ILE 376 HG23 -0.46 -0.04 -0.22 -0.04 0.93 0.17 3icfB1 ILE 376 HD13 0.04 -0.04 -0.11 -0.04 0.88 0.73 3icfB1 ASP 377 H -0.02 0.06 0.16 -0.55 8.40 8.05 3icfB1 ASP 377 HA -0.00 0.13 0.76 -0.75 4.63 4.75 3icfB1 ASP 377 HB2 0.06 0.00 0.16 -0.04 2.71 2.89 3icfB1 ASP 377 HB3 0.08 -0.04 0.23 -0.04 2.70 2.93 3icfB1 ARG 378 H -0.43 0.34 0.12 -0.55 8.46 7.94 3icfB1 ARG 378 HA -0.63 0.03 0.19 -0.75 4.34 3.18 3icfB1 ARG 378 HB2 -0.48 0.07 0.08 -0.04 1.90 1.54 3icfB1 ARG 378 HB3 -0.54 -0.05 0.04 -0.04 1.80 1.20 3icfB1 ARG 378 HG2 -1.12 -0.10 0.07 -0.04 1.67 0.48 3icfB1 ARG 378 HG3 -1.04 0.19 -0.23 -0.04 1.67 0.56 3icfB1 ARG 378 HD2 -0.27 0.24 -0.11 -0.04 3.22 3.04 3icfB1 ARG 378 HD3 -0.31 -0.18 0.02 -0.04 3.22 2.71 3icfB1 PHE 379 H -0.06 -0.03 -0.22 -0.55 8.34 7.47 3icfB1 PHE 379 HA 0.12 0.43 0.55 -0.75 4.62 4.96 3icfB1 PHE 379 HB2 0.07 -0.13 0.19 -0.04 3.15 3.24 3icfB1 PHE 379 HB3 0.08 -0.04 0.03 -0.04 3.06 3.08 3icfB1 PHE 379 HD2 0.06 -0.05 -0.08 -0.04 7.28 7.18 3icfB1 PHE 379 HE2 0.05 0.04 0.07 -0.04 7.38 7.50 3icfB1 PHE 379 HZ 0.05 0.17 0.08 -0.04 7.32 7.58 3icfB1 ALA 380 H 0.24 0.68 0.43 -0.55 8.40 9.19 3icfB1 ALA 380 HA 0.15 -0.08 0.49 -0.75 4.34 4.15 3icfB1 ALA 380 HB3 0.20 0.03 -0.14 -0.04 1.41 1.45 3icfB1 GLN 381 H 0.07 0.01 0.12 -0.55 8.47 8.13 3icfB1 GLN 381 HA 0.05 0.22 0.84 -0.75 4.36 4.71 3icfB1 GLN 381 HB2 0.03 -0.06 0.11 -0.04 2.15 2.18 3icfB1 GLN 381 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 3icfB1 GLN 381 HG2 0.08 -0.03 -0.01 -0.04 2.40 2.40 3icfB1 GLN 381 HG3 0.07 -0.09 0.05 -0.04 2.39 2.39 3icfB1 GLN 381 HE21 0.16 0.08 0.03 -0.04 6.97 7.20 3icfB1 GLN 381 HE22 0.12 -0.00 -0.17 -0.04 7.69 7.61 3icfB1 PRO 382 HA -1.28 0.12 0.48 -0.51 4.44 3.25 3icfB1 PRO 382 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 3icfB1 PRO 382 HB3 -0.22 0.07 0.03 -0.04 2.02 1.86 3icfB1 PRO 382 HG2 0.06 0.00 0.04 -0.04 2.03 2.09 3icfB1 PRO 382 HG3 -0.10 0.17 0.05 -0.04 2.03 2.11 3icfB1 PRO 382 HD2 0.01 -0.08 0.21 -0.04 3.68 3.78 3icfB1 PRO 382 HD3 0.01 0.18 0.27 -0.04 3.65 4.07 3icfB1 PRO 383 HA -0.09 0.02 0.50 -0.51 4.44 4.36 3icfB1 PRO 383 HB2 -0.02 0.05 0.03 -0.04 2.28 2.31 3icfB1 PRO 383 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 3icfB1 PRO 383 HG2 -0.03 0.06 -0.12 -0.04 2.03 1.89 3icfB1 PRO 383 HG3 0.08 -0.03 0.05 -0.04 2.03 2.09 3icfB1 PRO 383 HD2 -0.95 0.04 0.16 -0.04 3.68 2.89 3icfB1 PRO 383 HD3 -0.74 0.25 0.17 -0.04 3.65 3.29 3icfB1 ARG 384 H -0.04 0.01 0.12 -0.55 8.46 8.00 3icfB1 ARG 384 HA -0.11 0.13 0.48 -0.75 4.34 4.10 3icfB1 ARG 384 HB2 -0.04 -0.02 0.16 -0.04 1.90 1.96 3icfB1 ARG 384 HB3 -0.03 -0.14 0.17 -0.04 1.80 1.76 3icfB1 ARG 384 HG2 -0.09 0.07 0.04 -0.04 1.67 1.64 3icfB1 ARG 384 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.56 3icfB1 ARG 384 HD2 -0.03 -0.07 -0.05 -0.04 3.22 3.03 3icfB1 ARG 384 HD3 -0.06 0.07 -0.23 -0.04 3.22 2.97 3icfB1 ASP 385 H -0.01 0.01 0.08 -0.55 8.40 7.93 3icfB1 ASP 385 HA 0.03 0.35 0.99 -0.75 4.63 5.23 3icfB1 ASP 385 HB2 0.05 -0.03 0.13 -0.04 2.71 2.81 3icfB1 ASP 385 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 3icfB1 GLY 386 H 0.06 0.17 0.11 -0.55 8.43 8.22 3icfB1 GLY 386 HA2 0.05 -0.05 0.24 -0.51 4.01 3.75 3icfB1 GLY 386 HA3 0.08 0.19 0.59 -0.51 4.01 4.35 3icfB1 ALA 387 H 0.09 0.10 0.12 -0.55 8.40 8.16 3icfB1 ALA 387 HA 0.03 0.07 0.30 -0.75 4.34 3.99 3icfB1 ALA 387 HB3 0.14 0.01 0.04 -0.04 1.41 1.55 3icfB1 PHE 388 H 0.22 -0.03 -0.37 -0.55 8.34 7.61 3icfB1 PHE 388 HA -0.03 0.15 0.33 -0.75 4.62 4.32 3icfB1 PHE 388 HB2 0.02 -0.08 0.02 -0.04 3.15 3.07 3icfB1 PHE 388 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 3icfB1 PHE 388 HD2 0.01 -0.05 0.04 -0.04 7.28 7.23 3icfB1 PHE 388 HE2 -0.00 0.05 -0.08 -0.04 7.38 7.30 3icfB1 PHE 388 HZ -0.01 0.31 -0.03 -0.04 7.32 7.55 3icfB1 GLU 390 HA 0.14 -0.19 0.30 -0.75 4.29 3.78 3icfB1 GLU 390 HB2 -0.03 0.01 -0.15 -0.04 2.09 1.87 3icfB1 GLU 390 HB3 -0.03 0.08 -0.32 -0.04 1.99 1.68 3icfB1 GLU 390 HG2 0.09 0.16 -0.01 -0.04 2.34 2.54 3icfB1 GLU 390 HG3 0.03 -0.18 -0.07 -0.04 2.34 2.08 3icfB1 LEU 391 H -0.01 0.57 -0.87 -0.55 8.37 7.51 3icfB1 LEU 391 HA -0.21 0.27 0.46 -0.75 4.35 4.12 3icfB1 LEU 391 HB2 -0.05 0.12 0.20 -0.04 1.64 1.87 3icfB1 LEU 391 HB3 -0.16 0.16 0.11 -0.04 1.64 1.71 3icfB1 LEU 391 HG -0.43 0.11 0.05 -0.04 1.64 1.33 3icfB1 LEU 391 HD13 -0.34 -0.03 -0.06 -0.04 0.93 0.46 3icfB1 LEU 391 HD23 -0.95 0.01 -0.02 -0.04 0.89 -0.11 3icfB1 LEU 392 H 0.06 0.09 -0.02 -0.55 8.37 7.95 3icfB1 LEU 392 HA -0.09 0.18 0.85 -0.75 4.35 4.53 3icfB1 LEU 392 HB2 0.05 0.01 -0.02 -0.04 1.64 1.64 3icfB1 LEU 392 HB3 -0.22 -0.19 -0.08 -0.04 1.64 1.11 3icfB1 LEU 392 HG 0.16 0.19 0.00 -0.04 1.64 1.95 3icfB1 LEU 392 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.84 3icfB1 LEU 392 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.63 3icfB1 TRP 393 H 0.17 0.01 -0.06 -0.55 