============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. HIS 1 0.900 70.940 323.912 237.567 -99.200 -91.000 HIS 4 0.900 71.316 319.472 228.823 -99.200 -91.000 TYR 6 0.840 74.881 317.864 224.563 -99.200 -91.000 HIS 7 0.900 73.147 328.042 224.131 -99.200 -91.000 TRP 14 1.040 68.447 337.403 215.652 -99.200 -91.000 TRP6 14 1.020 67.233 339.425 215.213 -99.200 -91.000 TRP 32 1.040 67.603 343.426 188.378 -99.200 -91.000 TRP6 32 1.020 69.562 342.118 188.319 -99.200 -91.000 PHE 33 1.000 67.300 337.200 187.044 -99.200 -91.000 HIS 34 0.900 61.040 336.869 184.426 -99.200 -91.000 PHE 35 1.000 56.887 340.757 186.657 -99.200 -91.000 TYR 53 0.840 75.765 343.362 213.749 -99.200 -91.000 TRP 55 1.040 71.688 332.691 213.769 -99.200 -91.000 TRP6 55 1.020 69.902 331.822 212.459 -99.200 -91.000 TRP 56 1.040 76.637 333.714 212.001 -99.200 -91.000 TRP6 56 1.020 76.741 334.315 209.667 -99.200 -91.000 PHE 65 1.000 80.767 339.536 224.675 -99.200 -91.000 HIS 68 0.900 74.577 329.917 227.645 -99.200 -91.000 HIS 69 0.900 79.163 328.378 221.684 -99.200 -91.000 TYR 79 0.840 80.944 315.521 214.991 -99.200 -91.000 PHE 84 1.000 78.042 326.348 204.792 -99.200 -91.000 PHE 91 1.000 76.194 325.968 194.534 -99.200 -91.000 PHE 92 1.000 82.423 326.438 194.301 -99.200 -91.000 PHE 95 1.000 77.638 325.955 189.542 -99.200 -91.000 PHE 96 1.000 85.657 322.387 189.634 -99.200 -91.000 TRP 97 1.040 78.364 315.864 185.521 -99.200 -91.000 TRP6 97 1.020 77.123 314.519 187.028 -99.200 -91.000 PHE 99 1.000 86.105 323.059 182.099 -99.200 -91.000 TYR 100 0.840 87.020 318.330 183.919 -99.200 -91.000 HIS 101 0.900 77.537 316.620 179.157 -99.200 -91.000 TRP 114 1.040 87.346 323.681 176.141 -99.200 -91.000 TRP6 114 1.020 85.044 324.308 176.387 -99.200 -91.000 HIS 120 0.900 90.962 334.278 169.920 -99.200 -91.000 TRP 144 1.040 102.967 333.918 211.855 -99.200 -91.000 TRP6 144 1.020 103.323 335.912 210.595 -99.200 -91.000 HIS 146 0.900 95.026 326.823 214.461 -99.200 -91.000 HIS 147 0.900 100.809 326.093 214.007 -99.200 -91.000 HIS 156 0.900 105.023 338.034 216.435 -99.200 -91.000 PHE 162 1.000 96.682 344.475 207.358 -99.200 -91.000 TYR 170 0.840 97.944 341.177 194.752 -99.200 -91.000 PHE 171 1.000 91.189 334.718 193.818 -99.200 -91.000 TYR 179 0.840 85.102 337.479 186.862 -99.200 -91.000 TYR 180 0.840 86.848 347.108 182.111 -99.200 -91.000 PHE 184 1.000 87.165 334.394 178.507 -99.200 -91.000 TYR 191 0.840 86.538 329.448 177.468 -99.200 -91.000 PHE 195 1.000 87.126 332.421 183.086 -99.200 -91.000 PHE 196 1.000 83.510 335.719 182.536 -99.200 -91.000 PHE 201 1.000 77.071 330.500 192.247 -99.200 -91.000 HIS 202 0.900 87.732 330.633 194.064 -99.200 -91.000 HIS 205 0.900 81.090 329.800 197.806 -99.200 -91.000 PHE 212 1.000 83.789 332.457 209.737 -99.200 -91.000 PHE 217 1.000 92.806 342.717 212.240 -99.200 -91.000 PHE 218 1.000 87.691 345.203 212.636 -99.200 -91.000 PHE 223 1.000 92.857 342.432 224.357 -99.200 -91.000 HIS 224 0.900 84.821 339.138 221.036 -99.200 -91.000 PHE 225 1.000 88.758 334.537 217.837 -99.200 -91.000 HIS 229 0.900 85.732 328.046 223.285 -99.200 -91.000 HIS 230 0.900 91.792 328.908 219.101 -99.200 -91.000 PHE 231 1.000 83.966 325.713 215.139 -99.200 -91.000 PHE 233 1.000 92.473 331.512 213.269 -99.200 -91.000 TRP 238 1.040 88.838 323.666 210.095 -99.200 -91.000 TRP6 238 1.020 87.085 322.715 211.455 -99.200 -91.000 TYR 239 0.840 83.504 329.340 203.570 -99.200 -91.000 TRP 240 1.040 91.897 331.881 203.258 -99.200 -91.000 TRP6 240 1.020 90.599 333.515 202.088 -99.200 -91.000 HIS 241 0.900 93.878 325.995 205.165 -99.200 -91.000 PHE 242 1.000 84.631 325.297 199.981 -99.200 -91.000 TRP 247 1.040 93.098 329.678 192.225 -99.200 -91.000 TRP6 247 1.020 91.883 330.896 190.529 -99.200 -91.000 PHE 249 1.000 90.189 319.552 192.907 -99.200 -91.000 TYR 251 0.840 96.591 327.732 187.546 -99.200 -91.000 TYR 255 0.840 91.384 330.720 185.404 -99.200 -91.000 TRP 256 1.040 98.183 323.598 182.812 -99.200 -91.000 TRP6 256 1.020 99.337 322.598 184.682 -99.200 -91.000 TRP 257 1.040 92.252 318.783 180.427 -99.200 -91.000 TRP6 257 1.020 89.909 319.079 179.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ablC1 HIS 3 HA -0.00 -0.08 0.24 -0.75 4.63 4.03 3ablC1 HIS 3 HB2 0.00 -0.03 0.05 -0.04 3.26 3.25 3ablC1 HIS 3 HB3 -0.00 -0.03 0.05 -0.04 3.20 3.18 3ablC1 HIS 3 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 3ablC1 HIS 3 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3ablC1 GLN 4 H -0.42 0.08 0.14 -0.55 8.47 7.73 3ablC1 GLN 4 HA -0.14 0.06 0.20 -0.75 4.36 3.72 3ablC1 GLN 4 HB2 -0.96 -0.22 0.09 -0.04 2.15 1.01 3ablC1 GLN 4 HB3 -0.28 0.01 0.08 -0.04 2.02 1.79 3ablC1 GLN 4 HG2 -0.31 -0.04 0.15 -0.04 2.40 2.17 3ablC1 GLN 4 HG3 -0.36 0.10 -0.05 -0.04 2.39 2.04 3ablC1 GLN 4 HE21 0.11 0.37 0.02 -0.04 6.97 7.43 3ablC1 GLN 4 HE22 -0.17 0.37 0.10 -0.04 7.69 7.95 3ablC1 THR 5 H -0.09 0.09 0.15 -0.55 8.28 7.88 3ablC1 THR 5 HA -0.08 0.28 0.84 -0.75 4.39 4.67 3ablC1 THR 5 HB 0.02 -0.03 0.23 -0.04 4.32 4.50 3ablC1 THR 5 HG23 0.07 0.03 -0.12 -0.04 1.22 1.17 3ablC1 HIS 6 H -0.49 0.06 0.03 -0.55 8.41 7.47 3ablC1 HIS 6 HA 0.02 0.22 0.74 -0.75 4.63 4.85 3ablC1 HIS 6 HB2 0.21 -0.08 0.14 -0.04 3.26 3.50 3ablC1 HIS 6 HB3 0.11 0.07 0.08 -0.04 3.20 3.41 3ablC1 HIS 6 HD2 0.07 0.03 0.00 -0.04 6.97 7.03 3ablC1 HIS 6 HE1 0.12 0.19 -0.10 -0.04 7.75 7.92 3ablC1 ALA 7 H -0.07 0.11 0.11 -0.55 8.40 8.00 3ablC1 ALA 7 HA -0.03 0.31 0.54 -0.75 4.34 4.40 3ablC1 ALA 7 HB3 -0.19 -0.02 0.10 -0.04 1.41 1.26 3ablC1 TYR 8 H 0.71 0.03 -0.23 -0.55 8.29 8.25 3ablC1 TYR 8 HA 0.13 0.10 0.60 -0.75 4.56 4.64 3ablC1 TYR 8 HB2 -0.13 0.02 -0.01 -0.04 3.06 2.90 3ablC1 TYR 8 HB3 0.02 0.02 0.06 -0.04 2.98 3.05 3ablC1 TYR 8 HD2 -0.08 0.02 -0.03 -0.04 7.15 7.01 3ablC1 TYR 8 HE2 0.02 0.05 -0.05 -0.04 6.85 6.82 3ablC1 HIS 9 H 0.33 0.10 0.16 -0.55 8.41 8.45 3ablC1 HIS 9 HA 0.13 0.23 0.75 -0.75 4.63 4.97 3ablC1 HIS 9 HB2 0.14 0.08 0.07 -0.04 3.26 3.51 3ablC1 HIS 9 HB3 0.09 -0.07 0.14 -0.04 3.20 3.33 3ablC1 HIS 9 HD2 0.15 -0.05 -0.08 -0.04 6.97 6.94 3ablC1 HIS 9 HE1 -0.47 0.02 -0.05 -0.04 7.75 7.21 3ablC1 MET 10 H 0.20 0.25 0.17 -0.55 8.47 8.54 3ablC1 MET 10 HA -0.05 0.08 0.62 -0.75 4.52 4.41 3ablC1 MET 10 HB2 0.04 0.01 0.14 -0.04 2.15 2.30 3ablC1 MET 10 HB3 -0.00 0.04 -0.01 -0.04 2.03 2.02 3ablC1 MET 10 HG2 0.22 0.02 -0.07 -0.04 2.63 2.75 3ablC1 MET 10 HG3 0.11 0.02 -0.01 -0.04 2.56 2.64 3ablC1 MET 10 HE3 0.03 -0.04 -0.33 -0.04 2.10 1.72 3ablC1 VAL 11 H -0.20 0.13 0.15 -0.55 8.24 7.78 3ablC1 VAL 11 HA -0.44 0.06 0.20 -0.75 4.13 3.20 3ablC1 VAL 11 HB -0.20 -0.03 0.05 -0.04 2.12 1.90 3ablC1 VAL 11 HG13 -0.17 0.06 -0.09 -0.04 0.97 0.74 3ablC1 VAL 11 HG23 -0.53 0.04 -0.09 -0.04 0.95 0.33 3ablC1 ASN 12 H -0.10 0.07 0.15 -0.55 8.53 8.10 3ablC1 ASN 12 HA -0.07 0.08 0.30 -0.75 4.76 4.32 3ablC1 ASN 12 HB2 -0.07 -0.05 0.06 -0.04 2.88 2.77 3ablC1 ASN 12 HB3 -0.07 0.08 0.03 -0.04 2.79 2.79 3ablC1 ASN 12 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 3ablC1 ASN 12 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 3ablC1 PRO 13 HA -0.15 -0.00 0.40 -0.51 4.44 4.18 3ablC1 PRO 13 HB2 -0.13 -0.00 0.05 -0.04 2.28 2.17 3ablC1 PRO 13 HB3 -0.12 0.01 0.09 -0.04 2.02 1.96 3ablC1 PRO 13 HG2 -0.07 0.02 0.09 -0.04 2.03 2.03 3ablC1 PRO 13 HG3 -0.08 0.04 0.11 -0.04 2.03 2.06 3ablC1 PRO 13 HD2 -0.07 0.06 0.22 -0.04 3.68 3.85 3ablC1 PRO 13 HD3 -0.08 0.21 0.22 -0.04 3.65 3.97 3ablC1 SER 14 H -0.25 0.15 0.22 -0.55 8.46 8.03 3ablC1 SER 14 HA -0.45 0.27 1.01 -0.75 4.49 4.56 3ablC1 SER 14 HB2 -0.35 0.23 -0.08 -0.04 3.95 3.71 3ablC1 SER 14 HB3 -0.43 -0.04 0.09 -0.04 3.93 3.51 3ablC1 PRO 15 HA -0.36 0.15 0.70 -0.51 4.44 4.42 3ablC1 PRO 15 HB2 -0.51 -0.01 0.00 -0.04 2.28 1.72 3ablC1 PRO 15 HB3 -0.44 0.07 0.07 -0.04 2.02 1.68 3ablC1 PRO 15 HG2 -2.83 0.02 -0.03 -0.04 2.03 -0.85 3ablC1 PRO 15 HG3 -0.94 0.09 0.04 -0.04 2.03 1.18 3ablC1 PRO 15 HD2 -1.59 0.09 0.21 -0.04 3.68 2.35 3ablC1 PRO 15 HD3 -0.70 0.23 0.19 -0.04 3.65 3.33 3ablC1 TRP 16 H -0.96 0.16 -0.12 -0.55 7.97 6.50 3ablC1 TRP 16 HA -0.06 0.04 0.49 -0.75 4.62 4.33 3ablC1 TRP 16 HB2 -0.77 0.06 0.03 -0.04 3.23 2.52 3ablC1 TRP 16 HB3 0.09 0.04 0.06 -0.04 3.23 3.38 3ablC1 TRP 16 HD1 -0.35 0.04 -0.01 -0.04 7.22 6.85 3ablC1 TRP 16 HE1 -0.09 0.07 -0.03 -0.04 10.20 10.11 3ablC1 TRP 16 HE3 -0.03 -0.06 -0.06 -0.04 7.59 7.40 3ablC1 TRP 16 HZ2 -0.02 0.04 0.00 -0.04 7.44 7.42 3ablC1 TRP 16 HZ3 -0.01 0.01 -0.06 -0.04 7.13 7.03 3ablC1 TRP 16 HH2 -0.00 0.03 -0.02 -0.04 7.19 7.16 3ablC1 PRO 17 HA 0.32 0.08 0.54 -0.51 4.44 4.87 3ablC1 PRO 17 HB2 -0.09 0.02 0.03 -0.04 2.28 2.20 3ablC1 PRO 17 HB3 0.03 0.05 0.02 -0.04 2.02 2.09 3ablC1 PRO 17 HG2 -0.31 0.09 0.04 -0.04 2.03 1.81 3ablC1 PRO 17 HG3 -0.62 0.04 0.01 -0.04 2.03 1.42 3ablC1 PRO 17 HD2 -0.36 0.30 -0.14 -0.04 3.68 3.44 3ablC1 PRO 17 HD3 -0.72 0.03 0.00 -0.04 3.65 2.92 3ablC1 LEU 18 H -0.06 0.22 -0.22 -0.55 8.37 7.77 3ablC1 LEU 18 HA 0.02 0.06 0.50 -0.75 4.35 4.18 3ablC1 LEU 18 HB2 -0.04 0.01 0.12 -0.04 1.64 1.69 3ablC1 LEU 18 HB3 -0.05 0.15 0.18 -0.04 1.64 1.87 3ablC1 LEU 18 HG 0.01 -0.03 -0.13 -0.04 1.64 1.44 3ablC1 LEU 18 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 3ablC1 LEU 18 HD23 -0.04 0.01 0.01 -0.04 0.89 0.84 3ablC1 THR 19 H 0.10 0.49 -0.03 -0.55 8.28 8.29 3ablC1 THR 19 HA 0.09 0.01 0.33 -0.75 4.39 4.07 3ablC1 THR 19 HB 0.19 -0.01 0.08 -0.04 4.32 4.53 3ablC1 THR 19 HG23 0.20 0.07 0.04 -0.04 1.22 1.48 3ablC1 GLY 20 H 0.21 0.61 -0.21 -0.55 8.43 8.49 3ablC1 GLY 20 HA2 0.08 0.02 0.43 -0.51 4.01 4.04 3ablC1 GLY 20 HA3 0.17 0.07 0.30 -0.51 4.01 4.03 3ablC1 ALA 21 H 0.10 0.60 -0.08 -0.55 8.40 8.47 3ablC1 ALA 21 HA 0.06 0.03 0.52 -0.75 4.34 4.19 3ablC1 ALA 21 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 3ablC1 LEU 22 H 0.05 0.70 -0.04 -0.55 8.37 8.53 3ablC1 LEU 22 HA 0.03 0.02 0.49 -0.75 4.35 4.13 3ablC1 LEU 22 HB2 0.05 0.09 0.12 -0.04 1.64 1.85 3ablC1 LEU 22 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 3ablC1 LEU 22 HG 0.03 0.23 0.09 -0.04 1.64 1.95 3ablC1 LEU 22 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 3ablC1 LEU 22 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3ablC1 SER 23 H 0.05 0.66 -0.18 -0.55 8.46 8.44 3ablC1 SER 23 HA 0.02 -0.07 0.42 -0.75 4.49 4.11 3ablC1 SER 23 HB2 0.02 -0.12 -0.04 -0.04 3.95 3.77 3ablC1 SER 23 HB3 0.04 0.38 0.13 -0.04 3.93 4.45 3ablC1 ALA 24 H 0.03 0.42 -0.45 -0.55 8.40 7.86 3ablC1 ALA 24 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 3ablC1 ALA 24 HB3 0.04 0.05 0.13 -0.04 1.41 1.58 3ablC1 LEU 25 H 0.03 0.52 -0.06 -0.55 8.37 8.31 3ablC1 LEU 