============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 19 1.000 42.602 46.317 102.821 -99.200 -91.000 TRP 30 1.040 31.468 45.517 99.499 -99.200 -91.000 TRP6 30 1.020 33.091 44.255 100.668 -99.200 -91.000 TRP 40 1.040 44.352 66.920 93.768 -99.200 -91.000 TRP6 40 1.020 44.547 65.615 95.743 -99.200 -91.000 PHE 50 1.000 29.780 74.897 69.412 -99.200 -91.000 TYR 68 0.840 54.357 66.955 98.717 -99.200 -91.000 TRP 74 1.040 53.014 77.640 94.834 -99.200 -91.000 TRP6 74 1.020 51.495 78.928 93.573 -99.200 -91.000 PHE 76 1.000 43.400 79.471 100.505 -99.200 -91.000 PHE 78 1.000 47.659 69.512 97.263 -99.200 -91.000 TYR 81 0.840 41.926 71.640 91.525 -99.200 -91.000 PHE 107 1.000 34.742 49.669 101.001 -99.200 -91.000 PHE 108 1.000 33.012 58.661 99.974 -99.200 -91.000 TYR 113 0.840 34.330 64.527 107.836 -99.200 -91.000 TYR 117 0.840 38.706 69.043 111.485 -99.200 -91.000 PHE 119 1.000 47.236 64.516 104.132 -99.200 -91.000 TYR 124 0.840 47.099 77.779 111.982 -99.200 -91.000 TRP 134 1.040 43.790 77.082 110.628 -99.200 -91.000 TRP6 134 1.020 43.251 74.969 109.684 -99.200 -91.000 TYR 137 0.840 41.126 73.932 104.216 -99.200 -91.000 TRP 140 1.040 35.589 76.345 99.915 -99.200 -91.000 TRP6 140 1.020 36.930 74.401 99.806 -99.200 -91.000 HIS 141 0.900 36.316 71.010 105.596 -99.200 -91.000 TRP 143 1.040 28.390 78.111 102.455 -99.200 -91.000 TRP6 143 1.020 28.515 77.551 100.178 -99.200 -91.000 PHE 148 1.000 27.534 70.597 97.913 -99.200 -91.000 TYR 157 0.840 44.964 55.070 111.642 -99.200 -91.000 HIS 167 0.900 60.686 49.957 101.442 -99.200 -91.000 TYR 170 0.840 63.681 54.136 96.375 -99.200 -91.000 TYR 184 0.840 54.580 66.796 105.025 -99.200 -91.000 HIS 189 0.900 52.024 57.086 112.882 -99.200 -91.000 TYR 190 0.840 54.282 61.770 116.123 -99.200 -91.000 HIS 192 0.900 46.593 60.044 108.952 -99.200 -91.000 TRP 195 1.040 39.682 62.086 112.869 -99.200 -91.000 TRP6 195 1.020 39.647 61.605 110.543 -99.200 -91.000 HIS 198 0.900 46.616 57.769 120.719 -99.200 -91.000 PHE 205 1.000 32.739 68.905 109.716 -99.200 -91.000 TYR 207 0.840 29.429 62.407 110.791 -99.200 -91.000 PHE 222 1.000 47.658 43.534 99.530 -99.200 -91.000 TYR 226 0.840 43.460 40.709 100.656 -99.200 -91.000 PHE 236 1.000 34.164 49.220 110.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2no1A1 THR 19 HA -0.01 -0.09 0.18 -0.75 4.39 3.72 2no1A1 ARG 20 H -0.01 0.06 0.11 -0.55 8.46 8.07 2no1A1 ARG 20 HA -0.02 0.16 0.68 -0.75 4.34 4.40 2no1A1 ARG 20 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 2no1A1 ARG 20 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.80 2no1A1 ARG 20 HG2 -0.01 -0.07 0.11 -0.04 1.67 1.67 2no1A1 ARG 20 HG3 -0.01 0.06 -0.10 -0.04 1.67 1.58 2no1A1 ARG 20 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.17 2no1A1 ARG 20 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.20 2no1A1 ILE 21 H -0.02 -0.02 -0.11 -0.55 8.25 7.54 2no1A1 ILE 21 HA -0.04 0.12 0.48 -0.75 4.18 3.99 2no1A1 ILE 21 HB -0.04 0.02 -0.03 -0.04 1.89 1.80 2no1A1 ILE 21 HG12 -0.01 -0.00 -0.04 -0.04 1.49 1.39 2no1A1 ILE 21 HG13 -0.01 -0.13 0.05 -0.04 1.21 1.08 2no1A1 ILE 21 HG23 -0.08 0.01 -0.26 -0.04 0.93 0.57 2no1A1 ILE 21 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 2no1A1 LYS 22 H -0.10 0.53 0.29 -0.55 8.42 8.59 2no1A1 LYS 22 HA -0.11 0.12 0.66 -0.75 4.32 4.23 2no1A1 LYS 22 HB2 -0.20 -0.06 0.18 -0.04 1.87 1.75 2no1A1 LYS 22 HB3 -0.18 -0.07 -0.02 -0.04 1.79 1.48 2no1A1 LYS 22 HG2 -0.07 0.14 0.09 -0.04 1.46 1.58 2no1A1 LYS 22 HG3 -0.10 -0.05 0.00 -0.04 1.46 1.27 2no1A1 LYS 22 HD2 -0.10 -0.04 0.03 -0.04 1.69 1.54 2no1A1 LYS 22 HD3 -0.08 0.05 -0.03 -0.04 1.68 1.58 2no1A1 LYS 22 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 2no1A1 LYS 22 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.88 2no1A1 LYS 23 H -0.15 0.19 0.20 -0.55 8.42 8.12 2no1A1 LYS 23 HA -0.48 0.29 0.95 -0.75 4.32 4.32 2no1A1 LYS 23 HB2 -0.10 0.09 0.23 -0.04 1.87 2.04 2no1A1 LYS 23 HB3 -0.36 -0.09 -0.02 -0.04 1.79 1.27 2no1A1 LYS 23 HG2 -0.31 -0.08 -0.08 -0.04 1.46 0.95 2no1A1 LYS 23 HG3 -0.16 0.03 -0.36 -0.04 1.46 0.92 2no1A1 LYS 23 HD2 0.08 -0.03 -0.22 -0.04 1.69 1.48 2no1A1 LYS 23 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 2no1A1 LYS 23 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 2no1A1 LYS 23 HE3 -0.05 -0.12 0.03 -0.04 2.99 2.81 2no1A1 ILE 24 H -0.49 0.74 0.33 -0.55 8.25 8.28 2no1A1 ILE 24 HA -0.04 0.29 1.07 -0.75 4.18 4.75 2no1A1 ILE 24 HB -0.36 -0.03 -0.02 -0.04 1.89 1.44 2no1A1 ILE 24 HG12 -0.38 0.01 -0.45 -0.04 1.49 0.63 2no1A1 ILE 24 HG13 -0.23 -0.01 -0.21 -0.04 1.21 0.72 2no1A1 ILE 24 HG23 0.23 -0.02 -0.34 -0.04 0.93 0.76 2no1A1 ILE 24 HD13 -0.07 0.05 -0.24 -0.04 0.88 0.58 2no1A1 SER 25 H 0.12 0.46 0.32 -0.55 8.46 8.81 2no1A1 SER 25 HA 0.25 0.23 1.02 -0.75 4.49 5.23 2no1A1 SER 25 HB2 0.35 0.02 -0.00 -0.04 3.95 4.28 2no1A1 SER 25 HB3 0.26 0.00 0.08 -0.04 3.93 4.22 2no1A1 ILE 26 H 0.25 0.90 0.46 -0.55 8.25 9.31 2no1A1 ILE 26 HA 0.16 0.29 1.01 -0.75 4.18 4.88 2no1A1 ILE 26 HB 0.18 -0.15 0.18 -0.04 1.89 2.06 2no1A1 ILE 26 HG12 0.23 0.12 -0.12 -0.04 1.49 1.68 2no1A1 ILE 26 HG13 0.12 -0.06 -0.10 -0.04 1.21 1.13 2no1A1 ILE 26 HG23 0.16 -0.00 -0.03 -0.04 0.93 1.01 2no1A1 ILE 26 HD13 0.13 0.02 -0.15 -0.04 0.88 0.84 2no1A1 GLU 27 H 0.17 0.73 0.40 -0.55 8.60 9.35 2no1A1 GLU 27 HA 0.32 0.07 0.91 -0.75 4.29 4.83 2no1A1 GLU 27 HB2 0.13 0.07 -0.02 -0.04 2.09 2.23 2no1A1 GLU 27 HB3 0.37 -0.07 0.03 -0.04 1.99 2.28 2no1A1 GLU 27 HG2 0.19 0.03 -0.51 -0.04 2.34 2.01 2no1A1 GLU 27 HG3 0.00 0.08 -0.16 -0.04 2.34 2.22 2no1A1 GLY 28 H 0.39 0.18 0.19 -0.55 8.43 8.64 2no1A1 GLY 28 HA2 -0.02 0.05 0.43 -0.51 4.01 3.97 2no1A1 GLY 28 HA3 0.09 0.18 0.52 -0.51 4.01 4.29 2no1A1 ASN 29 H -0.11 0.17 0.14 -0.55 8.53 8.19 2no1A1 ASN 29 HA 0.11 0.07 0.25 -0.75 4.76 4.44 2no1A1 ASN 29 HB2 -0.02 0.03 0.10 -0.04 2.88 2.95 2no1A1 ASN 29 HB3 0.04 0.07 -0.05 -0.04 2.79 2.81 2no1A1 ASN 29 HD21 0.02 0.19 0.14 -0.04 7.03 7.34 2no1A1 ASN 29 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.75 2no1A1 ILE 30 H 0.22 0.14 0.12 -0.55 8.25 8.17 2no1A1 ILE 30 HA 0.23 0.02 0.50 -0.75 4.18 4.17 2no1A1 ILE 30 HB 0.19 