============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TRP 11 1.040 66.078 36.101 23.120 -99.200 -91.000 TRP6 11 1.020 65.355 37.134 21.104 -99.200 -91.000 TYR 16 0.840 58.235 42.549 14.544 -99.200 -91.000 TYR 27 0.840 48.593 59.506 28.779 -99.200 -91.000 TYR 34 0.840 41.992 62.654 44.141 -99.200 -91.000 TRP 36 1.040 44.230 58.573 45.652 -99.200 -91.000 TRP6 36 1.020 42.995 56.821 46.648 -99.200 -91.000 TYR 40 0.840 49.949 47.221 47.431 -99.200 -91.000 PHE 41 1.000 49.064 51.292 44.105 -99.200 -91.000 PHE 42 1.000 53.707 58.083 44.584 -99.200 -91.000 PHE 46 1.000 46.076 62.204 35.234 -99.200 -91.000 HIS 63 0.900 40.888 57.337 23.883 -99.200 -91.000 TYR 64 0.840 41.468 49.769 26.226 -99.200 -91.000 PHE 69 1.000 50.802 59.271 37.069 -99.200 -91.000 HIS 70 0.900 49.008 51.938 40.067 -99.200 -91.000 PHE 71 1.000 55.349 56.700 40.183 -99.200 -91.000 HIS 72 0.900 52.803 48.425 41.883 -99.200 -91.000 TRP 73 1.040 58.186 52.396 47.303 -99.200 -91.000 TRP6 73 1.020 56.086 53.352 46.711 -99.200 -91.000 TRP 79 1.040 63.638 44.252 47.082 -99.200 -91.000 TRP6 79 1.020 65.565 43.878 48.389 -99.200 -91.000 HIS 83 0.900 54.976 43.190 34.426 -99.200 -91.000 HIS 88 0.900 67.789 44.403 36.479 -99.200 -91.000 TYR 90 0.840 64.777 47.447 35.039 -99.200 -91.000 HIS 95 0.900 52.170 48.777 37.311 -99.200 -91.000 HIS 98 0.900 46.349 54.164 29.797 -99.200 -91.000 TRP 99 1.040 37.919 54.363 32.018 -99.200 -91.000 TRP6 99 1.020 35.678 54.238 31.276 -99.200 -91.000 TYR 104 0.840 33.900 46.310 30.468 -99.200 -91.000 TYR 107 0.840 39.445 52.778 37.077 -99.200 -91.000 PHE 123 1.000 60.320 46.927 33.333 -99.200 -91.000 HIS 129 0.900 65.909 65.989 39.741 -99.200 -91.000 HIS 130 0.900 61.783 61.684 34.531 -99.200 -91.000 HIS 145 0.900 50.345 60.114 58.989 -99.200 -91.000 PHE 155 1.000 53.105 64.697 36.110 -99.200 -91.000 TYR 167 0.840 53.946 47.964 22.355 -99.200 -91.000 TRP 168 1.040 59.006 42.385 25.688 -99.200 -91.000 TRP6 168 1.020 60.440 43.760 26.970 -99.200 -91.000 TYR 170 0.840 51.737 40.154 30.529 -99.200 -91.000 TRP 185 1.040 49.528 43.680 32.807 -99.200 -91.000 TRP6 185 1.020 50.537 45.401 34.111 -99.200 -91.000 PHE 202 1.000 58.507 57.089 44.082 -99.200 -91.000 PHE 207 1.000 52.672 49.051 53.235 -99.200 -91.000 TYR 221 0.840 58.259 43.302 45.483 -99.200 -91.000 PHE 236 1.000 61.202 44.882 21.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dmyA1 GLY 25 HA2 0.01 -0.05 0.14 -0.51 4.01 3.60 1dmyA1 GLY 25 HA3 0.02 -0.09 0.16 -0.51 4.01 3.59 1dmyA1 THR 26 H 0.03 0.03 0.09 -0.55 8.28 7.88 1dmyA1 THR 26 HA 0.01 0.24 0.83 -0.75 4.39 4.71 1dmyA1 THR 26 HB 0.02 0.00 -0.00 -0.04 4.32 4.30 1dmyA1 THR 26 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1dmyA1 ARG 27 H 0.05 0.01 -0.04 -0.55 8.46 7.93 1dmyA1 ARG 27 HA 0.09 0.29 0.81 -0.75 4.34 4.77 1dmyA1 ARG 27 HB2 0.09 -0.03 0.10 -0.04 1.90 2.01 1dmyA1 ARG 27 HB3 0.14 0.09 -0.06 -0.04 1.80 1.92 1dmyA1 ARG 27 HG2 0.09 0.07 -0.11 -0.04 1.67 1.68 1dmyA1 ARG 27 HG3 0.06 -0.14 -0.07 -0.04 1.67 1.48 1dmyA1 ARG 27 HD2 0.11 0.02 -0.03 -0.04 3.22 3.27 1dmyA1 ARG 27 HD3 0.07 -0.06 -0.00 -0.04 3.22 3.19 1dmyA1 GLN 28 H 0.04 0.29 -0.37 -0.55 8.47 7.89 1dmyA1 GLN 28 HA 0.09 0.11 0.68 -0.75 4.36 4.48 1dmyA1 GLN 28 HB2 0.01 0.02 -0.12 -0.04 2.15 2.02 1dmyA1 GLN 28 HB3 0.02 0.09 -0.09 -0.04 2.02 2.00 1dmyA1 GLN 28 HG2 0.04 -0.23 -0.44 -0.04 2.40 1.72 1dmyA1 GLN 28 HG3 0.02 0.10 -0.15 -0.04 2.39 2.31 1dmyA1 GLN 28 HE21 0.04 0.29 -0.00 -0.04 6.97 7.26 1dmyA1 GLN 28 HE22 0.04 -0.22 -0.22 -0.04 7.69 7.25 1dmyA1 SER 29 H 0.06 0.24 0.08 -0.55 8.46 8.30 1dmyA1 SER 29 HA -0.13 0.16 0.63 -0.75 4.49 4.39 1dmyA1 SER 29 HB2 0.04 0.15 -0.10 -0.04 3.95 4.00 1dmyA1 SER 29 HB3 -0.56 -0.10 -0.06 -0.04 3.93 3.18 1dmyA1 PRO 30 HA -0.76 0.00 0.22 -0.51 4.44 3.40 1dmyA1 PRO 30 HB2 -0.57 0.06 -0.33 -0.04 2.28 1.40 1dmyA1 PRO 30 HB3 -0.55 -0.12 -0.17 -0.04 2.02 1.14 1dmyA1 PRO 30 HG2 -0.15 -0.07 -0.40 -0.04 2.03 1.38 1dmyA1 PRO 30 HG3 -0.09 0.18 -0.13 -0.04 2.03 1.94 1dmyA1 PRO 30 HD2 -0.07 0.33 0.10 -0.04 3.68 4.01 1dmyA1 PRO 30 HD3 -0.09 -0.03 0.12 -0.04 3.65 3.61 1dmyA1 ILE 31 H -0.63 0.19 0.14 -0.55 8.25 7.40 1dmyA1 ILE 31 HA -0.19 0.29 0.80 -0.75 4.18 4.33 1dmyA1 ILE 31 HB -0.24 -0.04 0.03 -0.04 1.89 1.60 1dmyA1 ILE 31 HG12 -0.39 -0.06 -0.14 -0.04 1.49 0.87 1dmyA1 ILE 31 HG13 -0.18 -0.11 -0.50 -0.04 1.21 0.39 1dmyA1 ILE 31 HG23 -0.30 0.04 -0.30 -0.04 0.93 0.33 1dmyA1 ILE 31 HD13 -0.71 0.02 -0.17 -0.04 0.88 -0.02 1dmyA1 ASN 32 H -0.13 0.26 0.11 -0.55 8.53 8.22 1dmyA1 ASN 32 HA -0.07 0.05 0.73 -0.75 4.76 4.71 1dmyA1 ASN 32 HB2 -0.07 0.09 0.01 -0.04 2.88 2.87 1dmyA1 ASN 32 HB3 -0.08 0.03 0.13 -0.04 2.79 2.83 1dmyA1 ASN 32 HD21 -0.04 -0.01 -0.14 -0.04 7.03 6.80 1dmyA1 ASN 32 HD22 -0.05 0.12 -0.07 -0.04 7.74 7.70 1dmyA1 ILE 33 H -0.11 0.81 0.23 -0.55 8.25 8.63 1dmyA1 ILE 33 HA -0.27 0.12 0.58 -0.75 4.18 3.86 1dmyA1 ILE 33 HB -0.48 0.03 0.27 -0.04 1.89 1.67 1dmyA1 ILE 33 HG12 -0.22 0.03 -0.12 -0.04 1.49 1.14 1dmyA1 ILE 33 HG13 -0.02 0.05 -0.05 -0.04 1.21 1.14 1dmyA1 ILE 33 HG23 -1.54 -0.01 -0.19 -0.04 0.93 -0.85 1dmyA1 ILE 33 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.66 1dmyA1 GLN 34 H -0.15 0.33 0.20 -0.55 8.47 8.30 1dmyA1 GLN 34 HA -0.00 0.12 1.03 -0.75 4.36 4.75 1dmyA1 GLN 34 HB2 -0.06 0.13 0.09 -0.04 2.15 2.27 1dmyA1 GLN 34 HB3 0.01 -0.11 -0.07 -0.04 2.02 1.81 1dmyA1 GLN 34 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 1dmyA1 GLN 34 HG3 -0.05 -0.03 -0.26 -0.04 2.39 2.01 1dmyA1 GLN 34 HE21 -0.04 0.04 -0.02 -0.04 6.97 6.92 1dmyA1 GLN 34 HE22 -0.06 0.06 0.00 -0.04 7.69 7.65 1dmyA1 TRP 35 H 0.28 0.18 0.15 -0.55 7.97 8.04 1dmyA1 TRP 35 HA 0.14 0.09 0.33 -0.75 4.62 4.41 1dmyA1 TRP 35 HB2 0.13 0.03 0.11 -0.04 3.23 3.46 1dmyA1 TRP 35 HB3 0.05 -0.02 0.20 -0.04 3.23 3.43 1dmyA1 TRP 35 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 1dmyA1 TRP 35 HE1 0.03 0.02 -0.03 -0.04 10.20 10.18 1dmyA1 TRP 35 HE3 0.15 -0.02 0.02 -0.04 7.59 7.70 1dmyA1 TRP 35 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 1dmyA1 TRP 35 HZ3 0.03 -0.10 -0.01 -0.04 7.13 7.01 1dmyA1 TRP 35 HH2 0.03 -0.04 0.00 -0.04 7.19 7.13 1dmyA1 LYS 36 H 0.02 0.05 -0.08 -0.55 8.42 7.86 1dmyA1 LYS 36 HA -0.64 0.07 0.28 -0.75 4.32 3.28 1dmyA1 LYS 36 HB2 -0.13 0.05 0.10 -0.04 1.87 1.85 1dmyA1 LYS 36 HB3 -0.03 -0.06 0.10 -0.04 1.79 1.76 1dmyA1 LYS 36 HG2 -0.05 -0.12 -0.12 -0.04 1.46 1.12 1dmyA1 LYS 36 HG3 -0.09 0.11 -0.40 -0.04 1.46 1.04 1dmyA1 LYS 36 HD2 -0.04 0.03 -0.05 -0.04 1.69 1.60 1dmyA1 LYS 36 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1dmyA1 LYS 36 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1dmyA1 LYS 36 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1dmyA1 ASP 37 H -0.12 0.32 -0.63 -0.55 8.40 7.42 1dmyA1 ASP 37 HA -0.13 0.19 0.93 -0.75 4.63 4.87 1dmyA1 ASP 37 HB2 -0.09 0.03 0.11 -0.04 2.71 2.72 1dmyA1 ASP 37 HB3 -0.08 0.03 0.19 -0.04 2.70 2.80 1dmyA1 SER 38 H -0.18 0.57 0.08 -0.55 8.46 8.38 1dmyA1 SER 38 HA 0.03 0.44 0.84 -0.75 4.49 5.04 1dmyA1 SER 38 HB2 0.11 -0.03 0.11 -0.04 3.95 4.10 1dmyA1 SER 38 HB3 0.21 -0.11 -0.08 -0.04 3.93 3.91 1dmyA1 VAL 39 H 0.03 0.50 0.39 -0.55 8.24 8.61 1dmyA1 VAL 39 HA -0.04 0.10 0.98 -0.75 4.13 4.42 1dmyA1 VAL 39 HB -0.05 0.04 -0.05 -0.04 2.12 2.02 1dmyA1 VAL 39 HG13 0.00 0.03 0.04 -0.04 0.97 1.00 1dmyA1 VAL 39 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1dmyA1 TYR 40 H 0.09 0.11 0.14 -0.55 8.29 8.08 1dmyA1 TYR 40 HA -0.15 0.16 0.56 -0.75 4.56 4.38 1dmyA1 TYR 40 HB2 -0.09 -0.03 0.09 -0.04 3.06 2.99 1dmyA1 TYR 40 HB3 -0.04 -0.03 0.13 -0.04 2.98 2.99 1dmyA1 TYR 40 HD2 -0.08 0.11 -0.15 -0.04 7.15 6.99 1dmyA1 TYR 40 HE2 -0.04 0.11 -0.20 -0.04 6.85 6.68 1dmyA1 ASP 41 H -0.03 0.58 0.30 -0.55 8.40 8.70 1dmyA1 ASP 41 HA -0.27 0.21 0.90 -0.75 4.63 4.72 1dmyA1 ASP 41 HB2 -0.06 0.10 0.04 -0.04 2.71 2.75 1dmyA1 ASP 41 HB3 -0.07 0.02 0.20 -0.04 2.70 2.81 1dmyA1 PRO 42 HA -0.32 0.14 0.46 -0.51 4.44 4.21 1dmyA1 PRO 42 HB2 -0.14 0.04 0.04 -0.04 2.28 2.18 1dmyA1 PRO 42 HB3 -0.54 -0.03 0.02 -0.04 2.02 1.42 1dmyA1 PRO 42 HG2 -0.19 0.06 -0.16 -0.04 2.03 1.70 1dmyA1 PRO 42 HG3 -0.23 0.03 -0.02 -0.04 2.03 1.77 1dmyA1 PRO 42 HD2 -0.30 0.11 0.16 -0.04 3.68 3.61 1dmyA1 PRO 42 HD3 -0.70 0.19 -0.08 -0.04 3.65 3.02 1dmyA1 GLN 43 H -0.17 -0.01 -0.61 -0.55 8.47 7.14 1dmyA1 GLN 43 HA -0.05 0.15 0.62 -0.75 4.36 4.33 1dmyA1 GLN 43 HB2 -0.08 -0.06 -0.01 -0.04 2.15 1.97 1dmyA1 GLN 43 HB3 -0.04 0.04 -0.15 -0.04 2.02 1.83 1dmyA1 GLN 43 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 1dmyA1 GLN 43 HG3 -0.02 0.02 0.03 -0.04 2.39 2.37 1dmyA1 GLN 43 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 1dmyA1 GLN 43 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1dmyA1 LEU 44 H -0.05 0.25 -0.26 -0.55 8.37 7.76 1dmyA1 LEU 44 HA 0.03 0.06 0.43 -0.75 4.35 4.11 1dmyA1 LEU 44 HB2 0.01 0.06 0.15 -0.04 1.64 1.82 1dmyA1 LEU 44 HB3 0.10 0.01 -0.06 -0.04 1.64 1.66 1dmyA1 LEU 44 HG -0.00 -0.08 -0.01 -0.04 1.64 1.51 1dmyA1 LEU 44 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 1dmyA1 LEU 44 HD23 0.09 -0.00 -0.20 -0.04 0.89 0.73 1dmyA1 ALA 45 H 0.03 0.21 0.16 -0.55 8.40 8.25 1dmyA1 ALA 45 HA 0.02 0.10 0.46 -0.75 4.34 4.17 1dmyA1 ALA 45 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1dmyA1 PRO 46 HA 0.06 0.06 0.50 -0.51 4.44 4.55 1dmyA1 PRO 46 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1dmyA1 PRO 46 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 1dmyA1 PRO 46 