25 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 3ablC1 LEU 25 HB2 0.03 0.01 0.16 -0.04 1.64 1.79 3ablC1 LEU 25 HB3 0.03 0.23 0.28 -0.04 1.64 2.14 3ablC1 LEU 25 HG 0.02 -0.02 -0.33 -0.04 1.64 1.27 3ablC1 LEU 25 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 3ablC1 LEU 25 HD23 0.02 -0.00 0.00 -0.04 0.89 0.86 3ablC1 LEU 26 H 0.02 0.64 -0.11 -0.55 8.37 8.38 3ablC1 LEU 26 HA 0.02 -0.01 0.46 -0.75 4.35 4.07 3ablC1 LEU 26 HB2 0.01 0.09 0.12 -0.04 1.64 1.82 3ablC1 LEU 26 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 3ablC1 LEU 26 HG 0.02 0.24 -0.04 -0.04 1.64 1.82 3ablC1 LEU 26 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 3ablC1 LEU 26 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 3ablC1 MET 27 H 0.02 0.66 -0.06 -0.55 8.47 8.54 3ablC1 MET 27 HA -0.01 0.01 0.67 -0.75 4.52 4.44 3ablC1 MET 27 HB2 0.02 0.12 0.16 -0.04 2.15 2.41 3ablC1 MET 27 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.95 3ablC1 MET 27 HG2 -0.01 -0.07 -0.13 -0.04 2.63 2.38 3ablC1 MET 27 HG3 0.00 0.15 -0.11 -0.04 2.56 2.56 3ablC1 MET 27 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.94 3ablC1 THR 28 H 0.04 0.57 -0.07 -0.55 8.28 8.27 3ablC1 THR 28 HA 0.06 0.09 0.62 -0.75 4.39 4.40 3ablC1 THR 28 HB 0.08 -0.02 -0.00 -0.04 4.32 4.33 3ablC1 THR 28 HG23 0.07 0.02 0.02 -0.04 1.22 1.29 3ablC1 SER 29 H 0.05 0.59 0.10 -0.55 8.46 8.65 3ablC1 SER 29 HA 0.07 0.03 0.54 -0.75 4.49 4.38 3ablC1 SER 29 HB2 0.03 0.61 0.31 -0.04 3.95 4.85 3ablC1 SER 29 HB3 0.03 -0.05 -0.12 -0.04 3.93 3.75 3ablC1 GLY 30 H 0.03 0.46 -0.53 -0.55 8.43 7.85 3ablC1 GLY 30 HA2 0.04 -0.14 0.37 -0.51 4.01 3.77 3ablC1 GLY 30 HA3 0.00 0.11 0.19 -0.51 4.01 3.80 3ablC1 LEU 31 H 0.02 0.50 -0.16 -0.55 8.37 8.18 3ablC1 LEU 31 HA -0.03 -0.00 0.40 -0.75 4.35 3.96 3ablC1 LEU 31 HB2 -0.00 0.12 0.16 -0.04 1.64 1.87 3ablC1 LEU 31 HB3 -0.33 -0.02 -0.04 -0.04 1.64 1.21 3ablC1 LEU 31 HG -0.02 0.14 0.10 -0.04 1.64 1.82 3ablC1 LEU 31 HD13 0.09 -0.01 -0.00 -0.04 0.93 0.96 3ablC1 LEU 31 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.79 3ablC1 THR 32 H 0.10 0.49 -0.22 -0.55 8.28 8.10 3ablC1 THR 32 HA 0.34 0.06 0.74 -0.75 4.39 4.78 3ablC1 THR 32 HB 0.19 0.10 0.15 -0.04 4.32 4.73 3ablC1 THR 32 HG23 0.33 -0.02 -0.03 -0.04 1.22 1.46 3ablC1 MET 33 H 0.19 0.48 -0.10 -0.55 8.47 8.49 3ablC1 MET 33 HA 0.56 0.04 0.37 -0.75 4.52 4.74 3ablC1 MET 33 HB2 0.13 0.15 0.15 -0.04 2.15 2.55 3ablC1 MET 33 HB3 0.17 0.05 0.04 -0.04 2.03 2.25 3ablC1 MET 33 HG2 0.05 -0.09 -0.00 -0.04 2.63 2.55 3ablC1 MET 33 HG3 0.16 0.02 -0.00 -0.04 2.56 2.69 3ablC1 MET 33 HE3 -0.21 0.01 0.00 -0.04 2.10 1.86 3ablC1 TRP 34 H 0.29 0.56 -0.03 -0.55 7.97 8.24 3ablC1 TRP 34 HA 0.04 -0.06 0.52 -0.75 4.62 4.36 3ablC1 TRP 34 HB2 -0.08 0.03 0.18 -0.04 3.23 3.32 3ablC1 TRP 34 HB3 -0.26 0.10 0.18 -0.04 3.23 3.21 3ablC1 TRP 34 HD1 0.02 -0.09 -0.14 -0.04 7.22 6.97 3ablC1 TRP 34 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 3ablC1 TRP 34 HE3 -0.50 0.03 0.02 -0.04 7.59 7.10 3ablC1 TRP 34 HZ2 0.04 -0.00 -0.03 -0.04 7.44 7.41 3ablC1 TRP 34 HZ3 0.04 -0.00 -0.01 -0.04 7.13 7.11 3ablC1 TRP 34 HH2 0.08 0.00 -0.02 -0.04 7.19 7.21 3ablC1 PHE 35 H 0.10 0.53 -0.18 -0.55 8.34 8.24 3ablC1 PHE 35 HA -0.51 0.01 0.37 -0.75 4.62 3.74 3ablC1 PHE 35 HB2 -0.13 0.08 0.20 -0.04 3.15 3.26 3ablC1 PHE 35 HB3 -0.59 -0.05 0.01 -0.04 3.06 2.39 3ablC1 PHE 35 HD2 -0.30 -0.03 -0.03 -0.04 7.28 6.88 3ablC1 PHE 35 HE2 -0.06 -0.03 -0.02 -0.04 7.38 7.23 3ablC1 PHE 35 HZ 0.12 -0.03 -0.01 -0.04 7.32 7.37 3ablC1 HIS 36 H 0.15 0.37 -0.24 -0.55 8.41 8.15 3ablC1 HIS 36 HA -0.21 0.30 1.26 -0.75 4.63 5.23 3ablC1 HIS 36 HB2 -0.27 0.10 0.00 -0.04 3.26 3.05 3ablC1 HIS 36 HB3 -0.84 -0.06 0.09 -0.04 3.20 2.35 3ablC1 HIS 36 HD2 0.19 0.02 0.06 -0.04 6.97 7.19 3ablC1 HIS 36 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 3ablC1 PHE 37 H 0.14 0.41 -0.00 -0.55 8.34 8.33 3ablC1 PHE 37 HA 0.08 0.14 0.75 -0.75 4.62 4.83 3ablC1 PHE 37 HB2 0.10 -0.03 0.13 -0.04 3.15 3.31 3ablC1 PHE 37 HB3 0.07 -0.05 0.18 -0.04 3.06 3.22 3ablC1 PHE 37 HD2 0.10 -0.02 -0.06 -0.04 7.28 7.26 3ablC1 PHE 37 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 3ablC1 PHE 37 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 3ablC1 ASN 38 H 0.06 0.16 -0.02 -0.55 8.53 8.18 3ablC1 ASN 38 HA 0.11 0.12 0.37 -0.75 4.76 4.61 3ablC1 ASN 38 HB2 0.04 0.01 -0.08 -0.04 2.88 2.80 3ablC1 ASN 38 HB3 0.09 0.03 -0.08 -0.04 2.79 2.79 3ablC1 ASN 38 HD21 0.06 -0.02 0.04 -0.04 7.03 7.06 3ablC1 ASN 38 HD22 0.06 -0.00 0.05 -0.04 7.74 7.80 3ablC1 SER 39 H 0.27 0.34 -0.14 -0.55 8.46 8.39 3ablC1 SER 39 HA 0.15 0.14 0.92 -0.75 4.49 4.95 3ablC1 SER 39 HB2 0.13 0.21 -0.12 -0.04 3.95 4.13 3ablC1 SER 39 HB3 0.16 0.01 -0.06 -0.04 3.93 3.99 3ablC1 MET 40 H 0.07 0.21 0.14 -0.55 8.47 8.34 3ablC1 MET 40 HA -0.07 0.23 0.84 -0.75 4.52 4.77 3ablC1 MET 40 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 3ablC1 MET 40 HB3 -0.15 0.00 0.06 -0.04 2.03 1.90 3ablC1 MET 40 HG2 -0.73 -0.03 0.04 -0.04 2.63 1.87 3ablC1 MET 40 HG3 -0.66 0.05 -0.13 -0.04 2.56 1.78 3ablC1 MET 40 HE3 -0.09 -0.00 -0.01 -0.04 2.10 1.96 3ablC1 THR 41 H 0.03 0.14 -0.07 -0.55 8.28 7.83 3ablC1 THR 41 HA -0.02 0.11 0.37 -0.75 4.39 4.10 3ablC1 THR 41 HB 0.02 -0.02 0.07 -0.04 4.32 4.35 3ablC1 THR 41 HG23 0.00 0.02 -0.12 -0.04 1.22 1.09 3ablC1 LEU 42 H 0.02 0.17 -0.06 -0.55 8.37 7.96 3ablC1 LEU 42 HA -0.00 0.08 0.47 -0.75 4.35 4.15 3ablC1 LEU 42 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 3ablC1 LEU 42 HB3 0.01 0.15 -0.13 -0.04 1.64 1.63 3ablC1 LEU 42 HG 0.01 -0.01 0.00 -0.04 1.64 1.61 3ablC1 LEU 42 HD13 0.02 0.01 -0.15 -0.04 0.93 0.76 3ablC1 LEU 42 HD23 0.01 0.00 0.03 -0.04 0.89 0.88 3ablC1 LEU 43 H -0.03 0.13 -0.24 -0.55 8.37 7.69 3ablC1 LEU 43 HA -0.05 0.10 0.48 -0.75 4.35 4.12 3ablC1 LEU 43 HB2 -0.10 0.02 -0.05 -0.04 1.64 1.47 3ablC1 LEU 43 HB3 -0.19 0.13 0.09 -0.04 1.64 1.64 3ablC1 LEU 43 HG -0.21 -0.00 -0.17 -0.04 1.64 1.22 3ablC1 LEU 43 HD13 -0.08 -0.00 0.08 -0.04 0.93 0.88 3ablC1 LEU 43 HD23 -0.50 0.01 -0.04 -0.04 0.89 0.32 3ablC1 MET 44 H -0.08 0.56 -0.13 -0.55 8.47 8.27 3ablC1 MET 44 HA -0.08 0.01 0.38 -0.75 4.52 4.07 3ablC1 MET 44 HB2 -0.05 0.07 0.13 -0.04 2.15 2.25 3ablC1 MET 44 HB3 -0.05 -0.03 0.05 -0.04 2.03 1.95 3ablC1 MET 44 HG2 -0.13 0.19 0.10 -0.04 2.63 2.75 3ablC1 MET 44 HG3 -0.08 -0.04 -0.01 -0.04 2.56 2.39 3ablC1 MET 44 HE3 -0.24 -0.00 -0.03 -0.04 2.10 1.78 3ablC1 ILE 45 H -0.03 0.40 -0.25 -0.55 8.25 7.83 3ablC1 ILE 45 HA -0.02 0.04 0.42 -0.75 4.18 3.87 3ablC1 ILE 45 HB -0.01 0.11 0.21 -0.04 1.89 2.15 3ablC1 ILE 45 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.44 3ablC1 ILE 45 HG13 -0.01 0.13 0.07 -0.04 1.21 1.36 3ablC1 ILE 45 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3ablC1 ILE 45 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 3ablC1 GLY 46 H -0.02 0.68 -0.04 -0.55 8.43 8.51 3ablC1 GLY 46 HA2 0.00 -0.04 0.42 -0.51 4.01 3.87 3ablC1 GLY 46 HA3 -0.01 0.06 0.09 -0.51 4.01 3.65 3ablC1 LEU 47 H -0.04 0.81 -0.00 -0.55 8.37 8.59 3ablC1 LEU 47 HA -0.02 0.01 0.59 -0.75 4.35 4.18 3ablC1 LEU 47 HB2 -0.05 0.08 0.12 -0.04 1.64 1.74 3ablC1 LEU 47 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.57 3ablC1 LEU 47 HG -0.06 0.16 0.07 -0.04 1.64 1.77 3ablC1 LEU 47 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.73 3ablC1 LEU 47 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 3ablC1 THR 48 H -0.03 0.43 -0.35 -0.55 8.28 7.78 3ablC1 THR 48 HA -0.03 0.00 0.37 -0.75 4.39 3.99 3ablC1 THR 48 HB -0.02 0.16 0.23 -0.04 4.32 4.65 3ablC1 THR 48 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 3ablC1 THR 49 H -0.01 0.61 0.09 -0.55 8.28 8.43 3ablC1 THR 49 HA 0.00 0.00 0.41 -0.75 4.39 4.06 3ablC1 THR 49 HB 0.04 -0.04 0.07 -0.04 4.32 4.34 3ablC1 THR 49 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 3ablC1 ASN 50 H -0.01 0.58 -0.27 -0.55 8.53 8.28 3ablC1 ASN 50 HA -0.02 -0.01 0.52 -0.75 4.76 4.51 3ablC1 ASN 50 HB2 -0.01 0.08 0.10 -0.04 2.88 3.01 3ablC1 ASN 50 HB3 -0.01 0.14 0.13 -0.04 2.79 3.01 3ablC1 ASN 50 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.90 3ablC1 ASN 50 HD22 -0.02 0.01 0.04 -0.04 7.74 7.72 3ablC1 MET 51 H -0.02 0.63 -0.04 -0.55 8.47 8.50 3ablC1 MET 51 HA -0.02 -0.00 0.48 -0.75 4.52 4.23 3ablC1 MET 51 HB2 -0.03 0.07 0.11 -0.04 2.15 2.27 3ablC1 MET 51 HB3 -0.01 -0.07 0.07 -0.04 2.03 1.98 3ablC1 MET 51 HG2 -0.02 0.42 0.12 -0.04 2.63 3.11 3ablC1 MET 51 HG3 -0.02 -0.05 0.02 -0.04 2.56 2.47 3ablC1 MET 51 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 3ablC1 LEU 52 H -0.04 0.56 -0.09 -0.55 8.37 8.26 3ablC1 LEU 52 HA -0.04 0.02 0.52 -0.75 4.35 4.10 3ablC1 LEU 52 HB2 -0.03 0.07 0.14 -0.04 1.64 1.77 3ablC1 LEU 52 HB3 -0.08 -0.06 -0.07 -0.04 1.64 1.39 3ablC1 LEU 52 HG -0.04 0.09 0.06 -0.04 1.64 1.71 3ablC1 LEU 52 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 3ablC1 LEU 52 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 3ablC1 THR 53 H -0.06 0.73 -0.10 -0.55 8.28 8.29 3ablC1 THR 53 HA -0.27 -0.04 0.63 -0.75 4.39 3.96 3ablC1 THR 53 HB -0.04 0.13 0.17 -0.04 4.32 4.54 3ablC1 THR 53 HG23 0.23 -0.06 -0.10 -0.04 1.22 1.25 3ablC1 MET 54 H -0.18 0.74 -0.01 -0.55 8.47 8.47 3ablC1 MET 54 HA -0.81 -0.03 0.48 -0.75 4.52 3.40 3ablC1 MET 54 HB2 -0.09 0.10 0.15 -0.04 2.15 2.27 3ablC1 MET 54 HB3 -0.14 -0.05 -0.08 -0.04 2.03 1.73 3ablC1 MET 54 HG2 -0.91 -0.07 0.04 -0.04 2.63 1.66 3ablC1 MET 54 HG3 -0.29 0.12 0.08 -0.04 2.56 2.43 3ablC1 MET 54 HE3 0.02 0.03 -0.09 -0.04 2.10 2.01 3ablC1 TYR 55 H -0.01 0.56 -0.20 -0.55 8.29 8.09 3ablC1 TYR 55 HA 0.06 0.01 0.44 -0.75 4.56 4.31 3ablC1 TYR 55 HB2 -0.04 0.03 0.13 -0.04 3.06 3.13 3ablC1 TYR 55 HB3 -0.13 0.09 0.21 -0.04 2.98 3.11 3ablC1 TYR 55 HD2 -0.06 0.01 -0.01 -0.04 7.15 7.05 3ablC1 TYR 55 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.77 3ablC1 GLN 56 H -0.34 0.60 -0.03 -0.55 8.47 8.15 3ablC1 GLN 56 HA -0.53 0.03 0.43 -0.75 4.36 3.53 3ablC1 GLN 56 HB2 -1.52 0.13 0.20 -0.04 2.15 0.92 3ablC1 GLN 56 HB3 -1.64 -0.07 0.02 -0.04 2.02 0.29 3ablC1 GLN 56 HG2 -0.24 -0.03 0.05 -0.04 2.40 2.14 3ablC1 GLN 56 HG3 -0.15 -0.01 0.06 -0.04 2.39 2.25 3ablC1 GLN 56 HE21 -0.24 -0.07 -0.07 -0.04 6.97 6.54 3ablC1 GLN 56 HE22 -0.44 0.46 -0.03 -0.04 7.69 7.63 3ablC1 TRP 57 H -0.39 0.64 -0.14 -0.55 7.97 7.53 3ablC1 TRP 57 HA -0.06 -0.01 0.50 -0.75 4.62 4.30 3ablC1 TRP 57 HB2 -0.32 0.03 0.10 -0.04 3.23 3.00 3ablC1 TRP 57 HB3 -0.71 0.06 0.13 -0.04 3.23 2.67 3ablC1 TRP 57 HD1 -0.04 -0.05 -0.26 -0.04 7.22 6.83 3ablC1 TRP 57 HE1 0.04 -0.00 -0.06 -0.04 10.20 10.14 3ablC1 TRP 57 HE3 -0.09 0.05 -0.17 -0.04 7.59 7.34 3ablC1 