0.02 0.08 -0.04 1.89 2.14 2no1A1 ILE 30 HG12 0.44 0.02 0.03 -0.04 1.49 1.94 2no1A1 ILE 30 HG13 0.42 -0.06 0.09 -0.04 1.21 1.62 2no1A1 ILE 30 HG23 0.17 0.02 -0.13 -0.04 0.93 0.95 2no1A1 ILE 30 HD13 0.48 0.02 -0.03 -0.04 0.88 1.31 2no1A1 ALA 31 H 0.13 0.09 0.17 -0.55 8.40 8.25 2no1A1 ALA 31 HA 0.08 -0.06 0.26 -0.75 4.34 3.87 2no1A1 ALA 31 HB3 0.06 0.09 -0.08 -0.04 1.41 1.44 2no1A1 ALA 32 H 0.09 0.37 -0.36 -0.55 8.40 7.96 2no1A1 ALA 32 HA 0.04 0.09 0.30 -0.75 4.34 4.01 2no1A1 ALA 32 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.27 2no1A1 GLY 33 H 0.09 -0.17 -0.24 -0.55 8.43 7.56 2no1A1 GLY 33 HA2 0.10 0.00 0.13 -0.51 4.01 3.73 2no1A1 GLY 33 HA3 0.12 0.33 0.74 -0.51 4.01 4.70 2no1A1 LYS 34 H 0.11 -0.02 0.04 -0.55 8.42 8.00 2no1A1 LYS 34 HA 0.17 0.17 0.19 -0.75 4.32 4.09 2no1A1 LYS 34 HB2 0.13 -0.09 0.06 -0.04 1.87 1.94 2no1A1 LYS 34 HB3 0.15 0.10 -0.09 -0.04 1.79 1.90 2no1A1 LYS 34 HG2 0.12 0.11 -0.20 -0.04 1.46 1.45 2no1A1 LYS 34 HG3 0.12 -0.12 -0.12 -0.04 1.46 1.30 2no1A1 LYS 34 HD2 0.20 0.11 -0.38 -0.04 1.69 1.58 2no1A1 LYS 34 HD3 0.18 -0.01 -0.45 -0.04 1.68 1.37 2no1A1 LYS 34 HE2 0.17 -0.07 -0.05 -0.04 2.99 2.99 2no1A1 LYS 34 HE3 0.24 0.03 -0.03 -0.04 2.99 3.19 2no1A1 SER 35 H 0.10 0.03 -0.01 -0.55 8.46 8.04 2no1A1 SER 35 HA 0.06 0.13 0.46 -0.75 4.49 4.39 2no1A1 SER 35 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 2no1A1 SER 35 HB3 0.04 -0.05 0.04 -0.04 3.93 3.92 2no1A1 THR 36 H 0.08 -0.01 -0.34 -0.55 8.28 7.46 2no1A1 THR 36 HA -0.02 0.09 0.30 -0.75 4.39 4.00 2no1A1 THR 36 HB 0.17 0.10 0.05 -0.04 4.32 4.60 2no1A1 THR 36 HG23 -0.22 0.02 -0.10 -0.04 1.22 0.87 2no1A1 PHE 37 H 0.33 0.51 -0.15 -0.55 8.34 8.48 2no1A1 PHE 37 HA 0.43 0.03 0.30 -0.75 4.62 4.62 2no1A1 PHE 37 HB2 0.19 0.04 0.06 -0.04 3.15 3.40 2no1A1 PHE 37 HB3 0.09 0.02 0.11 -0.04 3.06 3.24 2no1A1 PHE 37 HD2 0.07 -0.01 -0.08 -0.04 7.28 7.21 2no1A1 PHE 37 HE2 -0.05 0.01 -0.11 -0.04 7.38 7.20 2no1A1 PHE 37 HZ -0.08 0.07 -0.24 -0.04 7.32 7.04 2no1A1 VAL 38 H 0.13 0.56 -0.05 -0.55 8.24 8.33 2no1A1 VAL 38 HA -0.37 0.04 0.23 -0.75 4.13 3.28 2no1A1 VAL 38 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 2no1A1 VAL 38 HG13 0.05 0.02 -0.10 -0.04 0.97 0.90 2no1A1 VAL 38 HG23 -0.30 0.01 -0.10 -0.04 0.95 0.52 2no1A1 ASN 39 H -0.01 0.50 -0.21 -0.55 8.53 8.27 2no1A1 ASN 39 HA -0.01 0.09 0.53 -0.75 4.76 4.62 2no1A1 ASN 39 HB2 -0.02 0.14 0.08 -0.04 2.88 3.05 2no1A1 ASN 39 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 2no1A1 ASN 39 HD21 0.03 -0.11 -0.01 -0.04 7.03 6.89 2no1A1 ASN 39 HD22 0.02 0.29 0.12 -0.04 7.74 8.13 2no1A1 ILE 40 H -0.06 0.32 -0.31 -0.55 8.25 7.65 2no1A1 ILE 40 HA -0.05 0.09 0.71 -0.75 4.18 4.19 2no1A1 ILE 40 HB -0.01 0.10 0.18 -0.04 1.89 2.12 2no1A1 ILE 40 HG12 -0.16 -0.02 0.01 -0.04 1.49 1.27 2no1A1 ILE 40 HG13 -0.14 -0.00 -0.05 -0.04 1.21 0.98 2no1A1 ILE 40 HG23 -0.12 -0.02 -0.14 -0.04 0.93 0.61 2no1A1 ILE 40 HD13 -0.52 -0.03 -0.04 -0.04 0.88 0.26 2no1A1 LEU 41 H -0.19 0.78 0.15 -0.55 8.37 8.56 2no1A1 LEU 41 HA 0.06 -0.03 0.43 -0.75 4.35 4.05 2no1A1 LEU 41 HB2 -0.84 -0.03 0.06 -0.04 1.64 0.78 2no1A1 LEU 41 HB3 -0.49 0.02 0.11 -0.04 1.64 1.24 2no1A1 LEU 41 HG -0.08 0.04 -0.27 -0.04 1.64 1.29 2no1A1 LEU 41 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2no1A1 LEU 41 HD23 -0.62 -0.01 -0.11 -0.04 0.89 0.11 2no1A1 LYS 42 H -0.03 0.47 -0.35 -0.55 8.42 7.95 2no1A1 LYS 42 HA 0.47 -0.01 0.15 -0.75 4.32 4.17 2no1A1 LYS 42 HB2 0.24 0.11 -0.13 -0.04 1.87 2.05 2no1A1 LYS 42 HB3 0.08 0.00 -0.04 -0.04 1.79 1.78 2no1A1 LYS 42 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 2no1A1 LYS 42 HG3 0.08 0.04 -0.21 -0.04 1.46 1.32 2no1A1 LYS 42 HD2 0.10 0.03 -0.02 -0.04 1.69 1.76 2no1A1 LYS 42 HD3 0.07 -0.12 -0.04 -0.04 1.68 1.55 2no1A1 LYS 42 HE2 0.02 0.19 0.10 -0.04 2.99 3.26 2no1A1 LYS 42 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 2no1A1 GLN 43 H 0.07 0.32 -0.35 -0.55 8.47 7.97 2no1A1 GLN 43 HA 0.04 0.10 0.52 -0.75 4.36 4.27 2no1A1 GLN 43 HB2 0.03 0.04 -0.01 -0.04 2.15 2.17 2no1A1 GLN 43 HB3 0.01 -0.07 0.07 -0.04 2.02 1.98 2no1A1 GLN 43 HG2 0.01 -0.07 0.06 -0.04 2.40 2.35 2no1A1 GLN 43 HG3 0.02 0.07 0.08 -0.04 2.39 2.52 2no1A1 GLN 43 HE21 -0.04 -0.12 0.04 -0.04 6.97 6.81 2no1A1 GLN 43 HE22 -0.02 0.03 0.07 -0.04 7.69 7.73 2no1A1 LEU 44 H 0.07 0.47 -0.16 -0.55 8.37 8.21 2no1A1 LEU 44 HA -0.08 -0.02 0.39 -0.75 4.35 3.88 2no1A1 LEU 44 HB2 -0.20 0.08 0.08 -0.04 1.64 1.56 2no1A1 LEU 44 HB3 -0.22 -0.08 0.08 -0.04 1.64 1.38 2no1A1 LEU 44 HG 0.11 0.10 0.12 -0.04 1.64 1.93 2no1A1 LEU 44 HD13 0.19 -0.02 0.05 -0.04 0.93 1.11 2no1A1 LEU 44 HD23 0.05 -0.03 0.01 -0.04 0.89 0.87 2no1A1 SER 45 H -0.20 0.43 -0.42 -0.55 8.46 7.72 2no1A1 SER 45 HA -0.32 0.11 0.82 -0.75 4.49 4.35 2no1A1 SER 45 HB2 -1.22 0.07 -0.19 -0.04 3.95 2.58 2no1A1 SER 45 HB3 -1.76 0.03 0.01 -0.04 3.93 2.18 2no1A1 GLU 46 H -0.13 0.14 0.16 -0.55 8.60 8.23 2no1A1 GLU 46 HA 0.00 0.21 0.56 -0.75 4.29 4.32 2no1A1 ASP 47 H -0.08 0.00 -0.25 -0.55 8.40 7.52 2no1A1 ASP 47 HA 0.08 0.16 0.69 -0.75 4.63 4.80 2no1A1 ASP 47 HB2 0.08 0.09 -0.05 -0.04 2.71 2.79 2no1A1 ASP 47 HB3 0.13 0.02 -0.29 -0.04 2.70 2.51 2no1A1 TRP 48 H 0.21 0.33 -0.36 -0.55 7.97 7.60 2no1A1 TRP 48 HA 0.07 0.27 0.99 -0.75 4.62 5.19 2no1A1 TRP 48 HB2 0.12 0.32 0.28 -0.04 3.23 3.91 2no1A1 TRP 48 HB3 0.33 -0.07 0.03 -0.04 3.23 3.48 2no1A1 TRP 48 HD1 0.03 0.01 -0.47 -0.04 7.22 6.75 2no1A1 TRP 48 HE1 0.04 0.08 -0.09 -0.04 10.20 10.18 2no1A1 TRP 48 HE3 0.07 0.04 -0.14 -0.04 7.59 7.52 2no1A1 TRP 48 HZ2 0.09 0.02 -0.08 -0.04 7.44 7.42 2no1A1 TRP 48 HZ3 0.01 -0.01 -0.06 -0.04 7.13 7.03 2no1A1 TRP 48 HH2 0.08 -0.05 -0.08 -0.04 7.19 7.10 2no1A1 GLU 49 H 0.17 0.64 0.39 -0.55 8.60 9.26 2no1A1 GLU 49 HA 0.19 0.19 0.81 -0.75 4.29 4.71 2no1A1 GLU 49 HB2 0.10 0.03 -0.02 -0.04 2.09 2.16 2no1A1 GLU 49 HB3 0.10 0.00 -0.04 -0.04 1.99 2.02 2no1A1 GLU 49 HG2 0.09 0.06 -0.11 -0.04 2.34 2.34 2no1A1 GLU 49 HG3 0.07 -0.05 0.02 -0.04 2.34 2.34 2no1A1 VAL 50 H 0.13 0.22 0.19 -0.55 8.24 8.23 2no1A1 VAL 50 HA 0.23 0.29 0.98 -0.75 4.13 4.87 2no1A1 VAL 50 HB 0.09 -0.02 0.05 -0.04 2.12 2.21 2no1A1 VAL 50 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.72 