============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 -20.518 102.998 -6.215 -99.200 -91.000 TRP 14 1.040 -28.191 93.137 6.973 -99.200 -91.000 TRP6 14 1.020 -29.113 94.995 8.111 -99.200 -91.000 PHE 15 1.000 -23.100 91.892 1.010 -99.200 -91.000 TYR 19 0.840 -14.168 87.806 -1.163 -99.200 -91.000 HIS 22 0.900 -10.071 75.816 -8.006 -99.200 -91.000 TYR 25 0.840 -18.485 88.752 -3.912 -99.200 -91.000 TRP 36 1.040 -25.834 78.764 12.456 -99.200 -91.000 TRP6 36 1.020 -25.365 76.920 11.044 -99.200 -91.000 HIS 42 0.900 -27.450 81.030 -7.618 -99.200 -91.000 PHE 44 1.000 -22.220 79.052 -0.972 -99.200 -91.000 TYR 47 0.840 -15.707 74.876 -8.056 -99.200 -91.000 TYR 53 0.840 -17.233 77.957 -1.126 -99.200 -91.000 TYR 56 0.840 -12.495 88.519 4.144 -99.200 -91.000 PHE 72 1.000 -16.076 85.521 11.008 -99.200 -91.000 HIS 80 0.900 -34.330 73.263 0.815 -99.200 -91.000 TYR 83 0.840 -30.157 74.637 -6.572 -99.200 -91.000 HIS 88 0.900 -30.453 79.132 -9.877 -99.200 -91.000 HIS 89 0.900 -38.405 75.457 -8.765 -99.200 -91.000 TYR 120 0.840 -46.287 79.876 4.878 -99.200 -91.000 PHE 125 1.000 -50.427 94.123 -4.572 -99.200 -91.000 PHE 134 1.000 -18.583 94.102 -2.200 -99.200 -91.000 TYR 142 0.840 -13.900 90.083 -17.768 -99.200 -91.000 TYR 144 0.840 -18.795 90.372 -10.029 -99.200 -91.000 HIS 158 0.900 -46.978 82.995 -7.490 -99.200 -91.000 HIS 165 0.900 -47.734 89.672 -19.532 -99.200 -91.000 TYR 166 0.840 -44.265 91.178 -15.160 -99.200 -91.000 TYR 167 0.840 -38.621 86.488 -14.508 -99.200 -91.000 TRP 183 1.040 -39.628 97.465 -15.969 -99.200 -91.000 TRP6 183 1.020 -40.059 95.349 -15.005 -99.200 -91.000 TRP 212 1.040 -34.941 82.536 -10.201 -99.200 -91.000 TRP6 212 1.020 -36.351 83.047 -12.029 -99.200 -91.000 TYR 225 0.840 -34.676 89.798 -5.078 -99.200 -91.000 HIS 230 0.900 -43.812 81.232 1.705 -99.200 -91.000 PHE 231 1.000 -37.566 78.033 1.104 -99.200 -91.000 TRP 234 1.040 -33.596 73.690 4.848 -99.200 -91.000 TRP6 234 1.020 -31.858 75.267 4.525 -99.200 -91.000 HIS 238 0.900 -31.399 71.849 7.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kgpA1 ILE 16 HA -0.07 -0.16 0.11 -0.75 4.18 3.31 3kgpA1 ILE 16 HB -0.19 0.04 -0.19 -0.04 1.89 1.51 3kgpA1 ILE 16 HG12 -0.13 -0.13 -0.24 -0.04 1.49 0.95 3kgpA1 ILE 16 HG13 -0.18 0.11 -0.33 -0.04 1.21 0.76 3kgpA1 ILE 16 HG23 -0.12 -0.00 -0.55 -0.04 0.93 0.21 3kgpA1 ILE 16 HD13 -0.06 -0.05 -0.33 -0.04 0.88 0.40 3kgpA1 ILE 17 H -0.05 0.59 0.08 -0.55 8.25 8.32 3kgpA1 ILE 17 HA -0.05 0.26 0.62 -0.75 4.18 4.25 3kgpA1 ILE 17 HB -0.01 -0.23 -0.02 -0.04 1.89 1.59 3kgpA1 ILE 17 HG12 -0.02 0.05 -0.39 -0.04 1.49 1.09 3kgpA1 ILE 17 HG13 -0.00 -0.08 -0.33 -0.04 1.21 0.76 3kgpA1 ILE 17 HG23 -0.00 0.05 -0.11 -0.04 0.93 0.83 3kgpA1 ILE 17 HD13 -0.02 0.03 -0.58 -0.04 0.88 0.27 3kgpA1 GLY 18 H -0.05 0.18 0.21 -0.55 8.43 8.23 3kgpA1 GLY 18 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 3kgpA1 GLY 18 HA3 -0.04 0.02 0.55 -0.51 4.01 4.03 3kgpA1 GLY 19 H -0.05 -0.02 0.18 -0.55 8.43 7.99 3kgpA1 GLY 19 HA2 -0.07 -0.13 0.43 -0.51 4.01 3.72 3kgpA1 GLY 19 HA3 -0.12 0.18 0.43 -0.51 4.01 4.00 3kgpA1 GLU 20 H -0.15 0.70 0.42 -0.55 8.60 9.02 3kgpA1 GLU 20 HA -0.10 0.12 0.83 -0.75 4.29 4.38 3kgpA1 GLU 20 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 3kgpA1 GLU 20 HB3 -0.03 -0.03 -0.12 -0.04 1.99 1.77 3kgpA1 GLU 20 HG2 -0.08 0.09 0.10 -0.04 2.34 2.41 3kgpA1 GLU 20 HG3 -0.06 0.09 -0.15 -0.04 2.34 2.18 3kgpA1 PHE 21 H 0.17 0.05 0.20 -0.55 8.34 8.20 3kgpA1 PHE 21 HA -0.08 0.32 0.94 -0.75 4.62 5.05 3kgpA1 PHE 21 HB2 -0.03 -0.10 0.11 -0.04 3.15 3.09 3kgpA1 PHE 21 HB3 -0.04 0.04 0.12 -0.04 3.06 3.13 3kgpA1 PHE 21 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 3kgpA1 PHE 21 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 3kgpA1 PHE 21 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.22 3kgpA1 THR 22 H 0.06 0.69 0.27 -0.55 8.28 8.75 3kgpA1 THR 22 HA 0.00 0.05 0.52 -0.75 4.39 4.20 3kgpA1 THR 22 HB -0.07 0.09 -0.23 -0.04 4.32 4.06 3kgpA1 THR 22 HG23 -0.17 0.01 -0.43 -0.04 1.22 0.59 3kgpA1 THR 23 H -0.05 0.14 0.14 -0.55 8.28 7.96 3kgpA1 THR 23 HA -0.01 0.26 0.89 -0.75 4.39 4.77 3kgpA1 THR 23 HB -0.01 -0.07 0.13 -0.04 4.32 4.33 3kgpA1 THR 23 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 3kgpA1 ILE 24 H -0.00 0.15 0.04 -0.55 8.25 7.89 3kgpA1 ILE 24 HA -0.08 0.17 0.19 -0.75 4.18 3.71 3kgpA1 ILE 24 HB 0.06 -0.00 -0.37 -0.04 1.89 1.54 3kgpA1 ILE 24 HG12 0.09 -0.22 0.03 -0.04 1.49 1.35 3kgpA1 ILE 24 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.22 3kgpA1 ILE 24 HG23 0.02 0.02 -0.16 -0.04 0.93 0.78 3kgpA1 ILE 24 HD13 0.06 0.04 0.01 -0.04 0.88 0.94 3kgpA1 GLU 25 H -0.04 0.01 -0.36 -0.55 8.60 7.65 3kgpA1 GLU 25 HA -0.07 0.23 0.43 -0.75 4.29 4.12 3kgpA1 GLU 25 HB2 -0.04 -0.07 -0.02 -0.04 2.09 1.92 3kgpA1 GLU 25 HB3 -0.03 0.05 0.04 -0.04 1.99 2.01 3kgpA1 GLU 25 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 3kgpA1 GLU 25 HG3 -0.01 0.12 -0.07 -0.04 2.34 2.35 3kgpA1 ASN 26 H -0.12 0.33 -0.39 -0.55 8.53 7.80 3kgpA1 ASN 26 HA -0.13 0.16 0.69 -0.75 4.76 4.73 3kgpA1 ASN 26 HB2 -0.12 0.08 0.01 -0.04 2.88 2.82 3kgpA1 ASN 26 HB3 -0.09 0.00 0.11 -0.04 2.79 2.77 3kgpA1 ASN 26 HD21 -0.03 0.00 -0.00 -0.04 7.03 6.96 3kgpA1 ASN 26 HD22 -0.06 -0.05 0.07 -0.04 7.74 7.66 3kgpA1 GLN 27 H -0.34 0.42 -0.57 -0.55 8.47 7.43 3kgpA1 GLN 27 HA -1.48 0.06 0.41 -0.75 4.36 2.60 3kgpA1 GLN 27 HB2 -0.33 0.01 -0.04 -0.04 2.15 1.75 3kgpA1 GLN 27 HB3 -0.47 -0.10 0.19 -0.04 2.02 1.60 3kgpA1 GLN 27 HG2 -0.24 0.18 -0.48 -0.04 2.40 1.82 3kgpA1 GLN 27 HG3 -0.23 -0.03 -0.13 -0.04 2.39 1.96 3kgpA1 GLN 27 HE21 0.38 -0.11 -0.02 -0.04 6.97 7.17 3kgpA1 GLN 27 HE22 -0.00 0.20 0.08 -0.04 7.69 7.93 3kgpA1 PRO 28 HA -0.12 0.21 0.33 -0.51 4.44 4.36 3kgpA1 PRO 28 HB2 0.04 -0.17 -0.19 -0.04 2.28 1.91 3kgpA1 PRO 28 HB3 -0.06 0.10 -0.11 -0.04 2.02 1.90 3kgpA1 PRO 28 HG2 0.02 0.02 -0.13 -0.04 2.03 1.89 3kgpA1 PRO 28 HG3 -0.03 0.07 -0.04 -0.04 2.03 1.99 3kgpA1 PRO 28 HD2 -1.18 0.07 -0.11 -0.04 3.68 2.41 3kgpA1 PRO 28 HD3 -0.36 0.32 -0.16 -0.04 3.65 3.42 3kgpA1 TRP 29 H -1.01 -0.04 -0.76 -0.55 7.97 5.62 3kgpA1 TRP 29 HA 0.08 0.31 0.93 -0.75 4.62 5.18 3kgpA1 TRP 29 HB2 0.07 -0.12 0.18 -0.04 3.23 3.32 3kgpA1 TRP 29 HB3 0.06 0.09 -0.22 -0.04 3.23 3.13 3kgpA1 TRP 29 HD1 0.13 0.02 -0.23 -0.04 7.22 7.10 3kgpA1 TRP 29 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.16 3kgpA1 TRP 29 HE3 0.05 0.07 -0.36 -0.04 7.59 7.31 3kgpA1 TRP 29 HZ2 0.02 -0.00 -0.06 -0.04 7.44 7.36 3kgpA1 TRP 29 HZ3 0.03 0.00 -0.09 -0.04 7.13 7.04 3kgpA1 TRP 29 HH2 0.02 -0.02 -0.08 -0.04 7.19 7.07 3kgpA1 PHE 30 H -0.12 0.62 0.08 -0.55 8.34 8.36 3kgpA1 PHE 30 HA 0.19 0.21 0.74 -0.75 4.62 5.01 3kgpA1 PHE 30 HB2 -0.09 -0.08 0.17 -0.04 3.15 3.11 3kgpA1 PHE 30 HB3 -0.09 0.03 0.16 -0.04 3.06 3.13 3kgpA1 PHE 30 HD2 0.09 -0.00 -0.05 -0.04 7.28 7.28 3kgpA1 PHE 30 HE2 0.19 0.02 -0.06 -0.04 7.38 7.49 3kgpA1 PHE 30 HZ 0.25 -0.07 -0.00 -0.04 7.32 7.46 3kgpA1 ALA 31 H -0.49 0.51 0.32 -0.55 8.40 8.19 3kgpA1 ALA 31 HA -0.00 0.30 1.07 -0.75 4.34 4.95 3kgpA1 ALA 31 HB3 -0.02 -0.03 -0.13 -0.04 1.41 1.19 3kgpA1 ALA 32 H 0.22 0.41 0.25 -0.55 8.40 8.74 3kgpA1 ALA 32 HA 0.27 0.17 0.93 -0.75 4.34 4.95 3kgpA1 ALA 32 HB3 0.57 -0.00 0.03 -0.04 1.41 1.96 3kgpA1 ILE 33 H -0.01 0.76 0.38 -0.55 8.25 8.83 3kgpA1 ILE 33 HA 0.29 0.27 1.08 -0.75 4.18 5.07 3kgpA1 ILE 33 HB 0.00 -0.10 0.09 -0.04 1.89 1.84 3kgpA1 ILE 33 HG12 0.11 -0.05 -0.30 -0.04 1.49 1.21 3kgpA1 ILE 33 HG13 0.03 0.08 -0.29 -0.04 1.21 1.00 3kgpA1 ILE 33 HG23 0.31 0.01 -0.12 -0.04 0.93 1.08 3kgpA1 ILE 33 HD13 0.18 -0.02 -0.28 -0.04 0.88 0.72 3kgpA1 TYR 34 H 0.45 0.66 0.42 -0.55 8.29 9.27 3kgpA1 TYR 34 HA 0.02 0.11 1.08 -0.75 4.56 5.03 3kgpA1 TYR 34 HB2 0.16 -0.08 -0.06 -0.04 3.06 3.04 3kgpA1 TYR 34 HB3 0.07 0.17 -0.05 -0.04 2.98 3.13 3kgpA1 TYR 34 HD2 0.21 0.05 -0.45 -0.04 7.15 6.92 3kgpA1 TYR 34 HE2 0.12 0.03 -0.13 -0.04 6.85 6.82 3kgpA1 ARG 35 H 0.08 0.60 0.23 -0.55 8.46 8.82 3kgpA1 ARG 35 HA -0.23 0.29 0.92 -0.75 4.34 4.57 3kgpA1 ARG 35 HB2 -0.19 0.00 -0.17 -0.04 1.90 1.50 3kgpA1 ARG 35 HB3 -0.20 0.02 -0.06 -0.04 1.80 1.53 3kgpA1 ARG 35 HG2 -0.33 -0.15 -0.13 -0.04 1.67 1.03 3kgpA1 ARG 35 HG3 -0.68 0.01 -0.05 -0.04 1.67 0.91 3kgpA1 ARG 35 HD2 -0.50 -0.05 -0.03 -0.04 3.22 2.59 3kgpA1 ARG 35 HD3 -0.28 0.06 -0.07 -0.04 3.22 2.89 3kgpA1 ARG 36 H -0.14 0.62 0.30 -0.55 8.46 8.68 3kgpA1 ARG 36 HA -0.02 0.10 0.47 -0.75 4.34 4.13 3kgpA1 ARG 36 HB2 -0.04 -0.11 0.26 -0.04 1.90 1.97 3kgpA1 ARG 36 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.76 3kgpA1 ARG 36 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 3kgpA1 ARG 36 HG3 -0.03 0.19 0.01 -0.04 1.67 1.79 3kgpA1 ARG 36 HD2 -0.02 0.09 0.09 -0.04 3.22 3.34 3kgpA1 ARG 36 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.12 3kgpA1 HIS 37 H 0.05 0.01 0.02 -0.55 8.41 7.95 3kgpA1 HIS 37 HA -0.06 0.29 0.74 -0.75 4.63 4.84 3kgpA1 HIS 37 HB2 -0.04 0.02 0.05 -0.04 3.26 3.26 3kgpA1 HIS 37 HB3 -0.06 -0.04 0.08 -0.04 3.20 3.14 3kgpA1 HIS 37 HD2 -0.01 -0.00 0.02 -0.04 6.97 6.93 3kgpA1 HIS 37 HE1 0.09 0.01 0.00 -0.04 7.75 7.81 3kgpA1 VAL 38 HA 0.00 0.26 0.24 -0.75 4.13 3.88 3kgpA1 VAL 38 HB -0.01 -0.09 0.09 -0.04 2.12 2.06 3kgpA1 VAL 38 HG13 0.04 -0.03 -0.30 -0.04 0.97 0.64 3kgpA1 VAL 38 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 3kgpA1 THR 39 H 0.03 0.51 0.06 -0.55 8.28 8.33 3kgpA1 THR 39 HA 0.09 0.17 0.99 -0.75 4.39 4.88 3kgpA1 THR 39 HB -0.06 -0.03 0.10 -0.04 4.32 4.29 3kgpA1 THR 39 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.09 3kgpA1 TYR 40 H 0.05 0.10 0.15 -0.55 8.29 8.04 