============================================================================= 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 12 1.000 8.486 27.873 4.418 -99.200 -91.000 HIS 17 0.900 10.477 45.900 10.237 -99.200 -91.000 PHE 30 1.000 24.890 60.025 5.809 -99.200 -91.000 TYR 35 0.840 29.818 60.496 6.999 -99.200 -91.000 PHE 47 1.000 30.235 60.304 31.823 -99.200 -91.000 PHE 48 1.000 29.789 56.507 28.655 -99.200 -91.000 PHE 50 1.000 19.106 62.433 29.508 -99.200 -91.000 HIS 58 0.900 17.213 68.712 39.567 -99.200 -91.000 HIS 59 0.900 19.510 72.656 30.630 -99.200 -91.000 TRP 65 1.040 16.335 63.872 24.305 -99.200 -91.000 TRP6 65 1.020 17.449 65.896 24.811 -99.200 -91.000 PHE 68 1.000 9.735 53.811 28.153 -99.200 -91.000 TRP 69 1.040 14.606 57.900 34.446 -99.200 -91.000 TRP6 69 1.020 16.885 58.525 34.334 -99.200 -91.000 PHE 75 1.000 22.352 45.098 31.918 -99.200 -91.000 HIS 94 0.900 20.262 61.654 22.909 -99.200 -91.000 TYR 102 0.840 34.504 55.834 16.562 -99.200 -91.000 HIS 106 0.900 37.527 53.848 17.781 -99.200 -91.000 PHE 110 1.000 36.070 60.045 14.990 -99.200 -91.000 PHE 119 1.000 14.286 51.110 23.527 -99.200 -91.000 PHE 121 1.000 5.626 56.826 29.800 -99.200 -91.000 HIS 128 0.900 3.044 61.535 17.985 -99.200 -91.000 PHE 132 1.000 11.680 57.166 18.450 -99.200 -91.000 HIS 133 0.900 14.340 50.967 14.652 -99.200 -91.000 HIS 148 0.900 34.606 71.021 5.739 -99.200 -91.000 TYR 154 0.840 23.860 69.597 -2.933 -99.200 -91.000 PHE 161 1.000 13.563 62.608 -0.411 -99.200 -91.000 PHE 169 1.000 21.817 72.439 6.905 -99.200 -91.000 TYR 173 0.840 19.258 74.615 23.697 -99.200 -91.000 PHE 174 1.000 18.876 69.467 18.534 -99.200 -91.000 PHE 176 1.000 22.845 66.845 21.551 -99.200 -91.000 PHE 183 1.000 19.149 67.331 8.491 -99.200 -91.000 TRP 186 1.040 12.008 71.263 -3.777 -99.200 -91.000 TRP6 186 1.020 9.950 72.060 -2.965 -99.200 -91.000 TRP 187 1.040 9.425 63.985 -2.034 -99.200 -91.000 TRP6 187 1.020 7.279 63.537 -1.129 -99.200 -91.000 TRP 193 1.040 11.324 73.930 1.343 -99.200 -91.000 TRP6 193 1.020 13.582 73.348 0.959 -99.200 -91.000 HIS 203 0.900 28.700 73.583 24.082 -99.200 -91.000 PHE 207 1.000 35.030 67.880 19.959 -99.200 -91.000 TYR 213 0.840 34.872 57.911 30.733 -99.200 -91.000 TYR 223 0.840 38.342 63.373 20.598 -99.200 -91.000 PHE 229 1.000 29.999 67.288 9.572 -99.200 -91.000 PHE 231 1.000 24.541 63.219 9.681 -99.200 -91.000 TYR 243 0.840 10.749 51.590 1.868 -99.200 -91.000 TYR 250 0.840 -0.120 49.667 9.213 -99.200 -91.000 PHE 251 1.000 7.586 51.606 9.879 -99.200 -91.000 PHE 252 1.000 9.638 47.882 16.948 -99.200 -91.000 PHE 258 1.000 3.990 47.031 7.344 -99.200 -91.000 PHE 262 1.000 6.966 47.276 3.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pysA1 ARG 85 HA -0.00 -0.07 0.19 -0.75 4.34 3.70 1pysA1 ARG 85 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 1pysA1 ARG 85 HB3 -0.00 -0.02 -0.05 -0.04 1.80 1.68 1pysA1 ARG 85 HG2 -0.00 0.07 -0.22 -0.04 1.67 1.48 1pysA1 ARG 85 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1pysA1 ARG 85 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1pysA1 ARG 85 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1pysA1 VAL 86 H -0.00 0.12 0.09 -0.55 8.24 7.90 1pysA1 VAL 86 HA -0.00 0.18 0.81 -0.75 4.13 4.36 1pysA1 VAL 86 HB -0.00 -0.04 0.08 -0.04 2.12 2.12 1pysA1 VAL 86 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1pysA1 VAL 86 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 1pysA1 ASP 87 H -0.01 0.23 0.10 -0.55 8.40 8.18 1pysA1 ASP 87 HA -0.01 0.11 0.74 -0.75 4.63 4.72 1pysA1 ASP 87 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 1pysA1 ASP 87 HB3 -0.01 0.03 0.19 -0.04 2.70 2.87 1pysA1 VAL 88 H -0.01 0.29 0.20 -0.55 8.24 8.17 1pysA1 VAL 88 HA -0.01 0.11 0.24 -0.75 4.13 3.72 1pysA1 VAL 88 HB -0.01 0.04 0.06 -0.04 2.12 2.17 1pysA1 VAL 88 HG13 -0.01 0.03 0.04 -0.04 0.97 1.00 1pysA1 VAL 88 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1pysA1 SER 89 H -0.01 -0.01 -0.32 -0.55 8.46 7.57 1pysA1 SER 89 HA -0.01 0.15 0.49 -0.75 4.49 4.36 1pysA1 SER 89 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1pysA1 SER 89 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.88 1pysA1 LEU 90 H -0.01 0.31 -0.45 -0.55 8.37 7.68 1pysA1 LEU 90 HA -0.01 0.03 0.48 -0.75 4.35 4.09 1pysA1 LEU 90 HB2 -0.01 0.26 0.17 -0.04 1.64 2.02 1pysA1 LEU 90 HB3 -0.01 0.06 -0.08 -0.04 1.64 1.57 1pysA1 LEU 90 HG -0.01 0.03 0.04 -0.04 1.64 1.66 1pysA1 LEU 90 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1pysA1 LEU 90 HD23 -0.01 -0.04 0.06 -0.04 0.89 0.86 1pysA1 PRO 91 HA -0.02 0.01 0.45 -0.51 4.44 4.38 1pysA1 PRO 91 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 1pysA1 PRO 91 HB3 -0.03 0.02 0.09 -0.04 2.02 2.07 1pysA1 PRO 91 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 1pysA1 PRO 91 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 1pysA1 PRO 91 HD2 -0.02 0.04 0.20 -0.04 3.68 3.87 1pysA1 PRO 91 HD3 -0.01 0.12 0.26 -0.04 3.65 3.98 1pysA1 GLY 92 H -0.02 0.06 0.14 -0.55 8.43 8.06 1pysA1 GLY 92 HA2 -0.02 0.12 0.57 -0.51 4.01 4.18 1pysA1 GLY 92 HA3 -0.02 0.00 0.35 -0.51 4.01 3.84 1pysA1 ALA 93 H -0.02 0.07 0.13 -0.55 8.40 8.03 1pysA1 ALA 93 HA -0.03 0.03 0.37 -0.75 4.34 3.95 1pysA1 ALA 93 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1pysA1 SER 94 H -0.06 0.08 0.11 -0.55 8.46 8.05 1pysA1 SER 94 HA -0.08 0.21 0.72 -0.75 4.49 4.58 1pysA1 SER 94 HB2 -0.18 0.01 0.11 -0.04 3.95 3.84 1pysA1 SER 94 HB3 -0.09 0.06 0.06 -0.04 3.93 3.92 1pysA1 LEU 95 H -0.06 0.36 0.07 -0.55 8.37 8.20 1pysA1 LEU 95 HA -0.05 0.01 0.50 -0.75 4.35 4.06 1pysA1 LEU 95 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 1pysA1 LEU 95 HB3 0.04 0.07 0.06 -0.04 1.64 1.77 1pysA1 LEU 95 HG 0.02 0.00 0.01 -0.04 1.64 1.63 1pysA1 LEU 95 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1pysA1 LEU 95 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.84 1pysA1 PHE 96 H 0.23 0.05 0.16 -0.55 8.34 8.23 1pysA1 PHE 96 HA -0.01 0.14 0.53 -0.75 4.62 4.53 1pysA1 PHE 96 HB2 -0.00 -0.04 0.02 -0.04 3.15 3.09 1pysA1 PHE 96 HB3 -0.00 0.02 -0.09 -0.04 3.06 2.94 1pysA1 PHE 96 HD2 -0.00 -0.01 0.04 -0.04 7.28 7.27 1pysA1 PHE 96 HE2 0.00 -0.01 0.01 -0.04 7.38 7.33 1pysA1 PHE 96 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27 1pysA1 SER 97 H 0.17 0.22 0.14 -0.55 8.46 8.44 1pysA1 SER 97 HA 0.06 0.10 0.84 -0.75 4.49 4.73 1pysA1 SER 97 HB2 0.02 0.06 0.02 -0.04 3.95 4.01 1pysA1 SER 97 HB3 0.02 0.03 -0.10 -0.04 3.93 3.85 1pysA1 GLY 98 H 0.03 0.10 0.07 -0.55 8.43 8.08 1pysA1 GLY 98 HA2 0.03 0.10 0.52 -0.51 4.01 4.15 1pysA1 GLY 98 HA3 0.01 -0.01 0.36 -0.51 4.01 3.85 1pysA1 GLY 99 H 0.00 0.25 0.19 -0.55 8.43 8.32 1pysA1 GLY 99 HA2 -0.01 0.17 0.40 -0.51 4.01 4.07 1pysA1 GLY 99 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 1pysA1 LEU 100 H -0.02 0.39 0.11 -0.55 8.37 8.30 1pysA1 LEU 100 HA -0.00 0.10 0.91 -0.75 4.35 4.61 1pysA1 LEU 100 HB2 -0.03 0.16 0.06 -0.04 1.64 1.79 1pysA1 LEU 100 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 1pysA1 LEU 100 HG -0.01 0.02 -0.19 -0.04 1.64 1.42 1pysA1 LEU 100 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.82 1pysA1 LEU 100 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1pysA1 HIS 101 H 0.05 0.09 0.13 -0.55 8.41 8.14 1pysA1 HIS 101 HA -0.13 0.19 0.50 -0.75 4.63 4.44 1pysA1 HIS 101 HB2 -0.07 0.09 0.13 -0.04 3.26 3.37 1pysA1 HIS 101 HB3 -0.12 -0.16 0.11 -0.04 3.20 2.99 1pysA1 HIS 101 HD2 -0.01 0.02 0.04 -0.04 6.97 6.98 1pysA1 HIS 101 HE1 0.03 -0.07 0.04 -0.04 7.75 7.70 1pysA1 PRO 102 HA -0.59 0.18 0.36 -0.51 4.44 3.88 1pysA1 PRO 102 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.19 1pysA1 PRO 102 HB3 -0.61 0.13 0.06 -0.04 2.02 1.56 1pysA1 PRO 102 HG2 -0.79 0.02 0.02 -0.04 2.03 1.25 1pysA1 PRO 102 HG3 -2.72 0.16 0.08 -0.04 2.03 -0.49 1pysA1 PRO 102 HD2 -1.58 0.05 0.18 -0.04 3.68 2.29 1pysA1 PRO 102 HD3 -0.82 0.21 0.24 -0.04 3.65 3.24 1pysA1 ILE 103 H 0.12 0.14 -0.26 -0.55 8.25 7.69 1pysA1 ILE 103 HA -0.17 0.07 0.37 -0.75 4.18 3.70 1pysA1 ILE 103 HB -0.23 0.03 -0.03 -0.04 1.89 1.62 1pysA1 ILE 103 HG12 -0.08 -0.02 0.02 -0.04 1.49 1.38 1pysA1 ILE 103 HG13 -0.40 0.05 -0.01 -0.04 1.21 0.80 1pysA1 ILE 103 HG23 -0.67 -0.00 -0.10 -0.04 0.93 0.12 1pysA1 ILE 103 HD13 -0.88 0.00 -0.06 -0.04 0.88 -0.10 1pysA1 THR 104 H 0.00 0.25 -0.22 -0.55 8.28 7.76 1pysA1 THR 104 HA -0.07 0.05 0.48 -0.75 4.39 4.10 1pysA1 THR 104 HB -0.02 0.10 0.07 -0.04 4.32 4.42 1pysA1 THR 104 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1pysA1 LEU 105 H -0.06 0.45 -0.23 -0.55 8.37 7.98 1pysA1 LEU 105 HA -0.00 0.07 0.39 -0.75 4.35 4.05 1pysA1 LEU 105 HB2 -0.11 0.10 0.17 -0.04 1.64 1.76 1pysA1 LEU 105 HB3 0.06 0.01 -0.00 -0.04 1.64 1.67 1pysA1 LEU 105 HG -0.06 0.16 0.09 -0.04 1.64 1.80 1pysA1 LEU 105 HD13 -0.02 -0.04 0.00 -0.04 0.93 0.83 1pysA1 LEU 105 HD23 -0.16 0.02 -0.15 -0.04 0.89 0.56 1pysA1 MET 106 H 0.05 0.57 -0.06 -0.55 8.47 8.48 1pysA1 MET 106 HA 0.06 0.09 0.29 -0.75 4.52 4.20 1pysA1 MET 106 HB2 0.15 0.08 0.10 -0.04 2.15 2.44 1pysA1 MET 106 HB3 -0.03 -0.01 0.05 -0.04 2.03 2.00 1pysA1 MET 106 HG2 -0.07 -0.07 -0.00 -0.04 2.63 2.45 1pysA1 MET 106 HG3 -0.05 -0.02 -0.16 -0.04 2.56 2.30 1pysA1 MET 106 HE3 -0.12 -0.01 -0.05 -0.04 2.10 1.88 1pysA1 GLU 107 H -0.04 0.55 -0.28 -0.55 8.60 8.29 1pysA1 GLU 107 HA -0.01 -0.00 0.42 -0.75 4.29 3.94 1pysA1 GLU 107 HB2 -0.08 0.00 0.09 -0.04 2.09 2.06 1pysA1 GLU 107 HB3 -0.05 0.07 0.13 -0.04 1.99 2.10 1pysA1 GLU 107 HG2 -0.01 0.02 -0.25 -0.04 2.34 2.05 1pysA1 GLU 107 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1pysA1 ARG 108 H -0.01 0.59 -0.24 -0.55 8.46 8.25 1pysA1 ARG 108 HA 0.00 -0.02 0.43 -0.75 4.34 3.99 1pysA1 ARG 108 HB2 -0.01 0.14 0.17 -0.04 1.90 2.16 1pysA1 ARG 108 HB3 0.00 0.15 0.17 -0.04 1.80 2.08 1pysA1 ARG 108 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 1pysA1 ARG 108 HG3 0.00 -0.05 0.06 -0.04 1.67 1.63 1pysA1 ARG 108 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1pysA1 ARG 108 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1pysA1 GLU 109 H 0.00 0.51 -0.21 -0.55 8.60 8.36 1pysA1 GLU 109 HA -0.02 0.02 0.29 -0.75 4.29 3.82 1pysA1 GLU 109 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1pysA1 GLU 109 HB3 -0.03 0.10 0.10 -0.04 1.99 2.11 1pysA1 GLU 109 HG2 -0.10 -0.01 -0.18 -0.04 2.34 2.01 1pysA1 GLU 109 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.24 1pysA1 LEU 110 H -0.00 0.41 -0.34 -0.55 8.37 7.89 1pysA1 LEU 110 HA -0.03 0.10 0.57 -0.75 4.35 4.24 1pysA1 LEU 110 HB2 0.06 0.09 0.07 -0.04 1.64 1.83 1pysA1 LEU 110 HB3 0.19 -0.07 -0.08 -0.04 1.64 1.64 1pysA1 LEU 110 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 1pysA1 LEU 110 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.81 1pysA1 LEU 110 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1pysA1 VAL 111 H 0.04 0.51 -0.12 -0.55 8.24 8.12 1pysA1 VAL 111 HA 0.15 0.03 0.48 -0.75 4.13 4.03 1pysA1 VAL 111 HB 0.03 0.10 0.16 -0.04 2.12 2.37 1pysA1 VAL 111 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.85 1pysA1 VAL 111 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 1pysA1 GLU 112 H 0.02 0.62 -0.08 -0.55 8.60 8.61 1pysA1 GLU 112 HA 0.03 0.03 0.37 -0.75 4.29 3.96 1pysA1 GLU 112 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 1pysA1 GLU 112 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.95 1pysA1 GLU 112 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1pysA1 GLU 112 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.29 1pysA1 ILE 113 H -0.05 0.27 -0.48 -0.55 8.25 7.43 1pysA1 ILE 113 HA -0.14 0.04 0.20 -0.75 4.18 3.53 1pysA1 ILE 113 HB -0.33 0.11 0.11 -0.04 1.89 1.74 1pysA1 ILE 113 HG12 -0.17 -0.04 0.00 -0.04 1.49 1.25 1pysA1 ILE 113 HG13 -0.13 0.36 0.17 -0.04 1.21 1.57 1pysA1 ILE 113 HG23 -0.50 -0.02 -0.17 -0.04 0.93 0.20 1pysA1 ILE 113 HD13 -0.21 -0.03 -0.07 -0.04 0.88 0.53 1pysA1 PHE 114 H -0.00 0.40 -0.30 -0.55 8.34 7.89 1pysA1 PHE 114 HA -0.13 0.05 0.42 -0.75 4.62 4.21 1pysA1 PHE 114 HB2 -0.08 0.10 0.04 -0.04 3.15 3.17 1pysA1 PHE 114 HB3 -0.34 -0.07 -0.10 -0.04 3.06 2.51 1pysA1 PHE 114 HD2 -0.54 0.13 -0.07 -0.04 7.28 6.76 1pysA1 PHE 114 HE2 -0.18 -0.04 -0.15 -0.04 7.38 6.97 1pysA1 PHE 114 HZ -0.43 -0.05 -0.15 -0.04 7.32 6.64 1pysA1 ARG 115 H 0.11 0.60 -0.19 -0.55 8.46 8.43 1pysA1 ARG 115 HA 0.16 0.20 0.43 -0.75 4.34 4.38 1pysA1 ARG 115 HB2 0.06 0.07 0.17 -0.04 1.90 2.16 1pysA1 ARG 115 HB3 0.05 -0.04 -0.04 -0.04 1.80 1.73 1pysA1 ARG 115 HG2 0.07 0.04 0.08 -0.04 1.67 1.83 1pysA1 ARG 115 HG3 0.07 0.00 0.04 -0.04 1.67 1.74 1pysA1 ARG 115 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 1pysA1 ARG 115 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 1pysA1 ALA 116 H 0.03 0.52 -0.35 -0.55 8.40 8.06 1pysA1 ALA 116 HA 0.04 0.01 0.42 -0.75 4.34 4.05 1pysA1 ALA 116 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1pysA1 LEU 117 H 0.13 0.30 -0.60 -0.55 8.37 7.66 1pysA1 LEU 117 HA 0.14 0.11 0.70 -0.75 4.35 4.54 1pysA1 LEU 117 HB2 0.34 0.07 0.09 -0.04 1.64 2.09 1pysA1 LEU 117 HB3 0.40 -0.08 0.14 -0.04 1.64 2.06 1pysA1 LEU 117 HG 0.00 0.06 -0.11 -0.04 1.64 1.55 1pysA1 LEU 117 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.62 1pysA1 LEU 117 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 1pysA1 GLY 118 H 0.16 0.45 -0.48 -0.55 8.43 8.01 1pysA1 GLY 118 HA2 0.09 0.03 0.27 -0.51 4.01 3.89 1pysA1 GLY 118 HA3 0.07 0.03 0.50 -0.51 4.01 4.10 1pysA1 TYR 119 H 0.44 0.41 -0.14 -0.55 8.29 8.44 1pysA1 TYR 119 HA 0.04 0.21 0.58 -0.75 4.56 4.64 1pysA1 TYR 119 HB2 0.20 -0.04 -0.31 -0.04 3.06 2.86 1pysA1 TYR 119 HB3 0.04 -0.04 -0.40 -0.04 2.98 2.53 1pysA1 TYR 119 HD2 0.08 0.07 -0.40 -0.04 7.15 6.85 1pysA1 TYR 119 HE2 0.21 -0.02 -0.11 -0.04 6.85 6.89 1pysA1 GLN 120 H 0.01 0.49 0.31 -0.55 8.47 8.73 1pysA1 GLN 120 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1pysA1 GLN 120 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1pysA1 GLN 120 HA 0.04 0.14 0.86 -0.75 4.36 4.64 1pysA1 GLN 120 HB2 -0.07 0.04 0.18 -0.04 2.15 2.27 1pysA1 GLN 120 HB3 -0.04 0.02 0.00 -0.04 2.02 1.97 1pysA1 GLN 120 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1pysA1 GLN 120 HG3 0.02 0.05 -0.15 -0.04 2.39 2.27 1pysA1 ALA 121 H 0.00 0.13 0.18 -0.55 8.40 8.17 1pysA1 ALA 121 HA -0.05 0.48 0.97 -0.75 4.34 4.99 1pysA1 ALA 121 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.42 1pysA1 VAL 122 H -0.10 0.61 0.44 -0.55 8.24 8.64 1pysA1 VAL 122 HA -0.05 0.13 0.88 -0.75 4.13 4.34 1pysA1 VAL 122 HB -0.04 0.06 0.02 -0.04 2.12 2.12 1pysA1 VAL 122 HG13 -0.08 -0.00 -0.16 -0.04 0.97 0.68 1pysA1 VAL 122 HG23 -0.23 -0.00 -0.08 -0.04 0.95 0.59 1pysA1 GLU 123 H -0.03 0.13 0.16 -0.55 8.60 8.31 1pysA1 GLU 123 HA -0.05 0.23 0.92 -0.75 4.29 4.63 1pysA1 GLU 123 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1pysA1 GLU 123 HB3 -0.02 0.03 0.11 -0.04 1.99 2.06 1pysA1 GLU 123 HG2 -0.03 0.11 -0.10 -0.04 2.34 2.28 1pysA1 GLU 123 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 1pysA1 GLY 124 H -0.05 0.20 0.20 -0.55 8.43 8.23 1pysA1 GLY 124 HA2 -0.06 0.22 0.85 -0.51 4.01 4.51 1pysA1 GLY 124 HA3 -0.08 0.00 0.29 -0.51 4.01 3.71 1pysA1 PRO 125 HA 0.00 0.04 0.56 -0.51 4.44 4.53 1pysA1 PRO 125 HB2 0.02 0.09 0.03 -0.04 2.28 2.38 1pysA1 PRO 125 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 1pysA1 PRO 125 HG2 -0.05 -0.03 -0.04 -0.04 2.03 1.88 1pysA1 PRO 125 HG3 -0.04 0.08 0.06 -0.04 2.03 2.08 1pysA1 PRO 125 HD2 -0.10 0.05 0.17 -0.04 3.68 3.76 1pysA1 PRO 125 HD3 -0.06 0.19 0.17 -0.04 3.65 3.90 1pysA1 GLU 126 H 0.02 0.11 0.21 -0.55 8.60 8.39 1pysA1 GLU 126 HA 0.04 0.19 0.63 -0.75 4.29 4.40 1pysA1 GLU 126 HB2 0.02 -0.03 0.13 -0.04 2.09 2.18 1pysA1 GLU 126 HB3 0.17 -0.00 0.06 -0.04 1.99 2.18 1pysA1 GLU 126 HG2 0.07 0.08 0.06 -0.04 2.34 2.51 1pysA1 GLU 126 HG3 0.04 0.00 0.12 -0.04 2.34 2.46 1pysA1 VAL 127 H -0.00 0.06 0.03 -0.55 8.24 7.78 1pysA1 VAL 127 HA -0.13 0.19 0.85 -0.75 4.13 4.28 1pysA1 VAL 127 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1pysA1 VAL 127 HG13 -0.14 0.01 -0.17 -0.04 0.97 0.62 1pysA1 VAL 127 HG23 -0.27 -0.00 -0.05 -0.04 0.95 0.59 1pysA1 GLU 128 H -0.07 0.59 0.27 -0.55 8.60 8.84 1pysA1 GLU 128 HA 0.05 0.22 0.90 -0.75 4.29 4.71 1pysA1 GLU 128 HB2 -0.08 0.01 -0.13 -0.04 2.09 1.85 1pysA1 GLU 128 HB3 -0.01 -0.01 -0.16 -0.04 1.99 1.76 1pysA1 GLU 128 HG2 -0.04 0.15 -0.35 -0.04 2.34 2.06 1pysA1 GLU 128 HG3 -0.09 -0.00 -0.13 -0.04 2.34 2.08 1pysA1 SER 129 H 0.16 0.15 0.08 -0.55 8.46 8.30 1pysA1 SER 129 HA 0.13 0.28 0.56 -0.75 4.49 4.69 1pysA1 SER 129 HB2 0.15 0.15 -0.22 -0.04 3.95 3.99 1pysA1 SER 129 HB3 0.24 0.04 -0.02 -0.04 3.93 4.16 1pysA1 GLU 130 H 0.19 0.59 0.17 -0.55 8.60 9.00 1pysA1 GLU 130 HA 0.19 0.09 0.25 -0.75 4.29 4.07 1pysA1 GLU 130 HB2 0.48 0.22 0.18 -0.04 2.09 2.92 1pysA1 GLU 130 HB3 0.24 -0.13 0.16 -0.04 1.99 2.22 1pysA1 GLU 130 HG2 0.27 -0.07 -0.06 -0.04 2.34 2.45 1pysA1 GLU 130 HG3 0.58 0.06 0.04 -0.04 2.34 2.98 1pysA1 PHE 131 H 0.17 0.07 -0.42 -0.55 8.34 7.60 1pysA1 PHE 131 HA -0.05 0.06 0.43 -0.75 4.62 4.30 1pysA1 PHE 131 HB2 -0.13 0.08 0.07 -0.04 3.15 3.12 1pysA1 PHE 131 HB3 -0.37 -0.04 0.03 -0.04 3.06 2.64 1pysA1 PHE 131 HD2 -0.87 -0.04 -0.06 -0.04 7.28 6.27 1pysA1 PHE 131 HE2 -0.47 0.05 -0.09 -0.04 7.38 6.84 1pysA1 PHE 131 HZ 0.07 0.11 -0.07 -0.04 7.32 7.40 1pysA1 PHE 132 H -0.09 0.13 -0.10 -0.55 8.34 7.73 1pysA1 PHE 132 HA -0.51 0.10 0.41 -0.75 4.62 3.87 1pysA1 PHE 132 HB2 -0.10 -0.02 0.06 -0.04 3.15 3.04 1pysA1 PHE 132 HB3 -0.20 0.04 -0.01 -0.04 3.06 2.85 1pysA1 PHE 132 HD2 -0.17 -0.03 -0.03 -0.04 7.28 7.01 1pysA1 PHE 132 HE2 -0.17 0.04 -0.08 -0.04 7.38 7.13 1pysA1 PHE 132 HZ -0.14 0.04 -0.02 -0.04 7.32 7.16 1pysA1 ASN 133 H -0.06 0.32 -0.34 -0.55 8.53 7.91 1pysA1 ASN 133 HD21 -1.64 -0.02 -0.09 -0.04 7.03 5.24 1pysA1 ASN 133 HD22 -2.33 0.08 -0.46 -0.04 7.74 4.99 1pysA1 ASN 133 HA -0.30 0.12 0.51 -0.75 4.76 4.34 1pysA1 ASN 133 HB2 -0.22 -0.03 -0.12 -0.04 2.88 2.47 1pysA1 ASN 133 HB3 -0.33 0.02 -0.14 -0.04 2.79 2.30 1pysA1 PHE 134 H -0.06 0.27 -0.27 -0.55 8.34 7.73 1pysA1 PHE 134 HA -0.23 0.21 0.94 -0.75 4.62 4.79 1pysA1 PHE 134 HB2 -0.02 0.02 0.16 -0.04 3.15 3.27 1pysA1 PHE 134 HB3 -0.05 0.29 0.03 -0.04 3.06 3.30 1pysA1 PHE 134 HD2 -0.15 -0.04 -0.01 -0.04 7.28 7.04 1pysA1 PHE 134 HE2 -0.35 -0.02 -0.05 -0.04 7.38 6.92 1pysA1 PHE 134 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1pysA1 ASP 135 H 0.10 0.37 0.22 -0.55 8.40 8.54 1pysA1 ASP 135 HA 0.03 0.06 0.11 -0.75 4.63 4.07 1pysA1 ASP 135 HB2 0.11 -0.04 0.20 -0.04 2.71 2.93 1pysA1 ASP 135 HB3 0.13 0.02 -0.03 -0.04 2.70 2.78 1pysA1 ALA 136 H -0.46 0.80 0.04 -0.55 8.40 8.22 1pysA1 ALA 136 HA -0.22 0.06 0.42 -0.75 4.34 3.85 1pysA1 ALA 136 HB3 -0.62 0.00 0.00 -0.04 1.41 0.75 1pysA1 LEU 137 H -0.22 0.12 -0.61 -0.55 8.37 7.13 1pysA1 LEU 137 HA -0.14 0.10 0.40 -0.75 4.35 3.96 1pysA1 LEU 137 HB2 -0.30 0.10 -0.09 -0.04 1.64 1.31 1pysA1 LEU 137 HB3 -0.49 -0.07 0.06 -0.04 1.64 1.09 1pysA1 LEU 137 HG -0.33 0.01 -0.20 -0.04 1.64 1.08 1pysA1 LEU 137 HD13 -0.68 0.00 -0.24 -0.04 0.93 -0.02 1pysA1 LEU 137 HD23 -0.38 0.01 -0.17 -0.04 0.89 0.31 1pysA1 ASN 138 H -0.05 0.40 -0.81 -0.55 8.53 7.52 1pysA1 ASN 138 HD21 -0.18 -0.09 0.08 -0.04 7.03 6.79 1pysA1 ASN 138 HD22 -0.34 0.43 0.15 -0.04 7.74 7.93 1pysA1 ASN 138 HA -0.02 0.06 0.17 -0.75 4.76 4.21 1pysA1 ASN 138 HB2 -0.07 -0.08 -0.23 -0.04 2.88 2.46 1pysA1 ASN 138 HB3 -0.04 0.10 -0.25 -0.04 2.79 2.56 1pysA1 ILE 139 H 0.01 0.49 -0.58 -0.55 8.25 7.61 1pysA1 ILE 139 HA -0.08 0.11 0.76 -0.75 4.18 4.21 1pysA1 ILE 139 HB 0.20 -0.08 0.14 -0.04 1.89 2.11 1pysA1 ILE 139 HG12 0.26 -0.08 -0.12 -0.04 1.49 1.50 1pysA1 ILE 139 HG13 0.08 0.38 -0.16 -0.04 1.21 1.47 1pysA1 ILE 139 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 1pysA1 ILE 139 HD13 -0.46 -0.01 -0.01 -0.04 0.88 0.36 1pysA1 PRO 140 HA -0.00 0.05 0.44 -0.51 4.44 4.42 1pysA1 PRO 140 HB2 0.06 0.06 -0.04 -0.04 2.28 2.32 1pysA1 PRO 140 HB3 0.04 0.02 -0.04 -0.04 2.02 1.99 1pysA1 PRO 140 HG2 0.11 0.04 -0.15 -0.04 2.03 1.99 1pysA1 PRO 140 HG3 0.10 0.04 -0.04 -0.04 2.03 2.09 1pysA1 PRO 140 HD2 -0.46 0.03 0.14 -0.04 3.68 3.34 1pysA1 PRO 140 HD3 -0.08 0.29 -0.33 -0.04 3.65 3.48 1pysA1 GLU 141 H -0.01 0.07 0.07 -0.55 8.60 8.19 1pysA1 GLU 141 HA -0.18 0.00 0.31 -0.75 4.29 3.67 1pysA1 GLU 141 HB2 -0.02 0.00 0.10 -0.04 2.09 2.13 1pysA1 GLU 141 HB3 -0.32 0.05 -0.07 -0.04 1.99 1.60 1pysA1 GLU 141 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.23 1pysA1 GLU 141 HG3 -0.07 0.01 0.03 -0.04 2.34 2.27 1pysA1 HIS 142 H -0.31 0.08 0.13 -0.55 8.41 7.77 1pysA1 HIS 142 HA 0.03 -0.02 0.33 -0.75 4.63 4.22 1pysA1 HIS 142 HB2 0.03 0.12 0.14 -0.04 3.26 3.51 1pysA1 HIS 142 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 1pysA1 HIS 142 HD2 -0.01 0.02 0.02 -0.04 6.97 6.95 1pysA1 HIS 142 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 1pysA1 HIS 143 H 0.15 0.20 -0.00 -0.55 8.41 8.21 1pysA1 HIS 143 HA 0.07 0.17 0.70 -0.75 4.63 4.81 1pysA1 HIS 143 HB2 0.07 0.21 -0.40 -0.04 3.26 3.10 1pysA1 HIS 143 HB3 0.07 0.13 -0.10 -0.04 3.20 3.26 1pysA1 HIS 143 HD2 0.08 0.04 -0.00 -0.04 6.97 7.04 1pysA1 HIS 143 HE1 0.24 -0.01 0.02 -0.04 7.75 7.96 1pysA1 PRO 144 HA 0.07 0.08 0.38 -0.51 4.44 4.46 1pysA1 PRO 144 HB2 -0.02 -0.00 0.11 -0.04 2.28 2.33 1pysA1 PRO 144 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 1pysA1 PRO 144 HG2 -0.12 0.08 0.07 -0.04 2.03 2.02 1pysA1 PRO 144 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 1pysA1 PRO 144 HD2 -0.65 0.13 0.18 -0.04 3.68 3.30 1pysA1 PRO 144 HD3 -0.18 0.22 0.19 -0.04 3.65 3.84 1pysA1 ALA 145 H 0.70 0.14 -0.22 -0.55 8.40 8.47 1pysA1 ALA 145 HA 0.28 0.06 0.33 -0.75 4.34 4.25 1pysA1 ALA 145 HB3 0.34 0.03 0.04 -0.04 1.41 1.78 1pysA1 