2no1A1 VAL 50 HG23 0.11 -0.01 -0.27 -0.04 0.95 0.74 2no1A1 VAL 51 H 0.26 0.70 0.30 -0.55 8.24 8.96 2no1A1 VAL 51 HA 0.08 0.21 0.84 -0.75 4.13 4.51 2no1A1 VAL 51 HB 0.21 -0.09 0.16 -0.04 2.12 2.36 2no1A1 VAL 51 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.75 2no1A1 VAL 51 HG23 0.23 0.02 -0.10 -0.04 0.95 1.06 2no1A1 PRO 52 HA 0.03 -0.04 0.41 -0.51 4.44 4.32 2no1A1 PRO 52 HB2 -0.07 0.03 -0.14 -0.04 2.28 2.05 2no1A1 PRO 52 HB3 -0.03 -0.05 0.08 -0.04 2.02 1.98 2no1A1 PRO 52 HG2 -0.02 0.04 0.03 -0.04 2.03 2.03 2no1A1 PRO 52 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 2no1A1 PRO 52 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 2no1A1 PRO 52 HD3 0.03 0.35 0.08 -0.04 3.65 4.07 2no1A1 GLU 53 H -0.02 -0.02 0.22 -0.55 8.60 8.24 2no1A1 GLU 53 HA -0.09 0.25 0.67 -0.75 4.29 4.37 2no1A1 GLU 53 HB2 0.02 0.14 0.15 -0.04 2.09 2.36 2no1A1 GLU 53 HB3 -0.10 -0.16 0.17 -0.04 1.99 1.86 2no1A1 GLU 53 HG2 -0.47 -0.11 -0.15 -0.04 2.34 1.57 2no1A1 GLU 53 HG3 0.10 0.13 0.04 -0.04 2.34 2.56 2no1A1 PRO 54 HA -0.38 0.12 0.42 -0.51 4.44 4.09 2no1A1 PRO 54 HB2 -0.49 -0.07 0.18 -0.04 2.28 1.86 2no1A1 PRO 54 HB3 -0.24 0.11 0.09 -0.04 2.02 1.94 2no1A1 PRO 54 HG2 0.00 -0.00 -0.11 -0.04 2.03 1.88 2no1A1 PRO 54 HG3 -0.12 0.21 -0.11 -0.04 2.03 1.97 2no1A1 PRO 54 HD2 -0.11 0.04 0.11 -0.04 3.68 3.68 2no1A1 PRO 54 HD3 -0.12 0.30 0.26 -0.04 3.65 4.05 2no1A1 VAL 55 H -0.66 0.53 -0.33 -0.55 8.24 7.23 2no1A1 VAL 55 HA -1.31 0.04 0.29 -0.75 4.13 2.39 2no1A1 VAL 55 HB -0.35 0.01 0.02 -0.04 2.12 1.76 2no1A1 VAL 55 HG13 -0.15 0.06 0.02 -0.04 0.97 0.85 2no1A1 VAL 55 HG23 0.16 -0.01 -0.04 -0.04 0.95 1.02 2no1A1 ALA 56 H -0.26 0.19 -0.15 -0.55 8.40 7.63 2no1A1 ALA 56 HA -0.06 0.03 0.51 -0.75 4.34 4.07 2no1A1 ALA 56 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 2no1A1 ARG 57 H -0.30 0.27 -0.31 -0.55 8.46 7.57 2no1A1 ARG 57 HA 0.04 0.21 0.47 -0.75 4.34 4.31 2no1A1 ARG 57 HB2 -0.19 0.12 0.09 -0.04 1.90 1.88 2no1A1 ARG 57 HB3 0.11 -0.01 0.11 -0.04 1.80 1.97 2no1A1 ARG 57 HG2 -0.15 -0.11 0.03 -0.04 1.67 1.40 2no1A1 ARG 57 HG3 -0.09 0.03 0.05 -0.04 1.67 1.62 2no1A1 ARG 57 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 2no1A1 ARG 57 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 2no1A1 TRP 58 H -0.04 0.28 -0.40 -0.55 7.97 7.25 2no1A1 TRP 58 HA 0.18 0.13 0.62 -0.75 4.62 4.80 2no1A1 TRP 58 HB2 0.17 0.09 0.08 -0.04 3.23 3.53 2no1A1 TRP 58 HB3 0.30 -0.13 -0.01 -0.04 3.23 3.34 2no1A1 TRP 58 HD1 -0.05 0.04 -0.40 -0.04 7.22 6.77 2no1A1 TRP 58 HE1 -0.35 0.06 -0.08 -0.04 10.20 9.79 2no1A1 TRP 58 HE3 0.27 -0.03 -0.05 -0.04 7.59 7.74 2no1A1 TRP 58 HZ2 -0.15 0.18 -0.00 -0.04 7.44 7.43 2no1A1 TRP 58 HZ3 0.09 -0.03 -0.08 -0.04 7.13 7.08 2no1A1 TRP 58 HH2 -0.06 0.01 -0.08 -0.04 7.19 7.02 2no1A1 SER 59 H 0.18 0.46 0.03 -0.55 8.46 8.58 2no1A1 SER 59 HA 0.14 -0.18 0.67 -0.75 4.49 4.37 2no1A1 SER 59 HB2 0.07 -0.01 0.12 -0.04 3.95 4.09 2no1A1 SER 59 HB3 0.13 -0.10 0.09 -0.04 3.93 4.01 2no1A1 ASN 60 H 0.11 0.22 -0.54 -0.55 8.53 7.77 2no1A1 ASN 60 HA 0.03 0.20 0.63 -0.75 4.76 4.87 2no1A1 ASN 60 HB2 0.02 -0.04 -0.16 -0.04 2.88 2.66 2no1A1 ASN 60 HB3 0.03 0.09 0.12 -0.04 2.79 2.98 2no1A1 ASN 60 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2no1A1 ASN 60 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.66 2no1A1 VAL 61 H 0.02 0.46 -0.01 -0.55 8.24 8.15 2no1A1 VAL 61 HA 0.10 0.28 0.38 -0.75 4.13 4.15 2no1A1 VAL 61 HB -0.06 -0.16 0.11 -0.04 2.12 1.98 2no1A1 VAL 61 HG13 -0.21 -0.00 -0.11 -0.04 0.97 0.60 2no1A1 VAL 61 HG23 0.02 0.03 -0.03 -0.04 0.95 0.94 2no1A1 GLN 62 H 0.09 0.30 0.30 -0.55 8.47 8.61 2no1A1 GLN 62 HA 0.01 0.11 0.85 -0.75 4.36 4.57 2no1A1 GLN 62 HB2 0.04 -0.01 0.03 -0.04 2.15 2.18 2no1A1 GLN 62 HB3 0.02 0.05 -0.04 -0.04 2.02 2.01 2no1A1 GLN 62 HG2 0.01 0.16 -0.06 -0.04 2.40 2.47 2no1A1 GLN 62 HG3 0.02 -0.11 -0.66 -0.04 2.39 1.61 2no1A1 GLN 62 HE21 0.01 -0.05 -0.17 -0.04 6.97 6.71 2no1A1 GLN 62 HE22 0.01 0.38 -0.27 -0.04 7.69 7.77 2no1A1 SER 63 H 0.01 0.20 0.15 -0.55 8.46 8.27 2no1A1 SER 63 HA 0.05 0.17 0.72 -0.75 4.49 4.67 2no1A1 SER 63 HB2 0.03 -0.02 0.15 -0.04 3.95 4.06 2no1A1 SER 63 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.81 2no1A1 THR 64 H 0.03 0.09 0.11 -0.55 8.28 7.96 2no1A1 THR 64 HA 0.01 0.06 0.27 -0.75 4.39 3.98 2no1A1 THR 64 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 2no1A1 THR 64 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 2no1A1 GLN 65 H 0.00 0.12 0.16 -0.55 8.47 8.20 2no1A1 GLN 65 HA 0.01 0.10 0.80 -0.75 4.36 4.52 2no1A1 GLN 65 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 2no1A1 GLN 65 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 2no1A1 GLN 65 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 2no1A1 GLN 65 HG3 0.01 0.03 0.01 -0.04 2.39 2.39 2no1A1 GLN 65 HE21 0.01 0.35 -0.40 -0.04 6.97 6.89 2no1A1 GLN 65 HE22 0.01 -0.11 -0.16 -0.04 7.69 7.39 2no1A1 ASP 66 H 0.02 0.11 0.15 -0.55 8.40 8.13 2no1A1 ASP 66 HA 0.01 0.14 0.52 -0.75 4.63 4.54 2no1A1 ASP 66 HB2 0.05 0.13 0.15 -0.04 2.71 2.99 2no1A1 ASP 66 HB3 0.05 -0.03 0.19 -0.04 2.70 2.88 2no1A1 GLU 67 H -0.07 0.17 0.16 -0.55 8.60 8.32 2no1A1 GLU 67 HA -0.13 0.16 0.32 -0.75 4.29 3.89 2no1A1 PHE 68 H 0.03 -0.04 -0.28 -0.55 8.34 7.50 2no1A1 PHE 68 HA 0.00 0.26 0.84 -0.75 4.62 4.96 2no1A1 PHE 68 HB2 0.00 -0.05 0.04 -0.04 3.15 3.10 2no1A1 PHE 68 HB3 0.00 0.06 -0.00 -0.04 3.06 3.07 2no1A1 PHE 68 HD2 0.00 -0.01 0.01 -0.04 7.28 7.24 2no1A1 PHE 68 HE2 0.00 0.02 -0.02 -0.04 7.38 7.35 2no1A1 PHE 68 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 2no1A1 GLU 69 H 0.12 -0.02 -0.08 -0.55 8.60 8.07 2no1A1 GLU 69 HA 0.07 0.11 0.44 -0.75 4.29 4.16 2no1A1 GLU 69 HB2 0.05 -0.06 0.14 -0.04 2.09 2.18 2no1A1 GLU 69 HB3 0.04 0.07 0.05 -0.04 1.99 2.10 2no1A1 GLU 69 HG2 0.06 0.06 0.03 -0.04 2.34 2.44 2no1A1 GLU 69 HG3 0.09 -0.09 0.05 -0.04 2.34 2.36 2no1A1 GLU 70 H 0.01 0.41 -0.27 -0.55 8.60 8.21 2no1A1 GLU 70 HA 0.01 0.23 0.46 -0.75 4.29 4.24 2no1A1 GLU 70 HB2 -0.01 0.00 0.06 -0.04 2.09 2.11 2no1A1 GLU 70 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 2no1A1 GLU 70 HG2 -0.04 0.04 -0.14 -0.04 2.34 2.16 2no1A1 