3kgpA1 TYR 40 HA -0.58 0.09 0.55 -0.75 4.56 3.87 3kgpA1 TYR 40 HB2 -0.26 0.00 0.08 -0.04 3.06 2.83 3kgpA1 TYR 40 HB3 -0.22 -0.01 0.06 -0.04 2.98 2.77 3kgpA1 TYR 40 HD2 -0.62 0.00 -0.15 -0.04 7.15 6.35 3kgpA1 TYR 40 HE2 0.07 0.04 -0.06 -0.04 6.85 6.86 3kgpA1 VAL 41 H -0.90 0.66 0.45 -0.55 8.24 7.91 3kgpA1 VAL 41 HA -0.20 0.16 0.96 -0.75 4.13 4.30 3kgpA1 VAL 41 HB -0.15 0.02 -0.05 -0.04 2.12 1.91 3kgpA1 VAL 41 HG13 -0.13 -0.03 -0.18 -0.04 0.97 0.59 3kgpA1 VAL 41 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.72 3kgpA1 CYS 42 H -0.62 0.40 0.34 -0.55 8.50 8.07 3kgpA1 CYS 42 HA -0.17 0.11 0.58 -0.75 4.58 4.35 3kgpA1 CYS 42 HB2 -0.29 -0.10 -0.11 -0.04 2.97 2.43 3kgpA1 CYS 42 HB3 -0.14 0.30 0.15 -0.04 2.97 3.24 3kgpA1 GLY 43 H 0.11 0.45 0.19 -0.55 8.43 8.63 3kgpA1 GLY 43 HA2 -0.04 0.25 1.00 -0.51 4.01 4.71 3kgpA1 GLY 43 HA3 0.26 -0.03 0.38 -0.51 4.01 4.11 3kgpA1 GLY 44 H -0.51 0.27 0.42 -0.55 8.43 8.07 3kgpA1 GLY 44 HA2 0.05 0.45 0.73 -0.51 4.01 4.73 3kgpA1 GLY 44 HA3 0.00 -0.08 0.31 -0.51 4.01 3.73 3kgpA1 SER 45 H 0.08 0.56 0.38 -0.55 8.46 8.94 3kgpA1 SER 45 HA 0.22 0.33 1.03 -0.75 4.49 5.32 3kgpA1 SER 45 HB2 0.11 -0.02 0.08 -0.04 3.95 4.08 3kgpA1 SER 45 HB3 0.13 -0.00 -0.02 -0.04 3.93 4.00 3kgpA1 LEU 46 H 0.24 0.58 0.32 -0.55 8.37 8.96 3kgpA1 LEU 46 HA 0.09 0.17 0.88 -0.75 4.35 4.74 3kgpA1 LEU 46 HB2 0.10 0.03 0.08 -0.04 1.64 1.81 3kgpA1 LEU 46 HB3 0.19 0.05 0.26 -0.04 1.64 2.11 3kgpA1 LEU 46 HG 0.08 -0.15 -0.27 -0.04 1.64 1.26 3kgpA1 LEU 46 HD13 -0.03 0.04 -0.12 -0.04 0.93 0.79 3kgpA1 LEU 46 HD23 0.08 0.00 -0.31 -0.04 0.89 0.62 3kgpA1 ILE 47 H 0.11 0.53 0.42 -0.55 8.25 8.76 3kgpA1 ILE 47 HA 0.03 0.23 1.02 -0.75 4.18 4.71 3kgpA1 ILE 47 HB 0.02 -0.04 0.14 -0.04 1.89 1.97 3kgpA1 ILE 47 HG12 0.12 0.09 0.01 -0.04 1.49 1.66 3kgpA1 ILE 47 HG13 0.10 -0.01 -0.16 -0.04 1.21 1.10 3kgpA1 ILE 47 HG23 0.03 0.03 -0.10 -0.04 0.93 0.85 3kgpA1 ILE 47 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 3kgpA1 SER 48 H 0.11 0.42 0.22 -0.55 8.46 8.66 3kgpA1 SER 48 HA 0.07 0.12 0.43 -0.75 4.49 4.36 3kgpA1 SER 48 HB2 0.12 0.02 0.16 -0.04 3.95 4.21 3kgpA1 SER 48 HB3 0.10 0.19 -0.13 -0.04 3.93 4.05 3kgpA1 PRO 49 HA -0.01 0.09 0.41 -0.51 4.44 4.43 3kgpA1 PRO 49 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 3kgpA1 PRO 49 HB3 0.01 0.20 0.17 -0.04 2.02 2.36 3kgpA1 PRO 49 HG2 0.04 0.04 0.11 -0.04 2.03 2.18 3kgpA1 PRO 49 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 3kgpA1 PRO 49 HD2 0.07 0.11 0.21 -0.04 3.68 4.03 3kgpA1 PRO 49 HD3 0.06 0.14 0.20 -0.04 3.65 4.00 3kgpA1 CYS 50 H 0.01 0.08 -0.21 -0.55 8.50 7.83 3kgpA1 CYS 50 HA -0.27 0.27 1.12 -0.75 4.58 4.94 3kgpA1 CYS 50 HB2 -0.37 0.01 0.03 -0.04 2.97 2.59 3kgpA1 CYS 50 HB3 -0.46 0.08 0.19 -0.04 2.97 2.74 3kgpA1 TRP 51 H 0.11 0.27 -0.13 -0.55 7.97 7.67 3kgpA1 TRP 51 HA -0.07 0.35 1.19 -0.75 4.62 5.33 3kgpA1 TRP 51 HB2 -0.03 -0.09 0.03 -0.04 3.23 3.10 3kgpA1 TRP 51 HB3 -0.03 0.04 -0.12 -0.04 3.23 3.08 3kgpA1 TRP 51 HD1 -0.04 -0.09 -0.13 -0.04 7.22 6.92 3kgpA1 TRP 51 HE1 -0.04 0.02 -0.05 -0.04 10.20 10.08 3kgpA1 TRP 51 HE3 -0.06 -0.01 -0.36 -0.04 7.59 7.12 3kgpA1 TRP 51 HZ2 -0.06 -0.04 0.00 -0.04 7.44 7.31 3kgpA1 TRP 51 HZ3 -0.08 -0.01 -0.26 -0.04 7.13 6.74 3kgpA1 TRP 51 HH2 -0.06 -0.00 -0.02 -0.04 7.19 7.06 3kgpA1 VAL 52 H 0.13 0.81 0.35 -0.55 8.24 8.99 3kgpA1 VAL 52 HA 0.09 0.21 0.91 -0.75 4.13 4.58 3kgpA1 VAL 52 HB 0.00 0.03 0.05 -0.04 2.12 2.16 3kgpA1 VAL 52 HG13 0.05 -0.03 -0.30 -0.04 0.97 0.65 3kgpA1 VAL 52 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 3kgpA1 ILE 53 H 0.10 0.91 0.45 -0.55 8.25 9.17 3kgpA1 ILE 53 HA 0.14 0.21 1.08 -0.75 4.18 4.85 3kgpA1 ILE 53 HB 0.10 -0.05 0.03 -0.04 1.89 1.93 3kgpA1 ILE 53 HG12 0.10 0.04 0.01 -0.04 1.49 1.61 3kgpA1 ILE 53 HG13 0.17 0.05 0.07 -0.04 1.21 1.47 3kgpA1 ILE 53 HG23 0.08 0.05 0.05 -0.04 0.93 1.08 3kgpA1 ILE 53 HD13 0.12 -0.02 -0.05 -0.04 0.88 0.88 3kgpA1 SER 54 H 0.13 0.81 0.40 -0.55 8.46 9.26 3kgpA1 SER 54 HA 0.08 0.30 0.81 -0.75 4.49 4.93 3kgpA1 SER 54 HB2 0.14 0.02 -0.25 -0.04 3.95 3.82 3kgpA1 SER 54 HB3 0.30 -0.05 -0.11 -0.04 3.93 4.03 3kgpA1 ALA 55 H -0.03 0.26 0.17 -0.55 8.40 8.27 3kgpA1 ALA 55 HA -0.04 0.20 0.72 -0.75 4.34 4.46 3kgpA1 ALA 55 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 3kgpA1 THR 56 H -0.09 0.13 -0.19 -0.55 8.28 7.58 3kgpA1 THR 56 HA 0.06 0.14 0.27 -0.75 4.39 4.11 3kgpA1 THR 56 HB -0.30 -0.01 0.18 -0.04 4.32 4.15 3kgpA1 THR 56 HG23 -0.54 0.03 -0.14 -0.04 1.22 0.53 3kgpA1 HIS 57 H -0.17 0.11 -0.19 -0.55 8.41 7.61 3kgpA1 HIS 57 HA -0.41 0.05 0.33 -0.75 4.63 3.85 3kgpA1 HIS 57 HB2 -0.26 0.04 0.08 -0.04 3.26 3.07 3kgpA1 HIS 57 HB3 -0.12 -0.05 0.07 -0.04 3.20 3.05 3kgpA1 HIS 57 HD2 0.02 0.02 -0.30 -0.04 6.97 6.67 3kgpA1 HIS 57 HE1 0.09 0.12 0.09 -0.04 7.75 8.02 3kgpA1 CYS 58 H -0.56 0.26 -0.75 -0.55 8.50 6.90 3kgpA1 CYS 58 HA -0.38 0.12 0.42 -0.75 4.58 3.98 3kgpA1 CYS 58 HB2 -1.17 0.24 0.02 -0.04 2.97 2.02 3kgpA1 CYS 58 HB3 -1.13 0.02 -0.13 -0.04 2.97 1.69 3kgpA1 PHE 59 H -0.24 0.37 -0.24 -0.55 8.34 7.68 3kgpA1 PHE 59 HA 0.09 0.23 0.80 -0.75 4.62 4.99 3kgpA1 PHE 59 HB2 -0.12 -0.01 -0.17 -0.04 3.15 2.81 3kgpA1 PHE 59 HB3 -0.14 0.08 -0.14 -0.04 3.06 2.82 3kgpA1 PHE 59 HD2 -0.56 0.01 -0.19 -0.04 7.28 6.50 3kgpA1 PHE 59 HE2 -0.24 -0.03 -0.24 -0.04 7.38 6.82 3kgpA1 PHE 59 HZ -0.15 0.03 -0.21 -0.04 7.32 6.96 3kgpA1 ILE 60 H -0.06 0.32 -0.01 -0.55 8.25 7.94 3kgpA1 ILE 60 HA 0.01 0.03 0.21 -0.75 4.18 3.68 3kgpA1 ILE 60 HB -0.27 -0.00 -0.02 -0.04 1.89 1.55 3kgpA1 ILE 60 HG12 0.07 -0.03 -0.07 -0.04 1.49 1.41 3kgpA1 ILE 60 HG13 0.02 0.03 -0.06 -0.04 1.21 1.16 3kgpA1 ILE 60 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 3kgpA1 ILE 60 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 3kgpA1 ASP 60 H 0.08 0.09 -0.57 -0.55 8.40 7.45 3kgpA1 ASP 60 HA -0.07 0.11 0.57 -0.75 4.63 4.49 3kgpA1 ASP 60 HB2 0.15 0.05 -0.06 -0.04 2.71 2.80 3kgpA1 ASP 60 HB3 -0.18 -0.01 -0.01 -0.04 2.70 2.45 3kgpA1 TYR 60 H 0.28 0.33 -0.28 -0.55 8.29 8.07 3kgpA1 TYR 60 HA 0.12 0.12 0.77 -0.75 4.56 4.81 3kgpA1 TYR 60 HB2 0.26 0.04 0.10 -0.04 3.06 3.42 3kgpA1 TYR 60 HB3 0.13 -0.07 0.12 -0.04 2.98 3.12 3kgpA1 TYR 60 HD2 0.10 -0.04 -0.09 -0.04 7.15 7.08 3kgpA1 TYR 60 HE2 0.15 -0.02 -0.04 -0.04 6.85 6.90 3kgpA1 PRO 60 HA 0.14 0.08 0.27 -0.51 4.44 4.42 3kgpA1 PRO 60 HB2 0.07 -0.04 -0.05 -0.04 2.28 2.22 3kgpA1 PRO 60 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 3kgpA1 PRO 60 HG2 0.04 -0.00 -0.01 -0.04 2.03 2.02 3kgpA1 PRO 60 HG3 0.06 0.15 -0.06 -0.04 2.03 2.13 3kgpA1 PRO 60 HD2 0.06 0.03 0.01 -0.04 3.68 3.73 3kgpA1 PRO 60 HD3 0.02 0.20 -0.73 -0.04 3.65 3.10 3kgpA1 LYS 61 H 0.21 0.07 -0.61 -0.55 8.42 7.54 3kgpA1 LYS 61 HA 0.10 0.03 0.49 -0.75 4.32 4.19 3kgpA1 LYS 61 HB2 0.11 0.04 0.06 -0.04 1.87 2.03 3kgpA1 LYS 61 HB3 0.14 0.02 0.12 -0.04 1.79 2.03 3kgpA1 LYS 61 HG2 0.07 -0.19 -0.10 -0.04 1.46 1.21 3kgpA1 LYS 61 HG3 0.06 0.04 0.02 -0.04 1.46 1.54 3kgpA1 LYS 61 HD2 0.05 0.03 0.00 -0.04 1.69 1.73 3kgpA1 LYS 61 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 3kgpA1 LYS 61 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 3kgpA1 LYS 61 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 3kgpA1 LYS 62 H 0.08 0.22 0.29 -0.55 8.42 8.46 3kgpA1 LYS 62 HA 0.17 0.08 0.32 -0.75 4.32 4.14 3kgpA1 LYS 62 HB2 0.00 0.11 0.00 -0.04 1.87 1.95 3kgpA1 LYS 62 HB3 -0.00 -0.03 0.14 -0.04 1.79 1.86 3kgpA1 LYS 62 HG2 0.04 -0.13 0.11 -0.04 1.46 1.43 3kgpA1 LYS 62 HG3 0.03 0.05 -0.19 -0.04 1.46 1.31 3kgpA1 LYS 62 HD2 -0.02 0.21 -0.39 -0.04 1.69 1.45 3kgpA1 LYS 62 HD3 -0.00 -0.14 0.01 -0.04 1.68 1.51 3kgpA1 LYS 62 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 3kgpA1 LYS 62 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3kgpA1 GLU 62 H 0.08 -0.00 -0.38 -0.55 8.60 7.75 3kgpA1 GLU 62 HA 0.04 0.13 0.46 -0.75 4.29 4.18 3kgpA1 GLU 62 HB2 0.04 -0.06 0.02 -0.04 2.09 2.04 3kgpA1 GLU 62 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 3kgpA1 GLU 62 HG2 0.02 0.00 0.01 -0.04 2.34 2.34 3kgpA1 GLU 62 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 3kgpA1 ASP 63 H 0.06 0.47 -0.25 -0.55 8.40 8.13 3kgpA1 ASP 63 HA -0.06 0.14 0.79 -0.75 4.63 4.74 3kgpA1 ASP 63 HB2 -0.44 0.16 0.06 -0.04 2.71 2.45 3kgpA1 ASP 63 HB3 -0.20 -0.20 0.19 -0.04 2.70 2.45 3kgpA1 TYR 64 H 0.17 0.26 -0.14 -0.55 8.29 8.03 3kgpA1 TYR 64 HA 0.08 0.36 1.07 -0.75 4.56 5.33 3kgpA1 TYR 64 HB2 0.02 0.00 0.06 -0.04 3.06 3.09 3kgpA1 TYR 64 HB3 0.09 0.01 0.02 -0.04 2.98 3.06 3kgpA1 TYR 64 HD2 0.12 0.04 -0.09 -0.04 7.15 7.17 3kgpA1 TYR 64 HE2 0.17 0.10 -0.17 -0.04 6.85 6.91 3kgpA1 ILE 65 H 0.26 0.55 0.34 -0.55 8.25 8.85 3kgpA1 ILE 65 HA 0.05 0.26 0.89 -0.75 4.18 4.63 3kgpA1 ILE 65 HB 0.15 -0.05 -0.01 -0.04 1.89 1.94 3kgpA1 ILE 65 HG12 -0.00 0.01 -0.16 -0.04 1.49 1.30 3kgpA1 ILE 65 HG13 0.05 -0.03 -0.67 -0.04 1.21 0.52 3kgpA1 ILE 65 HG23 -0.20 -0.01 -0.14 -0.04 0.93 0.54 3kgpA1 ILE 65 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 3kgpA1 VAL 66 H 0.03 0.74 0.33 -0.55 8.24 8.79 3kgpA1 VAL 66 HA 0.25 0.32 1.12 -0.75 4.13 5.08 3kgpA1 VAL 66 HB 0.12 -0.04 -0.07 -0.04 2.12 2.09 3kgpA1 VAL 66 HG13 0.10 -0.00 -0.28 -0.04 0.97 0.74 3kgpA1 VAL 66 HG23 0.08 -0.01 -0.32 -0.04 0.95 0.66 3kgpA1 TYR 67 H 0.40 0.52 0.30 -0.55 8.29 8.95 3kgpA1 TYR 67 HA 0.22 0.46 1.14 -0.75 4.56 5.62 3kgpA1 TYR 67 HB2 0.27 0.02 0.13 -0.04 3.06 3.44 3kgpA1 TYR 67 HB3 0.16 -0.06 -0.03 -0.04 2.98 3.01 3kgpA1 TYR 67 HD2 0.08 0.06 -0.21 -0.04 7.15 7.05 3kgpA1 TYR 67 HE2 -0.21 -0.01 -0.17 -0.04 6.85 6.42 3kgpA1 LEU 68 H 0.33 0.46 0.33 -0.55 8.37 8.95 3kgpA1 LEU 68 HA 0.20 0.26 