7.97 7.53 3icfB1 TRP 393 HA -0.14 0.16 0.87 -0.75 4.62 4.75 3icfB1 TRP 393 HB2 0.02 0.01 0.05 -0.04 3.23 3.27 3icfB1 TRP 393 HB3 0.07 0.13 -0.04 -0.04 3.23 3.34 3icfB1 TRP 393 HD1 -0.04 0.04 -0.16 -0.04 7.22 7.02 3icfB1 TRP 393 HE1 -0.03 0.01 -0.05 -0.04 10.20 10.08 3icfB1 TRP 393 HE3 0.19 0.06 -0.09 -0.04 7.59 7.71 3icfB1 TRP 393 HZ2 0.03 -0.03 -0.04 -0.04 7.44 7.36 3icfB1 TRP 393 HZ3 0.13 -0.04 -0.05 -0.04 7.13 7.13 3icfB1 TRP 393 HH2 0.09 -0.08 -0.04 -0.04 7.19 7.12 3icfB1 ALA 394 H 0.17 0.18 0.11 -0.55 8.40 8.31 3icfB1 ALA 394 HA 0.26 -0.01 0.44 -0.75 4.34 4.28 3icfB1 ALA 394 HB3 0.14 -0.03 -0.04 -0.04 1.41 1.45 3icfB1 ASP 395 H 0.24 0.42 0.30 -0.55 8.40 8.82 3icfB1 ASP 395 HA 0.18 0.30 0.80 -0.75 4.63 5.15 3icfB1 ASP 395 HB2 0.04 -0.15 0.04 -0.04 2.71 2.59 3icfB1 ASP 395 HB3 -0.01 0.06 0.09 -0.04 2.70 2.79 3icfB1 PRO 396 HA -1.28 0.20 0.73 -0.51 4.44 3.58 3icfB1 PRO 396 HB2 -0.36 -0.04 -0.05 -0.04 2.28 1.78 3icfB1 PRO 396 HB3 -0.66 0.03 0.07 -0.04 2.02 1.41 3icfB1 PRO 396 HG2 -0.16 -0.06 -0.01 -0.04 2.03 1.76 3icfB1 PRO 396 HG3 -0.11 0.08 -0.02 -0.04 2.03 1.94 3icfB1 PRO 396 HD2 -0.03 0.11 0.23 -0.04 3.68 3.95 3icfB1 PRO 396 HD3 0.05 0.27 0.11 -0.04 3.65 4.04 3icfB1 GLN 397 H -0.35 0.56 0.18 -0.55 8.47 8.32 3icfB1 GLN 397 HA -0.12 0.12 0.52 -0.75 4.36 4.13 3icfB1 GLN 397 HB2 -0.06 -0.18 0.09 -0.04 2.15 1.95 3icfB1 GLN 397 HB3 -0.07 0.10 -0.08 -0.04 2.02 1.93 3icfB1 GLN 397 HG2 -0.11 0.00 -0.44 -0.04 2.40 1.81 3icfB1 GLN 397 HG3 -0.07 0.14 -0.35 -0.04 2.39 2.07 3icfB1 GLN 397 HE21 0.01 -0.03 -0.38 -0.04 6.97 6.52 3icfB1 GLN 397 HE22 -0.01 0.18 -0.50 -0.04 7.69 7.32 3icfB1 GLU 398 H -0.07 0.12 0.13 -0.55 8.60 8.23 3icfB1 GLU 398 HA -0.07 0.14 0.79 -0.75 4.29 4.39 3icfB1 GLU 398 HB2 -0.04 0.00 0.10 -0.04 2.09 2.11 3icfB1 GLU 398 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 3icfB1 GLU 398 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.22 3icfB1 GLU 398 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 3icfB1 ALA 399 H -0.04 0.02 -0.03 -0.55 8.40 7.80 3icfB1 ALA 399 HA -0.01 0.03 0.57 -0.75 4.34 4.17 3icfB1 ALA 399 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 3icfB1 ASN 400 H -0.00 0.05 0.17 -0.55 8.53 8.20 3icfB1 ASN 400 HA 0.01 -0.04 0.52 -0.75 4.76 4.49 3icfB1 ASN 400 HB2 0.01 0.02 0.10 -0.04 2.88 2.97 3icfB1 ASN 400 HB3 0.02 -0.05 0.12 -0.04 2.79 2.84 3icfB1 ASN 400 HD21 0.00 0.04 0.05 -0.04 7.03 7.08 3icfB1 ASN 400 HD22 0.00 -0.01 0.08 -0.04 7.74 7.78 3icfB1 GLY 401 H 0.03 -0.04 0.10 -0.55 8.43 7.97 3icfB1 GLY 401 HA2 0.04 0.04 0.23 -0.51 4.01 3.81 3icfB1 GLY 401 HA3 0.03 0.20 0.38 -0.51 4.01 4.11 3icfB1 GLY 403 HA2 0.09 -0.09 0.24 -0.51 4.01 3.75 3icfB1 GLY 403 HA3 0.06 -0.03 0.20 -0.51 4.01 3.73 3icfB1 PRO 404 HA -0.06 0.16 0.69 -0.51 4.44 4.72 3icfB1 PRO 404 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 3icfB1 PRO 404 HB3 -0.05 0.06 0.12 -0.04 2.02 2.10 3icfB1 PRO 404 HG2 0.02 -0.02 0.08 -0.04 2.03 2.06 3icfB1 PRO 404 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 3icfB1 PRO 404 HD2 0.04 0.06 0.19 -0.04 3.68 3.92 3icfB1 PRO 404 HD3 0.08 0.06 0.17 -0.04 3.65 3.91 3icfB1 SER 405 H -0.04 0.34 0.13 -0.55 8.46 8.34 3icfB1 SER 405 HA 0.03 0.15 0.51 -0.75 4.49 4.42 3icfB1 SER 405 HB2 0.05 -0.12 0.06 -0.04 3.95 3.90 3icfB1 SER 405 HB3 0.08 0.12 -0.34 -0.04 3.93 3.75 3icfB1 GLN 406 H 0.01 0.16 0.08 -0.55 8.47 8.18 3icfB1 GLN 406 HA 0.00 0.07 0.49 -0.75 4.36 4.17 3icfB1 GLN 406 HB2 -0.00 0.02 0.13 -0.04 2.15 2.26 3icfB1 GLN 406 HB3 0.01 0.03 -0.09 -0.04 2.02 1.92 3icfB1 GLN 406 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.39 3icfB1 GLN 406 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.38 3icfB1 GLN 406 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 3icfB1 GLN 406 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 3icfB1 ARG 407 H 0.05 0.12 -0.24 -0.55 8.46 7.83 3icfB1 ARG 407 HA 0.05 0.12 0.38 -0.75 4.34 4.13 3icfB1 ARG 407 HB2 0.17 0.02 0.01 -0.04 1.90 2.05 3icfB1 ARG 407 HB3 0.10 -0.03 -0.03 -0.04 1.80 1.81 3icfB1 ARG 407 HG2 0.12 -0.11 -0.03 -0.04 1.67 1.61 3icfB1 ARG 407 HG3 0.17 0.11 -0.16 -0.04 1.67 1.75 3icfB1 ARG 407 HD2 0.63 0.16 -0.19 -0.04 3.22 3.78 3icfB1 ARG 407 HD3 0.43 -0.08 -0.07 -0.04 3.22 3.45 3icfB1 GLY 410 HA2 -0.14 -0.05 0.16 -0.51 4.01 3.47 3icfB1 GLY 410 HA3 0.12 -0.08 0.20 -0.51 4.01 3.74 3icfB1 HIS 411 H 0.22 0.12 0.13 -0.55 8.41 8.34 3icfB1 HIS 411 HA 0.07 0.11 1.09 -0.75 4.63 5.15 3icfB1 HIS 411 HB2 0.09 -0.08 -0.01 -0.04 3.26 3.21 3icfB1 HIS 411 HB3 0.08 0.27 0.07 -0.04 3.20 3.59 3icfB1 HIS 411 HD2 0.03 0.02 -0.23 -0.04 6.97 6.75 3icfB1 HIS 411 HE1 0.01 -0.05 -0.07 -0.04 7.75 7.60 3icfB1 ALA 412 H 0.17 1.14 0.31 -0.55 8.40 9.48 3icfB1 ALA 412 HA 0.12 0.57 0.94 -0.75 4.34 5.21 3icfB1 ALA 412 HB3 0.03 -0.06 -0.10 -0.04 1.41 1.24 3icfB1 PHE 413 H -0.18 0.35 0.27 -0.55 