TRP 57 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.37 3ablC1 TRP 57 HZ3 -0.02 0.02 -0.20 -0.04 7.13 6.88 3ablC1 TRP 57 HH2 -0.02 0.01 -0.04 -0.04 7.19 7.10 3ablC1 TRP 58 H -0.07 0.68 -0.03 -0.55 7.97 8.00 3ablC1 TRP 58 HA 0.11 -0.00 0.61 -0.75 4.62 4.59 3ablC1 TRP 58 HB2 -0.10 0.22 0.18 -0.04 3.23 3.48 3ablC1 TRP 58 HB3 -0.06 -0.06 0.07 -0.04 3.23 3.13 3ablC1 TRP 58 HD1 -0.01 -0.04 -0.02 -0.04 7.22 7.10 3ablC1 TRP 58 HE1 -0.38 -0.01 -0.03 -0.04 10.20 9.74 3ablC1 TRP 58 HE3 -0.15 0.05 -0.08 -0.04 7.59 7.38 3ablC1 TRP 58 HZ2 -0.47 -0.01 -0.02 -0.04 7.44 6.90 3ablC1 TRP 58 HZ3 -0.19 -0.00 -0.04 -0.04 7.13 6.86 3ablC1 TRP 58 HH2 -0.31 0.01 -0.02 -0.04 7.19 6.83 3ablC1 ARG 59 H -0.11 0.64 -0.15 -0.55 8.46 8.28 3ablC1 ARG 59 HA -0.07 -0.00 0.47 -0.75 4.34 3.99 3ablC1 ARG 59 HB2 -0.67 0.12 0.13 -0.04 1.90 1.44 3ablC1 ARG 59 HB3 -0.26 0.11 0.19 -0.04 1.80 1.80 3ablC1 ARG 59 HG2 -0.01 -0.06 -0.17 -0.04 1.67 1.39 3ablC1 ARG 59 HG3 -0.09 -0.01 0.01 -0.04 1.67 1.53 3ablC1 ARG 59 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 3ablC1 ARG 59 HD3 -0.24 -0.00 -0.02 -0.04 3.22 2.92 3ablC1 ASP 60 H 0.04 0.58 -0.19 -0.55 8.40 8.29 3ablC1 ASP 60 HA 0.10 0.01 0.42 -0.75 4.63 4.40 3ablC1 ASP 60 HB2 0.17 0.17 0.20 -0.04 2.71 3.22 3ablC1 ASP 60 HB3 0.14 -0.07 0.03 -0.04 2.70 2.76 3ablC1 VAL 61 H 0.24 0.40 -0.27 -0.55 8.24 8.06 3ablC1 VAL 61 HA 0.24 0.01 0.40 -0.75 4.13 4.02 3ablC1 VAL 61 HB 0.36 0.11 0.16 -0.04 2.12 2.71 3ablC1 VAL 61 HG13 0.34 -0.03 -0.10 -0.04 0.97 1.15 3ablC1 VAL 61 HG23 0.51 0.05 0.02 -0.04 0.95 1.48 3ablC1 ILE 62 H 0.07 0.56 -0.17 -0.55 8.25 8.16 3ablC1 ILE 62 HA -0.16 -0.06 0.62 -0.75 4.18 3.83 3ablC1 ILE 62 HB -0.06 0.22 0.26 -0.04 1.89 2.27 3ablC1 ILE 62 HG12 -0.00 -0.10 0.05 -0.04 1.49 1.39 3ablC1 ILE 62 HG13 0.05 0.06 0.08 -0.04 1.21 1.36 3ablC1 ILE 62 HG23 -0.46 -0.02 -0.05 -0.04 0.93 0.37 3ablC1 ILE 62 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 3ablC1 ARG 63 H -0.04 0.64 -0.01 -0.55 8.46 8.50 3ablC1 ARG 63 HA -0.07 0.01 0.41 -0.75 4.34 3.94 3ablC1 ARG 63 HB2 0.10 0.11 0.21 -0.04 1.90 2.27 3ablC1 ARG 63 HB3 0.16 -0.02 0.05 -0.04 1.80 1.95 3ablC1 ARG 63 HG2 0.30 -0.02 0.03 -0.04 1.67 1.94 3ablC1 ARG 63 HG3 0.10 0.17 0.05 -0.04 1.67 1.95 3ablC1 ARG 63 HD2 0.10 -0.04 -0.08 -0.04 3.22 3.16 3ablC1 ARG 63 HD3 0.12 -0.01 0.01 -0.04 3.22 3.30 3ablC1 GLU 64 H 0.04 0.55 -0.19 -0.55 8.60 8.46 3ablC1 GLU 64 HA 0.16 0.05 0.35 -0.75 4.29 4.09 3ablC1 GLU 64 HB2 0.15 0.10 0.09 -0.04 2.09 2.39 3ablC1 GLU 64 HB3 0.13 -0.08 -0.02 -0.04 1.99 1.98 3ablC1 GLU 64 HG2 0.22 -0.03 0.03 -0.04 2.34 2.51 3ablC1 GLU 64 HG3 0.15 0.10 0.08 -0.04 2.34 2.63 3ablC1 SER 65 H -0.22 0.40 -0.35 -0.55 8.46 7.74 3ablC1 SER 65 HA -0.34 0.00 0.99 -0.75 4.49 4.39 3ablC1 SER 65 HB2 -0.50 -0.03 0.01 -0.04 3.95 3.39 3ablC1 SER 65 HB3 -1.66 -0.03 0.03 -0.04 3.93 2.22 3ablC1 THR 66 H -0.38 0.21 0.21 -0.55 8.28 7.78 3ablC1 THR 66 HA -0.24 0.07 0.58 -0.75 4.39 4.05 3ablC1 THR 66 HB -1.13 0.04 0.12 -0.04 4.32 3.31 3ablC1 THR 66 HG23 -0.31 0.04 0.09 -0.04 1.22 0.99 3ablC1 PHE 67 H -0.25 0.22 -0.18 -0.55 8.34 7.57 3ablC1 PHE 67 HA -0.10 0.14 0.27 -0.75 4.62 4.18 3ablC1 PHE 67 HB2 -0.05 0.17 0.21 -0.04 3.15 3.43 3ablC1 PHE 67 HB3 -0.05 -0.04 0.04 -0.04 3.06 2.97 3ablC1 PHE 67 HD2 -0.10 0.05 -0.17 -0.04 7.28 7.02 3ablC1 PHE 67 HE2 -0.17 0.02 -0.05 -0.04 7.38 7.13 3ablC1 PHE 67 HZ -0.09 0.00 -0.03 -0.04 7.32 7.16 3ablC1 GLN 68 H 0.01 0.22 0.01 -0.55 8.47 8.16 3ablC1 GLN 68 HA -0.03 0.28 1.12 -0.75 4.36 4.98 3ablC1 GLN 68 HB2 0.13 -0.03 0.16 -0.04 2.15 2.38 3ablC1 GLN 68 HB3 -0.06 -0.02 0.18 -0.04 2.02 2.07 3ablC1 GLN 68 HG2 0.08 0.03 -0.10 -0.04 2.40 2.37 3ablC1 GLN 68 HG3 0.12 0.15 -0.12 -0.04 2.39 2.50 3ablC1 GLN 68 HE21 0.12 -0.04 -0.01 -0.04 6.97 7.00 3ablC1 GLN 68 HE22 0.10 0.02 -0.03 -0.04 7.69 7.74 3ablC1 GLY 69 H -0.11 0.39 -0.23 -0.55 8.43 7.93 3ablC1 GLY 69 HA2 -0.09 0.04 0.29 -0.51 4.01 3.75 3ablC1 GLY 69 HA3 -0.12 0.09 0.52 -0.51 4.01 3.98 3ablC1 HIS 70 H -0.12 0.64 0.04 -0.55 8.41 8.42 3ablC1 HIS 70 HA -0.06 0.14 0.47 -0.75 4.63 4.42 3ablC1 HIS 70 HB2 -0.41 0.06 0.07 -0.04 3.26 2.94 3ablC1 HIS 70 HB3 -0.64 -0.13 0.10 -0.04 3.20 2.50 3ablC1 HIS 70 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.88 3ablC1 HIS 70 HE1 0.04 -0.02 0.03 -0.04 7.75 7.76 3ablC1 HIS 71 H 0.13 0.16 -0.32 -0.55 8.41 7.82 3ablC1 HIS 71 HA 0.08 0.06 0.58 -0.75 4.63 4.60 3ablC1 HIS 71 HB2 0.18 0.02 0.11 -0.04 3.26 3.53 3ablC1 HIS 71 HB3 0.21 -0.04 0.03 -0.04 3.20 3.35 3ablC1 HIS 71 HD2 0.22 -0.08 -0.05 -0.04 6.97 7.02 3ablC1 HIS 71 HE1 0.19 0.02 -0.09 -0.04 7.75 7.83 3ablC1 THR 72 H 0.09 0.45 0.06 -0.55 8.28 8.33 3ablC1 THR 72 HA 0.04 0.19 0.53 -0.75 4.39 4.40 3ablC1 THR 72 HB -0.03 -0.04 0.21 -0.04 4.32 4.42 3ablC1 THR 72 HG23 0.00 0.06 0.10 -0.04 1.22 1.34 3ablC1 PRO 73 HA -0.08 0.09 0.47 -0.51 4.44 4.41 3ablC1 PRO 73 HB2 -0.03 0.01 0.07 -0.04 2.28 2.29 3ablC1 PRO 73 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 3ablC1 PRO 73 HG2 -0.02 0.07 0.10 -0.04 2.03 2.14 3ablC1 PRO 73 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 3ablC1 PRO 73 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 3ablC1 PRO 73 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 3ablC1 ALA 74 H -0.08 0.14 -0.31 -0.55 8.40 7.60 3ablC1 ALA 74 HA -0.00 0.10 0.24 -0.75 4.34 3.93 3ablC1 ALA 74 HB3 -0.25 0.03 -0.02 -0.04 1.41 1.13 3ablC1 VAL 75 H -0.04 0.15 -0.12 -0.55 8.24 7.67 3ablC1 VAL 75 HA 0.09 0.00 0.53 -0.75 4.13 3.99 3ablC1 VAL 75 HB 0.01 0.06 0.24 -0.04 2.12 2.39 3ablC1 VAL 75 HG13 -0.19 0.00 -0.07 -0.04 0.97 0.67 3ablC1 VAL 75 HG23 0.13 0.04 0.18 -0.04 0.95 1.26 3ablC1 GLN 76 H -0.06 0.66 -0.30 -0.55 8.47 8.23 3ablC1 GLN 76 HA -0.21 -0.04 0.29 -0.75 4.36 3.66 3ablC1 GLN 76 HB2 -0.10 0.14 -0.03 -0.04 2.15 2.12 3ablC1 GLN 76 HB3 -0.14 0.12 0.05 -0.04 2.02 2.01 3ablC1 GLN 76 HG2 -0.21 -0.02 -0.09 -0.04 2.40 2.03 3ablC1 GLN 76 HG3 -0.11 -0.10 0.03 -0.04 2.39 2.17 3ablC1 GLN 76 HE21 -0.19 0.05 0.03 -0.04 6.97 6.81 3ablC1 GLN 76 HE22 0.04 -0.08 -0.01 -0.04 7.69 7.60 3ablC1 LYS 77 H -0.07 0.59 -0.08 -0.55 8.42 8.31 3ablC1 LYS 77 HA -0.17 -0.00 0.45 -0.75 4.32 3.85 3ablC1 LYS 77 HB2 -0.01 0.17 0.23 -0.04 1.87 2.22 3ablC1 LYS 77 HB3 0.06 0.02 -0.02 -0.04 1.79 1.81 3ablC1 LYS 77 HG2 -0.12 -0.03 0.08 -0.04 1.46 1.35 3ablC1 LYS 77 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 3ablC1 LYS 77 HD2 0.20 0.01 -0.05 -0.04 1.69 1.81 3ablC1 LYS 77 HD3 -0.29 -0.05 0.01 -0.04 1.68 1.31 3ablC1 LYS 77 HE2 0.11 0.00 -0.01 -0.04 2.99 3.05 3ablC1 LYS 77 HE3 0.25 -0.00 -0.01 -0.04 2.99 3.18 3ablC1 GLY 78 H 0.01 0.45 -0.29 -0.55 8.43 8.05 3ablC1 GLY 78 HA2 0.26 0.02 0.45 -0.51 4.01 4.23 3ablC1 GLY 78 HA3 0.11 0.07 0.31 -0.51 4.01 3.99 3ablC1 LEU 79 H -0.12 0.57 0.00 -0.55 8.37 8.27 3ablC1 LEU 79 HA 0.01 -0.01 0.54 -0.75 4.35 4.13 3ablC1 LEU 79 HB2 -0.58 0.12 0.11 -0.04 1.64 1.26 3ablC1 LEU 79 HB3 -0.20 -0.07 0.01 -0.04 1.64 1.34 3ablC1 LEU 79 HG -0.11 0.11 0.06 -0.04 1.64 1.66 3ablC1 LEU 79 HD13 -0.21 -0.02 -0.10 -0.04 0.93 0.56 3ablC1 LEU 79 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.96 3ablC1 ARG 80 H -0.34 0.46 -0.27 -0.55 8.46 7.76 3ablC1 ARG 80 HA 0.24 -0.01 0.44 -0.75 4.34 4.25 3ablC1 ARG 80 HB2 -0.23 0.20 0.17 -0.04 1.90 2.00 3ablC1 ARG 80 HB3 0.17 -0.04 -0.05 -0.04 1.80 1.84 3ablC1 ARG 80 HG2 0.07 -0.08 0.01 -0.04 1.67 1.63 3ablC1 ARG 80 HG3 -0.38 0.29 0.07 -0.04 1.67 1.62 3ablC1 ARG 80 HD2 -0.09 -0.00 0.02 -0.04 3.22 3.11 3ablC1 ARG 80 HD3 0.16 -0.01 -0.01 -0.04 3.22 3.32 3ablC1 TYR 81 H -0.15 0.56 0.03 -0.55 8.29 8.18 3ablC1 TYR 81 HA 0.09 -0.00 0.59 -0.75 4.56 4.49 3ablC1 TYR 81 HB2 0.05 0.16 0.22 -0.04 3.06 3.45 3ablC1 TYR 81 HB3 0.06 -0.05 0.02 -0.04 2.98 2.97 3ablC1 TYR 81 HD2 0.04 -0.03 0.04 -0.04 7.15 7.16 3ablC1 TYR 81 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.79 3ablC1 GLY 82 H 0.20 0.64 -0.15 -0.55 8.43 8.57 3ablC1 GLY 82 HA2 0.19 -0.01 0.30 -0.51 4.01 3.98 3ablC1 GLY 82 HA3 0.18 0.06 0.33 -0.51 4.01 4.07 3ablC1 MET 83 H 0.35 0.55 -0.13 -0.55 8.47 8.70 3ablC1 MET 83 HA 0.36 0.02 0.30 -0.75 4.52 4.45 3ablC1 MET 83 HB2 0.53 0.04 0.11 -0.04 2.15 2.79 3ablC1 MET 83 HB3 0.80 0.08 0.09 -0.04 2.03 2.95 3ablC1 MET 83 HG2 0.39 -0.05 0.04 -0.04 2.63 2.97 3ablC1 MET 83 HG3 0.57 -0.03 -0.11 -0.04 2.56 2.95 3ablC1 MET 83 HE3 0.41 0.01 -0.01 -0.04 2.10 2.47 3ablC1 ILE 84 H 0.36 0.54 -0.08 -0.55 8.25 8.52 3ablC1 ILE 84 HA 0.14 0.01 0.58 -0.75 4.18 4.14 3ablC1 ILE 84 HB 0.15 0.12 0.23 -0.04 1.89 2.35 3ablC1 ILE 84 HG12 -0.38 -0.05 0.05 -0.04 1.49 1.07 3ablC1 ILE 84 HG13 0.03 0.04 0.09 -0.04 1.21 1.34 3ablC1 ILE 84 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 3ablC1 ILE 84 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.59 3ablC1 LEU 85 H 0.20 0.67 -0.11 -0.55 8.37 8.59 3ablC1 LEU 85 HA 0.08 0.00 0.51 -0.75 4.35 4.19 3ablC1 LEU 85 HB2 0.16 0.09 0.07 -0.04 1.64 1.92 3ablC1 LEU 85 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.63 3ablC1 LEU 85 HG 0.15 0.15 0.09 -0.04 1.64 1.99 3ablC1 LEU 85 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.85 3ablC1 LEU 85 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 3ablC1 PHE 86 H 0.32 0.63 -0.06 -0.55 8.34 8.68 3ablC1 PHE 86 HA 0.06 -0.00 0.52 -0.75 4.62 4.45 3ablC1 PHE 86 HB2 0.11 0.06 0.16 -0.04 3.15 3.43 3ablC1 PHE 86 HB3 0.14 0.13 0.20 -0.04 3.06 3.49 3ablC1 PHE 86 HD2 0.12 0.01 -0.01 -0.04 7.28 7.37 3ablC1 PHE 86 HE2 0.15 -0.00 -0.03 -0.04 7.38 7.45 3ablC1 PHE 86 HZ 0.12 0.00 -0.03 -0.04 7.32 7.37 3ablC1 ILE 87 H 0.15 0.54 -0.20 -0.55 8.25 8.20 3ablC1 ILE 87 HA -0.49 0.01 0.40 -0.75 4.18 3.35 3ablC1 ILE 87 HB 0.02 0.12 0.18 -0.04 1.89 2.16 3ablC1 ILE 87 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 3ablC1 ILE 87 HG13 0.35 0.09 0.07 -0.04 1.21 1.68 3ablC1 ILE 87 HG23 -0.38 -0.01 -0.12 -0.04 0.93 0.38 3ablC1 ILE 87 HD13 0.34 -0.01 -0.15 -0.04 0.88 1.02 3ablC1 ILE 88 H -0.03 0.61 -0.05 -0.55 8.25 8.22 3ablC1 ILE 88 HA -0.05 -0.02 0.54 -0.75 4.18 3.90 3ablC1 ILE 88 HB 0.01 0.12 0.20 -0.04 1.89 2.17 3ablC1 ILE 88 HG12 -0.02 -0.05 0.06 -0.04 1.49 1.44 3ablC1 ILE 88 HG13 -0.02 0.02 0.11 -0.04 1.21 1.28 3ablC1 ILE 88 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3ablC1 ILE 88 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3ablC1 SER 89 H -0.08 0.53 -0.22 -0.55 8.46 8.15 3ablC1 SER 89 HA -0.00 -0.01 0.32 -0.75 4.49 4.04 3ablC1 SER 89 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 3ablC1 SER 89 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 3ablC1 GLU 90 H -0.29 0.45 -0.22 -0.55 8.60 7.99 3ablC1 GLU 90 HA 