0.89 -0.75 4.35 4.95 3kgpA1 LEU 68 HB2 0.34 -0.08 0.08 -0.04 1.64 1.94 3kgpA1 LEU 68 HB3 0.17 0.08 0.02 -0.04 1.64 1.87 3kgpA1 LEU 68 HG 0.17 -0.03 -0.33 -0.04 1.64 1.41 3kgpA1 LEU 68 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 3kgpA1 LEU 68 HD23 0.08 0.10 -0.15 -0.04 0.89 0.87 3kgpA1 GLY 69 H 0.16 0.35 0.19 -0.55 8.43 8.58 3kgpA1 GLY 69 HA2 0.09 0.21 0.36 -0.51 4.01 4.16 3kgpA1 GLY 69 HA3 0.11 0.07 0.46 -0.51 4.01 4.15 3kgpA1 ARG 70 H 0.22 0.21 -0.14 -0.55 8.46 8.19 3kgpA1 ARG 70 HA 0.12 0.05 0.86 -0.75 4.34 4.61 3kgpA1 ARG 70 HB2 0.17 0.01 -0.14 -0.04 1.90 1.90 3kgpA1 ARG 70 HB3 0.27 0.04 -0.01 -0.04 1.80 2.06 3kgpA1 ARG 70 HG2 0.12 0.17 -0.11 -0.04 1.67 1.80 3kgpA1 ARG 70 HG3 0.00 -0.21 0.14 -0.04 1.67 1.56 3kgpA1 ARG 70 HD2 -0.47 -0.08 -0.07 -0.04 3.22 2.55 3kgpA1 ARG 70 HD3 -0.07 -0.00 -0.07 -0.04 3.22 3.04 3kgpA1 SER 71 H 0.11 0.09 0.19 -0.55 8.46 8.31 3kgpA1 SER 71 HA 0.16 0.24 0.81 -0.75 4.49 4.95 3kgpA1 SER 71 HB2 0.07 0.03 0.12 -0.04 3.95 4.13 3kgpA1 SER 71 HB3 0.06 0.10 0.21 -0.04 3.93 4.26 3kgpA1 ARG 72 H 0.14 0.06 0.11 -0.55 8.46 8.21 3kgpA1 ARG 72 HA 0.24 0.49 1.11 -0.75 4.34 5.42 3kgpA1 ARG 72 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 3kgpA1 ARG 72 HB3 0.01 -0.07 0.09 -0.04 1.80 1.78 3kgpA1 ARG 72 HG2 0.07 0.10 -0.07 -0.04 1.67 1.73 3kgpA1 ARG 72 HG3 0.06 -0.15 -0.21 -0.04 1.67 1.33 3kgpA1 ARG 72 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 3kgpA1 ARG 72 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 3kgpA1 LEU 73 H -0.14 0.49 0.28 -0.55 8.37 8.45 3kgpA1 LEU 73 HA -0.71 0.13 0.47 -0.75 4.35 3.48 3kgpA1 LEU 73 HB2 -0.37 0.14 0.18 -0.04 1.64 1.55 3kgpA1 LEU 73 HB3 -0.25 -0.03 -0.04 -0.04 1.64 1.28 3kgpA1 LEU 73 HG -1.34 0.04 -0.05 -0.04 1.64 0.25 3kgpA1 LEU 73 HD13 -0.22 0.02 -0.05 -0.04 0.93 0.64 3kgpA1 LEU 73 HD23 -0.95 -0.01 -0.01 -0.04 0.89 -0.12 3kgpA1 ASN 74 H -0.10 0.02 -0.03 -0.55 8.53 7.88 3kgpA1 ASN 74 HA -0.09 0.31 0.88 -0.75 4.76 5.11 3kgpA1 ASN 74 HB2 -0.05 -0.06 0.05 -0.04 2.88 2.78 3kgpA1 ASN 74 HB3 -0.05 0.01 0.17 -0.04 2.79 2.88 3kgpA1 ASN 74 HD21 -0.06 0.05 -0.10 -0.04 7.03 6.88 3kgpA1 ASN 74 HD22 -0.05 -0.06 -0.08 -0.04 7.74 7.50 3kgpA1 SER 75 H -0.09 0.27 -0.25 -0.55 8.46 7.84 3kgpA1 SER 75 HA -0.06 0.17 0.73 -0.75 4.49 4.57 3kgpA1 SER 75 HB2 -0.03 -0.08 -0.04 -0.04 3.95 3.76 3kgpA1 SER 75 HB3 -0.03 0.03 -0.10 -0.04 3.93 3.79 3kgpA1 ASN 76 H -0.06 0.16 0.03 -0.55 8.53 8.12 3kgpA1 ASN 76 HA -0.10 0.11 0.51 -0.75 4.76 4.52 3kgpA1 ASN 76 HB2 -0.03 -0.04 0.13 -0.04 2.88 2.90 3kgpA1 ASN 76 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.75 3kgpA1 ASN 76 HD21 -0.04 0.05 -0.05 -0.04 7.03 6.95 3kgpA1 ASN 76 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 3kgpA1 THR 77 H -0.02 0.18 0.24 -0.55 8.28 8.14 3kgpA1 THR 77 HA 0.01 -0.00 0.46 -0.75 4.39 4.11 3kgpA1 THR 77 HB 0.06 0.16 0.28 -0.04 4.32 4.78 3kgpA1 THR 77 HG23 0.04 0.05 0.01 -0.04 1.22 1.28 3kgpA1 GLN 78 H 0.02 0.06 0.20 -0.55 8.47 8.20 3kgpA1 GLN 78 HA 0.02 0.01 0.41 -0.75 4.36 4.04 3kgpA1 GLN 78 HB2 0.01 0.02 0.17 -0.04 2.15 2.31 3kgpA1 GLN 78 HB3 0.01 -0.03 0.16 -0.04 2.02 2.12 3kgpA1 GLN 78 HG2 0.01 0.02 -0.14 -0.04 2.40 2.25 3kgpA1 GLN 78 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 3kgpA1 GLN 78 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 3kgpA1 GLN 78 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 3kgpA1 GLY 79 H 0.02 0.10 0.21 -0.55 8.43 8.22 3kgpA1 GLY 79 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 3kgpA1 GLY 79 HA3 0.04 0.06 0.61 -0.51 4.01 4.20 3kgpA1 GLU 80 H 0.06 0.24 -0.03 -0.55 8.60 8.32 3kgpA1 GLU 80 HA 0.12 0.25 0.63 -0.75 4.29 4.53 3kgpA1 GLU 80 HB2 0.23 -0.03 -0.11 -0.04 2.09 2.14 3kgpA1 GLU 80 HB3 0.11 0.06 -0.15 -0.04 1.99 1.96 3kgpA1 GLU 80 HG2 0.06 0.13 0.04 -0.04 2.34 2.54 3kgpA1 GLU 80 HG3 0.13 -0.07 -0.20 -0.04 2.34 2.17 3kgpA1 MET 81 H 0.17 0.51 0.34 -0.55 8.47 8.93 3kgpA1 MET 81 HA -0.13 0.13 0.96 -0.75 4.52 4.73 3kgpA1 MET 81 HB2 0.30 -0.03 0.10 -0.04 2.15 2.47 3kgpA1 MET 81 HB3 -0.50 0.04 -0.03 -0.04 2.03 1.50 3kgpA1 MET 81 HG2 -0.02 0.03 -0.09 -0.04 2.63 2.50 3kgpA1 MET 81 HG3 0.10 0.09 -0.12 -0.04 2.56 2.59 3kgpA1 MET 81 HE3 0.26 -0.06 0.05 -0.04 2.10 2.31 3kgpA1 LYS 82 H -0.45 0.14 0.18 -0.55 8.42 7.73 3kgpA1 LYS 82 HA -0.69 0.31 0.95 -0.75 4.32 4.14 3kgpA1 LYS 82 HB2 -0.29 -0.01 -0.03 -0.04 1.87 1.49 3kgpA1 LYS 82 HB3 -0.31 -0.09 0.12 -0.04 1.79 1.48 3kgpA1 LYS 82 HG2 -0.35 0.01 -0.21 -0.04 1.46 0.87 3kgpA1 LYS 82 HG3 -0.93 0.05 -0.05 -0.04 1.46 0.49 3kgpA1 LYS 82 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.53 3kgpA1 LYS 82 HD3 -0.13 -0.07 -0.05 -0.04 1.68 1.39 3kgpA1 LYS 82 HE2 -0.10 0.01 -0.09 -0.04 2.99 2.77 3kgpA1 LYS 82 HE3 -0.05 0.05 -0.09 -0.04 2.99 2.86 3kgpA1 PHE 83 H -0.17 0.69 0.37 -0.55 8.34 8.68 3kgpA1 PHE 83 HA -0.11 0.10 1.01 -0.75 4.62 4.87 3kgpA1 PHE 83 HB2 -0.08 -0.03 -0.08 -0.04 3.15 2.92 3kgpA1 PHE 83 HB3 -0.08 -0.02 -0.10 -0.04 3.06 2.82 3kgpA1 PHE 83 HD2 -0.07 0.07 -0.36 -0.04 7.28 6.88 3kgpA1 PHE 83 HE2 -0.01 0.16 -0.32 -0.04 7.38 7.17 3kgpA1 PHE 83 HZ -0.00 -0.06 -0.17 -0.04 7.32 7.04 3kgpA1 GLU 84 H 0.06 0.60 0.34 -0.55 8.60 9.05 3kgpA1 GLU 84 HA 0.03 0.25 0.75 -0.75 4.29 4.56 3kgpA1 GLU 84 HB2 0.00 0.10 0.10 -0.04 2.09 2.24 3kgpA1 GLU 84 HB3 0.00 0.02 -0.00 -0.04 1.99 1.96 3kgpA1 GLU 84 HG2 -0.01 0.12 0.03 -0.04 2.34 2.44 3kgpA1 GLU 84 HG3 -0.03 -0.11 -0.03 -0.04 2.34 2.13 3kgpA1 VAL 85 H 0.03 0.32 0.09 -0.55 8.24 8.13 3kgpA1 VAL 85 HA -0.06 0.23 0.84 -0.75 4.13 4.38 3kgpA1 VAL 85 HB 0.02 0.21 0.20 -0.04 2.12 2.51 3kgpA1 VAL 85 HG13 -0.13 -0.05 -0.25 -0.04 0.97 0.50 3kgpA1 VAL 85 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.67 3kgpA1 GLU 86 H -0.11 0.48 0.17 -0.55 8.60 8.59 3kgpA1 GLU 86 HA -0.05 0.01 0.34 -0.75 4.29 3.83 3kgpA1 GLU 86 HB2 -0.11 0.01 -0.04 -0.04 2.09 1.90 3kgpA1 GLU 86 HB3 -0.20 0.03 -0.06 -0.04 1.99 1.72 3kgpA1 GLU 86 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 3kgpA1 GLU 86 HG3 -0.07 -0.02 0.01 -0.04 2.34 2.22 3kgpA1 ASN 87 H -0.13 0.24 -0.22 -0.55 8.53 7.87 3kgpA1 ASN 87 HA -0.03 0.08 0.53 -0.75 4.76 4.59 3kgpA1 ASN 87 HB2 -0.08 -0.08 -0.01 -0.04 2.88 2.66 3kgpA1 ASN 87 HB3 0.04 0.02 -0.01 -0.04 2.79 2.80 3kgpA1 ASN 87 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.95 3kgpA1 ASN 87 HD22 0.00 -0.08 0.15 -0.04 7.74 7.77 3kgpA1 LEU 88 H -0.02 0.22 0.14 -0.55 8.37 8.16 3kgpA1 LEU 88 HA -0.15 0.22 0.97 -0.75 4.35 4.63 3kgpA1 LEU 88 HB2 -0.21 -0.01 -0.02 -0.04 1.64 1.36 3kgpA1 LEU 88 HB3 -0.09 0.02 0.20 -0.04 1.64 1.72 3kgpA1 LEU 88 HG -0.21 -0.06 -0.28 -0.04 1.64 1.05 3kgpA1 LEU 88 HD13 -0.89 0.01 -0.15 -0.04 0.93 -0.14 3kgpA1 LEU 88 HD23 -0.36 0.04 -0.17 -0.04 0.89 0.36 3kgpA1 ILE 89 H 0.02 0.81 0.27 -0.55 8.25 8.79 3kgpA1 ILE 89 HA 0.04 0.14 1.01 -0.75 4.18 4.62 3kgpA1 ILE 89 HB 0.03 -0.05 0.21 -0.04 1.89 2.04 3kgpA1 ILE 89 HG12 0.08 0.02 -0.10 -0.04 1.49 1.44 3kgpA1 ILE 89 HG13 0.15 -0.07 -0.29 -0.04 1.21 0.96 3kgpA1 ILE 89 HG23 -0.15 -0.00 -0.10 -0.04 0.93 0.64 3kgpA1 ILE 89 HD13 0.13 -0.00 -0.02 -0.04 0.88 0.95 3kgpA1 LEU 90 H 0.07 0.21 0.17 -0.55 8.37 8.28 3kgpA1 LEU 90 HA 0.12 0.12 0.88 -0.75 4.35 4.71 3kgpA1 LEU 90 HB2 0.06 0.03 -0.02 -0.04 1.64 1.67 3kgpA1 LEU 90 HB3 0.01 -0.02 0.06 -0.04 1.64 1.64 3kgpA1 LEU 90 HG 0.02 0.06 -0.10 -0.04 1.64 1.58 3kgpA1 LEU 90 HD13 0.03 0.02 -0.15 -0.04 0.93 0.78 3kgpA1 LEU 90 HD23 0.00 -0.02 -0.42 -0.04 0.89 0.42 3kgpA1 HIS 91 H 0.06 0.25 0.30 -0.55 8.41 8.47 3kgpA1 HIS 91 HA 0.12 0.04 0.60 -0.75 4.63 4.64 3kgpA1 HIS 91 HB2 -0.71 0.19 0.28 -0.04 3.26 2.98 3kgpA1 HIS 91 HB3 -0.17 0.08 0.32 -0.04 3.20 3.38 3kgpA1 HIS 91 HD2 -1.90 0.03 -0.02 -0.04 6.97 5.04 3kgpA1 HIS 91 HE1 -0.01 0.03 -0.00 -0.04 7.75 7.72 3kgpA1 LYS 92 H 0.07 0.18 0.25 -0.55 8.42 8.36 3kgpA1 LYS 92 HA 0.13 0.09 0.35 -0.75 4.32 4.13 3kgpA1 LYS 92 HB2 0.11 0.02 0.05 -0.04 1.87 2.02 3kgpA1 LYS 92 HB3 0.12 0.04 0.17 -0.04 1.79 2.08 3kgpA1 LYS 92 HG2 0.06 -0.04 0.17 -0.04 1.46 1.61 3kgpA1 LYS 92 HG3 0.12 -0.02 0.02 -0.04 1.46 1.54 3kgpA1 LYS 92 HD2 0.12 0.00 0.00 -0.04 1.69 1.77 3kgpA1 LYS 92 HD3 0.14 0.03 0.05 -0.04 1.68 1.85 3kgpA1 LYS 92 HE2 0.31 0.01 0.04 -0.04 2.99 3.31 3kgpA1 LYS 92 HE3 0.18 -0.02 0.01 -0.04 2.99 3.12 3kgpA1 ASP 93 H 0.60 -0.00 -0.32 -0.55 8.40 8.13 3kgpA1 ASP 93 HA 0.12 0.23 0.75 -0.75 4.63 4.98 3kgpA1 ASP 93 HB2 0.23 -0.05 0.04 -0.04 2.71 2.90 3kgpA1 ASP 93 HB3 0.09 0.01 0.14 -0.04 2.70 2.89 3kgpA1 TYR 94 H 0.25 0.41 -0.35 -0.55 8.29 8.05 3kgpA1 TYR 94 HA -0.04 0.24 0.44 -0.75 4.56 4.45 3kgpA1 TYR 94 HB2 -0.00 0.01 0.17 -0.04 3.06 3.20 3kgpA1 TYR 94 HB3 0.02 0.01 0.05 -0.04 2.98 3.02 3kgpA1 TYR 94 HD2 -0.04 0.10 -0.20 -0.04 7.15 6.97 3kgpA1 TYR 94 HE2 -0.09 -0.04 -0.10 -0.04 6.85 6.58 3kgpA1 SER 95 H -0.94 0.31 0.26 -0.55 8.46 7.54 3kgpA1 SER 95 HA -0.39 0.05 0.51 -0.75 4.49 3.90 3kgpA1 SER 95 HB2 -0.22 0.01 0.08 -0.04 3.95 3.77 3kgpA1 SER 95 HB3 -0.19 0.18 -0.23 -0.04 3.93 3.64 3kgpA1 ALA 96 H -0.30 0.19 0.15 -0.55 8.40 7.89 3kgpA1 ALA 96 HA -0.17 0.17 0.91 -0.75 4.34 4.49 3kgpA1 ALA 96 HB3 -0.16 0.00 0.01 -0.04 1.41 1.22 3kgpA1 ASP 97 H -0.08 0.17 -0.04 -0.55 8.40 7.90 3kgpA1 ASP 97 HA -0.17 0.09 -0.19 -0.75 4.63 3.61 3kgpA1 ASP 97 HB2 -0.09 0.25 0.36 -0.04 2.71 3.18 3kgpA1 ASP 97 HB3 -0.09 -0.02 0.07 -0.04 2.70 2.62 3kgpA1 ALA 98 HA -3.76 -0.06 0.15 -0.75 4.34 -0.09 3kgpA1 ALA 98 HB3 -0.99 0.05 -0.39 -0.04 1.41 0.04 3kgpA1 HIS 99 H -1.09 0.06 0.09 -0.55 8.41 6.92 3kgpA1 HIS 99 HA -0.30 0.12 0.63 -0.75 4.63 4.33 3kgpA1 HIS 99 HB2 0.11 -0.05 0.03 -0.04 3.26 3.31 3kgpA1 HIS 99 HB3 0.19 -0.02 0.00 -0.04 3.20 3.33 3kgpA1 HIS 99 HD2 -0.25 -0.18 0.05 -0.04 6.97 6.55 3kgpA1 HIS 99 HE1 -0.93 0.05 0.03 -0.04 7.75 6.85 3kgpA1 HIS 100 H -0.15 0.79 0.44 -0.55 8.41 8.95 3kgpA1 HIS 100 HA -0.00 0.11 0.91 -0.75 4.63 4.89 3kgpA1 HIS 100 HB2 -0.19 0.04 0.17 -0.04 3.26 3.24 3kgpA1 HIS 100 HB3 -0.07 -0.03 0.01 -0.04 3.20 3.07 3kgpA1 HIS 100 HD2 -0.21 0.09 -0.10 -0.04 6.97 6.71 3kgpA1 HIS 100 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 3kgpA1 ASN 101 H 0.07 0.17 0.10 -0.55 8.53 8.32 3kgpA1 ASN 101 HA -0.21 0.04 0.26 -0.75 4.76 4.09 3kgpA1 ASN 101 HB2 -0.15 0.23 -0.35 -0.04 2.88 2.57 3kgpA1 ASN 101 HB3 -1.03 -0.09 0.08 -0.04 2.79 1.71 3kgpA1 ASN 101 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 3kgpA1 ASN 101 HD22 -0.03 0.71 -0.17 -0.04 7.74 8.21 3kgpA1 ASP 102 H -0.02 0.12 -0.37 -0.55 8.40 7.59 3kgpA1 ASP 102 HA 0.15 0.03 0.50 -0.75 4.63 4.55 3kgpA1 ASP 102 HB2 0.29 0.05 -0.15 -0.04 2.71 2.86 3kgpA1 ASP 102 HB3 0.12 0.04 0.15 -0.04 2.70 2.98 3kgpA1 ILE 103 H -0.20 0.56 0.34 -0.55 8.25 8.40 3kgpA1 ILE 103 HA -0.12 0.34 0.91 -0.75 4.18 4.56 3kgpA1 ILE 103 HB -0.59 -0.01 -0.32 -0.04 1.89 0.93 3kgpA1 ILE 103 HG12 0.06 0.01 -0.17 -0.04 1.49 1.34 3kgpA1 ILE 103 HG13 -0.06 0.13 0.11 -0.04 1.21 1.36 3kgpA1 ILE 103 HG23 -0.93 0.01 -0.11 -0.04 0.93 -0.14 3kgpA1 ILE 103 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.63 3kgpA1 ALA 104 H 0.08 0.84 0.27 -0.55 8.40 9.04 3kgpA1 ALA 104 HA 0.31 0.24 0.83 -0.75 4.34 4.97 3kgpA1 ALA 104 HB3 0.14 -0.03 -0.34 -0.04 1.41 1.14 3kgpA1 LEU 105 H 0.21 0.64 0.30 -0.55 8.37 8.98 3kgpA1 LEU 105 HA 0.18 0.25 1.10 -0.75 4.35 5.12 3kgpA1 LEU 105 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.61 3kgpA1 LEU 105 HB3 0.13 0.04 -0.10 -0.04 1.64 1.67 3kgpA1 LEU 105 HG 0.20 -0.08 -0.30 -0.04 1.64 1.42 3kgpA1 LEU 105 HD13 -0.71 0.00 -0.14 -0.04 0.93 0.04 3kgpA1 LEU 105 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 3kgpA1 LEU 106 H 0.18 0.83 0.33 -0.55 8.37 9.17 3kgpA1 LEU 106 HA -0.02 0.33 1.14 -0.75 4.35 5.05 3kgpA1 LEU 106 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 3kgpA1 LEU 106 HB3 -0.11 0.02 -0.12 -0.04 1.64 1.39 3kgpA1 LEU 106 HG -0.43 0.02 -0.07 -0.04 1.64 1.12 3kgpA1 LEU 106 HD13 -0.41 -0.03 -0.39 -0.04 0.93 0.06 3kgpA1 LEU 106 HD23 -0.23 0.00 -0.19 -0.04 0.89 0.43 3kgpA1 LYS 107 H -0.21 0.47 0.25 -0.55 8.42 8.37 3kgpA1 LYS 107 HA -1.04 0.34 0.87 -0.75 4.32 3.74 3kgpA1 LYS 107 HB2 -1.37 -0.01 0.07 -0.04 1.87 0.52 3kgpA1 LYS 107 HB3 -0.52 -0.16 0.13 -0.04 1.79 1.19 3kgpA1 LYS 107 HG2 -0.72 0.08 -0.07 -0.04 1.46 0.72 3kgpA1 LYS 107 HG3 -1.99 0.01 0.02 -0.04 1.46 -0.54 3kgpA1 LYS 107 HD2 -0.53 -0.00 -0.04 -0.04 1.69 1.07 3kgpA1 LYS 107 HD3 -0.35 -0.04 -0.09 -0.04 1.68 1.16 3kgpA1 LYS 107 HE2 -0.30 0.02 -0.04 -0.04 2.99 2.63 3kgpA1 LYS 107 HE3 -0.32 -0.02 -0.03 -0.04 2.99 2.58 3kgpA1 ILE 108 H -0.43 0.51 0.23 -0.55 8.25 8.02 3kgpA1 ILE 108 HA -0.17 0.26 0.98 -0.75 4.18 4.50 3kgpA1 ILE 108 HB -0.54 -0.02 -0.11 -0.04 1.89 1.18 3kgpA1 ILE 108 HG12 -0.36 -0.03 -0.16 -0.04 1.49 0.90 3kgpA1 ILE 108 HG13 -0.49 -0.04 -0.00 -0.04 1.21 0.63 3kgpA1 ILE 108 HG23 -0.21 0.02 -0.25 -0.04 0.93 0.45 3kgpA1 ILE 108 HD13 -0.87 0.02 -0.18 -0.04 0.88 -0.19 3kgpA1 ARG 109 H 0.04 0.53 0.25 -0.55 8.46 8.72 3kgpA1 ARG 109 HA 0.06 0.21 0.45 -0.75 4.34 4.30 3kgpA1 ARG 109 HB2 -0.09 0.06 -0.23 -0.04 1.90 1.60 3kgpA1 ARG 109 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.63 3kgpA1 ARG 109 HG2 0.01 0.14 -0.14 -0.04 1.67 1.64 3kgpA1 ARG 109 HG3 -0.02 0.08 -0.21 -0.04 1.67 1.48 3kgpA1 ARG 109 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.03 3kgpA1 ARG 109 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3kgpA1 SER 110 H 0.15 0.70 0.24 -0.55 8.46 9.01 3kgpA1 SER 110 HA -0.07 0.15 0.80 -0.75 4.49 4.61 3kgpA1 SER 110 HB2 -0.17 -0.13 0.27 -0.04 3.95 3.88 3kgpA1 SER 110 HB3 -0.30 0.19 0.17 -0.04 3.93 3.94 3kgpA1 LYS 110 H -0.09 0.22 0.22 -0.55 8.42 8.21 3kgpA1 LYS 110 HA -0.03 0.15 0.47 -0.75 4.32 4.15 3kgpA1 LYS 110 HB2 -0.06 -0.03 0.16 -0.04 1.87 1.90 3kgpA1 LYS 110 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 3kgpA1 LYS 110 HG2 -0.04 0.04 0.06 -0.04 1.46 1.48 3kgpA1 LYS 110 HG3 -0.07 0.01 0.08 -0.04 1.46 1.44 3kgpA1 LYS 110 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 3kgpA1 LYS 110 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 3kgpA1 LYS 110 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 3kgpA1 LYS 110 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 3kgpA1 GLU 110 H -0.05 0.06 -0.18 -0.55 8.60 7.89 3kgpA1 GLU 110 HA -0.02 0.15 0.49 -0.75 4.29 4.15 3kgpA1 GLU 110 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.02 3kgpA1 GLU 110 HB3 -0.02 0.04 0.15 -0.04 1.99 2.12 3kgpA1 GLU 110 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 3kgpA1 GLU 110 HG3 -0.03 0.04 0.00 -0.04 2.34 2.31 3kgpA1 GLY 110 H -0.01 0.41 -0.99 -0.55 8.43 7.29 3kgpA1 GLY 110 HA2 -0.01 0.11 0.23 -0.51 4.01 3.83 3kgpA1 GLY 110 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 3kgpA1 ARG 110 H 0.02 -0.08 -0.32 -0.55 8.46 7.53 3kgpA1 ARG 110 HA 0.02 0.20 0.90 -0.75 4.34 4.71 3kgpA1 ARG 110 HB2 0.04 -0.08 -0.00 -0.04 1.90 1.81 3kgpA1 ARG 110 HB3 0.05 0.05 -0.00 -0.04 1.80 1.85 3kgpA1 ARG 110 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 3kgpA1 ARG 110 HG3 0.01 0.13 -0.19 -0.04 1.67 1.58 3kgpA1 ARG 110 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 3kgpA1 ARG 110 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3kgpA1 CYS 111 H 0.03 0.07 0.05 -0.55 8.50 8.10 3kgpA1 CYS 111 HA -0.01 0.19 0.52 -0.75 4.58 4.52 3kgpA1 CYS 111 HB2 -0.02 -0.03 0.02 -0.04 2.97 2.90 3kgpA1 CYS 111 HB3 -0.12 0.26 -0.06 -0.04 2.97 3.01 3kgpA1 ALA 112 H -0.10 0.54 0.21 -0.55 8.40 8.50 3kgpA1 ALA 112 HA 0.28 0.12 0.76 -0.75 4.34 4.75 3kgpA1 ALA 112 HB3 -0.09 0.01 -0.03 -0.04 1.41 1.25 3kgpA1 GLN 113 H 0.14 0.20 0.07 -0.55 8.47 8.33 3kgpA1 GLN 113 HA 0.06 0.17 0.85 -0.75 4.36 4.68 3kgpA1 GLN 113 HB2 0.07 -0.02 0.11 -0.04 2.15 2.27 3kgpA1 GLN 113 HB3 0.05 0.04 0.03 -0.04 2.02 2.09 3kgpA1 GLN 113 HG2 0.05 0.02 -0.19 -0.04 2.40 2.24 3kgpA1 GLN 113 HG3 0.09 -0.01 -0.32 -0.04 2.39 2.10 3kgpA1 GLN 113 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 3kgpA1 GLN 113 HE22 0.04 -0.01 -0.10 -0.04 7.69 7.59 3kgpA1 PRO 114 HA 0.08 0.36 0.51 -0.51 4.44 4.87 3kgpA1 PRO 114 HB2 0.05 -0.06 0.07 -0.04 2.28 2.30 3kgpA1 PRO 114 HB3 0.07 0.06 0.19 -0.04 2.02 2.30 3kgpA1 PRO 114 HG2 0.05 -0.01 0.08 -0.04 2.03 2.10 3kgpA1 PRO 114 HG3 0.07 0.02 0.01 -0.04 2.03 2.08 3kgpA1 PRO 114 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 3kgpA1 PRO 114 HD3 0.05 0.24 0.18 -0.04 3.65 4.08 3kgpA1 SER 115 H 0.07 0.54 0.39 -0.55 8.46 8.91 3kgpA1 SER 115 HA 0.04 0.13 0.59 -0.75 4.49 4.50 3kgpA1 SER 115 HB2 0.04 -0.10 0.23 -0.04 3.95 4.07 3kgpA1 SER 115 HB3 0.05 0.24 -0.05 -0.04 3.93 4.12 3kgpA1 ARG 116 H 0.03 0.19 0.17 -0.55 8.46 8.30 3kgpA1 ARG 116 HA 0.03 0.14 0.48 -0.75 4.34 4.24 3kgpA1 ARG 116 HB2 0.02 -0.00 0.13 -0.04 1.90 2.01 3kgpA1 ARG 116 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 3kgpA1 ARG 116 HG2 0.01 0.00 0.06 -0.04 1.67 1.70 3kgpA1 ARG 116 HG3 0.02 0.03 0.10 -0.04 1.67 1.78 3kgpA1 ARG 116 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 3kgpA1 ARG 116 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 3kgpA1 THR 117 H 0.04 0.01 -0.29 -0.55 8.28 7.49 3kgpA1 THR 117 HA 0.00 0.21 0.79 -0.75 4.39 4.64 3kgpA1 THR 117 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 3kgpA1 THR 117 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 3kgpA1 ILE 118 H 0.06 0.13 -0.33 -0.55 8.25 7.56 3kgpA1 ILE 118 HA 0.09 0.49 0.89 -0.75 4.18 4.90 3kgpA1 ILE 118 HB 0.09 -0.05 0.05 -0.04 1.89 1.94 3kgpA1 ILE 118 HG12 0.12 0.10 -0.34 -0.04 1.49 1.32 3kgpA1 ILE 118 HG13 0.09 -0.21 -0.60 -0.04 1.21 0.45 3kgpA1 ILE 118 HG23 0.12 -0.00 -0.23 -0.04 0.93 0.77 3kgpA1 ILE 118 HD13 0.15 0.04 -0.11 -0.04 0.88 0.91 3kgpA1 GLN 119 H 0.15 0.60 -0.07 -0.55 8.47 8.60 3kgpA1 GLN 119 HA 0.13 0.08 0.73 -0.75 4.36 4.55 3kgpA1 GLN 119 HB2 0.28 -0.05 -0.16 -0.04 2.15 2.19 3kgpA1 GLN 119 HB3 0.22 0.03 0.05 -0.04 2.02 2.27 3kgpA1 GLN 119 HG2 0.09 -0.06 -0.57 -0.04 2.40 1.82 3kgpA1 GLN 119 HG3 0.12 0.00 -0.11 -0.04 2.39 2.36 3kgpA1 GLN 119 HE21 0.06 -0.09 -0.05 -0.04 6.97 6.85 3kgpA1 GLN 119 HE22 0.06 0.19 -0.04 -0.04 7.69 7.87 3kgpA1 THR 120 H 0.15 0.08 0.06 -0.55 8.28 8.02 3kgpA1 THR 120 HA 0.19 0.27 0.71 -0.75 4.39 4.81 3kgpA1 THR 120 HB 0.06 0.10 -0.24 -0.04 4.32 4.20 3kgpA1 THR 120 HG23 0.08 -0.02 -0.29 -0.04 1.22 0.95 3kgpA1 ILE 121 H -0.01 0.65 0.33 -0.55 8.25 8.67 3kgpA1 ILE 121 HA -0.44 0.11 0.87 -0.75 4.18 3.97 3kgpA1 ILE 121 HB -1.44 -0.05 -0.09 -0.04 1.89 0.28 3kgpA1 ILE 121 HG12 -0.84 -0.07 -0.20 -0.04 1.49 0.34 3kgpA1 ILE 121 HG13 -0.49 0.16 -0.18 -0.04 1.21 0.66 3kgpA1 ILE 121 HG23 -0.21 0.06 -0.08 -0.04 0.93 0.66 3kgpA1 ILE 121 HD13 -1.45 -0.04 -0.18 -0.04 0.88 -0.82 3kgpA1 ALA 122 H -0.24 0.21 0.16 -0.55 8.40 7.99 3kgpA1 ALA 122 HA -0.07 0.08 0.58 -0.75 4.34 4.17 3kgpA1 ALA 122 HB3 -0.08 0.05 0.11 -0.04 1.41 1.45 3kgpA1 LEU 123 H -0.03 0.10 0.22 -0.55 8.37 8.11 3kgpA1 LEU 123 HA -0.03 0.12 0.64 -0.75 4.35 4.32 3kgpA1 LEU 123 HB2 0.00 -0.02 0.08 -0.04 1.64 1.65 3kgpA1 LEU 123 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 3kgpA1 LEU 123 HG -0.01 0.03 0.08 -0.04 1.64 1.70 3kgpA1 LEU 123 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 3kgpA1 LEU 123 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 3kgpA1 PRO 124 HA -0.00 0.09 0.47 -0.51 4.44 4.49 