8.34 8.23 3icfB1 PHE 413 HA 0.03 0.19 0.89 -0.75 4.62 4.98 3icfB1 PHE 413 HB2 0.01 -0.09 -0.06 -0.04 3.15 2.97 3icfB1 PHE 413 HB3 0.02 0.07 -0.23 -0.04 3.06 2.88 3icfB1 PHE 413 HD2 0.02 0.04 -0.24 -0.04 7.28 7.06 3icfB1 PHE 413 HE2 -0.00 0.08 -0.31 -0.04 7.38 7.10 3icfB1 PHE 413 HZ -0.02 0.14 -0.06 -0.04 7.32 7.34 3icfB1 GLY 414 H 0.08 0.59 0.14 -0.55 8.43 8.70 3icfB1 GLY 414 HA2 -0.09 0.30 0.39 -0.51 4.01 4.11 3icfB1 GLY 414 HA3 0.00 -0.07 0.35 -0.51 4.01 3.78 3icfB1 PRO 415 HA 0.01 0.15 0.44 -0.51 4.44 4.53 3icfB1 PRO 415 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.22 3icfB1 PRO 415 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 3icfB1 PRO 415 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 3icfB1 PRO 415 HG3 -0.05 0.03 0.15 -0.04 2.03 2.12 3icfB1 PRO 415 HD2 -0.01 -0.14 -0.08 -0.04 3.68 3.41 3icfB1 PRO 415 HD3 -0.04 0.38 -0.22 -0.04 3.65 3.73 3icfB1 ASP 416 H 0.03 0.07 -0.15 -0.55 8.40 7.80 3icfB1 ASP 416 HA 0.04 0.11 0.54 -0.75 4.63 4.57 3icfB1 ASP 416 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 3icfB1 ASP 416 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 3icfB1 ILE 417 H 0.09 0.13 -0.29 -0.55 8.25 7.63 3icfB1 ILE 417 HA 0.10 0.06 0.45 -0.75 4.18 4.04 3icfB1 ILE 417 HB 0.23 0.12 0.02 -0.04 1.89 2.22 3icfB1 ILE 417 HG12 0.08 0.05 0.00 -0.04 1.49 1.58 3icfB1 ILE 417 HG13 0.09 -0.23 0.03 -0.04 1.21 1.06 3icfB1 ILE 417 HG23 0.09 0.02 -0.23 -0.04 0.93 0.77 3icfB1 ILE 417 HD13 0.11 -0.00 0.04 -0.04 0.88 0.99 3icfB1 THR 418 H 0.19 0.40 -0.14 -0.55 8.28 8.18 3icfB1 THR 418 HA 0.19 0.08 0.34 -0.75 4.39 4.24 3icfB1 THR 418 HB 0.11 0.01 0.11 -0.04 4.32 4.51 3icfB1 THR 418 HG23 0.13 0.00 -0.16 -0.04 1.22 1.15 3icfB1 ASP 419 H 0.08 0.59 -0.14 -0.55 8.40 8.38 3icfB1 ASP 419 HA 0.05 0.05 0.27 -0.75 4.63 4.25 3icfB1 ASP 419 HB2 0.04 0.09 0.15 -0.04 2.71 2.94 3icfB1 ASP 419 HB3 0.04 -0.03 0.16 -0.04 2.70 2.84 3icfB1 ARG 420 H 0.07 0.46 -0.15 -0.55 8.46 8.29 3icfB1 ARG 420 HA 0.02 -0.07 0.40 -0.75 4.34 3.94 3icfB1 ARG 420 HB2 0.04 -0.08 0.14 -0.04 1.90 1.96 3icfB1 ARG 420 HB3 0.08 0.15 0.17 -0.04 1.80 2.17 3icfB1 ARG 420 HG2 0.07 0.10 -0.13 -0.04 1.67 1.67 3icfB1 ARG 420 HG3 0.02 -0.06 0.01 -0.04 1.67 1.60 3icfB1 ARG 420 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 3icfB1 ARG 420 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 3icfB1 PHE 421 H 0.21 0.54 -0.32 -0.55 8.34 8.22 3icfB1 PHE 421 HA -0.01 0.02 0.27 -0.75 4.62 4.15 3icfB1 PHE 421 HB2 0.01 0.03 0.02 -0.04 3.15 3.18 3icfB1 PHE 421 HB3 0.02 0.09 0.08 -0.04 3.06 3.21 3icfB1 PHE 421 HD2 0.00 0.05 -0.21 -0.04 7.28 7.08 3icfB1 PHE 421 HE2 -0.06 -0.05 -0.37 -0.04 7.38 6.85 3icfB1 PHE 421 HZ -0.06 -0.09 -0.30 -0.04 7.32 6.83 3icfB1 LEU 422 H 0.15 0.68 -0.05 -0.55 8.37 8.60 3icfB1 LEU 422 HA -0.03 -0.02 0.28 -0.75 4.35 3.83 3icfB1 LEU 422 HB2 0.04 0.04 0.07 -0.04 1.64 1.75 3icfB1 LEU 422 HB3 0.00 0.09 -0.19 -0.04 1.64 1.50 3icfB1 LEU 422 HG 0.15 0.10 -0.12 -0.04 1.64 1.74 3icfB1 LEU 422 HD13 0.05 0.09 -0.10 -0.04 0.93 0.94 3icfB1 LEU 422 HD23 0.10 -0.04 -0.41 -0.04 0.89 0.50 3icfB1 ARG 423 H -0.03 0.60 -0.05 -0.55 8.46 8.44 3icfB1 ARG 423 HA -0.06 0.06 0.49 -0.75 4.34 4.07 3icfB1 ARG 423 HB2 -0.04 -0.05 -0.01 -0.04 1.90 1.76 3icfB1 ARG 423 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.78 3icfB1 ARG 423 HG2 -0.00 0.33 0.10 -0.04 1.67 2.05 3icfB1 ARG 423 HG3 -0.02 0.08 0.13 -0.04 1.67 1.82 3icfB1 ARG 423 HD2 0.00 -0.07 -0.12 -0.04 3.22 2.99 3icfB1 ARG 423 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.09 3icfB1 ASN 424 H -0.11 0.59 -0.03 -0.55 8.53 8.44 3icfB1 ASN 424 HA -0.11 -0.06 0.52 -0.75 4.76 4.36 3icfB1 ASN 424 HB2 -0.22 0.19 0.17 -0.04 2.88 2.98 3icfB1 ASN 424 HB3 -0.18 -0.06 0.04 -0.04 2.79 2.55 3icfB1 ASN 424 HD21 -0.02 -0.17 0.01 -0.04 7.03 6.82 3icfB1 ASN 424 HD22 -0.03 0.12 -0.03 -0.04 7.74 7.76 3icfB1 ASN 425 H -0.30 0.37 -0.47 -0.55 8.53 7.58 3icfB1 ASN 425 HA -0.24 0.08 0.79 -0.75 4.76 4.64 3icfB1 ASN 425 HB2 -0.61 0.19 0.04 -0.04 2.88 2.46 3icfB1 ASN 425 HB3 -0.33 -0.12 0.11 -0.04 2.79 2.41 3icfB1 ASN 425 HD21 -1.09 0.16 0.02 -0.04 7.03 6.09 3icfB1 ASN 425 HD22 -1.59 0.60 0.09 -0.04 7.74 6.80 3icfB1 LYS 426 H -0.14 0.27 -0.24 -0.55 8.42 7.76 3icfB1 LYS 426 HA -0.09 -0.00 0.36 -0.75 4.32 3.84 3icfB1 LYS 426 HB2 -0.10 0.10 -0.14 -0.04 1.87 1.69 3icfB1 LYS 426 HB3 -0.08 -0.06 0.22 -0.04 1.79 1.83 3icfB1 LYS 426 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 3icfB1 LYS 426 HG3 -0.09 0.09 -0.12 -0.04 1.46 1.29 3icfB1 LYS 426 HD2 -0.08 -0.01 -0.07 -0.04 1.69 1.49 3icfB1 LYS 426 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.54 3icfB1 LYS 426 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 3icfB1 LYS 426 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 3icfB1 LEU 427 H -0.11 0.57 -0.02 -0.55 8.37 8.26 3icfB1 LEU 427 HA -0.14 