0.02 -0.00 0.43 -0.75 4.29 3.99 3ablC1 GLU 90 HB2 -0.64 0.17 0.19 -0.04 2.09 1.77 3ablC1 GLU 90 HB3 0.08 -0.07 0.03 -0.04 1.99 1.99 3ablC1 GLU 90 HG2 -0.73 0.04 0.04 -0.04 2.34 1.64 3ablC1 GLU 90 HG3 -0.75 -0.04 -0.03 -0.04 2.34 1.48 3ablC1 VAL 91 H -0.04 0.57 -0.08 -0.55 8.24 8.14 3ablC1 VAL 91 HA 0.34 -0.00 0.57 -0.75 4.13 4.28 3ablC1 VAL 91 HB 0.02 0.22 0.24 -0.04 2.12 2.55 3ablC1 VAL 91 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.73 3ablC1 VAL 91 HG23 0.09 0.02 -0.00 -0.04 0.95 1.01 3ablC1 LEU 92 H 0.06 0.60 0.03 -0.55 8.37 8.51 3ablC1 LEU 92 HA 0.08 -0.01 0.69 -0.75 4.35 4.35 3ablC1 LEU 92 HB2 0.06 0.10 0.14 -0.04 1.64 1.90 3ablC1 LEU 92 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 3ablC1 LEU 92 HG 0.03 -0.01 0.01 -0.04 1.64 1.62 3ablC1 LEU 92 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 3ablC1 LEU 92 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 3ablC1 PHE 93 H 0.23 0.47 -0.30 -0.55 8.34 8.20 3ablC1 PHE 93 HA -0.06 0.01 0.50 -0.75 4.62 4.30 3ablC1 PHE 93 HB2 -0.03 0.09 0.17 -0.04 3.15 3.34 3ablC1 PHE 93 HB3 -0.03 0.13 0.21 -0.04 3.06 3.33 3ablC1 PHE 93 HD2 -0.29 0.01 0.00 -0.04 7.28 6.97 3ablC1 PHE 93 HE2 -0.57 -0.01 -0.01 -0.04 7.38 6.75 3ablC1 PHE 93 HZ -0.62 -0.01 -0.01 -0.04 7.32 6.64 3ablC1 PHE 94 H 0.44 0.53 0.00 -0.55 8.34 8.75 3ablC1 PHE 94 HA 0.23 0.01 0.51 -0.75 4.62 4.61 3ablC1 PHE 94 HB2 0.19 0.12 0.20 -0.04 3.15 3.62 3ablC1 PHE 94 HB3 0.39 -0.05 0.00 -0.04 3.06 3.36 3ablC1 PHE 94 HD2 0.18 0.14 0.09 -0.04 7.28 7.66 3ablC1 PHE 94 HE2 -0.22 0.05 -0.01 -0.04 7.38 7.16 3ablC1 PHE 94 HZ -0.01 0.05 -0.42 -0.04 7.32 6.91 3ablC1 THR 95 H 0.23 0.55 -0.32 -0.55 8.28 8.18 3ablC1 THR 95 HA 0.23 -0.03 0.37 -0.75 4.39 4.21 3ablC1 THR 95 HB 0.11 0.22 0.23 -0.04 4.32 4.83 3ablC1 THR 95 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.19 3ablC1 GLY 96 H -0.02 0.49 -0.24 -0.55 8.43 8.11 3ablC1 GLY 96 HA2 0.10 -0.00 0.31 -0.51 4.01 3.90 3ablC1 GLY 96 HA3 -0.27 0.07 0.30 -0.51 4.01 3.61 3ablC1 PHE 97 H -0.11 0.34 -0.28 -0.55 8.34 7.73 3ablC1 PHE 97 HA -0.04 0.02 0.48 -0.75 4.62 4.33 3ablC1 PHE 97 HB2 -0.10 0.15 0.19 -0.04 3.15 3.34 3ablC1 PHE 97 HB3 -0.11 -0.06 0.04 -0.04 3.06 2.89 3ablC1 PHE 97 HD2 -0.40 0.01 0.02 -0.04 7.28 6.87 3ablC1 PHE 97 HE2 -1.20 -0.02 -0.05 -0.04 7.38 6.07 3ablC1 PHE 97 HZ -0.34 -0.02 -0.03 -0.04 7.32 6.89 3ablC1 PHE 98 H 0.44 0.63 0.06 -0.55 8.34 8.91 3ablC1 PHE 98 HA 0.25 0.02 0.63 -0.75 4.62 4.76 3ablC1 PHE 98 HB2 0.15 0.08 0.11 -0.04 3.15 3.44 3ablC1 PHE 98 HB3 0.25 -0.03 -0.06 -0.04 3.06 3.18 3ablC1 PHE 98 HD2 0.21 0.08 -0.12 -0.04 7.28 7.40 3ablC1 PHE 98 HE2 0.04 0.06 -0.16 -0.04 7.38 7.28 3ablC1 PHE 98 HZ -0.03 0.02 -0.14 -0.04 7.32 7.13 3ablC1 TRP 99 H 0.45 0.73 -0.12 -0.55 7.97 8.49 3ablC1 TRP 99 HA 0.14 0.01 0.51 -0.75 4.62 4.53 3ablC1 TRP 99 HB2 0.03 0.07 0.10 -0.04 3.23 3.38 3ablC1 TRP 99 HB3 -0.01 0.16 0.15 -0.04 3.23 3.48 3ablC1 TRP 99 HD1 0.07 -0.07 -0.17 -0.04 7.22 7.01 3ablC1 TRP 99 HE1 0.05 0.00 -0.04 -0.04 10.20 10.17 3ablC1 TRP 99 HE3 -0.03 0.02 -0.06 -0.04 7.59 7.48 3ablC1 TRP 99 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 3ablC1 TRP 99 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 3ablC1 TRP 99 HH2 -0.03 -0.02 -0.02 -0.04 7.19 7.09 3ablC1 ALA 100 H 0.17 0.59 -0.01 -0.55 8.40 8.61 3ablC1 ALA 100 HA 0.05 -0.01 0.51 -0.75 4.34 4.14 3ablC1 ALA 100 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 3ablC1 PHE 101 H 0.26 0.53 -0.16 -0.55 8.34 8.42 3ablC1 PHE 101 HA -0.06 -0.00 0.50 -0.75 4.62 4.30 3ablC1 PHE 101 HB2 -0.14 -0.02 0.12 -0.04 3.15 3.07 3ablC1 PHE 101 HB3 -0.13 0.08 0.20 -0.04 3.06 3.17 3ablC1 PHE 101 HD2 -0.51 -0.02 -0.05 -0.04 7.28 6.66 3ablC1 PHE 101 HE2 -0.12 0.05 -0.09 -0.04 7.38 7.17 3ablC1 PHE 101 HZ 0.17 0.09 -0.01 -0.04 7.32 7.53 3ablC1 TYR 102 H 0.23 0.59 -0.07 -0.55 8.29 8.50 3ablC1 TYR 102 HA -0.50 0.05 0.47 -0.75 4.56 3.83 3ablC1 TYR 102 HB2 -0.01 0.09 0.15 -0.04 3.06 3.25 3ablC1 TYR 102 HB3 -0.16 -0.03 -0.02 -0.04 2.98 2.73 3ablC1 TYR 102 HD2 -0.18 0.09 0.00 -0.04 7.15 7.02 3ablC1 TYR 102 HE2 -0.87 -0.01 -0.03 -0.04 6.85 5.90 3ablC1 HIS 103 H 0.26 0.63 -0.11 -0.55 8.41 8.65 3ablC1 HIS 103 HA 0.06 0.00 0.41 -0.75 4.63 4.35 3ablC1 HIS 103 HB2 0.29 0.04 0.10 -0.04 3.26 3.64 3ablC1 HIS 103 HB3 0.07 0.08 0.12 -0.04 3.20 3.42 3ablC1 HIS 103 HD2 0.01 0.00 -0.25 -0.04 6.97 6.69 3ablC1 HIS 103 HE1 0.05 -0.03 -0.02 -0.04 7.75 7.71 3ablC1 SER 104 H -0.06 0.46 -0.23 -0.55 8.46 8.09 3ablC1 SER 104 HA -0.00 0.03 0.42 -0.75 4.49 4.18 3ablC1 SER 104 HB2 -0.26 0.21 0.16 -0.04 3.95 4.01 3ablC1 SER 104 HB3 0.03 -0.13 0.01 -0.04 3.93 3.80 3ablC1 SER 105 H -0.68 0.31 -0.24 -0.55 8.46 7.31 3ablC1 SER 105 HA -1.45 0.05 0.20 -0.75 4.49 2.54 3ablC1 SER 105 HB2 -2.37 -0.00 0.05 -0.04 3.95 1.59 3ablC1 SER 105 HB3 -2.59 -0.03 0.06 -0.04 3.93 1.33 3ablC1 LEU 106 H -0.23 0.49 -0.13 -0.55 8.37 7.96 3ablC1 LEU 106 HA 0.05 0.04 0.39 -0.75 4.35 4.07 3ablC1 LEU 106 HB2 -0.06 0.13 0.05 -0.04 1.64 1.72 3ablC1 LEU 106 HB3 0.00 -0.09 0.03 -0.04 1.64 1.54 3ablC1 LEU 106 HG 0.17 0.02 0.08 -0.04 1.64 1.88 3ablC1 LEU 106 HD13 -0.07 -0.04 -0.04 -0.04 0.93 0.75 3ablC1 LEU 106 HD23 0.37 -0.01 -0.02 -0.04 0.89 1.19 3ablC1 ALA 107 H -0.15 0.20 -0.75 -0.55 8.40 7.15 3ablC1 ALA 107 HA -0.04 0.14 0.64 -0.75 4.34 4.33 3ablC1 ALA 107 HB3 -0.12 -0.01 0.02 -0.04 1.41 1.26 3ablC1 PRO 108 HA 0.13 0.04 0.47 -0.51 4.44 4.57 3ablC1 PRO 108 HB2 0.15 -0.08 -0.28 -0.04 2.28 2.03 3ablC1 PRO 108 HB3 0.39 0.07 -0.15 -0.04 2.02 2.29 3ablC1 PRO 108 HG2 0.06 0.13 -0.42 -0.04 2.03 1.76 3ablC1 PRO 108 HG3 0.13 0.00 -0.28 -0.04 2.03 1.84 3ablC1 PRO 108 HD2 0.01 0.09 -0.13 -0.04 3.68 3.61 3ablC1 PRO 108 HD3 -0.01 0.29 -0.38 -0.04 3.65 3.51 3ablC1 THR 109 H 0.09 0.01 0.23 -0.55 8.28 8.06 3ablC1 THR 109 HA 0.03 0.25 0.34 -0.75 4.39 4.25 3ablC1 THR 109 HB 0.03 0.01 0.21 -0.04 4.32 4.54 3ablC1 THR 109 HG23 0.05 0.04 0.09 -0.04 1.22 1.37 3ablC1 PRO 110 HA 0.01 0.13 0.52 -0.51 4.44 4.59 3ablC1 PRO 110 HB2 0.01 -0.00 0.01 -0.04 2.28 2.25 3ablC1 PRO 110 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 3ablC1 PRO 110 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 3ablC1 PRO 110 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 3ablC1 PRO 110 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3ablC1 PRO 110 HD3 0.02 0.23 0.21 -0.04 3.65 4.06 3ablC1 GLU 111 H 0.02 0.13 -0.13 -0.55 8.60 8.07 3ablC1 GLU 111 HA 0.00 0.12 0.53 -0.75 4.29 4.20 3ablC1 GLU 111 HB2 0.03 -0.03 0.03 -0.04 2.09 2.07 3ablC1 GLU 111 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 3ablC1 GLU 111 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 3ablC1 GLU 111 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3ablC1 LEU 112 H 0.03 0.27 -0.34 -0.55 8.37 7.77 3ablC1 LEU 112 HA -0.03 0.16 0.79 -0.75 4.35 4.52 3ablC1 LEU 112 HB2 0.04 0.08 0.02 -0.04 1.64 1.74 3ablC1 LEU 112 HB3 -0.04 0.01 0.27 -0.04 1.64 1.84 3ablC1 LEU 112 HG 0.08 -0.13 0.09 -0.04 1.64 1.63 3ablC1 LEU 112 HD13 0.27 0.01 0.11 -0.04 0.93 1.28 3ablC1 LEU 112 HD23 0.03 -0.00 0.06 -0.04 0.89 0.94 3ablC1 GLY 113 H -0.01 0.53 -0.27 -0.55 8.43 8.13 3ablC1 GLY 113 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 3ablC1 GLY 113 HA3 -0.04 0.14 1.00 -0.51 4.01 4.60 3ablC1 GLY 114 H 0.02 0.23 0.02 -0.55 8.43 8.15 3ablC1 GLY 114 HA2 0.03 0.17 -0.12 -0.51 4.01 3.59 3ablC1 GLY 114 HA3 0.01 -0.02 0.41 -0.51 4.01 3.91 3ablC1 CYS 115 H 0.03 0.16 -0.36 -0.55 8.50 7.78 3ablC1 CYS 115 HA 0.04 0.14 0.68 -0.75 4.58 4.69 3ablC1 CYS 115 HB2 -0.02 0.04 -0.03 -0.04 2.97 2.92 3ablC1 CYS 115 HB3 -0.01 0.02 -0.23 -0.04 2.97 2.71 3ablC1 TRP 116 H 0.11 0.25 0.13 -0.55 7.97 7.93 3ablC1 TRP 116 HA -0.08 0.02 0.43 -0.75 4.62 4.24 3ablC1 TRP 116 HB2 -0.11 0.07 -0.00 -0.04 3.23 3.15 3ablC1 TRP 116 HB3 -0.20 0.00 0.05 -0.04 3.23 3.04 3ablC1 TRP 116 HD1 -0.21 -0.01 -0.22 -0.04 7.22 6.74 3ablC1 TRP 116 HE1 0.23 0.16 0.16 -0.04 10.20 10.71 3ablC1 TRP 116 HE3 -0.04 0.07 -0.02 -0.04 7.59 7.56 3ablC1 TRP 116 HZ2 0.13 -0.01 0.04 -0.04 7.44 7.56 3ablC1 TRP 116 HZ3 0.02 -0.12 -0.09 -0.04 7.13 6.89 3ablC1 TRP 116 HH2 0.03 -0.06 -0.20 -0.04 7.19 6.93 3ablC1 PRO 117 HA -1.81 0.03 0.36 -0.51 4.44 2.51 3ablC1 PRO 117 HB2 -0.68 0.13 0.07 -0.04 2.28 1.76 3ablC1 PRO 117 HB3 -0.86 0.01 0.17 -0.04 2.02 1.30 3ablC1 PRO 117 HG2 -0.26 0.04 0.13 -0.04 2.03 1.90 3ablC1 PRO 117 HG3 -0.21 0.05 0.17 -0.04 2.03 2.00 3ablC1 PRO 117 HD2 -0.14 0.05 0.27 -0.04 3.68 3.81 3ablC1 PRO 117 HD3 -0.07 0.02 0.19 -0.04 3.65 3.75 3ablC1 PRO 118 HA -0.22 0.25 0.60 -0.51 4.44 4.55 3ablC1 PRO 118 HB2 -0.33 0.03 -0.02 -0.04 2.28 1.92 3ablC1 PRO 118 HB3 -0.18 -0.02 0.24 -0.04 2.02 2.02 3ablC1 PRO 118 HG2 -0.38 -0.13 0.14 -0.04 2.03 1.62 3ablC1 PRO 118 HG3 -0.33 0.03 0.16 -0.04 2.03 1.86 3ablC1 PRO 118 HD2 -1.10 0.06 0.23 -0.04 3.68 2.83 3ablC1 PRO 118 HD3 -2.02 0.12 0.22 -0.04 3.65 1.93 3ablC1 THR 119 H -0.14 0.55 0.31 -0.55 8.28 8.45 3ablC1 THR 119 HA -0.17 0.02 0.56 -0.75 4.39 4.05 3ablC1 THR 119 HB -0.09 -0.02 0.03 -0.04 4.32 4.21 3ablC1 THR 119 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 3ablC1 GLY 120 H -0.22 0.14 0.17 -0.55 8.43 7.97 3ablC1 GLY 120 HA2 -0.22 -0.02 0.31 -0.51 4.01 3.57 3ablC1 GLY 120 HA3 -0.17 0.07 0.51 -0.51 4.01 3.91 3ablC1 ILE 121 H -0.48 0.54 -0.19 -0.55 8.25 7.57 3ablC1 ILE 121 HA -0.46 0.10 0.88 -0.75 4.18 3.95 3ablC1 ILE 121 HB -0.75 0.20 0.06 -0.04 1.89 1.36 3ablC1 ILE 121 HG12 -0.42 0.06 -0.22 -0.04 1.49 0.87 3ablC1 ILE 121 HG13 -0.71 -0.09 0.03 -0.04 1.21 0.40 3ablC1 ILE 121 HG23 -1.51 -0.02 -0.22 -0.04 0.93 -0.87 3ablC1 ILE 121 HD13 -0.31 0.02 0.02 -0.04 0.88 0.57 3ablC1 HIS 122 H -0.23 0.15 -0.02 -0.55 8.41 7.76 3ablC1 HIS 122 HA -0.16 0.26 0.89 -0.75 4.63 4.87 3ablC1 HIS 122 HB2 -0.03 -0.04 0.13 -0.04 3.26 3.28 3ablC1 HIS 122 HB3 -0.04 0.04 0.05 -0.04 3.20 3.20 3ablC1 HIS 122 HD2 -0.05 0.03 -0.08 -0.04 6.97 6.82 3ablC1 HIS 122 HE1 -0.07 -0.03 -0.07 -0.04 7.75 7.53 3ablC1 PRO 123 HA -0.11 -0.06 0.35 -0.51 4.44 4.11 3ablC1 PRO 123 HB2 0.02 0.12 0.00 -0.04 2.28 2.38 3ablC1 PRO 123 HB3 0.04 0.01 0.10 -0.04 2.02 2.13 3ablC1 PRO 123 HG2 -0.16 0.13 0.14 -0.04 2.03 2.10 3ablC1 PRO 123 HG3 -0.54 -0.05 0.03 -0.04 2.03 1.42 3ablC1 PRO 123 HD2 -0.07 0.09 0.17 -0.04 3.68 3.83 3ablC1 PRO 123 HD3 -0.26 0.32 0.13 -0.04 3.65 3.79 3ablC1 LEU 124 H 0.24 0.03 0.15 -0.55 8.37 8.24 3ablC1 LEU 124 HA 0.15 0.06 0.52 -0.75 4.35 4.32 3ablC1 LEU 124 HB2 0.39 0.00 -0.04 -0.04 1.64 1.95 3ablC1 LEU 124 HB3 0.24 -0.07 0.10 -0.04 1.64 1.87 3ablC1 LEU 124 HG 0.30 -0.00 0.10 -0.04 1.64 1.99 3ablC1 LEU 124 HD13 0.44 -0.00 -0.01 -0.04 