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1dmyA1 PRO 46 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1dmyA1 PRO 46 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1dmyA1 PRO 46 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1dmyA1 LEU 47 H 0.05 0.14 0.17 -0.55 8.37 8.19 1dmyA1 LEU 47 HA -0.06 0.16 0.75 -0.75 4.35 4.44 1dmyA1 LEU 47 HB2 -0.05 0.00 0.09 -0.04 1.64 1.64 1dmyA1 LEU 47 HB3 -0.06 -0.03 0.17 -0.04 1.64 1.68 1dmyA1 LEU 47 HG -0.20 0.00 -0.25 -0.04 1.64 1.15 1dmyA1 LEU 47 HD13 -0.29 0.02 -0.21 -0.04 0.93 0.41 1dmyA1 LEU 47 HD23 -0.39 -0.01 -0.07 -0.04 0.89 0.38 1dmyA1 ARG 48 H -0.07 0.63 0.16 -0.55 8.46 8.62 1dmyA1 ARG 48 HA -0.07 0.11 0.82 -0.75 4.34 4.44 1dmyA1 ARG 48 HB2 -0.04 -0.03 -0.01 -0.04 1.90 1.78 1dmyA1 ARG 48 HB3 -0.05 0.00 -0.10 -0.04 1.80 1.61 1dmyA1 ARG 48 HG2 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1dmyA1 ARG 48 HG3 -0.04 0.02 -0.10 -0.04 1.67 1.51 1dmyA1 ARG 48 HD2 -0.02 -0.03 -0.16 -0.04 3.22 2.98 1dmyA1 ARG 48 HD3 -0.02 0.03 -0.46 -0.04 3.22 2.73 1dmyA1 VAL 49 H -0.13 0.23 0.12 -0.55 8.24 7.91 1dmyA1 VAL 49 HA -0.31 0.21 0.99 -0.75 4.13 4.27 1dmyA1 VAL 49 HB -0.21 0.00 0.14 -0.04 2.12 2.01 1dmyA1 VAL 49 HG13 -0.64 -0.02 -0.18 -0.04 0.97 0.09 1dmyA1 VAL 49 HG23 -0.18 0.02 -0.18 -0.04 0.95 0.57 1dmyA1 SER 50 H -0.33 0.66 0.20 -0.55 8.46 8.45 1dmyA1 SER 50 HA -0.18 0.08 0.86 -0.75 4.49 4.49 1dmyA1 SER 50 HB2 -0.08 -0.00 -0.15 -0.04 3.95 3.68 1dmyA1 SER 50 HB3 -0.04 0.12 0.14 -0.04 3.93 4.11 1dmyA1 TYR 51 H -0.09 0.16 0.11 -0.55 8.29 7.92 1dmyA1 TYR 51 HA 0.01 0.13 1.03 -0.75 4.56 4.98 1dmyA1 TYR 51 HB2 -0.03 -0.09 0.03 -0.04 3.06 2.92 1dmyA1 TYR 51 HB3 -0.05 0.08 -0.08 -0.04 2.98 2.88 1dmyA1 TYR 51 HD2 -0.05 -0.12 -0.09 -0.04 7.15 6.84 1dmyA1 TYR 51 HE2 0.05 0.03 -0.19 -0.04 6.85 6.69 1dmyA1 ASP 52 H 0.18 0.20 0.15 -0.55 8.40 8.38 1dmyA1 ASP 52 HA 0.11 0.13 0.63 -0.75 4.63 4.74 1dmyA1 ASP 52 HB2 0.10 0.06 0.04 -0.04 2.71 2.87 1dmyA1 ASP 52 HB3 0.14 0.04 0.25 -0.04 2.70 3.10 1dmyA1 ALA 53 H 0.12 0.27 0.10 -0.55 8.40 8.34 1dmyA1 ALA 53 HA 0.27 0.34 0.23 -0.75 4.34 4.43 1dmyA1 ALA 53 HB3 0.09 -0.01 -0.17 -0.04 1.41 1.28 1dmyA1 ALA 54 H 0.11 0.03 -0.30 -0.55 8.40 7.70 1dmyA1 ALA 54 HA 0.08 0.12 0.48 -0.75 4.34 4.26 1dmyA1 ALA 54 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1dmyA1 SER 55 H 0.18 0.38 -0.31 -0.55 8.46 8.16 1dmyA1 SER 55 HA 0.09 0.14 0.61 -0.75 4.49 4.58 1dmyA1 SER 55 HB2 0.17 0.01 0.33 -0.04 3.95 4.43 1dmyA1 SER 55 HB3 0.15 -0.10 0.16 -0.04 3.93 4.10 1dmyA1 CYS 56 H 0.06 0.25 -0.55 -0.55 8.50 7.71 1dmyA1 CYS 56 HA -0.98 -0.00 0.57 -0.75 4.58 3.41 1dmyA1 CYS 56 HB2 -0.03 -0.02 0.18 -0.04 2.97 3.05 1dmyA1 CYS 56 HB3 -0.05 0.14 0.02 -0.04 2.97 3.04 1dmyA1 ARG 57 H -0.46 0.52 0.38 -0.55 8.46 8.35 1dmyA1 ARG 57 HA -0.06 0.25 1.02 -0.75 4.34 4.80 1dmyA1 ARG 57 HB2 -0.25 0.05 0.12 -0.04 1.90 1.78 1dmyA1 ARG 57 HB3 0.10 -0.06 -0.02 -0.04 1.80 1.78 1dmyA1 ARG 57 HG2 -0.07 0.08 -0.25 -0.04 1.67 1.38 1dmyA1 ARG 57 HG3 -0.02 -0.05 -0.15 -0.04 1.67 1.41 1dmyA1 ARG 57 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 1dmyA1 ARG 57 HD3 0.01 0.10 -0.02 -0.04 3.22 3.26 1dmyA1 TYR 58 H -0.49 0.28 0.35 -0.55 8.29 7.88 1dmyA1 TYR 58 HA -0.06 0.15 0.76 -0.75 4.56 4.65 1dmyA1 TYR 58 HB2 -0.03 0.13 0.05 -0.04 3.06 3.17 1dmyA1 TYR 58 HB3 -0.07 -0.01 -0.10 -0.04 2.98 2.76 1dmyA1 TYR 58 HD2 -0.05 0.02 -0.31 -0.04 7.15 6.77 1dmyA1 TYR 58 HE2 -0.87 0.00 -0.09 -0.04 6.85 5.85 1dmyA1 LEU 59 H 0.19 0.71 0.36 -0.55 8.37 9.08 1dmyA1 LEU 59 HA 0.15 0.21 1.04 -0.75 4.35 5.00 1dmyA1 LEU 59 HB2 -0.03 -0.04 -0.05 -0.04 1.64 1.47 1dmyA1 LEU 59 HB3 0.03 0.03 0.09 -0.04 1.64 1.75 1dmyA1 LEU 59 HG 0.10 -0.01 -0.15 -0.04 1.64 1.54 1dmyA1 LEU 59 HD13 -0.15 -0.01 -0.12 -0.04 0.93 0.62 1dmyA1 LEU 59 HD23 -0.10 0.01 -0.29 -0.04 0.89 0.47 1dmyA1 TRP 60 H 0.40 0.57 0.39 -0.55 7.97 8.78 1dmyA1 TRP 60 HA 0.09 0.25 0.93 -0.75 4.62 5.13 1dmyA1 TRP 60 HB2 0.11 0.19 -0.00 -0.04 3.23 3.49 1dmyA1 TRP 60 HB3 0.22 -0.08 -0.13 -0.04 3.23 3.21 1dmyA1 TRP 60 HD1 0.09 0.07 0.04 -0.04 7.22 7.38 1dmyA1 TRP 60 HE1 0.04 -0.04 -0.12 -0.04 10.20 10.03 1dmyA1 TRP 60 HE3 0.09 0.15 -0.24 -0.04 7.59 7.55 1dmyA1 TRP 60 HZ2 0.11 -0.03 -0.06 -0.04 7.44 7.42 1dmyA1 TRP 60 HZ3 0.06 0.05 -0.01 -0.04 7.13 7.19 1dmyA1 TRP 60 HH2 0.07 -0.00 -0.02 -0.04 7.19 7.20 1dmyA1 ASN 61 H 0.25 0.67 0.27 -0.55 8.53 9.18 1dmyA1 ASN 61 HA 0.01 0.08 0.93 -0.75 4.76 5.02 1dmyA1 ASN 61 HB2 0.06 0.28 0.13 -0.04 2.88 3.30 1dmyA1 ASN 61 HB3 0.11 0.01 0.23 -0.04 2.79 3.10 1dmyA1 ASN 61 HD21 0.01 0.27 -0.10 -0.04 7.03 7.17 1dmyA1 ASN 61 HD22 0.01 0.28 -0.14 -0.04 7.74 7.85 1dmyA1 THR 62 H -0.32 0.57 0.37 -0.55 8.28 8.34 1dmyA1 THR 62 HA -0.42 0.11 0.44 -0.75 4.39 3.77 1dmyA1 THR 62 HB -0.43 0.03 0.10 -0.04 4.32 3.99 1dmyA1 THR 62 HG23 -1.21 0.03 0.00 -0.04 1.22 -0.01 1dmyA1 GLY 63 H -0.05 0.16 -0.18 -0.55 8.43 7.82 1dmyA1 GLY 63 HA2 0.09 0.12 0.33 -0.51 4.01 4.03 1dmyA1 GLY 63 HA3 0.07 0.21 0.90 -0.51 4.01 4.68 1dmyA1 TYR 64 H -0.14 -0.13 -0.04 -0.55 8.29 7.43 1dmyA1 TYR 64 HA 0.13 0.23 0.85 -0.75 4.56 5.01 1dmyA1 TYR 64 HB2 -0.26 0.03 -0.11 -0.04 3.06 2.68 1dmyA1 TYR 64 HB3 -0.83 -0.09 0.01 -0.04 2.98 2.04 1dmyA1 TYR 64 HD2 -0.52 -0.02 -0.02 -0.04 7.15 6.55 1dmyA1 TYR 64 HE2 0.14 0.01 -0.04 -0.04 6.85 6.92 1dmyA1 PHE 65 H -0.44 0.03 0.24 -0.55 8.34 7.62 1dmyA1 PHE 65 HA -0.20 0.19 0.44 -0.75 4.62 4.30 1dmyA1 PHE 65 HB2 -0.22 0.01 0.35 -0.04 3.15 3.24 1dmyA1 PHE 65 HB3 -0.62 0.16 0.21 -0.04 3.06 2.77 1dmyA1 PHE 65 HD2 -0.39 0.07 -0.28 -0.04 7.28 6.64 1dmyA1 PHE 65 HE2 -0.15 -0.01 -0.11 -0.04 7.38 7.07 1dmyA1 PHE 65 HZ -0.49 -0.02 -0.09 -0.04 7.32 6.68 1dmyA1 PHE 66 H 0.30 0.20 0.23 -0.55 8.34 8.52 1dmyA1 PHE 66 HA -0.08 0.26 1.18 -0.75 4.62 5.23 1dmyA1 PHE 66 HB2 -0.09 0.07 0.02 -0.04 3.15 3.11 1dmyA1 PHE 66 HB3 -0.04 0.04 0.03 -0.04 3.06 3.05 1dmyA1 PHE 66 HD2 -0.26 0.04 -0.15 -0.04 7.28 6.88 1dmyA1 PHE 66 HE2 -1.48 -0.01 -0.10 -0.04 7.38 5.74 1dmyA1 PHE 66 HZ -1.66 -0.04 -0.12 -0.04 7.32 5.46 1dmyA1 GLN 67 H -0.12 0.66 0.40 -0.55 8.47 8.87 1dmyA1 GLN 67 HA -0.11 0.21 1.04 -0.75 4.36 4.75 1dmyA1 GLN 67 HB2 -0.04 -0.02 -0.17 -0.04 2.15 1.88 1dmyA1 GLN 67 HB3 -0.61 0.01 0.09 -0.04 2.02 1.46 1dmyA1 GLN 67 HG2 0.18 -0.00 -0.31 -0.04 2.40 2.23 1dmyA1 GLN 67 HG3 0.07 0.01 -0.08 -0.04 2.39 2.34 1dmyA1 GLN 67 HE21 0.37 -0.00 -0.08 -0.04 6.97 7.21 1dmyA1 GLN 67 HE22 0.40 0.01 -0.11 -0.04 7.69 7.94 1dmyA1 VAL 68 H -0.36 0.67 0.43 -0.55 8.24 8.43 1dmyA1 VAL 68 HA -0.14 0.20 1.02 -0.75 4.13 4.45 1dmyA1 VAL 68 HB -1.46 -0.04 0.20 -0.04 2.12 0.78 1dmyA1 VAL 68 HG13 -0.38 -0.00 -0.17 -0.04 0.97 0.38 1dmyA1 VAL 68 HG23 -0.24 -0.00 -0.07 -0.04 0.95 0.59 1dmyA1 GLU 69 H -0.34 0.82 0.46 -0.55 8.60 8.99 1dmyA1 GLU 69 HA -0.04 0.17 1.09 -0.75 4.29 4.76 1dmyA1 GLU 69 HB2 -0.43 0.01 0.05 -0.04 2.09 1.68 1dmyA1 GLU 69 HB3 -1.11 -0.12 0.15 -0.04 1.99 0.87 1dmyA1 GLU 69 HG2 -0.31 -0.05 -0.00 -0.04 2.34 1.94 1dmyA1 GLU 69 HG3 -0.16 0.19 0.11 -0.04 2.34 2.44 1dmyA1 PHE 70 H 0.14 0.70 0.42 -0.55 8.34 9.05 1dmyA1 PHE 70 HA -0.06 0.17 1.06 -0.75 4.62 5.04 1dmyA1 PHE 70 HB2 -0.03 0.07 -0.19 -0.04 3.15 2.96 1dmyA1 PHE 70 HB3 0.01 -0.01 -0.07 -0.04 3.06 2.95 1dmyA1 PHE 70 HD2 -0.02 0.03 -0.31 -0.04 7.28 6.93 1dmyA1 PHE 70 HE2 0.04 0.07 -0.12 -0.04 7.38 7.34 1dmyA1 PHE 70 HZ 0.47 -0.03 -0.15 -0.04 7.32 7.57 1dmyA1 ASP 71 H 0.14 0.65 0.31 -0.55 8.40 8.95 1dmyA1 ASP 71 HA 0.06 0.09 0.84 -0.75 4.63 4.87 1dmyA1 ASP 71 HB2 0.04 0.10 0.13 -0.04 2.71 2.94 1dmyA1 ASP 71 HB3 0.09 -0.03 0.33 -0.04 2.70 3.04 1dmyA1 ASP 72 H 0.12 0.22 0.12 -0.55 8.40 8.32 1dmyA1 ASP 72 HA 0.19 0.20 0.56 -0.75 4.63 4.83 1dmyA1 ASP 72 HB2 0.59 -0.00 0.16 -0.04 2.71 3.43 1dmyA1 ASP 72 HB3 0.31 0.16 0.13 -0.04 2.70 3.26 1dmyA1 SER 73 H 0.12 0.13 -0.58 -0.55 8.46 7.59 1dmyA1 SER 73 HA 0.14 0.13 0.49 -0.75 4.49 4.49 1dmyA1 SER 73 HB2 0.08 0.01 0.01 -0.04 3.95 4.00 1dmyA1 SER 73 HB3 0.08 0.01 0.08 -0.04 3.93 4.05 1dmyA1 CYS 74 H 0.11 0.23 -0.08 -0.55 8.50 8.21 1dmyA1 CYS 74 HA 0.06 0.07 0.69 -0.75 4.58 4.64 1dmyA1 CYS 74 HB2 0.09 0.09 0.18 -0.04 2.97 3.29 1dmyA1 CYS 74 HB3 0.10 -0.07 0.20 -0.04 2.97 3.16 1dmyA1 GLU 75 H 0.02 0.19 0.21 -0.55 8.60 8.47 1dmyA1 GLU 75 HA 0.01 0.19 0.37 -0.75 4.29 4.10 1dmyA1 GLU 75 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 1dmyA1 GLU 75 HB3 -0.08 0.01 0.13 -0.04 1.99 2.02 1dmyA1 GLU 75 HG2 0.00 0.06 0.00 -0.04 2.34 2.36 1dmyA1 GLU 75 HG3 0.02 0.09 0.13 -0.04 2.34 2.54 1dmyA1 ASP 76 H 0.02 -0.06 -0.48 -0.55 8.40 7.33 1dmyA1 ASP 76 HA -0.18 0.26 0.83 -0.75 4.63 4.79 1dmyA1 ASP 76 HB2 -0.03 0.02 0.03 -0.04 2.71 2.70 1dmyA1 ASP 76 HB3 -0.05 -0.00 -0.09 -0.04 2.70 2.53 1dmyA1 SER 77 H 0.11 0.17 -0.10 -0.55 8.46 8.09 1dmyA1 SER 77 HA 0.16 0.32 0.92 -0.75 4.49 5.14 1dmyA1 SER 77 HB2 0.13 -0.08 0.19 -0.04 3.95 4.15 1dmyA1 SER 77 HB3 0.14 0.17 0.29 -0.04 3.93 4.49 1dmyA1 GLY 78 H 0.16 0.70 0.33 -0.55 8.43 9.08 1dmyA1 GLY 78 HA2 0.32 -0.12 0.34 -0.51 4.01 4.04 1dmyA1 GLY 78 HA3 -0.13 0.27 0.74 -0.51 4.01 4.39 1dmyA1 ILE 79 H -0.31 0.58 0.34 -0.55 8.25 8.32 1dmyA1 ILE 79 HA -0.19 0.31 1.22 -0.75 4.18 4.76 1dmyA1 ILE 79 HB -0.32 0.07 0.05 -0.04 1.89 1.65 1dmyA1 ILE 79 HG12 -0.73 -0.01 0.04 -0.04 1.49 0.75 1dmyA1 ILE 79 HG13 -0.43 -0.02 -0.12 -0.04 1.21 0.60 1dmyA1 ILE 79 HG23 -0.30 -0.04 -0.16 -0.04 0.93 0.40 1dmyA1 ILE 79 HD13 -0.74 0.00 -0.14 -0.04 0.88 -0.04 1dmyA1 SER 80 H -0.14 0.62 0.36 -0.55 8.46 8.76 1dmyA1 SER 80 HA -0.05 0.20 0.55 -0.75 4.49 4.44 1dmyA1 SER 80 HB2 0.12 0.02 -0.29 -0.04 3.95 3.76 1dmyA1 SER 80 HB3 0.01 -0.02 -0.09 -0.04 3.93 3.79 1dmyA1 GLY 81 H -0.02 0.15 0.05 -0.55 8.43 8.06 1dmyA1 GLY 81 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 1dmyA1 GLY 81 HA3 -0.03 0.32 0.69 -0.51 4.01 4.49 1dmyA1 GLY 82 H 0.02 0.34 -0.56 -0.55 8.43 7.68 1dmyA1 GLY 82 HA2 0.16 0.19 0.21 -0.51 4.01 4.05 1dmyA1 GLY 82 HA3 -0.02 0.00 0.30 -0.51 4.01 3.79 1dmyA1 PRO 83 HA 0.03 0.13 0.55 -0.51 4.44 4.65 1dmyA1 PRO 83 HB2 0.02 0.01 0.06 -0.04 2.28 2.34 1dmyA1 PRO 83 HB3 0.10 -0.01 0.02 -0.04 2.02 2.08 1dmyA1 PRO 83 HG2 -0.11 0.04 -0.12 -0.04 2.03 1.79 1dmyA1 PRO 83 HG3 0.03 0.03 -0.05 -0.04 2.03 2.00 1dmyA1 PRO 83 HD2 -0.15 0.11 0.11 -0.04 3.68 3.70 1dmyA1 PRO 83 HD3 0.17 0.06 0.06 -0.04 3.65 3.90 1dmyA1 LEU 84 H -0.08 0.56 -0.32 -0.55 8.37 7.98 1dmyA1 LEU 84 HA -0.06 0.08 0.63 -0.75 4.35 4.24 1dmyA1 LEU 84 HB2 -0.11 0.01 0.01 -0.04 1.64 1.51 1dmyA1 LEU 84 HB3 -0.08 0.02 0.01 -0.04 1.64 1.55 1dmyA1 LEU 84 HG -0.28 -0.02 -0.12 -0.04 1.64 1.18 1dmyA1 LEU 84 HD13 -0.52 -0.02 -0.20 -0.04 0.93 0.16 1dmyA1 LEU 84 HD23 -0.75 0.01 -0.18 -0.04 0.89 -0.07 1dmyA1 GLY 85 H 0.13 0.14 0.14 -0.55 8.43 8.28 1dmyA1 GLY 85 HA2 0.04 0.12 0.38 -0.51 4.01 4.03 1dmyA1 GLY 85 HA3 0.07 -0.01 0.31 -0.51 4.01 3.87 1dmyA1 ASN 86 H 0.17 0.22 -0.23 -0.55 8.53 8.15 1dmyA1 ASN 86 HA 0.06 0.10 0.41 -0.75 4.76 4.57 1dmyA1 ASN 86 HB2 0.03 -0.12 0.17 -0.04 2.88 2.91 1dmyA1 ASN 86 HB3 0.02 0.18 0.01 -0.04 2.79 2.96 1dmyA1 ASN 86 HD21 -0.03 -0.03 -0.13 -0.04 7.03 6.80 1dmyA1 ASN 86 HD22 -0.00 0.11 -0.20 -0.04 7.74 7.61 1dmyA1 HIS 87 H 0.12 0.12 0.14 -0.55 8.41 8.23 1dmyA1 HIS 87 HA 0.04 0.35 0.72 -0.75 4.63 4.99 1dmyA1 HIS 87 HB2 -0.03 -0.04 0.04 -0.04 3.26 3.19 1dmyA1 HIS 87 HB3 -0.06 -0.05 0.10 -0.04 3.20 3.14 1dmyA1 HIS 87 HD2 -0.05 -0.05 -0.36 -0.04 6.97 6.47 1dmyA1 HIS 87 HE1 -0.05 0.05 -0.52 -0.04 7.75 7.18 1dmyA1 TYR 88 H -0.25 0.73 0.36 -0.55 8.29 8.58 1dmyA1 TYR 88 HA -0.30 0.13 0.81 -0.75 4.56 4.45 1dmyA1 TYR 88 HB2 -0.27 -0.01 0.08 -0.04 3.06 2.83 1dmyA1 TYR 88 HB3 -0.09 -0.07 -0.24 -0.04 2.98 2.53 1dmyA1 TYR 88 HD2 -0.06 0.04 -0.44 -0.04 7.15 6.65 1dmyA1 TYR 88 HE2 -0.02 -0.05 -0.35 -0.04 6.85 6.40 1dmyA1 ARG 89 H -0.58 0.47 0.34 -0.55 8.46 8.14 1dmyA1 ARG 89 HA -0.11 0.22 0.79 -0.75 4.34 4.49 1dmyA1 ARG 89 HB2 -0.85 -0.04 0.23 -0.04 1.90 1.20 1dmyA1 ARG 89 HB3 -0.09 0.04 0.02 -0.04 1.80 1.74 1dmyA1 ARG 89 HG2 0.04 0.12 0.02 -0.04 1.67 1.81 1dmyA1 ARG 89 HG3 0.14 0.20 0.08 -0.04 1.67 2.04 1dmyA1 ARG 89 HD2 0.06 -0.03 -0.06 -0.04 3.22 3.15 1dmyA1 ARG 89 HD3 -0.13 -0.11 -0.04 -0.04 3.22 2.89 1dmyA1 LEU 90 H 0.10 0.35 0.18 -0.55 8.37 8.45 1dmyA1 LEU 90 HA -0.20 0.08 0.44 -0.75 4.35 3.91 1dmyA1 LEU 90 HB2 -0.08 -0.06 -0.03 -0.04 1.64 1.43 1dmyA1 LEU 90 HB3 -0.14 -0.03 -0.01 -0.04 1.64 1.42 1dmyA1 LEU 90 HG -0.64 0.04 -0.37 -0.04 1.64 0.62 1dmyA1 LEU 90 HD13 -0.60 0.02 -0.07 -0.04 0.93 0.24 1dmyA1 LEU 90 HD23 -1.36 -0.02 -0.14 -0.04 0.89 -0.67 1dmyA1 LYS 91 H -0.11 0.53 0.45 -0.55 8.42 8.73 1dmyA1 LYS 91 HA 0.05 0.14 0.98 -0.75 4.32 4.73 1dmyA1 LYS 91 HB2 0.13 0.00 -0.00 -0.04 1.87 1.95 1dmyA1 LYS 91 HB3 -0.14 0.06 0.14 -0.04 1.79 1.81 1dmyA1 LYS 91 HG2 -2.09 -0.04 -0.05 -0.04 1.46 -0.75 1dmyA1 LYS 91 HG3 -0.44 -0.00 -0.13 -0.04 1.46 0.84 1dmyA1 LYS 91 HD2 -0.09 0.06 0.16 -0.04 1.69 1.77 1dmyA1 LYS 91 HD3 -0.51 -0.09 0.04 -0.04 1.68 1.08 1dmyA1 LYS 91 HE2 -0.21 -0.08 0.07 -0.04 2.99 2.73 1dmyA1 LYS 91 HE3 -0.51 -0.02 0.01 -0.04 2.99 2.43 1dmyA1 GLN 92 H -0.07 0.39 0.43 -0.55 8.47 8.67 1dmyA1 GLN 92 HA 0.17 0.22 0.76 -0.75 4.36 4.77 1dmyA1 GLN 92 HB2 0.09 0.01 0.15 -0.04 2.15 2.36 1dmyA1 GLN 92 HB3 0.05 0.06 0.02 -0.04 2.02 2.11 1dmyA1 GLN 92 HG2 0.07 0.02 -0.13 -0.04 2.40 2.31 1dmyA1 GLN 92 HG3 0.02 -0.10 -0.04 -0.04 2.39 2.24 1dmyA1 GLN 92 HE21 0.40 0.01 -0.11 -0.04 6.97 7.23 1dmyA1 GLN 92 HE22 0.41 0.00 -0.10 -0.04 7.69 7.96 1dmyA1 PHE 93 H -0.12 0.51 0.41 -0.55 8.34 8.58 1dmyA1 PHE 93 HA -0.29 0.22 0.77 -0.75 4.62 4.57 1dmyA1 PHE 93 HB2 -0.30 0.13 0.18 -0.04 3.15 3.12 1dmyA1 PHE 93 HB3 -0.24 -0.03 0.06 -0.04 3.06 2.81 1dmyA1 PHE 93 HD2 -0.19 0.05 -0.27 -0.04 7.28 6.82 1dmyA1 PHE 93 HE2 0.44 0.00 -0.15 -0.04 7.38 7.64 1dmyA1 PHE 93 HZ -0.01 0.00 -0.14 -0.04 7.32 7.13 1dmyA1 HIS 94 H -0.63 0.46 0.43 -0.55 8.41 8.13 1dmyA1 HIS 94 HA -0.30 0.19 0.95 -0.75 4.63 4.72 1dmyA1 HIS 94 HB2 -1.24 0.07 0.25 -0.04 3.26 2.31 1dmyA1 HIS 94 HB3 -0.54 -0.05 0.02 -0.04 3.20 2.58 1dmyA1 HIS 94 HD2 -0.91 0.08 -0.22 -0.04 6.97 5.87 1dmyA1 HIS 94 HE1 0.12 -0.02 -0.11 -0.04 7.75 7.70 1dmyA1 PHE 95 H -0.33 0.35 0.36 -0.55 8.34 8.17 1dmyA1 PHE 95 HA -0.15 0.31 1.11 -0.75 4.62 5.15 1dmyA1 PHE 95 HB2 -0.31 -0.02 -0.03 -0.04 3.15 2.75 1dmyA1 PHE 95 HB3 0.27 -0.00 -0.01 -0.04 3.06 3.27 1dmyA1 PHE 95 HD2 -0.33 0.00 -0.16 -0.04 7.28 6.75 1dmyA1 PHE 95 HE2 0.19 -0.01 -0.15 -0.04 7.38 7.38 1dmyA1 PHE 95 HZ 0.20 -0.03 -0.13 -0.04 7.32 7.32 1dmyA1 HIS 96 H 0.39 0.31 0.36 -0.55 8.41 8.92 1dmyA1 HIS 96 HA -0.12 0.18 0.80 -0.75 4.63 4.74 1dmyA1 HIS 96 HB2 0.09 -0.17 0.16 -0.04 3.26 3.30 1dmyA1 HIS 96 HB3 0.15 0.14 -0.02 -0.04 3.20 3.42 1dmyA1 HIS 96 HD2 -0.56 -0.01 -0.17 -0.04 6.97 6.19 1dmyA1 HIS 96 HE1 0.65 0.01 -0.06 -0.04 7.75 8.30 1dmyA1 TRP 97 H -0.39 0.21 0.20 -0.55 7.97 7.43 1dmyA1 TRP 97 HA 0.21 0.24 0.76 -0.75 4.62 5.07 1dmyA1 TRP 97 HB2 0.13 0.10 0.21 -0.04 3.23 3.63 1dmyA1 TRP 97 HB3 0.29 -0.05 -0.06 -0.04 3.23 3.38 1dmyA1 TRP 97 HD1 0.09 0.15 -0.15 -0.04 7.22 7.26 1dmyA1 TRP 97 HE1 0.02 0.56 -0.03 -0.04 10.20 10.72 1dmyA1 TRP 97 HE3 0.20 -0.11 -0.52 -0.04 7.59 7.12 1dmyA1 TRP 97 HZ2 -0.06 0.11 -0.06 -0.04 7.44 7.39 1dmyA1 TRP 97 HZ3 -0.36 -0.02 -0.06 -0.04 7.13 6.65 1dmyA1 TRP 97 HH2 0.05 -0.18 0.03 -0.04 7.19 7.05 1dmyA1 GLY 98 H 0.27 0.48 0.42 -0.55 8.43 9.05 1dmyA1 GLY 98 HA2 0.32 -0.04 1.06 -0.51 4.01 4.85 1dmyA1 GLY 98 HA3 0.14 0.08 0.25 -0.51 4.01 3.98 1dmyA1 ALA 99 H 0.25 0.14 0.14 -0.55 8.40 8.39 1dmyA1 ALA 99 HA 0.10 0.16 0.44 -0.75 4.34 4.28 1dmyA1 ALA 99 HB3 0.19 0.01 0.08 -0.04 1.41 1.65 1dmyA1 THR 100 H -0.80 0.14 -0.30 -0.55 8.28 6.77 1dmyA1 THR 100 HA -0.25 0.23 0.70 -0.75 4.39 4.32 1dmyA1 THR 100 HB -0.35 -0.09 0.18 -0.04 4.32 4.02 1dmyA1 THR 100 HG23 -0.23 0.02 -0.20 -0.04 1.22 0.77 1dmyA1 ASP 101 H -0.19 0.16 0.15 -0.55 8.40 7.97 1dmyA1 ASP 101 HA -0.10 0.19 0.55 -0.75 4.63 4.51 1dmyA1 ASP 101 HB2 -0.06 -0.01 0.10 -0.04 2.71 2.70 1dmyA1 ASP 101 HB3 -0.03 0.01 0.15 -0.04 2.70 2.79 1dmyA1 GLU 102 H -0.34 -0.04 -0.41 -0.55 8.60 7.26 1dmyA1 GLU 102 HA 0.06 0.17 0.58 -0.75 4.29 4.35 1dmyA1 GLU 102 HB2 0.19 -0.03 -0.00 -0.04 2.09 2.20 1dmyA1 GLU 102 HB3 0.33 0.04 0.06 -0.04 1.99 2.39 1dmyA1 GLU 102 HG2 0.06 0.04 -0.04 -0.04 2.34 2.36 1dmyA1 GLU 102 HG3 -0.00 -0.09 -0.01 -0.04 2.34 2.20 1dmyA1 TRP 103 H -0.35 0.32 -0.23 -0.55 7.97 7.18 1dmyA1 TRP 103 HA -0.07 0.18 0.37 -0.75 4.62 4.34 1dmyA1 TRP 103 HB2 -0.15 0.01 0.03 -0.04 3.23 3.07 1dmyA1 TRP 103 HB3 -0.04 0.10 -0.36 -0.04 3.23 2.89 1dmyA1 TRP 103 HD1 0.12 0.09 -0.24 -0.04 7.22 7.14 1dmyA1 TRP 103 HE1 0.22 -0.05 0.02 -0.04 10.20 10.34 1dmyA1 TRP 103 HE3 0.03 0.04 -0.25 -0.04 7.59 7.37 1dmyA1 TRP 103 HZ2 0.09 0.03 -0.04 -0.04 7.44 7.48 1dmyA1 TRP 103 HZ3 0.04 0.02 -0.06 -0.04 7.13 7.09 1dmyA1 TRP 103 HH2 0.05 0.04 -0.05 -0.04 7.19 7.19 1dmyA1 GLY 104 H 0.02 0.18 0.02 -0.55 8.43 8.10 1dmyA1 GLY 104 HA2 0.22 -0.08 -0.01 -0.51 4.01 3.63 1dmyA1 GLY 104 HA3 0.18 0.32 0.71 -0.51 4.01 4.71 1dmyA1 SER 105 H 0.09 0.51 -0.04 -0.55 8.46 8.47 1dmyA1 SER 105 HA 0.19 -0.02 0.26 -0.75 4.49 4.17 1dmyA1 SER 105 HB2 0.39 0.01 0.01 -0.04 3.95 4.32 1dmyA1 SER 105 HB3 0.36 0.02 -0.06 -0.04 3.93 4.20 1dmyA1 GLU 106 H 0.12 0.02 0.09 -0.55 8.60 8.28 1dmyA1 GLU 106 HA 0.04 0.23 0.62 -0.75 4.29 4.42 1dmyA1 GLU 106 HB2 0.09 -0.11 0.12 -0.04 2.09 2.15 1dmyA1 GLU 106 HB3 -0.08 0.06 0.01 -0.04 1.99 1.93 1dmyA1 GLU 106 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 1dmyA1 GLU 106 HG3 -0.32 -0.01 0.04 -0.04 2.34 2.01 1dmyA1 HIS 107 H 0.27 -0.03 0.03 -0.55 8.41 8.13 1dmyA1 HIS 107 HA -0.00 0.18 0.56 -0.75 4.63 4.62 1dmyA1 HIS 107 HB2 0.22 -0.08 0.03 -0.04 3.26 3.39 1dmyA1 HIS 107 HB3 0.28 0.08 -0.06 -0.04 3.20 3.46 1dmyA1 HIS 107 HD2 -0.05 0.07 -0.02 -0.04 6.97 6.93 1dmyA1 HIS 107 HE1 -2.16 0.05 -0.11 -0.04 7.75 5.49 1dmyA1 ALA 108 H 0.06 0.31 0.30 -0.55 8.40 8.53 1dmyA1 ALA 108 HA -0.00 0.33 0.79 -0.75 4.34 4.71 1dmyA1 ALA 108 HB3 -0.05 -0.03 -0.27 -0.04 1.41 1.01 1dmyA1 VAL 109 H -0.10 0.71 0.10 -0.55 8.24 8.41 1dmyA1 VAL 109 HA -0.16 0.22 1.07 -0.75 4.13 4.50 1dmyA1 VAL 109 HB -0.02 0.01 0.14 -0.04 2.12 2.21 1dmyA1 VAL 109 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.86 1dmyA1 VAL 109 HG23 -0.29 0.02 -0.21 -0.04 0.95 0.43 1dmyA1 ASP 110 H -0.08 0.61 -0.04 -0.55 8.40 8.34 1dmyA1 ASP 110 HA -0.01 -0.03 0.27 -0.75 4.63 4.11 1dmyA1 ASP 110 HB2 0.03 0.13 -0.20 -0.04 2.71 2.63 1dmyA1 ASP 110 HB3 0.03 0.02 0.27 -0.04 2.70 2.99 1dmyA1 GLY 111 H -0.04 0.01 -0.42 -0.55 8.43 7.44 1dmyA1 GLY 111 HA2 -0.03 0.00 0.20 -0.51 4.01 3.66 1dmyA1 GLY 111 HA3 -0.01 0.14 0.26 -0.51 4.01 3.89 1dmyA1 HIS 112 H 0.03 0.54 -0.51 -0.55 8.41 7.92 1dmyA1 HIS 112 HA -0.11 0.12 0.70 -0.75 4.63 4.59 1dmyA1 HIS 112 HB2 -0.14 0.01 0.09 -0.04 3.26 3.19 1dmyA1 HIS 112 HB3 -0.22 0.04 0.13 -0.04 3.20 3.09 1dmyA1 HIS 112 HD2 -0.13 -0.04 0.11 -0.04 6.97 6.86 1dmyA1 HIS 112 HE1 -0.66 -0.07 -0.07 -0.04 7.75 6.91 1dmyA1 THR 113 H -0.34 0.24 0.23 -0.55 8.28 7.85 1dmyA1 THR 113 HA -0.25 0.19 0.97 -0.75 4.39 4.55 1dmyA1 THR 113 HB -0.07 -0.03 