GLU 70 HG3 -0.02 0.04 -0.34 -0.04 2.34 1.97 2no1A1 LEU 71 H 0.03 0.28 -0.60 -0.55 8.37 7.53 2no1A1 LEU 71 HA 0.01 0.10 0.53 -0.75 4.35 4.23 2no1A1 LEU 71 HB2 0.06 0.13 0.08 -0.04 1.64 1.87 2no1A1 LEU 71 HB3 0.03 -0.05 0.08 -0.04 1.64 1.67 2no1A1 LEU 71 HG -0.01 0.09 0.06 -0.04 1.64 1.75 2no1A1 LEU 71 HD13 0.05 -0.03 0.06 -0.04 0.93 0.97 2no1A1 LEU 71 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 2no1A1 THR 72 H 0.03 0.23 -0.22 -0.55 8.28 7.78 2no1A1 THR 72 HA 0.02 0.22 0.96 -0.75 4.39 4.84 2no1A1 THR 72 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 2no1A1 THR 72 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 2no1A1 MET 73 H 0.02 0.43 0.18 -0.55 8.47 8.55 2no1A1 MET 73 HA 0.01 0.09 0.93 -0.75 4.52 4.80 2no1A1 MET 73 HB2 0.02 -0.06 0.02 -0.04 2.15 2.09 2no1A1 MET 73 HB3 0.02 0.01 0.04 -0.04 2.03 2.05 2no1A1 MET 73 HG2 0.01 -0.08 0.01 -0.04 2.63 2.53 2no1A1 MET 73 HG3 0.01 0.21 -0.06 -0.04 2.56 2.68 2no1A1 MET 73 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2no1A1 SER 74 H 0.01 0.08 0.09 -0.55 8.46 8.09 2no1A1 SER 74 HA 0.00 0.13 0.45 -0.75 4.49 4.32 2no1A1 SER 74 HB2 0.00 0.04 -0.10 -0.04 3.95 3.86 2no1A1 SER 74 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2no1A1 GLN 75 H 0.00 0.16 0.08 -0.55 8.47 8.17 2no1A1 GLN 75 HA 0.00 0.10 0.72 -0.75 4.36 4.43 2no1A1 GLN 75 HB2 0.00 0.00 0.09 -0.04 2.15 2.20 2no1A1 GLN 75 HB3 0.00 -0.03 0.18 -0.04 2.02 2.14 2no1A1 GLN 75 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.31 2no1A1 GLN 75 HG3 0.01 0.08 -0.14 -0.04 2.39 2.29 2no1A1 GLN 75 HE21 0.01 0.46 0.05 -0.04 6.97 7.45 2no1A1 GLN 75 HE22 0.01 -0.08 -0.06 -0.04 7.69 7.51 2no1A1 LYS 76 H 0.00 0.17 0.02 -0.55 8.42 8.06 2no1A1 LYS 76 HA 0.00 0.03 0.30 -0.75 4.32 3.90 2no1A1 LYS 76 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 2no1A1 LYS 76 HB3 -0.00 0.08 0.04 -0.04 1.79 1.86 2no1A1 LYS 76 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.31 2no1A1 LYS 76 HG3 0.00 0.08 -0.03 -0.04 1.46 1.47 2no1A1 LYS 76 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2no1A1 LYS 76 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2no1A1 LYS 76 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2no1A1 LYS 76 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2no1A1 ASN 77 H -0.00 0.06 0.13 -0.55 8.53 8.17 2no1A1 ASN 77 HA 0.00 0.07 0.66 -0.75 4.76 4.74 2no1A1 ASN 77 HB2 -0.00 -0.05 0.16 -0.04 2.88 2.94 2no1A1 ASN 77 HB3 0.00 0.11 0.07 -0.04 2.79 2.93 2no1A1 ASN 77 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2no1A1 ASN 77 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2no1A1 GLY 78 H 0.00 0.07 0.04 -0.55 8.43 7.99 2no1A1 GLY 78 HA2 -0.02 0.08 0.69 -0.51 4.01 4.25 2no1A1 GLY 78 HA3 -0.01 0.46 0.49 -0.51 4.01 4.44 2no1A1 GLY 79 H -0.05 0.10 0.16 -0.55 8.43 8.09 2no1A1 GLY 79 HA2 -0.05 0.18 0.56 -0.51 4.01 4.19 2no1A1 GLY 79 HA3 -0.09 -0.01 0.32 -0.51 4.01 3.72 2no1A1 ASN 80 H -0.08 0.18 0.06 -0.55 8.53 8.14 2no1A1 ASN 80 HA 0.04 0.25 0.73 -0.75 4.76 5.03 2no1A1 ASN 80 HB2 0.01 0.24 0.07 -0.04 2.88 3.15 2no1A1 ASN 80 HB3 -0.02 -0.06 0.25 -0.04 2.79 2.92 2no1A1 ASN 80 HD21 0.06 -0.10 0.07 -0.04 7.03 7.02 2no1A1 ASN 80 HD22 0.03 0.12 0.09 -0.04 7.74 7.93 2no1A1 VAL 81 H 0.06 0.60 0.15 -0.55 8.24 8.50 2no1A1 VAL 81 HA -0.17 0.05 0.47 -0.75 4.13 3.72 2no1A1 VAL 81 HB -0.08 0.04 0.02 -0.04 2.12 2.06 2no1A1 VAL 81 HG13 0.19 0.08 0.00 -0.04 0.97 1.21 2no1A1 VAL 81 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.86 2no1A1 LEU 82 H 0.23 0.35 -0.17 -0.55 8.37 8.24 2no1A1 LEU 82 HA -0.20 0.10 0.47 -0.75 4.35 3.96 2no1A1 LEU 82 HB2 0.45 0.02 -0.08 -0.04 1.64 1.98 2no1A1 LEU 82 HB3 0.19 -0.03 -0.06 -0.04 1.64 1.70 2no1A1 LEU 82 HG 0.22 0.02 -0.25 -0.04 1.64 1.59 2no1A1 LEU 82 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 2no1A1 LEU 82 HD23 0.27 0.00 -0.08 -0.04 0.89 1.04 2no1A1 GLN 83 H 0.04 0.14 -0.33 -0.55 8.47 7.77 2no1A1 GLN 83 HA 0.11 0.09 0.34 -0.75 4.36 4.14 2no1A1 GLN 83 HB2 0.05 -0.07 0.08 -0.04 2.15 2.17 2no1A1 GLN 83 HB3 -0.01 0.14 0.12 -0.04 2.02 2.23 2no1A1 GLN 83 HG2 0.01 0.01 -0.16 -0.04 2.40 2.21 2no1A1 GLN 83 HG3 0.04 0.00 0.02 -0.04 2.39 2.41 2no1A1 GLN 83 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2no1A1 GLN 83 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2no1A1 MET 84 H -0.13 0.32 -0.17 -0.55 8.47 7.95 2no1A1 MET 84 HA -0.15 0.06 0.41 -0.75 4.52 4.08 2no1A1 MET 84 HB2 -0.48 0.02 0.16 -0.04 2.15 1.81 2no1A1 MET 84 HB3 -1.37 -0.01 0.01 -0.04 2.03 0.62 2no1A1 MET 84 HG2 -0.56 0.01 0.02 -0.04 2.63 2.06 2no1A1 MET 84 HG3 -0.29 0.06 0.07 -0.04 2.56 2.35 2no1A1 MET 84 HE3 -1.59 0.01 -0.03 -0.04 2.10 0.44 2no1A1 MET 85 H -0.13 0.52 -0.28 -0.55 8.47 8.04 2no1A1 MET 85 HA 0.10 -0.05 0.18 -0.75 4.52 4.00 2no1A1 MET 85 HB2 -0.22 0.03 0.03 -0.04 2.15 1.95 2no1A1 MET 85 HB3 -0.70 0.13 0.08 -0.04 2.03 1.50 2no1A1 MET 85 HG2 -0.29 0.02 -0.22 -0.04 2.63 2.09 2no1A1 MET 85 HG3 -0.09 -0.08 -0.12 -0.04 2.56 2.23 2no1A1 MET 85 HE3 -1.39 0.00 -0.08 -0.04 2.10 0.60 2no1A1 TYR 86 H -0.15 0.40 -0.16 -0.55 8.29 7.82 2no1A1 TYR 86 HA -0.12 0.02 0.41 -0.75 4.56 4.12 2no1A1 TYR 86 HB2 -0.07 0.01 0.14 -0.04 3.06 3.10 2no1A1 TYR 86 HB3 -0.08 0.01 0.03 -0.04 2.98 2.91 2no1A1 TYR 86 HD2 -0.15 -0.01 -0.10 -0.04 7.15 6.85 2no1A1 TYR 86 HE2 -0.12 -0.07 -0.10 -0.04 6.85 6.53 2no1A1 GLU 87 H 0.07 0.46 -0.26 -0.55 8.60 8.32 2no1A1 GLU 87 HA 0.06 0.05 0.45 -0.75 4.29 4.10 2no1A1 GLU 87 HB2 0.06 0.03 0.12 -0.04 2.09 2.26 2no1A1 GLU 87 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 2no1A1 GLU 87 HG2 0.04 -0.02 -0.00 -0.04 2.34 2.31 2no1A1 GLU 87 HG3 0.05 0.13 0.06 -0.04 2.34 2.54 2no1A1 LYS 88 H 0.16 0.50 -0.23 -0.55 8.42 8.29 2no1A1 LYS 88 HA 0.08 0.17 0.71 -0.75 4.32 4.52 2no1A1 LYS 88 HB2 0.16 0.07 -0.16 -0.04 1.87 1.91 2no1A1 LYS 88 HB3 0.35 -0.05 0.18 -0.04 1.79 2.23 2no1A1 LYS 88 HG2 0.00 -0.30 0.03 -0.04 1.46 1.15 2no1A1 LYS 88 HG3 0.04 0.10 0.10 -0.04 1.46 1.66 2no1A1 LYS 88 HD2 0.08 0.05 0.02 -0.04 1.69 1.79 2no1A1 LYS 88 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 2no1A1 LYS 88 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2no1A1 LYS 