ARG 146 H 0.27 0.42 -0.21 -0.55 8.46 8.38 1pysA1 ARG 146 HA 0.33 0.03 0.33 -0.75 4.34 4.28 1pysA1 ARG 146 HB2 0.08 0.11 0.12 -0.04 1.90 2.16 1pysA1 ARG 146 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1pysA1 ARG 146 HG2 -0.11 -0.03 -0.13 -0.04 1.67 1.36 1pysA1 ARG 146 HG3 -0.07 0.15 -0.04 -0.04 1.67 1.67 1pysA1 ARG 146 HD2 -0.31 -0.09 -0.04 -0.04 3.22 2.74 1pysA1 ARG 146 HD3 -1.09 -0.01 -0.02 -0.04 3.22 2.06 1pysA1 ASP 147 H 0.15 0.47 -0.55 -0.55 8.40 7.92 1pysA1 ASP 147 HA 0.08 0.07 0.41 -0.75 4.63 4.44 1pysA1 ASP 147 HB2 0.04 0.24 0.10 -0.04 2.71 3.05 1pysA1 ASP 147 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 1pysA1 MET 148 H -0.05 0.56 -0.18 -0.55 8.47 8.25 1pysA1 MET 148 HA -0.29 0.03 0.52 -0.75 4.52 4.03 1pysA1 MET 148 HB2 -1.58 0.12 0.14 -0.04 2.15 0.79 1pysA1 MET 148 HB3 -1.00 -0.06 0.09 -0.04 2.03 1.01 1pysA1 MET 148 HG2 -0.26 -0.04 0.03 -0.04 2.63 2.32 1pysA1 MET 148 HG3 -0.17 0.01 0.06 -0.04 2.56 2.42 1pysA1 MET 148 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1pysA1 TRP 149 H 0.23 0.30 -0.33 -0.55 7.97 7.63 1pysA1 TRP 149 HE1 0.01 -0.04 -0.09 -0.04 10.20 10.04 1pysA1 TRP 149 HA 0.07 0.15 0.92 -0.75 4.62 5.00 1pysA1 TRP 149 HB2 0.28 0.04 0.11 -0.04 3.23 3.62 1pysA1 TRP 149 HB3 0.05 -0.03 -0.06 -0.04 3.23 3.15 1pysA1 TRP 149 HD1 -0.10 0.12 -0.06 -0.04 7.22 7.14 1pysA1 TRP 149 HE3 0.24 0.04 0.02 -0.04 7.59 7.85 1pysA1 TRP 149 HZ2 0.53 -0.05 -0.03 -0.04 7.44 7.85 1pysA1 TRP 149 HZ3 0.19 -0.09 -0.22 -0.04 7.13 6.97 1pysA1 TRP 149 HH2 0.37 -0.06 0.01 -0.04 7.19 7.46 1pysA1 ASP 150 H 0.15 0.18 0.12 -0.55 8.40 8.31 1pysA1 ASP 150 HA 0.11 0.16 0.68 -0.75 4.63 4.82 1pysA1 ASP 150 HB2 0.09 -0.09 0.24 -0.04 2.71 2.91 1pysA1 ASP 150 HB3 0.11 0.02 0.20 -0.04 2.70 2.99 1pysA1 THR 151 H 0.12 0.34 0.13 -0.55 8.28 8.31 1pysA1 THR 151 HA -0.09 0.11 0.33 -0.75 4.39 3.98 1pysA1 THR 151 HB -0.33 -0.03 0.01 -0.04 4.32 3.92 1pysA1 THR 151 HG23 -1.04 0.02 -0.23 -0.04 1.22 -0.08 1pysA1 PHE 152 H -0.09 0.25 0.12 -0.55 8.34 8.07 1pysA1 PHE 152 HA 0.02 0.12 0.72 -0.75 4.62 4.72 1pysA1 PHE 152 HB2 -0.13 -0.02 0.17 -0.04 3.15 3.13 1pysA1 PHE 152 HB3 -0.09 0.04 -0.00 -0.04 3.06 2.96 1pysA1 PHE 152 HD2 0.11 0.02 -0.06 -0.04 7.28 7.31 1pysA1 PHE 152 HE2 0.24 0.05 -0.06 -0.04 7.38 7.57 1pysA1 PHE 152 HZ -0.03 -0.02 0.03 -0.04 7.32 7.26 1pysA1 TRP 153 H 0.28 0.16 0.11 -0.55 7.97 7.98 1pysA1 TRP 153 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 1pysA1 TRP 153 HA 0.05 0.15 0.91 -0.75 4.62 4.98 1pysA1 TRP 153 HB2 0.02 -0.03 0.07 -0.04 3.23 3.25 1pysA1 TRP 153 HB3 0.02 0.07 0.10 -0.04 3.23 3.38 1pysA1 TRP 153 HD1 -0.00 0.04 -0.01 -0.04 7.22 7.20 1pysA1 TRP 153 HE3 0.04 0.26 -0.02 -0.04 7.59 7.82 1pysA1 TRP 153 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 1pysA1 TRP 153 HZ3 0.08 -0.03 -0.10 -0.04 7.13 7.03 1pysA1 TRP 153 HH2 0.10 -0.04 -0.04 -0.04 7.19 7.17 1pysA1 LEU 154 H 0.27 0.53 0.19 -0.55 8.37 8.81 1pysA1 LEU 154 HA 0.04 0.19 0.94 -0.75 4.35 4.78 1pysA1 LEU 154 HB2 -0.01 -0.05 -0.30 -0.04 1.64 1.24 1pysA1 LEU 154 HB3 -0.08 0.04 -0.21 -0.04 1.64 1.35 1pysA1 LEU 154 HG -0.10 -0.03 -0.42 -0.04 1.64 1.05 1pysA1 LEU 154 HD13 -0.22 -0.00 -0.25 -0.04 0.93 0.42 1pysA1 LEU 154 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.63 1pysA1 THR 155 H 0.00 0.30 0.17 -0.55 8.28 8.21 1pysA1 THR 155 HA 0.03 0.14 0.84 -0.75 4.39 4.66 1pysA1 THR 155 HB 0.04 0.02 -0.13 -0.04 4.32 4.21 1pysA1 THR 155 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1pysA1 GLY 156 H 0.02 0.19 0.06 -0.55 8.43 8.15 1pysA1 GLY 156 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 1pysA1 GLY 156 HA3 -0.01 0.15 0.49 -0.51 4.01 4.13 1pysA1 GLU 157 H 0.03 0.17 0.14 -0.55 8.60 8.40 1pysA1 GLU 157 HA 0.05 0.13 0.78 -0.75 4.29 4.50 1pysA1 GLU 157 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 1pysA1 GLU 157 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1pysA1 GLU 157 HG2 0.02 0.05 0.02 -0.04 2.34 2.38 1pysA1 GLU 157 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 1pysA1 GLY 158 H 0.06 0.14 0.18 -0.55 8.43 8.26 1pysA1 GLY 158 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1pysA1 GLY 158 HA3 0.04 0.10 0.43 -0.51 4.01 4.08 1pysA1 PHE 159 H 0.16 0.13 -0.15 -0.55 8.34 7.93 1pysA1 PHE 159 HA 0.00 0.17 0.80 -0.75 4.62 4.84 1pysA1 PHE 159 HB2 0.00 0.03 -0.20 -0.04 3.15 2.94 1pysA1 PHE 159 HB3 0.01 0.01 -0.05 -0.04 3.06 2.99 1pysA1 PHE 159 HD2 0.00 -0.02 -0.20 -0.04 7.28 7.02 1pysA1 PHE 159 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.21 1pysA1 PHE 159 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1pysA1 ARG 160 H -0.60 0.20 0.05 -0.55 8.46 7.56 1pysA1 ARG 160 HA -0.12 0.12 0.80 -0.75 4.34 4.39 1pysA1 ARG 160 HB2 -0.24 0.00 0.10 -0.04 1.90 1.72 1pysA1 ARG 160 HB3 -0.12 0.06 -0.03 -0.04 1.80 1.66 1pysA1 ARG 160 HG2 -0.07 0.02 -0.10 -0.04 1.67 1.47 1pysA1 ARG 160 HG3 -0.13 -0.06 -0.21 -0.04 1.67 1.22 1pysA1 ARG 160 HD2 -0.12 0.00 0.00 -0.04 3.22 3.06 1pysA1 ARG 160 HD3 -0.07 0.02 -0.03 -0.04 3.22 3.10 1pysA1 LEU 161 H -0.02 0.25 0.14 -0.55 8.37 8.19 1pysA1 LEU 161 HA -0.01 0.16 0.81 -0.75 4.35 4.55 1pysA1 LEU 161 HB2 0.28 0.00 -0.07 -0.04 1.64 1.81 1pysA1 LEU 161 HB3 0.13 0.03 0.11 -0.04 1.64 1.88 1pysA1 LEU 161 HG 0.13 0.01 -0.43 -0.04 1.64 1.31 1pysA1 LEU 161 HD13 0.13 0.01 0.03 -0.04 0.93 1.06 1pysA1 LEU 161 HD23 0.18 -0.03 -0.21 -0.04 0.89 0.78 1pysA1 GLU 162 H -0.00 0.20 0.09 -0.55 8.60 8.34 1pysA1 GLU 162 HA 0.04 0.16 1.11 -0.75 4.29 4.85 1pysA1 GLU 162 HB2 0.00 0.07 -0.13 -0.04 2.09 2.00 1pysA1 GLU 162 HB3 -0.02 -0.02 -0.18 -0.04 1.99 1.72 1pysA1 GLU 162 HG2 -0.04 -0.08 0.04 -0.04 2.34 2.22 1pysA1 GLU 162 HG3 -0.02 0.05 0.01 -0.04 2.34 2.34 1pysA1 GLY 163 H 0.10 0.69 0.13 -0.55 8.43 8.81 1pysA1 GLY 163 HA2 0.12 0.05 0.46 -0.51 4.01 4.13 1pysA1 GLY 163 HA3 0.22 -0.01 0.24 -0.51 4.01 3.96 1pysA1 PRO 164 HA -0.09 0.09 0.33 -0.51 4.44 4.26 1pysA1 PRO 164 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 1pysA1 PRO 164 HB3 -0.08 0.25 0.09 -0.04 2.02 2.24 1pysA1 PRO 164 HG2 -0.09 0.07 0.05 -0.04 2.03 2.02 1pysA1 PRO 164 HG3 -0.36 -0.01 0.14 -0.04 2.03 1.75 1pysA1 PRO 164 HD2 0.24 0.11 0.09 -0.04 3.68 4.07 1pysA1 PRO 164 HD3 -0.03 0.05 0.20 -0.04 3.65 3.84 1pysA1 LEU 165 H 0.07 0.06 -0.25 -0.55 8.37 7.71 1pysA1 LEU 165 HA -0.02 0.28 0.87 -0.75 4.35 4.72 1pysA1 LEU 165 HB2 0.05 -0.06 0.08 -0.04 1.64 1.67 1pysA1 LEU 165 HB3 0.00 0.04 0.17 -0.04 1.64 1.82 1pysA1 LEU 165 HG 0.05 -0.09 -0.14 -0.04 1.64 1.42 1pysA1 LEU 165 HD13 0.03 0.03 -0.01 -0.04 0.93 0.93 1pysA1 LEU 165 HD23 -0.05 0.05 -0.08 -0.04 0.89 0.77 1pysA1 GLY 166 H 0.00 0.49 -0.48 -0.55 8.43 7.90 1pysA1 GLY 166 HA2 -0.00 0.04 0.23 -0.51 4.01 3.77 1pysA1 GLY 166 HA3 -0.00 0.04 0.24 -0.51 4.01 3.78 1pysA1 GLU 167 H 0.05 -0.05 -0.92 -0.55 8.60 7.13 1pysA1 GLU 167 HA 0.02 0.13 0.51 -0.75 4.29 4.19 1pysA1 GLU 167 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 1pysA1 GLU 167 HB3 0.04 0.11 -0.04 -0.04 1.99 2.07 1pysA1 GLU 167 HG2 0.12 -0.06 -0.65 -0.04 2.34 1.70 1pysA1 GLU 167 HG3 0.10 0.08 -0.14 -0.04 2.34 2.33 1pysA1 GLU 168 H 0.02 0.16 0.13 -0.55 8.60 8.36 1pysA1 GLU 168 HA 0.02 0.17 0.66 -0.75 4.29 4.39 1pysA1 GLU 168 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 1pysA1 GLU 168 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1pysA1 GLU 168 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1pysA1 GLU 168 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1pysA1 VAL 169 H 0.08 0.41 0.23 -0.55 8.24 8.41 1pysA1 VAL 169 HA 0.08 0.14 0.76 -0.75 4.13 4.36 1pysA1 VAL 169 HB 0.29 0.01 -0.05 -0.04 2.12 2.33 1pysA1 VAL 169 HG13 0.21 -0.01 -0.22 -0.04 0.97 0.91 1pysA1 VAL 169 HG23 0.13 -0.02 -0.22 -0.04 0.95 0.80 1pysA1 GLU 170 H -0.01 0.20 0.11 -0.55 8.60 8.35 1pysA1 GLU 170 HA 0.04 0.19 0.99 -0.75 4.29 4.75 1pysA1 GLU 170 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 1pysA1 GLU 170 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.92 1pysA1 GLU 170 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1pysA1 GLU 170 HG3 -0.00 0.06 -0.17 -0.04 2.34 2.18 1pysA1 GLY 171 H 0.06 0.40 0.19 -0.55 8.43 8.53 1pysA1 GLY 171 HA2 0.04 0.10 0.35 -0.51 4.01 4.00 1pysA1 GLY 171 HA3 0.08 -0.09 0.33 -0.51 4.01 3.82 1pysA1 ARG 172 H 0.13 0.08 0.17 -0.55 8.46 8.29 1pysA1 ARG 172 HA 0.11 0.15 0.75 -0.75 4.34 4.59 1pysA1 ARG 172 HB2 0.05 -0.01 0.15 -0.04 1.90 2.05 1pysA1 ARG 172 HB3 0.28 -0.05 0.19 -0.04 1.80 2.17 1pysA1 ARG 172 HG2 0.21 0.13 0.00 -0.04 1.67 1.97 1pysA1 ARG 172 HG3 0.04 0.02 0.13 -0.04 1.67 1.82 1pysA1 ARG 172 HD2 -0.24 0.03 0.03 -0.04 3.22 2.99 1pysA1 ARG 172 HD3 -0.16 -0.03 0.04 -0.04 3.22 3.02 1pysA1 LEU 173 H 0.15 0.17 0.21 -0.55 8.37 8.35 1pysA1 LEU 173 HA 0.12 0.14 0.65 -0.75 4.35 4.51 1pysA1 LEU 173 HB2 0.07 0.05 0.03 -0.04 1.64 1.76 1pysA1 LEU 173 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 1pysA1 LEU 173 HG 0.11 0.01 0.03 -0.04 1.64 1.76 1pysA1 LEU 173 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 1pysA1 LEU 173 HD23 0.14 -0.01 -0.21 -0.04 0.89 0.77 1pysA1 LEU 174 H -0.01 0.67 0.34 -0.55 8.37 8.82 1pysA1 LEU 174 HA -0.10 0.06 0.65 -0.75 4.35 4.20 1pysA1 LEU 174 HB2 -0.48 0.15 0.01 -0.04 1.64 1.27 1pysA1 LEU 174 HB3 -0.70 0.02 -0.08 -0.04 1.64 0.83 1pysA1 LEU 174 HG -0.06 -0.04 -0.31 -0.04 1.64 1.20 1pysA1 LEU 174 HD13 -0.19 0.01 -0.49 -0.04 0.93 0.22 1pysA1 LEU 174 HD23 -0.47 -0.01 -0.19 -0.04 0.89 0.18 1pysA1 LEU 175 H -0.21 0.49 0.22 -0.55 8.37 8.33 1pysA1 LEU 175 HA -0.28 0.13 0.84 -0.75 4.35 4.29 1pysA1 LEU 175 HB2 -0.21 -0.02 0.17 -0.04 1.64 1.54 1pysA1 LEU 175 HB3 -0.71 0.06 0.05 -0.04 1.64 1.00 1pysA1 LEU 175 HG -0.39 -0.02 -0.08 -0.04 1.64 1.11 1pysA1 LEU 175 HD13 -1.05 -0.00 -0.04 -0.04 0.93 -0.20 1pysA1 LEU 175 HD23 -0.70 0.00 -0.06 -0.04 0.89 0.10 1pysA1 ARG 176 H -0.08 0.62 0.28 -0.55 8.46 8.73 1pysA1 ARG 176 HA -0.17 -0.04 0.38 -0.75 4.34 3.75 1pysA1 ARG 176 HB2 -0.07 0.09 0.14 -0.04 1.90 2.02 1pysA1 ARG 176 HB3 -0.08 -0.00 0.09 -0.04 1.80 1.76 1pysA1 ARG 176 HG2 0.05 0.12 0.28 -0.04 1.67 2.08 1pysA1 ARG 176 HG3 0.02 -0.14 0.03 -0.04 1.67 1.54 1pysA1 ARG 176 HD2 -0.08 0.01 -0.03 -0.04 3.22 3.09 1pysA1 ARG 176 HD3 -0.05 0.23 0.07 -0.04 3.22 3.42 1pysA1 THR 177 H -0.23 0.11 0.19 -0.55 8.28 7.80 1pysA1 THR 177 HA 0.02 0.51 0.88 -0.75 4.39 5.05 1pysA1 THR 177 HB 0.17 -0.03 0.10 -0.04 4.32 4.53 1pysA1 THR 177 HG23 -0.08 0.03 -0.06 -0.04 1.22 1.07 1pysA1 HIS 178 H 0.04 0.18 -0.06 -0.55 8.41 8.03 1pysA1 HIS 178 HA -0.04 0.09 0.19 -0.75 4.63 4.11 1pysA1 HIS 178 HB2 -0.05 -0.16 0.10 -0.04 3.26 3.12 1pysA1 HIS 178 HB3 0.12 0.25 0.11 -0.04 3.20 3.63 1pysA1 HIS 178 HD2 -0.44 -0.15 0.01 -0.04 6.97 6.35 1pysA1 HIS 178 HE1 -0.95 0.06 -0.04 -0.04 7.75 6.77 1pysA1 THR 179 H -0.04 0.15 0.02 -0.55 8.28 7.86 1pysA1 THR 179 HA -0.14 0.22 0.65 -0.75 4.39 4.36 1pysA1 THR 179 HB -0.14 0.07 -0.03 -0.04 4.32 4.18 1pysA1 THR 179 HG23 -0.08 0.04 -0.23 -0.04 1.22 0.92 1pysA1 SER 180 H -0.48 0.01 -0.22 -0.55 8.46 7.23 1pysA1 SER 180 HA -0.37 0.04 0.17 -0.75 4.49 3.57 1pysA1 SER 180 HB2 -1.31 0.11 -0.08 -0.04 3.95 2.63 1pysA1 SER 180 HB3 -0.73 0.03 -0.06 -0.04 3.93 3.14 1pysA1 PRO 181 HA -0.29 0.19 0.42 -0.51 4.44 4.25 1pysA1 PRO 181 HB2 -0.18 -0.01 -0.20 -0.04 2.28 1.85 1pysA1 PRO 181 HB3 -0.21 0.02 -0.39 -0.04 2.02 1.40 1pysA1 PRO 181 HG2 -0.22 0.05 -0.08 -0.04 2.03 1.74 1pysA1 PRO 181 HG3 -0.19 0.01 -0.06 -0.04 2.03 1.75 1pysA1 PRO 181 HD2 -0.50 -0.04 -0.78 -0.04 3.68 2.32 1pysA1 PRO 181 HD3 -0.59 0.14 -0.06 -0.04 3.65 3.10 1pysA1 MET 182 H -0.23 0.53 -0.22 -0.55 8.47 8.00 1pysA1 MET 182 HA -0.20 0.01 0.34 -0.75 4.52 3.91 1pysA1 MET 182 HB2 -0.14 -0.02 0.05 -0.04 2.15 1.99 1pysA1 MET 182 HB3 -0.16 0.12 -0.02 -0.04 2.03 1.93 1pysA1 MET 182 HG2 -0.11 0.06 -0.28 -0.04 2.63 2.26 1pysA1 MET 182 HG3 -0.11 -0.02 -0.27 -0.04 2.56 2.12 1pysA1 MET 182 HE3 0.01 0.00 -0.12 -0.04 2.10 1.95 1pysA1 GLN 183 H -0.22 0.42 -0.50 -0.55 8.47 7.63 1pysA1 GLN 183 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.76 1pysA1 GLN 183 HE22 -0.13 -0.00 -0.13 -0.04 7.69 7.39 1pysA1 GLN 183 HA -0.08 0.07 0.35 -0.75 4.36 3.94 1pysA1 GLN 183 HB2 -0.10 -0.02 -0.04 -0.04 2.15 1.94 1pysA1 GLN 183 HB3 -0.19 -0.02 0.00 -0.04 2.02 1.77 1pysA1 GLN 183 HG2 -0.22 0.14 -0.07 -0.04 2.40 2.21 1pysA1 GLN 183 HG3 -0.11 -0.04 -0.32 -0.04 2.39 1.87 1pysA1 VAL 184 H -0.19 0.41 -0.24 -0.55 8.24 7.67 1pysA1 VAL 184 HA -0.11 0.08 0.45 -0.75 4.13 3.80 1pysA1 VAL 184 HB -0.14 0.10 0.15 -0.04 2.12 2.19 1pysA1 VAL 184 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.70 1pysA1 VAL 184 HG23 -0.20 0.00 -0.09 -0.04 0.95 0.63 1pysA1 ARG 185 H -0.26 0.49 -0.05 -0.55 8.46 8.09 1pysA1 ARG 185 HA -0.35 -0.02 0.31 -0.75 4.34 3.53 1pysA1 ARG 185 HB2 -0.21 0.13 0.09 -0.04 1.90 1.87 1pysA1 ARG 185 HB3 -0.31 -0.02 0.06 -0.04 1.80 1.50 1pysA1 ARG 185 HG2 -1.19 -0.09 0.00 -0.04 1.67 0.35 1pysA1 ARG 185 HG3 -0.47 0.25 -0.05 -0.04 1.67 1.36 1pysA1 ARG 185 HD2 -0.37 -0.08 -0.12 -0.04 3.22 2.61 1pysA1 ARG 185 HD3 -0.25 0.04 -0.02 -0.04 3.22 2.94 1pysA1 TYR 186 H -0.01 0.45 -0.44 -0.55 8.29 7.74 1pysA1 TYR 186 HA -0.02 0.06 0.31 -0.75 4.56 4.16 1pysA1 TYR 186 HB2 -0.16 0.05 0.00 -0.04 3.06 2.91 1pysA1 TYR 186 HB3 -0.14 0.03 0.03 -0.04 2.98 2.85 1pysA1 TYR 186 HD2 -0.44 0.00 -0.19 -0.04 7.15 6.48 1pysA1 TYR 186 HE2 -1.49 -0.00 -0.15 -0.04 6.85 5.17 1pysA1 MET 187 H 0.08 0.41 -0.19 -0.55 8.47 8.22 1pysA1 MET 187 HA 0.24 0.05 0.20 -0.75 4.52 4.27 1pysA1 MET 187 HB2 -0.08 0.06 0.13 -0.04 2.15 2.21 1pysA1 MET 187 HB3 -0.47 -0.07 -0.03 -0.04 2.03 1.42 1pysA1 MET 187 HG2 0.57 -0.03 -0.07 -0.04 2.63 3.06 1pysA1 MET 187 HG3 0.22 0.18 0.03 -0.04 2.56 2.95 1pysA1 MET 187 HE3 -0.08 -0.01 -0.18 -0.04 2.10 1.79 1pysA1 VAL 188 H -0.04 0.43 -0.42 -0.55 8.24 7.67 1pysA1 VAL 188 HA 0.09 0.06 0.47 -0.75 4.13 4.01 1pysA1 VAL 188 HB 0.17 -0.01 0.03 -0.04 2.12 2.27 1pysA1 VAL 188 HG13 -0.06 0.03 -0.01 -0.04 0.97 0.89 1pysA1 VAL 188 HG23 0.08 0.00 -0.13 -0.04 0.95 0.86 1pysA1 ALA 189 H -0.08 0.33 -0.32 -0.55 8.40 7.78 1pysA1 ALA 189 HA -0.13 0.12 0.62 -0.75 4.34 4.19 1pysA1 ALA 189 HB3 -0.23 -0.03 0.04 -0.04 1.41 1.15 1pysA1 HIS 190 H -0.07 0.33 -0.23 -0.55 8.41 7.90 1pysA1 HIS 190 HA -0.16 0.12 0.82 -0.75 4.63 4.66 1pysA1 HIS 190 HB2 -0.87 0.01 -0.15 -0.04 3.26 2.22 1pysA1 HIS 190 HB3 -0.35 0.02 -0.05 -0.04 3.20 2.78 1pysA1 HIS 190 HD2 -0.17 -0.03 0.03 -0.04 6.97 6.75 1pysA1 HIS 190 HE1 -0.25 -0.05 -0.06 -0.04 7.75 7.35 1pysA1 THR 191 H 0.09 0.14 0.11 -0.55 8.28 8.07 1pysA1 THR 191 HA 0.06 0.25 1.00 -0.75 4.39 4.94 1pysA1 THR 191 HB -0.04 0.00 0.07 -0.04 4.32 4.30 1pysA1 THR 191 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 1pysA1 PRO 192 HA 0.11 0.06 0.49 -0.51 4.44 4.59 1pysA1 PRO 192 HB2 -0.21 -0.05 -0.11 -0.04 2.28 1.86 1pysA1 PRO 192 HB3 -0.26 -0.03 -0.04 -0.04 2.02 1.65 1pysA1 PRO 192 HG2 -0.25 0.02 0.04 -0.04 2.03 1.79 1pysA1 PRO 192 HG3 -0.58 0.04 -0.01 -0.04 2.03 1.44 1pysA1 PRO 192 HD2 -0.30 0.08 0.22 -0.04 3.68 3.64 1pysA1 PRO 192 HD3 -0.46 0.16 0.04 -0.04 3.65 3.34 1pysA1 PRO 193 HA -0.23 0.16 0.49 -0.51 4.44 4.34 1pysA1 PRO 193 HB2 -0.06 0.03 0.00 -0.04 2.28 2.22 1pysA1 PRO 193 HB3 -0.12 -0.00 0.27 -0.04 2.02 2.12 1pysA1 PRO 193 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 1pysA1 PRO 193 HG3 -0.08 -0.11 0.10 -0.04 2.03 1.90 1pysA1 PRO 193 HD2 -0.01 0.06 0.25 -0.04 3.68 3.95 1pysA1 PRO 193 HD3 -0.04 0.20 0.68 -0.04 3.65 4.45 1pysA1 PHE 194 H -0.38 0.46 0.40 -0.55 8.34 8.27 1pysA1 PHE 194 HA -0.06 0.12 0.58 -0.75 4.62 4.50 1pysA1 PHE 194 HB2 0.00 -0.03 0.08 -0.04 3.15 3.16 1pysA1 PHE 194 HB3 0.05 0.28 -0.10 -0.04 3.06 3.25 1pysA1 PHE 194 HD2 0.00 0.14 -0.50 -0.04 7.28 6.88 1pysA1 PHE 194 HE2 0.15 0.02 -0.32 -0.04 7.38 7.19 1pysA1 PHE 194 HZ 0.31 -0.01 -0.19 -0.04 7.32 7.39 1pysA1 ARG 195 H 0.08 0.30 0.21 -0.55 8.46 8.50 1pysA1 ARG 195 HA -0.21 0.19 1.06 -0.75 4.34 4.63 1pysA1 ARG 195 HB2 -0.34 0.18 0.12 -0.04 1.90 1.82 1pysA1 ARG 195 HB3 -1.16 -0.02 -0.01 -0.04 1.80 0.56 1pysA1 ARG 195 HG2 -0.34 -0.05 -0.03 -0.04 1.67 1.21 1pysA1 ARG 195 HG3 -0.19 -0.07 -0.24 -0.04 1.67 1.13 1pysA1 ARG 195 HD2 -0.35 0.11 -0.21 -0.04 3.22 2.72 1pysA1 ARG 195 HD3 -0.55 -0.06 -0.07 -0.04 3.22 2.50 1pysA1 ILE 196 H -0.06 0.73 0.39 -0.55 8.25 8.76 1pysA1 ILE 196 HA -0.09 0.20 1.13 -0.75 4.18 4.66 1pysA1 ILE 196 HB -0.38 0.06 0.03 -0.04 1.89 1.56 1pysA1 ILE 196 HG12 -0.20 0.00 -0.07 -0.04 1.49 1.18 1pysA1 ILE 196 HG13 -0.18 -0.12 -0.02 -0.04 1.21 0.85 1pysA1 ILE 196 HG23 -0.83 -0.01 -0.17 -0.04 0.93 -0.12 1pysA1 ILE 196 HD13 -0.54 -0.00 -0.18 -0.04 0.88 0.12 1pysA1 VAL 197 H -0.09 0.82 0.32 -0.55 8.24 8.74 1pysA1 VAL 197 HA -0.19 0.20 0.84 -0.75 4.13 4.22 1pysA1 VAL 197 HB 0.02 -0.02 -0.28 -0.04 2.12 1.79 1pysA1 VAL 197 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1pysA1 VAL 197 HG23 -0.37 -0.01 -0.18 -0.04 0.95 0.34 1pysA1 VAL 198 H -0.17 0.69 0.24 -0.55 8.24 8.45 1pysA1 VAL 198 HA -0.10 0.33 1.05 -0.75 4.13 4.66 1pysA1 VAL 198 HB -0.14 0.22 0.11 -0.04 2.12 2.26 1pysA1 VAL 198 HG13 -0.18 -0.06 -0.11 -0.04 0.97 0.58 1pysA1 VAL 198 HG23 -0.11 -0.05 -0.04 -0.04 0.95 0.71 1pysA1 PRO 199 HA -0.02 0.14 0.92 -0.51 4.44 4.97 1pysA1 PRO 199 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1pysA1 PRO 199 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1pysA1 PRO 199 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 1pysA1 PRO 199 HG3 -0.01 0.04 -0.02 -0.04 2.03 1.99 1pysA1 PRO 199 HD2 -0.05 0.22 0.12 -0.04 3.68 3.93 1pysA1 PRO 199 HD3 -0.04 0.10 -0.12 -0.04 3.65 3.55 1pysA1 GLY 200 H 0.01 0.57 0.36 -0.55 8.43 8.83 1pysA1 GLY 200 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1pysA1 GLY 200 HA3 -0.05 0.12 0.40 -0.51 4.01 3.97 1pysA1 ARG 201 H -0.07 0.17 0.17 -0.55 8.46 8.17 1pysA1 ARG 201 HA -0.64 0.15 0.78 -0.75 4.34 3.88 1pysA1 ARG 201 HB2 -0.19 -0.04 0.10 -0.04 1.90 1.73 1pysA1 ARG 201 HB3 -0.18 -0.01 0.12 -0.04 1.80 1.69 1pysA1 ARG 201 HG2 -0.66 -0.02 -0.09 -0.04 1.67 0.86 1pysA1 ARG 201 HG3 -0.83 0.14 0.06 -0.04 1.67 1.00 1pysA1 ARG 201 HD2 -0.21 -0.03 -0.08 -0.04 3.22 2.86 1pysA1 ARG 201 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.06 1pysA1 VAL 202 H -0.73 0.79 0.42 -0.55 8.24 8.17 1pysA1 VAL 202 HA -0.17 0.22 0.77 -0.75 4.13 4.19 1pysA1 VAL 202 HB -0.19 0.10 -0.38 -0.04 2.12 1.60 1pysA1 VAL 202 HG13 -0.10 -0.03 -0.52 -0.04 0.97 0.27 1pysA1 VAL 202 HG23 -0.76 -0.02 -0.30 -0.04 0.95 -0.18 1pysA1 PHE 203 H 0.14 0.77 0.28 -0.55 8.34 8.97 1pysA1 PHE 203 HA -0.15 0.36 1.18 -0.75 4.62 5.26 1pysA1 PHE 203 HB2 0.06 0.01 -0.01 -0.04 3.15 3.17 1pysA1 PHE 203 HB3 0.17 0.00 0.07 -0.04 3.06 3.26 1pysA1 PHE 203 HD2 -0.17 0.09 -0.05 -0.04 7.28 7.12 1pysA1 PHE 203 HE2 -0.18 0.01 -0.07 -0.04 7.38 7.10 1pysA1 PHE 203 HZ -0.14 -0.03 -0.07 -0.04 7.32 7.05 1pysA1 ARG 204 H 0.33 0.67 0.36 -0.55 8.46 9.27 1pysA1 ARG 204 HA 0.12 0.21 0.70 -0.75 4.34 4.61 1pysA1 ARG 204 HB2 0.32 -0.02 0.03 -0.04 1.90 2.19 1pysA1 ARG 204 HB3 0.17 -0.02 0.06 -0.04 1.80 1.97 1pysA1 ARG 204 HG2 0.22 -0.06 -0.79 -0.04 1.67 0.99 1pysA1 ARG 204 HG3 0.52 -0.05 -0.12 -0.04 1.67 1.98 1pysA1 ARG 204 HD2 0.23 -0.16 0.10 -0.04 3.22 3.36 1pysA1 ARG 204 HD3 0.22 0.12 0.14 -0.04 3.22 3.66 1pysA1 PHE 205 H -0.11 0.89 0.26 -0.55 8.34 8.83 1pysA1 PHE 205 HA -0.63 0.01 0.67 -0.75 4.62 3.91 1pysA1 PHE 205 HB2 -0.94 0.03 -0.05 -0.04 3.15 2.15 1pysA1 PHE 205 HB3 -0.28 -0.02 0.12 -0.04 3.06 2.84 1pysA1 PHE 205 HD2 -0.29 -0.01 -0.07 -0.04 7.28 6.87 1pysA1 PHE 205 HE2 0.07 -0.02 -0.06 -0.04 7.38 7.33 1pysA1 PHE 205 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 1pysA1 GLU 206 H -0.31 0.27 0.27 -0.55 8.60 8.28 1pysA1 GLU 206 HA -0.14 0.14 0.62 -0.75 4.29 4.15 1pysA1 GLU 206 HB2 0.01 0.07 -0.39 -0.04 2.09 1.74 1pysA1 GLU 206 HB3 0.01 0.05 -0.26 -0.04 1.99 1.75 1pysA1 GLU 206 HG2 -0.06 0.06 -0.22 -0.04 2.34 2.08 1pysA1 GLU 206 HG3 -0.08 -0.05 0.09 -0.04 2.34 2.26 1pysA1 GLN 207 H -0.11 0.19 0.05 -0.55 8.47 8.05 1pysA1 GLN 207 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.88 1pysA1 GLN 207 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1pysA1 GLN 207 HA -0.10 0.10 0.82 -0.75 4.36 4.42 1pysA1 GLN 207 HB2 -0.06 -0.00 0.08 -0.04 2.15 2.12 1pysA1 GLN 207 HB3 -0.06 0.00 0.07 -0.04 2.02 1.99 1pysA1 GLN 207 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.33 1pysA1 GLN 207 HG3 -0.03 0.05 -0.03 -0.04 2.39 2.34 1pysA1 THR 208 H -0.03 0.18 0.14 -0.55 8.28 8.02 1pysA1 THR 208 HA 0.05 0.11 0.27 -0.75 4.39 4.07 1pysA1 THR 208 HB 0.02 -0.01 0.19 -0.04 4.32 4.47 1pysA1 THR 208 HG23 0.06 -0.01 0.06 -0.04 1.22 1.28 1pysA1 ASP 209 H 0.10 0.31 0.38 -0.55 8.40 8.64 1pysA1 ASP 209 HA 0.02 0.25 0.84 -0.75 4.63 4.99 1pysA1 ASP 209 HB2 0.03 -0.07 0.21 -0.04 2.71 2.85 1pysA1 ASP 209 HB3 0.02 0.14 -0.10 -0.04 2.70 2.72 1pysA1 ALA 210 H 0.01 0.23 0.17 -0.55 8.40 8.26 1pysA1 ALA 210 HA -0.08 -0.04 0.37 -0.75 4.34 3.84 1pysA1 ALA 210 HB3 -0.05 0.06 0.17 -0.04 1.41 1.56 1pysA1 THR 211 H 0.03 -0.04 -0.72 -0.55 8.28 6.99 1pysA1 THR 211 HA -0.10 0.14 0.84 -0.75 4.39 4.51 1pysA1 THR 211 HB -0.24 0.02 0.18 -0.04 4.32 4.24 1pysA1 THR 211 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.97 1pysA1 HIS 212 H 0.04 0.43 0.05 -0.55 8.41 8.38 1pysA1 HIS 212 HA -0.09 0.20 0.85 -0.75 4.63 4.84 1pysA1 HIS 212 HB2 -0.03 -0.14 0.17 -0.04 3.26 3.23 1pysA1 HIS 212 HB3 -0.04 0.10 -0.06 -0.04 3.20 3.16 1pysA1 HIS 212 HD2 -0.07 0.03 0.02 -0.04 6.97 6.91 1pysA1 HIS 212 HE1 -0.03 -0.00 -0.06 -0.04 7.75 7.62 1pysA1 GLU 213 H -0.03 0.27 0.10 -0.55 8.60 8.40 1pysA1 GLU 213 HA 0.10 0.13 0.73 -0.75 4.29 4.50 1pysA1 GLU 213 HB2 0.13 -0.04 -0.08 -0.04 2.09 2.05 1pysA1 GLU 213 HB3 0.27 0.08 -0.03 -0.04 1.99 2.26 1pysA1 GLU 213 HG2 0.13 0.09 -0.11 -0.04 2.34 2.41 1pysA1 GLU 213 HG3 0.25 0.04 -0.07 -0.04 2.34 2.52 1pysA1 ALA 214 H 0.12 0.11 0.19 -0.55 8.40 8.28 1pysA1 ALA 214 HA 0.23 0.30 0.94 -0.75 4.34 5.05 1pysA1 ALA 214 HB3 0.18 0.03 0.20 -0.04 1.41 1.79 1pysA1 VAL 215 H 0.12 -0.00 0.11 -0.55 8.24 7.92 1pysA1 VAL 215 HA -0.42 0.38 1.05 -0.75 4.13 4.38 1pysA1 VAL 215 HB -0.42 -0.07 0.18 -0.04 2.12 1.78 1pysA1 VAL 215 HG13 -0.67 0.01 -0.06 -0.04 0.97 0.21 1pysA1 VAL 215 HG23 -0.05 -0.00 -0.11 -0.04 0.95 0.74 1pysA1 PHE 216 H -0.76 0.72 0.28 -0.55 8.34 8.02 1pysA1 PHE 216 HA 0.09 0.10 0.54 -0.75 4.62 4.61 1pysA1 PHE 216 HB2 0.04 -0.20 0.20 -0.04 3.15 3.15 1pysA1 PHE 216 HB3 0.06 0.07 -0.07 -0.04 3.06 3.08 1pysA1 PHE 216 HD2 0.01 -0.11 -0.51 -0.04 7.28 6.63 1pysA1 PHE 216 HE2 0.05 0.05 -0.21 -0.04 7.38 7.22 1pysA1 PHE 216 HZ 0.07 0.07 -0.18 -0.04 7.32 7.24 1pysA1 HIS 217 H 0.37 0.08 0.25 -0.55 8.41 8.56 1pysA1 HIS 217 HA -0.10 0.33 1.37 -0.75 4.63 5.47 1pysA1 HIS 217 HB2 -0.04 -0.17 0.08 -0.04 3.26 3.09 1pysA1 HIS 217 HB3 -0.04 0.16 -0.01 -0.04 3.20 3.27 1pysA1 HIS 217 HD2 -0.07 0.02 -0.25 -0.04 6.97 6.63 1pysA1 HIS 217 HE1 -0.14 0.03 -0.12 -0.04 7.75 7.47 1pysA1 GLN 218 H 0.02 0.78 0.41 -0.55 8.47 9.14 1pysA1 GLN 218 HE21 0.30 0.04 -0.03 -0.04 6.97 7.24 1pysA1 GLN 218 HE22 0.35 0.03 -0.10 -0.04 7.69 7.92 1pysA1 GLN 218 HA 0.12 0.18 1.08 -0.75 4.36 4.98 1pysA1 GLN 218 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.11 1pysA1 GLN 218 HB3 0.05 -0.02 -0.00 -0.04 2.02 2.01 1pysA1 GLN 218 HG2 0.18 0.05 -0.13 -0.04 2.40 2.45 1pysA1 GLN 218 HG3 0.23 -0.03 -0.26 -0.04 2.39 2.29 1pysA1 LEU 219 H 0.07 0.53 0.34 -0.55 8.37 8.76 1pysA1 LEU 219 HA -0.02 0.24 0.87 -0.75 4.35 4.69 1pysA1 LEU 219 HB2 0.05 -0.02 -0.11 -0.04 1.64 1.52 1pysA1 LEU 219 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 1pysA1 LEU 219 HG -0.06 0.05 -0.23 -0.04 1.64 1.37 1pysA1 LEU 219 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.81 1pysA1 LEU 219 HD23 0.07 -0.00 -0.24 -0.04 0.89 0.68 1pysA1 GLU 220 H -0.12 0.55 0.22 -0.55 8.60 8.70 1pysA1 GLU 220 HA -0.26 0.22 1.27 -0.75 4.29 4.76 1pysA1 GLU 220 HB2 -0.20 0.00 -0.01 -0.04 2.09 1.85 1pysA1 GLU 220 HB3 -0.23 0.16 0.08 -0.04 1.99 1.95 1pysA1 GLU 220 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.13 1pysA1 GLU 220 HG3 -0.09 -0.07 -0.15 -0.04 2.34 2.00 1pysA1 GLY 221 H -1.00 0.61 0.41 -0.55 8.43 7.90 1pysA1 GLY 221 HA2 -0.36 0.35 1.17 -0.51 4.01 4.66 1pysA1 GLY 221 HA3 -0.94 -0.02 0.30 -0.51 4.01 2.85 1pysA1 LEU 222 H -0.09 0.67 0.34 -0.55 8.37 8.74 1pysA1 LEU 222 HA -0.15 0.21 0.93 -0.75 4.35 4.59 1pysA1 LEU 222 HB2 -0.11 0.02 -0.28 -0.04 1.64 1.23 1pysA1 LEU 222 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 1pysA1 LEU 222 HG 0.07 0.00 -0.26 -0.04 1.64 1.41 1pysA1 LEU 222 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1pysA1 LEU 222 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.86 1pysA1 VAL 223 H -0.46 0.55 0.35 -0.55 8.24 8.13 1pysA1 VAL 223 HA -0.34 0.33 1.06 -0.75 4.13 4.43 1pysA1 VAL 223 HB -1.34 -0.13 0.16 -0.04 2.12 0.77 1pysA1 VAL 223 HG13 -0.25 0.03 -0.04 -0.04 0.97 0.66 1pysA1 VAL 223 HG23 -0.27 -0.01 -0.08 -0.04 0.95 0.56 1pysA1 VAL 224 H -0.54 0.57 0.32 -0.55 8.24 8.04 1pysA1 VAL 224 HA -0.14 0.20 1.09 -0.75 4.13 4.53 1pysA1 VAL 224 HB -0.84 -0.00 0.04 -0.04 2.12 1.28 1pysA1 VAL 224 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.77 1pysA1 VAL 224 HG23 0.17 -0.01 -0.19 -0.04 0.95 0.88 1pysA1 GLY 225 H -0.11 0.63 0.38 -0.55 8.43 8.79 1pysA1 GLY 225 HA2 -0.16 0.07 0.36 -0.51 4.01 3.77 1pysA1 GLY 225 HA3 -0.13 0.13 0.52 -0.51 4.01 4.02 1pysA1 GLU 226 H -0.07 0.20 0.16 -0.55 8.60 8.34 1pysA1 GLU 226 HA -0.04 0.11 0.64 -0.75 4.29 4.24 1pysA1 GLU 226 HB2 -0.05 0.01 0.20 -0.04 2.09 2.20 1pysA1 GLU 226 HB3 -0.02 0.02 0.07 -0.04 1.99 2.01 1pysA1 GLU 226 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.35 1pysA1 GLU 226 HG3 -0.05 0.11 0.08 -0.04 2.34 2.45 1pysA1 GLY 227 H 0.01 0.19 0.23 -0.55 8.43 8.32 1pysA1 GLY 227 HA2 0.06 0.01 0.31 -0.51 4.01 3.88 1pysA1 GLY 227 HA3 0.06 0.12 0.34 -0.51 4.01 4.01 1pysA1 ILE 228 H 0.06 0.24 -0.41 -0.55 8.25 7.59 1pysA1 ILE 228 HA 0.35 0.05 0.45 -0.75 4.18 4.27 1pysA1 ILE 228 HB 0.11 -0.01 -0.20 -0.04 1.89 1.75 1pysA1 ILE 228 HG12 -0.03 0.01 -0.29 -0.04 1.49 1.14 1pysA1 ILE 228 HG13 -0.09 -0.02 -0.32 -0.04 1.21 0.74 1pysA1 ILE 228 HG23 0.32 -0.00 -0.21 -0.04 0.93 0.99 1pysA1 ILE 228 HD13 -0.07 0.02 -0.17 -0.04 0.88 0.62 1pysA1 ALA 229 H 0.56 0.15 0.18 -0.55 8.40 8.74 1pysA1 ALA 229 HA 0.09 0.27 0.84 -0.75 4.34 4.78 1pysA1 ALA 229 HB3 -0.13 0.02 0.01 -0.04 1.41 1.27 1pysA1 MET 230 H -0.02 0.26 0.13 -0.55 8.47 8.31 1pysA1 MET 230 HA -0.05 0.10 0.21 -0.75 4.52 4.03 1pysA1 MET 230 HB2 -0.02 0.07 0.15 -0.04 2.15 2.30 1pysA1 MET 230 HB3 -0.10 0.05 -0.00 -0.04 2.03 1.94 1pysA1 MET 230 HG2 -0.10 -0.05 -0.02 -0.04 2.63 2.43 1pysA1 MET 230 HG3 0.02 0.03 -0.05 -0.04 2.56 2.52 1pysA1 MET 230 HE3 0.04 0.01 -0.19 -0.04 2.10 1.92 1pysA1 ALA 231 H -0.18 0.13 -0.24 -0.55 8.40 7.57 1pysA1 ALA 231 HA -0.19 0.09 0.33 -0.75 4.34 3.81 1pysA1 ALA 231 HB3 -0.24 0.04 0.04 -0.04 1.41 1.22 1pysA1 HIS 232 H -0.30 0.29 -0.37 -0.55 8.41 7.49 1pysA1 HIS 232 HA -0.02 0.08 0.31 -0.75 4.63 4.25 1pysA1 HIS 232 HB2 0.18 0.11 0.05 -0.04 3.26 3.57 1pysA1 HIS 232 HB3 0.22 0.05 0.02 -0.04 3.20 3.45 1pysA1 HIS 232 HD2 0.04 0.03 -0.06 -0.04 6.97 6.93 1pysA1 HIS 232 HE1 0.04 0.36 0.10 -0.04 7.75 8.21 1pysA1 LEU 233 H -0.28 0.24 -0.39 -0.55 8.37 7.39 1pysA1 LEU 233 HA -1.22 0.08 0.46 -0.75 4.35 2.91 1pysA1 LEU 233 HB2 -0.67 -0.02 -0.02 -0.04 1.64 0.89 1pysA1 LEU 233 HB3 -0.28 0.11 0.12 -0.04 1.64 1.55 1pysA1 LEU 233 HG -0.03 0.01 -0.35 -0.04 1.64 1.23 1pysA1 LEU 233 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 1pysA1 LEU 233 HD23 0.17 0.00 -0.15 -0.04 0.89 0.87 1pysA1 LYS 234 H -0.32 0.59 -0.03 -0.55 8.42 8.10 1pysA1 LYS 234 HA -0.41 0.00 0.24 -0.75 4.32 3.40 1pysA1 LYS 234 HB2 -0.28 0.09 0.11 -0.04 1.87 1.75 1pysA1 LYS 234 HB3 -0.27 0.00 -0.03 -0.04 1.79 1.46 1pysA1 LYS 234 HG2 -1.52 -0.02 -0.06 -0.04 1.46 -0.19 1pysA1 LYS 234 HG3 -0.62 0.01 -0.06 -0.04 1.46 0.75 1pysA1 LYS 234 HD2 -0.33 -0.02 -0.07 -0.04 1.69 1.24 1pysA1 LYS 234 HD3 -0.25 -0.00 -0.05 -0.04 1.68 1.34 1pysA1 LYS 234 HE2 -0.18 0.02 -0.05 -0.04 2.99 2.74 1pysA1 LYS 234 HE3 -0.25 -0.03 -0.05 -0.04 2.99 2.62 1pysA1 GLY 235 H -0.11 0.47 -0.35 -0.55 8.43 7.89 1pysA1 GLY 235 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1pysA1 GLY 235 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 1pysA1 ALA 236 H -0.03 0.46 -0.23 -0.55 8.40 8.06 1pysA1 ALA 236 HA 0.10 0.07 0.36 -0.75 4.34 4.12 1pysA1 ALA 236 HB3 0.16 0.03 0.05 -0.04 1.41 1.61 1pysA1 ILE 237 H -0.08 0.51 -0.16 -0.55 8.25 7.98 1pysA1 ILE 237 HA -0.27 0.03 0.36 -0.75 4.18 3.54 1pysA1 ILE 237 HB 0.11 0.08 -0.02 -0.04 1.89 2.02 1pysA1 ILE 237 HG12 -0.20 0.19 -0.04 -0.04 1.49 1.40 1pysA1 ILE 237 HG13 -0.56 -0.04 -0.14 -0.04 1.21 0.43 1pysA1 ILE 237 HG23 -0.57 -0.02 -0.14 -0.04 0.93 0.16 1pysA1 ILE 237 HD13 -0.89 -0.01 -0.15 -0.04 0.88 -0.21 1pysA1 TYR 238 H 0.14 0.49 -0.37 -0.55 8.29 8.00 1pysA1 TYR 238 HA 0.07 -0.05 0.35 -0.75 4.56 4.18 1pysA1 TYR 238 HB2 0.04 0.02 0.10 -0.04 3.06 3.17 1pysA1 TYR 238 HB3 0.01 0.21 0.20 -0.04 2.98 3.35 1pysA1 TYR 238 HD2 0.05 -0.03 -0.03 -0.04 7.15 7.10 1pysA1 TYR 238 HE2 0.05 0.02 0.01 -0.04 6.85 6.88 1pysA1 GLU 239 H 0.12 0.59 -0.14 -0.55 8.60 8.62 1pysA1 GLU 239 HA -0.11 -0.01 0.32 -0.75 4.29 3.74 1pysA1 GLU 239 HB2 -0.03 0.15 0.13 -0.04 2.09 2.30 1pysA1 GLU 239 HB3 -0.08 -0.01 -0.02 -0.04 1.99 1.84 1pysA1 GLU 239 HG2 0.16 0.09 0.06 -0.04 2.34 2.61 1pysA1 GLU 239 HG3 0.07 -0.01 -0.02 -0.04 2.34 2.34 1pysA1 LEU 240 H -0.16 0.44 -0.37 -0.55 8.37 7.74 1pysA1 LEU 240 HA -0.34 0.04 0.38 -0.75 4.35 3.67 1pysA1 LEU 240 HB2 -0.31 0.02 0.02 -0.04 1.64 1.33 1pysA1 LEU 240 HB3 -0.17 0.12 0.14 -0.04 1.64 1.69 1pysA1 LEU 240 HG -0.07 -0.01 -0.22 -0.04 1.64 1.30 1pysA1 LEU 240 HD13 -0.24 -0.01 -0.05 -0.04 0.93 0.59 1pysA1 LEU 240 HD23 0.05 -0.02 -0.11 -0.04 0.89 0.77 1pysA1 ALA 241 H -0.09 0.65 -0.11 -0.55 8.40 8.31 1pysA1 ALA 241 HA 0.09 -0.05 0.28 -0.75 4.34 3.90 1pysA1 ALA 241 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 1pysA1 GLN 242 H -0.25 0.62 -0.15 -0.55 8.47 8.15 1pysA1 GLN 242 HE21 -0.02 0.26 0.15 -0.04 6.97 7.32 1pysA1 GLN 242 HE22 -0.45 -0.03 0.03 -0.04 7.69 7.21 1pysA1 GLN 242 HA -0.11 0.32 0.30 -0.75 4.36 4.12 1pysA1 GLN 242 HB2 -0.22 0.06 0.07 -0.04 2.15 2.02 1pysA1 GLN 242 HB3 -0.14 -0.07 -0.07 -0.04 2.02 1.70 1pysA1 GLN 242 HG2 -0.84 0.08 -0.00 -0.04 2.40 1.60 1pysA1 GLN 242 HG3 -0.53 -0.08 -0.06 -0.04 2.39 1.67 1pysA1 ALA 243 H -0.16 0.48 -0.34 -0.55 8.40 7.82 1pysA1 ALA 243 HA -0.11 0.02 0.42 -0.75 4.34 3.91 1pysA1 ALA 243 HB3 -0.18 0.00 0.09 -0.04 1.41 1.28 1pysA1 LEU 244 H -0.22 0.50 -0.10 -0.55 8.37 8.00 1pysA1 LEU 244 HA -0.37 0.08 0.62 -0.75 4.35 3.93 1pysA1 LEU 244 HB2 -0.44 0.12 0.11 -0.04 1.64 1.39 1pysA1 LEU 244 HB3 -1.66 -0.03 -0.08 -0.04 1.64 -0.16 1pysA1 LEU 244 HG -0.67 -0.05 -0.05 -0.04 1.64 0.83 1pysA1 LEU 244 HD13 -0.28 -0.00 -0.08 -0.04 0.93 0.53 1pysA1 LEU 244 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.54 1pysA1 PHE 245 H -0.07 0.64 0.06 -0.55 8.34 8.41 1pysA1 PHE 245 HA -0.01 0.24 1.05 -0.75 4.62 5.15 1pysA1 PHE 245 HB2 0.01 0.07 0.04 -0.04 3.15 3.23 1pysA1 PHE 245 HB3 0.12 -0.12 0.17 -0.04 3.06 3.18 1pysA1 PHE 245 HD2 -0.05 0.04 -0.05 -0.04 7.28 7.18 1pysA1 PHE 245 HE2 -0.39 -0.00 -0.09 -0.04 7.38 6.85 1pysA1 PHE 245 HZ -0.36 -0.03 -0.08 -0.04 7.32 6.80 1pysA1 GLY 246 H 0.01 0.44 -0.06 -0.55 8.43 8.28 1pysA1 GLY 246 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 1pysA1 GLY 246 HA3 0.05 0.10 0.81 -0.51 4.01 4.45 1pysA1 PRO 247 HA -0.00 0.12 0.52 -0.51 4.44 4.57 1pysA1 PRO 247 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 1pysA1 PRO 247 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1pysA1 PRO 247 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 1pysA1 PRO 247 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1pysA1 PRO 247 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 1pysA1 PRO 247 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 1pysA1 ASP 248 H 0.04 0.13 -0.15 -0.55 8.40 7.87 1pysA1 ASP 248 HA 0.08 0.15 0.64 -0.75 4.63 4.75 1pysA1 ASP 248 HB2 0.05 0.02 0.07 -0.04 2.71 2.81 1pysA1 ASP 248 HB3 0.09 -0.01 0.16 -0.04 2.70 2.90 1pysA1 SER 249 H 0.06 0.23 -0.81 -0.55 8.46 7.40 1pysA1 SER 249 HA 0.17 0.16 0.65 -0.75 4.49 4.72 1pysA1 SER 249 HB2 0.12 0.02 -0.27 -0.04 3.95 3.78 1pysA1 SER 249 HB3 0.04 0.08 -0.22 -0.04 3.93 3.79 1pysA1 LYS 250 H 0.24 0.22 0.27 -0.55 8.42 8.59 1pysA1 LYS 250 HA 0.28 0.15 0.76 -0.75 4.32 4.76 1pysA1 LYS 250 HB2 0.35 0.04 -0.00 -0.04 1.87 2.22 1pysA1 LYS 250 HB3 0.19 0.09 -0.04 -0.04 1.79 1.98 1pysA1 LYS 250 HG2 