0.22 0.83 -0.75 4.35 4.51 3icfB1 LEU 427 HB2 -0.04 -0.07 -0.09 -0.04 1.64 1.39 3icfB1 LEU 427 HB3 -0.08 0.05 -0.05 -0.04 1.64 1.52 3icfB1 LEU 427 HG -0.13 0.08 -0.32 -0.04 1.64 1.23 3icfB1 LEU 427 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.81 3icfB1 LEU 427 HD23 -0.08 0.00 -0.34 -0.04 0.89 0.44 3icfB1 ARG 428 H -0.24 0.54 0.39 -0.55 8.46 8.60 3icfB1 ARG 428 HA -0.04 0.13 0.99 -0.75 4.34 4.66 3icfB1 ARG 428 HB2 -0.29 0.05 0.17 -0.04 1.90 1.80 3icfB1 ARG 428 HB3 0.07 -0.07 0.00 -0.04 1.80 1.76 3icfB1 ARG 428 HG2 -0.08 0.04 -0.03 -0.04 1.67 1.56 3icfB1 ARG 428 HG3 -0.25 0.02 0.04 -0.04 1.67 1.44 3icfB1 ARG 428 HD2 0.10 -0.04 -0.02 -0.04 3.22 3.21 3icfB1 ARG 428 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.18 3icfB1 LYS 429 H -0.04 0.46 0.35 -0.55 8.42 8.64 3icfB1 LYS 429 HA 0.06 0.26 0.90 -0.75 4.32 4.78 3icfB1 LYS 429 HB2 0.16 -0.13 -0.14 -0.04 1.87 1.72 3icfB1 LYS 429 HB3 0.16 0.14 -0.10 -0.04 1.79 1.95 3icfB1 LYS 429 HG2 0.13 0.23 -0.06 -0.04 1.46 1.71 3icfB1 LYS 429 HG3 0.23 -0.19 -0.43 -0.04 1.46 1.03 3icfB1 LYS 429 HD2 0.42 -0.07 -0.14 -0.04 1.69 1.86 3icfB1 LYS 429 HD3 0.26 0.10 -0.09 -0.04 1.68 1.91 3icfB1 LYS 429 HE2 0.26 -0.11 -0.10 -0.04 2.99 3.00 3icfB1 LYS 429 HE3 0.26 -0.13 -0.04 -0.04 2.99 3.05 3icfB1 ILE 430 H 0.06 0.67 0.36 -0.55 8.25 8.80 3icfB1 ILE 430 HA -0.04 0.18 0.96 -0.75 4.18 4.53 3icfB1 ILE 430 HB 0.11 -0.07 0.15 -0.04 1.89 2.04 3icfB1 ILE 430 HG12 0.11 -0.00 -0.03 -0.04 1.49 1.52 3icfB1 ILE 430 HG13 0.08 -0.06 -0.06 -0.04 1.21 1.13 3icfB1 ILE 430 HG23 0.07 0.01 -0.22 -0.04 0.93 0.75 3icfB1 ILE 430 HD13 0.08 0.01 -0.09 -0.04 0.88 0.84 3icfB1 PHE 431 H -0.04 0.61 0.20 -0.55 8.34 8.55 3icfB1 PHE 431 HA -0.01 0.16 0.85 -0.75 4.62 4.87 3icfB1 PHE 431 HB2 -0.02 -0.03 -0.04 -0.04 3.15 3.02 3icfB1 PHE 431 HB3 -0.05 0.04 -0.07 -0.04 3.06 2.95 3icfB1 PHE 431 HD2 -0.04 0.15 -0.21 -0.04 7.28 7.13 3icfB1 PHE 431 HE2 -0.22 -0.02 -0.18 -0.04 7.38 6.92 3icfB1 PHE 431 HZ -0.86 -0.08 -0.17 -0.04 7.32 6.17 3icfB1 ARG 432 H 0.11 0.25 0.22 -0.55 8.46 8.48 3icfB1 ARG 432 HA 0.04 0.15 0.76 -0.75 4.34 4.54 3icfB1 ARG 432 HB2 0.01 0.31 0.05 -0.04 1.90 2.23 3icfB1 ARG 432 HB3 0.04 -0.01 -0.21 -0.04 1.80 1.58 3icfB1 ARG 432 HG2 0.15 -0.07 -0.10 -0.04 1.67 1.61 3icfB1 ARG 432 HG3 0.10 -0.19 -0.10 -0.04 1.67 1.44 3icfB1 ARG 432 HD2 0.06 -0.18 -0.02 -0.04 3.22 3.03 3icfB1 ARG 432 HD3 0.03 -0.07 -0.14 -0.04 3.22 2.99 3icfB1 SER 433 H -0.08 0.74 0.22 -0.55 8.46 8.79 3icfB1 SER 433 HA 0.02 0.12 0.86 -0.75 4.49 4.73 3icfB1 SER 433 HB2 -0.02 0.18 0.33 -0.04 3.95 4.40 3icfB1 SER 433 HB3 0.04 -0.35 0.39 -0.04 3.93 3.98 3icfB1 HIS 434 H -0.10 -0.00 0.20 -0.55 8.41 7.97 3icfB1 HIS 434 HA -0.26 -0.15 0.40 -0.75 4.63 3.87 3icfB1 HIS 434 HB2 -1.12 0.14 -0.35 -0.04 3.26 1.89 3icfB1 HIS 434 HB3 -0.29 0.29 -0.06 -0.04 3.20 3.10 3icfB1 HIS 434 HD2 -0.04 0.21 -0.24 -0.04 6.97 6.86 3icfB1 HIS 434 HE1 -0.40 -0.13 0.05 -0.04 7.75 7.22 3icfB1 GLU 435 H -0.03 0.37 -0.80 -0.55 8.60 7.60 3icfB1 GLU 435 HA -0.23 0.06 0.72 -0.75 4.29 4.09 3icfB1 GLU 435 HB2 -0.12 0.08 0.02 -0.04 2.09 2.03 3icfB1 GLU 435 HB3 -0.18 0.01 -0.00 -0.04 1.99 1.78 3icfB1 GLU 435 HG2 -0.21 -0.05 0.09 -0.04 2.34 2.14 3icfB1 GLU 435 HG3 -0.19 0.11 -0.27 -0.04 2.34 1.95 3icfB1 LEU 436 H -0.48 0.09 0.05 -0.55 8.37 7.48 3icfB1 LEU 436 HA -2.20 0.03 0.54 -0.75 4.35 1.98 3icfB1 LEU 436 HB2 -0.91 -0.02 0.09 -0.04 1.64 0.76 3icfB1 LEU 436 HB3 -0.42 -0.00 0.08 -0.04 1.64 1.26 3icfB1 LEU 436 HG -0.71 0.06 0.07 -0.04 1.64 1.02 3icfB1 LEU 436 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.71 3icfB1 LEU 436 HD23 -0.19 -0.00 -0.21 -0.04 0.89 0.45 3icfB1 ARG 437 H -0.53 0.26 0.11 -0.55 8.46 7.74 3icfB1 ARG 437 HA -0.16 0.18 0.47 -0.75 4.34 4.07 3icfB1 ARG 437 HB2 -0.06 0.04 -0.28 -0.04 1.90 1.56 3icfB1 ARG 437 HB3 -0.07 0.04 -0.28 -0.04 1.80 1.46 3icfB1 ARG 437 HG2 -0.14 0.08 -0.60 -0.04 1.67 0.97 3icfB1 ARG 437 HG3 -0.06 0.08 -0.24 -0.04 1.67 1.41 3icfB1 ARG 437 HD2 -0.07 -0.07 -0.08 -0.04 3.22 2.97 3icfB1 ARG 437 HD3 -0.12 0.13 0.06 -0.04 3.22 3.25 3icfB1 GLY 439 HA2 -0.02 -0.09 0.34 -0.51 4.01 3.72 3icfB1 GLY 439 HA3 -0.02 0.01 0.27 -0.51 4.01 3.76 3icfB1 GLY 440 H -0.02 0.56 -0.70 -0.55 8.43 7.72 3icfB1 GLY 440 HA2 0.03 0.18 0.24 -0.51 4.01 3.95 3icfB1 GLY 440 HA3 -0.03 0.02 -0.27 -0.51 4.01 3.22 3icfB1 VAL 441 H -0.02 0.63 0.20 -0.55 8.24 8.49 3icfB1 VAL 441 HA -0.02 0.36 0.65 -0.75 4.13 4.36 3icfB1 VAL 441 HB -0.09 -0.03 0.22 -0.04 2.12 2.18 3icfB1 VAL 441 HG13 -0.08 -0.04 -0.02 -0.04 0.97 0.79 3icfB1 VAL 441 HG23 -0.08 0.01 -0.21 -0.04 0.95 0.63 3icfB1 GLN 442 H -0.02 0.81 0.25 -0.55 8.47 8.97 3icfB1 GLN 442 HA 0.03 0.08 0.96 -0.75 4.36 4.68 3icfB1 GLN 442 HB2 -0.02 -0.06 -0.15 -0.04 2.15 1.87 3icfB1 GLN 442 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 3icfB1 GLN 442 HG2 -0.02 -0.07 -0.16 -0.04 