0.93 1.31 3ablC1 LEU 124 HD23 0.09 0.02 0.04 -0.04 0.89 1.00 3ablC1 ASN 125 H 0.12 0.07 0.17 -0.55 8.53 8.34 3ablC1 ASN 125 HA 0.10 0.30 0.78 -0.75 4.76 5.18 3ablC1 ASN 125 HB2 0.06 0.12 0.12 -0.04 2.88 3.14 3ablC1 ASN 125 HB3 0.07 -0.12 0.20 -0.04 2.79 2.90 3ablC1 ASN 125 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 3ablC1 ASN 125 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 3ablC1 PRO 126 HA 0.21 0.01 0.22 -0.51 4.44 4.37 3ablC1 PRO 126 HB2 -0.19 -0.03 -0.10 -0.04 2.28 1.93 3ablC1 PRO 126 HB3 0.02 0.11 -0.21 -0.04 2.02 1.90 3ablC1 PRO 126 HG2 -0.08 -0.05 0.03 -0.04 2.03 1.89 3ablC1 PRO 126 HG3 0.08 0.20 0.09 -0.04 2.03 2.36 3ablC1 PRO 126 HD2 0.07 0.03 0.24 -0.04 3.68 3.98 3ablC1 PRO 126 HD3 0.13 0.45 0.25 -0.04 3.65 4.44 3ablC1 LEU 127 H 0.03 0.13 -0.45 -0.55 8.37 7.52 3ablC1 LEU 127 HA 0.00 0.14 0.53 -0.75 4.35 4.26 3ablC1 LEU 127 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.58 3ablC1 LEU 127 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 3ablC1 LEU 127 HG -0.05 -0.00 0.02 -0.04 1.64 1.57 3ablC1 LEU 127 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.62 3ablC1 LEU 127 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.80 3ablC1 GLU 128 H 0.08 0.43 -0.43 -0.55 8.60 8.13 3ablC1 GLU 128 HA 0.03 0.23 0.88 -0.75 4.29 4.68 3ablC1 GLU 128 HB2 0.08 0.18 0.23 -0.04 2.09 2.54 3ablC1 GLU 128 HB3 0.05 -0.10 0.23 -0.04 1.99 2.13 3ablC1 GLU 128 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 3ablC1 GLU 128 HG3 0.04 -0.07 -0.22 -0.04 2.34 2.04 3ablC1 VAL 129 H 0.06 0.19 0.15 -0.55 8.24 8.09 3ablC1 VAL 129 HA -0.02 0.04 0.48 -0.75 4.13 3.87 3ablC1 VAL 129 HB 0.06 0.07 0.09 -0.04 2.12 2.30 3ablC1 VAL 129 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 3ablC1 VAL 129 HG23 0.01 0.01 0.06 -0.04 0.95 1.00 3ablC1 PRO 130 HA 0.12 0.04 0.52 -0.51 4.44 4.61 3ablC1 PRO 130 HB2 0.29 0.16 -0.02 -0.04 2.28 2.67 3ablC1 PRO 130 HB3 -0.29 0.02 0.03 -0.04 2.02 1.74 3ablC1 PRO 130 HG2 0.34 0.10 -0.18 -0.04 2.03 2.25 3ablC1 PRO 130 HG3 0.26 0.04 -0.04 -0.04 2.03 2.24 3ablC1 PRO 130 HD2 0.14 0.12 -0.04 -0.04 3.68 3.86 3ablC1 PRO 130 HD3 0.14 0.04 0.08 -0.04 3.65 3.87 3ablC1 LEU 131 H 0.07 0.27 -0.51 -0.55 8.37 7.65 3ablC1 LEU 131 HA -0.23 0.06 0.56 -0.75 4.35 3.99 3ablC1 LEU 131 HB2 0.03 0.18 0.15 -0.04 1.64 1.97 3ablC1 LEU 131 HB3 -0.00 0.20 -0.06 -0.04 1.64 1.73 3ablC1 LEU 131 HG -0.06 -0.07 -0.19 -0.04 1.64 1.28 3ablC1 LEU 131 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 3ablC1 LEU 131 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 3ablC1 LEU 132 H -0.03 0.41 -0.09 -0.55 8.37 8.11 3ablC1 LEU 132 HA -0.06 0.01 0.49 -0.75 4.35 4.04 3ablC1 LEU 132 HB2 -0.05 0.04 0.11 -0.04 1.64 1.70 3ablC1 LEU 132 HB3 -0.10 0.11 0.25 -0.04 1.64 1.85 3ablC1 LEU 132 HG -0.29 -0.01 -0.16 -0.04 1.64 1.14 3ablC1 LEU 132 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 3ablC1 LEU 132 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.76 3ablC1 ASN 133 H -0.15 0.75 -0.03 -0.55 8.53 8.55 3ablC1 ASN 133 HA -0.23 -0.04 0.38 -0.75 4.76 4.13 3ablC1 ASN 133 HB2 -0.21 0.10 0.13 -0.04 2.88 2.86 3ablC1 ASN 133 HB3 -0.75 -0.03 0.03 -0.04 2.79 2.00 3ablC1 ASN 133 HD21 -0.53 -0.03 -0.18 -0.04 7.03 6.25 3ablC1 ASN 133 HD22 -0.34 0.00 -0.10 -0.04 7.74 7.26 3ablC1 THR 134 H -0.03 0.39 -0.51 -0.55 8.28 7.57 3ablC1 THR 134 HA 0.14 -0.03 0.38 -0.75 4.39 4.13 3ablC1 THR 134 HB -0.21 0.19 0.21 -0.04 4.32 4.47 3ablC1 THR 134 HG23 -0.15 -0.03 -0.04 -0.04 1.22 0.96 3ablC1 SER 135 H -0.06 0.63 0.04 -0.55 8.46 8.52 3ablC1 SER 135 HA -0.01 -0.02 0.36 -0.75 4.49 4.07 3ablC1 SER 135 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 3ablC1 SER 135 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 3ablC1 VAL 136 H -0.06 0.47 -0.50 -0.55 8.24 7.60 3ablC1 VAL 136 HA 0.06 -0.01 0.12 -0.75 4.13 3.54 3ablC1 VAL 136 HB -0.07 0.14 0.12 -0.04 2.12 2.27 3ablC1 VAL 136 HG13 0.10 -0.06 -0.09 -0.04 0.97 0.89 3ablC1 VAL 136 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.72 3ablC1 LEU 137 H -0.10 0.55 0.03 -0.55 8.37 8.30 3ablC1 LEU 137 HA -0.06 0.01 0.51 -0.75 4.35 4.06 3ablC1 LEU 137 HB2 -0.28 0.13 0.21 -0.04 1.64 1.66 3ablC1 LEU 137 HB3 -0.29 -0.05 0.10 -0.04 1.64 1.36 3ablC1 LEU 137 HG -0.65 0.07 0.05 -0.04 1.64 1.07 3ablC1 LEU 137 HD13 -0.89 -0.01 -0.05 -0.04 0.93 -0.06 3ablC1 LEU 137 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.26 3ablC1 LEU 138 H 0.00 0.78 -0.02 -0.55 8.37 8.59 3ablC1 LEU 138 HA 0.05 -0.01 0.25 -0.75 4.35 3.89 3ablC1 LEU 138 HB2 0.03 0.12 0.13 -0.04 1.64 1.88 3ablC1 LEU 138 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 3ablC1 LEU 138 HG 0.04 0.11 0.06 -0.04 1.64 1.81 3ablC1 LEU 138 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3ablC1 LEU 138 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 3ablC1 ALA 139 H 0.06 0.59 -0.26 -0.55 8.40 8.24 3ablC1 ALA 139 HA 0.09 -0.03 0.43 -0.75 4.34 4.08 3ablC1 ALA 139 HB3 0.08 0.04 0.10 -0.04 1.41 1.59 3ablC1 SER 140 H 0.14 0.48 -0.20 -0.55 8.46 8.34 3ablC1 SER 140 HA 0.16 -0.00 0.56 -0.75 4.49 4.45 3ablC1 SER 140 HB2 0.30 -0.04 0.17 -0.04 3.95 4.33 3ablC1 SER 140 HB3 0.24 0.07 0.14 -0.04 3.93 4.34 3ablC1 GLY 141 H 0.19 0.58 -0.15 -0.55 8.43 8.50 3ablC1 GLY 141 HA2 0.29 0.00 0.58 -0.51 4.01 4.37 3ablC1 GLY 141 HA3 0.27 0.09 0.29 -0.51 4.01 4.15 3ablC1 VAL 142 H 0.17 0.39 -0.26 -0.55 8.24 7.99 3ablC1 VAL 142 HA 0.18 0.05 0.51 -0.75 4.13 4.12 3ablC1 VAL 142 HB 0.13 0.15 0.22 -0.04 2.12 2.58 3ablC1 VAL 142 HG13 0.10 -0.02 -0.05 -0.04 0.97 0.96 3ablC1 VAL 142 HG23 0.09 0.07 0.05 -0.04 0.95 1.12 3ablC1 SER 143 H 0.19 0.58 0.04 -0.55 8.46 8.72 3ablC1 SER 143 HA 0.42 -0.01 0.34 -0.75 4.49 4.49 3ablC1 SER 143 HB2 0.20 -0.02 0.14 -0.04 3.95 4.23 3ablC1 SER 143 HB3 0.24 0.02 0.10 -0.04 3.93 4.24 3ablC1 ILE 144 H 0.16 0.58 -0.25 -0.55 8.25 8.18 3ablC1 ILE 144 HA 0.06 0.08 0.58 -0.75 4.18 4.15 3ablC1 ILE 144 HB -0.09 0.11 0.12 -0.04 1.89 1.99 3ablC1 ILE 144 HG12 -0.02 -0.08 0.03 -0.04 1.49 1.38 3ablC1 ILE 144 HG13 -0.11 -0.02 0.07 -0.04 1.21 1.10 3ablC1 ILE 144 HG23 0.06 0.01 -0.03 -0.04 0.93 0.93 3ablC1 ILE 144 HD13 -0.46 0.00 0.00 -0.04 0.88 0.39 3ablC1 THR 145 H 0.27 0.47 -0.23 -0.55 8.28 8.24 3ablC1 THR 145 HA 0.38 0.01 0.74 -0.75 4.39 4.76 3ablC1 THR 145 HB 0.27 0.13 0.10 -0.04 4.32 4.78 3ablC1 THR 145 HG23 0.36 -0.03 -0.03 -0.04 1.22 1.48 3ablC1 TRP 146 H 0.40 0.56 -0.08 -0.55 7.97 8.30 3ablC1 TRP 146 HA 0.11 0.03 0.69 -0.75 4.62 4.69 3ablC1 TRP 146 HB2 0.05 0.02 0.11 -0.04 3.23 3.36 3ablC1 TRP 146 HB3 0.07 0.13 0.20 -0.04 3.23 3.59 3ablC1 TRP 146 HD1 0.02 -0.07 0.01 -0.04 7.22 7.14 3ablC1 TRP 146 HE1 -0.08 -0.05 -0.06 -0.04 10.20 9.97 3ablC1 TRP 146 HE3 0.04 0.02 0.06 -0.04 7.59 7.67 3ablC1 TRP 146 HZ2 0.03 -0.05 -0.01 -0.04 7.44 7.37 3ablC1 TRP 146 HZ3 0.05 0.01 -0.03 -0.04 7.13 7.12 3ablC1 TRP 146 HH2 0.06 -0.00 -0.06 -0.04 7.19 7.15 3ablC1 ALA 147 H 0.07 0.52 -0.12 -0.55 8.40 8.32 3ablC1 ALA 147 HA -0.37 0.01 0.44 -0.75 4.34 3.65 3ablC1 ALA 147 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 3ablC1 HIS 148 H 0.30 0.50 -0.20 -0.55 8.41 8.47 3ablC1 HIS 148 HA -0.49 -0.01 0.41 -0.75 4.63 3.80 3ablC1 HIS 148 HB2 0.44 0.06 0.15 -0.04 3.26 3.87 3ablC1 HIS 148 HB3 0.14 0.10 0.19 -0.04 3.20 3.58 3ablC1 HIS 148 HD2 -0.27 -0.03 0.03 -0.04 6.97 6.65 3ablC1 HIS 148 HE1 0.11 -0.00 -0.03 -0.04 7.75 7.78 3ablC1 HIS 149 H 0.24 0.58 -0.17 -0.55 8.41 8.51 3ablC1 HIS 149 HA -0.15 0.02 0.39 -0.75 4.63 4.13 3ablC1 HIS 149 HB2 0.14 0.09 0.16 -0.04 3.26 3.62 3ablC1 HIS 149 HB3 0.05 -0.05 -0.01 -0.04 3.20 3.15 3ablC1 HIS 149 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 3ablC1 HIS 149 HE1 0.12 -0.03 -0.01 -0.04 7.75 7.79 3ablC1 SER 150 H 0.10 0.63 -0.19 -0.55 8.46 8.46 3ablC1 SER 150 HA 0.10 0.01 0.47 -0.75 4.49 4.31 3ablC1 SER 150 HB2 -0.16 0.11 0.01 -0.04 3.95 3.88 3ablC1 SER 150 HB3 -0.01 -0.04 -0.09 -0.04 3.93 3.75 3ablC1 LEU 151 H -0.25 0.64 -0.10 -0.55 8.37 8.11 3ablC1 LEU 151 HA -0.20 -0.01 0.43 -0.75 4.35 3.81 3ablC1 LEU 151 HB2 -0.58 -0.01 0.08 -0.04 1.64 1.10 3ablC1 LEU 151 HB3 -0.61 0.11 0.13 -0.04 1.64 1.23 3ablC1 LEU 151 HG -0.47 0.08 -0.30 -0.04 1.64 0.91 3ablC1 LEU 151 HD13 -0.15 -0.02 -0.15 -0.04 0.93 0.58 3ablC1 LEU 151 HD23 -1.10 -0.03 -0.09 -0.04 0.89 -0.37 3ablC1 MET 152 H -0.25 0.55 -0.07 -0.55 8.47 8.15 3ablC1 MET 152 HA -0.02 0.28 0.59 -0.75 4.52 4.62 3ablC1 MET 152 HB2 -0.17 0.07 0.12 -0.04 2.15 2.13 3ablC1 MET 152 HB3 -0.06 -0.06 0.05 -0.04 2.03 1.92 3ablC1 MET 152 HG2 0.03 0.07 0.07 -0.04 2.63 2.76 3ablC1 MET 152 HG3 -0.45 0.11 0.06 -0.04 2.56 2.24 3ablC1 MET 152 HE3 -0.76 -0.01 -0.11 -0.04 2.10 1.18 3ablC1 GLU 153 H -0.03 0.37 -0.37 -0.55 8.60 8.02 3ablC1 GLU 153 HA 0.02 0.07 0.63 -0.75 4.29 4.26 3ablC1 GLU 153 HB2 0.05 0.04 0.21 -0.04 2.09 2.35 3ablC1 GLU 153 HB3 0.05 -0.10 0.17 -0.04 1.99 2.07 3ablC1 GLU 153 HG2 0.05 -0.04 0.01 -0.04 2.34 2.32 3ablC1 GLU 153 HG3 0.05 0.11 0.02 -0.04 2.34 2.48 3ablC1 GLY 154 H -0.02 0.41 -0.62 -0.55 8.43 7.64 3ablC1 GLY 154 HA2 0.00 0.03 0.27 -0.51 4.01 3.80 3ablC1 GLY 154 HA3 0.02 0.03 0.46 -0.51 4.01 4.00 3ablC1 ASP 155 H -0.01 0.72 -0.10 -0.55 8.40 8.46 3ablC1 ASP 155 HA 0.02 0.07 0.57 -0.75 4.63 4.53 3ablC1 ASP 155 HB2 0.09 0.14 -0.04 -0.04 2.71 2.86 3ablC1 ASP 155 HB3 0.09 0.00 0.12 -0.04 2.70 2.86 3ablC1 ARG 156 H -0.04 0.27 0.19 -0.55 8.46 8.33 3ablC1 ARG 156 HA -0.13 0.11 0.19 -0.75 4.34 3.75 3ablC1 ARG 156 HB2 -0.07 0.11 0.08 -0.04 1.90 1.99 3ablC1 ARG 156 HB3 -0.06 -0.03 0.18 -0.04 1.80 1.85 3ablC1 ARG 156 HG2 -0.19 -0.05 -0.31 -0.04 1.67 1.08 3ablC1 ARG 156 HG3 -0.28 0.02 -0.03 -0.04 1.67 1.34 3ablC1 ARG 156 HD2 -0.21 0.06 0.03 -0.04 3.22 3.06 3ablC1 ARG 156 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 3ablC1 LYS 157 H -0.14 0.12 0.01 -0.55 8.42 7.86 3ablC1 LYS 157 HA -0.18 0.11 0.36 -0.75 4.32 3.86 3ablC1 LYS 157 HB2 -0.16 0.06 0.09 -0.04 1.87 1.82 3ablC1 LYS 157 HB3 -0.30 -0.02 0.07 -0.04 1.79 1.50 3ablC1 LYS 157 HG2 -0.31 -0.01 -0.36 -0.04 1.46 0.74 3ablC1 LYS 157 HG3 -0.15 0.01 0.01 -0.04 1.46 1.29 3ablC1 LYS 157 HD2 -0.10 0.02 -0.03 -0.04 1.69 1.54 3ablC1 LYS 157 HD3 -0.13 0.02 -0.00 -0.04 1.68 1.53 3ablC1 LYS 157 HE2 -0.26 -0.00 -0.03 -0.04 2.99 2.66 3ablC1 LYS 157 HE3 -0.50 -0.02 -0.09 -0.04 2.99 2.34 3ablC1 HIS 158 H -0.15 0.11 -0.25 -0.55 8.41 7.58 3ablC1 HIS 158 HA -0.04 0.06 0.56 -0.75 4.63 4.45 3ablC1 HIS 158 HB2 0.08 0.04 0.03 -0.04 3.26 3.38 3ablC1 HIS 158 HB3 0.30 0.03 -0.01 -0.04 3.20 3.48 3ablC1 HIS 158 HD2 0.30 0.00 -0.04 -0.04 6.97 7.20 3ablC1 HIS 158 HE1 0.08 0.03 -0.02 -0.04 7.75 7.79 3ablC1 MET 