0.05 -0.04 4.32 4.24 1dmyA1 THR 113 HG23 -0.08 0.04 -0.25 -0.04 1.22 0.88 1dmyA1 TYR 114 H 0.11 0.15 0.12 -0.55 8.29 8.12 1dmyA1 TYR 114 HA -0.11 0.21 0.77 -0.75 4.56 4.68 1dmyA1 TYR 114 HB2 0.19 -0.04 0.12 -0.04 3.06 3.28 1dmyA1 TYR 114 HB3 0.11 0.28 0.19 -0.04 2.98 3.52 1dmyA1 TYR 114 HD2 -0.09 0.03 -0.02 -0.04 7.15 7.02 1dmyA1 TYR 114 HE2 -0.35 -0.02 -0.08 -0.04 6.85 6.37 1dmyA1 PRO 115 HA 0.06 0.16 0.15 -0.51 4.44 4.30 1dmyA1 PRO 115 HB2 0.09 -0.00 0.01 -0.04 2.28 2.33 1dmyA1 PRO 115 HB3 0.02 -0.03 0.09 -0.04 2.02 2.07 1dmyA1 PRO 115 HG2 0.09 -0.18 0.15 -0.04 2.03 2.05 1dmyA1 PRO 115 HG3 0.05 0.44 0.20 -0.04 2.03 2.68 1dmyA1 PRO 115 HD2 0.27 0.38 0.40 -0.04 3.68 4.69 1dmyA1 PRO 115 HD3 0.17 0.12 0.28 -0.04 3.65 4.18 1dmyA1 ALA 116 H 0.23 0.28 -0.14 -0.55 8.40 8.22 1dmyA1 ALA 116 HA 0.31 0.23 0.44 -0.75 4.34 4.57 1dmyA1 ALA 116 HB3 0.36 -0.01 -0.07 -0.04 1.41 1.65 1dmyA1 GLU 117 H 0.31 0.50 0.35 -0.55 8.60 9.22 1dmyA1 GLU 117 HA 0.06 0.23 1.08 -0.75 4.29 4.90 1dmyA1 GLU 117 HB2 0.15 -0.08 -0.16 -0.04 2.09 1.95 1dmyA1 GLU 117 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1dmyA1 GLU 117 HG2 -0.12 0.11 -0.17 -0.04 2.34 2.12 1dmyA1 GLU 117 HG3 -0.23 0.08 -0.10 -0.04 2.34 2.05 1dmyA1 LEU 118 H -0.12 0.67 0.40 -0.55 8.37 8.78 1dmyA1 LEU 118 HA -0.60 0.27 1.00 -0.75 4.35 4.27 1dmyA1 LEU 118 HB2 -0.31 -0.04 0.03 -0.04 1.64 1.28 1dmyA1 LEU 118 HB3 -0.24 -0.06 0.16 -0.04 1.64 1.47 1dmyA1 LEU 118 HG -0.77 -0.03 -0.08 -0.04 1.64 0.71 1dmyA1 LEU 118 HD13 -0.31 -0.00 -0.18 -0.04 0.93 0.40 1dmyA1 LEU 118 HD23 -0.72 0.06 -0.14 -0.04 0.89 0.04 1dmyA1 HIS 119 H -0.50 0.68 0.39 -0.55 8.41 8.43 1dmyA1 HIS 119 HA -0.14 0.41 1.16 -0.75 4.63 5.31 1dmyA1 HIS 119 HB2 -0.88 -0.07 0.09 -0.04 3.26 2.36 1dmyA1 HIS 119 HB3 -0.22 -0.00 -0.07 -0.04 3.20 2.86 1dmyA1 HIS 119 HD2 0.19 0.13 -0.08 -0.04 6.97 7.16 1dmyA1 HIS 119 HE1 -0.01 0.02 -0.08 -0.04 7.75 7.64 1dmyA1 LEU 120 H -0.08 0.56 0.30 -0.55 8.37 8.60 1dmyA1 LEU 120 HA -0.15 0.17 1.08 -0.75 4.35 4.69 1dmyA1 LEU 120 HB2 0.04 -0.07 0.22 -0.04 1.64 1.78 1dmyA1 LEU 120 HB3 -0.25 0.00 0.02 -0.04 1.64 1.37 1dmyA1 LEU 120 HG -0.30 0.02 -0.27 -0.04 1.64 1.04 1dmyA1 LEU 120 HD13 -0.12 0.04 -0.16 -0.04 0.93 0.64 1dmyA1 LEU 120 HD23 -0.36 -0.00 -0.12 -0.04 0.89 0.37 1dmyA1 VAL 121 H -0.14 0.57 0.31 -0.55 8.24 8.42 1dmyA1 VAL 121 HA -0.04 0.20 0.88 -0.75 4.13 4.41 1dmyA1 VAL 121 HB 0.11 -0.08 0.12 -0.04 2.12 2.22 1dmyA1 VAL 121 HG13 0.27 0.01 -0.18 -0.04 0.97 1.03 1dmyA1 VAL 121 HG23 0.09 0.01 -0.17 -0.04 0.95 0.84 1dmyA1 HIS 122 H 0.21 0.58 0.39 -0.55 8.41 9.05 1dmyA1 HIS 122 HA 0.16 0.31 0.84 -0.75 4.63 5.18 1dmyA1 HIS 122 HB2 0.06 -0.03 0.00 -0.04 3.26 3.26 1dmyA1 HIS 122 HB3 0.03 -0.00 -0.40 -0.04 3.20 2.78 1dmyA1 HIS 122 HD2 0.08 -0.06 -0.14 -0.04 6.97 6.81 1dmyA1 HIS 122 HE1 -0.06 -0.06 -0.03 -0.04 7.75 7.56 1dmyA1 TRP 123 H 0.15 0.50 0.25 -0.55 7.97 8.33 1dmyA1 TRP 123 HA 0.15 0.36 1.13 -0.75 4.62 5.51 1dmyA1 TRP 123 HB2 0.08 0.02 0.02 -0.04 3.23 3.31 1dmyA1 TRP 123 HB3 0.33 -0.01 -0.14 -0.04 3.23 3.37 1dmyA1 TRP 123 HD1 0.11 0.11 -0.03 -0.04 7.22 7.37 1dmyA1 TRP 123 HE1 0.06 0.07 -0.01 -0.04 10.20 10.27 1dmyA1 TRP 123 HE3 0.08 0.09 -0.52 -0.04 7.59 7.20 1dmyA1 TRP 123 HZ2 0.07 0.10 -0.01 -0.04 7.44 7.56 1dmyA1 TRP 123 HZ3 0.10 0.35 -0.50 -0.04 7.13 7.04 1dmyA1 TRP 123 HH2 0.07 0.20 -0.16 -0.04 7.19 7.25 1dmyA1 ASN 124 H 0.12 0.83 0.29 -0.55 8.53 9.22 1dmyA1 ASN 124 HA -0.86 0.05 0.52 -0.75 4.76 3.71 1dmyA1 ASN 124 HB2 -0.26 0.30 0.18 -0.04 2.88 3.05 1dmyA1 ASN 124 HB3 0.26 -0.08 0.27 -0.04 2.79 3.19 1dmyA1 ASN 124 HD21 -0.05 -0.07 -0.01 -0.04 7.03 6.85 1dmyA1 ASN 124 HD22 0.02 0.50 0.10 -0.04 7.74 8.31 1dmyA1 SER 125 H -0.66 0.33 0.44 -0.55 8.46 8.03 1dmyA1 SER 125 HA -0.74 0.13 0.33 -0.75 4.49 3.46 1dmyA1 SER 125 HB2 -0.31 0.02 0.06 -0.04 3.95 3.68 1dmyA1 SER 125 HB3 -0.96 -0.00 0.14 -0.04 3.93 3.06 1dmyA1 THR 126 H -0.21 0.01 -0.24 -0.55 8.28 7.30 1dmyA1 THR 126 HA -0.06 0.15 0.58 -0.75 4.39 4.30 1dmyA1 THR 126 HB -0.09 -0.03 0.01 -0.04 4.32 4.16 1dmyA1 THR 126 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.10 1dmyA1 LYS 127 H -0.09 0.03 -0.11 -0.55 8.42 7.70 1dmyA1 LYS 127 HA -0.17 0.15 0.62 -0.75 4.32 4.17 1dmyA1 LYS 127 HB2 -0.12 -0.04 0.02 -0.04 1.87 1.69 1dmyA1 LYS 127 HB3 -0.13 0.07 0.01 -0.04 1.79 1.71 1dmyA1 LYS 127 HG2 -0.91 -0.02 -0.04 -0.04 1.46 0.45 1dmyA1 LYS 127 HG3 -0.26 0.00 0.06 -0.04 1.46 1.22 1dmyA1 LYS 127 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.63 1dmyA1 LYS 127 HD3 0.06 -0.02 -0.08 -0.04 1.68 1.60 1dmyA1 LYS 127 HE2 -0.04 -0.06 -0.00 -0.04 2.99 2.84 1dmyA1 LYS 127 HE3 -0.09 0.03 0.01 -0.04 2.99 2.90 1dmyA1 TYR 128 H 0.16 0.42 -0.16 -0.55 8.29 8.16 1dmyA1 TYR 128 HA 0.09 0.15 0.86 -0.75 4.56 4.91 1dmyA1 TYR 128 HB2 0.32 0.12 -0.02 -0.04 3.06 3.44 1dmyA1 TYR 128 HB3 0.13 -0.16 -0.05 -0.04 2.98 2.85 1dmyA1 TYR 128 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.06 1dmyA1 TYR 128 HE2 0.03 -0.04 -0.26 -0.04 6.85 6.54 1dmyA1 GLU 129 H 0.21 0.10 0.10 -0.55 8.60 8.47 1dmyA1 GLU 129 HA 0.21 0.21 0.53 -0.75 4.29 4.48 1dmyA1 GLU 129 HB2 0.09 0.03 0.08 -0.04 2.09 2.26 1dmyA1 GLU 129 HB3 0.08 -0.07 0.07 -0.04 1.99 2.03 1dmyA1 GLU 129 HG2 0.07 -0.04 -0.07 -0.04 2.34 2.26 1dmyA1 GLU 129 HG3 0.10 0.06 0.10 -0.04 2.34 2.55 1dmyA1 ASN 130 H 0.08 0.12 -0.07 -0.55 8.53 8.12 1dmyA1 ASN 130 HA -0.74 0.25 0.47 -0.75 4.76 3.98 1dmyA1 ASN 130 HB2 -0.26 -0.10 0.11 -0.04 2.88 2.59 1dmyA1 ASN 130 HB3 -0.09 0.26 -0.06 -0.04 2.79 2.85 1dmyA1 ASN 130 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.94 1dmyA1 ASN 130 HD22 -0.01 0.15 -0.21 -0.04 7.74 7.63 1dmyA1 TYR 131 H -1.02 0.25 0.10 -0.55 8.29 7.07 1dmyA1 TYR 131 HA -0.85 0.09 0.34 -0.75 4.56 3.39 1dmyA1 TYR 131 HB2 -1.31 0.08 0.08 -0.04 3.06 1.88 1dmyA1 TYR 131 HB3 -0.52 -0.01 0.09 -0.04 2.98 2.49 1dmyA1 TYR 131 HD2 -0.13 -0.01 -0.14 -0.04 7.15 6.83 1dmyA1 TYR 131 HE2 0.06 0.03 -0.14 -0.04 6.85 6.76 1dmyA1 LYS 132 H -0.19 0.09 -0.16 -0.55 8.42 7.61 1dmyA1 LYS 132 HA -0.21 0.14 0.42 -0.75 4.32 3.91 1dmyA1 LYS 132 HB2 -0.09 -0.08 0.05 -0.04 1.87 1.71 1dmyA1 LYS 132 HB3 -0.08 0.08 -0.03 -0.04 1.79 1.72 1dmyA1 LYS 132 HG2 -0.02 0.05 0.00 -0.04 1.46 1.45 1dmyA1 LYS 132 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 1dmyA1 LYS 132 HD2 0.01 0.08 -0.00 -0.04 1.69 1.74 1dmyA1 LYS 132 HD3 0.01 -0.15 0.01 -0.04 1.68 1.52 1dmyA1 LYS 132 HE2 -0.09 -0.05 0.00 -0.04 2.99 2.81 1dmyA1 LYS 132 HE3 -0.04 0.08 0.00 -0.04 2.99 2.99 1dmyA1 LYS 133 H -0.15 0.03 -0.25 -0.55 8.42 7.49 1dmyA1 LYS 133 HA -0.11 0.11 0.35 -0.75 4.32 3.92 1dmyA1 LYS 133 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 1dmyA1 LYS 133 HB3 0.10 0.04 0.03 -0.04 1.79 1.91 1dmyA1 LYS 133 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.46 1dmyA1 LYS 133 HG3 -0.03 -0.07 -0.01 -0.04 1.46 1.31 1dmyA1 LYS 133 HD2 0.06 -0.08 0.02 -0.04 1.69 1.64 1dmyA1 LYS 133 HD3 0.08 0.04 0.02 -0.04 1.68 1.78 1dmyA1 LYS 133 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1dmyA1 LYS 133 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1dmyA1 ALA 134 H -0.27 0.36 -0.18 -0.55 8.40 7.76 1dmyA1 ALA 134 HA -1.13 0.03 0.50 -0.75 4.34 2.99 1dmyA1 ALA 134 HB3 0.10 0.05 0.06 -0.04 1.41 1.57 1dmyA1 SER 135 H -0.44 0.63 -0.12 -0.55 8.46 7.99 1dmyA1 SER 135 HA -0.22 -0.01 0.13 -0.75 4.49 3.63 1dmyA1 SER 135 HB2 -0.25 -0.05 0.03 -0.04 3.95 3.65 1dmyA1 SER 135 HB3 -0.67 -0.05 0.05 -0.04 3.93 3.22 1dmyA1 VAL 136 H -0.24 0.19 -0.57 -0.55 8.24 7.08 1dmyA1 VAL 136 HA -0.08 0.17 1.01 -0.75 4.13 4.47 1dmyA1 VAL 136 HB -0.05 -0.04 0.13 -0.04 2.12 2.12 1dmyA1 VAL 136 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 1dmyA1 VAL 136 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.79 1dmyA1 GLY 137 H -0.33 0.43 0.01 -0.55 8.43 7.99 1dmyA1 GLY 137 HA2 0.02 0.10 0.63 -0.51 4.01 4.24 1dmyA1 GLY 137 HA3 -0.19 0.01 0.32 -0.51 4.01 3.64 1dmyA1 GLU 138 H 0.20 0.09 0.13 -0.55 8.60 8.48 1dmyA1 GLU 138 HA 0.09 0.10 0.33 -0.75 4.29 4.06 1dmyA1 GLU 138 HB2 0.18 -0.09 0.14 -0.04 2.09 2.28 1dmyA1 GLU 138 HB3 0.10 0.05 0.01 -0.04 1.99 2.11 1dmyA1 GLU 138 HG2 0.07 0.04 0.07 -0.04 2.34 2.48 1dmyA1 GLU 138 HG3 0.10 -0.02 0.14 -0.04 2.34 2.52 1dmyA1 ASN 139 H 0.31 0.04 -0.17 -0.55 8.53 8.17 1dmyA1 ASN 139 HA 0.13 0.35 0.94 -0.75 4.76 5.43 1dmyA1 ASN 139 HB2 0.16 -0.09 0.11 -0.04 2.88 3.02 1dmyA1 ASN 139 HB3 0.21 -0.04 0.14 -0.04 2.79 3.06 1dmyA1 ASN 139 HD21 0.08 -0.02 -0.04 -0.04 7.03 7.01 1dmyA1 ASN 139 HD22 0.11 0.04 -0.00 -0.04 7.74 7.84 1dmyA1 GLY 140 H 0.04 0.59 -0.13 -0.55 8.43 8.38 1dmyA1 GLY 140 HA2 -0.00 -0.11 0.53 -0.51 4.01 3.91 1dmyA1 GLY 140 HA3 -0.21 0.57 0.37 -0.51 4.01 4.22 1dmyA1 LEU 141 H 0.07 0.64 0.06 -0.55 8.37 8.59 1dmyA1 LEU 141 HA 0.30 0.20 1.15 -0.75 4.35 5.25 1dmyA1 LEU 141 HB2 -0.05 -0.06 -0.25 -0.04 1.64 1.24 1dmyA1 LEU 141 HB3 0.08 0.08 -0.00 -0.04 1.64 1.76 1dmyA1 LEU 141 HG -0.05 0.01 -0.36 -0.04 1.64 1.20 1dmyA1 LEU 141 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.69 1dmyA1 LEU 141 HD23 0.03 0.01 -0.30 -0.04 0.89 0.59 1dmyA1 ALA 142 H 0.15 0.51 0.20 -0.55 8.40 8.71 1dmyA1 ALA 142 HA -0.29 0.25 0.88 -0.75 4.34 4.43 1dmyA1 ALA 142 HB3 -0.60 -0.01 -0.05 -0.04 1.41 0.71 1dmyA1 VAL 143 H -0.55 0.57 0.23 -0.55 8.24 7.94 1dmyA1 VAL 143 HA -0.17 0.40 1.14 -0.75 4.13 4.75 1dmyA1 VAL 143 HB -1.74 -0.01 0.01 -0.04 2.12 0.34 1dmyA1 VAL 143 HG13 -0.62 -0.01 -0.25 -0.04 0.97 0.04 1dmyA1 VAL 143 HG23 -0.37 -0.03 -0.24 -0.04 0.95 0.27 1dmyA1 ILE 144 H -0.03 0.37 