88 HE3 0.00 0.05 0.02 -0.04 2.99 3.03 2no1A1 PRO 89 HA 0.06 -0.01 0.40 -0.51 4.44 4.38 2no1A1 PRO 89 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 2no1A1 PRO 89 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2no1A1 PRO 89 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2no1A1 PRO 89 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2no1A1 PRO 89 HD2 0.03 0.07 0.09 -0.04 3.68 3.83 2no1A1 PRO 89 HD3 0.04 0.35 -0.19 -0.04 3.65 3.81 2no1A1 GLU 90 H 0.00 0.15 -0.13 -0.55 8.60 8.09 2no1A1 GLU 90 HA -0.01 0.31 0.60 -0.75 4.29 4.43 2no1A1 GLU 90 HB2 -0.04 0.02 0.11 -0.04 2.09 2.13 2no1A1 GLU 90 HB3 -0.02 0.07 0.14 -0.04 1.99 2.14 2no1A1 GLU 90 HG2 -0.05 -0.01 -0.10 -0.04 2.34 2.14 2no1A1 GLU 90 HG3 -0.03 0.02 -0.00 -0.04 2.34 2.29 2no1A1 ARG 91 H -0.08 0.24 -0.27 -0.55 8.46 7.79 2no1A1 ARG 91 HA -0.31 0.13 0.80 -0.75 4.34 4.21 2no1A1 ARG 91 HB2 -0.29 -0.02 0.06 -0.04 1.90 1.60 2no1A1 ARG 91 HB3 -0.43 0.13 0.14 -0.04 1.80 1.60 2no1A1 ARG 91 HG2 -0.69 -0.00 -0.01 -0.04 1.67 0.93 2no1A1 ARG 91 HG3 -2.57 -0.03 -0.20 -0.04 1.67 -1.17 2no1A1 ARG 91 HD2 -0.61 -0.00 0.16 -0.04 3.22 2.73 2no1A1 ARG 91 HD3 -0.39 0.01 0.05 -0.04 3.22 2.84 2no1A1 TRP 92 H 0.04 0.42 0.07 -0.55 7.97 7.95 2no1A1 TRP 92 HA 0.05 0.14 0.70 -0.75 4.62 4.76 2no1A1 TRP 92 HB2 -0.01 0.17 -0.30 -0.04 3.23 3.05 2no1A1 TRP 92 HB3 0.02 -0.11 -0.05 -0.04 3.23 3.06 2no1A1 TRP 92 HD1 -0.00 0.24 0.01 -0.04 7.22 7.43 2no1A1 TRP 92 HE1 0.01 0.02 -0.02 -0.04 10.20 10.17 2no1A1 TRP 92 HE3 0.03 -0.11 0.01 -0.04 7.59 7.48 2no1A1 TRP 92 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 2no1A1 TRP 92 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.07 2no1A1 TRP 92 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2no1A1 SER 93 H 0.11 0.65 0.06 -0.55 8.46 8.72 2no1A1 SER 93 HA 0.11 -0.00 0.45 -0.75 4.49 4.30 2no1A1 SER 93 HB2 0.09 0.21 0.05 -0.04 3.95 4.26 2no1A1 SER 93 HB3 0.08 -0.11 -0.13 -0.04 3.93 3.73 2no1A1 PHE 94 H 0.23 0.26 -0.15 -0.55 8.34 8.13 2no1A1 PHE 94 HA 0.08 0.05 0.27 -0.75 4.62 4.26 2no1A1 PHE 94 HB2 0.07 -0.02 0.06 -0.04 3.15 3.22 2no1A1 PHE 94 HB3 0.03 0.06 0.08 -0.04 3.06 3.19 2no1A1 PHE 94 HD2 0.09 0.03 -0.08 -0.04 7.28 7.28 2no1A1 PHE 94 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 2no1A1 PHE 94 HZ -0.08 0.04 -0.07 -0.04 7.32 7.16 2no1A1 THR 95 H 0.28 0.16 -0.23 -0.55 8.28 7.94 2no1A1 THR 95 HA -0.03 0.03 0.37 -0.75 4.39 4.01 2no1A1 THR 95 HB 0.44 0.11 0.12 -0.04 4.32 4.94 2no1A1 THR 95 HG23 0.15 -0.00 -0.06 -0.04 1.22 1.27 2no1A1 PHE 96 H 0.23 0.62 -0.12 -0.55 8.34 8.52 2no1A1 PHE 96 HA -0.11 -0.02 0.29 -0.75 4.62 4.02 2no1A1 PHE 96 HB2 -0.07 0.05 0.05 -0.04 3.15 3.13 2no1A1 PHE 96 HB3 -0.08 0.11 0.13 -0.04 3.06 3.17 2no1A1 PHE 96 HD2 -0.20 0.02 -0.32 -0.04 7.28 6.73 2no1A1 PHE 96 HE2 -0.25 -0.06 -0.10 -0.04 7.38 6.94 2no1A1 PHE 96 HZ -0.51 -0.03 -0.07 -0.04 7.32 6.67 2no1A1 GLN 97 H 0.01 0.69 -0.11 -0.55 8.47 8.52 2no1A1 GLN 97 HA -0.20 -0.02 0.32 -0.75 4.36 3.71 2no1A1 GLN 97 HB2 -0.10 0.09 0.10 -0.04 2.15 2.20 2no1A1 GLN 97 HB3 -0.09 -0.05 -0.04 -0.04 2.02 1.79 2no1A1 GLN 97 HG2 0.12 0.12 -0.00 -0.04 2.40 2.60 2no1A1 GLN 97 HG3 -0.07 -0.05 -0.05 -0.04 2.39 2.18 2no1A1 GLN 97 HE21 0.23 -0.05 -0.08 -0.04 6.97 7.04 2no1A1 GLN 97 HE22 0.20 0.05 -0.10 -0.04 7.69 7.80 2no1A1 THR 98 H -0.31 0.65 -0.05 -0.55 8.28 8.02 2no1A1 THR 98 HA -0.29 0.01 0.56 -0.75 4.39 3.92 2no1A1 THR 98 HB -0.88 0.00 0.09 -0.04 4.32 3.49 2no1A1 THR 98 HG23 -0.57 0.17 0.15 -0.04 1.22 0.93 2no1A1 TYR 99 H -0.19 0.59 -0.05 -0.55 8.29 8.08 2no1A1 TYR 99 HA -0.17 0.02 0.47 -0.75 4.56 4.12 2no1A1 TYR 99 HB2 -0.21 0.04 0.11 -0.04 3.06 2.96 2no1A1 TYR 99 HB3 -0.41 0.06 0.07 -0.04 2.98 2.66 2no1A1 TYR 99 HD2 -0.10 -0.03 -0.03 -0.04 7.15 6.94 2no1A1 TYR 99 HE2 0.11 0.13 -0.05 -0.04 6.85 7.01 2no1A1 ALA 100 H -0.65 0.53 -0.23 -0.55 8.40 7.50 2no1A1 ALA 100 HA -0.94 -0.00 0.33 -0.75 4.34 2.98 2no1A1 ALA 100 HB3 -1.19 0.03 0.08 -0.04 1.41 0.28 2no1A1 CYS 101 H -0.03 0.49 -0.16 -0.55 8.50 8.25 2no1A1 CYS 101 HA 0.07 -0.01 0.40 -0.75 4.58 4.28 2no1A1 CYS 101 HB2 0.34 0.11 0.16 -0.04 2.97 3.54 2no1A1 CYS 101 HB3 0.67 0.08 0.12 -0.04 2.97 3.80 2no1A1 LEU 102 H 0.30 0.58 0.00 -0.55 8.37 8.71 2no1A1 LEU 102 HA 0.21 0.02 0.50 -0.75 4.35 4.32 2no1A1 LEU 102 HB2 0.35 0.02 0.13 -0.04 1.64 2.09 2no1A1 LEU 102 HB3 0.02 0.09 0.18 -0.04 1.64 1.90 2no1A1 LEU 102 HG 0.14 -0.02 -0.02 -0.04 1.64 1.71 2no1A1 LEU 102 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.69 2no1A1 LEU 102 HD23 0.25 -0.01 0.01 -0.04 0.89 1.10 2no1A1 SER 103 H -0.15 0.60 -0.20 -0.55 8.46 8.16 2no1A1 SER 103 HA -0.11 0.03 0.31 -0.75 4.49 3.97 2no1A1 SER 103 HB2 -0.10 -0.06 0.07 -0.04 3.95 3.82 2no1A1 SER 103 HB3 -0.50 0.02 0.09 -0.04 3.93 3.50 2no1A1 ARG 104 H 0.03 0.40 -0.26 -0.55 8.46 8.09 2no1A1 ARG 104 HA -0.05 0.04 0.50 -0.75 4.34 4.08 2no1A1 ARG 104 HB2 0.13 0.02 0.12 -0.04 1.90 2.13 2no1A1 ARG 104 HB3 -0.01 0.08 0.20 -0.04 1.80 2.02 2no1A1 ARG 104 HG2 -0.17 -0.01 -0.26 -0.04 1.67 1.19 2no1A1 ARG 104 HG3 -0.07 0.06 -0.01 -0.04 1.67 1.61 2no1A1 ARG 104 HD2 -0.05 -0.11 -0.25 -0.04 3.22 2.76 2no1A1 ARG 104 HD3 -0.04 0.09 -0.28 -0.04 3.22 2.96 2no1A1 ILE 105 H -0.09 0.66 -0.01 -0.55 8.25 8.27 2no1A1 ILE 105 HA -0.23 -0.01 0.35 -0.75 4.18 3.54 2no1A1 ILE 105 HB -0.15 0.09 0.18 -0.04 1.89 1.97 2no1A1 ILE 105 HG12 -0.25 -0.04 0.04 -0.04 1.49 1.20 2no1A1 ILE 105 HG13 -0.17 0.07 0.12 -0.04 1.21 1.19 2no1A1 ILE 105 HG23 -0.37 0.00 -0.06 -0.04 0.93 0.46 2no1A1 ILE 105 HD13 -0.31 -0.02 -0.07 -0.04 0.88 0.43 2no1A1 ARG 106 H -0.11 0.57 -0.15 -0.55 8.46 8.21 2no1A1 ARG 106 HA -0.16 0.01 0.39 -0.75 4.34 3.82 2no1A1 ARG 106 HB2 -0.06 -0.00 0.11 -0.04 1.90 1.90 2no1A1 ARG 106 HB3 -0.07 0.11 0.15 -0.04 1.80 1.95 2no1A1 ARG 106 HG2 -0.06 0.01 -0.22 -0.04 1.67 1.36 2no1A1 ARG 106 HG3 -0.06 -0.03 0.01 -0.04 1.67 1.54 2no1A1 ARG 106 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2no1A1 ARG 106 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2no1A1 ALA 107 H -0.11 0.45 -0.19 -0.55 8.40 8.00 2no1A1 ALA 107 HA -0.07 -0.01 0.40 -0.75 4.34 3.90 2no1A1 ALA 107 HB3 -0.10 0.01 0.15 -0.04 1.41 1.44 2no1A1 