159 H -0.11 0.44 -0.25 -0.55 8.47 8.00 3ablC1 MET 159 HA -0.33 0.02 0.54 -0.75 4.52 3.99 3ablC1 MET 159 HB2 -0.19 0.17 0.01 -0.04 2.15 2.11 3ablC1 MET 159 HB3 -0.22 0.10 0.15 -0.04 2.03 2.01 3ablC1 MET 159 HG2 -0.40 0.16 0.10 -0.04 2.63 2.45 3ablC1 MET 159 HG3 -0.34 -0.00 -0.02 -0.04 2.56 2.15 3ablC1 MET 159 HE3 -0.44 0.01 -0.08 -0.04 2.10 1.55 3ablC1 LEU 160 H -0.21 0.55 -0.06 -0.55 8.37 8.10 3ablC1 LEU 160 HA -0.14 -0.00 0.29 -0.75 4.35 3.74 3ablC1 LEU 160 HB2 -0.18 0.10 0.14 -0.04 1.64 1.66 3ablC1 LEU 160 HB3 -0.15 -0.04 -0.01 -0.04 1.64 1.40 3ablC1 LEU 160 HG -0.32 0.08 0.06 -0.04 1.64 1.41 3ablC1 LEU 160 HD13 -0.33 -0.00 -0.06 -0.04 0.93 0.49 3ablC1 LEU 160 HD23 -0.87 -0.02 -0.01 -0.04 0.89 -0.05 3ablC1 GLN 161 H -0.15 0.47 -0.15 -0.55 8.47 8.10 3ablC1 GLN 161 HA 0.01 0.03 0.52 -0.75 4.36 4.17 3ablC1 GLN 161 HB2 -0.08 0.07 0.22 -0.04 2.15 2.32 3ablC1 GLN 161 HB3 -0.08 -0.00 -0.11 -0.04 2.02 1.79 3ablC1 GLN 161 HG2 0.09 -0.03 0.04 -0.04 2.40 2.46 3ablC1 GLN 161 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 3ablC1 GLN 161 HE21 0.15 -0.02 -0.05 -0.04 6.97 7.02 3ablC1 GLN 161 HE22 0.02 0.01 -0.04 -0.04 7.69 7.65 3ablC1 ALA 162 H -0.70 0.67 -0.07 -0.55 8.40 7.75 3ablC1 ALA 162 HA -0.58 -0.01 0.45 -0.75 4.34 3.44 3ablC1 ALA 162 HB3 -1.40 0.06 0.12 -0.04 1.41 0.15 3ablC1 LEU 163 H -0.19 0.60 -0.15 -0.55 8.37 8.08 3ablC1 LEU 163 HA -0.10 0.03 0.48 -0.75 4.35 4.00 3ablC1 LEU 163 HB2 -0.02 0.03 0.06 -0.04 1.64 1.66 3ablC1 LEU 163 HB3 0.12 0.06 0.09 -0.04 1.64 1.88 3ablC1 LEU 163 HG 0.11 -0.01 -0.13 -0.04 1.64 1.56 3ablC1 LEU 163 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.83 3ablC1 LEU 163 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 3ablC1 PHE 164 H 0.14 0.59 -0.13 -0.55 8.34 8.39 3ablC1 PHE 164 HA -0.38 -0.01 0.44 -0.75 4.62 3.92 3ablC1 PHE 164 HB2 -0.08 0.07 0.14 -0.04 3.15 3.24 3ablC1 PHE 164 HB3 -0.08 0.10 0.17 -0.04 3.06 3.22 3ablC1 PHE 164 HD2 -0.35 0.02 -0.06 -0.04 7.28 6.85 3ablC1 PHE 164 HE2 -0.14 -0.00 -0.03 -0.04 7.38 7.16 3ablC1 PHE 164 HZ -0.09 0.00 -0.03 -0.04 7.32 7.16 3ablC1 ILE 165 H 0.04 0.57 -0.12 -0.55 8.25 8.19 3ablC1 ILE 165 HA -0.12 -0.01 0.56 -0.75 4.18 3.85 3ablC1 ILE 165 HB 0.04 0.12 0.20 -0.04 1.89 2.21 3ablC1 ILE 165 HG12 0.14 -0.05 0.06 -0.04 1.49 1.59 3ablC1 ILE 165 HG13 0.19 0.05 0.11 -0.04 1.21 1.53 3ablC1 ILE 165 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 3ablC1 ILE 165 HD13 0.30 -0.02 -0.03 -0.04 0.88 1.09 3ablC1 THR 166 H -0.12 0.58 -0.20 -0.55 8.28 8.00 3ablC1 THR 166 HA -0.05 -0.01 0.43 -0.75 4.39 4.00 3ablC1 THR 166 HB -0.28 0.13 0.14 -0.04 4.32 4.26 3ablC1 THR 166 HG23 -0.53 -0.01 -0.05 -0.04 1.22 0.59 3ablC1 ILE 167 H -0.31 0.61 -0.09 -0.55 8.25 7.91 3ablC1 ILE 167 HA -0.38 -0.00 0.51 -0.75 4.18 3.55 3ablC1 ILE 167 HB -0.45 0.14 0.21 -0.04 1.89 1.74 3ablC1 ILE 167 HG12 -0.33 -0.05 -0.01 -0.04 1.49 1.07 3ablC1 ILE 167 HG13 -0.33 0.12 0.08 -0.04 1.21 1.03 3ablC1 ILE 167 HG23 -0.27 -0.02 -0.08 -0.04 0.93 0.52 3ablC1 ILE 167 HD13 -0.27 -0.00 -0.18 -0.04 0.88 0.38 3ablC1 THR 168 H -0.43 0.60 -0.10 -0.55 8.28 7.80 3ablC1 THR 168 HA -0.26 -0.01 0.29 -0.75 4.39 3.66 3ablC1 THR 168 HB -0.28 0.11 0.14 -0.04 4.32 4.25 3ablC1 THR 168 HG23 -0.17 -0.02 -0.07 -0.04 1.22 0.92 3ablC1 LEU 169 H -0.08 0.58 -0.21 -0.55 8.37 8.11 3ablC1 LEU 169 HA 0.16 -0.02 0.60 -0.75 4.35 4.34 3ablC1 LEU 169 HB2 0.10 0.14 0.18 -0.04 1.64 2.02 3ablC1 LEU 169 HB3 0.16 0.02 0.05 -0.04 1.64 1.82 3ablC1 LEU 169 HG 0.04 0.06 0.07 -0.04 1.64 1.77 3ablC1 LEU 169 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.83 3ablC1 LEU 169 HD23 0.15 -0.02 0.02 -0.04 0.89 0.99 3ablC1 GLY 170 H 0.02 0.44 -0.22 -0.55 8.43 8.12 3ablC1 GLY 170 HA2 0.40 0.00 0.34 -0.51 4.01 4.24 3ablC1 GLY 170 HA3 0.27 0.06 0.30 -0.51 4.01 4.12 3ablC1 VAL 171 H 0.02 0.54 -0.11 -0.55 8.24 8.14 3ablC1 VAL 171 HA 0.07 0.02 0.50 -0.75 4.13 3.97 3ablC1 VAL 171 HB -0.04 0.09 0.17 -0.04 2.12 2.30 3ablC1 VAL 171 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 3ablC1 VAL 171 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 3ablC1 TYR 172 H 0.16 0.71 -0.04 -0.55 8.29 8.58 3ablC1 TYR 172 HA -0.02 -0.02 0.47 -0.75 4.56 4.24 3ablC1 TYR 172 HB2 -0.02 0.11 0.16 -0.04 3.06 3.27 3ablC1 TYR 172 HB3 0.02 0.13 0.16 -0.04 2.98 3.24 3ablC1 TYR 172 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.11 3ablC1 TYR 172 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 3ablC1 PHE 173 H 0.21 0.68 -0.13 -0.55 8.34 8.55 3ablC1 PHE 173 HA -0.29 -0.04 0.48 -0.75 4.62 4.02 3ablC1 PHE 173 HB2 -0.19 0.01 0.10 -0.04 3.15 3.03 3ablC1 PHE 173 HB3 -0.06 0.16 0.14 -0.04 3.06 3.26 3ablC1 PHE 173 HD2 -0.37 0.06 -0.10 -0.04 7.28 6.83 3ablC1 PHE 173 HE2 -1.20 -0.01 -0.06 -0.04 7.38 6.06 3ablC1 PHE 173 HZ -0.56 0.01 -0.03 -0.04 7.32 6.69 3ablC1 THR 174 H 0.16 0.48 -0.32 -0.55 8.28 8.04 3ablC1 THR 174 HA 0.01 -0.01 0.33 -0.75 4.39 3.96 3ablC1 THR 174 HB 0.08 0.16 0.24 -0.04 4.32 4.76 3ablC1 THR 174 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.18 3ablC1 LEU 175 H 0.01 0.52 -0.06 -0.55 8.37 8.29 3ablC1 LEU 175 HA -0.02 0.02 0.43 -0.75 4.35 4.03 3ablC1 LEU 175 HB2 0.08 0.07 0.14 -0.04 1.64 1.90 3ablC1 LEU 175 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 3ablC1 LEU 175 HG 0.04 0.18 0.06 -0.04 1.64 1.88 3ablC1 LEU 175 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 3ablC1 LEU 175 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 3ablC1 LEU 176 H -0.16 0.70 -0.04 -0.55 8.37 8.32 3ablC1 LEU 176 HA -0.11 0.01 0.51 -0.75 4.35 4.01 3ablC1 LEU 176 HB2 -0.47 0.12 0.15 -0.04 1.64 1.41 3ablC1 LEU 176 HB3 -0.30 -0.08 -0.02 -0.04 1.64 1.20 3ablC1 LEU 176 HG -0.37 0.12 0.07 -0.04 1.64 1.42 3ablC1 LEU 176 HD13 -0.95 -0.03 -0.12 -0.04 0.93 -0.21 3ablC1 LEU 176 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.72 3ablC1 GLN 177 H -0.42 0.65 -0.17 -0.55 8.47 7.98 3ablC1 GLN 177 HA -0.22 0.00 0.49 -0.75 4.36 3.88 3ablC1 GLN 177 HB2 -0.96 0.06 0.10 -0.04 2.15 1.32 3ablC1 GLN 177 HB3 -0.39 0.05 0.11 -0.04 2.02 1.75 3ablC1 GLN 177 HG2 -0.18 -0.00 -0.01 -0.04 2.40 2.17 3ablC1 GLN 177 HG3 -0.46 -0.03 -0.01 -0.04 2.39 1.84 3ablC1 GLN 177 HE21 0.70 -0.02 -0.02 -0.04 6.97 7.60 3ablC1 GLN 177 HE22 0.39 0.03 0.00 -0.04 7.69 8.08 3ablC1 ALA 178 H -0.16 0.61 -0.07 -0.55 8.40 8.24 3ablC1 ALA 178 HA -0.11 0.00 0.45 -0.75 4.34 3.92 3ablC1 ALA 178 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 3ablC1 SER 179 H -0.02 0.61 -0.12 -0.55 8.46 8.38 3ablC1 SER 179 HA 0.10 0.01 0.49 -0.75 4.49 4.33 3ablC1 SER 179 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 3ablC1 SER 179 HB3 0.00 0.12 0.24 -0.04 3.93 4.25 3ablC1 GLU 180 H 0.05 0.54 -0.17 -0.55 8.60 8.47 3ablC1 GLU 180 HA 0.13 -0.02 0.44 -0.75 4.29 4.08 3ablC1 GLU 180 HB2 0.13 0.13 0.22 -0.04 2.09 2.52 3ablC1 GLU 180 HB3 0.30 -0.04 0.01 -0.04 1.99 2.21 3ablC1 GLU 180 HG2 0.07 -0.04 0.04 -0.04 2.34 2.36 3ablC1 GLU 180 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 3ablC1 TYR 181 H 0.30 0.52 -0.21 -0.55 8.29 8.36 3ablC1 TYR 181 HA 0.31 0.01 0.47 -0.75 4.56 4.59 3ablC1 TYR 181 HB2 0.16 0.14 0.22 -0.04 3.06 3.53 3ablC1 TYR 181 HB3 0.13 -0.05 -0.02 -0.04 2.98 3.00 3ablC1 TYR 181 HD2 0.28 -0.03 -0.05 -0.04 7.15 7.30 3ablC1 TYR 181 HE2 0.29 -0.04 -0.05 -0.04 6.85 7.01 3ablC1 TYR 182 H 0.31 0.45 -0.06 -0.55 8.29 8.43 3ablC1 TYR 182 HA 0.04 0.00 0.52 -0.75 4.56 4.37 3ablC1 TYR 182 HB2 0.05 -0.03 0.15 -0.04 3.06 3.19 3ablC1 TYR 182 HB3 0.04 0.08 0.16 -0.04 2.98 3.22 3ablC1 TYR 182 HD2 0.02 -0.00 -0.02 -0.04 7.15 7.10 3ablC1 TYR 182 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77 3ablC1 GLU 183 H 0.13 0.48 -0.14 -0.55 8.60 8.52 3ablC1 GLU 183 HA -0.10 0.00 0.31 -0.75 4.29 3.75 3ablC1 GLU 183 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 3ablC1 GLU 183 HB3 0.02 -0.09 0.04 -0.04 1.99 1.92 3ablC1 GLU 183 HG2 0.15 0.31 0.08 -0.04 2.34 2.85 3ablC1 GLU 183 HG3 0.08 -0.12 -0.03 -0.04 2.34 2.22 3ablC1 ALA 184 H -0.04 0.36 -0.27 -0.55 8.40 7.90 3ablC1 ALA 184 HA -0.21 -0.05 0.38 -0.75 4.34 3.70 3ablC1 ALA 184 HB3 -0.54 -0.00 0.14 -0.04 1.41 0.96 3ablC1 PRO 185 HA -0.10 0.13 0.49 -0.51 4.44 4.45 3ablC1 PRO 185 HB2 0.03 -0.03 0.13 -0.04 2.28 2.36 3ablC1 PRO 185 HB3 -0.03 0.02 0.14 -0.04 2.02 2.12 3ablC1 PRO 185 HG2 0.15 0.00 0.07 -0.04 2.03 2.21 3ablC1 PRO 185 HG3 0.06 0.03 0.11 -0.04 2.03 2.19 3ablC1 PRO 185 HD2 -0.24 0.02 0.25 -0.04 3.68 3.67 3ablC1 PRO 185 HD3 -0.08 0.14 0.24 -0.04 3.65 3.92 3ablC1 PHE 186 H -0.63 0.08 -0.19 -0.55 8.34 7.04 3ablC1 PHE 186 HA -0.02 0.13 0.84 -0.75 4.62 4.82 3ablC1 PHE 186 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 3ablC1 PHE 186 HB3 -0.12 0.02 0.02 -0.04 3.06 2.94 3ablC1 PHE 186 HD2 -0.01 0.05 -0.15 -0.04 7.28 7.13 3ablC1 PHE 186 HE2 -0.94 -0.04 -0.03 -0.04 7.38 6.33 3ablC1 PHE 186 HZ -1.23 -0.04 -0.02 -0.04 7.32 5.99 3ablC1 THR 187 H 0.21 0.09 0.17 -0.55 8.28 8.20 3ablC1 THR 187 HA -0.10 0.38 0.99 -0.75 4.39 4.91 3ablC1 THR 187 HB -0.14 -0.00 0.13 -0.04 4.32 4.27 3ablC1 THR 187 HG23 -0.06 0.08 -0.19 -0.04 1.22 1.01 3ablC1 ILE 188 H -0.23 0.22 0.13 -0.55 8.25 7.83 3ablC1 ILE 188 HA 0.38 0.20 0.12 -0.75 4.18 4.12 3ablC1 ILE 188 HB -0.13 0.03 0.08 -0.04 1.89 1.82 3ablC1 ILE 188 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.50 3ablC1 ILE 188 HG13 0.21 0.06 0.03 -0.04 1.21 1.48 3ablC1 ILE 188 HG23 -0.04 -0.00 -0.07 -0.04 0.93 0.78 3ablC1 ILE 188 HD13 0.08 0.00 -0.03 -0.04 0.88 0.88 3ablC1 SER 189 H 0.03 0.03 -0.44 -0.55 8.46 7.54 3ablC1 SER 189 HA 0.03 0.14 0.35 -0.75 4.49 4.26 3ablC1 SER 189 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 3ablC1 SER 189 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 3ablC1 ASP 190 H 0.13 0.44 -0.49 -0.55 8.40 7.93 3ablC1 ASP 190 HA 0.04 0.16 0.46 -0.75 4.63 4.53 3ablC1 ASP 190 HB2 0.19 0.10 0.26 -0.04 2.71 3.22 3ablC1 ASP 190 HB3 0.04 0.05 0.19 -0.04 2.70 2.94 3ablC1 GLY 191 H 0.05 0.54 -0.21 -0.55 8.43 8.26 3ablC1 GLY 191 HA2 0.05 0.07 0.30 -0.51 4.01 3.92 3ablC1 GLY 191 HA3 0.04 0.07 0.44 -0.51 4.01 4.04 3ablC1 VAL 192 H 0.11 0.19 0.20 -0.55 8.24 8.19 3ablC1 VAL 192 HA 0.15 0.04 0.37 -0.75 4.13 3.94 3ablC1 VAL 192 HB 0.15 -0.01 0.14 -0.04 2.12 2.36 3ablC1 VAL 192 HG13 0.38 0.03 0.01 -0.04 0.97 1.34 3ablC1 VAL 192 HG23 0.16 0.02 0.06 -0.04 0.95 1.14 3ablC1 TYR 193 H 0.14 0.11 -0.12 -0.55 8.29 7.87 3ablC1 TYR 193 HA 0.25 0.10 0.51 -0.75 4.56 4.66 3ablC1 TYR 193 HB2 -0.73 0.02 0.16 -0.04 3.06 2.46 3ablC1 TYR 193 HB3 -0.33 0.10 0.16 -0.04 2.98 2.87 3ablC1 TYR 193 HD2 -0.95 0.00 -0.10 -0.04 7.15 6.06 3ablC1 TYR 193 HE2 -1.23 0.13 -0.01 -0.04 6.85 