0.09 0.12 -0.13 -0.04 1.46 1.51 1pysA1 LYS 250 HG3 -0.04 -0.12 0.08 -0.04 1.46 1.34 1pysA1 LYS 250 HD2 -0.85 -0.03 -0.06 -0.04 1.69 0.71 1pysA1 LYS 250 HD3 0.09 -0.01 -0.08 -0.04 1.68 1.64 1pysA1 LYS 250 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 1pysA1 LYS 250 HE3 -0.13 0.06 -0.09 -0.04 2.99 2.80 1pysA1 VAL 251 H 0.40 0.17 0.18 -0.55 8.24 8.43 1pysA1 VAL 251 HA 0.55 0.28 1.17 -0.75 4.13 5.37 1pysA1 VAL 251 HB 0.28 -0.01 -0.00 -0.04 2.12 2.35 1pysA1 VAL 251 HG13 0.21 -0.00 -0.22 -0.04 0.97 0.91 1pysA1 VAL 251 HG23 0.41 -0.01 -0.11 -0.04 0.95 1.20 1pysA1 ARG 252 H 0.18 0.61 0.38 -0.55 8.46 9.07 1pysA1 ARG 252 HA 0.06 0.12 0.85 -0.75 4.34 4.61 1pysA1 ARG 252 HB2 -1.22 0.02 -0.25 -0.04 1.90 0.41 1pysA1 ARG 252 HB3 -0.60 -0.07 0.02 -0.04 1.80 1.11 1pysA1 ARG 252 HG2 -0.25 0.06 -0.07 -0.04 1.67 1.37 1pysA1 ARG 252 HG3 -0.37 0.03 0.01 -0.04 1.67 1.29 1pysA1 ARG 252 HD2 -0.49 0.01 -0.07 -0.04 3.22 2.63 1pysA1 ARG 252 HD3 -1.52 -0.01 -0.11 -0.04 3.22 1.54 1pysA1 PHE 253 H 0.22 0.20 0.19 -0.55 8.34 8.39 1pysA1 PHE 253 HA 0.08 0.40 1.14 -0.75 4.62 5.48 1pysA1 PHE 253 HB2 0.02 -0.03 0.07 -0.04 3.15 3.16 1pysA1 PHE 253 HB3 0.05 0.02 -0.08 -0.04 3.06 3.00 1pysA1 PHE 253 HD2 0.08 -0.03 -0.28 -0.04 7.28 7.00 1pysA1 PHE 253 HE2 0.03 0.00 -0.22 -0.04 7.38 7.15 1pysA1 PHE 253 HZ -0.19 0.02 -0.21 -0.04 7.32 6.90 1pysA1 GLN 254 H 0.09 0.54 0.39 -0.55 8.47 8.94 1pysA1 GLN 254 HE21 -0.10 -0.01 -0.06 -0.04 6.97 6.76 1pysA1 GLN 254 HE22 -0.11 0.01 -0.06 -0.04 7.69 7.48 1pysA1 GLN 254 HA 0.05 0.17 0.87 -0.75 4.36 4.70 1pysA1 GLN 254 HB2 -0.01 -0.04 -0.00 -0.04 2.15 2.05 1pysA1 GLN 254 HB3 -0.00 0.09 0.07 -0.04 2.02 2.13 1pysA1 GLN 254 HG2 -0.04 0.03 0.00 -0.04 2.40 2.35 1pysA1 GLN 254 HG3 -0.06 -0.05 -0.52 -0.04 2.39 1.71 1pysA1 PRO 255 HA 0.09 0.23 0.68 -0.51 4.44 4.93 1pysA1 PRO 255 HB2 0.03 -0.00 0.07 -0.04 2.28 2.35 1pysA1 PRO 255 HB3 0.06 0.03 0.14 -0.04 2.02 2.21 1pysA1 PRO 255 HG2 0.03 0.03 0.11 -0.04 2.03 2.17 1pysA1 PRO 255 HG3 0.05 0.04 0.11 -0.04 2.03 2.19 1pysA1 PRO 255 HD2 0.02 0.10 0.24 -0.04 3.68 4.01 1pysA1 PRO 255 HD3 0.04 0.14 0.27 -0.04 3.65 4.05 1pysA1 VAL 256 H 0.09 0.39 0.08 -0.55 8.24 8.25 1pysA1 VAL 256 HA 0.01 0.11 0.52 -0.75 4.13 4.02 1pysA1 VAL 256 HB 0.03 0.05 -0.36 -0.04 2.12 1.80 1pysA1 VAL 256 HG13 0.06 -0.01 -0.41 -0.04 0.97 0.58 1pysA1 VAL 256 HG23 -0.11 -0.03 0.07 -0.04 0.95 0.84 1pysA1 TYR 257 H -0.09 0.18 0.12 -0.55 8.29 7.96 1pysA1 TYR 257 HA -0.06 0.21 1.00 -0.75 4.56 4.95 1pysA1 TYR 257 HB2 -0.06 0.01 -0.05 -0.04 3.06 2.92 1pysA1 TYR 257 HB3 -0.15 -0.01 0.10 -0.04 2.98 2.88 1pysA1 TYR 257 HD2 -0.05 0.01 -0.07 -0.04 7.15 7.00 1pysA1 TYR 257 HE2 0.09 0.00 -0.08 -0.04 6.85 6.81 1pysA1 PHE 258 H -0.43 0.38 0.20 -0.55 8.34 7.94 1pysA1 PHE 258 HA -0.52 0.17 0.65 -0.75 4.62 4.16 1pysA1 PHE 258 HB2 -0.43 0.02 -0.02 -0.04 3.15 2.67 1pysA1 PHE 258 HB3 -1.16 -0.08 -0.08 -0.04 3.06 1.70 1pysA1 PHE 258 HD2 -0.05 -0.01 -0.08 -0.04 7.28 7.09 1pysA1 PHE 258 HE2 0.08 0.03 -0.02 -0.04 7.38 7.42 1pysA1 PHE 258 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.25 1pysA1 PRO 259 HA -0.10 0.08 0.40 -0.51 4.44 4.32 1pysA1 PRO 259 HB2 0.23 0.17 -0.11 -0.04 2.28 2.53 1pysA1 PRO 259 HB3 0.07 0.16 0.09 -0.04 2.02 2.29 1pysA1 PRO 259 HG2 0.43 0.04 0.02 -0.04 2.03 2.48 1pysA1 PRO 259 HG3 0.16 -0.03 0.05 -0.04 2.03 2.16 1pysA1 PRO 259 HD2 0.38 0.12 0.13 -0.04 3.68 4.27 1pysA1 PRO 259 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 1pysA1 PHE 260 H -0.63 0.02 -0.40 -0.55 8.34 6.78 1pysA1 PHE 260 HA -0.04 0.19 0.63 -0.75 4.62 4.64 1pysA1 PHE 260 HB2 -0.07 -0.07 0.09 -0.04 3.15 3.06 1pysA1 PHE 260 HB3 -0.07 0.15 -0.11 -0.04 3.06 3.00 1pysA1 PHE 260 HD2 -0.01 0.08 -0.10 -0.04 7.28 7.20 1pysA1 PHE 260 HE2 0.13 -0.00 -0.08 -0.04 7.38 7.38 1pysA1 PHE 260 HZ 0.27 -0.01 -0.07 -0.04 7.32 7.47 1pysA1 VAL 261 H -0.05 0.48 -0.28 -0.55 8.24 7.85 1pysA1 VAL 261 HA 0.11 0.16 0.61 -0.75 4.13 4.26 1pysA1 VAL 261 HB 0.09 0.11 -0.10 -0.04 2.12 2.18 1pysA1 VAL 261 HG13 0.08 -0.01 -0.56 -0.04 0.97 0.44 1pysA1 VAL 261 HG23 -0.08 -0.04 -0.20 -0.04 0.95 0.58 1pysA1 GLU 262 H 0.09 0.76 0.10 -0.55 8.60 9.00 1pysA1 GLU 262 HA 0.11 -0.10 0.40 -0.75 4.29 3.95 1pysA1 GLU 262 HB2 0.23 0.14 -0.20 -0.04 2.09 2.22 1pysA1 GLU 262 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.97 1pysA1 GLU 262 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1pysA1 GLU 262 HG3 0.06 -0.00 -0.09 -0.04 2.34 2.27 1pysA1 PRO 263 HA 0.09 0.10 0.42 -0.51 4.44 4.53 1pysA1 PRO 263 HB2 0.08 -0.04 0.03 -0.04 2.28 2.30 1pysA1 PRO 263 HB3 0.07 0.07 0.15 -0.04 2.02 2.28 1pysA1 PRO 263 HG2 0.04 -0.01 0.13 -0.04 2.03 2.16 1pysA1 PRO 263 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 1pysA1 PRO 263 HD2 0.06 0.01 0.44 -0.04 3.68 4.15 1pysA1 PRO 263 HD3 0.04 0.18 0.18 -0.04 3.65 4.02 1pysA1 GLY 264 H 0.11 0.29 0.31 -0.55 8.43 8.60 1pysA1 GLY 264 HA2 0.16 0.17 0.99 -0.51 4.01 4.83 1pysA1 GLY 264 HA3 0.16 0.13 0.36 -0.51 4.01 4.15 1pysA1 ALA 265 H 0.26 0.53 0.40 -0.55 8.40 9.04 1pysA1 ALA 265 HA 0.16 0.13 0.83 -0.75 4.34 4.70 1pysA1 ALA 265 HB3 0.32 -0.01 -0.19 -0.04 1.41 1.49 1pysA1 GLN 266 H 0.09 0.63 0.39 -0.55 8.47 9.04 1pysA1 GLN 266 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.84 1pysA1 GLN 266 HE22 -0.03 -0.03 -0.08 -0.04 7.69 7.50 1pysA1 GLN 266 HA -0.00 0.21 1.04 -0.75 4.36 4.85 1pysA1 GLN 266 HB2 -0.06 0.08 0.15 -0.04 2.15 2.27 1pysA1 GLN 266 HB3 0.04 -0.04 -0.03 -0.04 2.02 1.95 1pysA1 GLN 266 HG2 -0.00 0.02 0.00 -0.04 2.40 2.38 1pysA1 GLN 266 HG3 -0.06 -0.02 -0.17 -0.04 2.39 2.11 1pysA1 PHE 267 H -0.49 0.66 0.34 -0.55 8.34 8.29 1pysA1 PHE 267 HA -0.44 0.44 1.25 -0.75 4.62 5.12 1pysA1 PHE 267 HB2 -0.70 0.04 0.03 -0.04 3.15 2.48 1pysA1 PHE 267 HB3 -1.34 -0.04 -0.14 -0.04 3.06 1.50 1pysA1 PHE 267 HD2 -0.09 0.00 -0.36 -0.04 7.28 6.79 1pysA1 PHE 267 HE2 0.08 0.12 -0.14 -0.04 7.38 7.40 1pysA1 PHE 267 HZ 0.09 0.02 -0.18 -0.04 7.32 7.21 1pysA1 ALA 268 H -0.00 0.70 0.42 -0.55 8.40 8.97 1pysA1 ALA 268 HA 0.16 0.16 1.13 -0.75 4.34 5.04 1pysA1 ALA 268 HB3 0.08 -0.02 -0.16 -0.04 1.41 1.27 1pysA1 VAL 269 H 0.34 0.59 0.36 -0.55 8.24 8.98 1pysA1 VAL 269 HA 0.52 0.24 1.09 -0.75 4.13 5.23 1pysA1 VAL 269 HB 0.22 0.10 -0.06 -0.04 2.12 2.34 1pysA1 VAL 269 HG13 0.28 -0.01 -0.13 -0.04 0.97 1.07 1pysA1 VAL 269 HG23 0.15 0.01 -0.01 -0.04 0.95 1.05 1pysA1 TRP 270 H 0.27 0.72 0.32 -0.55 7.97 8.73 1pysA1 TRP 270 HE1 -0.22 0.03 -0.05 -0.04 10.20 9.92 1pysA1 TRP 270 HA -0.88 0.03 0.54 -0.75 4.62 3.55 1pysA1 TRP 270 HB2 -1.76 0.02 0.07 -0.04 3.23 1.51 1pysA1 TRP 270 HB3 -0.41 -0.27 0.35 -0.04 3.23 2.85 1pysA1 TRP 270 HD1 -0.22 0.24 0.06 -0.04 7.22 7.26 1pysA1 TRP 270 HE3 -1.95 -0.04 -0.27 -0.04 7.59 5.29 1pysA1 TRP 270 HZ2 -0.23 0.04 -0.09 -0.04 7.44 7.12 1pysA1 TRP 270 HZ3 -0.41 -0.10 -0.24 -0.04 7.13 6.34 1pysA1 TRP 270 HH2 -0.21 0.15 -0.30 -0.04 7.19 6.78 1pysA1 TRP 271 H -0.56 0.50 0.20 -0.55 7.97 7.56 1pysA1 TRP 271 HE1 -0.07 0.09 -0.03 -0.04 10.20 10.15 1pysA1 TRP 271 HA -0.83 0.19 0.69 -0.75 4.62 3.92 1pysA1 TRP 271 HB2 -0.94 0.03 0.05 -0.04 3.23 2.32 1pysA1 TRP 271 HB3 -0.66 0.14 0.25 -0.04 3.23 2.92 1pysA1 TRP 271 HD1 -0.56 0.12 0.03 -0.04 7.22 6.77 1pysA1 TRP 271 HE3 -0.29 0.05 -0.01 -0.04 7.59 7.29 1pysA1 TRP 271 HZ2 -0.07 0.06 -0.06 -0.04 7.44 7.34 1pysA1 TRP 271 HZ3 -0.12 0.02 0.01 -0.04 7.13 6.99 1pysA1 TRP 271 HH2 -0.07 0.03 0.00 -0.04 7.19 7.11 1pysA1 PRO 272 HA -0.96 0.03 0.32 -0.51 4.44 3.32 1pysA1 PRO 272 HB2 -0.14 0.01 -0.04 -0.04 2.28 2.07 1pysA1 PRO 272 HB3 -0.06 0.15 0.03 -0.04 2.02 2.11 1pysA1 PRO 272 HG2 -0.12 -0.02 0.06 -0.04 2.03 1.91 1pysA1 PRO 272 HG3 -0.03 0.07 -0.11 -0.04 2.03 1.93 1pysA1 PRO 272 HD2 -0.10 0.09 0.24 -0.04 3.68 3.86 1pysA1 PRO 272 HD3 -0.27 0.35 0.05 -0.04 3.65 3.75 1pysA1 GLU 273 H -0.65 0.17 -0.19 -0.55 8.60 7.37 1pysA1 GLU 273 HA -0.40 0.14 0.59 -0.75 4.29 3.86 1pysA1 GLU 273 HB2 -0.21 0.01 0.04 -0.04 2.09 1.89 1pysA1 GLU 273 HB3 -0.23 0.03 0.03 -0.04 1.99 1.78 1pysA1 GLU 273 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 1pysA1 GLU 273 HG3 -0.12 -0.00 0.00 -0.04 2.34 2.18 1pysA1 GLY 274 H -2.28 0.20 -0.21 -0.55 8.43 5.59 1pysA1 GLY 274 HA2 -1.27 0.17 0.75 -0.51 4.01 3.15 1pysA1 GLY 274 HA3 -3.03 -0.01 0.29 -0.51 4.01 0.75 1pysA1 GLY 275 H -1.06 0.10 -0.36 -0.55 8.43 6.57 1pysA1 GLY 275 HA2 -0.72 0.01 0.22 -0.51 4.01 3.01 1pysA1 GLY 275 HA3 -0.34 0.02 0.24 -0.51 4.01 3.42 1pysA1 LYS 276 H -1.04 0.30 -0.16 -0.55 8.42 6.97 1pysA1 LYS 276 HA 0.15 0.05 0.59 -0.75 4.32 4.35 1pysA1 LYS 276 HB2 0.10 -0.02 0.01 -0.04 1.87 1.91 1pysA1 LYS 276 HB3 -0.02 0.16 -0.16 -0.04 1.79 1.73 1pysA1 LYS 276 HG2 -0.23 0.21 -0.35 -0.04 1.46 1.06 1pysA1 LYS 276 HG3 0.09 -0.09 -0.24 -0.04 1.46 1.18 1pysA1 LYS 276 HD2 0.10 -0.03 -0.08 -0.04 1.69 1.64 1pysA1 LYS 276 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 1pysA1 LYS 276 HE2 0.22 0.06 -0.01 -0.04 2.99 3.22 1pysA1 LYS 276 HE3 0.42 -0.06 -0.06 -0.04 2.99 3.25 1pysA1 TRP 277 H 0.48 0.14 0.10 -0.55 7.97 8.14 1pysA1 TRP 277 HE1 -0.16 0.01 -0.08 -0.04 10.20 9.93 1pysA1 TRP 277 HA 0.28 0.16 0.60 -0.75 4.62 4.91 1pysA1 TRP 277 HB2 0.18 -0.01 0.10 -0.04 3.23 3.46 1pysA1 TRP 277 HB3 0.15 -0.01 -0.15 -0.04 3.23 3.19 1pysA1 TRP 277 HD1 0.17 0.01 -0.03 -0.04 7.22 7.33 1pysA1 TRP 277 HE3 0.23 -0.02 -0.66 -0.04 7.59 7.09 1pysA1 TRP 277 HZ2 -0.14 0.01 -0.13 -0.04 7.44 7.14 1pysA1 TRP 277 HZ3 0.21 0.13 -0.15 -0.04 7.13 7.28 1pysA1 TRP 277 HH2 0.10 0.03 -0.44 -0.04 7.19 6.84 1pysA1 LEU 278 H 0.31 0.72 0.36 -0.55 8.37 9.21 1pysA1 LEU 278 HA 0.13 0.16 0.89 -0.75 4.35 4.78 1pysA1 LEU 278 HB2 0.03 -0.02 0.19 -0.04 1.64 1.80 1pysA1 LEU 278 HB3 0.02 0.02 -0.07 -0.04 1.64 1.57 1pysA1 LEU 278 HG 0.09 0.08 -0.10 -0.04 1.64 1.67 1pysA1 LEU 278 HD13 -0.50 -0.00 -0.03 -0.04 0.93 0.36 1pysA1 LEU 278 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 1pysA1 GLU 279 H 0.07 0.20 0.12 -0.55 8.60 8.45 1pysA1 GLU 279 HA 0.01 0.08 0.66 -0.75 4.29 4.29 1pysA1 GLU 279 HB2 0.01 -0.00 0.20 -0.04 2.09 2.25 1pysA1 GLU 279 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 1pysA1 GLU 279 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1pysA1 GLU 279 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.29 1pysA1 LEU 280 H -0.07 0.46 0.50 -0.55 8.37 8.72 1pysA1 LEU 280 HA -0.03 0.15 0.86 -0.75 4.35 4.58 1pysA1 LEU 280 HB2 0.16 0.03 0.07 -0.04 1.64 1.86 1pysA1 LEU 280 HB3 0.19 -0.04 -0.08 -0.04 1.64 1.66 1pysA1 LEU 280 HG 0.21 0.01 -0.05 -0.04 1.64 1.77 1pysA1 LEU 280 HD13 0.33 -0.00 -0.10 -0.04 0.93 1.11 1pysA1 LEU 280 HD23 0.11 0.01 -0.10 -0.04 0.89 0.87 1pysA1 GLY 281 H -0.99 0.35 0.32 -0.55 8.43 7.56 1pysA1 GLY 281 HA2 -0.23 0.05 0.41 -0.51 4.01 3.73 1pysA1 GLY 281 HA3 -0.41 0.20 0.71 -0.51 4.01 3.99 1pysA1 GLY 282 H -0.07 0.37 0.38 -0.55 8.43 8.56 1pysA1 GLY 282 HA2 0.05 0.24 1.13 -0.51 4.01 4.92 1pysA1 