0.30 -0.55 8.25 8.34 1dmyA1 ILE 144 HA -0.07 0.33 0.92 -0.75 4.18 4.61 1dmyA1 ILE 144 HB 0.01 -0.10 0.12 -0.04 1.89 1.88 1dmyA1 ILE 144 HG12 -0.19 0.04 -0.07 -0.04 1.49 1.23 1dmyA1 ILE 144 HG13 -0.06 0.01 -0.04 -0.04 1.21 1.09 1dmyA1 ILE 144 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.73 1dmyA1 ILE 144 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 1dmyA1 GLY 145 H 0.06 0.59 0.53 -0.55 8.43 9.06 1dmyA1 GLY 145 HA2 0.20 0.40 1.11 -0.51 4.01 5.21 1dmyA1 GLY 145 HA3 0.15 -0.05 0.34 -0.51 4.01 3.94 1dmyA1 VAL 146 H -0.10 0.57 0.33 -0.55 8.24 8.48 1dmyA1 VAL 146 HA -0.11 0.16 0.93 -0.75 4.13 4.36 1dmyA1 VAL 146 HB -0.11 -0.08 0.12 -0.04 2.12 2.01 1dmyA1 VAL 146 HG13 -0.02 0.09 -0.03 -0.04 0.97 0.96 1dmyA1 VAL 146 HG23 -0.06 0.00 -0.20 -0.04 0.95 0.65 1dmyA1 PHE 147 H -0.02 0.27 0.14 -0.55 8.34 8.18 1dmyA1 PHE 147 HA -0.04 0.14 0.87 -0.75 4.62 4.83 1dmyA1 PHE 147 HB2 -0.57 -0.03 0.06 -0.04 3.15 2.56 1dmyA1 PHE 147 HB3 -0.86 0.04 0.03 -0.04 3.06 2.23 1dmyA1 PHE 147 HD2 0.06 0.07 -0.03 -0.04 7.28 7.33 1dmyA1 PHE 147 HE2 0.27 0.09 -0.21 -0.04 7.38 7.50 1dmyA1 PHE 147 HZ 0.10 -0.04 -0.21 -0.04 7.32 7.13 1dmyA1 LEU 148 H 0.14 0.56 0.29 -0.55 8.37 8.82 1dmyA1 LEU 148 HA 0.06 0.25 0.85 -0.75 4.35 4.75 1dmyA1 LEU 148 HB2 0.15 -0.03 -0.03 -0.04 1.64 1.69 1dmyA1 LEU 148 HB3 0.07 -0.01 -0.13 -0.04 1.64 1.52 1dmyA1 LEU 148 HG 0.08 0.02 -0.13 -0.04 1.64 1.57 1dmyA1 LEU 148 HD13 0.08 0.02 -0.25 -0.04 0.93 0.74 1dmyA1 LEU 148 HD23 0.35 -0.02 -0.19 -0.04 0.89 0.99 1dmyA1 LYS 149 H 0.07 0.77 0.32 -0.55 8.42 9.02 1dmyA1 LYS 149 HA 0.18 0.16 0.98 -0.75 4.32 4.88 1dmyA1 LYS 149 HB2 0.27 0.01 0.07 -0.04 1.87 2.18 1dmyA1 LYS 149 HB3 0.17 -0.01 -0.27 -0.04 1.79 1.63 1dmyA1 LYS 149 HG2 0.09 -0.04 -0.34 -0.04 1.46 1.13 1dmyA1 LYS 149 HG3 0.10 0.11 -0.46 -0.04 1.46 1.17 1dmyA1 LYS 149 HD2 0.17 0.02 -0.06 -0.04 1.69 1.78 1dmyA1 LYS 149 HD3 0.16 0.00 -0.11 -0.04 1.68 1.69 1dmyA1 LYS 149 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 1dmyA1 LYS 149 HE3 0.07 -0.05 -0.13 -0.04 2.99 2.84 1dmyA1 LEU 150 H 0.09 0.15 0.17 -0.55 8.37 8.24 1dmyA1 LEU 150 HA 0.02 0.22 0.59 -0.75 4.35 4.43 1dmyA1 LEU 150 HB2 0.04 0.00 0.22 -0.04 1.64 1.87 1dmyA1 LEU 150 HB3 0.02 0.00 0.03 -0.04 1.64 1.65 1dmyA1 LEU 150 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 1dmyA1 LEU 150 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1dmyA1 LEU 150 HD23 -0.00 0.01 0.06 -0.04 0.89 0.92 1dmyA1 GLY 151 H 0.03 0.75 0.27 -0.55 8.43 8.93 1dmyA1 GLY 151 HA2 0.03 0.06 0.41 -0.51 4.01 3.99 1dmyA1 GLY 151 HA3 0.04 -0.02 0.37 -0.51 4.01 3.89 1dmyA1 ALA 152 H 0.04 0.12 0.03 -0.55 8.40 8.04 1dmyA1 ALA 152 HA 0.05 0.05 0.42 -0.75 4.34 4.10 1dmyA1 ALA 152 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 1dmyA1 HIS 153 H 0.14 0.11 0.14 -0.55 8.41 8.25 1dmyA1 HIS 153 HA 0.03 -0.14 0.43 -0.75 4.63 4.20 1dmyA1 HIS 153 HB2 0.01 0.02 0.13 -0.04 3.26 3.38 1dmyA1 HIS 153 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 1dmyA1 HIS 153 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.87 1dmyA1 HIS 153 HE1 0.03 0.03 -0.12 -0.04 7.75 7.65 1dmyA1 HIS 154 H -0.30 0.04 0.23 -0.55 8.41 7.83 1dmyA1 HIS 154 HA -0.07 0.21 0.94 -0.75 4.63 4.96 1dmyA1 HIS 154 HB2 -0.06 0.37 0.22 -0.04 3.26 3.75 1dmyA1 HIS 154 HB3 -0.10 -0.14 0.20 -0.04 3.20 3.12 1dmyA1 HIS 154 HD2 0.04 -0.65 -0.21 -0.04 6.97 6.11 1dmyA1 HIS 154 HE1 0.02 0.12 -0.04 -0.04 7.75 7.81 1dmyA1 GLN 155 H -0.13 0.27 0.13 -0.55 8.47 8.19 1dmyA1 GLN 155 HA 0.12 0.06 0.32 -0.75 4.36 4.11 1dmyA1 GLN 155 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 1dmyA1 GLN 155 HB3 0.07 0.05 0.02 -0.04 2.02 2.11 1dmyA1 GLN 155 HG2 0.01 0.05 0.09 -0.04 2.40 2.51 1dmyA1 GLN 155 HG3 0.03 0.04 0.03 -0.04 2.39 2.46 1dmyA1 GLN 155 HE21 0.11 0.01 -0.03 -0.04 6.97 7.02 1dmyA1 GLN 155 HE22 0.10 0.02 -0.00 -0.04 7.69 7.77 1dmyA1 ALA 156 H 0.14 0.18 -0.02 -0.55 8.40 8.15 1dmyA1 ALA 156 HA 0.23 0.11 0.46 -0.75 4.34 4.38 1dmyA1 ALA 156 HB3 0.22 0.05 -0.01 -0.04 1.41 1.63 1dmyA1 LEU 157 H 0.45 0.11 -0.40 -0.55 8.37 7.98 1dmyA1 LEU 157 HA 0.19 0.12 0.41 -0.75 4.35 4.31 1dmyA1 LEU 157 HB2 -0.16 0.05 0.00 -0.04 1.64 1.49 1dmyA1 LEU 157 HB3 0.00 0.08 0.07 -0.04 1.64 1.75 1dmyA1 LEU 157 HG 0.01 -0.05 -0.17 -0.04 1.64 1.38 1dmyA1 LEU 157 HD13 0.17 0.02 -0.05 -0.04 0.93 1.02 1dmyA1 LEU 157 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.65 1dmyA1 GLN 158 H 0.08 0.38 -0.20 -0.55 8.47 8.18 1dmyA1 GLN 158 HA 0.05 -0.02 0.36 -0.75 4.36 3.99 1dmyA1 GLN 158 HB2 0.14 0.02 0.11 -0.04 2.15 2.38 1dmyA1 GLN 158 HB3 0.14 0.14 0.08 -0.04 2.02 2.34 1dmyA1 GLN 158 HG2 0.19 0.00 -0.02 -0.04 2.40 2.52 1dmyA1 GLN 158 HG3 0.09 0.01 -0.08 -0.04 2.39 2.37 1dmyA1 GLN 158 HE21 0.05 0.03 -0.07 -0.04 6.97 6.94 1dmyA1 GLN 158 HE22 0.04 0.02 -0.05 -0.04 7.69 7.67 1dmyA1 LYS 159 H 0.15 0.26 -0.41 -0.55 8.42 7.87 1dmyA1 LYS 159 HA 0.07 0.02 0.25 -0.75 4.32 3.90 1dmyA1 LYS 159 HB2 0.28 0.20 0.03 -0.04 1.87 2.34 1dmyA1 LYS 159 HB3 0.13 0.01 -0.06 -0.04 1.79 1.83 1dmyA1 LYS 159 HG2 0.13 -0.02 0.01 -0.04 1.46 1.54 1dmyA1 LYS 159 HG3 0.19 0.00 0.04 -0.04 1.46 1.65 1dmyA1 LYS 159 HD2 0.17 -0.04 -0.00 -0.04 1.69 1.77 1dmyA1 LYS 159 HD3 0.38 -0.02 0.02 -0.04 1.68 2.01 1dmyA1 LYS 159 HE2 0.24 0.01 -0.06 -0.04 2.99 3.15 1dmyA1 LYS 159 HE3 0.14 -0.03 -0.01 -0.04 2.99 3.04 1dmyA1 LEU 160 H 0.02 0.40 -0.46 -0.55 8.37 7.79 1dmyA1 LEU 160 HA -0.13 0.11 0.61 -0.75 4.35 4.19 1dmyA1 LEU 160 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 1dmyA1 LEU 160 HB3 -0.11 -0.02 -0.08 -0.04 1.64 1.39 1dmyA1 LEU 160 HG -0.22 0.03 -0.05 -0.04 1.64 1.36 1dmyA1 LEU 160 HD13 0.33 -0.02 -0.09 -0.04 0.93 1.11 1dmyA1 LEU 160 HD23 -0.36 0.00 -0.14 -0.04 0.89 0.35 1dmyA1 VAL 161 H -0.03 0.42 0.04 -0.55 8.24 8.12 1dmyA1 VAL 161 HA -0.14 0.03 0.31 -0.75 4.13 3.58 1dmyA1 VAL 161 HB -0.01 0.04 0.14 -0.04 2.12 2.26 1dmyA1 VAL 161 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1dmyA1 VAL 161 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.88 1dmyA1 ASP 162 H -0.03 0.53 -0.30 -0.55 8.40 8.06 1dmyA1 ASP 162 HA -0.04 0.03 0.40 -0.75 4.63 4.26 1dmyA1 ASP 162 HB2 -0.01 0.11 0.01 -0.04 2.71 2.78 1dmyA1 ASP 162 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.61 1dmyA1 VAL 163 H -0.10 0.41 -0.34 -0.55 8.24 7.66 1dmyA1 VAL 163 HA -0.06 0.16 0.81 -0.75 4.13 4.28 1dmyA1 VAL 163 HB -0.05 -0.05 0.12 -0.04 2.12 2.10 1dmyA1 VAL 163 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.87 1dmyA1 VAL 163 HG23 -0.12 0.04 -0.10 -0.04 0.95 0.73 1dmyA1 LEU 164 H -0.17 0.40 -0.34 -0.55 8.37 7.71 1dmyA1 LEU 164 HA -0.28 0.03 0.33 -0.75 4.35 3.68 1dmyA1 LEU 164 HB2 -0.21 0.16 0.07 -0.04 1.64 1.62 1dmyA1 LEU 164 HB3 -0.28 0.01 -0.10 -0.04 1.64 1.23 1dmyA1 LEU 164 HG -0.41 0.11 -0.07 -0.04 1.64 1.23 1dmyA1 LEU 164 HD13 -0.42 -0.00 -0.20 -0.04 0.93 0.26 1dmyA1 LEU 164 HD23 -1.05 -0.02 -0.14 -0.04 0.89 -0.36 1dmyA1 PRO 165 HA -0.09 0.07 0.34 -0.51 4.44 4.25 1dmyA1 PRO 165 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.18 1dmyA1 PRO 165 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 1dmyA1 PRO 165 HG2 -0.06 0.05 0.03 -0.04 2.03 2.01 1dmyA1 PRO 165 HG3 -0.07 0.02 0.02 -0.04 2.03 1.95 1dmyA1 PRO 165 HD2 -0.08 0.23 -0.21 -0.04 3.68 3.58 1dmyA1 PRO 165 HD3 -0.11 0.18 0.03 -0.04 3.65 3.71 1dmyA1 GLU 166 H -0.07 0.32 -0.68 -0.55 8.60 7.63 1dmyA1 GLU 166 HA -0.02 0.05 0.51 -0.75 4.29 4.08 1dmyA1 GLU 166 HB2 -0.03 0.17 -0.04 -0.04 2.09 2.14 1dmyA1 GLU 166 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 1dmyA1 GLU 166 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.24 1dmyA1 GLU 166 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1dmyA1 VAL 167 H -0.08 0.59 -0.27 -0.55 8.24 7.93 1dmyA1 VAL 167 HA 0.02 0.14 0.79 -0.75 4.13 4.33 1dmyA1 VAL 167 HB 0.03 -0.08 0.06 -0.04 2.12 2.08 1dmyA1 VAL 167 HG13 0.04 -0.01 -0.41 -0.04 0.97 0.55 1dmyA1 VAL 167 HG23 -0.15 0.01 -0.09 -0.04 0.95 0.68 1dmyA1 ARG 168 H -0.09 0.22 -0.19 -0.55 8.46 7.85 1dmyA1 ARG 168 HA -0.11 0.02 0.36 -0.75 4.34 3.86 1dmyA1 ARG 168 HB2 -0.15 0.15 0.07 -0.04 1.90 1.93 1dmyA1 ARG 168 HB3 -0.15 0.06 0.09 -0.04 1.80 1.75 1dmyA1 ARG 168 HG2 -0.56 -0.05 -0.14 -0.04 1.67 0.88 1dmyA1 ARG 168 HG3 -0.51 -0.02 -0.31 -0.04 1.67 0.78 1dmyA1 ARG 168 HD2 -0.15 -0.00 0.00 -0.04 3.22 3.03 1dmyA1 ARG 168 HD3 -0.24 -0.08 -0.05 -0.04 3.22 2.80 1dmyA1 HIS 169 H -0.01 0.04 -0.38 -0.55 8.41 7.52 1dmyA1 HIS 169 HA 0.03 0.29 0.89 -0.75 4.63 5.08 1dmyA1 HIS 169 HB2 0.03 -0.04 -0.01 -0.04 3.26 3.19 1dmyA1 HIS 169 HB3 0.03 -0.04 -0.06 -0.04 3.20 3.09 1dmyA1 HIS 169 HD2 0.03 0.22 -0.25 -0.04 6.97 6.93 1dmyA1 HIS 169 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 1dmyA1 LYS 170 H 0.17 0.46 -0.01 -0.55 8.42 8.48 1dmyA1 LYS 170 HA 0.10 0.01 0.27 -0.75 4.32 3.95 1dmyA1 LYS 170 HB2 0.12 0.21 -0.33 -0.04 1.87 1.83 1dmyA1 LYS 170 HB3 0.11 -0.20 -0.23 -0.04 1.79 1.43 1dmyA1 LYS 170 HG2 0.10 -0.04 -0.21 -0.04 1.46 1.27 1dmyA1 LYS 170 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.47 1dmyA1 LYS 170 HD2 0.11 0.33 0.15 -0.04 1.69 2.23 1dmyA1 LYS 170 HD3 0.09 -0.21 -0.02 -0.04 1.68 1.50 1dmyA1 LYS 170 HE2 0.05 -0.05 0.04 -0.04 2.99 2.99 1dmyA1 LYS 170 HE3 0.06 -0.08 -0.02 -0.04 2.99 2.92 1dmyA1 ASP 171 H 0.17 0.50 0.20 -0.55 8.40 8.73 1dmyA1 ASP 171 HA 0.33 0.07 0.39 -0.75 4.63 4.66 1dmyA1 ASP 171 HB2 0.10 0.16 -0.06 -0.04 2.71 2.88 1dmyA1 ASP 171 HB3 0.11 -0.07 0.17 -0.04 2.70 2.87 1dmyA1 THR 172 H 0.15 0.42 -0.31 -0.55 8.28 7.99 1dmyA1 THR 172 HA 0.08 