3kgpA1 PRO 124 HB2 0.04 -0.02 -0.08 -0.04 2.28 2.19 3kgpA1 PRO 124 HB3 0.02 0.13 0.10 -0.04 2.02 2.23 3kgpA1 PRO 124 HG2 0.03 -0.08 -0.01 -0.04 2.03 1.93 3kgpA1 PRO 124 HG3 -0.01 -0.01 -0.31 -0.04 2.03 1.67 3kgpA1 PRO 124 HD2 0.04 0.03 0.02 -0.04 3.68 3.72 3kgpA1 PRO 124 HD3 0.00 0.26 0.20 -0.04 3.65 4.07 3kgpA1 SER 125 H 0.02 0.14 0.16 -0.55 8.46 8.24 3kgpA1 SER 125 HA 0.03 0.10 0.62 -0.75 4.49 4.48 3kgpA1 SER 125 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 3kgpA1 SER 125 HB3 0.02 0.02 0.04 -0.04 3.93 3.98 3kgpA1 MET 126 H 0.05 0.10 0.12 -0.55 8.47 8.19 3kgpA1 MET 126 HA 0.13 0.06 0.41 -0.75 4.52 4.36 3kgpA1 MET 126 HB2 0.17 0.05 0.01 -0.04 2.15 2.34 3kgpA1 MET 126 HB3 0.09 -0.01 0.14 -0.04 2.03 2.21 3kgpA1 MET 126 HG2 0.03 -0.05 0.13 -0.04 2.63 2.70 3kgpA1 MET 126 HG3 0.02 0.02 0.03 -0.04 2.56 2.60 3kgpA1 MET 126 HE3 -0.08 0.00 -0.02 -0.04 2.10 1.96 3kgpA1 TYR 127 H 0.11 0.46 0.26 -0.55 8.29 8.56 3kgpA1 TYR 127 HA 0.01 -0.02 0.25 -0.75 4.56 4.04 3kgpA1 TYR 127 HB2 -0.06 0.11 -0.21 -0.04 3.06 2.85 3kgpA1 TYR 127 HB3 -0.04 -0.03 0.21 -0.04 2.98 3.09 3kgpA1 TYR 127 HD2 -0.13 -0.07 0.01 -0.04 7.15 6.93 3kgpA1 TYR 127 HE2 -0.18 -0.02 0.03 -0.04 6.85 6.64 3kgpA1 ASN 128 H 0.09 0.36 -0.40 -0.55 8.53 8.04 3kgpA1 ASN 128 HA 0.07 0.13 0.84 -0.75 4.76 5.04 3kgpA1 ASN 128 HB2 0.05 0.10 -0.19 -0.04 2.88 2.79 3kgpA1 ASN 128 HB3 0.04 -0.04 0.15 -0.04 2.79 2.89 3kgpA1 ASN 128 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.87 3kgpA1 ASN 128 HD22 0.03 0.07 0.01 -0.04 7.74 7.81 3kgpA1 ASP 129 H 0.06 0.26 0.06 -0.55 8.40 8.22 3kgpA1 ASP 129 HA 0.02 0.21 0.97 -0.75 4.63 5.07 3kgpA1 ASP 129 HB2 0.05 -0.02 -0.03 -0.04 2.71 2.67 3kgpA1 ASP 129 HB3 0.02 0.09 -0.01 -0.04 2.70 2.75 3kgpA1 PRO 130 HA -0.02 0.01 0.41 -0.51 4.44 4.32 3kgpA1 PRO 130 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.25 3kgpA1 PRO 130 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 3kgpA1 PRO 130 HG2 -0.03 0.00 -0.03 -0.04 2.03 1.93 3kgpA1 PRO 130 HG3 -0.02 0.04 -0.04 -0.04 2.03 1.97 3kgpA1 PRO 130 HD2 -0.01 0.10 0.10 -0.04 3.68 3.82 3kgpA1 PRO 130 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 3kgpA1 GLN 131 H -0.07 0.04 0.16 -0.55 8.47 8.06 3kgpA1 GLN 131 HA -0.09 0.09 0.45 -0.75 4.36 4.05 3kgpA1 GLN 131 HB2 -0.15 0.00 0.15 -0.04 2.15 2.10 3kgpA1 GLN 131 HB3 -0.19 -0.00 0.04 -0.04 2.02 1.83 3kgpA1 GLN 131 HG2 -0.87 0.03 0.13 -0.04 2.40 1.65 3kgpA1 GLN 131 HG3 -0.43 -0.03 0.12 -0.04 2.39 2.01 3kgpA1 GLN 131 HE21 -0.28 -0.01 0.02 -0.04 6.97 6.67 3kgpA1 GLN 131 HE22 -0.68 -0.04 0.05 -0.04 7.69 6.97 3kgpA1 PHE 132 H -0.33 0.07 0.14 -0.55 8.34 7.66 3kgpA1 PHE 132 HA -0.02 0.08 0.37 -0.75 4.62 4.29 3kgpA1 PHE 132 HB2 -0.02 0.07 -0.01 -0.04 3.15 3.15 3kgpA1 PHE 132 HB3 -0.01 -0.03 -0.03 -0.04 3.06 2.95 3kgpA1 PHE 132 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.19 3kgpA1 PHE 132 HE2 -0.00 0.03 0.03 -0.04 7.38 7.39 3kgpA1 PHE 132 HZ -0.00 0.03 0.03 -0.04 7.32 7.33 3kgpA1 GLY 133 H 0.11 0.50 0.25 -0.55 8.43 8.74 3kgpA1 GLY 133 HA2 0.05 0.02 0.35 -0.51 4.01 3.93 3kgpA1 GLY 133 HA3 0.07 0.13 0.75 -0.51 4.01 4.45 3kgpA1 THR 134 H -0.01 0.27 -0.19 -0.55 8.28 7.80 3kgpA1 THR 134 HA -0.04 0.05 0.45 -0.75 4.39 4.09 3kgpA1 THR 134 HB -0.03 -0.00 0.04 -0.04 4.32 4.29 3kgpA1 THR 134 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.05 3kgpA1 SER 135 H -0.03 0.12 0.20 -0.55 8.46 8.21 3kgpA1 SER 135 HA -0.05 0.18 0.77 -0.75 4.49 4.63 3kgpA1 SER 135 HB2 -0.03 -0.05 0.19 -0.04 3.95 4.02 3kgpA1 SER 135 HB3 -0.03 0.04 -0.01 -0.04 3.93 3.88 3kgpA1 CYS 136 H -0.07 0.62 0.36 -0.55 8.50 8.87 3kgpA1 CYS 136 HA -0.03 0.17 1.01 -0.75 4.58 4.97 3kgpA1 CYS 136 HB2 -0.12 -0.00 -0.08 -0.04 2.97 2.73 3kgpA1 CYS 136 HB3 -0.07 0.14 -0.14 -0.04 2.97 2.86 3kgpA1 GLU 137 H -0.02 0.59 0.37 -0.55 8.60 9.00 3kgpA1 GLU 137 HA -0.03 0.30 1.18 -0.75 4.29 4.98 3kgpA1 GLU 137 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 3kgpA1 GLU 137 HB3 -0.00 -0.05 -0.09 -0.04 1.99 1.81 3kgpA1 GLU 137 HG2 0.06 0.11 0.16 -0.04 2.34 2.62 3kgpA1 GLU 137 HG3 0.09 -0.02 -0.11 -0.04 2.34 2.27 3kgpA1 ILE 138 H -0.03 0.44 0.34 -0.55 8.25 8.46 3kgpA1 ILE 138 HA 0.04 0.43 1.01 -0.75 4.18 4.91 3kgpA1 ILE 138 HB 0.08 0.05 -0.08 -0.04 1.89 1.90 3kgpA1 ILE 138 HG12 -0.02 0.01 -0.16 -0.04 1.49 1.27 3kgpA1 ILE 138 HG13 -0.03 0.00 -0.14 -0.04 1.21 1.00 3kgpA1 ILE 138 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.65 3kgpA1 ILE 138 HD13 0.06 -0.01 -0.33 -0.04 0.88 0.55 3kgpA1 THR 139 H 0.04 0.34 0.27 -0.55 8.28 8.38 3kgpA1 THR 139 HA -0.23 0.38 1.20 -0.75 4.39 4.99 3kgpA1 THR 139 HB -0.14 -0.03 0.12 -0.04 4.32 4.23 3kgpA1 THR 139 HG23 -0.79 0.02 -0.05 -0.04 1.22 0.36 3kgpA1 GLY 140 H -0.48 0.61 0.37 -0.55 8.43 8.38 3kgpA1 GLY 140 HA2 -0.35 0.04 0.41 -0.51 4.01 3.60 3kgpA1 GLY 140 HA3 -0.08 0.03 0.51 -0.51 4.01 3.96 3kgpA1 PHE 141 H 0.17 0.23 0.09 -0.55 8.34 8.27 3kgpA1 PHE 141 HA -0.12 0.19 0.70 -0.75 4.62 4.64 3kgpA1 PHE 141 HB2 -0.43 0.00 0.00 -0.04 3.15 2.68 3kgpA1 PHE 141 HB3 -0.23 0.05 0.09 -0.04 3.06 2.93 3kgpA1 PHE 141 HD2 -0.03 0.10 -0.24 -0.04 7.28 7.06 3kgpA1 PHE 141 HE2 0.17 0.03 -0.33 -0.04 7.38 7.21 3kgpA1 PHE 141 HZ 0.06 -0.11 -0.71 -0.04 7.32 6.52 3kgpA1 GLY 142 H -0.06 -0.08 -0.44 -0.55 8.43 7.30 3kgpA1 GLY 142 HA2 -0.45 0.04 0.25 -0.51 4.01 3.34 3kgpA1 GLY 142 HA3 -0.16 -0.08 -0.10 -0.51 4.01 3.16 3kgpA1 LYS 143 H -0.38 0.42 0.04 -0.55 8.42 7.94 3kgpA1 LYS 143 HA -0.16 0.08 0.38 -0.75 4.32 3.87 3kgpA1 LYS 143 HB2 -0.10 -0.18 -0.07 -0.04 1.87 1.48 3kgpA1 LYS 143 HB3 -0.04 -0.08 -0.09 -0.04 1.79 1.54 3kgpA1 LYS 143 HG2 0.01 0.15 -0.13 -0.04 1.46 1.46 3kgpA1 LYS 143 HG3 -0.27 0.08 0.01 -0.04 1.46 1.24 3kgpA1 LYS 143 HD2 0.01 -0.22 0.01 -0.04 1.69 1.45 3kgpA1 LYS 143 HD3 0.04 0.11 -0.02 -0.04 1.68 1.77 3kgpA1 LYS 143 HE2 0.14 0.13 -0.15 -0.04 2.99 3.08 3kgpA1 LYS 143 HE3 0.20 -0.10 -0.06 -0.04 2.99 2.99 3kgpA1 GLU 144 H -0.02 0.07 0.14 -0.55 8.60 8.24 3kgpA1 GLU 144 HA -0.07 0.63 0.61 -0.75 4.29 4.71 3kgpA1 GLU 144 HB2 0.02 -0.12 0.07 -0.04 2.09 2.02 3kgpA1 GLU 144 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.95 3kgpA1 GLU 144 HG2 -0.11 0.29 -0.02 -0.04 2.34 2.47 3kgpA1 GLU 144 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 3kgpA1 GLN 145 H -0.00 0.17 -0.07 -0.55 8.47 8.03 3kgpA1 GLN 145 HA 0.00 0.17 0.59 -0.75 4.36 4.36 3kgpA1 GLN 145 HB2 0.03 -0.05 -0.01 -0.04 2.15 2.08 3kgpA1 GLN 145 HB3 0.02 -0.09 -0.01 -0.04 2.02 1.90 3kgpA1 GLN 145 HG2 0.01 0.13 0.09 -0.04 2.40 2.59 3kgpA1 GLN 145 HG3 0.02 0.01 -0.41 -0.04 2.39 1.96 3kgpA1 GLN 145 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 3kgpA1 GLN 145 HE22 0.01 0.06 0.02 -0.04 7.69 7.74 3kgpA1 SER 146 H 0.01 0.23 0.06 -0.55 8.46 8.21 3kgpA1 SER 146 HA 0.01 0.07 0.33 -0.75 4.49 4.15 3kgpA1 SER 146 HB2 0.02 -0.00 0.09 -0.04 3.95 4.00 3kgpA1 SER 146 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 3kgpA1 THR 147 H 0.03 -0.00 -0.33 -0.55 8.28 7.42 3kgpA1 THR 147 HA 0.05 0.20 0.65 -0.75 4.39 4.55 3kgpA1 THR 147 HB 0.04 0.01 0.10 -0.04 4.32 4.43 3kgpA1 THR 147 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 3kgpA1 ASP 148 H 0.05 0.51 -0.33 -0.55 8.40 8.08 3kgpA1 ASP 148 HA 0.10 -0.05 0.47 -0.75 4.63 4.39 3kgpA1 ASP 148 HB2 0.05 0.17 0.17 -0.04 2.71 3.05 3kgpA1 ASP 148 HB3 0.09 0.14 0.02 -0.04 2.70 2.92 3kgpA1 TYR 149 H 0.21 -0.04 0.22 -0.55 8.29 8.12 3kgpA1 TYR 149 HA 0.07 0.20 0.74 -0.75 4.56 4.81 3kgpA1 TYR 149 HB2 0.04 0.03 0.09 -0.04 3.06 3.17 3kgpA1 TYR 149 HB3 0.04 -0.08 0.12 -0.04 2.98 3.02 3kgpA1 TYR 149 HD2 0.03 0.01 -0.01 -0.04 7.15 7.14 3kgpA1 TYR 149 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81 3kgpA1 LEU 150 H 0.16 -0.13 0.12 -0.55 8.37 7.98 3kgpA1 LEU 150 HA -0.02 0.18 0.63 -0.75 4.35 4.39 3kgpA1 LEU 150 HB2 0.11 -0.08 0.02 -0.04 1.64 1.65 3kgpA1 LEU 150 HB3 0.08 0.15 0.06 -0.04 1.64 1.90 3kgpA1 LEU 150 HG 0.19 -0.10 -0.01 -0.04 1.64 1.68 3kgpA1 LEU 150 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 3kgpA1 LEU 150 HD23 0.04 0.03 -0.00 -0.04 0.89 0.91 3kgpA1 TYR 151 H 0.15 0.13 0.15 -0.55 8.29 8.16 3kgpA1 TYR 151 HA 0.02 0.17 0.64 -0.75 4.56 4.64 3kgpA1 TYR 151 HB2 -0.04 -0.15 0.08 -0.04 3.06 2.90 3kgpA1 TYR 151 HB3 -0.01 0.31 0.04 -0.04 2.98 3.28 3kgpA1 TYR 151 HD2 -0.01 -0.05 -0.41 -0.04 7.15 6.64 3kgpA1 TYR 151 HE2 0.14 -0.01 -0.11 -0.04 6.85 6.83 3kgpA1 PRO 152 HA 0.15 -0.08 0.47 -0.51 4.44 4.47 3kgpA1 PRO 152 HB2 0.28 0.10 0.04 -0.04 2.28 2.66 3kgpA1 PRO 152 HB3 0.17 -0.05 0.07 -0.04 2.02 2.17 3kgpA1 PRO 152 HG2 0.14 -0.03 -0.03 -0.04 2.03 2.07 3kgpA1 PRO 152 HG3 -0.02 0.16 -0.07 -0.04 2.03 2.06 3kgpA1 PRO 152 HD2 -0.01 0.40 -0.09 -0.04 3.68 3.93 3kgpA1 PRO 152 HD3 0.02 -0.07 0.04 -0.04 3.65 3.60 3kgpA1 GLU 153 H 0.13 0.05 0.21 -0.55 8.60 8.44 3kgpA1 GLU 153 HA 0.03 0.09 0.66 -0.75 4.29 4.32 3kgpA1 GLU 153 HB2 0.04 0.04 0.15 -0.04 2.09 2.27 3kgpA1 GLU 153 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 3kgpA1 GLU 153 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 3kgpA1 GLU 153 HG3 -0.00 -0.17 0.10 -0.04 2.34 2.22 3kgpA1 GLN 154 H 0.24 0.02 0.05 -0.55 8.47 8.23 3kgpA1 GLN 154 HA 0.22 0.17 0.90 -0.75 4.36 4.90 3kgpA1 GLN 154 HB2 -0.01 -0.12 0.07 -0.04 2.15 2.05 3kgpA1 GLN 154 HB3 0.33 0.01 0.09 -0.04 2.02 2.41 3kgpA1 GLN 154 HG2 -0.00 -0.10 0.04 -0.04 2.40 2.30 3kgpA1 GLN 154 HG3 0.25 0.29 0.12 -0.04 2.39 3.01 3kgpA1 GLN 154 HE21 0.05 -0.21 0.06 -0.04 6.97 6.82 3kgpA1 GLN 154 HE22 0.06 0.52 0.26 -0.04 7.69 8.50 3kgpA1 LEU 155 H 0.12 0.40 0.32 -0.55 8.37 8.66 3kgpA1 LEU 155 HA -0.72 0.12 0.38 -0.75 4.35 3.37 3kgpA1 LEU 