GLY 282 HA3 0.02 0.02 0.42 -0.51 4.01 3.97 1pysA1 ALA 283 H 0.20 0.59 0.39 -0.55 8.40 9.03 1pysA1 ALA 283 HA 0.23 0.19 0.65 -0.75 4.34 4.65 1pysA1 ALA 283 HB3 0.47 0.01 -0.04 -0.04 1.41 1.81 1pysA1 GLY 284 H 0.25 0.59 0.40 -0.55 8.43 9.12 1pysA1 GLY 284 HA2 0.17 -0.03 0.22 -0.51 4.01 3.87 1pysA1 GLY 284 HA3 0.14 0.17 0.60 -0.51 4.01 4.41 1pysA1 MET 285 H 0.12 0.51 0.16 -0.55 8.47 8.71 1pysA1 MET 285 HA 0.20 0.14 0.98 -0.75 4.52 5.08 1pysA1 MET 285 HB2 0.09 0.16 -0.01 -0.04 2.15 2.36 1pysA1 MET 285 HB3 0.12 0.08 0.14 -0.04 2.03 2.33 1pysA1 MET 285 HG2 0.10 -0.06 0.01 -0.04 2.63 2.63 1pysA1 MET 285 HG3 0.08 -0.01 0.08 -0.04 2.56 2.67 1pysA1 MET 285 HE3 0.19 0.03 -0.19 -0.04 2.10 2.09 1pysA1 VAL 286 H 0.11 0.45 0.18 -0.55 8.24 8.43 1pysA1 VAL 286 HA -0.00 0.11 0.37 -0.75 4.13 3.86 1pysA1 VAL 286 HB -0.28 -0.03 -0.02 -0.04 2.12 1.75 1pysA1 VAL 286 HG13 -0.68 0.04 -0.14 -0.04 0.97 0.15 1pysA1 VAL 286 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.67 1pysA1 HIS 287 H 0.05 0.41 0.13 -0.55 8.41 8.46 1pysA1 HIS 287 HA 0.02 0.23 0.56 -0.75 4.63 4.69 1pysA1 HIS 287 HB2 0.03 -0.00 -0.47 -0.04 3.26 2.78 1pysA1 HIS 287 HB3 0.01 -0.10 -0.01 -0.04 3.20 3.06 1pysA1 HIS 287 HD2 0.07 0.08 -0.19 -0.04 6.97 6.88 1pysA1 HIS 287 HE1 0.07 -0.01 0.04 -0.04 7.75 7.81 1pysA1 PRO 288 HA 0.17 0.13 0.41 -0.51 4.44 4.65 1pysA1 PRO 288 HB2 0.03 -0.04 0.13 -0.04 2.28 2.35 1pysA1 PRO 288 HB3 0.07 0.07 0.12 -0.04 2.02 2.23 1pysA1 PRO 288 HG2 -0.16 0.04 0.13 -0.04 2.03 2.01 1pysA1 PRO 288 HG3 -0.02 0.11 0.16 -0.04 2.03 2.24 1pysA1 PRO 288 HD2 -1.28 0.08 0.24 -0.04 3.68 2.67 1pysA1 PRO 288 HD3 -0.25 0.35 0.32 -0.04 3.65 4.02 1pysA1 LYS 289 H 0.59 0.17 -0.20 -0.55 8.42 8.43 1pysA1 LYS 289 HA 0.16 0.06 0.42 -0.75 4.32 4.20 1pysA1 LYS 289 HB2 0.08 0.08 0.01 -0.04 1.87 1.99 1pysA1 LYS 289 HB3 0.09 0.02 0.09 -0.04 1.79 1.96 1pysA1 LYS 289 HG2 0.22 -0.05 -0.00 -0.04 1.46 1.59 1pysA1 LYS 289 HG3 0.36 0.04 0.05 -0.04 1.46 1.86 1pysA1 LYS 289 HD2 0.13 0.02 0.02 -0.04 1.69 1.81 1pysA1 LYS 289 HD3 0.08 0.03 0.02 -0.04 1.68 1.77 1pysA1 LYS 289 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 1pysA1 LYS 289 HE3 0.10 -0.02 0.01 -0.04 2.99 3.05 1pysA1 VAL 290 H 0.08 0.54 -0.37 -0.55 8.24 7.94 1pysA1 VAL 290 HA -0.04 0.24 0.57 -0.75 4.13 4.15 1pysA1 VAL 290 HB -0.28 0.13 0.07 -0.04 2.12 1.99 1pysA1 VAL 290 HG13 -0.18 -0.01 -0.14 -0.04 0.97 0.59 1pysA1 VAL 290 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1pysA1 PHE 291 H -0.01 0.38 -0.10 -0.55 8.34 8.05 1pysA1 PHE 291 HA -0.06 0.06 0.47 -0.75 4.62 4.34 1pysA1 PHE 291 HB2 0.08 0.12 0.16 -0.04 3.15 3.48 1pysA1 PHE 291 HB3 0.13 0.06 0.08 -0.04 3.06 3.29 1pysA1 PHE 291 HD2 -0.04 0.00 -0.05 -0.04 7.28 7.15 1pysA1 PHE 291 HE2 0.07 -0.01 -0.16 -0.04 7.38 7.24 1pysA1 PHE 291 HZ 0.06 -0.03 -0.27 -0.04 7.32 7.03 1pysA1 GLN 292 H 0.19 0.39 -0.21 -0.55 8.47 8.29 1pysA1 GLN 292 HE21 0.11 -0.05 -0.10 -0.04 6.97 6.89 1pysA1 GLN 292 HE22 0.13 0.09 -0.07 -0.04 7.69 7.79 1pysA1 GLN 292 HA 0.15 0.02 0.35 -0.75 4.36 4.14 1pysA1 GLN 292 HB2 0.12 0.07 0.11 -0.04 2.15 2.42 1pysA1 GLN 292 HB3 0.11 -0.03 0.00 -0.04 2.02 2.06 1pysA1 GLN 292 HG2 0.11 -0.03 0.02 -0.04 2.40 2.46 1pysA1 GLN 292 HG3 0.16 0.06 0.03 -0.04 2.39 2.60 1pysA1 ALA 293 H 0.09 0.39 -0.34 -0.55 8.40 8.00 1pysA1 ALA 293 HA 0.14 -0.00 0.38 -0.75 4.34 4.10 1pysA1 ALA 293 HB3 0.02 0.05 0.15 -0.04 1.41 1.59 1pysA1 VAL 294 H 0.06 0.44 -0.27 -0.55 8.24 7.92 1pysA1 VAL 294 HA 0.06 0.02 0.33 -0.75 4.13 3.78 1pysA1 VAL 294 HB -0.06 0.08 0.20 -0.04 2.12 2.30 1pysA1 VAL 294 HG13 -0.28 -0.01 -0.24 -0.04 0.97 0.40 1pysA1 VAL 294 HG23 -0.11 0.04 0.02 -0.04 0.95 0.86 1pysA1 ASP 295 H 0.14 0.62 -0.05 -0.55 8.40 8.56 1pysA1 ASP 295 HA 0.18 0.06 0.31 -0.75 4.63 4.43 1pysA1 ASP 295 HB2 0.16 0.14 0.15 -0.04 2.71 3.12 1pysA1 ASP 295 HB3 0.12 0.02 0.00 -0.04 2.70 2.80 1pysA1 ALA 296 H 0.14 0.61 -0.08 -0.55 8.40 8.52 1pysA1 ALA 296 HA 0.09 -0.02 0.38 -0.75 4.34 4.03 1pysA1 ALA 296 HB3 0.12 0.01 0.12 -0.04 1.41 1.61 1pysA1 TYR 297 H 0.27 0.60 -0.34 -0.55 8.29 8.27 1pysA1 TYR 297 HA 0.06 -0.02 0.51 -0.75 4.56 4.35 1pysA1 TYR 297 HB2 0.24 0.00 0.10 -0.04 3.06 3.36 1pysA1 TYR 297 HB3 0.17 0.20 0.12 -0.04 2.98 3.42 1pysA1 TYR 297 HD2 0.09 0.05 -0.18 -0.04 7.15 7.08 1pysA1 TYR 297 HE2 -0.09 -0.05 -0.04 -0.04 6.85 6.64 1pysA1 ARG 298 H 0.22 0.44 -0.11 -0.55 8.46 8.46 1pysA1 ARG 298 HA 0.18 0.03 0.47 -0.75 4.34 4.26 1pysA1 ARG 298 HB2 0.13 0.03 0.08 -0.04 1.90 2.10 1pysA1 ARG 298 HB3 0.11 0.03 -0.10 -0.04 1.80 1.80 1pysA1 ARG 298 HG2 0.18 0.03 0.07 -0.04 1.67 1.90 1pysA1 ARG 298 HG3 0.19 0.11 -0.20 -0.04 1.67 1.72 1pysA1 ARG 298 HD2 0.35 -0.17 -0.05 -0.04 3.22 3.31 1pysA1 ARG 298 HD3 0.18 -0.02 -0.00 -0.04 3.22 3.33 1pysA1 GLU 299 H 0.08 0.73 -0.04 -0.55 8.60 8.82 1pysA1 GLU 299 HA 0.02 0.20 0.40 -0.75 4.29 4.16 1pysA1 GLU 299 HB2 0.04 0.08 0.15 -0.04 2.09 2.32 1pysA1 GLU 299 HB3 0.02 -0.07 0.03 -0.04 1.99 1.92 1pysA1 GLU 299 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 1pysA1 GLU 299 HG3 0.06 0.07 -0.02 -0.04 2.34 2.41 1pysA1 ARG 300 H -0.04 0.38 -0.32 -0.55 8.46 7.94 1pysA1 ARG 300 HA -0.08 -0.03 0.32 -0.75 4.34 3.80 1pysA1 ARG 300 HB2 -0.14 0.03 0.17 -0.04 1.90 1.92 1pysA1 ARG 300 HB3 -0.36 0.18 0.19 -0.04 1.80 1.77 1pysA1 ARG 300 HG2 -0.30 -0.01 -0.05 -0.04 1.67 1.26 1pysA1 ARG 300 HG3 -0.15 -0.03 0.08 -0.04 1.67 1.53 1pysA1 ARG 300 HD2 -0.18 -0.06 0.01 -0.04 3.22 2.96 1pysA1 ARG 300 HD3 -0.13 -0.01 0.02 -0.04 3.22 3.06 1pysA1 LEU 301 H -0.10 0.41 -0.37 -0.55 8.37 7.77 1pysA1 LEU 301 HA -0.08 0.05 0.60 -0.75 4.35 4.17 1pysA1 LEU 301 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 1pysA1 LEU 301 HB3 0.00 -0.04 0.15 -0.04 1.64 1.71 1pysA1 LEU 301 HG -0.06 -0.05 0.02 -0.04 1.64 1.50 1pysA1 LEU 301 HD13 -0.48 0.04 -0.04 -0.04 0.93 0.40 1pysA1 LEU 301 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 1pysA1 GLY 302 H -0.02 0.48 -0.45 -0.55 8.43 7.88 1pysA1 GLY 302 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.75 1pysA1 GLY 302 HA3 -0.01 0.03 0.58 -0.51 4.01 4.10 1pysA1 LEU 303 H 0.02 0.51 -0.09 -0.55 8.37 8.26 1pysA1 LEU 303 HA 0.01 0.12 0.67 -0.75 4.35 4.39 1pysA1 LEU 303 HB2 0.06 -0.07 0.02 -0.04 1.64 1.61 1pysA1 LEU 303 HB3 0.03 0.08 0.04 -0.04 1.64 1.75 1pysA1 LEU 303 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 1pysA1 LEU 303 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1pysA1 LEU 303 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.73 1pysA1 PRO 304 HA 0.02 0.07 0.57 -0.51 4.44 4.60 1pysA1 PRO 304 HB2 0.01 0.07 0.04 -0.04 2.28 2.36 1pysA1 PRO 304 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1pysA1 PRO 304 HG2 0.00 0.03 -0.01 -0.04 2.03 2.02 1pysA1 PRO 304 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.03 1pysA1 PRO 304 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1pysA1 PRO 304 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 1pysA1 PRO 305 HA 0.11 0.08 0.56 -0.51 4.44 4.68 1pysA1 PRO 305 HB2 0.07 -0.09 -0.02 -0.04 2.28 2.20 1pysA1 PRO 305 HB3 0.07 0.05 0.06 -0.04 2.02 2.17 1pysA1 PRO 305 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1pysA1 PRO 305 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1pysA1 PRO 305 HD2 0.02 0.08 0.21 -0.04 3.68 3.94 1pysA1 PRO 305 HD3 0.03 0.16 0.17 -0.04 3.65 3.97 1pysA1 ALA 306 H 0.17 0.05 0.19 -0.55 8.40 8.26 1pysA1 ALA 306 HA -0.12 0.21 0.94 -0.75 4.34 4.61 1pysA1 ALA 306 HB3 -0.23 0.07 0.02 -0.04 1.41 1.22 1pysA1 TYR 307 H 0.18 0.02 0.10 -0.55 8.29 8.04 1pysA1 TYR 307 HA -0.24 0.24 0.86 -0.75 4.56 4.68 1pysA1 TYR 307 HB2 -0.02 0.03 0.15 -0.04 3.06 3.18 1pysA1 TYR 307 HB3 -0.68 0.01 0.15 -0.04 2.98 2.42 1pysA1 TYR 307 HD2 -0.16 -0.11 -0.01 -0.04 7.15 6.82 1pysA1 TYR 307 HE2 0.15 0.11 -0.04 -0.04 6.85 7.02 1pysA1 ARG 308 H -0.08 0.18 -0.43 -0.55 8.46 7.58 1pysA1 ARG 308 HA 0.01 0.17 0.54 -0.75 4.34 4.31 1pysA1 ARG 308 HB2 -0.02 0.01 -0.00 -0.04 1.90 1.85 1pysA1 ARG 308 HB3 -0.01 0.04 -0.05 -0.04 1.80 1.73 1pysA1 ARG 308 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1pysA1 ARG 308 HG3 0.03 0.02 0.01 -0.04 1.67 1.70 1pysA1 ARG 308 HD2 0.05 -0.12 -0.15 -0.04 3.22 2.95 1pysA1 ARG 308 HD3 0.04 0.05 -0.06 -0.04 3.22 3.21 1pysA1 GLY 309 H -0.09 0.11 -0.04 -0.55 8.43 7.86 1pysA1 GLY 309 HA2 -0.03 0.28 0.90 -0.51 4.01 4.65 1pysA1 GLY 309 HA3 -0.04 -0.02 0.34 -0.51 4.01 3.78 1pysA1 VAL 310 H -0.18 0.18 -0.50 -0.55 8.24 7.20 1pysA1 VAL 310 HA -0.09 0.14 0.82 -0.75 4.13 4.24 1pysA1 VAL 310 HB -0.19 0.01 0.08 -0.04 2.12 1.98 1pysA1 VAL 310 HG13 -0.23 -0.02 -0.16 -0.04 0.97 0.52 1pysA1 VAL 310 HG23 -0.54 -0.01 -0.15 -0.04 0.95 0.21 1pysA1 THR 311 H -0.03 0.48 0.37 -0.55 8.28 8.56 1pysA1 THR 311 HA 0.21 0.21 0.74 -0.75 4.39 4.79 1pysA1 THR 311 HB 0.14 -0.03 0.24 -0.04 4.32 4.63 1pysA1 THR 311 HG23 0.08 -0.00 -0.02 -0.04 1.22 1.23 1pysA1 GLY 312 H 0.22 0.30 0.26 -0.55 8.43 8.67 1pysA1 GLY 312 HA2 0.04 0.07 0.53 -0.51 4.01 4.14 1pysA1 GLY 312 HA3 0.17 0.10 0.57 -0.51 4.01 4.34 1pysA1 PHE 313 H -0.29 0.53 0.40 -0.55 8.34 8.43 1pysA1 PHE 313 HA 0.10 0.17 1.18 -0.75 4.62 5.32 1pysA1 PHE 313 HB2 0.16 0.07 0.09 -0.04 3.15 3.42 1pysA1 PHE 313 HB3 0.12 -0.07 -0.18 -0.04 3.06 2.89 1pysA1 PHE 313 HD2 0.23 -0.00 -0.36 -0.04 7.28 7.10 1pysA1 PHE 313 HE2 0.33 0.00 -0.17 -0.04 7.38 7.50 1pysA1 PHE 313 HZ 0.28 0.08 -0.11 -0.04 7.32 7.53 1pysA1 ALA 314 H 0.34 0.60 0.40 -0.55 8.40 9.20 1pysA1 ALA 314 HA 0.11 0.20 0.70 -0.75 4.34 4.60 1pysA1 ALA 314 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1pysA1 PHE 315 H -0.31 0.48 0.36 -0.55 8.34 8.31 1pysA1 PHE 315 HA 0.18 0.21 0.85 -0.75 4.62 5.11 1pysA1 PHE 315 HB2 0.35 0.11 0.14 -0.04 3.15 3.71 1pysA1 PHE 315 HB3 0.22 -0.04 -0.04 -0.04 3.06 3.16 1pysA1 PHE 315 HD2 0.25 0.00 -0.29 -0.04 7.28 7.20 1pysA1 PHE 315 HE2 -0.05 0.04 -0.19 -0.04 7.38 7.14 1pysA1 PHE 315 HZ -1.49 0.06 -0.16 -0.04 7.32 5.69 1pysA1 GLY 316 H 0.38 0.57 0.34 -0.55 8.43 9.18 1pysA1 GLY 316 HA2 0.06 0.25 0.95 -0.51 4.01 4.76 1pysA1 GLY 316 HA3 0.06 -0.05 0.33 -0.51 4.01 3.84 1pysA1 LEU 317 H 0.15 0.59 0.38 -0.55 8.37 8.94 1pysA1 LEU 317 HA 0.10 0.16 0.84 -0.75 4.35 4.69 1pysA1 LEU 317 HB2 0.15 0.09 0.11 -0.04 1.64 1.96 1pysA1 LEU 317 HB3 0.30 0.04 -0.11 -0.04 1.64 1.83 1pysA1 LEU 317 HG 0.30 0.06 -0.01 -0.04 1.64 1.94 1pysA1 LEU 317 HD13 0.15 -0.01 -0.22 -0.04 0.93 0.81 1pysA1 LEU 317 HD23 0.38 0.00 -0.15 -0.04 0.89 1.08 1pysA1 GLY 318 H 0.06 0.36 0.28 -0.55 8.43 8.58 1pysA1 GLY 318 HA2 0.12 0.14 0.89 -0.51 4.01 4.65 1pysA1 GLY 318 HA3 0.05 0.02 0.41 -0.51 4.01 3.98 1pysA1 VAL 319 H 0.09 0.63 0.40 -0.55 8.24 8.81 1pysA1 VAL 319 HA 0.00 0.19 0.58 -0.75 4.13 4.15 1pysA1 VAL 319 HB 0.00 -0.04 0.10 -0.04 2.12 2.14 1pysA1 VAL 319 HG13 -0.10 0.02 -0.14 -0.04 0.97 0.70 1pysA1 VAL 319 HG23 0.04 0.03 -0.19 -0.04 0.95 0.80 1pysA1 GLU 320 H -0.00 0.16 0.14 -0.55 