0.02 0.58 -0.75 4.39 4.31 1dmyA1 THR 172 HB 0.10 0.02 0.15 -0.04 4.32 4.55 1dmyA1 THR 172 HG23 0.06 0.01 0.12 -0.04 1.22 1.37 1dmyA1 GLN 173 H 0.04 0.21 0.30 -0.55 8.47 8.48 1dmyA1 GLN 173 HA 0.20 0.24 0.98 -0.75 4.36 5.04 1dmyA1 GLN 173 HB2 -0.11 -0.03 0.01 -0.04 2.15 1.98 1dmyA1 GLN 173 HB3 -0.01 0.03 -0.14 -0.04 2.02 1.86 1dmyA1 GLN 173 HG2 -0.14 -0.03 -0.09 -0.04 2.40 2.10 1dmyA1 GLN 173 HG3 -0.36 -0.04 -0.05 -0.04 2.39 1.90 1dmyA1 GLN 173 HE21 -0.07 0.03 0.07 -0.04 6.97 6.96 1dmyA1 GLN 173 HE22 -0.21 -0.06 -0.01 -0.04 7.69 7.38 1dmyA1 VAL 174 H 0.13 0.61 0.35 -0.55 8.24 8.77 1dmyA1 VAL 174 HA 0.01 0.06 0.73 -0.75 4.13 4.17 1dmyA1 VAL 174 HB 0.01 0.06 -0.10 -0.04 2.12 2.05 1dmyA1 VAL 174 HG13 0.01 0.05 0.00 -0.04 0.97 0.99 1dmyA1 VAL 174 HG23 -0.00 0.03 0.09 -0.04 0.95 1.02 1dmyA1 ALA 175 H 0.01 0.08 0.16 -0.55 8.40 8.10 1dmyA1 ALA 175 HA 0.07 0.10 0.71 -0.75 4.34 4.47 1dmyA1 ALA 175 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 1dmyA1 MET 176 H 0.02 0.94 0.45 -0.55 8.47 9.33 1dmyA1 MET 176 HA -0.01 0.09 0.86 -0.75 4.52 4.71 1dmyA1 MET 176 HB2 -0.08 -0.07 -0.61 -0.04 2.15 1.34 1dmyA1 MET 176 HB3 -0.07 0.17 -0.24 -0.04 2.03 1.85 1dmyA1 MET 176 HG2 -0.03 0.01 -0.32 -0.04 2.63 2.25 1dmyA1 MET 176 HG3 -0.13 -0.06 -0.30 -0.04 2.56 2.03 1dmyA1 MET 176 HE3 -0.21 -0.01 -0.16 -0.04 2.10 1.68 1dmyA1 GLY 177 H 0.03 0.05 0.04 -0.55 8.43 8.01 1dmyA1 GLY 177 HA2 0.03 0.17 0.73 -0.51 4.01 4.43 1dmyA1 GLY 177 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1dmyA1 PRO 178 HA 0.10 0.33 0.44 -0.51 4.44 4.80 1dmyA1 PRO 178 HB2 0.08 -0.05 -0.04 -0.04 2.28 2.23 1dmyA1 PRO 178 HB3 0.08 -0.12 -0.24 -0.04 2.02 1.70 1dmyA1 PRO 178 HG2 0.05 -0.01 0.06 -0.04 2.03 2.09 1dmyA1 PRO 178 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 1dmyA1 PRO 178 HD2 0.06 0.05 0.17 -0.04 3.68 3.92 1dmyA1 PRO 178 HD3 0.05 0.13 0.23 -0.04 3.65 4.01 1dmyA1 PHE 179 H 0.24 0.50 0.28 -0.55 8.34 8.82 1dmyA1 PHE 179 HA 0.12 0.05 0.58 -0.75 4.62 4.62 1dmyA1 PHE 179 HB2 0.10 0.15 -0.24 -0.04 3.15 3.11 1dmyA1 PHE 179 HB3 0.16 -0.00 -0.03 -0.04 3.06 3.14 1dmyA1 PHE 179 HD2 0.31 0.01 -0.21 -0.04 7.28 7.35 1dmyA1 PHE 179 HE2 0.14 0.08 -0.13 -0.04 7.38 7.42 1dmyA1 PHE 179 HZ 0.16 -0.03 -0.26 -0.04 7.32 7.14 1dmyA1 ASP 180 H -0.47 0.21 0.05 -0.55 8.40 7.64 1dmyA1 ASP 180 HA 0.07 0.21 0.79 -0.75 4.63 4.94 1dmyA1 ASP 180 HB2 -0.02 0.00 0.03 -0.04 2.71 2.68 1dmyA1 ASP 180 HB3 -0.14 0.01 0.15 -0.04 2.70 2.67 1dmyA1 PRO 181 HA -0.05 0.11 0.22 -0.51 4.44 4.21 1dmyA1 PRO 181 HB2 -0.50 0.02 -0.10 -0.04 2.28 1.66 1dmyA1 PRO 181 HB3 -0.59 0.08 -0.03 -0.04 2.02 1.44 1dmyA1 PRO 181 HG2 -0.85 0.05 -0.07 -0.04 2.03 1.12 1dmyA1 PRO 181 HG3 0.26 0.11 -0.09 -0.04 2.03 2.27 1dmyA1 PRO 181 HD2 -0.10 0.01 0.07 -0.04 3.68 3.62 1dmyA1 PRO 181 HD3 0.13 0.39 0.19 -0.04 3.65 4.31 1dmyA1 SER 182 H 0.18 0.09 -0.36 -0.55 8.46 7.82 1dmyA1 SER 182 HA 0.09 0.10 0.33 -0.75 4.49 4.24 1dmyA1 SER 182 HB2 0.02 0.01 -0.09 -0.04 3.95 3.85 1dmyA1 SER 182 HB3 -0.00 0.09 0.02 -0.04 3.93 4.00 1dmyA1 CYS 183 H -0.09 0.47 -0.42 -0.55 8.50 7.91 1dmyA1 CYS 183 HA 0.01 0.09 0.41 -0.75 4.58 4.33 1dmyA1 CYS 183 HB2 -0.18 0.11 0.01 -0.04 2.97 2.87 1dmyA1 CYS 183 HB3 0.02 -0.11 0.08 -0.04 2.97 2.92 1dmyA1 LEU 184 H -0.01 0.62 -0.50 -0.55 8.37 7.93 1dmyA1 LEU 184 HA 0.05 0.06 0.68 -0.75 4.35 4.39 1dmyA1 LEU 184 HB2 -0.14 0.19 0.03 -0.04 1.64 1.68 1dmyA1 LEU 184 HB3 -0.09 -0.05 -0.01 -0.04 1.64 1.45 1dmyA1 LEU 184 HG 0.22 -0.07 -0.24 -0.04 1.64 1.51 1dmyA1 LEU 184 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1dmyA1 LEU 184 HD23 0.09 0.00 -0.20 -0.04 0.89 0.74 1dmyA1 MET 185 H 0.01 0.26 -0.23 -0.55 8.47 7.97 1dmyA1 MET 185 HA -0.01 0.10 0.58 -0.75 4.52 4.45 1dmyA1 MET 185 HB2 0.00 0.08 0.09 -0.04 2.15 2.28 1dmyA1 MET 185 HB3 -0.01 0.11 0.03 -0.04 2.03 2.13 1dmyA1 MET 185 HG2 -0.03 0.01 -0.11 -0.04 2.63 2.46 1dmyA1 MET 185 HG3 -0.01 -0.05 -0.12 -0.04 2.56 2.34 1dmyA1 MET 185 HE3 0.07 -0.02 -0.13 -0.04 2.10 1.98 1dmyA1 PRO 186 HA 0.03 0.03 0.51 -0.51 4.44 4.50 1dmyA1 PRO 186 HB2 0.01 -0.14 0.03 -0.04 2.28 2.14 1dmyA1 PRO 186 HB3 0.03 0.11 -0.12 -0.04 2.02 1.99 1dmyA1 PRO 186 HG2 0.00 0.17 0.03 -0.04 2.03 2.20 1dmyA1 PRO 186 HG3 0.02 0.20 0.12 -0.04 2.03 2.33 1dmyA1 PRO 186 HD2 -0.00 0.02 0.17 -0.04 3.68 3.83 1dmyA1 PRO 186 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1dmyA1 ALA 187 H 0.00 0.06 0.13 -0.55 8.40 8.05 1dmyA1 ALA 187 HA -0.01 0.13 0.43 -0.75 4.34 4.13 1dmyA1 ALA 187 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1dmyA1 CYS 188 H -0.02 0.03 -0.02 -0.55 8.50 7.93 1dmyA1 CYS 188 HA -0.04 0.05 0.54 -0.75 4.58 4.38 1dmyA1 CYS 188 HB2 -0.05 0.02 0.11 -0.04 2.97 3.00 1dmyA1 CYS 188 HB3 -0.06 0.02 0.13 -0.04 2.97 3.02 1dmyA1 ARG 189 H -0.02 0.11 0.15 -0.55 8.46 8.14 1dmyA1 ARG 189 HA 0.01 0.31 0.90 -0.75 4.34 4.80 1dmyA1 ARG 189 HB2 0.02 -0.05 0.12 -0.04 1.90 1.95 1dmyA1 ARG 189 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 1dmyA1 ARG 189 HG2 -0.01 0.17 -0.11 -0.04 1.67 1.67 1dmyA1 ARG 189 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 1dmyA1 ARG 189 HD2 -0.03 -0.11 -0.06 -0.04 3.22 2.98 1dmyA1 ARG 189 HD3 -0.01 0.12 -0.30 -0.04 3.22 2.99 1dmyA1 ASP 190 H -0.10 0.01 -0.20 -0.55 8.40 7.56 1dmyA1 ASP 190 HA -0.03 0.07 0.39 -0.75 4.63 4.31 1dmyA1 ASP 190 HB2 -0.50 -0.03 0.06 -0.04 2.71 2.21 1dmyA1 ASP 190 HB3 -0.99 -0.01 -0.05 -0.04 2.70 1.62 1dmyA1 TYR 191 H -0.22 0.08 0.26 -0.55 8.29 7.86 1dmyA1 TYR 191 HA -0.15 0.14 1.04 -0.75 4.56 4.84 1dmyA1 TYR 191 HB2 0.12 0.13 0.06 -0.04 3.06 3.33 1dmyA1 TYR 191 HB3 0.02 0.03 -0.34 -0.04 2.98 2.65 1dmyA1 TYR 191 HD2 0.06 0.29 -0.19 -0.04 7.15 7.27 1dmyA1 TYR 191 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1dmyA1 TRP 192 H 0.60 0.60 0.40 -0.55 7.97 9.03 1dmyA1 TRP 192 HA 0.16 0.19 0.97 -0.75 4.62 5.17 1dmyA1 TRP 192 HB2 0.29 -0.03 0.04 -0.04 3.23 3.48 1dmyA1 TRP 192 HB3 0.24 0.08 -0.05 -0.04 3.23 3.47 1dmyA1 TRP 192 HD1 0.08 0.06 -0.25 -0.04 7.22 7.07 1dmyA1 TRP 192 HE1 0.24 -0.04 -0.17 -0.04 10.20 10.19 1dmyA1 TRP 192 HE3 0.31 0.10 -0.19 -0.04 7.59 7.78 1dmyA1 TRP 192 HZ2 0.35 -0.05 -0.12 -0.04 7.44 7.58 1dmyA1 TRP 192 HZ3 0.34 0.16 -0.28 -0.04 7.13 7.31 1dmyA1 TRP 192 HH2 0.16 0.05 -0.05 -0.04 7.19 7.31 1dmyA1 THR 193 H 0.39 0.67 0.42 -0.55 8.28 9.21 1dmyA1 THR 193 HA 0.32 0.51 1.04 -0.75 4.39 5.51 1dmyA1 THR 193 HB 0.37 -0.06 -0.02 -0.04 4.32 4.57 1dmyA1 THR 193 HG23 0.23 -0.01 -0.02 -0.04 1.22 1.38 1dmyA1 TYR 194 H 0.09 0.42 0.35 -0.55 8.29 8.60 1dmyA1 TYR 194 HA 0.14 0.15 0.47 -0.75 4.56 4.56 1dmyA1 TYR 194 HB2 0.11 0.06 0.04 -0.04 3.06 3.23 1dmyA1 TYR 194 HB3 0.15 0.05 -0.16 -0.04 2.98 2.98 1dmyA1 TYR 194 HD2 0.16 0.19 -0.37 -0.04 7.15 7.09 1dmyA1 TYR 194 HE2 0.06 0.01 -0.29 -0.04 6.85 6.59 1dmyA1 PRO 195 HA 0.11 0.17 0.79 -0.51 4.44 5.00 1dmyA1 PRO 195 HB2 0.17 0.02 0.08 -0.04 2.28 2.50 1dmyA1 PRO 195 HB3 0.11 0.07 0.11 -0.04 2.02 2.28 1dmyA1 PRO 195 HG2 0.12 -0.00 0.12 -0.04 2.03 2.23 1dmyA1 PRO 195 HG3 0.12 0.02 0.07 -0.04 2.03 2.20 1dmyA1 PRO 195 HD2 0.27 0.09 0.23 -0.04 3.68 4.23 1dmyA1 PRO 195 HD3 0.22 0.16 0.26 -0.04 3.65 4.25 1dmyA1 GLY 196 H 0.20 0.77 0.26 -0.55 8.43 9.12 1dmyA1 GLY 196 HA2 0.31 0.23 0.50 -0.51 4.01 4.55 1dmyA1 GLY 196 HA3 0.48 -0.12 0.10 -0.51 4.01 3.96 1dmyA1 SER 197 H 0.35 0.09 0.07 -0.55 8.46 8.43 1dmyA1 SER 197 HA 0.16 0.06 1.08 -0.75 4.49 5.03 1dmyA1 SER 197 HB2 0.10 0.07 -0.27 -0.04 3.95 3.81 1dmyA1 SER 197 HB3 0.12 0.07 -0.23 -0.04 3.93 3.85 1dmyA1 LEU 198 H 0.11 0.40 0.13 -0.55 8.37 8.47 1dmyA1 LEU 198 HA 0.21 0.01 0.42 -0.75 4.35 4.23 1dmyA1 LEU 198 HB2 0.07 -0.10 0.20 -0.04 1.64 1.77 1dmyA1 LEU 198 HB3 0.11 -0.02 0.10 -0.04 1.64 1.78 1dmyA1 LEU 198 HG 0.04 0.09 0.13 -0.04 1.64 1.85 1dmyA1 LEU 198 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1dmyA1 LEU 198 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 1dmyA1 THR 199 H 0.30 0.07 0.09 -0.55 8.28 8.20 1dmyA1 THR 199 HA 0.12 0.34 0.80 -0.75 4.39 4.89 1dmyA1 THR 199 HB 0.11 0.04 0.12 -0.04 4.32 4.55 1dmyA1 THR 199 HG23 0.15 0.01 -0.25 -0.04 1.22 1.09 1dmyA1 THR 200 H 0.11 0.11 -0.24 -0.55 8.28 7.71 1dmyA1 THR 200 HA -0.09 0.22 0.63 -0.75 4.39 4.40 1dmyA1 THR 200 HB -0.28 0.05 0.08 -0.04 4.32 4.12 1dmyA1 THR 200 HG23 0.13 -0.01 -0.22 -0.04 1.22 1.07 1dmyA1 PRO 201 HA -0.03 0.01 0.35 -0.51 4.44 4.26 1dmyA1 PRO 201 HB2 -0.07 0.01 0.01 -0.04 2.28 2.19 1dmyA1 PRO 201 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 1dmyA1 PRO 201 HG2 -0.11 0.05 0.04 -0.04 2.03 1.97 1dmyA1 PRO 201 HG3 -0.07 0.08 -0.00 -0.04 2.03 2.00 1dmyA1 PRO 201 HD2 -0.20 0.10 0.15 -0.04 3.68 3.69 1dmyA1 PRO 201 HD3 -0.15 0.19 0.11 -0.04 3.65 3.76 1dmyA1 PRO 202 HA -0.02 0.06 0.30 -0.51 4.44 4.28 1dmyA1 PRO 202 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 1dmyA1 PRO 202 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1dmyA1 PRO 202 HG2 -0.01 -0.11 0.03 -0.04 2.03 1.89 1dmyA1 PRO 202 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1dmyA1 PRO 202 HD2 -0.01 0.12 0.26 -0.04 3.68 4.01 1dmyA1 PRO 202 HD3 -0.02 0.08 0.23 -0.04 3.65 3.89 1dmyA1 LEU 203 H 0.01 0.47 0.15 -0.55 8.37 8.46 1dmyA1 LEU 203 HA 0.05 0.22 0.32 -0.75 4.35 4.20 1dmyA1 LEU 203 HB2 0.01 0.18 -0.02 -0.04 1.64 1.78 1dmyA1 LEU 203 HB3 0.03 0.03 0.12 -0.04 1.64 1.78 1dmyA1 LEU 203 HG -0.01 -0.23 -0.62 -0.04 1.64 0.74 1dmyA1 LEU 203 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 1dmyA1 LEU 203 HD23 0.03 0.05 -0.36 -0.04 0.89 0.57 1dmyA1 ALA 204 H 0.02 -0.00 -0.18 -0.55 