155 HB2 -0.54 0.04 0.04 -0.04 1.64 1.14 3kgpA1 LEU 155 HB3 -0.21 -0.03 0.02 -0.04 1.64 1.37 3kgpA1 LEU 155 HG -0.52 0.06 -0.19 -0.04 1.64 0.95 3kgpA1 LEU 155 HD13 -1.37 0.05 -0.14 -0.04 0.93 -0.57 3kgpA1 LEU 155 HD23 -0.41 -0.02 -0.22 -0.04 0.89 0.20 3kgpA1 LYS 156 H -0.46 0.49 0.35 -0.55 8.42 8.25 3kgpA1 LYS 156 HA -0.29 0.09 1.06 -0.75 4.32 4.43 3kgpA1 LYS 156 HB2 -0.31 0.05 0.01 -0.04 1.87 1.59 3kgpA1 LYS 156 HB3 -0.39 0.08 0.06 -0.04 1.79 1.50 3kgpA1 LYS 156 HG2 -1.20 -0.11 -0.19 -0.04 1.46 -0.08 3kgpA1 LYS 156 HG3 -0.32 0.11 -0.26 -0.04 1.46 0.94 3kgpA1 LYS 156 HD2 -0.52 -0.18 -0.08 -0.04 1.69 0.86 3kgpA1 LYS 156 HD3 -0.29 0.18 -0.10 -0.04 1.68 1.44 3kgpA1 LYS 156 HE2 -0.40 0.04 -0.15 -0.04 2.99 2.44 3kgpA1 LYS 156 HE3 -0.85 -0.20 -0.24 -0.04 2.99 1.66 3kgpA1 MET 157 H -0.21 0.65 0.34 -0.55 8.47 8.70 3kgpA1 MET 157 HA -0.16 0.37 0.86 -0.75 4.52 4.84 3kgpA1 MET 157 HB2 -0.10 0.02 0.09 -0.04 2.15 2.11 3kgpA1 MET 157 HB3 -0.18 -0.02 -0.19 -0.04 2.03 1.60 3kgpA1 MET 157 HG2 -0.12 -0.00 -0.19 -0.04 2.63 2.28 3kgpA1 MET 157 HG3 -0.08 -0.05 -0.23 -0.04 2.56 2.15 3kgpA1 MET 157 HE3 -0.03 -0.01 -0.09 -0.04 2.10 1.94 3kgpA1 THR 158 H -0.08 0.40 0.34 -0.55 8.28 8.39 3kgpA1 THR 158 HA -0.07 0.08 0.65 -0.75 4.39 4.29 3kgpA1 THR 158 HB -0.09 0.15 -0.29 -0.04 4.32 4.05 3kgpA1 THR 158 HG23 -0.05 0.01 -0.37 -0.04 1.22 0.78 3kgpA1 VAL 159 H -0.05 0.14 0.17 -0.55 8.24 7.95 3kgpA1 VAL 159 HA -0.05 0.39 1.08 -0.75 4.13 4.80 3kgpA1 VAL 159 HB -0.05 -0.07 0.08 -0.04 2.12 2.04 3kgpA1 VAL 159 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 3kgpA1 VAL 159 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.74 3kgpA1 VAL 160 H -0.07 0.66 0.27 -0.55 8.24 8.55 3kgpA1 VAL 160 HA -0.09 0.09 0.52 -0.75 4.13 3.90 3kgpA1 VAL 160 HB -0.07 -0.07 -0.30 -0.04 2.12 1.64 3kgpA1 VAL 160 HG13 -0.03 -0.01 -0.46 -0.04 0.97 0.43 3kgpA1 VAL 160 HG23 -0.12 0.01 -0.32 -0.04 0.95 0.48 3kgpA1 LYS 161 H -0.12 0.58 0.22 -0.55 8.42 8.55 3kgpA1 LYS 161 HA -0.06 0.41 1.00 -0.75 4.32 4.91 3kgpA1 LYS 161 HB2 -0.10 0.03 0.16 -0.04 1.87 1.92 3kgpA1 LYS 161 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 3kgpA1 LYS 161 HG2 -0.05 0.07 -0.24 -0.04 1.46 1.20 3kgpA1 LYS 161 HG3 -0.08 -0.11 -0.05 -0.04 1.46 1.18 3kgpA1 LYS 161 HD2 -0.07 -0.07 0.05 -0.04 1.69 1.55 3kgpA1 LYS 161 HD3 -0.03 0.06 0.04 -0.04 1.68 1.71 3kgpA1 LYS 161 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.95 3kgpA1 LYS 161 HE3 -0.05 -0.07 0.00 -0.04 2.99 2.83 3kgpA1 LEU 162 H -0.04 0.46 0.24 -0.55 8.37 8.49 3kgpA1 LEU 162 HA -0.04 0.22 0.55 -0.75 4.35 4.33 3kgpA1 LEU 162 HB2 0.01 -0.08 0.20 -0.04 1.64 1.73 3kgpA1 LEU 162 HB3 0.05 -0.02 -0.08 -0.04 1.64 1.55 3kgpA1 LEU 162 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 3kgpA1 LEU 162 HD13 -0.10 0.02 -0.12 -0.04 0.93 0.69 3kgpA1 LEU 162 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.72 3kgpA1 ILE 163 H 0.01 0.78 0.33 -0.55 8.25 8.83 3kgpA1 ILE 163 HA 0.00 0.08 0.89 -0.75 4.18 4.40 3kgpA1 ILE 163 HB 0.04 -0.02 -0.07 -0.04 1.89 1.80 3kgpA1 ILE 163 HG12 -0.02 0.00 -0.13 -0.04 1.49 1.30 3kgpA1 ILE 163 HG13 -0.03 0.16 -0.29 -0.04 1.21 1.01 3kgpA1 ILE 163 HG23 -0.00 0.04 -0.16 -0.04 0.93 0.76 3kgpA1 ILE 163 HD13 0.09 -0.01 -0.20 -0.04 0.88 0.72 3kgpA1 SER 164 H -0.16 0.12 0.13 -0.55 8.46 8.00 3kgpA1 SER 164 HA 0.06 0.13 0.43 -0.75 4.49 4.35 3kgpA1 SER 164 HB2 -0.13 -0.01 0.15 -0.04 3.95 3.92 3kgpA1 SER 164 HB3 -0.62 0.10 0.17 -0.04 3.93 3.53 3kgpA1 HIS 165 H 0.13 0.19 0.21 -0.55 8.41 8.39 3kgpA1 HIS 165 HA -0.00 0.17 0.37 -0.75 4.63 4.41 3kgpA1 HIS 165 HB2 0.01 0.09 0.14 -0.04 3.26 3.47 3kgpA1 HIS 165 HB3 0.01 -0.06 0.11 -0.04 3.20 3.21 3kgpA1 HIS 165 HD2 0.00 -0.05 -0.45 -0.04 6.97 6.42 3kgpA1 HIS 165 HE1 0.04 -0.13 -0.20 -0.04 7.75 7.41 3kgpA1 ARG 166 H 0.04 0.03 -0.15 -0.55 8.46 7.83 3kgpA1 ARG 166 HA 0.07 0.15 0.34 -0.75 4.34 4.15 3kgpA1 ARG 166 HB2 -0.00 0.02 0.08 -0.04 1.90 1.96 3kgpA1 ARG 166 HB3 -0.08 -0.08 0.06 -0.04 1.80 1.66 3kgpA1 ARG 166 HG2 -0.07 0.02 -0.22 -0.04 1.67 1.36 3kgpA1 ARG 166 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 3kgpA1 ARG 166 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 3kgpA1 ARG 166 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 3kgpA1 GLU 167 H -0.16 -0.00 -0.31 -0.55 8.60 7.58 3kgpA1 GLU 167 HA -0.30 0.08 0.43 -0.75 4.29 3.74 3kgpA1 GLU 167 HB2 -0.26 -0.05 0.07 -0.04 2.09 1.80 3kgpA1 GLU 167 HB3 -0.22 0.03 0.06 -0.04 1.99 1.81 3kgpA1 GLU 167 HG2 -0.46 0.05 -0.22 -0.04 2.34 1.67 3kgpA1 GLU 167 HG3 -0.62 0.01 0.02 -0.04 2.34 1.71 3kgpA1 CYS 168 H -0.14 0.50 -0.19 -0.55 8.50 8.13 3kgpA1 CYS 168 HA 0.02 0.05 0.43 -0.75 4.58 4.33 3kgpA1 CYS 168 HB2 -0.01 0.02 -0.03 -0.04 2.97 2.91 3kgpA1 CYS 168 HB3 -0.10 0.08 -0.09 -0.04 2.97 2.82 3kgpA1 GLN 169 H -0.12 0.32 -0.42 -0.55 8.47 7.70 3kgpA1 GLN 169 HA -0.04 0.30 0.41 -0.75 4.36 4.28 3kgpA1 GLN 169 HB2 0.07 0.14 0.10 -0.04 2.15 2.43 3kgpA1 GLN 169 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3kgpA1 GLN 169 HG2 0.05 -0.09 -0.12 -0.04 2.40 2.20 3kgpA1 GLN 169 HG3 0.11 0.12 0.04 -0.04 2.39 2.62 3kgpA1 GLN 169 HE21 0.06 -0.07 -0.04 -0.04 6.97 6.88 3kgpA1 GLN 169 HE22 0.05 -0.01 -0.07 -0.04 7.69 7.63 3kgpA1 GLN 170 H -0.21 0.21 -0.41 -0.55 8.47 7.51 3kgpA1 GLN 170 HA -0.07 0.03 0.33 -0.75 4.36 3.89 3kgpA1 GLN 170 HB2 -0.63 0.14 0.04 -0.04 2.15 1.65 3kgpA1 GLN 170 HB3 -0.78 -0.14 0.05 -0.04 2.02 1.11 3kgpA1 GLN 170 HG2 -0.05 -0.05 0.07 -0.04 2.40 2.32 3kgpA1 GLN 170 HG3 -0.23 0.17 0.14 -0.04 2.39 2.43 3kgpA1 GLN 170 HE21 -0.31 -0.08 0.02 -0.04 6.97 6.56 3kgpA1 GLN 170 HE22 -0.90 0.46 0.16 -0.04 7.69 7.36 3kgpA1 PRO 170 HA 0.05 0.11 0.50 -0.51 4.44 4.60 3kgpA1 PRO 170 HB2 0.17 -0.02 0.10 -0.04 2.28 2.49 3kgpA1 PRO 170 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 3kgpA1 PRO 170 HG2 0.08 0.02 0.09 -0.04 2.03 2.19 3kgpA1 PRO 170 HG3 0.06 0.08 0.08 -0.04 2.03 2.20 3kgpA1 PRO 170 HD2 0.18 0.05 0.23 -0.04 3.68 4.10 3kgpA1 PRO 170 HD3 0.04 0.16 0.20 -0.04 3.65 4.00 3kgpA1 HIS 170 H 0.40 0.07 -0.04 -0.55 8.41 8.31 3kgpA1 HIS 170 HA -0.00 0.09 0.39 -0.75 4.63 4.35 3kgpA1 HIS 170 HB2 0.02 0.04 0.09 -0.04 3.26 3.36 3kgpA1 HIS 170 HB3 0.01 -0.03 0.09 -0.04 3.20 3.23 3kgpA1 HIS 170 HD2 0.20 0.01 -0.06 -0.04 6.97 7.07 3kgpA1 HIS 170 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.74 3kgpA1 TYR 171 H -0.06 -0.03 -1.22 -0.55 8.29 6.42 3kgpA1 TYR 171 HA -0.34 0.47 0.89 -0.75 4.56 4.83 3kgpA1 TYR 171 HB2 -0.27 0.02 0.02 -0.04 3.06 2.80 3kgpA1 TYR 171 HB3 -0.22 -0.11 0.27 -0.04 2.98 2.88 3kgpA1 TYR 171 HD2 -0.23 -0.11 -0.21 -0.04 7.15 6.56 3kgpA1 TYR 171 HE2 0.13 -0.08 -0.10 -0.04 6.85 6.76 3kgpA1 TYR 172 H 0.14 0.41 0.17 -0.55 8.29 8.46 3kgpA1 TYR 172 HA 0.10 0.21 0.95 -0.75 4.56 5.07 3kgpA1 TYR 172 HB2 0.11 0.09 0.02 -0.04 3.06 3.23 3kgpA1 TYR 172 HB3 0.29 -0.15 0.06 -0.04 2.98 3.14 3kgpA1 TYR 172 HD2 0.06 -0.00 -0.04 -0.04 7.15 7.13 3kgpA1 TYR 172 HE2 -0.05 0.05 -0.09 -0.04 6.85 6.72 3kgpA1 GLY 173 H 0.08 0.67 -0.05 -0.55 8.43 8.58 3kgpA1 GLY 173 HA2 0.05 0.19 0.13 -0.51 4.01 3.86 3kgpA1 GLY 173 HA3 0.08 -0.17 0.37 -0.51 4.01 3.79 3kgpA1 SER 174 H 0.07 0.05 0.25 -0.55 8.46 8.28 3kgpA1 SER 174 HA 0.08 0.23 0.78 -0.75 4.49 4.82 3kgpA1 SER 174 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 3kgpA1 SER 174 HB3 0.06 -0.01 0.06 -0.04 3.93 4.00 3kgpA1 GLU 175 H 0.09 0.31 0.10 -0.55 8.60 8.55 3kgpA1 GLU 175 HA -0.02 0.01 0.28 -0.75 4.29 3.81 3kgpA1 GLU 175 HB2 0.18 0.13 0.07 -0.04 2.09 2.44 3kgpA1 GLU 175 HB3 -0.31 -0.05 -0.02 -0.04 1.99 1.56 3kgpA1 GLU 175 HG2 -0.10 0.01 0.05 -0.04 2.34 2.26 3kgpA1 GLU 175 HG3 0.03 -0.04 0.12 -0.04 2.34 2.41 3kgpA1 VAL 176 H 0.14 0.19 -0.73 -0.55 8.24 7.28 3kgpA1 VAL 176 HA 0.18 0.02 0.54 -0.75 4.13 4.10 3kgpA1 VAL 176 HB -0.08 -0.04 -0.20 -0.04 2.12 1.77 3kgpA1 VAL 176 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 3kgpA1 VAL 176 HG23 -0.06 0.00 -0.31 -0.04 0.95 0.54 3kgpA1 THR 177 H 0.06 0.10 0.13 -0.55 8.28 8.02 3kgpA1 THR 177 HA 0.23 0.26 0.82 -0.75 4.39 4.95 3kgpA1 THR 177 HB 0.13 -0.09 0.13 -0.04 4.32 4.45 3kgpA1 THR 177 HG23 0.15 0.08 -0.11 -0.04 1.22 1.31 3kgpA1 THR 178 H 0.16 0.19 0.16 -0.55 8.28 8.24 3kgpA1 THR 178 HA 0.27 0.14 0.42 -0.75 4.39 4.46 3kgpA1 THR 178 HB 0.02 0.02 0.15 -0.04 4.32 4.47 3kgpA1 THR 178 HG23 -0.17 0.01 0.09 -0.04 1.22 1.10 3kgpA1 LYS 179 H 0.05 0.01 -0.47 -0.55 8.42 7.46 3kgpA1 LYS 179 HA -0.26 0.13 0.61 -0.75 4.32 4.04 3kgpA1 LYS 179 HB2 0.09 -0.02 0.04 -0.04 1.87 1.94 3kgpA1 LYS 179 HB3 0.27 -0.05 0.13 -0.04 1.79 2.10 3kgpA1 LYS 179 HG2 -0.15 0.06 0.07 -0.04 1.46 1.40 3kgpA1 LYS 179 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 3kgpA1 LYS 179 HD2 0.06 -0.00 0.02 -0.04 1.69 1.73 3kgpA1 LYS 179 HD3 0.12 -0.05 0.03 -0.04 1.68 1.74 3kgpA1 LYS 179 HE2 -0.47 0.10 0.05 -0.04 2.99 2.63 3kgpA1 LYS 179 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 3kgpA1 MET 180 H 0.02 0.55 -0.37 -0.55 8.47 8.13 3kgpA1 MET 180 HA 0.02 0.18 1.06 -0.75 4.52 5.03 3kgpA1 MET 180 HB2 0.03 0.13 0.10 -0.04 2.15 2.37 3kgpA1 MET 180 HB3 0.00 -0.01 -0.02 -0.04 2.03 1.96 3kgpA1 MET 180 HG2 0.11 0.02 -0.10 -0.04 2.63 2.62 3kgpA1 MET 180 HG3 0.05 -0.17 -0.23 -0.04 2.56 2.18 3kgpA1 MET 180 HE3 -0.36 0.01 -0.05 -0.04 2.10 1.65 3kgpA1 LEU 181 H 0.02 0.59 0.32 -0.55 8.37 8.75 3kgpA1 LEU 181 HA 0.01 0.16 0.89 -0.75 4.35 4.65 3kgpA1 LEU 181 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.59 3kgpA1 LEU 181 HB3 -0.02 0.03 -0.13 -0.04 1.64 1.49 3kgpA1 LEU 181 HG -0.03 -0.03 -0.25 -0.04 1.64 1.29 3kgpA1 LEU 181 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 