8.60 8.35 1pysA1 GLU 320 HA -0.32 0.05 0.32 -0.75 4.29 3.58 1pysA1 GLU 320 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.17 1pysA1 GLU 320 HB3 0.04 0.09 -0.02 -0.04 1.99 2.06 1pysA1 GLU 320 HG2 0.05 0.09 0.07 -0.04 2.34 2.51 1pysA1 GLU 320 HG3 -0.85 0.00 0.08 -0.04 2.34 1.53 1pysA1 ARG 321 H -0.03 0.04 -0.32 -0.55 8.46 7.60 1pysA1 ARG 321 HA -0.01 0.06 0.29 -0.75 4.34 3.92 1pysA1 ARG 321 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.87 1pysA1 ARG 321 HB3 -0.02 0.09 0.05 -0.04 1.80 1.89 1pysA1 ARG 321 HG2 -0.04 0.03 -0.15 -0.04 1.67 1.47 1pysA1 ARG 321 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 1pysA1 ARG 321 HD2 -0.04 -0.07 0.09 -0.04 3.22 3.17 1pysA1 ARG 321 HD3 -0.02 0.09 0.08 -0.04 3.22 3.33 1pysA1 LEU 322 H -0.03 0.23 -0.30 -0.55 8.37 7.73 1pysA1 LEU 322 HA -0.08 0.06 0.40 -0.75 4.35 3.98 1pysA1 LEU 322 HB2 -0.05 0.11 0.23 -0.04 1.64 1.88 1pysA1 LEU 322 HB3 -0.12 0.01 -0.02 -0.04 1.64 1.47 1pysA1 LEU 322 HG -0.07 0.01 -0.02 -0.04 1.64 1.52 1pysA1 LEU 322 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 1pysA1 LEU 322 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 1pysA1 ALA 323 H -0.07 0.56 0.04 -0.55 8.40 8.38 1pysA1 ALA 323 HA -0.17 0.02 0.27 -0.75 4.34 3.71 1pysA1 ALA 323 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.37 1pysA1 MET 324 H 0.09 0.66 -0.39 -0.55 8.47 8.28 1pysA1 MET 324 HA 0.25 -0.07 0.59 -0.75 4.52 4.53 1pysA1 MET 324 HB2 0.07 0.09 0.16 -0.04 2.15 2.42 1pysA1 MET 324 HB3 0.08 0.17 0.07 -0.04 2.03 2.30 1pysA1 MET 324 HG2 0.25 -0.06 -0.07 -0.04 2.63 2.71 1pysA1 MET 324 HG3 0.42 0.02 -0.04 -0.04 2.56 2.92 1pysA1 MET 324 HE3 -0.05 0.01 -0.25 -0.04 2.10 1.77 1pysA1 LEU 325 H -0.04 0.51 0.11 -0.55 8.37 8.40 1pysA1 LEU 325 HA -0.07 0.03 0.34 -0.75 4.35 3.90 1pysA1 LEU 325 HB2 -0.31 -0.03 0.13 -0.04 1.64 1.39 1pysA1 LEU 325 HB3 -0.14 0.01 0.17 -0.04 1.64 1.64 1pysA1 LEU 325 HG -0.22 0.09 0.03 -0.04 1.64 1.50 1pysA1 LEU 325 HD13 -0.93 -0.01 -0.12 -0.04 0.93 -0.17 1pysA1 LEU 325 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.64 1pysA1 ARG 326 H -0.17 0.48 -0.41 -0.55 8.46 7.81 1pysA1 ARG 326 HA -0.19 0.16 0.79 -0.75 4.34 4.35 1pysA1 ARG 326 HB2 -0.31 -0.03 -0.04 -0.04 1.90 1.48 1pysA1 ARG 326 HB3 -0.45 0.00 -0.11 -0.04 1.80 1.20 1pysA1 ARG 326 HG2 -0.94 0.00 -0.31 -0.04 1.67 0.38 1pysA1 ARG 326 HG3 -0.30 0.02 0.00 -0.04 1.67 1.36 1pysA1 ARG 326 HD2 -0.38 -0.06 -0.10 -0.04 3.22 2.64 1pysA1 ARG 326 HD3 -0.47 -0.05 -0.09 -0.04 3.22 2.56 1pysA1 TYR 327 H -0.06 0.39 -0.04 -0.55 8.29 8.03 1pysA1 TYR 327 HA 0.09 0.18 0.84 -0.75 4.56 4.92 1pysA1 TYR 327 HB2 0.23 0.07 0.11 -0.04 3.06 3.43 1pysA1 TYR 327 HB3 0.40 -0.05 0.11 -0.04 2.98 3.40 1pysA1 TYR 327 HD2 0.08 0.04 0.02 -0.04 7.15 7.25 1pysA1 TYR 327 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1pysA1 GLY 328 H 0.10 0.31 -0.11 -0.55 8.43 8.18 1pysA1 GLY 328 HA2 0.09 0.03 0.22 -0.51 4.01 3.84 1pysA1 GLY 328 HA3 0.12 0.04 0.40 -0.51 4.01 4.06 1pysA1 ILE 329 H 0.19 0.33 0.12 -0.55 8.25 8.34 1pysA1 ILE 329 HA 0.22 0.16 0.69 -0.75 4.18 4.50 1pysA1 ILE 329 HB 0.18 -0.06 0.10 -0.04 1.89 2.07 1pysA1 ILE 329 HG12 0.62 0.03 -0.08 -0.04 1.49 2.02 1pysA1 ILE 329 HG13 0.43 0.08 -0.23 -0.04 1.21 1.46 1pysA1 ILE 329 HG23 -0.19 -0.05 -0.15 -0.04 0.93 0.50 1pysA1 ILE 329 HD13 0.26 -0.02 -0.09 -0.04 0.88 0.99 1pysA1 PRO 330 HA -0.02 0.12 0.44 -0.51 4.44 4.47 1pysA1 PRO 330 HB2 -0.05 -0.02 -0.02 -0.04 2.28 2.16 1pysA1 PRO 330 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1pysA1 PRO 330 HG2 -0.10 -0.11 0.12 -0.04 2.03 1.90 1pysA1 PRO 330 HG3 0.13 0.06 0.10 -0.04 2.03 2.28 1pysA1 PRO 330 HD2 0.21 0.03 0.29 -0.04 3.68 4.18 1pysA1 PRO 330 HD3 0.13 0.42 0.31 -0.04 3.65 4.46 1pysA1 ASP 331 H -0.48 0.15 -0.09 -0.55 8.40 7.43 1pysA1 ASP 331 HA -0.27 0.36 1.10 -0.75 4.63 5.07 1pysA1 ASP 331 HB2 -0.56 0.08 -0.04 -0.04 2.71 2.14 1pysA1 ASP 331 HB3 -1.74 -0.05 0.12 -0.04 2.70 0.99 1pysA1 ILE 332 H -0.15 0.73 0.18 -0.55 8.25 8.47 1pysA1 ILE 332 HA -0.02 0.06 0.23 -0.75 4.18 3.70 1pysA1 ILE 332 HB 0.01 0.14 0.02 -0.04 1.89 2.02 1pysA1 ILE 332 HG12 0.33 -0.05 0.02 -0.04 1.49 1.75 1pysA1 ILE 332 HG13 0.40 -0.01 0.02 -0.04 1.21 1.58 1pysA1 ILE 332 HG23 0.03 -0.02 -0.42 -0.04 0.93 0.47 1pysA1 ILE 332 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1pysA1 ARG 333 H -0.19 0.09 -0.56 -0.55 8.46 7.24 1pysA1 ARG 333 HA 0.08 0.09 0.39 -0.75 4.34 4.14 1pysA1 ARG 333 HB2 -0.08 0.01 -0.08 -0.04 1.90 1.71 1pysA1 ARG 333 HB3 0.03 0.03 0.03 -0.04 1.80 1.85 1pysA1 ARG 333 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 1pysA1 ARG 333 HG3 -0.03 0.00 -0.20 -0.04 1.67 1.40 1pysA1 ARG 333 HD2 0.01 0.04 -0.12 -0.04 3.22 3.11 1pysA1 ARG 333 HD3 0.00 -0.03 -0.40 -0.04 3.22 2.75 1pysA1 TYR 334 H -0.40 0.55 -0.38 -0.55 8.29 7.51 1pysA1 TYR 334 HA -0.38 0.08 0.46 -0.75 4.56 3.96 1pysA1 TYR 334 HB2 -1.06 0.09 0.08 -0.04 3.06 2.13 1pysA1 TYR 334 HB3 -2.19 -0.02 -0.02 -0.04 2.98 0.70 1pysA1 TYR 334 HD2 -0.35 0.00 -0.07 -0.04 7.15 6.69 1pysA1 TYR 334 HE2 -0.09 0.04 0.01 -0.04 6.85 6.77 1pysA1 PHE 335 H -0.33 0.27 -0.18 -0.55 8.34 7.55 1pysA1 PHE 335 HA 0.19 0.02 0.31 -0.75 4.62 4.38 1pysA1 PHE 335 HB2 0.09 0.14 0.17 -0.04 3.15 3.51 1pysA1 PHE 335 HB3 -0.00 -0.04 0.06 -0.04 3.06 3.04 1pysA1 PHE 335 HD2 0.07 0.06 0.08 -0.04 7.28 7.45 1pysA1 PHE 335 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1pysA1 PHE 335 HZ 0.09 0.07 -0.19 -0.04 7.32 7.25 1pysA1 PHE 336 H 0.33 0.19 -0.27 -0.55 8.34 8.04 1pysA1 PHE 336 HA 0.17 0.16 0.66 -0.75 4.62 4.86 1pysA1 PHE 336 HB2 0.12 0.01 0.08 -0.04 3.15 3.32 1pysA1 PHE 336 HB3 0.08 0.03 0.13 -0.04 3.06 3.26 1pysA1 PHE 336 HD2 0.10 0.03 0.04 -0.04 7.28 7.40 1pysA1 PHE 336 HE2 0.02 0.02 -0.10 -0.04 7.38 7.28 1pysA1 PHE 336 HZ -0.04 -0.01 -0.09 -0.04 7.32 7.14 1pysA1 GLY 337 H 0.15 0.28 -0.50 -0.55 8.43 7.82 1pysA1 GLY 337 HA2 0.11 0.06 0.43 -0.51 4.01 4.10 1pysA1 GLY 337 HA3 0.07 0.02 0.35 -0.51 4.01 3.94 1pysA1 GLY 338 H 0.17 0.20 -0.44 -0.55 8.43 7.82 1pysA1 GLY 338 HA2 0.15 0.01 0.23 -0.51 4.01 3.89 1pysA1 GLY 338 HA3 0.11 0.07 0.22 -0.51 4.01 3.90 1pysA1 ARG 339 H 0.09 0.11 -0.35 -0.55 8.46 7.76 1pysA1 ARG 339 HA 0.05 0.15 0.66 -0.75 4.34 4.45 1pysA1 ARG 339 HB2 -0.00 0.15 0.05 -0.04 1.90 2.06 1pysA1 ARG 339 HB3 0.02 -0.06 0.11 -0.04 1.80 1.83 1pysA1 ARG 339 HG2 0.02 -0.33 -0.12 -0.04 1.67 1.20 1pysA1 ARG 339 HG3 0.01 0.09 0.05 -0.04 1.67 1.78 1pysA1 ARG 339 HD2 -0.06 0.07 -0.01 -0.04 3.22 3.17 1pysA1 ARG 339 HD3 -0.05 -0.01 -0.08 -0.04 3.22 3.03 1pysA1 LEU 340 H 0.05 0.29 0.24 -0.55 8.37 8.40 1pysA1 LEU 340 HA 0.05 0.07 0.33 -0.75 4.35 4.04 1pysA1 LEU 340 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1pysA1 LEU 340 HB3 0.03 0.05 0.06 -0.04 1.64 1.73 1pysA1 LEU 340 HG 0.04 0.05 0.14 -0.04 1.64 1.83 1pysA1 LEU 340 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1pysA1 LEU 340 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1pysA1 LYS 341 H 0.03 0.09 -0.25 -0.55 8.42 7.74 1pysA1 LYS 341 HA -0.01 0.11 0.31 -0.75 4.32 3.98 1pysA1 LYS 341 HB2 0.00 -0.06 0.04 -0.04 1.87 1.81 1pysA1 LYS 341 HB3 -0.01 0.06 -0.13 -0.04 1.79 1.67 1pysA1 LYS 341 HG2 -0.01 0.02 0.01 -0.04 1.46 1.43 1pysA1 LYS 341 HG3 -0.02 0.05 0.06 -0.04 1.46 1.51 1pysA1 LYS 341 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 1pysA1 LYS 341 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1pysA1 LYS 341 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1pysA1 LYS 341 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1pysA1 PHE 342 H 0.13 0.35 -0.52 -0.55 8.34 7.74 1pysA1 PHE 342 HA -0.08 0.19 0.85 -0.75 4.62 4.82 1pysA1 PHE 342 HB2 -0.25 -0.03 0.05 -0.04 3.15 2.88 1pysA1 PHE 342 HB3 -0.08 0.11 0.18 -0.04 3.06 3.23 1pysA1 PHE 342 HD2 -0.07 0.02 -0.03 -0.04 7.28 7.17 1pysA1 PHE 342 HE2 0.02 0.01 -0.11 -0.04 7.38 7.26 1pysA1 PHE 342 HZ -0.32 -0.02 -0.09 -0.04 7.32 6.84 1pysA1 LEU 343 H 0.12 0.44 0.06 -0.55 8.37 8.44 1pysA1 LEU 343 HA -0.23 0.03 0.27 -0.75 4.35 3.67 1pysA1 LEU 343 HB2 0.02 0.03 -0.02 -0.04 1.64 1.63 1pysA1 LEU 343 HB3 -0.03 0.02 -0.11 -0.04 1.64 1.48 1pysA1 LEU 343 HG 0.17 0.06 -0.15 -0.04 1.64 1.68 1pysA1 LEU 343 HD13 0.11 -0.00 -0.13 -0.04 0.93 0.87 1pysA1 LEU 343 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1pysA1 GLU 344 H -0.04 0.57 -0.17 -0.55 8.60 8.42 1pysA1 GLU 344 HA -0.04 0.06 0.33 -0.75 4.29 3.89 1pysA1 GLU 344 HB2 -0.05 0.07 0.04 -0.04 2.09 2.11 1pysA1 GLU 344 HB3 -0.05 -0.01 -0.02 -0.04 1.99 1.87 1pysA1 GLU 344 HG2 -0.00 0.04 0.01 -0.04 2.34 2.34 1pysA1 GLU 344 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1pysA1 GLN 345 H -0.23 0.36 -0.49 -0.55 8.47 7.56 1pysA1 GLN 345 HE21 -0.03 -0.08 0.07 -0.04 6.97 6.89 1pysA1 GLN 345 HE22 -0.06 0.29 0.21 -0.04 7.69 8.09 1pysA1 GLN 345 HA -0.27 0.02 0.36 -0.75 4.36 3.73 1pysA1 GLN 345 HB2 -0.88 0.15 0.10 -0.04 2.15 1.47 1pysA1 GLN 345 HB3 -0.61 -0.03 0.10 -0.04 2.02 1.45 1pysA1 GLN 345 HG2 -0.20 -0.07 0.05 -0.04 2.40 2.14 1pysA1 GLN 345 HG3 -0.21 0.15 0.07 -0.04 2.39 2.36 1pysA1 PHE 346 H -0.15 0.47 -0.50 -0.55 8.34 7.62 1pysA1 PHE 346 HA -0.22 0.13 0.72 -0.75 4.62 4.50 1pysA1 PHE 346 HB2 -0.30 0.17 0.13 -0.04 3.15 3.11 1pysA1 PHE 346 HB3 -0.34 -0.04 0.17 -0.04 3.06 2.81 1pysA1 PHE 346 HD2 -0.59 0.08 0.03 -0.04 7.28 6.75 1pysA1 PHE 346 HE2 -1.01 0.02 -0.08 -0.04 7.38 6.27 1pysA1 PHE 346 HZ -0.14 -0.02 -0.07 -0.04 7.32 7.05 1pysA1 LYS 347 H -0.11 0.42 -0.41 -0.55 8.42 7.77 1pysA1 LYS 347 HA -0.02 -0.01 0.55 -0.75 4.32 4.08 1pysA1 LYS 347 HB2 -0.06 0.06 0.17 -0.04 1.87 2.00 1pysA1 LYS 347 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 1pysA1 LYS 347 HG2 -0.01 0.22 0.12 -0.04 1.46 1.74 1pysA1 LYS 347 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 1pysA1 LYS 347 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1pysA1 LYS 347 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1pysA1 LYS 347 HE2 0.01 0.33 -0.15 -0.04 2.99 3.14 1pysA1 LYS 347 HE3 0.01 -0.16 -0.06 -0.04 2.99 2.73 1pysA1 GLY 348 H -0.08 0.16 -0.06 -0.55 8.43 7.91 1pysA1 GLY 348 HA2 -0.03 0.07 0.32 -0.51 4.01 3.87 1pysA1 GLY 348 HA3 -0.05 0.01 0.29 -0.51 4.01 3.76 1pysA1 VAL 349 H -0.04 0.13 -0.68 -0.55 8.24 7.10 1pysA1 VAL 349 HA 0.00 0.06 0.46 -0.75 4.13 3.89 1pysA1 VAL 349 HB -0.06 0.08 0.15 -0.04 2.12 2.24 1pysA1 VAL 349 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.94 1pysA1 VAL 349 HG23 -0.06 -0.01 -0.00 -0.04 0.95 0.84 1pysA1 LEU 350 H -0.01 0.57 0.05 -0.55 8.37 8.44 1pysA1 LEU 350 HA -0.00 0.05 0.16 -0.75 4.35 3.80 1pysA1 LEU 350 HB2 0.01 0.14 -0.04 -0.04 1.64 1.71 1pysA1 LEU 350 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 1pysA1 LEU 350 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 1pysA1 LEU 350 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1pysA1 LEU 350 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.64