8.40 7.69 1dmyA1 ALA 204 HA 0.02 0.10 0.44 -0.75 4.34 4.15 1dmyA1 ALA 204 HB3 -0.01 0.04 0.10 -0.04 1.41 1.51 1dmyA1 GLU 205 H 0.04 0.14 0.10 -0.55 8.60 8.33 1dmyA1 GLU 205 HA 0.10 0.20 0.80 -0.75 4.29 4.63 1dmyA1 GLU 205 HB2 0.06 -0.08 0.23 -0.04 2.09 2.26 1dmyA1 GLU 205 HB3 0.09 0.12 0.12 -0.04 1.99 2.27 1dmyA1 GLU 205 HG2 0.07 0.15 -0.21 -0.04 2.34 2.32 1dmyA1 GLU 205 HG3 0.05 -0.04 0.07 -0.04 2.34 2.37 1dmyA1 SER 206 H 0.04 0.23 -0.27 -0.55 8.46 7.91 1dmyA1 SER 206 HA 0.04 0.37 0.71 -0.75 4.49 4.85 1dmyA1 SER 206 HB2 -0.04 -0.16 0.04 -0.04 3.95 3.74 1dmyA1 SER 206 HB3 -0.03 -0.03 -0.39 -0.04 3.93 3.44 1dmyA1 VAL 207 H 0.06 0.34 -0.11 -0.55 8.24 7.97 1dmyA1 VAL 207 HA -0.10 0.32 0.86 -0.75 4.13 4.46 1dmyA1 VAL 207 HB 0.03 -0.01 -0.38 -0.04 2.12 1.71 1dmyA1 VAL 207 HG13 -1.09 -0.03 -0.50 -0.04 0.97 -0.70 1dmyA1 VAL 207 HG23 -0.06 -0.02 -0.34 -0.04 0.95 0.50 1dmyA1 THR 208 H -0.19 0.54 0.32 -0.55 8.28 8.40 1dmyA1 THR 208 HA -0.05 0.12 0.72 -0.75 4.39 4.42 1dmyA1 THR 208 HB -0.22 -0.10 0.21 -0.04 4.32 4.17 1dmyA1 THR 208 HG23 -0.08 0.00 -0.13 -0.04 1.22 0.97 1dmyA1 TRP 209 H -0.08 0.79 0.30 -0.55 7.97 8.44 1dmyA1 TRP 209 HA -0.19 0.17 0.97 -0.75 4.62 4.81 1dmyA1 TRP 209 HB2 -1.20 0.17 0.04 -0.04 3.23 2.20 1dmyA1 TRP 209 HB3 -0.40 -0.06 -0.17 -0.04 3.23 2.56 1dmyA1 TRP 209 HD1 -0.32 0.07 -0.28 -0.04 7.22 6.65 1dmyA1 TRP 209 HE1 -0.00 0.25 -0.14 -0.04 10.20 10.27 1dmyA1 TRP 209 HE3 -0.17 0.02 -0.19 -0.04 7.59 7.20 1dmyA1 TRP 209 HZ2 -0.06 0.04 -0.10 -0.04 7.44 7.28 1dmyA1 TRP 209 HZ3 -0.34 -0.02 -0.21 -0.04 7.13 6.51 1dmyA1 TRP 209 HH2 -1.10 -0.04 -0.13 -0.04 7.19 5.89 1dmyA1 ILE 210 H -0.01 0.77 0.31 -0.55 8.25 8.77 1dmyA1 ILE 210 HA 0.14 0.29 1.02 -0.75 4.18 4.87 1dmyA1 ILE 210 HB -0.17 -0.04 0.11 -0.04 1.89 1.75 1dmyA1 ILE 210 HG12 -0.17 0.04 -0.13 -0.04 1.49 1.18 1dmyA1 ILE 210 HG13 -0.18 -0.02 -0.51 -0.04 1.21 0.47 1dmyA1 ILE 210 HG23 -0.41 -0.02 -0.13 -0.04 0.93 0.34 1dmyA1 ILE 210 HD13 -0.35 -0.02 -0.17 -0.04 0.88 0.31 1dmyA1 VAL 211 H 0.38 0.62 0.27 -0.55 8.24 8.95 1dmyA1 VAL 211 HA 0.11 0.12 1.10 -0.75 4.13 4.71 1dmyA1 VAL 211 HB 0.52 -0.06 0.06 -0.04 2.12 2.59 1dmyA1 VAL 211 HG13 0.13 0.02 -0.16 -0.04 0.97 0.92 1dmyA1 VAL 211 HG23 -0.06 0.00 -0.21 -0.04 0.95 0.64 1dmyA1 GLN 212 H 0.08 0.73 0.36 -0.55 8.47 9.09 1dmyA1 GLN 212 HA 0.15 0.12 0.70 -0.75 4.36 4.57 1dmyA1 GLN 212 HB2 0.04 0.07 0.21 -0.04 2.15 2.43 1dmyA1 GLN 212 HB3 0.08 0.08 0.02 -0.04 2.02 2.17 1dmyA1 GLN 212 HG2 0.02 0.08 0.05 -0.04 2.40 2.50 1dmyA1 GLN 212 HG3 0.04 0.02 -0.03 -0.04 2.39 2.38 1dmyA1 GLN 212 HE21 -0.07 -0.05 -0.10 -0.04 6.97 6.71 1dmyA1 GLN 212 HE22 0.05 -0.03 -0.14 -0.04 7.69 7.54 1dmyA1 LYS 213 H -0.11 0.63 0.33 -0.55 8.42 8.72 1dmyA1 LYS 213 HA 0.36 0.04 0.33 -0.75 4.32 4.29 1dmyA1 LYS 213 HB2 -1.02 -0.03 -0.05 -0.04 1.87 0.73 1dmyA1 LYS 213 HB3 -0.47 -0.04 0.05 -0.04 1.79 1.29 1dmyA1 LYS 213 HG2 -0.10 0.04 -0.15 -0.04 1.46 1.20 1dmyA1 LYS 213 HG3 -0.22 -0.01 -0.04 -0.04 1.46 1.15 1dmyA1 LYS 213 HD2 -0.36 -0.02 -0.07 -0.04 1.69 1.20 1dmyA1 LYS 213 HD3 -1.62 -0.06 -0.09 -0.04 1.68 -0.14 1dmyA1 LYS 213 HE2 -0.64 0.03 -0.05 -0.04 2.99 2.29 1dmyA1 LYS 213 HE3 -0.31 0.04 -0.10 -0.04 2.99 2.58 1dmyA1 THR 214 H -0.02 0.10 -0.09 -0.55 8.28 7.72 1dmyA1 THR 214 HA 0.03 0.16 0.69 -0.75 4.39 4.52 1dmyA1 THR 214 HB 0.00 0.03 0.10 -0.04 4.32 4.41 1dmyA1 THR 214 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1dmyA1 PRO 215 HA 0.04 0.20 0.69 -0.51 4.44 4.86 1dmyA1 PRO 215 HB2 -0.04 0.00 -0.19 -0.04 2.28 2.01 1dmyA1 PRO 215 HB3 -0.37 -0.01 -0.03 -0.04 2.02 1.57 1dmyA1 PRO 215 HG2 0.05 -0.04 -0.00 -0.04 2.03 2.00 1dmyA1 PRO 215 HG3 0.10 0.02 0.01 -0.04 2.03 2.11 1dmyA1 PRO 215 HD2 0.05 -0.02 0.28 -0.04 3.68 3.94 1dmyA1 PRO 215 HD3 0.05 0.31 0.22 -0.04 3.65 4.19 1dmyA1 VAL 216 H 0.03 0.63 0.35 -0.55 8.24 8.70 1dmyA1 VAL 216 HA 0.07 0.05 0.75 -0.75 4.13 4.25 1dmyA1 VAL 216 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 1dmyA1 VAL 216 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.86 1dmyA1 VAL 216 HG23 0.05 0.12 -0.16 -0.04 0.95 0.91 1dmyA1 GLU 217 H 0.09 0.10 0.12 -0.55 8.60 8.36 1dmyA1 GLU 217 HA 0.07 0.37 0.83 -0.75 4.29 4.80 1dmyA1 GLU 217 HB2 0.06 -0.05 0.07 -0.04 2.09 2.14 1dmyA1 GLU 217 HB3 0.05 -0.12 -0.05 -0.04 1.99 1.84 1dmyA1 GLU 217 HG2 0.06 0.12 -0.19 -0.04 2.34 2.29 1dmyA1 GLU 217 HG3 0.05 0.02 -0.04 -0.04 2.34 2.33 1dmyA1 VAL 218 H 0.04 0.64 0.34 -0.55 8.24 8.71 1dmyA1 VAL 218 HA 0.03 0.06 0.71 -0.75 4.13 4.17 1dmyA1 VAL 218 HB -0.10 -0.10 0.03 -0.04 2.12 1.92 1dmyA1 VAL 218 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.59 1dmyA1 VAL 218 HG23 -0.07 0.03 -0.27 -0.04 0.95 0.60 1dmyA1 SER 219 H -0.03 -0.05 0.09 -0.55 8.46 7.92 1dmyA1 SER 219 HA 0.01 0.38 0.76 -0.75 4.49 4.89 1dmyA1 SER 219 HB2 0.04 0.04 0.14 -0.04 3.95 4.13 1dmyA1 SER 219 HB3 0.08 0.02 -0.04 -0.04 3.93 3.95 1dmyA1 PRO 220 HA -0.07 0.12 0.42 -0.51 4.44 4.40 1dmyA1 PRO 220 HB2 -0.03 -0.00 0.12 -0.04 2.28 2.33 1dmyA1 PRO 220 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 1dmyA1 PRO 220 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 1dmyA1 PRO 220 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 1dmyA1 PRO 220 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 1dmyA1 PRO 220 HD3 0.00 0.27 0.30 -0.04 3.65 4.18 1dmyA1 SER 221 H -0.02 0.15 -0.08 -0.55 8.46 7.96 1dmyA1 SER 221 HA -0.05 0.11 0.29 -0.75 4.49 4.08 1dmyA1 SER 221 HB2 -0.02 0.08 -0.00 -0.04 3.95 3.97 1dmyA1 SER 221 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 1dmyA1 GLN 222 H -0.07 0.10 -0.48 -0.55 8.47 7.48 1dmyA1 GLN 222 HA -0.10 0.11 0.47 -0.75 4.36 4.09 1dmyA1 GLN 222 HB2 -0.15 0.12 0.08 -0.04 2.15 2.16 1dmyA1 GLN 222 HB3 -0.18 0.05 -0.05 -0.04 2.02 1.80 1dmyA1 GLN 222 HG2 -0.01 0.08 -0.03 -0.04 2.40 2.40 1dmyA1 GLN 222 HG3 0.05 -0.09 -0.01 -0.04 2.39 2.30 1dmyA1 GLN 222 HE21 -0.22 0.32 0.12 -0.04 6.97 7.14 1dmyA1 GLN 222 HE22 -0.09 0.03 -0.15 -0.04 7.69 7.44 1dmyA1 LEU 223 H -0.24 0.32 -0.12 -0.55 8.37 7.78 1dmyA1 LEU 223 HA -0.94 0.04 0.32 -0.75 4.35 3.02 1dmyA1 LEU 223 HB2 -0.22 0.02 0.07 -0.04 1.64 1.47 1dmyA1 LEU 223 HB3 -0.21 0.04 -0.09 -0.04 1.64 1.34 1dmyA1 LEU 223 HG -0.39 -0.05 -0.12 -0.04 1.64 1.05 1dmyA1 LEU 223 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1dmyA1 LEU 223 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.54 1dmyA1 SER 224 H -0.17 0.51 -0.18 -0.55 8.46 8.08 1dmyA1 SER 224 HA -0.12 0.06 0.37 -0.75 4.49 4.05 1dmyA1 SER 224 HB2 -0.09 0.12 0.03 -0.04 3.95 3.97 1dmyA1 SER 224 HB3 -0.07 -0.00 -0.02 -0.04 3.93 3.80 1dmyA1 MET 225 H -0.15 0.29 -0.37 -0.55 8.47 7.70 1dmyA1 MET 225 HA -0.09 0.03 0.28 -0.75 4.52 3.98 1dmyA1 MET 225 HB2 -0.09 0.20 0.10 -0.04 2.15 2.32 1dmyA1 MET 225 HB3 -0.10 0.00 -0.04 -0.04 2.03 1.84 1dmyA1 MET 225 HG2 -0.08 0.10 0.07 -0.04 2.63 2.68 1dmyA1 MET 225 HG3 -0.07 -0.04 0.01 -0.04 2.56 2.42 1dmyA1 MET 225 HE3 -0.06 -0.02 -0.10 -0.04 2.10 1.87 1dmyA1 PHE 226 H -0.17 0.28 -0.44 -0.55 8.34 7.46 1dmyA1 PHE 226 HA -0.67 -0.00 0.38 -0.75 4.62 3.57 1dmyA1 PHE 226 HB2 -0.88 0.31 0.11 -0.04 3.15 2.66 1dmyA1 PHE 226 HB3 -2.64 -0.02 -0.05 -0.04 3.06 0.30 1dmyA1 PHE 226 HD2 -0.54 -0.01 -0.11 -0.04 7.28 6.58 1dmyA1 PHE 226 HE2 -0.26 -0.05 -0.13 -0.04 7.38 6.91 1dmyA1 PHE 226 HZ -0.78 -0.05 -0.13 -0.04 7.32 6.32 1dmyA1 ARG 227 H -0.17 0.33 -0.33 -0.55 8.46 7.74 1dmyA1 ARG 227 HA 0.23 0.25 0.46 -0.75 4.34 4.53 1dmyA1 ARG 227 HB2 -0.01 0.12 0.11 -0.04 1.90 2.08 1dmyA1 ARG 227 HB3 0.09 -0.07 0.13 -0.04 1.80 1.91 1dmyA1 ARG 227 HG2 0.36 0.01 -0.03 -0.04 1.67 1.97 1dmyA1 ARG 227 HG3 -0.08 0.04 0.03 -0.04 1.67 1.62 1dmyA1 ARG 227 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.08 1dmyA1 ARG 227 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 1dmyA1 THR 228 H -0.08 0.39 -0.60 -0.55 8.28 7.44 1dmyA1 THR 228 HA -0.02 0.11 0.81 -0.75 4.39 4.54 1dmyA1 THR 228 HB -0.06 -0.08 0.09 -0.04 4.32 4.23 1dmyA1 THR 228 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 1dmyA1 LEU 229 H -0.01 0.29 -0.12 -0.55 8.37 7.98 1dmyA1 LEU 229 HA -0.07 0.08 0.62 -0.75 4.35 4.23 1dmyA1 LEU 229 HB2 0.16 0.08 0.07 -0.04 1.64 1.90 1dmyA1 LEU 229 HB3 0.02 -0.01 0.05 -0.04 1.64 1.67 1dmyA1 LEU 229 HG -0.15 0.10 0.07 -0.04 1.64 1.63 1dmyA1 LEU 229 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1dmyA1 LEU 229 HD23 -0.16 0.01 -0.20 -0.04 0.89 0.51 1dmyA1 LEU 230 H -0.05 0.43 0.24 -0.55 8.37 8.44 1dmyA1 LEU 230 HA -0.06 0.05 1.00 -0.75 4.35 4.58 1dmyA1 LEU 230 HB2 0.00 0.30 0.20 -0.04 1.64 2.10 1dmyA1 LEU 230 HB3 0.08 -0.25 0.07 -0.04 1.64 1.51 1dmyA1 LEU 230 HG 0.06 -0.24 -0.14 -0.04 1.64 1.29 1dmyA1 LEU 230 HD13 -0.00 0.01 -0.37 -0.04 0.93 0.53 1dmyA1 LEU 230 HD23 -0.10 0.02 -0.12 -0.04 0.89 0.65 1dmyA1 PHE 231 H 0.10 0.82 0.27 -0.55 8.34 8.98 1dmyA1 PHE 231 HA 0.03 0.12 0.53 -0.75 4.62 4.54 1dmyA1 PHE 231 HB2 0.03 -0.00 0.08 -0.04 3.15 3.22 1dmyA1 PHE 231 HB3 0.03 -0.04 0.04 -0.04 3.06 3.04 1dmyA1 PHE 231 HD2 0.02 0.26 -0.00 -0.04 7.28 7.51 1dmyA1 PHE 231 HE2 -0.08 0.03 0.13 -0.04 7.38 7.42 1dmyA1 PHE 231 HZ -0.16 0.07 -0.07 -0.04 7.32 7.12 1dmyA1 SER 232 H 0.18 0.06 0.06 -0.55 8.46 8.21 1dmyA1 SER 232 HA 0.12 0.10 0.72 -0.75 4.49 4.68 1dmyA1 SER 232 HB2 0.09 -0.01 -0.11 -0.04 3.95 3.89 1dmyA1 SER 232 HB3 0.11 0.05 0.09 -0.04 3.93 4.14 1dmyA1 GLY 233 H 0.07 0.06 0.11 -0.55 8.43 8.13 1dmyA1 GLY 233 HA2 0.11 0.10 0.60 -0.51 4.01 4.31 1dmyA1 GLY 233 HA3 0.04 0.06 0.37 -0.51 4.01 3.96 1dmyA1 ARG 234 H -0.10 0.16 0.14 -0.55 8.46 