3kgpA1 LEU 181 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 3kgpA1 CYS 182 H 0.01 0.24 0.17 -0.55 8.50 8.38 3kgpA1 CYS 182 HA 0.06 0.40 1.00 -0.75 4.58 5.28 3kgpA1 CYS 182 HB2 0.05 -0.04 0.02 -0.04 2.97 2.96 3kgpA1 CYS 182 HB3 0.10 0.02 -0.03 -0.04 2.97 3.03 3kgpA1 ALA 183 H 0.13 0.58 0.27 -0.55 8.40 8.84 3kgpA1 ALA 183 HA -0.04 0.31 0.61 -0.75 4.34 4.47 3kgpA1 ALA 183 HB3 -0.15 -0.01 -0.33 -0.04 1.41 0.88 3kgpA1 ALA 184 H -0.11 0.61 0.25 -0.55 8.40 8.59 3kgpA1 ALA 184 HA -0.08 0.12 0.60 -0.75 4.34 4.23 3kgpA1 ALA 184 HB3 -0.31 0.02 -0.06 -0.04 1.41 1.02 3kgpA1 ASP 185 H -0.26 0.24 0.24 -0.55 8.40 8.08 3kgpA1 ASP 185 HA -0.21 0.20 0.78 -0.75 4.63 4.65 3kgpA1 ASP 185 HB2 -0.11 0.27 0.20 -0.04 2.71 3.04 3kgpA1 ASP 185 HB3 -0.15 -0.15 0.22 -0.04 2.70 2.59 3kgpA1 PRO 185 HA -0.34 0.11 0.40 -0.51 4.44 4.10 3kgpA1 PRO 185 HB2 -0.10 0.00 0.06 -0.04 2.28 2.20 3kgpA1 PRO 185 HB3 -0.10 0.06 0.11 -0.04 2.02 2.05 3kgpA1 PRO 185 HG2 -0.09 0.06 0.10 -0.04 2.03 2.06 3kgpA1 PRO 185 HG3 -0.13 0.08 0.11 -0.04 2.03 2.06 3kgpA1 PRO 185 HD2 -0.14 0.08 0.25 -0.04 3.68 3.83 3kgpA1 PRO 185 HD3 -0.17 0.21 0.33 -0.04 3.65 3.98 3kgpA1 GLN 185 H -0.17 -0.00 -0.33 -0.55 8.47 7.42 3kgpA1 GLN 185 HA 0.08 0.25 0.77 -0.75 4.36 4.70 3kgpA1 GLN 185 HB2 -0.02 -0.08 0.03 -0.04 2.15 2.04 3kgpA1 GLN 185 HB3 0.05 0.07 0.12 -0.04 2.02 2.21 3kgpA1 GLN 185 HG2 -0.01 -0.01 -0.23 -0.04 2.40 2.11 3kgpA1 GLN 185 HG3 -0.01 -0.00 -0.02 -0.04 2.39 2.31 3kgpA1 GLN 185 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 3kgpA1 GLN 185 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 3kgpA1 TRP 186 H -0.46 0.44 -0.36 -0.55 7.97 7.04 3kgpA1 TRP 186 HA -0.03 -0.04 0.29 -0.75 4.62 4.08 3kgpA1 TRP 186 HB2 -0.04 0.18 -0.14 -0.04 3.23 3.19 3kgpA1 TRP 186 HB3 -0.05 -0.01 -0.29 -0.04 3.23 2.84 3kgpA1 TRP 186 HD1 -0.03 0.06 -0.38 -0.04 7.22 6.82 3kgpA1 TRP 186 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 3kgpA1 TRP 186 HE3 -0.09 0.06 -0.18 -0.04 7.59 7.35 3kgpA1 TRP 186 HZ2 -0.05 0.07 -0.00 -0.04 7.44 7.41 3kgpA1 TRP 186 HZ3 -0.19 0.05 -0.28 -0.04 7.13 6.66 3kgpA1 TRP 186 HH2 -0.40 0.08 -0.09 -0.04 7.19 6.74 3kgpA1 LYS 187 H 0.02 -0.13 -0.48 -0.55 8.42 7.27 3kgpA1 LYS 187 HA 0.06 0.25 0.56 -0.75 4.32 4.43 3kgpA1 LYS 187 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 3kgpA1 LYS 187 HB3 0.04 0.04 -0.02 -0.04 1.79 1.80 3kgpA1 LYS 187 HG2 -0.02 -0.16 -0.03 -0.04 1.46 1.21 3kgpA1 LYS 187 HG3 -0.01 0.04 -0.25 -0.04 1.46 1.21 3kgpA1 LYS 187 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 3kgpA1 LYS 187 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 3kgpA1 LYS 187 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3kgpA1 LYS 187 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 3kgpA1 THR 188 H -0.00 -0.01 -0.12 -0.55 8.28 7.60 3kgpA1 THR 188 HA -0.01 0.35 0.66 -0.75 4.39 4.64 3kgpA1 THR 188 HB -0.03 -0.08 -0.05 -0.04 4.32 4.12 3kgpA1 THR 188 HG23 -0.05 -0.06 0.01 -0.04 1.22 1.08 3kgpA1 ASP 189 H -0.02 0.61 0.19 -0.55 8.40 8.64 3kgpA1 ASP 189 HA 0.02 0.01 0.42 -0.75 4.63 4.33 3kgpA1 ASP 189 HB2 0.06 0.10 -0.48 -0.04 2.71 2.35 3kgpA1 ASP 189 HB3 0.03 0.02 -0.20 -0.04 2.70 2.51 3kgpA1 SER 190 H 0.04 0.08 0.08 -0.55 8.46 8.12 3kgpA1 SER 190 HA -0.01 0.18 0.49 -0.75 4.49 4.40 3kgpA1 SER 190 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 3kgpA1 SER 190 HB3 0.09 0.01 -0.05 -0.04 3.93 3.93 3kgpA1 CYS 191 H -0.04 0.24 0.03 -0.55 8.50 8.18 3kgpA1 CYS 191 HA -0.03 0.17 0.46 -0.75 4.58 4.43 3kgpA1 CYS 191 HB2 -0.03 0.04 -0.52 -0.04 2.97 2.41 3kgpA1 CYS 191 HB3 -0.07 0.22 -0.23 -0.04 2.97 2.85 3kgpA1 GLN 192 H -0.03 0.17 0.03 -0.55 8.47 8.10 3kgpA1 GLN 192 HA 0.03 -0.02 0.40 -0.75 4.36 4.01 3kgpA1 GLN 192 HB2 0.02 0.00 0.13 -0.04 2.15 2.27 3kgpA1 GLN 192 HB3 -0.00 0.06 0.12 -0.04 2.02 2.15 3kgpA1 GLN 192 HG2 0.13 0.03 -0.07 -0.04 2.40 2.45 3kgpA1 GLN 192 HG3 0.08 -0.02 0.04 -0.04 2.39 2.44 3kgpA1 GLN 192 HE21 0.13 0.03 -0.02 -0.04 6.97 7.08 3kgpA1 GLN 192 HE22 0.24 0.01 -0.07 -0.04 7.69 7.83 3kgpA1 GLY 193 H 0.08 0.06 0.26 -0.55 8.43 8.28 3kgpA1 GLY 193 HA2 0.25 0.15 0.34 -0.51 4.01 4.23 3kgpA1 GLY 193 HA3 -0.16 0.24 0.80 -0.51 4.01 4.37 3kgpA1 ASP 194 H 0.03 0.44 0.12 -0.55 8.40 8.43 3kgpA1 ASP 194 HA 0.15 0.13 0.88 -0.75 4.63 5.04 3kgpA1 ASP 194 HB2 0.01 0.04 0.07 -0.04 2.71 2.78 3kgpA1 ASP 194 HB3 0.05 0.01 0.06 -0.04 2.70 2.77 3kgpA1 SER 195 H 0.09 -0.02 -0.03 -0.55 8.46 7.95 3kgpA1 SER 195 HA 0.05 0.04 0.32 -0.75 4.49 4.14 3kgpA1 SER 195 HB2 0.02 0.04 0.04 -0.04 3.95 4.00 3kgpA1 SER 195 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 3kgpA1 GLY 196 H 0.02 0.63 0.28 -0.55 8.43 8.81 3kgpA1 GLY 196 HA2 0.01 -0.14 0.41 -0.51 4.01 3.78 3kgpA1 GLY 196 HA3 -0.02 0.23 0.75 -0.51 4.01 4.47 3kgpA1 GLY 197 H 0.13 0.19 -0.43 -0.55 8.43 7.77 3kgpA1 GLY 197 HA2 0.32 0.06 0.38 -0.51 4.01 4.26 3kgpA1 GLY 197 HA3 0.27 0.23 0.41 -0.51 4.01 4.41 3kgpA1 PRO 198 HA 0.15 0.28 0.83 -0.51 4.44 5.19 3kgpA1 PRO 198 HB2 0.23 -0.03 -0.10 -0.04 2.28 2.33 3kgpA1 PRO 198 HB3 0.25 0.05 0.01 -0.04 2.02 2.29 3kgpA1 PRO 198 HG2 0.34 -0.08 0.14 -0.04 2.03 2.39 3kgpA1 PRO 198 HG3 0.60 0.03 0.05 -0.04 2.03 2.68 3kgpA1 PRO 198 HD2 0.47 0.17 0.32 -0.04 3.68 4.59 3kgpA1 PRO 198 HD3 0.44 0.27 0.16 -0.04 3.65 4.49 3kgpA1 LEU 199 H 0.06 0.75 0.31 -0.55 8.37 8.94 3kgpA1 LEU 199 HA -0.06 0.27 0.80 -0.75 4.35 4.60 3kgpA1 LEU 199 HB2 -0.26 -0.01 -0.21 -0.04 1.64 1.13 3kgpA1 LEU 199 HB3 -0.09 -0.19 0.22 -0.04 1.64 1.54 3kgpA1 LEU 199 HG -0.19 -0.04 -0.28 -0.04 1.64 1.09 3kgpA1 LEU 199 HD13 -0.56 0.04 -0.23 -0.04 0.93 0.13 3kgpA1 LEU 199 HD23 -0.40 -0.00 -0.29 -0.04 0.89 0.15 3kgpA1 VAL 200 H 0.03 0.61 0.17 -0.55 8.24 8.51 3kgpA1 VAL 200 HA -0.04 0.28 1.18 -0.75 4.13 4.79 3kgpA1 VAL 200 HB 0.16 0.00 0.08 -0.04 2.12 2.33 3kgpA1 VAL 200 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 3kgpA1 VAL 200 HG23 0.09 -0.00 -0.21 -0.04 0.95 0.79 3kgpA1 CYS 201 H -0.05 0.49 0.41 -0.55 8.50 8.80 3kgpA1 CYS 201 HA -0.03 0.20 0.99 -0.75 4.58 5.00 3kgpA1 CYS 201 HB2 -0.04 0.00 -0.02 -0.04 2.97 2.88 3kgpA1 CYS 201 HB3 -0.04 0.02 0.01 -0.04 2.97 2.92 3kgpA1 SER 202 H -0.02 0.23 0.15 -0.55 8.46 8.28 3kgpA1 SER 202 HA -0.02 0.24 0.63 -0.75 4.49 4.59 3kgpA1 SER 202 HB2 0.00 0.05 -0.02 -0.04 3.95 3.94 3kgpA1 SER 202 HB3 -0.01 0.00 0.16 -0.04 3.93 4.03 3kgpA1 LEU 203 H -0.03 0.87 0.20 -0.55 8.37 8.87 3kgpA1 LEU 203 HA -0.02 0.11 0.95 -0.75 4.35 4.64 3kgpA1 LEU 203 HB2 -0.02 0.10 0.09 -0.04 1.64 1.77 3kgpA1 LEU 203 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 3kgpA1 LEU 203 HG -0.02 -0.04 -0.23 -0.04 1.64 1.32 3kgpA1 LEU 203 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 3kgpA1 LEU 203 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 3kgpA1 GLN 204 H -0.01 0.18 0.08 -0.55 8.47 8.17 3kgpA1 GLN 204 HA -0.01 0.03 0.30 -0.75 4.36 3.93 3kgpA1 GLN 204 HB2 -0.01 0.26 0.22 -0.04 2.15 2.58 3kgpA1 GLN 204 HB3 -0.01 0.00 0.17 -0.04 2.02 2.15 3kgpA1 GLN 204 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.32 3kgpA1 GLN 204 HG3 -0.01 -0.15 -0.36 -0.04 2.39 1.82 3kgpA1 GLN 204 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 3kgpA1 GLN 204 HE22 -0.00 -0.02 -0.10 -0.04 7.69 7.53 3kgpA1 GLY 205 H -0.01 0.04 -0.25 -0.55 8.43 7.66 3kgpA1 GLY 205 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.68 3kgpA1 GLY 205 HA3 -0.00 0.13 0.44 -0.51 4.01 4.06 3kgpA1 ARG 206 H -0.01 0.11 -0.61 -0.55 8.46 7.39 3kgpA1 ARG 206 HA -0.01 0.16 0.90 -0.75 4.34 4.63 3kgpA1 ARG 206 HB2 -0.01 0.05 -0.20 -0.04 1.90 1.69 3kgpA1 ARG 206 HB3 -0.02 0.11 -0.00 -0.04 1.80 1.85 3kgpA1 ARG 206 HG2 -0.05 0.10 -0.26 -0.04 1.67 1.42 3kgpA1 ARG 206 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 3kgpA1 ARG 206 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3kgpA1 ARG 206 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.10 3kgpA1 MET 207 H -0.03 0.17 0.10 -0.55 8.47 8.16 3kgpA1 MET 207 HA -0.05 0.09 0.48 -0.75 4.52 4.28 3kgpA1 MET 207 HB2 -0.12 -0.00 0.15 -0.04 2.15 2.13 3kgpA1 MET 207 HB3 -0.15 0.04 -0.03 -0.04 2.03 1.84 3kgpA1 MET 207 HG2 0.04 -0.04 0.01 -0.04 2.63 2.60 3kgpA1 MET 207 HG3 0.15 0.05 -0.01 -0.04 2.56 2.71 3kgpA1 MET 207 HE3 0.20 0.01 -0.08 -0.04 2.10 2.19 3kgpA1 THR 208 H -0.10 0.65 0.46 -0.55 8.28 8.74 3kgpA1 THR 208 HA -0.16 0.31 0.98 -0.75 4.39 4.76 3kgpA1 THR 208 HB -0.06 -0.11 -0.01 -0.04 4.32 4.11 3kgpA1 THR 208 HG23 -0.05 0.02 -0.46 -0.04 1.22 0.69 3kgpA1 LEU 209 H -0.14 0.92 0.22 -0.55 8.37 8.83 3kgpA1 LEU 209 HA -0.11 0.05 0.55 -0.75 4.35 4.10 3kgpA1 LEU 209 HB2 -0.16 0.10 -0.03 -0.04 1.64 1.51 3kgpA1 LEU 209 HB3 -0.05 -0.06 0.18 -0.04 1.64 1.68 3kgpA1 LEU 209 HG -0.06 -0.00 -0.08 -0.04 1.64 1.46 3kgpA1 LEU 209 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 3kgpA1 LEU 209 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 3kgpA1 THR 210 H -0.05 0.45 0.40 -0.55 8.28 8.54 3kgpA1 THR 210 HA -0.01 0.00 0.52 -0.75 4.39 4.16 3kgpA1 THR 210 HB -0.06 0.11 0.08 -0.04 4.32 4.41 3kgpA1 THR 210 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.02 3kgpA1 GLY 211 H -0.02 0.46 0.23 -0.55 8.43 8.55 3kgpA1 GLY 211 HA2 0.04 0.35 0.79 -0.51 4.01 4.68 3kgpA1 GLY 211 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 3kgpA1 ILE 212 H 0.10 0.31 0.18 -0.55 8.25 8.29 3kgpA1 ILE 212 HA 0.13 0.45 0.89 -0.75 4.18 4.89 3kgpA1 ILE 212 HB 0.02 -0.09 0.12 -0.04 1.89 1.90 3kgpA1 ILE 212 HG12 0.07 0.15 -0.19 -0.04 1.49 1.48 3kgpA1 ILE 212 HG13 0.04 -0.10 -0.36 -0.04 1.21 0.75 3kgpA1 ILE 212 HG23 0.04 0.06 -0.28 -0.04 0.93 0.72 3kgpA1 ILE 212 HD13 