2.40 2.10 3icfB1 GLN 442 HG3 0.03 0.12 -0.44 -0.04 2.39 2.05 3icfB1 GLN 442 HE21 0.02 -0.10 0.04 -0.04 6.97 6.90 3icfB1 GLN 442 HE22 0.03 0.12 0.03 -0.04 7.69 7.83 3icfB1 PHE 443 H 0.18 0.14 0.19 -0.55 8.34 8.30 3icfB1 PHE 443 HA -0.01 0.20 0.72 -0.75 4.62 4.78 3icfB1 PHE 443 HB2 -0.02 0.18 0.11 -0.04 3.15 3.38 3icfB1 PHE 443 HB3 -0.01 0.06 0.22 -0.04 3.06 3.28 3icfB1 PHE 443 HD2 0.00 0.10 -0.14 -0.04 7.28 7.20 3icfB1 PHE 443 HE2 0.02 -0.07 -0.12 -0.04 7.38 7.16 3icfB1 PHE 443 HZ 0.02 0.02 -0.16 -0.04 7.32 7.17 3icfB1 GLU 444 H -0.33 0.83 0.27 -0.55 8.60 8.83 3icfB1 GLU 444 HA -0.09 0.09 0.91 -0.75 4.29 4.44 3icfB1 GLU 444 HB2 -0.09 0.17 -0.17 -0.04 2.09 1.95 3icfB1 GLU 444 HB3 -0.10 -0.14 -0.04 -0.04 1.99 1.67 3icfB1 GLU 444 HG2 -0.04 -0.07 -0.21 -0.04 2.34 1.98 3icfB1 GLU 444 HG3 -0.03 0.02 -0.83 -0.04 2.34 1.45 3icfB1 GLN 445 H -0.10 0.17 0.10 -0.55 8.47 8.10 3icfB1 GLN 445 HA -0.07 0.04 0.36 -0.75 4.36 3.94 3icfB1 GLN 445 HB2 -0.09 0.07 -0.18 -0.04 2.15 1.90 3icfB1 GLN 445 HB3 -0.05 -0.04 0.16 -0.04 2.02 2.05 3icfB1 GLN 445 HG2 -0.12 0.08 0.01 -0.04 2.40 2.33 3icfB1 GLN 445 HG3 -0.13 -0.01 -0.16 -0.04 2.39 2.05 3icfB1 GLN 445 HE21 -0.44 0.19 -0.08 -0.04 6.97 6.60 3icfB1 GLN 445 HE22 -0.27 0.38 0.14 -0.04 7.69 7.90 3icfB1 LYS 446 H -0.09 0.09 -0.22 -0.55 8.42 7.64 3icfB1 LYS 446 HA 0.03 0.01 0.25 -0.75 4.32 3.85 3icfB1 LYS 446 HB2 -0.02 0.17 -0.02 -0.04 1.87 1.96 3icfB1 LYS 446 HB3 0.03 -0.00 0.16 -0.04 1.79 1.94 3icfB1 LYS 446 HG2 -0.01 -0.10 -0.18 -0.04 1.46 1.13 3icfB1 LYS 446 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 3icfB1 LYS 446 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 3icfB1 LYS 446 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 3icfB1 LYS 446 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 3icfB1 LYS 446 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3icfB1 GLY 447 H -0.72 0.17 -0.40 -0.55 8.43 6.93 3icfB1 GLY 447 HA2 -1.78 -0.01 0.27 -0.51 4.01 1.98 3icfB1 GLY 447 HA3 -0.14 0.06 0.52 -0.51 4.01 3.95 3icfB1 LYS 448 H -0.14 0.51 -0.33 -0.55 8.42 7.91 3icfB1 LYS 448 HA 0.00 0.13 0.40 -0.75 4.32 4.10 3icfB1 LYS 448 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.83 3icfB1 LYS 448 HB3 0.03 -0.07 0.05 -0.04 1.79 1.77 3icfB1 LYS 448 HG2 -0.02 0.25 0.12 -0.04 1.46 1.76 3icfB1 LYS 448 HG3 0.01 -0.11 0.07 -0.04 1.46 1.39 3icfB1 LYS 448 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 3icfB1 LYS 448 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 3icfB1 LYS 448 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 3icfB1 LYS 448 HE3 0.02 -0.09 0.03 -0.04 2.99 2.91 3icfB1 LEU 449 H -0.18 0.31 -0.44 -0.55 8.37 7.52 3icfB1 LEU 449 HA 0.07 0.37 0.80 -0.75 4.35 4.85 3icfB1 LEU 449 HB2 0.05 -0.03 -0.28 -0.04 1.64 1.35 3icfB1 LEU 449 HB3 -0.05 -0.14 -0.21 -0.04 1.64 1.20 3icfB1 LEU 449 HG 0.09 0.16 -0.01 -0.04 1.64 1.85 3icfB1 LEU 449 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.96 3icfB1 LEU 449 HD23 -0.02 0.01 -0.31 -0.04 0.89 0.53 3icfB1 THR 451 HA 0.01 0.13 0.31 -0.75 4.39 4.08 3icfB1 THR 451 HB -0.03 -0.15 0.06 -0.04 4.32 4.16 3icfB1 THR 451 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.94 3icfB1 VAL 452 H -0.02 0.62 0.34 -0.55 8.24 8.64 3icfB1 VAL 452 HA -0.02 0.24 1.00 -0.75 4.13 4.59 3icfB1 VAL 452 HB -0.17 0.00 -0.08 -0.04 2.12 1.84 3icfB1 VAL 452 HG13 -0.11 -0.00 -0.16 -0.04 0.97 0.66 3icfB1 VAL 452 HG23 -0.10 -0.04 -0.35 -0.04 0.95 0.42 3icfB1 PHE 453 H 0.09 0.80 0.30 -0.55 8.34 8.98 3icfB1 PHE 453 HA -0.04 -0.07 0.88 -0.75 4.62 4.63 3icfB1 PHE 453 HB2 -0.09 0.26 -0.11 -0.04 3.15 3.17 3icfB1 PHE 453 HB3 -0.09 0.07 0.19 -0.04 3.06 3.20 3icfB1 PHE 453 HD2 -0.12 0.11 -0.17 -0.04 7.28 7.06 3icfB1 PHE 453 HE2 -0.23 0.11 -0.07 -0.04 7.38 7.15 3icfB1 PHE 453 HZ -1.29 -0.04 -0.04 -0.04 7.32 5.91 3icfB1 SER 454 H -0.42 0.34 -0.02 -0.55 8.46 7.81 3icfB1 SER 454 HA 0.01 -0.03 0.97 -0.75 4.49 4.69 3icfB1 SER 454 HB2 0.15 0.16 0.03 -0.04 3.95 4.25 3icfB1 SER 454 HB3 0.42 0.01 0.14 -0.04 3.93 4.46 3icfB1 ALA 455 H -0.65 0.09 -0.26 -0.55 8.40 7.04 3icfB1 ALA 455 HA 0.04 0.20 0.82 -0.75 4.34 4.65 3icfB1 ALA 455 HB3 -0.17 -0.04 -0.16 -0.04 1.41 1.01 3icfB1 PRO 456 HA 0.02 0.20 0.12 -0.51 4.44 4.27 3icfB1 PRO 456 HB2 -0.03 -0.09 -0.13 -0.04 2.28 2.00 3icfB1 PRO 456 HB3 -0.34 0.05 -0.07 -0.04 2.02 1.62 3icfB1 PRO 456 HG2 0.13 -0.08 -0.05 -0.04 2.03 1.99 3icfB1 PRO 456 HG3 0.10 0.12 -0.20 -0.04 2.03 2.02 3icfB1 PRO 456 HD2 0.16 0.07 0.07 -0.04 3.68 3.94 3icfB1 PRO 456 HD3 -0.01 0.21 -0.33 -0.04 3.65 3.47 3icfB1 ASN 457 H 0.07 0.68 0.13 -0.55 8.53 8.86 3icfB1 ASN 457 HA 0.10 -0.22 0.32 -0.75 4.76 4.21 3icfB1 ASN 457 HB2 0.06 0.04 -0.00 -0.04 2.88 2.94 3icfB1 ASN 457 HB3 0.10 0.12 0.03 -0.04 2.79 3.00 3icfB1 ASN 457 HD21 0.05 0.14 -0.17 -0.04 7.03 7.01 3icfB1 ASN 457 HD22 0.07 0.05 -0.04 -0.04 7.74 7.78 