GLN 108 H -0.20 0.67 -0.01 -0.55 8.47 8.38 2no1A1 GLN 108 HA -0.20 -0.00 0.33 -0.75 4.36 3.74 2no1A1 GLN 108 HB2 -0.37 0.03 0.12 -0.04 2.15 1.89 2no1A1 GLN 108 HB3 -0.66 0.01 -0.01 -0.04 2.02 1.32 2no1A1 GLN 108 HG2 -0.96 -0.03 0.00 -0.04 2.40 1.37 2no1A1 GLN 108 HG3 -0.39 0.11 0.05 -0.04 2.39 2.12 2no1A1 GLN 108 HE21 -0.26 -0.10 0.04 -0.04 6.97 6.61 2no1A1 GLN 108 HE22 -0.38 0.07 -0.04 -0.04 7.69 7.29 2no1A1 LEU 109 H -0.18 0.65 -0.08 -0.55 8.37 8.22 2no1A1 LEU 109 HA -0.07 0.08 0.46 -0.75 4.35 4.07 2no1A1 LEU 109 HB2 -0.22 0.12 0.12 -0.04 1.64 1.62 2no1A1 LEU 109 HB3 -0.15 -0.04 -0.04 -0.04 1.64 1.37 2no1A1 LEU 109 HG -0.30 -0.01 0.03 -0.04 1.64 1.32 2no1A1 LEU 109 HD13 -0.80 -0.02 -0.05 -0.04 0.93 0.02 2no1A1 LEU 109 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 2no1A1 ALA 110 H -0.08 0.48 -0.16 -0.55 8.40 8.09 2no1A1 ALA 110 HA -0.03 0.05 0.49 -0.75 4.34 4.09 2no1A1 ALA 110 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2no1A1 SER 111 H -0.01 0.51 -0.05 -0.55 8.46 8.36 2no1A1 SER 111 HA 0.02 -0.01 0.41 -0.75 4.49 4.16 2no1A1 SER 111 HB2 0.08 0.09 0.04 -0.04 3.95 4.13 2no1A1 SER 111 HB3 0.07 -0.05 0.00 -0.04 3.93 3.91 2no1A1 LEU 112 H 0.04 0.45 -0.28 -0.55 8.37 8.03 2no1A1 LEU 112 HA 0.06 0.03 0.48 -0.75 4.35 4.16 2no1A1 LEU 112 HB2 0.04 0.08 0.20 -0.04 1.64 1.92 2no1A1 LEU 112 HB3 0.03 0.01 -0.03 -0.04 1.64 1.61 2no1A1 LEU 112 HG 0.23 -0.05 -0.02 -0.04 1.64 1.76 2no1A1 LEU 112 HD13 0.07 0.02 -0.04 -0.04 0.93 0.94 2no1A1 LEU 112 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2no1A1 ASN 113 H 0.00 0.46 -0.15 -0.55 8.53 8.30 2no1A1 ASN 113 HA 0.01 0.07 0.45 -0.75 4.76 4.53 2no1A1 ASN 113 HB2 -0.01 0.03 0.15 -0.04 2.88 3.01 2no1A1 ASN 113 HB3 0.00 0.00 0.15 -0.04 2.79 2.90 2no1A1 ASN 113 HD21 -0.01 -0.06 0.00 -0.04 7.03 6.93 2no1A1 ASN 113 HD22 -0.02 -0.08 -0.01 -0.04 7.74 7.59 2no1A1 GLY 114 H 0.01 0.08 -0.60 -0.55 8.43 7.37 2no1A1 GLY 114 HA2 0.01 0.12 0.86 -0.51 4.01 4.48 2no1A1 GLY 114 HA3 0.01 -0.05 0.20 -0.51 4.01 3.66 2no1A1 LYS 115 H 0.02 0.59 0.12 -0.55 8.42 8.60 2no1A1 LYS 115 HA 0.02 0.09 0.70 -0.75 4.32 4.38 2no1A1 LYS 115 HB2 0.04 0.22 0.09 -0.04 1.87 2.18 2no1A1 LYS 115 HB3 0.04 -0.07 0.08 -0.04 1.79 1.80 2no1A1 LYS 115 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 2no1A1 LYS 115 HG3 0.03 -0.05 0.03 -0.04 1.46 1.42 2no1A1 LYS 115 HD2 0.06 0.01 -0.05 -0.04 1.69 1.68 2no1A1 LYS 115 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 2no1A1 LYS 115 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2no1A1 LYS 115 HE3 0.05 0.08 0.04 -0.04 2.99 3.12 2no1A1 LEU 116 H 0.03 0.12 0.11 -0.55 8.37 8.08 2no1A1 LEU 116 HA 0.03 0.05 0.24 -0.75 4.35 3.92 2no1A1 LEU 116 HB2 0.02 0.17 -0.34 -0.04 1.64 1.45 2no1A1 LEU 116 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 2no1A1 LEU 116 HG 0.05 -0.11 -0.17 -0.04 1.64 1.37 2no1A1 LEU 116 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.70 2no1A1 LEU 116 HD23 0.08 0.00 -0.17 -0.04 0.89 0.76 2no1A1 LYS 117 H 0.01 0.07 -0.66 -0.55 8.42 7.30 2no1A1 LYS 117 HA 0.01 0.03 0.48 -0.75 4.32 4.09 2no1A1 ASP 118 H 0.01 0.12 0.18 -0.55 8.40 8.15 2no1A1 ASP 118 HA 0.00 0.05 0.32 -0.75 4.63 4.25 2no1A1 ALA 119 H 0.01 0.37 -0.11 -0.55 8.40 8.13 2no1A1 ALA 119 HA 0.01 0.08 0.64 -0.75 4.34 4.31 2no1A1 ALA 119 HB3 0.03 -0.01 0.00 -0.04 1.41 1.40 2no1A1 GLU 120 H 0.01 0.06 0.01 -0.55 8.60 8.13 2no1A1 GLU 120 HA 0.01 0.12 0.53 -0.75 4.29 4.20 2no1A1 GLU 120 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 2no1A1 GLU 120 HB3 0.00 -0.05 0.08 -0.04 1.99 1.99 2no1A1 GLU 120 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2no1A1 GLU 120 HG3 -0.00 -0.02 0.00 -0.04 2.34 2.28 2no1A1 LYS 121 H 0.03 0.01 -0.06 -0.55 8.42 7.85 2no1A1 LYS 121 HA 0.03 0.30 0.77 -0.75 4.32 4.67 2no1A1 PRO 122 HA 0.11 0.17 0.46 -0.51 4.44 4.68 2no1A1 PRO 122 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 2no1A1 PRO 122 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 2no1A1 PRO 122 HG2 -0.01 0.00 -0.11 -0.04 2.03 1.87 2no1A1 PRO 122 HG3 0.01 0.07 -0.07 -0.04 2.03 2.00 2no1A1 PRO 122 HD2 0.01 0.18 0.06 -0.04 3.68 3.89 2no1A1 PRO 122 HD3 0.02 0.28 -0.53 -0.04 3.65 3.38 2no1A1 VAL 123 H 0.13 0.66 0.33 -0.55 8.24 8.81 2no1A1 VAL 123 HA -0.26 0.24 0.92 -0.75 4.13 4.28 2no1A1 VAL 123 HB -0.73 -0.09 0.07 -0.04 2.12 1.32 2no1A1 VAL 123 HG13 -1.07 -0.02 -0.20 -0.04 0.97 -0.36 2no1A1 VAL 123 HG23 -0.08 0.04 -0.21 -0.04 0.95 0.66 2no1A1 LEU 124 H -0.36 0.85 0.25 -0.55 8.37 8.57 2no1A1 LEU 124 HA -0.12 0.19 0.93 -0.75 4.35 4.59 2no1A1 LEU 124 HB2 -0.11 0.03 -0.09 -0.04 1.64 1.43 2no1A1 LEU 124 HB3 -0.32 -0.01 0.06 -0.04 1.64 1.32 2no1A1 LEU 124 HG 0.10 -0.07 -0.27 -0.04 1.64 1.37 2no1A1 LEU 124 HD13 0.08 0.01 -0.27 -0.04 0.93 0.71 2no1A1 LEU 124 HD23 0.15 0.01 -0.23 -0.04 0.89 0.77 2no1A1 PHE 125 H 0.07 0.81 0.37 -0.55 8.34 9.04 2no1A1 PHE 125 HA -0.16 0.31 0.91 -0.75 4.62 4.93 2no1A1 PHE 125 HB2 -0.01 -0.04 0.13 -0.04 3.15 3.18 2no1A1 PHE 125 HB3 0.00 -0.07 -0.06 -0.04 3.06 2.88 2no1A1 PHE 125 HD2 -0.09 0.09 -0.12 -0.04 7.28 7.13 2no1A1 PHE 125 HE2 -0.47 -0.00 -0.13 -0.04 7.38 6.74 2no1A1 PHE 125 HZ -1.32 0.01 -0.14 -0.04 7.32 5.83 2no1A1 PHE 126 H 0.10 0.69 0.33 -0.55 8.34 8.90 2no1A1 PHE 126 HA 0.09 0.12 0.91 -0.75 4.62 4.98 2no1A1 PHE 126 HB2 0.12 -0.13 0.09 -0.04 3.15 3.18 2no1A1 PHE 126 HB3 0.09 0.24 -0.05 -0.04 3.06 3.30 2no1A1 PHE 126 HD2 0.06 -0.07 -0.16 -0.04 7.28 7.07 2no1A1 PHE 126 HE2 0.01 0.08 -0.08 -0.04 7.38 7.35 2no1A1 PHE 126 HZ -0.01 0.12 -0.07 -0.04 7.32 7.31 2no1A1 GLU 127 H 0.21 0.59 0.22 -0.55 8.60 9.07 2no1A1 GLU 127 HA 0.19 -0.00 0.76 -0.75 4.29 4.48 2no1A1 GLU 127 HB2 0.08 0.06 0.29 -0.04 2.09 2.49 2no1A1 GLU 127 HB3 0.11 -0.11 0.08 -0.04 1.99 2.02 2no1A1 GLU 127 HG2 0.11 -0.03 -0.08 -0.04 2.34 2.30 2no1A1 GLU 127 HG3 0.11 0.14 -0.07 -0.04 2.34 2.48 2no1A1 ARG 128 H 0.24 0.62 0.36 -0.55 8.46 9.14 2no1A1 ARG 128 HA 0.30 0.04 0.40 -0.75 4.34 4.33 2no1A1 ARG 128 HB2 0.19 0.17 0.13 -0.04 1.90 2.36 2no1A1 ARG 128 HB3 0.26 -0.15 0.17 -0.04 1.80 2.04 2no1A1 ARG 128 HG2 0.31 0.08 0.16 -0.04 1.67 2.18 2no1A1 ARG 128 HG3 0.23 -0.05 -0.10 -0.04 1.67 