5.70 3ablC1 GLY 194 H 0.18 0.54 -0.20 -0.55 8.43 8.40 3ablC1 GLY 194 HA2 0.28 -0.02 0.26 -0.51 4.01 4.02 3ablC1 GLY 194 HA3 0.32 0.21 0.23 -0.51 4.01 4.25 3ablC1 SER 195 H 0.16 0.37 -0.43 -0.55 8.46 8.01 3ablC1 SER 195 HA 0.17 0.04 0.34 -0.75 4.49 4.29 3ablC1 SER 195 HB2 0.14 -0.01 0.09 -0.04 3.95 4.13 3ablC1 SER 195 HB3 0.12 -0.07 -0.01 -0.04 3.93 3.93 3ablC1 THR 196 H 0.16 0.70 0.01 -0.55 8.28 8.60 3ablC1 THR 196 HA 0.12 -0.02 0.48 -0.75 4.39 4.22 3ablC1 THR 196 HB 0.21 -0.07 0.04 -0.04 4.32 4.46 3ablC1 THR 196 HG23 0.19 -0.00 -0.02 -0.04 1.22 1.35 3ablC1 PHE 197 H -0.01 0.64 -0.12 -0.55 8.34 8.30 3ablC1 PHE 197 HA -0.35 -0.02 0.49 -0.75 4.62 3.99 3ablC1 PHE 197 HB2 -0.64 0.14 0.08 -0.04 3.15 2.68 3ablC1 PHE 197 HB3 -0.45 0.03 0.07 -0.04 3.06 2.66 3ablC1 PHE 197 HD2 -1.17 0.04 -0.23 -0.04 7.28 5.88 3ablC1 PHE 197 HE2 -0.55 0.01 -0.10 -0.04 7.38 6.69 3ablC1 PHE 197 HZ 0.24 -0.03 -0.07 -0.04 7.32 7.42 3ablC1 PHE 198 H 0.17 0.73 -0.05 -0.55 8.34 8.63 3ablC1 PHE 198 HA 0.06 0.04 0.48 -0.75 4.62 4.44 3ablC1 PHE 198 HB2 0.07 0.15 0.11 -0.04 3.15 3.44 3ablC1 PHE 198 HB3 -0.02 -0.07 -0.04 -0.04 3.06 2.89 3ablC1 PHE 198 HD2 -0.31 0.05 -0.14 -0.04 7.28 6.85 3ablC1 PHE 198 HE2 -0.34 -0.00 -0.22 -0.04 7.38 6.77 3ablC1 PHE 198 HZ -0.44 0.18 -0.00 -0.04 7.32 7.02 3ablC1 VAL 199 H 0.13 0.56 -0.01 -0.55 8.24 8.37 3ablC1 VAL 199 HA 0.01 0.03 0.82 -0.75 4.13 4.24 3ablC1 VAL 199 HB 0.06 0.13 0.13 -0.04 2.12 2.39 3ablC1 VAL 199 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 3ablC1 VAL 199 HG23 0.12 -0.00 0.08 -0.04 0.95 1.10 3ablC1 ALA 200 H -0.10 0.58 -0.07 -0.55 8.40 8.27 3ablC1 ALA 200 HA -0.21 0.01 0.56 -0.75 4.34 3.95 3ablC1 ALA 200 HB3 -0.25 0.03 0.09 -0.04 1.41 1.24 3ablC1 THR 201 H -0.17 0.67 0.00 -0.55 8.28 8.23 3ablC1 THR 201 HA 0.23 0.03 0.59 -0.75 4.39 4.49 3ablC1 THR 201 HB 0.32 -0.08 0.08 -0.04 4.32 4.60 3ablC1 THR 201 HG23 -0.44 0.02 0.06 -0.04 1.22 0.81 3ablC1 GLY 202 H 0.15 0.40 -0.44 -0.55 8.43 7.99 3ablC1 GLY 202 HA2 0.37 0.02 0.44 -0.51 4.01 4.33 3ablC1 GLY 202 HA3 0.22 0.16 0.32 -0.51 4.01 4.20 3ablC1 PHE 203 H 0.16 0.59 -0.06 -0.55 8.34 8.48 3ablC1 PHE 203 HA 0.25 0.01 0.62 -0.75 4.62 4.75 3ablC1 PHE 203 HB2 -0.23 0.19 0.21 -0.04 3.15 3.28 3ablC1 PHE 203 HB3 -0.07 -0.05 -0.01 -0.04 3.06 2.89 3ablC1 PHE 203 HD2 -0.17 0.07 0.05 -0.04 7.28 7.20 3ablC1 PHE 203 HE2 0.15 -0.02 -0.00 -0.04 7.38 7.47 3ablC1 PHE 203 HZ 0.29 -0.02 -0.01 -0.04 7.32 7.54 3ablC1 HIS 204 H 0.56 0.46 -0.28 -0.55 8.41 8.60 3ablC1 HIS 204 HA 0.37 -0.00 0.46 -0.75 4.63 4.71 3ablC1 HIS 204 HB2 0.16 0.04 0.10 -0.04 3.26 3.52 3ablC1 HIS 204 HB3 0.31 0.11 0.19 -0.04 3.20 3.77 3ablC1 HIS 204 HD2 -0.35 -0.04 0.03 -0.04 6.97 6.57 3ablC1 HIS 204 HE1 -0.88 -0.02 -0.05 -0.04 7.75 6.75 3ablC1 GLY 205 H 0.36 0.62 -0.11 -0.55 8.43 8.75 3ablC1 GLY 205 HA2 0.19 -0.03 0.32 -0.51 4.01 3.99 3ablC1 GLY 205 HA3 0.19 0.10 0.29 -0.51 4.01 4.08 3ablC1 LEU 206 H 0.23 0.68 -0.11 -0.55 8.37 8.62 3ablC1 LEU 206 HA 0.14 -0.02 0.62 -0.75 4.35 4.33 3ablC1 LEU 206 HB2 0.14 0.05 0.16 -0.04 1.64 1.96 3ablC1 LEU 206 HB3 0.38 0.16 0.19 -0.04 1.64 2.33 3ablC1 LEU 206 HG 0.10 -0.03 -0.17 -0.04 1.64 1.50 3ablC1 LEU 206 HD13 0.09 -0.02 0.06 -0.04 0.93 1.01 3ablC1 LEU 206 HD23 0.24 -0.00 0.00 -0.04 0.89 1.08 3ablC1 HIS 207 H 0.51 0.67 -0.12 -0.55 8.41 8.94 3ablC1 HIS 207 HA 0.36 -0.05 0.48 -0.75 4.63 4.66 3ablC1 HIS 207 HB2 0.15 0.18 0.24 -0.04 3.26 3.80 3ablC1 HIS 207 HB3 0.15 -0.09 0.09 -0.04 3.20 3.31 3ablC1 HIS 207 HD2 0.66 -0.04 0.02 -0.04 6.97 7.57 3ablC1 HIS 207 HE1 0.38 -0.03 -0.01 -0.04 7.75 8.05 3ablC1 VAL 208 H -0.01 0.51 -0.17 -0.55 8.24 8.02 3ablC1 VAL 208 HA -0.03 0.00 0.40 -0.75 4.13 3.75 3ablC1 VAL 208 HB 0.02 0.14 0.13 -0.04 2.12 2.37 3ablC1 VAL 208 HG13 0.11 -0.02 -0.09 -0.04 0.97 0.93 3ablC1 VAL 208 HG23 -0.82 0.05 -0.05 -0.04 0.95 0.09 3ablC1 ILE 209 H 0.13 0.59 -0.05 -0.55 8.25 8.37 3ablC1 ILE 209 HA 0.13 0.01 0.56 -0.75 4.18 4.13 3ablC1 ILE 209 HB 0.11 0.14 0.24 -0.04 1.89 2.34 3ablC1 ILE 209 HG12 0.09 -0.06 0.05 -0.04 1.49 1.53 3ablC1 ILE 209 HG13 0.11 0.10 0.10 -0.04 1.21 1.48 3ablC1 ILE 209 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.87 3ablC1 ILE 209 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 3ablC1 ILE 210 H 0.17 0.59 -0.11 -0.55 8.25 8.35 3ablC1 ILE 210 HA 0.09 0.00 0.36 -0.75 4.18 3.88 3ablC1 ILE 210 HB 0.23 0.12 0.17 -0.04 1.89 2.37 3ablC1 ILE 210 HG12 0.07 -0.07 0.02 -0.04 1.49 1.47 3ablC1 ILE 210 HG13 0.09 0.17 0.08 -0.04 1.21 1.51 3ablC1 ILE 210 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3ablC1 ILE 210 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 3ablC1 GLY 211 H 0.44 0.75 -0.04 -0.55 8.43 9.02 3ablC1 GLY 211 HA2 0.46 -0.03 0.50 -0.51 4.01 4.43 3ablC1 GLY 211 HA3 0.75 0.09 0.29 -0.51 4.01 4.63 3ablC1 SER 212 H 0.33 0.75 -0.17 -0.55 8.46 8.83 3ablC1 SER 212 HA -0.28 -0.02 0.54 -0.75 4.49 3.98 3ablC1 SER 212 HB2 0.10 0.13 0.20 -0.04 3.95 4.34 3ablC1 SER 212 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.79 3ablC1 THR 213 H 0.08 0.74 -0.05 -0.55 8.28 8.51 3ablC1 THR 213 HA 0.04 -0.03 0.42 -0.75 4.39 4.07 3ablC1 THR 213 HB 0.05 0.14 0.20 -0.04 4.32 4.67 3ablC1 THR 213 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.16 3ablC1 PHE 214 H 0.14 0.55 -0.23 -0.55 8.34 8.25 3ablC1 PHE 214 HA -0.17 -0.05 0.36 -0.75 4.62 4.00 3ablC1 PHE 214 HB2 -0.21 0.11 0.15 -0.04 3.15 3.15 3ablC1 PHE 214 HB3 -0.12 0.14 0.18 -0.04 3.06 3.22 3ablC1 PHE 214 HD2 -0.28 -0.02 0.05 -0.04 7.28 6.99 3ablC1 PHE 214 HE2 -0.29 -0.04 -0.11 -0.04 7.38 6.89 3ablC1 PHE 214 HZ -0.38 -0.06 0.02 -0.04 7.32 6.85 3ablC1 LEU 215 H -0.09 0.66 -0.06 -0.55 8.37 8.34 3ablC1 LEU 215 HA -0.25 -0.04 0.45 -0.75 4.35 3.76 3ablC1 LEU 215 HB2 -0.37 0.12 0.16 -0.04 1.64 1.51 3ablC1 LEU 215 HB3 -0.34 -0.06 0.05 -0.04 1.64 1.25 3ablC1 LEU 215 HG -0.44 0.20 0.06 -0.04 1.64 1.41 3ablC1 LEU 215 HD13 -1.51 -0.02 -0.09 -0.04 0.93 -0.73 3ablC1 LEU 215 HD23 -0.52 -0.02 -0.07 -0.04 0.89 0.23 3ablC1 ILE 216 H -0.03 0.62 -0.24 -0.55 8.25 8.05 3ablC1 ILE 216 HA -0.01 -0.03 0.44 -0.75 4.18 3.82 3ablC1 ILE 216 HB 0.07 0.13 0.20 -0.04 1.89 2.25 3ablC1 ILE 216 HG12 -0.12 -0.07 0.00 -0.04 1.49 1.25 3ablC1 ILE 216 HG13 -0.09 0.26 0.06 -0.04 1.21 1.39 3ablC1 ILE 216 HG23 0.24 -0.02 -0.04 -0.04 0.93 1.07 3ablC1 ILE 216 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 3ablC1 VAL 217 H 0.12 0.63 -0.03 -0.55 8.24 8.40 3ablC1 VAL 217 HA 0.20 -0.01 0.38 -0.75 4.13 3.95 3ablC1 VAL 217 HB 0.18 0.14 0.19 -0.04 2.12 2.59 3ablC1 VAL 217 HG13 0.08 -0.03 -0.05 -0.04 0.97 0.92 3ablC1 VAL 217 HG23 0.07 0.06 0.03 -0.04 0.95 1.07 3ablC1 CYS 218 H 0.09 0.56 -0.20 -0.55 8.50 8.40 3ablC1 CYS 218 HA 0.23 -0.06 0.25 -0.75 4.58 4.24 3ablC1 CYS 218 HB2 0.02 0.16 0.08 -0.04 2.97 3.19 3ablC1 CYS 218 HB3 0.28 -0.09 -0.05 -0.04 2.97 3.07 3ablC1 PHE 219 H 0.13 0.68 -0.07 -0.55 8.34 8.52 3ablC1 PHE 219 HA -0.13 -0.02 0.53 -0.75 4.62 4.25 3ablC1 PHE 219 HB2 -0.19 0.05 0.10 -0.04 3.15 3.06 3ablC1 PHE 219 HB3 -0.38 0.16 0.16 -0.04 3.06 2.97 3ablC1 PHE 219 HD2 -0.71 0.00 -0.10 -0.04 7.28 6.42 3ablC1 PHE 219 HE2 -0.24 0.09 0.02 -0.04 7.38 7.20 3ablC1 PHE 219 HZ -0.20 -0.01 -0.01 -0.04 7.32 7.06 3ablC1 PHE 220 H 0.12 0.61 -0.08 -0.55 8.34 8.43 3ablC1 PHE 220 HA -0.10 0.04 0.55 -0.75 4.62 4.34 3ablC1 PHE 220 HB2 0.03 0.10 0.14 -0.04 3.15 3.38 3ablC1 PHE 220 HB3 -0.02 -0.03 0.03 -0.04 3.06 2.99 3ablC1 PHE 220 HD2 0.06 0.04 -0.01 -0.04 7.28 7.33 3ablC1 PHE 220 HE2 0.08 -0.01 -0.02 -0.04 7.38 7.38 3ablC1 PHE 220 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.32 3ablC1 ARG 221 H -0.07 0.59 -0.00 -0.55 8.46 8.43 3ablC1 ARG 221 HA -0.72 0.08 0.59 -0.75 4.34 3.53 3ablC1 ARG 221 HB2 -0.48 0.06 0.09 -0.04 1.90 1.53 3ablC1 ARG 221 HB3 -0.80 -0.09 0.02 -0.04 1.80 0.88 3ablC1 ARG 221 HG2 -0.19 -0.01 0.01 -0.04 1.67 1.44 3ablC1 ARG 221 HG3 -0.06 0.26 0.03 -0.04 1.67 1.87 3ablC1 ARG 221 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.17 3ablC1 ARG 221 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.05 3ablC1 GLN 222 H -0.24 0.58 -0.24 -0.55 8.47 8.02 3ablC1 GLN 222 HA -0.24 -0.06 0.48 -0.75 4.36 3.79 3ablC1 GLN 222 HB2 0.10 -0.01 0.11 -0.04 2.15 2.31 3ablC1 GLN 222 HB3 -0.31 0.16 0.21 -0.04 2.02 2.03 3ablC1 GLN 222 HG2 -0.26 -0.06 -0.05 -0.04 2.40 2.00 3ablC1 GLN 222 HG3 -0.37 0.03 -0.24 -0.04 2.39 1.77 3ablC1 GLN 222 HE21 -0.15 0.01 -0.04 -0.04 6.97 6.76 3ablC1 GLN 222 HE22 -0.24 0.02 0.02 -0.04 7.69 7.45 3ablC1 LEU 223 H -0.46 0.52 -0.09 -0.55 8.37 7.79 3ablC1 LEU 223 HA -0.48 -0.01 0.38 -0.75 4.35 3.49 3ablC1 LEU 223 HB2 -0.22 0.12 0.24 -0.04 1.64 1.73 3ablC1 LEU 223 HB3 -0.13 -0.01 -0.01 -0.04 1.64 1.45 3ablC1 LEU 223 HG -0.83 0.06 0.05 -0.04 1.64 0.88 3ablC1 LEU 223 HD13 0.10 -0.02 0.01 -0.04 0.93 0.98 3ablC1 LEU 223 HD23 -0.31 -0.02 0.05 -0.04 0.89 0.57 3ablC1 LYS 224 H -0.28 0.27 -0.55 -0.55 8.42 7.31 3ablC1 LYS 224 HA 0.11 0.07 0.46 -0.75 4.32 4.21 3ablC1 LYS 224 HB2 -0.41 0.05 0.14 -0.04 1.87 1.61 3ablC1 LYS 224 HB3 0.14 -0.05 0.15 -0.04 1.79 1.99 3ablC1 LYS 224 HG2 0.08 -0.03 0.01 -0.04 1.46 1.48 3ablC1 LYS 224 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.39 3ablC1 LYS 224 HD2 -0.11 0.01 -0.04 -0.04 1.69 1.52 3ablC1 LYS 224 HD3 0.13 -0.04 0.00 -0.04 1.68 1.74 3ablC1 LYS 224 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 3ablC1 LYS 224 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.92 3ablC1 PHE 225 H -0.34 0.44 -0.45 -0.55 8.34 7.44 3ablC1 PHE 225 HA -0.04 0.05 0.29 -0.75 4.62 4.17 3ablC1 PHE 225 HB2 0.03 0.15 -0.06 -0.04 3.15 3.24 3ablC1 PHE 225 HB3 0.01 -0.04 0.16 -0.04 3.06 3.15 3ablC1 PHE 225 HD2 -0.01 -0.02 -0.13 -0.04 7.28 7.08 3ablC1 PHE 225 HE2 -0.03 -0.05 0.04 -0.04 7.38 7.29 3ablC1 PHE 225 HZ -0.04 -0.07 0.03 -0.04 7.32 7.20 3ablC1 HIS 226 H -0.14 0.47 -0.09 -0.55 8.41 8.11 3ablC1 HIS 226 HA -0.06 0.10 0.31 -0.75 4.63 4.22 3ablC1 HIS 226 HB2 -0.71 -0.08 0.02 -0.04 3.26 2.45 3ablC1 HIS 226 HB3 -0.34 -0.10 0.05 -0.04 3.20 2.77 3ablC1 HIS 226 HD2 0.05 0.23 -0.21 -0.04 6.97 7.01 3ablC1 HIS 226 HE1 -0.03 -0.04 -0.00 -0.04 7.75 7.63 3ablC1 PHE 227 H -0.07 0.05 -0.22 -0.55 8.34 7.54 3ablC1 PHE 227 HA 0.07 0.08 0.35 -0.75 4.62 4.37 3ablC1 PHE 227 HB2 -0.07 -0.01 0.03 -0.04 3.15 3.06 3ablC1 PHE 227 HB3 0.02 0.12 -0.07 -0.04 3.06 3.09 3ablC1 PHE 227 HD2 -0.03 0.08 -0.01 -0.04 7.28 7.28 3ablC1 PHE 227 HE2 0.00 0.04 -0.02 -0.04 7.38 7.36 3ablC1 PHE 227 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.17 3ablC1 THR 228 H 0.24 0.32 0.32 -0.55 8.28 8.61 3ablC1 THR 228 HA 0.13 0.29 0.95 -0.75 4.39 5.01 3ablC1 THR 228 HB 