3icfB1 TYR 458 H 0.30 0.15 -0.19 -0.55 8.29 8.00 3icfB1 TYR 458 HA 0.15 0.10 0.23 -0.75 4.56 4.28 3icfB1 TYR 458 HB2 0.28 0.23 0.09 -0.04 3.06 3.62 3icfB1 TYR 458 HB3 0.10 -0.12 0.06 -0.04 2.98 2.98 3icfB1 TYR 458 HD2 0.12 0.00 -0.04 -0.04 7.15 7.20 3icfB1 TYR 458 HE2 0.02 0.02 -0.04 -0.04 6.85 6.82 3icfB1 CYS 459 H -0.14 0.18 0.14 -0.55 8.50 8.13 3icfB1 CYS 459 HA -0.11 0.05 0.33 -0.75 4.58 4.10 3icfB1 CYS 459 HB2 -0.27 0.01 -0.19 -0.04 2.97 2.48 3icfB1 CYS 459 HB3 -0.13 0.05 0.21 -0.04 2.97 3.05 3icfB1 ASP 460 H 0.10 0.20 -0.15 -0.55 8.40 8.01 3icfB1 ASP 460 HA 0.11 0.07 0.28 -0.75 4.63 4.33 3icfB1 ASP 460 HB2 0.07 0.13 0.02 -0.04 2.71 2.89 3icfB1 ASP 460 HB3 0.07 -0.03 0.22 -0.04 2.70 2.92 3icfB1 SER 461 H 0.06 0.35 -0.44 -0.55 8.46 7.89 3icfB1 SER 461 HA 0.03 0.18 0.90 -0.75 4.49 4.84 3icfB1 SER 461 HB2 0.00 0.08 -0.17 -0.04 3.95 3.82 3icfB1 SER 461 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.89 3icfB1 GLN 462 H 0.10 0.45 0.01 -0.55 8.47 8.48 3icfB1 GLN 462 HA 0.04 0.16 0.22 -0.75 4.36 4.03 3icfB1 GLN 462 HB2 0.15 -0.18 0.07 -0.04 2.15 2.15 3icfB1 GLN 462 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 3icfB1 GLN 462 HG2 0.23 0.10 -0.02 -0.04 2.40 2.68 3icfB1 GLN 462 HG3 0.22 0.00 -0.01 -0.04 2.39 2.56 3icfB1 GLN 462 HE21 0.03 0.01 -0.06 -0.04 6.97 6.91 3icfB1 GLN 462 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 3icfB1 GLY 463 H 0.06 0.06 -0.35 -0.55 8.43 7.66 3icfB1 GLY 463 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 3icfB1 GLY 463 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 3icfB1 ASN 464 H 0.06 -0.16 -0.53 -0.55 8.53 7.35 3icfB1 ASN 464 HA -0.00 0.17 0.57 -0.75 4.76 4.74 3icfB1 ASN 464 HB2 -0.02 0.31 0.04 -0.04 2.88 3.17 3icfB1 ASN 464 HB3 -0.01 -0.00 -0.00 -0.04 2.79 2.73 3icfB1 ASN 464 HD21 0.44 0.24 -0.07 -0.04 7.03 7.59 3icfB1 ASN 464 HD22 0.15 0.37 -0.03 -0.04 7.74 8.19 3icfB1 LEU 465 H -0.03 0.18 0.15 -0.55 8.37 8.13 3icfB1 LEU 465 HA -0.11 0.07 0.76 -0.75 4.35 4.31 3icfB1 LEU 465 HB2 -0.04 -0.02 -0.03 -0.04 1.64 1.50 3icfB1 LEU 465 HB3 -0.08 0.11 0.07 -0.04 1.64 1.70 3icfB1 LEU 465 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 3icfB1 LEU 465 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 3icfB1 LEU 465 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 3icfB1 GLY 466 H -0.61 0.60 0.33 -0.55 8.43 8.20 3icfB1 GLY 466 HA2 -0.17 0.34 0.94 -0.51 4.01 4.61 3icfB1 GLY 466 HA3 -0.99 -0.04 0.32 -0.51 4.01 2.79 3icfB1 GLY 467 H 0.03 0.35 0.21 -0.55 8.43 8.47 3icfB1 GLY 467 HA2 0.06 0.23 0.99 -0.51 4.01 4.78 3icfB1 GLY 467 HA3 -0.01 0.07 0.03 -0.51 4.01 3.58 3icfB1 VAL 468 H -0.16 0.61 0.31 -0.55 8.24 8.45 3icfB1 VAL 468 HA -0.28 0.28 0.50 -0.75 4.13 3.87 3icfB1 VAL 468 HB -0.44 0.06 -0.16 -0.04 2.12 1.53 3icfB1 VAL 468 HG13 -1.20 -0.02 -0.19 -0.04 0.97 -0.49 3icfB1 VAL 468 HG23 -0.57 0.02 -0.14 -0.04 0.95 0.22 3icfB1 ILE 469 H -0.44 0.38 0.18 -0.55 8.25 7.82 3icfB1 ILE 469 HA -0.36 0.25 1.02 -0.75 4.18 4.33 3icfB1 ILE 469 HB -0.49 -0.05 0.13 -0.04 1.89 1.43 3icfB1 ILE 469 HG12 -0.39 0.03 -0.14 -0.04 1.49 0.95 3icfB1 ILE 469 HG13 -0.36 -0.04 -0.32 -0.04 1.21 0.45 3icfB1 ILE 469 HG23 -0.65 -0.02 -0.26 -0.04 0.93 -0.04 3icfB1 ILE 469 HD13 -0.88 0.01 -0.15 -0.04 0.88 -0.18 3icfB1 HIS 470 H -0.38 0.59 0.22 -0.55 8.41 8.30 3icfB1 HIS 470 HA -0.18 0.28 0.92 -0.75 4.63 4.90 3icfB1 HIS 470 HB2 -0.12 -0.14 0.14 -0.04 3.26 3.11 3icfB1 HIS 470 HB3 -0.14 0.07 -0.06 -0.04 3.20 3.03 3icfB1 HIS 470 HD2 -0.13 -0.03 -0.11 -0.04 6.97 6.66 3icfB1 HIS 470 HE1 -0.18 0.06 -0.09 -0.04 7.75 7.50 3icfB1 VAL 471 H -0.05 0.60 0.28 -0.55 8.24 8.52 3icfB1 VAL 471 HA -0.02 0.25 0.92 -0.75 4.13 4.53 3icfB1 VAL 471 HB -0.03 -0.05 0.00 -0.04 2.12 2.00 3icfB1 VAL 471 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 3icfB1 VAL 471 HG23 0.12 -0.04 -0.14 -0.04 0.95 0.86 3icfB1 VAL 472 H 0.04 0.93 0.02 -0.55 8.24 8.68 3icfB1 VAL 472 HA 0.04 0.24 0.67 -0.75 4.13 4.33 3icfB1 VAL 472 HB 0.05 -0.06 -0.10 -0.04 2.12 1.98 3icfB1 VAL 472 HG13 0.08 0.03 -0.12 -0.04 0.97 0.91 3icfB1 VAL 472 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 3icfB1 PRO 473 HA 0.05 -0.11 0.42 -0.51 4.44 4.28 3icfB1 PRO 473 HB2 0.02 0.09 0.09 -0.04 2.28 2.45 3icfB1 PRO 473 HB3 0.03 -0.03 0.06 -0.04 2.02 2.03 3icfB1 PRO 473 HG2 0.04 -0.00 -0.20 -0.04 2.03 1.83 3icfB1 PRO 473 HG3 0.07 -0.04 -0.04 -0.04 2.03 1.98 3icfB1 PRO 473 HD2 0.06 0.31 0.13 -0.04 3.68 4.14 3icfB1 PRO 473 HD3 0.06 0.20 0.00 -0.04 3.65 3.87 3icfB1 GLY 474 H -0.01 0.06 0.20 -0.55 8.43 8.13 3icfB1 GLY 474 HA2 -0.08 -0.04 0.39 -0.51 4.01 3.76 3icfB1 GLY 474 HA3 -0.20 0.04 0.44 -0.51 4.01 3.78 3icfB1 HIS 475 H 0.01 0.43 -0.49 -0.55 8.41 7.82 3icfB1 HIS 475 HA -0.00 0.16 0.87 -0.75 4.63 4.90 3icfB1 HIS 475 HB2 -0.02 0.04 -0.08 -0.04 3.26 3.16 3icfB1 HIS 475 HB3 -0.02 -0.06 0.10 -0.04 3.20 3.18 