8.12 1dmyA1 ARG 234 HA -0.64 0.11 0.51 -0.75 4.34 3.57 1dmyA1 ARG 234 HB2 -0.13 -0.01 0.11 -0.04 1.90 1.84 1dmyA1 ARG 234 HB3 -0.21 0.01 0.06 -0.04 1.80 1.61 1dmyA1 ARG 234 HG2 -0.59 0.03 0.02 -0.04 1.67 1.09 1dmyA1 ARG 234 HG3 -0.15 0.03 0.06 -0.04 1.67 1.57 1dmyA1 ARG 234 HD2 -0.05 -0.00 0.02 -0.04 3.22 3.15 1dmyA1 ARG 234 HD3 -0.08 -0.02 0.02 -0.04 3.22 3.10 1dmyA1 GLY 235 H -0.13 0.17 0.11 -0.55 8.43 8.02 1dmyA1 GLY 235 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.81 1dmyA1 GLY 235 HA3 -0.04 0.11 0.53 -0.51 4.01 4.10 1dmyA1 GLU 236 H -0.02 0.22 -0.79 -0.55 8.60 7.46 1dmyA1 GLU 236 HA 0.01 0.03 0.42 -0.75 4.29 3.99 1dmyA1 GLU 236 HB2 0.04 0.05 -0.11 -0.04 2.09 2.04 1dmyA1 GLU 236 HB3 0.04 0.02 0.04 -0.04 1.99 2.05 1dmyA1 GLU 236 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 1dmyA1 GLU 236 HG3 0.01 0.06 -0.05 -0.04 2.34 2.31 1dmyA1 GLU 237 H 0.03 0.07 0.12 -0.55 8.60 8.27 1dmyA1 GLU 237 HA 0.04 0.05 0.45 -0.75 4.29 4.08 1dmyA1 GLU 237 HB2 0.03 -0.01 0.12 -0.04 2.09 2.19 1dmyA1 GLU 237 HB3 0.04 -0.01 0.09 -0.04 1.99 2.07 1dmyA1 GLU 237 HG2 0.04 0.09 -0.14 -0.04 2.34 2.29 1dmyA1 GLU 237 HG3 0.03 -0.01 0.04 -0.04 2.34 2.35 1dmyA1 GLU 238 H 0.06 0.10 0.14 -0.55 8.60 8.35 1dmyA1 GLU 238 HA 0.10 0.03 0.29 -0.75 4.29 3.95 1dmyA1 GLU 238 HB2 0.06 -0.05 0.16 -0.04 2.09 2.21 1dmyA1 GLU 238 HB3 0.06 0.02 -0.08 -0.04 1.99 1.95 1dmyA1 GLU 238 HG2 0.11 0.07 -0.02 -0.04 2.34 2.45 1dmyA1 GLU 238 HG3 0.08 -0.01 0.07 -0.04 2.34 2.44 1dmyA1 ASP 239 H 0.11 0.12 0.16 -0.55 8.40 8.24 1dmyA1 ASP 239 HA 0.12 0.13 0.82 -0.75 4.63 4.95 1dmyA1 ASP 239 HB2 0.11 0.12 0.02 -0.04 2.71 2.92 1dmyA1 ASP 239 HB3 0.20 -0.18 0.23 -0.04 2.70 2.91 1dmyA1 VAL 240 H 0.11 0.15 0.09 -0.55 8.24 8.04 1dmyA1 VAL 240 HA 0.03 0.18 0.49 -0.75 4.13 4.08 1dmyA1 VAL 240 HB 0.11 -0.08 0.07 -0.04 2.12 2.17 1dmyA1 VAL 240 HG13 0.07 0.04 -0.19 -0.04 0.97 0.85 1dmyA1 VAL 240 HG23 0.06 0.00 0.02 -0.04 0.95 0.99 1dmyA1 MET 241 H -0.07 0.81 0.08 -0.55 8.47 8.74 1dmyA1 MET 241 HA -1.38 0.10 0.55 -0.75 4.52 3.04 1dmyA1 MET 241 HB2 -0.43 -0.09 -0.52 -0.04 2.15 1.07 1dmyA1 MET 241 HB3 0.05 0.02 -0.12 -0.04 2.03 1.93 1dmyA1 MET 241 HG2 -0.31 -0.05 -0.27 -0.04 2.63 1.97 1dmyA1 MET 241 HG3 -1.06 0.09 -0.23 -0.04 2.56 1.32 1dmyA1 MET 241 HE3 -0.16 0.05 -0.51 -0.04 2.10 1.45 1dmyA1 VAL 242 H 0.04 0.45 0.19 -0.55 8.24 8.37 1dmyA1 VAL 242 HA -0.00 0.13 0.47 -0.75 4.13 3.97 1dmyA1 VAL 242 HB 0.19 -0.17 -0.15 -0.04 2.12 1.95 1dmyA1 VAL 242 HG13 0.25 0.02 -0.28 -0.04 0.97 0.91 1dmyA1 VAL 242 HG23 0.17 0.02 -0.15 -0.04 0.95 0.95 1dmyA1 ASN 243 H 0.03 0.18 0.16 -0.55 8.53 8.35 1dmyA1 ASN 243 HA 0.28 0.01 0.49 -0.75 4.76 4.78 1dmyA1 ASN 243 HB2 0.10 0.26 0.03 -0.04 2.88 3.23 1dmyA1 ASN 243 HB3 -0.07 0.04 0.28 -0.04 2.79 2.99 1dmyA1 ASN 243 HD21 0.38 -0.05 -0.00 -0.04 7.03 7.31 1dmyA1 ASN 243 HD22 0.18 0.11 -0.03 -0.04 7.74 7.96 1dmyA1 ASN 244 H -0.36 0.17 -0.04 -0.55 8.53 7.76 1dmyA1 ASN 244 HA -0.16 0.22 0.75 -0.75 4.76 4.82 1dmyA1 ASN 244 HB2 -1.36 -0.03 0.20 -0.04 2.88 1.66 1dmyA1 ASN 244 HB3 -0.51 0.07 0.05 -0.04 2.79 2.35 1dmyA1 ASN 244 HD21 -2.40 -0.14 0.09 -0.04 7.03 4.54 1dmyA1 ASN 244 HD22 -0.86 0.74 0.38 -0.04 7.74 7.96 1dmyA1 TYR 245 H -0.37 0.26 -0.50 -0.55 8.29 7.12 1dmyA1 TYR 245 HA 0.14 0.10 0.79 -0.75 4.56 4.83 1dmyA1 TYR 245 HB2 0.05 0.02 -0.15 -0.04 3.06 2.94 1dmyA1 TYR 245 HB3 0.11 0.09 -0.23 -0.04 2.98 2.91 1dmyA1 TYR 245 HD2 0.09 0.14 -0.44 -0.04 7.15 6.90 1dmyA1 TYR 245 HE2 0.23 -0.11 -0.11 -0.04 6.85 6.82 1dmyA1 ARG 246 H 0.17 0.06 0.12 -0.55 8.46 8.26 1dmyA1 ARG 246 HA 0.05 0.14 0.73 -0.75 4.34 4.51 1dmyA1 ARG 246 HB2 0.09 0.10 0.12 -0.04 1.90 2.17 1dmyA1 ARG 246 HB3 0.05 -0.08 0.14 -0.04 1.80 1.88 1dmyA1 ARG 246 HG2 0.02 0.22 -0.00 -0.04 1.67 1.86 1dmyA1 ARG 246 HG3 0.02 -0.09 0.07 -0.04 1.67 1.62 1dmyA1 ARG 246 HD2 0.04 -0.06 0.07 -0.04 3.22 3.22 1dmyA1 ARG 246 HD3 0.00 0.23 0.17 -0.04 3.22 3.58 1dmyA1 PRO 247 HA 0.13 0.03 0.53 -0.51 4.44 4.61 1dmyA1 PRO 247 HB2 0.01 0.06 0.01 -0.04 2.28 2.31 1dmyA1 PRO 247 HB3 0.04 -0.03 0.07 -0.04 2.02 2.07 1dmyA1 PRO 247 HG2 -0.00 0.08 -0.00 -0.04 2.03 2.07 1dmyA1 PRO 247 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.02 1dmyA1 PRO 247 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1dmyA1 PRO 247 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 1dmyA1 LEU 248 H -0.01 -0.00 0.06 -0.55 8.37 7.87 1dmyA1 LEU 248 HA -0.10 0.09 0.16 -0.75 4.35 3.74 1dmyA1 LEU 248 HB2 -0.05 -0.06 0.06 -0.04 1.64 1.55 1dmyA1 LEU 248 HB3 -0.07 -0.00 -0.16 -0.04 1.64 1.37 1dmyA1 LEU 248 HG -0.09 -0.15 -0.25 -0.04 1.64 1.11 1dmyA1 LEU 248 HD13 -0.11 -0.00 -0.23 -0.04 0.93 0.55 1dmyA1 LEU 248 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.66 1dmyA1 GLN 249 H -0.12 0.59 0.19 -0.55 8.47 8.59 1dmyA1 GLN 249 HA -0.05 0.14 0.82 -0.75 4.36 4.52 1dmyA1 GLN 249 HB2 -0.08 0.18 -0.18 -0.04 2.15 2.03 1dmyA1 GLN 249 HB3 -0.04 0.00 -0.07 -0.04 2.02 1.87 1dmyA1 GLN 249 HG2 -0.06 0.12 -0.43 -0.04 2.40 1.99 1dmyA1 GLN 249 HG3 -0.03 -0.09 -0.37 -0.04 2.39 1.86 1dmyA1 GLN 249 HE21 -0.02 -0.15 -0.18 -0.04 6.97 6.58 1dmyA1 GLN 249 HE22 -0.03 0.42 -0.46 -0.04 7.69 7.58 1dmyA1 PRO 250 HA -0.07 -0.04 0.61 -0.51 4.44 4.43 1dmyA1 PRO 250 HB2 -0.04 -0.08 0.05 -0.04 2.28 2.17 1dmyA1 PRO 250 HB3 -0.04 0.00 0.10 -0.04 2.02 2.05 1dmyA1 PRO 250 HG2 -0.03 0.09 0.11 -0.04 2.03 2.17 1dmyA1 PRO 250 HG3 -0.02 0.03 0.08 -0.04 2.03 2.07 1dmyA1 PRO 250 HD2 -0.03 0.16 0.18 -0.04 3.68 3.95 1dmyA1 PRO 250 HD3 -0.04 0.11 0.14 -0.04 3.65 3.83 1dmyA1 LEU 251 H -0.08 0.05 0.23 -0.55 8.37 8.02 1dmyA1 LEU 251 HA -0.13 0.15 0.42 -0.75 4.35 4.04 1dmyA1 LEU 251 HB2 -0.14 -0.04 0.16 -0.04 1.64 1.57 1dmyA1 LEU 251 HB3 -0.08 -0.04 0.17 -0.04 1.64 1.65 1dmyA1 LEU 251 HG -0.07 -0.01 -0.28 -0.04 1.64 1.25 1dmyA1 LEU 251 HD13 -0.16 0.01 -0.03 -0.04 0.93 0.71 1dmyA1 LEU 251 HD23 -0.08 0.00 0.06 -0.04 0.89 0.82 1dmyA1 ARG 252 H -0.04 -0.05 -0.14 -0.55 8.46 7.68 1dmyA1 ARG 252 HA -0.02 -0.02 0.28 -0.75 4.34 3.83 1dmyA1 ARG 252 HB2 -0.00 0.27 0.32 -0.04 1.90 2.45 1dmyA1 ARG 252 HB3 -0.00 -0.15 0.22 -0.04 1.80 1.82 1dmyA1 ARG 252 HG2 -0.01 0.33 -0.24 -0.04 1.67 1.70 1dmyA1 ARG 252 HG3 0.00 -0.04 0.09 -0.04 1.67 1.68 1dmyA1 ARG 252 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.12 1dmyA1 ARG 252 HD3 -0.02 -0.15 -0.10 -0.04 3.22 2.91 1dmyA1 ASP 253 H -0.00 0.16 0.09 -0.55 8.40 8.10 1dmyA1 ASP 253 HA -0.02 0.24 0.95 -0.75 4.63 5.06 1dmyA1 ASP 253 HB2 -0.00 -0.06 0.08 -0.04 2.71 2.69 1dmyA1 ASP 253 HB3 0.00 -0.01 0.23 -0.04 2.70 2.88 1dmyA1 ARG 254 H -0.01 0.34 -0.36 -0.55 8.46 7.87 1dmyA1 ARG 254 HA 0.04 0.05 0.72 -0.75 4.34 4.40 1dmyA1 ARG 254 HB2 -0.00 0.17 0.12 -0.04 1.90 2.14 1dmyA1 ARG 254 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.80 1dmyA1 ARG 254 HG2 0.08 -0.09 0.07 -0.04 1.67 1.70 1dmyA1 ARG 254 HG3 0.04 -0.03 0.05 -0.04 1.67 1.68 1dmyA1 ARG 254 HD2 0.22 0.10 0.10 -0.04 3.22 3.59 1dmyA1 ARG 254 HD3 0.12 -0.11 0.06 -0.04 3.22 3.26 1dmyA1 LYS 255 H 0.07 0.13 0.15 -0.55 8.42 8.22 1dmyA1 LYS 255 HA 0.02 0.17 0.86 -0.75 4.32 4.63 1dmyA1 LYS 255 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 1dmyA1 LYS 255 HB3 0.02 0.02 0.04 -0.04 1.79 1.84 1dmyA1 LYS 255 HG2 0.04 -0.00 0.07 -0.04 1.46 1.52 1dmyA1 LYS 255 HG3 0.05 -0.01 0.18 -0.04 1.46 1.64 1dmyA1 LYS 255 HD2 0.11 -0.00 0.23 -0.04 1.69 1.98 1dmyA1 LYS 255 HD3 0.08 -0.01 0.10 -0.04 1.68 1.80 1dmyA1 LYS 255 HE2 0.05 -0.01 0.04 -0.04 2.99 3.03 1dmyA1 LYS 255 HE3 0.07 0.02 0.08 -0.04 2.99 3.11 1dmyA1 LEU 256 H 0.02 0.31 0.17 -0.55 8.37 8.33 1dmyA1 LEU 256 HA 0.19 0.27 0.84 -0.75 4.35 4.89 1dmyA1 LEU 256 HB2 -0.04 0.01 0.03 -0.04 1.64 1.61 1dmyA1 LEU 256 HB3 -0.00 0.14 0.16 -0.04 1.64 1.89 1dmyA1 LEU 256 HG 0.19 -0.06 -0.23 -0.04 1.64 1.50 1dmyA1 LEU 256 HD13 0.07 0.04 -0.12 -0.04 0.93 0.88 1dmyA1 LEU 256 HD23 -0.18 -0.03 -0.12 -0.04 0.89 0.52 1dmyA1 ARG 257 H 0.18 0.48 0.29 -0.55 8.46 8.87 1dmyA1 ARG 257 HA 0.08 0.12 1.13 -0.75 4.34 4.92 1dmyA1 ARG 257 HB2 0.04 -0.03 0.04 -0.04 1.90 1.91 1dmyA1 ARG 257 HB3 0.04 0.04 0.09 -0.04 1.80 1.92 1dmyA1 ARG 257 HG2 0.13 0.17 0.14 -0.04 1.67 2.07 1dmyA1 ARG 257 HG3 0.12 -0.07 0.05 -0.04 1.67 1.72 1dmyA1 ARG 257 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 1dmyA1 ARG 257 HD3 0.07 0.04 0.01 -0.04 3.22 3.29 1dmyA1 SER 258 H 0.00 0.32 0.08 -0.55 8.46 8.32 1dmyA1 SER 258 HA -0.17 0.31 1.17 -0.75 4.49 5.05 1dmyA1 SER 258 HB2 -1.52 -0.07 0.13 -0.04 3.95 2.45 1dmyA1 SER 258 HB3 -0.18 0.01 -0.07 -0.04 3.93 3.64 1dmyA1 SER 259 H -0.42 0.53 0.35 -0.55 8.46 8.37 1dmyA1 SER 259 HA -0.08 0.24 0.77 -0.75 4.49 4.67 1dmyA1 SER 259 HB2 -0.25 0.07 0.15 -0.04 3.95 3.88 1dmyA1 SER 259 HB3 -1.27 0.07 0.09 -0.04 3.93 2.77 1dmyA1 PHE 260 H -0.64 0.10 -0.08 -0.55 8.34 7.17 1dmyA1 PHE 260 HA -0.31 0.26 0.83 -0.75 4.62 4.65 1dmyA1 PHE 260 HB2 -0.20 -0.13 0.05 -0.04 3.15 2.83 1dmyA1 PHE 260 HB3 -0.21 0.06 -0.01 -0.04 3.06 2.86 1dmyA1 PHE 260 HD2 -0.27 -0.15 -0.08 -0.04 7.28 6.75 1dmyA1 PHE 260 HE2 -0.57 0.07 -0.18 -0.04 7.38 6.66 1dmyA1 PHE 260 HZ -1.19 0.07 -0.15 -0.04 7.32 6.01 1dmyA1 ARG 261 H -0.19 0.21 0.02 -0.55 8.46 7.95 1dmyA1 ARG 261 HA -0.26 0.26 0.72 -0.75 4.34 4.30 1dmyA1 ARG 261 HB2 -0.18 0.04 0.03 -0.04 1.90 1.76 1dmyA1 ARG 261 HB3 -1.05 0.05 -0.18 -0.04 1.80 0.58 1dmyA1 ARG 261 HG2 -0.22 -0.04 0.06 -0.04 1.67 1.42 1dmyA1 ARG 261 HG3 -0.10 0.01 0.03 -0.04 1.67 1.58 1dmyA1 ARG 261 HD2 -0.20 0.03 -0.04 -0.04 3.22 2.98 1dmyA1 ARG 261 HD3 -0.05 -0.00 -0.00 -0.04 3.22 3.12