0.02 0.00 -0.10 -0.04 0.88 0.75 3kgpA1 VAL 213 H 0.18 0.69 0.08 -0.55 8.24 8.64 3kgpA1 VAL 213 HA -0.34 0.05 0.36 -0.75 4.13 3.44 3kgpA1 VAL 213 HB 0.06 -0.18 0.12 -0.04 2.12 2.07 3kgpA1 VAL 213 HG13 -0.14 -0.01 -0.28 -0.04 0.97 0.49 3kgpA1 VAL 213 HG23 0.23 0.09 -0.12 -0.04 0.95 1.11 3kgpA1 SER 214 H -0.37 0.48 0.42 -0.55 8.46 8.45 3kgpA1 SER 214 HA 0.19 0.12 1.14 -0.75 4.49 5.19 3kgpA1 SER 214 HB2 0.07 0.02 0.03 -0.04 3.95 4.02 3kgpA1 SER 214 HB3 -0.04 0.03 0.03 -0.04 3.93 3.91 3kgpA1 TRP 215 H -0.49 0.42 0.32 -0.55 7.97 7.67 3kgpA1 TRP 215 HA -0.25 0.13 0.56 -0.75 4.62 4.30 3kgpA1 TRP 215 HB2 -0.44 0.01 0.20 -0.04 3.23 2.97 3kgpA1 TRP 215 HB3 -0.66 0.05 -0.08 -0.04 3.23 2.50 3kgpA1 TRP 215 HD1 -0.21 -0.07 -0.15 -0.04 7.22 6.75 3kgpA1 TRP 215 HE1 -0.24 0.08 -0.13 -0.04 10.20 9.88 3kgpA1 TRP 215 HE3 -0.39 -0.04 -0.13 -0.04 7.59 7.00 3kgpA1 TRP 215 HZ2 -0.28 0.04 -0.32 -0.04 7.44 6.84 3kgpA1 TRP 215 HZ3 -0.90 0.02 -0.08 -0.04 7.13 6.13 3kgpA1 TRP 215 HH2 -0.62 0.02 -0.15 -0.04 7.19 6.41 3kgpA1 GLY 216 H 0.19 0.29 0.21 -0.55 8.43 8.58 3kgpA1 GLY 216 HA2 -0.53 0.07 0.40 -0.51 4.01 3.44 3kgpA1 GLY 216 HA3 -0.17 0.14 0.43 -0.51 4.01 3.90 3kgpA1 ARG 217 H 0.35 0.24 0.08 -0.55 8.46 8.58 3kgpA1 ARG 217 HA 0.14 0.02 0.69 -0.75 4.34 4.44 3kgpA1 ARG 217 HB2 0.37 0.00 0.10 -0.04 1.90 2.33 3kgpA1 ARG 217 HB3 0.36 0.05 0.19 -0.04 1.80 2.36 3kgpA1 ARG 217 HG2 0.07 0.05 -0.02 -0.04 1.67 1.73 3kgpA1 ARG 217 HG3 0.04 -0.02 -0.22 -0.04 1.67 1.43 3kgpA1 ARG 217 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 3kgpA1 ARG 217 HD3 0.09 0.01 0.02 -0.04 3.22 3.29 3kgpA1 GLY 219 H 0.05 0.11 0.17 -0.55 8.43 8.21 3kgpA1 GLY 219 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 3kgpA1 GLY 219 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 3kgpA1 CYS 220 H 0.01 0.16 0.10 -0.55 8.50 8.22 3kgpA1 CYS 220 HA 0.02 0.22 0.81 -0.75 4.58 4.88 3kgpA1 CYS 220 HB2 0.01 -0.11 -0.02 -0.04 2.97 2.81 3kgpA1 CYS 220 HB3 0.00 0.10 -0.15 -0.04 2.97 2.88 3kgpA1 ALA 221 H 0.06 0.17 0.01 -0.55 8.40 8.09 3kgpA1 ALA 221 HA 0.16 -0.03 0.20 -0.75 4.34 3.92 3kgpA1 ALA 221 HB3 0.06 0.08 -0.15 -0.04 1.41 1.36 3kgpA1 LEU 222 H 0.03 0.22 -0.18 -0.55 8.37 7.88 3kgpA1 LEU 222 HA -0.09 0.14 0.84 -0.75 4.35 4.49 3kgpA1 LEU 222 HB2 -0.16 0.10 -0.07 -0.04 1.64 1.46 3kgpA1 LEU 222 HB3 -0.15 -0.04 0.03 -0.04 1.64 1.44 3kgpA1 LEU 222 HG -0.02 -0.07 -0.23 -0.04 1.64 1.28 3kgpA1 LEU 222 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 3kgpA1 LEU 222 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 3kgpA1 LYS 223 H -0.39 0.11 0.08 -0.55 8.42 7.67 3kgpA1 LYS 223 HA -2.63 -0.01 0.31 -0.75 4.32 1.23 3kgpA1 LYS 223 HB2 -0.56 0.03 0.09 -0.04 1.87 1.39 3kgpA1 LYS 223 HB3 -0.48 0.00 0.08 -0.04 1.79 1.35 3kgpA1 LYS 223 HG2 -0.51 0.05 -0.19 -0.04 1.46 0.77 3kgpA1 LYS 223 HG3 -0.89 -0.08 0.02 -0.04 1.46 0.48 3kgpA1 LYS 223 HD2 -0.15 0.01 -0.00 -0.04 1.69 1.50 3kgpA1 LYS 223 HD3 -0.20 -0.01 -0.01 -0.04 1.68 1.43 3kgpA1 LYS 223 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3kgpA1 LYS 223 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3kgpA1 ASP 223 H -3.44 0.06 0.11 -0.55 8.40 4.58 3kgpA1 ASP 223 HA -1.37 -0.08 0.30 -0.75 4.63 2.73 3kgpA1 ASP 223 HB2 -0.56 0.17 -0.09 -0.04 2.71 2.19 3kgpA1 ASP 223 HB3 -0.69 0.21 0.23 -0.04 2.70 2.40 3kgpA1 LYS 224 H -0.87 0.28 -0.55 -0.55 8.42 6.72 3kgpA1 LYS 224 HA -0.82 0.16 0.84 -0.75 4.32 3.75 3kgpA1 LYS 224 HB2 -0.15 -0.04 0.10 -0.04 1.87 1.74 3kgpA1 LYS 224 HB3 -0.02 -0.08 0.15 -0.04 1.79 1.80 3kgpA1 LYS 224 HG2 -0.41 0.33 -0.32 -0.04 1.46 1.02 3kgpA1 LYS 224 HG3 -0.16 -0.12 -0.09 -0.04 1.46 1.05 3kgpA1 LYS 224 HD2 -0.17 -0.13 -0.02 -0.04 1.69 1.34 3kgpA1 LYS 224 HD3 -0.57 0.37 -0.10 -0.04 1.68 1.34 3kgpA1 LYS 224 HE2 -0.29 0.03 -0.05 -0.04 2.99 2.63 3kgpA1 LYS 224 HE3 -0.15 -0.16 -0.05 -0.04 2.99 2.59 3kgpA1 PRO 225 HA 0.28 -0.00 0.38 -0.51 4.44 4.59 3kgpA1 PRO 225 HB2 0.18 0.03 -0.13 -0.04 2.28 2.32 3kgpA1 PRO 225 HB3 0.13 -0.03 -0.13 -0.04 2.02 1.96 3kgpA1 PRO 225 HG2 0.33 0.01 -0.12 -0.04 2.03 2.20 3kgpA1 PRO 225 HG3 0.44 -0.03 -0.13 -0.04 2.03 2.27 3kgpA1 PRO 225 HD2 -0.33 0.12 -0.05 -0.04 3.68 3.38 3kgpA1 PRO 225 HD3 -0.45 0.16 -0.73 -0.04 3.65 2.59 3kgpA1 GLY 226 H 0.11 0.46 0.36 -0.55 8.43 8.82 3kgpA1 GLY 226 HA2 -0.20 0.19 0.82 -0.51 4.01 4.31 3kgpA1 GLY 226 HA3 -0.08 -0.07 0.39 -0.51 4.01 3.74 3kgpA1 VAL 227 H -0.77 0.81 0.46 -0.55 8.24 8.19 3kgpA1 VAL 227 HA -0.32 0.24 1.00 -0.75 4.13 4.31 3kgpA1 VAL 227 HB -2.20 -0.11 0.05 -0.04 2.12 -0.18 3kgpA1 VAL 227 HG13 -0.37 -0.00 -0.12 -0.04 0.97 0.43 3kgpA1 VAL 227 HG23 -1.98 0.03 -0.18 -0.04 0.95 -1.22 3kgpA1 TYR 228 H 0.00 0.61 0.34 -0.55 8.29 8.70 3kgpA1 TYR 228 HA -0.10 0.16 1.02 -0.75 4.56 4.89 3kgpA1 TYR 228 HB2 -0.07 0.00 -0.11 -0.04 3.06 2.84 3kgpA1 TYR 228 HB3 -0.05 -0.07 -0.21 -0.04 2.98 2.61 3kgpA1 TYR 228 HD2 -0.07 0.10 -0.47 -0.04 7.15 6.66 3kgpA1 TYR 228 HE2 -0.05 0.06 -0.20 -0.04 6.85 6.62 3kgpA1 THR 229 H 0.04 0.58 0.26 -0.55 8.28 8.62 3kgpA1 THR 229 HA -0.00 0.08 0.57 -0.75 4.39 4.29 3kgpA1 THR 229 HB -0.07 -0.04 0.18 -0.04 4.32 4.34 3kgpA1 THR 229 HG23 -0.47 -0.01 -0.26 -0.04 1.22 0.44 3kgpA1 ARG 230 H 0.07 0.65 0.35 -0.55 8.46 8.98 3kgpA1 ARG 230 HA 0.03 0.14 0.51 -0.75 4.34 4.26 3kgpA1 ARG 230 HB2 -0.07 0.02 -0.40 -0.04 1.90 1.41 3kgpA1 ARG 230 HB3 -0.11 -0.07 0.11 -0.04 1.80 1.70 3kgpA1 ARG 230 HG2 -0.08 -0.19 -0.14 -0.04 1.67 1.22 3kgpA1 ARG 230 HG3 -0.06 0.02 -0.10 -0.04 1.67 1.49 3kgpA1 ARG 230 HD2 -0.26 0.14 -0.21 -0.04 3.22 2.86 3kgpA1 ARG 230 HD3 -1.27 0.01 0.05 -0.04 3.22 1.98 3kgpA1 VAL 231 H 0.06 0.57 0.25 -0.55 8.24 8.58 3kgpA1 VAL 231 HA 0.18 0.02 0.26 -0.75 4.13 3.83 3kgpA1 VAL 231 HB 0.06 0.12 0.12 -0.04 2.12 2.38 3kgpA1 VAL 231 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 3kgpA1 VAL 231 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 3kgpA1 SER 232 H 0.12 0.21 -0.17 -0.55 8.46 8.08 3kgpA1 SER 232 HA 0.10 0.14 0.34 -0.75 4.49 4.32 3kgpA1 SER 232 HB2 0.08 -0.14 0.16 -0.04 3.95 4.01 3kgpA1 SER 232 HB3 0.08 0.15 -0.00 -0.04 3.93 4.12 3kgpA1 HIS 233 H 0.29 0.42 -0.72 -0.55 8.41 7.85 3kgpA1 HIS 233 HA -0.37 0.12 0.86 -0.75 4.63 4.49 3kgpA1 HIS 233 HB2 -0.03 0.31 0.11 -0.04 3.26 3.61 3kgpA1 HIS 233 HB3 -0.45 -0.06 0.16 -0.04 3.20 2.81 3kgpA1 HIS 233 HD2 -0.24 -0.07 -0.05 -0.04 6.97 6.56 3kgpA1 HIS 233 HE1 -0.24 -0.01 -0.06 -0.04 7.75 7.40 3kgpA1 PHE 234 H 0.30 0.51 -0.13 -0.55 8.34 8.46 3kgpA1 PHE 234 HA 0.18 0.17 0.86 -0.75 4.62 5.07 3kgpA1 PHE 234 HB2 0.12 0.11 0.02 -0.04 3.15 3.36 3kgpA1 PHE 234 HB3 0.22 -0.07 0.13 -0.04 3.06 3.30 3kgpA1 PHE 234 HD2 -0.02 0.07 -0.11 -0.04 7.28 7.18 3kgpA1 PHE 234 HE2 -0.28 0.05 0.02 -0.04 7.38 7.12 3kgpA1 PHE 234 HZ -0.12 -0.10 0.02 -0.04 7.32 7.08 3kgpA1 LEU 235 H 0.16 0.17 -0.10 -0.55 8.37 8.05 3kgpA1 LEU 235 HA 0.16 0.11 0.46 -0.75 4.35 4.33 3kgpA1 LEU 235 HB2 0.10 0.02 0.08 -0.04 1.64 1.79 3kgpA1 LEU 235 HB3 0.07 0.01 0.01 -0.04 1.64 1.69 3kgpA1 LEU 235 HG 0.12 -0.04 0.02 -0.04 1.64 1.70 3kgpA1 LEU 235 HD13 0.07 0.02 -0.14 -0.04 0.93 0.84 3kgpA1 LEU 235 HD23 0.08 0.02 -0.04 -0.04 0.89 0.90 3kgpA1 PRO 236 HA 0.05 0.09 0.44 -0.51 4.44 4.51 3kgpA1 PRO 236 HB2 0.13 0.04 -0.04 -0.04 2.28 2.37 3kgpA1 PRO 236 HB3 0.06 0.06 0.05 -0.04 2.02 2.14 3kgpA1 PRO 236 HG2 0.08 0.09 0.01 -0.04 2.03 2.16 3kgpA1 PRO 236 HG3 0.06 0.06 0.01 -0.04 2.03 2.12 3kgpA1 PRO 236 HD2 0.13 0.12 -0.10 -0.04 3.68 3.79 3kgpA1 PRO 236 HD3 0.11 0.08 0.07 -0.04 3.65 3.86 3kgpA1 TRP 237 H 0.39 0.14 -0.51 -0.55 7.97 7.43 3kgpA1 TRP 237 HA 0.15 0.08 0.47 -0.75 4.62 4.56 3kgpA1 TRP 237 HB2 0.22 -0.04 0.04 -0.04 3.23 3.41 3kgpA1 TRP 237 HB3 0.29 0.17 0.05 -0.04 3.23 3.70 3kgpA1 TRP 237 HD1 -0.03 -0.01 0.02 -0.04 7.22 7.16 3kgpA1 TRP 237 HE1 -0.61 -0.06 0.04 -0.04 10.20 9.52 3kgpA1 TRP 237 HE3 0.11 0.09 -0.31 -0.04 7.59 7.45 3kgpA1 TRP 237 HZ2 -0.35 0.05 -0.42 -0.04 7.44 6.67 3kgpA1 TRP 237 HZ3 -0.03 0.01 -0.28 -0.04 7.13 6.79 3kgpA1 TRP 237 HH2 -0.09 -0.00 -0.22 -0.04 7.19 6.83 3kgpA1 ILE 238 H 0.29 0.33 -0.17 -0.55 8.25 8.15 3kgpA1 ILE 238 HA -0.19 0.08 0.45 -0.75 4.18 3.77 3kgpA1 ILE 238 HB 0.10 0.01 0.15 -0.04 1.89 2.11 3kgpA1 ILE 238 HG12 0.35 -0.04 -0.07 -0.04 1.49 1.69 3kgpA1 ILE 238 HG13 0.50 0.21 0.03 -0.04 1.21 1.91 3kgpA1 ILE 238 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.63 3kgpA1 ILE 238 HD13 0.17 -0.02 -0.09 -0.04 0.88 0.90 3kgpA1 ARG 239 H -0.03 0.61 0.02 -0.55 8.46 8.51 3kgpA1 ARG 239 HA -0.16 0.09 0.38 -0.75 4.34 3.89 3kgpA1 ARG 239 HB2 -0.05 0.00 0.11 -0.04 1.90 1.92 3kgpA1 ARG 239 HB3 -0.08 -0.00 -0.04 -0.04 1.80 1.64 3kgpA1 ARG 239 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 3kgpA1 ARG 239 HG3 -0.02 0.01 0.06 -0.04 1.67 1.68 3kgpA1 ARG 239 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3kgpA1 ARG 239 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3kgpA1 SER 240 H -0.16 0.33 -0.27 -0.55 8.46 7.82 3kgpA1 SER 240 HA -0.21 0.03 0.38 -0.75 4.49 3.94 3kgpA1 SER 240 HB2 -0.31 -0.06 0.03 -0.04 3.95 3.57 3kgpA1 SER 240 HB3 -0.16 0.02 0.13 -0.04 3.93 3.88 3kgpA1 HIS 241 H -0.49 0.35 -0.32 -0.55 8.41 7.40 3kgpA1 HIS 241 HA -0.40 0.04 0.38 -0.75 4.63 3.90 3kgpA1 HIS 241 HB2 -1.12 0.19 0.10 -0.04 3.26 2.39 3kgpA1 HIS 241 HB3 -0.77 -0.08 0.06 -0.04 3.20 2.37 3kgpA1 HIS 241 HD2 -0.30 -0.01 0.02 -0.04 6.97 6.63 3kgpA1 HIS 241 HE1 -0.17 -0.08 0.02 -0.04 7.75 7.47 3kgpA1 THR 242 H -0.47 0.33 -0.73 -0.55 8.28 6.85 3kgpA1 THR 242 HA -1.43 0.18 0.72 -0.75 4.39 3.10 3kgpA1 THR 242 HB -1.23 -0.10 -0.02 -0.04 4.32 2.94 3kgpA1 THR 242 HG23 -1.41 0.00 -0.18 -0.04 1.22 -0.41