3icfB1 HIS 475 HD2 -0.01 0.11 -0.18 -0.04 6.97 6.85 3icfB1 HIS 475 HE1 -0.00 -0.09 -0.04 -0.04 7.75 7.57 3icfB1 GLY 476 H 0.02 0.44 -0.15 -0.55 8.43 8.19 3icfB1 GLY 476 HA2 0.03 0.06 -0.16 -0.51 4.01 3.43 3icfB1 GLY 476 HA3 0.03 -0.21 -0.19 -0.51 4.01 3.12 3icfB1 ILE 477 H 0.01 0.54 0.23 -0.55 8.25 8.48 3icfB1 ILE 477 HA 0.01 0.09 0.84 -0.75 4.18 4.36 3icfB1 ILE 477 HB 0.01 -0.05 0.19 -0.04 1.89 2.00 3icfB1 ILE 477 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 3icfB1 ILE 477 HG13 0.02 0.10 -0.31 -0.04 1.21 0.98 3icfB1 ILE 477 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3icfB1 ILE 477 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 3icfB1 LEU 478 H -0.00 0.11 -0.01 -0.55 8.37 7.92 3icfB1 LEU 478 HA -0.03 0.12 0.44 -0.75 4.35 4.13 3icfB1 LEU 478 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 3icfB1 LEU 478 HB3 -0.03 -0.04 -0.14 -0.04 1.64 1.39 3icfB1 LEU 478 HG -0.01 0.05 -0.15 -0.04 1.64 1.48 3icfB1 LEU 478 HD13 0.01 0.02 -0.50 -0.04 0.93 0.42 3icfB1 LEU 478 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 3icfB1 GLN 479 H -0.08 0.47 0.33 -0.55 8.47 8.65 3icfB1 GLN 479 HA -0.05 0.09 0.51 -0.75 4.36 4.15 3icfB1 GLN 479 HB2 -0.05 0.13 -0.05 -0.04 2.15 2.14 3icfB1 GLN 479 HB3 -0.09 -0.12 0.07 -0.04 2.02 1.83 3icfB1 GLN 479 HG2 -0.07 0.23 -0.13 -0.04 2.40 2.38 3icfB1 GLN 479 HG3 -0.05 -0.07 0.11 -0.04 2.39 2.34 3icfB1 GLN 479 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 3icfB1 GLN 479 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.61 3icfB1 ALA 480 H -0.06 0.14 0.09 -0.55 8.40 8.03 3icfB1 ALA 480 HA -0.11 0.03 0.56 -0.75 4.34 4.06 3icfB1 ALA 480 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 3icfB1 GLY 481 H -0.22 0.11 0.16 -0.55 8.43 7.93 3icfB1 GLY 481 HA2 -0.21 -0.01 0.32 -0.51 4.01 3.59 3icfB1 GLY 481 HA3 -0.12 0.09 0.37 -0.51 4.01 3.85 3icfB1 ARG 482 H -0.31 0.26 -0.42 -0.55 8.46 7.44 3icfB1 ARG 482 HA -0.20 0.20 0.97 -0.75 4.34 4.57 3icfB1 ARG 482 HB2 -0.11 -0.03 -0.02 -0.04 1.90 1.70 3icfB1 ARG 482 HB3 -0.07 0.06 0.01 -0.04 1.80 1.76 3icfB1 ARG 482 HG2 -0.06 0.08 -0.20 -0.04 1.67 1.44 3icfB1 ARG 482 HG3 -0.08 0.03 -0.19 -0.04 1.67 1.38 3icfB1 ARG 482 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.07 3icfB1 ARG 482 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3icfB1 ASN 483 H -0.27 0.39 0.19 -0.55 8.53 8.30 3icfB1 ASN 483 HA -0.03 0.11 0.59 -0.75 4.76 4.67 3icfB1 ASN 483 HB2 -0.04 0.17 -0.03 -0.04 2.88 2.94 3icfB1 ASN 483 HB3 -0.06 0.01 0.11 -0.04 2.79 2.81 3icfB1 ASN 483 HD21 0.00 0.21 -0.03 -0.04 7.03 7.17 3icfB1 ASN 483 HD22 -0.02 0.58 -0.02 -0.04 7.74 8.24 3icfB1 ASP 484 H 0.12 0.25 0.10 -0.55 8.40 8.32 3icfB1 ASP 484 HA -0.02 0.16 0.82 -0.75 4.63 4.84 3icfB1 ASP 484 HB2 0.07 -0.00 0.15 -0.04 2.71 2.88 3icfB1 ASP 484 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.62 3icfB1 ASP 485 H 0.07 0.15 -0.10 -0.55 8.40 7.97 3icfB1 ASP 485 HA 0.09 0.18 0.84 -0.75 4.63 4.99 3icfB1 ASP 485 HB2 0.17 0.10 -0.06 -0.04 2.71 2.88 3icfB1 ASP 485 HB3 0.11 0.04 0.09 -0.04 2.70 2.90 3icfB1 GLN 486 H 0.05 0.22 0.12 -0.55 8.47 8.32 3icfB1 GLN 486 HA 0.02 0.17 0.36 -0.75 4.36 4.15 3icfB1 GLN 486 HB2 0.02 -0.00 0.07 -0.04 2.15 2.19 3icfB1 GLN 486 HB3 0.00 0.08 0.13 -0.04 2.02 2.18 3icfB1 GLN 486 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.33 3icfB1 GLN 486 HG3 0.01 0.02 0.04 -0.04 2.39 2.43 3icfB1 GLN 486 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 3icfB1 GLN 486 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 3icfB1 ASN 487 H 0.09 0.06 -0.52 -0.55 8.53 7.61 3icfB1 ASN 487 HA 0.05 0.16 0.90 -0.75 4.76 5.11 3icfB1 ASN 487 HB2 0.22 0.07 -0.08 -0.04 2.88 3.05 3icfB1 ASN 487 HB3 0.14 0.01 -0.05 -0.04 2.79 2.84 3icfB1 ASN 487 HD21 0.07 0.04 -0.04 -0.04 7.03 7.06 3icfB1 ASN 487 HD22 0.24 0.07 -0.05 -0.04 7.74 7.95 3icfB1 LEU 488 H 0.03 0.27 -0.13 -0.55 8.37 8.00 3icfB1 LEU 488 HA -0.04 0.44 0.78 -0.75 4.35 4.77 3icfB1 LEU 488 HB2 0.01 -0.08 0.08 -0.04 1.64 1.61 3icfB1 LEU 488 HB3 -0.07 0.06 -0.11 -0.04 1.64 1.48 3icfB1 LEU 488 HG -0.20 0.11 -0.15 -0.04 1.64 1.36 3icfB1 LEU 488 HD13 -0.29 -0.01 -0.27 -0.04 0.93 0.32 3icfB1 LEU 488 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 3icfB1 ILE 489 H -0.01 0.68 0.27 -0.55 8.25 8.64 3icfB1 ILE 489 HA 0.00 0.10 0.67 -0.75 4.18 4.20 3icfB1 ILE 489 HB 0.14 -0.03 0.13 -0.04 1.89 2.09 3icfB1 ILE 489 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 3icfB1 ILE 489 HG13 0.02 -0.06 -0.31 -0.04 1.21 0.82 3icfB1 ILE 489 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.77 3icfB1 ILE 489 HD13 -0.04 0.04 -0.07 -0.04 0.88 0.78 3icfB1 ILE 490 H -0.03 0.20 0.07 -0.55 8.25 7.95 3icfB1 ILE 490 HA -0.15 0.28 0.92 -0.75 4.18 4.47 3icfB1 ILE 490 HB -0.04 -0.07 0.14 -0.04 1.89 1.88 3icfB1 ILE 490 HG12 -0.05 -0.06 -0.06 -0.04 1.49 1.27 3icfB1 ILE 490 