0.10 -0.02 0.23 -0.04 4.32 4.60 3ablC1 THR 228 HG23 0.08 0.07 0.08 -0.04 1.22 1.41 3ablC1 SER 229 H 0.10 0.18 0.17 -0.55 8.46 8.37 3ablC1 SER 229 HA 0.08 0.25 0.22 -0.75 4.49 4.28 3ablC1 SER 229 HB2 0.04 0.21 0.17 -0.04 3.95 4.33 3ablC1 SER 229 HB3 0.04 -0.01 0.12 -0.04 3.93 4.03 3ablC1 ASN 230 H 0.14 -0.13 -0.38 -0.55 8.53 7.61 3ablC1 ASN 230 HA 0.06 0.23 0.79 -0.75 4.76 5.09 3ablC1 ASN 230 HB2 0.07 -0.04 -0.01 -0.04 2.88 2.85 3ablC1 ASN 230 HB3 0.06 0.01 -0.16 -0.04 2.79 2.65 3ablC1 ASN 230 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 3ablC1 ASN 230 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.68 3ablC1 HIS 231 H 0.19 0.03 -0.17 -0.55 8.41 7.92 3ablC1 HIS 231 HA -0.13 0.19 1.07 -0.75 4.63 5.01 3ablC1 HIS 231 HB2 0.02 0.04 -0.09 -0.04 3.26 3.20 3ablC1 HIS 231 HB3 0.07 0.00 0.19 -0.04 3.20 3.41 3ablC1 HIS 231 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 3ablC1 HIS 231 HE1 0.21 -0.09 -0.02 -0.04 7.75 7.80 3ablC1 HIS 232 H -0.13 0.18 -0.03 -0.55 8.41 7.89 3ablC1 HIS 232 HA 0.29 0.13 0.71 -0.75 4.63 4.99 3ablC1 HIS 232 HB2 -0.64 -0.13 0.09 -0.04 3.26 2.54 3ablC1 HIS 232 HB3 -0.09 0.22 -0.21 -0.04 3.20 3.08 3ablC1 HIS 232 HD2 0.01 -0.17 -0.04 -0.04 6.97 6.71 3ablC1 HIS 232 HE1 -0.01 0.37 -0.24 -0.04 7.75 7.83 3ablC1 PHE 233 H 0.40 0.25 0.07 -0.55 8.34 8.51 3ablC1 PHE 233 HA -0.10 0.11 0.06 -0.75 4.62 3.94 3ablC1 PHE 233 HB2 0.04 0.07 0.06 -0.04 3.15 3.28 3ablC1 PHE 233 HB3 0.14 0.02 0.01 -0.04 3.06 3.19 3ablC1 PHE 233 HD2 -0.06 0.02 -0.10 -0.04 7.28 7.11 3ablC1 PHE 233 HE2 -0.32 0.05 -0.08 -0.04 7.38 6.99 3ablC1 PHE 233 HZ 0.03 0.08 -0.10 -0.04 7.32 7.29 3ablC1 GLY 234 H 0.19 0.10 -0.10 -0.55 8.43 8.08 3ablC1 GLY 234 HA2 -0.08 0.07 0.48 -0.51 4.01 3.97 3ablC1 GLY 234 HA3 0.16 0.08 0.20 -0.51 4.01 3.94 3ablC1 PHE 235 H -0.25 0.14 -0.29 -0.55 8.34 7.38 3ablC1 PHE 235 HA -0.52 0.09 0.57 -0.75 4.62 4.00 3ablC1 PHE 235 HB2 -1.08 -0.00 0.03 -0.04 3.15 2.06 3ablC1 PHE 235 HB3 -0.69 0.14 0.06 -0.04 3.06 2.54 3ablC1 PHE 235 HD2 -0.38 0.01 -0.16 -0.04 7.28 6.71 3ablC1 PHE 235 HE2 -0.30 -0.00 -0.05 -0.04 7.38 6.99 3ablC1 PHE 235 HZ -0.13 0.12 -0.02 -0.04 7.32 7.24 3ablC1 GLU 236 H -0.31 0.38 -0.04 -0.55 8.60 8.08 3ablC1 GLU 236 HA -0.72 0.07 0.58 -0.75 4.29 3.47 3ablC1 GLU 236 HB2 -0.60 0.02 0.13 -0.04 2.09 1.60 3ablC1 GLU 236 HB3 -1.07 -0.01 -0.08 -0.04 1.99 0.79 3ablC1 GLU 236 HG2 -0.28 0.01 0.01 -0.04 2.34 2.05 3ablC1 GLU 236 HG3 0.12 0.06 -0.01 -0.04 2.34 2.47 3ablC1 ALA 237 H -1.32 0.70 -0.00 -0.55 8.40 7.23 3ablC1 ALA 237 HA -0.76 0.01 0.52 -0.75 4.34 3.36 3ablC1 ALA 237 HB3 -0.64 0.02 0.09 -0.04 1.41 0.84 3ablC1 ALA 238 H -0.97 0.44 -0.30 -0.55 8.40 7.01 3ablC1 ALA 238 HA -0.58 0.02 0.39 -0.75 4.34 3.41 3ablC1 ALA 238 HB3 -1.48 0.03 -0.01 -0.04 1.41 -0.09 3ablC1 ALA 239 H -0.80 0.48 -0.20 -0.55 8.40 7.34 3ablC1 ALA 239 HA -0.33 0.01 0.49 -0.75 4.34 3.75 3ablC1 ALA 239 HB3 -0.54 0.04 0.13 -0.04 1.41 0.99 3ablC1 TRP 240 H -0.20 0.66 -0.05 -0.55 7.97 7.83 3ablC1 TRP 240 HA 0.18 0.02 0.39 -0.75 4.62 4.45 3ablC1 TRP 240 HB2 0.10 0.06 0.14 -0.04 3.23 3.49 3ablC1 TRP 240 HB3 0.13 -0.04 -0.02 -0.04 3.23 3.26 3ablC1 TRP 240 HD1 0.09 -0.05 -0.08 -0.04 7.22 7.13 3ablC1 TRP 240 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.15 3ablC1 TRP 240 HE3 0.16 0.00 -0.07 -0.04 7.59 7.65 3ablC1 TRP 240 HZ2 0.11 -0.00 -0.04 -0.04 7.44 7.47 3ablC1 TRP 240 HZ3 0.28 0.07 0.07 -0.04 7.13 7.51 3ablC1 TRP 240 HH2 0.16 -0.03 -0.01 -0.04 7.19 7.26 3ablC1 TYR 241 H 0.41 0.70 -0.01 -0.55 8.29 8.84 3ablC1 TYR 241 HA 0.37 -0.02 0.58 -0.75 4.56 4.74 3ablC1 TYR 241 HB2 0.29 0.12 0.18 -0.04 3.06 3.61 3ablC1 TYR 241 HB3 0.26 0.14 0.14 -0.04 2.98 3.47 3ablC1 TYR 241 HD2 0.36 0.01 -0.02 -0.04 7.15 7.46 3ablC1 TYR 241 HE2 0.40 0.05 0.01 -0.04 6.85 7.26 3ablC1 TRP 242 H 0.33 0.50 -0.39 -0.55 7.97 7.86 3ablC1 TRP 242 HA 0.00 -0.01 0.32 -0.75 4.62 4.17 3ablC1 TRP 242 HB2 -0.13 0.16 0.14 -0.04 3.23 3.36 3ablC1 TRP 242 HB3 -0.28 0.08 0.17 -0.04 3.23 3.16 3ablC1 TRP 242 HD1 -0.23 0.02 -0.16 -0.04 7.22 6.81 3ablC1 TRP 242 HE1 -0.08 -0.05 -0.15 -0.04 10.20 9.88 3ablC1 TRP 242 HE3 0.04 -0.01 -0.09 -0.04 7.59 7.48 3ablC1 TRP 242 HZ2 -0.10 0.01 -0.03 -0.04 7.44 7.28 3ablC1 TRP 242 HZ3 -0.01 0.05 0.00 -0.04 7.13 7.13 3ablC1 TRP 242 HH2 -0.10 -0.01 0.04 -0.04 7.19 7.08 3ablC1 HIS 243 H 0.14 0.56 -0.04 -0.55 8.41 8.52 3ablC1 HIS 243 HA -0.02 0.00 0.43 -0.75 4.63 4.29 3ablC1 HIS 243 HB2 0.17 0.12 0.20 -0.04 3.26 3.70 3ablC1 HIS 243 HB3 0.08 -0.05 0.08 -0.04 3.20 3.27 3ablC1 HIS 243 HD2 0.25 -0.04 -0.14 -0.04 6.97 7.00 3ablC1 HIS 243 HE1 0.16 0.09 0.07 -0.04 7.75 8.02 3ablC1 PHE 244 H 0.26 0.49 -0.33 -0.55 8.34 8.21 3ablC1 PHE 244 HA -0.04 -0.02 0.33 -0.75 4.62 4.14 3ablC1 PHE 244 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.14 3ablC1 PHE 244 HB3 -0.12 0.20 0.26 -0.04 3.06 3.35 3ablC1 PHE 244 HD2 -0.43 0.03 0.01 -0.04 7.28 6.85 3ablC1 PHE 244 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 3ablC1 PHE 244 HZ 0.07 0.04 -0.13 -0.04 7.32 7.26 3ablC1 VAL 245 H -0.26 0.70 0.02 -0.55 8.24 8.15 3ablC1 VAL 245 HA -0.69 -0.02 0.54 -0.75 4.13 3.20 3ablC1 VAL 245 HB -0.61 0.14 0.16 -0.04 2.12 1.77 3ablC1 VAL 245 HG13 -0.81 -0.02 -0.13 -0.04 0.97 -0.03 3ablC1 VAL 245 HG23 -0.21 0.02 -0.03 -0.04 0.95 0.69 3ablC1 ASP 246 H -0.38 0.53 -0.26 -0.55 8.40 7.74 3ablC1 ASP 246 HA -0.21 -0.00 0.46 -0.75 4.63 4.12 3ablC1 ASP 246 HB2 -0.32 0.06 0.09 -0.04 2.71 2.50 3ablC1 ASP 246 HB3 -0.06 0.14 0.16 -0.04 2.70 2.90 3ablC1 VAL 247 H -0.09 0.72 0.04 -0.55 8.24 8.36 3ablC1 VAL 247 HA 0.04 0.00 0.52 -0.75 4.13 3.93 3ablC1 VAL 247 HB 0.00 0.08 0.15 -0.04 2.12 2.31 3ablC1 VAL 247 HG13 0.19 -0.02 -0.13 -0.04 0.97 0.97 3ablC1 VAL 247 HG23 0.05 0.04 0.04 -0.04 0.95 1.04 3ablC1 VAL 248 H -0.32 0.77 0.03 -0.55 8.24 8.16 3ablC1 VAL 248 HA -0.14 0.01 0.67 -0.75 4.13 3.91 3ablC1 VAL 248 HB -0.53 0.09 0.11 -0.04 2.12 1.75 3ablC1 VAL 248 HG13 -0.77 -0.02 -0.09 -0.04 0.97 0.05 3ablC1 VAL 248 HG23 -0.85 0.04 0.05 -0.04 0.95 0.15 3ablC1 TRP 249 H -0.01 0.51 -0.27 -0.55 7.97 7.66 3ablC1 TRP 249 HA -0.53 -0.01 0.48 -0.75 4.62 3.81 3ablC1 TRP 249 HB2 -0.40 0.04 0.13 -0.04 3.23 2.95 3ablC1 TRP 249 HB3 -0.23 0.18 0.20 -0.04 3.23 3.35 3ablC1 TRP 249 HD1 -0.14 0.02 -0.10 -0.04 7.22 6.96 3ablC1 TRP 249 HE1 -0.29 0.03 -0.07 -0.04 10.20 9.83 3ablC1 TRP 249 HE3 -0.50 0.01 0.04 -0.04 7.59 7.10 3ablC1 TRP 249 HZ2 -0.24 0.11 0.06 -0.04 7.44 7.33 3ablC1 TRP 249 HZ3 0.23 0.02 -0.00 -0.04 7.13 7.33 3ablC1 TRP 249 HH2 -0.34 0.00 -0.02 -0.04 7.19 6.79 3ablC1 LEU 250 H 0.03 0.49 -0.12 -0.55 8.37 8.23 3ablC1 LEU 250 HA -0.19 -0.02 0.38 -0.75 4.35 3.76 3ablC1 LEU 250 HB2 -0.06 0.14 0.19 -0.04 1.64 1.86 3ablC1 LEU 250 HB3 -0.11 -0.06 0.06 -0.04 1.64 1.49 3ablC1 LEU 250 HG 0.06 0.26 0.15 -0.04 1.64 2.07 3ablC1 LEU 250 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3ablC1 LEU 250 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3ablC1 PHE 251 H 0.15 0.57 -0.13 -0.55 8.34 8.38 3ablC1 PHE 251 HA -0.07 0.02 0.65 -0.75 4.62 4.46 3ablC1 PHE 251 HB2 -0.19 0.14 0.19 -0.04 3.15 3.25 3ablC1 PHE 251 HB3 -0.46 -0.04 -0.06 -0.04 3.06 2.45 3ablC1 PHE 251 HD2 -0.26 0.17 0.01 -0.04 7.28 7.16 3ablC1 PHE 251 HE2 -0.16 -0.02 -0.03 -0.04 7.38 7.13 3ablC1 PHE 251 HZ -0.14 -0.01 -0.03 -0.04 7.32 7.10 3ablC1 LEU 252 H 0.05 0.66 -0.03 -0.55 8.37 8.50 3ablC1 LEU 252 HA 0.00 -0.00 0.68 -0.75 4.35 4.28 3ablC1 LEU 252 HB2 -0.53 0.11 0.20 -0.04 1.64 1.37 3ablC1 LEU 252 HB3 -0.26 -0.07 0.02 -0.04 1.64 1.29 3ablC1 LEU 252 HG 0.12 0.11 0.06 -0.04 1.64 1.88 3ablC1 LEU 252 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 3ablC1 LEU 252 HD23 -0.37 -0.02 -0.06 -0.04 0.89 0.40 3ablC1 TYR 253 H -0.49 0.77 -0.09 -0.55 8.29 7.92 3ablC1 TYR 253 HA -0.35 -0.03 0.26 -0.75 4.56 3.69 3ablC1 TYR 253 HB2 -1.20 0.03 0.07 -0.04 3.06 1.92 3ablC1 TYR 253 HB3 -0.37 0.08 0.16 -0.04 2.98 2.81 3ablC1 TYR 253 HD2 -0.18 -0.01 -0.06 -0.04 7.15 6.86 3ablC1 TYR 253 HE2 -0.12 -0.03 -0.16 -0.04 6.85 6.49 3ablC1 VAL 254 H 0.01 0.47 -0.17 -0.55 8.24 8.00 3ablC1 VAL 254 HA 0.24 0.01 0.36 -0.75 4.13 3.98 3ablC1 VAL 254 HB -0.08 0.09 0.20 -0.04 2.12 2.29 3ablC1 VAL 254 HG13 -0.14 -0.01 -0.11 -0.04 0.97 0.67 3ablC1 VAL 254 HG23 0.18 -0.00 0.06 -0.04 0.95 1.15 3ablC1 SER 255 H 0.08 0.52 -0.14 -0.55 8.46 8.36 3ablC1 SER 255 HA 0.18 0.07 0.55 -0.75 4.49 4.54 3ablC1 SER 255 HB2 0.07 -0.02 0.16 -0.04 3.95 4.12 3ablC1 SER 255 HB3 -0.04 -0.03 -0.05 -0.04 3.93 3.77 3ablC1 ILE 256 H -0.22 0.47 0.10 -0.55 8.25 8.05 3ablC1 ILE 256 HA -0.58 0.12 0.50 -0.75 4.18 3.47 3ablC1 ILE 256 HB -0.50 0.04 0.14 -0.04 1.89 1.53 3ablC1 ILE 256 HG12 -2.15 0.03 -0.07 -0.04 1.49 -0.74 3ablC1 ILE 256 HG13 -0.81 -0.04 0.05 -0.04 1.21 0.37 3ablC1 ILE 256 HG23 -0.47 0.00 -0.10 -0.04 0.93 0.32 3ablC1 ILE 256 HD13 -0.60 -0.01 -0.04 -0.04 0.88 0.18 3ablC1 TYR 257 H 0.09 0.31 0.00 -0.55 8.29 8.14 3ablC1 TYR 257 HA 0.14 0.09 0.22 -0.75 4.56 4.26 3ablC1 TYR 257 HB2 -0.28 0.17 0.19 -0.04 3.06 3.09 3ablC1 TYR 257 HB3 -0.02 -0.07 -0.06 -0.04 2.98 2.80 3ablC1 TYR 257 HD2 -0.01 0.06 -0.15 -0.04 7.15 7.02 3ablC1 TYR 257 HE2 0.14 -0.02 -0.07 -0.04 6.85 6.85 3ablC1 TRP 258 H 0.16 0.42 -0.11 -0.55 7.97 7.90 3ablC1 TRP 258 HA -0.03 0.09 0.63 -0.75 4.62 4.55 3ablC1 TRP 258 HB2 -0.47 -0.04 0.02 -0.04 3.23 2.70 3ablC1 TRP 258 HB3 -0.11 0.09 0.26 -0.04 3.23 3.44 3ablC1 TRP 258 HD1 0.02 0.03 -0.05 -0.04 7.22 7.18 3ablC1 TRP 258 HE1 0.04 -0.01 -0.04 -0.04 10.20 10.15 3ablC1 TRP 258 HE3 -0.04 -0.01 -0.02 -0.04 7.59 7.47 3ablC1 TRP 258 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.41 3ablC1 TRP 258 HZ3 0.06 -0.03 -0.02 -0.04 7.13 7.11 3ablC1 TRP 258 HH2 0.05 -0.03 -0.02 -0.04 7.19 7.15 3ablC1 TRP 259 H 0.27 0.62 0.16 -0.55 7.97 8.47 3ablC1 TRP 259 HA -0.12 -0.01 0.35 -0.75 4.62 4.08 3ablC1 TRP 259 HB2 -0.22 -0.08 0.16 -0.04 3.23 3.06 3ablC1 TRP 259 HB3 0.02 0.17 0.24 -0.04 3.23 3.62 3ablC1 TRP 259 HD1 -0.12 -0.05 0.04 -0.04 7.22 7.04 3ablC1 TRP 259 HE1 -0.02 -0.04 0.00 -0.04 10.20 10.10 3ablC1 TRP 259 HE3 0.19 0.28 -0.18 -0.04 7.59 7.83 3ablC1 TRP 259 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.33 3ablC1 TRP 259 HZ3 -0.73 -0.02 -0.11 -0.04 7.13 6.22 3ablC1 TRP 259 HH2 -0.26 -0.02 -0.18 -0.04 7.19 6.69 3ablC1 GLY 260 H 0.37 0.11 -0.61 -0.55 8.43 7.75 3ablC1 GLY 260 HA2 0.05 0.07 0.48 -0.51 4.01 4.10 3ablC1 GLY 260 HA3 0.66 -0.00 0.31 -0.51 4.01 4.46 3ablC1 SER 261 H 0.15 0.36 -0.68 -0.55 8.46 7.74 3ablC1 SER 261 HA 0.11 0.14 0.67 -0.75 4.49 4.65 3ablC1 SER 261 HB2 0.10 -0.07 0.11 -0.04 3.95 4.04 3ablC1 SER 261 HB3 0.18 0.28 0.06 -0.04 3.93 4.40