HG13 -0.05 0.12 -0.09 -0.04 1.21 1.15 3icfB1 ILE 490 HG23 -0.07 0.02 -0.07 -0.04 0.93 0.78 3icfB1 ILE 490 HD13 -0.14 -0.01 -0.24 -0.04 0.88 0.45 3icfB1 GLU 491 H -0.19 0.42 0.25 -0.55 8.60 8.54 3icfB1 GLU 491 HA 0.06 0.19 0.87 -0.75 4.29 4.65 3icfB1 GLU 491 HB2 -0.00 0.02 -0.04 -0.04 2.09 2.03 3icfB1 GLU 491 HB3 0.26 -0.03 0.15 -0.04 1.99 2.33 3icfB1 GLU 491 HG2 0.12 0.01 -0.38 -0.04 2.34 2.05 3icfB1 GLU 491 HG3 0.30 0.01 -0.18 -0.04 2.34 2.43 3icfB1 THR 492 H 0.21 0.19 0.21 -0.55 8.28 8.33 3icfB1 THR 492 HA 0.18 0.27 0.98 -0.75 4.39 5.06 3icfB1 THR 492 HB 0.03 -0.00 0.10 -0.04 4.32 4.41 3icfB1 THR 492 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 3icfB1 PHE 493 H -0.03 0.66 0.29 -0.55 8.34 8.71 3icfB1 PHE 493 HA 0.09 0.06 0.65 -0.75 4.62 4.66 3icfB1 PHE 493 HB2 -0.00 0.00 0.03 -0.04 3.15 3.14 3icfB1 PHE 493 HB3 0.23 0.09 -0.25 -0.04 3.06 3.09 3icfB1 PHE 493 HD2 0.21 0.07 -0.35 -0.04 7.28 7.17 3icfB1 PHE 493 HE2 0.08 0.07 -0.17 -0.04 7.38 7.31 3icfB1 PHE 493 HZ 0.07 0.18 -0.04 -0.04 7.32 7.49 3icfB1 GLU 494 H 0.15 0.14 0.12 -0.55 8.60 8.46 3icfB1 GLU 494 HA -0.03 0.10 0.76 -0.75 4.29 4.37 3icfB1 GLU 494 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 3icfB1 GLU 494 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 3icfB1 GLU 494 HG2 0.02 0.02 -0.13 -0.04 2.34 2.22 3icfB1 GLU 494 HG3 0.06 -0.01 -0.00 -0.04 2.34 2.34 3icfB1 ALA 495 H 0.02 0.09 0.08 -0.55 8.40 8.04 3icfB1 ALA 495 HA 0.11 0.07 0.44 -0.75 4.34 4.21 3icfB1 ALA 495 HB3 0.07 -0.00 -0.15 -0.04 1.41 1.29 3icfB1 VAL 496 H 0.11 0.16 0.10 -0.55 8.24 8.06 3icfB1 VAL 496 HA 0.04 0.12 0.72 -0.75 4.13 4.26 3icfB1 VAL 496 HB 0.09 -0.03 -0.05 -0.04 2.12 2.09 3icfB1 VAL 496 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.88 3icfB1 VAL 496 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 3icfB1 GLU 497 H 0.00 0.09 0.10 -0.55 8.60 8.25 3icfB1 GLU 497 HA -0.12 0.10 0.57 -0.75 4.29 4.09 3icfB1 GLU 497 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 3icfB1 GLU 497 HB3 -0.10 0.04 0.03 -0.04 1.99 1.93 3icfB1 GLU 497 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 3icfB1 GLU 497 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3icfB1 HIS 498 H -0.39 0.26 0.20 -0.55 8.41 7.94 3icfB1 HIS 498 HA -0.82 0.14 0.64 -0.75 4.63 3.83 3icfB1 HIS 498 HB2 -1.10 -0.02 0.13 -0.04 3.26 2.24 3icfB1 HIS 498 HB3 -0.43 -0.02 -0.14 -0.04 3.20 2.56 3icfB1 HIS 498 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 3icfB1 HIS 498 HE1 0.18 0.23 0.06 -0.04 7.75 8.18 3icfB1 PRO 499 HA 0.03 0.01 0.30 -0.51 4.44 4.28 3icfB1 PRO 499 HB2 0.48 0.03 -0.03 -0.04 2.28 2.72 3icfB1 PRO 499 HB3 0.18 0.03 0.06 -0.04 2.02 2.26 3icfB1 PRO 499 HG2 0.21 0.08 0.07 -0.04 2.03 2.35 3icfB1 PRO 499 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 3icfB1 PRO 499 HD2 -0.84 0.07 0.17 -0.04 3.68 3.05 3icfB1 PRO 499 HD3 -1.40 0.13 0.22 -0.04 3.65 2.56 3icfB1 ASP 500 H 0.08 0.09 0.12 -0.55 8.40 8.14 3icfB1 ASP 500 HA 0.07 0.10 0.36 -0.75 4.63 4.41 3icfB1 ASP 500 HB2 0.04 -0.02 0.22 -0.04 2.71 2.91 3icfB1 ASP 500 HB3 0.02 0.01 0.15 -0.04 2.70 2.84 3icfB1 ILE 501 H 0.27 0.74 0.49 -0.55 8.25 9.21 3icfB1 ILE 501 HA -0.05 0.05 0.82 -0.75 4.18 4.24 3icfB1 ILE 501 HB 0.13 -0.00 -0.09 -0.04 1.89 1.89 3icfB1 ILE 501 HG12 -0.17 0.01 0.04 -0.04 1.49 1.33 3icfB1 ILE 501 HG13 0.02 0.00 -0.38 -0.04 1.21 0.81 3icfB1 ILE 501 HG23 -0.59 0.01 -0.07 -0.04 0.93 0.24 3icfB1 ILE 501 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 3icfB1 LYS 502 H -0.12 0.07 0.07 -0.55 8.42 7.89 3icfB1 LYS 502 HA 0.01 0.07 0.45 -0.75 4.32 4.10 3icfB1 LYS 502 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.80 3icfB1 LYS 502 HB3 -0.12 -0.06 0.07 -0.04 1.79 1.63 3icfB1 LYS 502 HG2 -0.13 0.13 -0.16 -0.04 1.46 1.26 3icfB1 LYS 502 HG3 -0.06 0.11 0.10 -0.04 1.46 1.56 3icfB1 LYS 502 HD2 -0.05 -0.09 0.04 -0.04 1.69 1.55 3icfB1 LYS 502 HD3 -0.08 -0.07 0.05 -0.04 1.68 1.54 3icfB1 LYS 502 HE2 -0.05 0.09 0.07 -0.04 2.99 3.05 3icfB1 LYS 502 HE3 -0.04 -0.01 0.07 -0.04 2.99 2.98 3icfB1 PRO 503 HA -0.05 0.11 0.71 -0.51 4.44 4.70 3icfB1 PRO 503 HB2 -0.03 0.03 0.12 -0.04 2.28 2.35 3icfB1 PRO 503 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.96 3icfB1 PRO 503 HG2 -0.02 0.06 0.06 -0.04 2.03 2.08 3icfB1 PRO 503 HG3 0.02 -0.01 -0.11 -0.04 2.03 1.89 3icfB1 PRO 503 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 3icfB1 PRO 503 HD3 0.03 0.12 0.12 -0.04 3.65 3.87 3icfB1 ALA 505 HA -0.32 0.00 0.31 -0.75 4.34 3.58 3icfB1 ALA 505 HB3 -0.66 -0.00 -0.01 -0.04 1.41 0.69 3icfB1 TYR 506 H -0.14 0.18 -0.01 -0.55 8.29 7.77 3icfB1 TYR 506 HA -0.20 0.23 0.70 -0.75 4.56 4.54 3icfB1 TYR 506 HB2 -0.15 -0.06 -0.11 -0.04 3.06 2.69 3icfB1 TYR 506 HB3 -0.18 0.06 -0.18 -0.04 2.98 2.64 3icfB1 TYR 506 HD2 -0.52 -0.01 -0.03 -0.04 7.15 6.55 3icfB1 TYR 506 HE2 -0.53 0.11 0.05 -0.04 6.85 6.44