1.71 2no1A1 ARG 128 HD2 0.20 -0.00 -0.02 -0.04 3.22 3.35 2no1A1 ARG 128 HD3 0.48 -0.08 0.03 -0.04 3.22 3.61 2no1A1 SER 129 H 0.28 0.04 0.19 -0.55 8.46 8.42 2no1A1 SER 129 HA 0.08 0.35 0.79 -0.75 4.49 4.96 2no1A1 SER 129 HB2 0.18 0.08 0.10 -0.04 3.95 4.28 2no1A1 SER 129 HB3 0.37 0.17 -0.17 -0.04 3.93 4.25 2no1A1 VAL 130 H -0.20 0.34 0.13 -0.55 8.24 7.96 2no1A1 VAL 130 HA -0.01 0.08 0.53 -0.75 4.13 3.97 2no1A1 VAL 130 HB -0.33 0.02 0.07 -0.04 2.12 1.84 2no1A1 VAL 130 HG13 -0.25 0.04 0.05 -0.04 0.97 0.78 2no1A1 VAL 130 HG23 -0.78 0.03 -0.03 -0.04 0.95 0.14 2no1A1 TYR 131 H -0.31 0.11 -0.29 -0.55 8.29 7.25 2no1A1 TYR 131 HA 0.12 0.13 0.47 -0.75 4.56 4.52 2no1A1 TYR 131 HB2 0.09 -0.00 -0.01 -0.04 3.06 3.09 2no1A1 TYR 131 HB3 -0.26 0.06 -0.02 -0.04 2.98 2.71 2no1A1 TYR 131 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.10 2no1A1 TYR 131 HE2 -0.69 0.07 -0.04 -0.04 6.85 6.15 2no1A1 SER 132 H 0.23 0.11 -0.13 -0.55 8.46 8.12 2no1A1 SER 132 HA -0.11 0.10 0.59 -0.75 4.49 4.32 2no1A1 SER 132 HB2 0.40 -0.00 0.04 -0.04 3.95 4.35 2no1A1 SER 132 HB3 0.52 0.07 0.06 -0.04 3.93 4.54 2no1A1 ASP 133 H 0.18 0.50 -0.16 -0.55 8.40 8.38 2no1A1 ASP 133 HA 0.24 -0.00 0.47 -0.75 4.63 4.58 2no1A1 ASP 133 HB2 0.22 0.17 0.14 -0.04 2.71 3.19 2no1A1 ASP 133 HB3 0.24 0.01 0.01 -0.04 2.70 2.92 2no1A1 ARG 134 H 0.12 0.34 -0.36 -0.55 8.46 8.00 2no1A1 ARG 134 HA 0.21 0.05 0.40 -0.75 4.34 4.25 2no1A1 ARG 134 HB2 -0.59 0.04 0.05 -0.04 1.90 1.36 2no1A1 ARG 134 HB3 -0.43 0.06 0.14 -0.04 1.80 1.53 2no1A1 ARG 134 HG2 -0.88 0.02 -0.34 -0.04 1.67 0.43 2no1A1 ARG 134 HG3 -0.05 -0.04 -0.07 -0.04 1.67 1.47 2no1A1 ARG 134 HD2 -1.08 0.00 -0.04 -0.04 3.22 2.07 2no1A1 ARG 134 HD3 -0.80 -0.00 -0.04 -0.04 3.22 2.34 2no1A1 TYR 135 H 0.01 0.70 0.11 -0.55 8.29 8.56 2no1A1 TYR 135 HA 0.05 0.12 0.39 -0.75 4.56 4.36 2no1A1 TYR 135 HB2 -0.52 0.10 0.04 -0.04 3.06 2.64 2no1A1 TYR 135 HB3 -0.30 0.03 0.01 -0.04 2.98 2.69 2no1A1 TYR 135 HD2 -0.04 0.07 0.06 -0.04 7.15 7.21 2no1A1 TYR 135 HE2 0.29 0.04 0.02 -0.04 6.85 7.16 2no1A1 ILE 136 H 0.00 0.24 -0.18 -0.55 8.25 7.76 2no1A1 ILE 136 HA -0.16 0.23 0.95 -0.75 4.18 4.44 2no1A1 ILE 136 HB -0.11 0.08 0.17 -0.04 1.89 1.99 2no1A1 ILE 136 HG12 -0.19 -0.07 -0.04 -0.04 1.49 1.15 2no1A1 ILE 136 HG13 -0.32 -0.05 -0.04 -0.04 1.21 0.76 2no1A1 ILE 136 HG23 -0.62 -0.01 -0.06 -0.04 0.93 0.19 2no1A1 ILE 136 HD13 -0.10 0.03 -0.34 -0.04 0.88 0.43 2no1A1 PHE 137 H 0.26 0.51 0.09 -0.55 8.34 8.64 2no1A1 PHE 137 HA 0.01 0.07 0.26 -0.75 4.62 4.20 2no1A1 PHE 137 HB2 0.08 0.11 0.22 -0.04 3.15 3.52 2no1A1 PHE 137 HB3 0.09 -0.00 0.01 -0.04 3.06 3.11 2no1A1 PHE 137 HD2 0.14 0.10 -0.06 -0.04 7.28 7.41 2no1A1 PHE 137 HE2 0.25 -0.02 -0.04 -0.04 7.38 7.53 2no1A1 PHE 137 HZ 0.27 -0.02 -0.04 -0.04 7.32 7.48 2no1A1 ALA 138 H 0.12 0.69 0.16 -0.55 8.40 8.82 2no1A1 ALA 138 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 2no1A1 ALA 138 HB3 -0.24 0.03 0.11 -0.04 1.41 1.27 2no1A1 SER 139 H -0.05 0.36 -0.31 -0.55 8.46 7.91 2no1A1 SER 139 HA -1.05 -0.00 0.41 -0.75 4.49 3.09 2no1A1 SER 139 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 2no1A1 SER 139 HB3 -0.05 0.05 -0.23 -0.04 3.93 3.66 2no1A1 ASN 140 H -0.13 0.44 -0.40 -0.55 8.53 7.89 2no1A1 ASN 140 HA -0.12 0.03 0.41 -0.75 4.76 4.32 2no1A1 ASN 140 HB2 -0.15 0.05 0.09 -0.04 2.88 2.83 2no1A1 ASN 140 HB3 -0.13 0.10 0.15 -0.04 2.79 2.87 2no1A1 ASN 140 HD21 -0.07 -0.03 -0.01 -0.04 7.03 6.88 2no1A1 ASN 140 HD22 -0.08 0.02 0.05 -0.04 7.74 7.68 2no1A1 LEU 141 H -0.06 0.49 -0.17 -0.55 8.37 8.09 2no1A1 LEU 141 HA 0.01 0.02 0.41 -0.75 4.35 4.04 2no1A1 LEU 141 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 2no1A1 LEU 141 HB3 0.02 -0.09 -0.13 -0.04 1.64 1.40 2no1A1 LEU 141 HG 0.10 0.14 0.05 -0.04 1.64 1.88 2no1A1 LEU 141 HD13 0.07 -0.04 -0.09 -0.04 0.93 0.84 2no1A1 LEU 141 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.92 2no1A1 TYR 142 H -0.23 0.61 -0.09 -0.55 8.29 8.03 2no1A1 TYR 142 HA -0.22 0.04 0.61 -0.75 4.56 4.23 2no1A1 TYR 142 HB2 -0.91 -0.07 0.07 -0.04 3.06 2.11 2no1A1 TYR 142 HB3 -1.18 0.15 0.18 -0.04 2.98 2.09 2no1A1 TYR 142 HD2 -0.41 0.07 -0.09 -0.04 7.15 6.68 2no1A1 TYR 142 HE2 0.01 -0.07 -0.11 -0.04 6.85 6.65 2no1A1 GLU 143 H -0.26 0.69 -0.04 -0.55 8.60 8.44 2no1A1 GLU 143 HA -0.40 -0.00 0.38 -0.75 4.29 3.52 2no1A1 GLU 143 HB2 -0.13 0.08 0.18 -0.04 2.09 2.18 2no1A1 GLU 143 HB3 -0.12 -0.05 0.07 -0.04 1.99 1.85 2no1A1 GLU 143 HG2 -0.11 -0.05 0.04 -0.04 2.34 2.18 2no1A1 GLU 143 HG3 -0.13 0.09 0.06 -0.04 2.34 2.32 2no1A1 SER 144 H -0.13 0.43 -0.29 -0.55 8.46 7.92 2no1A1 SER 144 HA -0.07 0.12 0.57 -0.75 4.49 4.35 2no1A1 SER 144 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2no1A1 SER 144 HB3 0.01 -0.05 0.15 -0.04 3.93 3.99 2no1A1 GLU 145 H -0.22 0.59 -0.48 -0.55 8.60 7.94 2no1A1 GLU 145 HA -0.15 0.12 0.33 -0.75 4.29 3.84 2no1A1 GLU 145 HB2 -0.06 0.15 0.03 -0.04 2.09 2.17 2no1A1 GLU 145 HB3 -0.07 -0.11 0.18 -0.04 1.99 1.96 2no1A1 GLU 145 HG2 -0.17 0.02 0.04 -0.04 2.34 2.19 2no1A1 GLU 145 HG3 -0.13 0.08 -0.20 -0.04 2.34 2.05 2no1A1 SER 146 H -0.05 0.52 -0.24 -0.55 8.46 8.15 2no1A1 SER 146 HA -0.01 0.07 0.66 -0.75 4.49 4.45 2no1A1 SER 146 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 2no1A1 SER 146 HB3 0.02 -0.04 -0.16 -0.04 3.93 3.71 2no1A1 MET 147 H 0.00 0.33 -0.15 -0.55 8.47 8.10 2no1A1 MET 147 HA 0.08 0.12 0.58 -0.75 4.52 4.54 2no1A1 MET 147 HB2 0.15 0.00 -0.09 -0.04 2.15 2.17 2no1A1 MET 147 HB3 0.26 -0.03 -0.12 -0.04 2.03 2.10 2no1A1 MET 147 HG2 0.19 -0.04 -0.03 -0.04 2.63 2.71 2no1A1 MET 147 HG3 0.10 -0.01 -0.32 -0.04 2.56 2.30 2no1A1 MET 147 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 2no1A1 ASN 148 H 0.07 0.07 0.07 -0.55 8.53 8.19 2no1A1 ASN 148 HA 0.10 0.29 0.64 -0.75 4.76 5.03 2no1A1 ASN 148 HB2 0.04 -0.02 0.20 -0.04 2.88 3.06 2no1A1 ASN 148 HB3 0.02 0.17 0.07 -0.04 2.79 3.01 2no1A1 ASN 148 HD21 -0.04 0.02 0.05 -0.04 7.03 7.01 2no1A1 ASN 148 HD22 -0.02 0.13 0.05 -0.04 7.74 7.86 2no1A1 GLU 149 H 0.13 0.22 0.17 -0.55 8.60 8.57 2no1A1 GLU 149 HA 0.35 0.15 0.29 -0.75 4.29 4.32 2no1A1 GLU 149 HB2 0.10 -0.03 0.14 -0.04 2.09 2.25 2no1A1 GLU 149 HB3 0.12 0.05 -0.00 -0.04 1.99 2.12 2no1A1 GLU 149 HG2 0.15 -0.00 0.10 -0.04 2.34 2.56 2no1A1 GLU 149 HG3 0.12 0.05 0.05 -0.04 2.34 2.52 2no1A1 THR 150 H 0.06 0.08 -0.12 -0.55 8.28 7.75 2no1A1 THR 150 HA 0.01 0.13 0.44 -0.75 4.39 4.22 2no1A1 THR 150 HB -0.04 -0.04 0.08 -0.04 4.32 4.29 2no1A1 THR 150 HG23 -0.06 0.03 -0.06 -0.04 1.22 1.08 2no1A1 GLU 151 H 0.00 0.05 -0.16 -0.55 8.60 7.94 2no1A1 GLU 151 HA -0.27 0.07 0.44 -0.75 4.29 3.77 2no1A1 GLU 151 HB2 0.12 0.02 0.08 -0.04 2.09 2.27 2no1A1 GLU 151 HB3 0.19 0.00 0.01 -0.04 1.99 2.15 2no1A1 GLU 151 HG2 -0.45 0.04 0.05 -0.04 2.34 1.95 2no1A1 GLU 151 HG3 -0.14 -0.05 0.07 -0.04 2.34 2.18 2no1A1 TRP 152 H 0.30 0.52 -0.34 -0.55 7.97 7.91 2no1A1 TRP 152 HA 0.09 0.01 0.38 -0.75 4.62 4.34 2no1A1 TRP 152 HB2 -0.01 0.01 -0.04 -0.04 3.23 3.14 2no1A1 TRP 152 HB3 -0.23 0.07 0.05 -0.04 3.23 3.08 2no1A1 TRP 152 HD1 -1.05 0.01 -0.07 -0.04 7.22 6.07 2no1A1 TRP 152 HE1 -0.39 0.03 -0.05 -0.04 10.20 9.74 2no1A1 TRP 152 HE3 -0.08 -0.04 -0.05 -0.04 7.59 7.38 2no1A1 TRP 152 HZ2 -0.09 0.04 -0.03 -0.04 7.44 7.31 2no1A1 TRP 152 HZ3 -0.27 -0.06 -0.16 -0.04 7.13 6.60 2no1A1 TRP 152 HH2 -0.18 0.09 -0.08 -0.04 7.19 6.99 2no1A1 THR 153 H 0.06 0.57 -0.08 -0.55 8.28 8.28 2no1A1 THR 153 HA -0.23 0.03 0.52 -0.75 4.39 3.95 2no1A1 THR 153 HB -0.01 0.04 0.18 -0.04 4.32 4.49 2no1A1 THR 153 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2no1A1 ILE 154 H 0.04 0.70 -0.01 -0.55 8.25 8.42 2no1A1 ILE 154 HA 0.06 0.02 0.40 -0.75 4.18 3.92 2no1A1 ILE 154 HB -0.01 0.04 0.15 -0.04 1.89 2.03 2no1A1 ILE 154 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 2no1A1 ILE 154 HG13 -0.03 0.04 0.06 -0.04 1.21 1.25 2no1A1 ILE 154 HG23 0.20 -0.01 -0.11 -0.04 0.93 0.97 2no1A1 ILE 154 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.60 2no1A1 TYR 155 H 0.40 0.58 -0.18 -0.55 8.29 8.55 2no1A1 TYR 155 HA 0.32 -0.01 0.35 -0.75 4.56 4.47 2no1A1 TYR 155 HB2 0.38 -0.00 0.10 -0.04 3.06 3.50 2no1A1 TYR 155 HB3 0.20 0.11 0.14 -0.04 2.98 3.39 2no1A1 TYR 155 HD2 -0.14 0.04 -0.14 -0.04 7.15 6.87 2no1A1 TYR 155 HE2 0.04 0.02 -0.22 -0.04 6.85 6.65 2no1A1 GLN 156 H -0.14 0.56 -0.12 -0.55 8.47 8.22 2no1A1 GLN 156 HA -0.25 -0.04 0.37 -0.75 4.36 3.69 2no1A1 GLN 156 HB2 -0.42 0.10 0.15 -0.04 2.15 1.95 2no1A1 GLN 156 HB3 -0.37 -0.05 0.03 -0.04 2.02 1.59 2no1A1 GLN 156 HG2 -1.12 -0.09 0.01 -0.04 2.40 1.16 2no1A1 GLN 156 HG3 -1.51 0.24 0.12 -0.04 2.39 1.20 2no1A1 GLN 156 HE21 -0.88 -0.04 -0.10 -0.04 6.97 5.92 2no1A1 GLN 156 HE22 -1.40 0.16 -0.32 -0.04 7.69 6.09 2no1A1 ASP 157 H -0.04 0.68 -0.11 -0.55 8.40 8.38 2no1A1 ASP 157 HA 0.01 -0.00 0.46 -0.75 4.63 4.34 2no1A1 ASP 157 HB2 -0.01 0.07 0.11 -0.04 2.71 2.85 2no1A1 ASP 157 HB3 0.07 0.08 0.15 -0.04 2.70 2.95 2no1A1 TRP 158 H 0.24 0.64 -0.10 -0.55 7.97 8.21 2no1A1 TRP 158 HA 0.08 0.01 0.45 -0.75 4.62 4.41 2no1A1 TRP 158 HB2 0.02 -0.01 0.10 -0.04 3.23 3.30 2no1A1 TRP 158 HB3 -0.07 0.12 0.20 -0.04 3.23 3.43 2no1A1 TRP 158 HD1 0.07 0.01 0.02 -0.04 7.22 7.28 2no1A1 TRP 158 HE1 0.12 0.02 -0.02 -0.04 10.20 10.28 2no1A1 TRP 158 HE3 -0.44 0.11 0.03 -0.04 7.59 7.25 2no1A1 TRP 158 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 2no1A1 TRP 158 HZ3 -0.18 -0.02 0.04 -0.04 7.13 6.93 2no1A1 TRP 158 HH2 -0.08 -0.17 0.06 -0.04 7.19 6.95 2no1A1 HIS 159 H 0.02 0.70 -0.00 -0.55 8.41 8.58 2no1A1 HIS 159 HA -0.76 -0.02 0.42 -0.75 4.63 3.51 2no1A1 HIS 159 HB2 -0.58 0.06 0.11 -0.04 3.26 2.82 2no1A1 HIS 159 HB3 -0.24 0.05 0.15 -0.04 3.20 3.11 2no1A1 HIS 159 HD2 -0.14 -0.03 -0.00 -0.04 6.97 6.76 2no1A1 HIS 159 HE1 -0.01 -0.05 -0.14 -0.04 7.75 7.51 2no1A1 ASP 160 H 0.04 0.73 -0.05 -0.55 8.40 8.58 2no1A1 ASP 160 HA 0.14 -0.03 0.45 -0.75 4.63 4.43 2no1A1 ASP 160 HB2 0.04 0.16 0.19 -0.04 2.71 3.07 2no1A1 ASP 160 HB3 0.03 -0.03 -0.04 -0.04 2.70 2.61 2no1A1 TRP 161 H 0.15 0.49 -0.20 -0.55 7.97 7.87 2no1A1 TRP 161 HA -0.09 0.01 0.41 -0.75 4.62 4.20 2no1A1 TRP 161 HB2 -0.05 0.03 0.14 -0.04 3.23 3.31 2no1A1 TRP 161 HB3 -0.10 0.06 0.19 -0.04 3.23 3.34 2no1A1 TRP 161 HD1 -0.05 -0.01 0.01 -0.04 7.22 7.14 2no1A1 TRP 161 HE1 -0.05 0.00 -0.02 -0.04 10.20 10.09 2no1A1 TRP 161 HE3 -0.10 0.04 -0.10 -0.04 7.59 7.39 2no1A1 TRP 161 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.33 2no1A1 TRP 161 HZ3 0.07 -0.02 -0.04 -0.04 7.13 7.10 2no1A1 TRP 161 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.12 2no1A1 MET 162 H -0.23 0.74 0.05 -0.55 8.47 8.48 2no1A1 MET 162 HA -0.39 0.00 0.39 -0.75 4.52 3.77 2no1A1 MET 162 HB2 -0.72 0.05 0.14 -0.04 2.15 1.58 2no1A1 MET 162 HB3 -0.37 -0.05 0.01 -0.04 2.03 1.59 2no1A1 MET 162 HG2 -1.07 0.23 0.08 -0.04 2.63 1.83 2no1A1 MET 162 HG3 -1.93 -0.09 -0.04 -0.04 2.56 0.45 2no1A1 MET 162 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 2no1A1 ASN 163 H -0.26 0.60 -0.21 -0.55 8.53 8.12 2no1A1 ASN 164 H -0.18 0.55 -0.02 -0.55 8.53 8.33 2no1A1 ASN 164 HA -0.10 0.04 0.50 -0.75 4.76 4.45 2no1A1 ASN 164 HB2 -0.26 0.05 0.12 -0.04 2.88 2.75 2no1A1 ASN 164 HB3 -0.15 -0.04 0.08 -0.04 2.79 2.64 2no1A1 ASN 164 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.90 2no1A1 ASN 164 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.64 2no1A1 GLN 165 H -0.69 0.43 -0.21 -0.55 8.47 7.46 2no1A1 GLN 165 HA -0.62 0.04 0.67 -0.75 4.36 3.71 2no1A1 GLN 165 HB2 -1.24 0.12 0.15 -0.04 2.15 1.14 2no1A1 GLN 165 HB3 -1.49 -0.06 0.00 -0.04 2.02 0.43 2no1A1 GLN 165 HG2 -2.05 0.22 0.03 -0.04 2.40 0.56 2no1A1 GLN 165 HG3 -2.38 -0.10 -0.03 -0.04 2.39 -0.15 2no1A1 GLN 165 HE21 -0.26 -0.03 -0.04 -0.04 6.97 6.60 2no1A1 GLN 165 HE22 -0.84 0.00 -0.08 -0.04 7.69 6.74 2no1A1 PHE 166 H -0.32 0.43 -0.08 -0.55 8.34 7.82 2no1A1 PHE 166 HA -0.14 0.22 0.69 -0.75 4.62 4.63 2no1A1 PHE 166 HB2 -0.21 0.00 0.09 -0.04 3.15 2.99 2no1A1 PHE 166 HB3 -0.14 -0.04 0.06 -0.04 3.06 2.90 2no1A1 PHE 166 HD2 -0.19 0.06 -0.01 -0.04 7.28 7.10 2no1A1 PHE 166 HE2 -0.10 -0.04 -0.04 -0.04 7.38 7.17 2no1A1 PHE 166 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.15 2no1A1 SER 169 HA 0.01 0.05 0.30 -0.75 4.49 4.10 2no1A1 SER 169 HB2 0.06 0.06 -0.89 -0.04 3.95 3.14 2no1A1 SER 169 HB3 0.03 -0.03 -0.18 -0.04 3.93 3.71 2no1A1 LEU 170 H 0.03 0.38 0.58 -0.55 8.37 8.81 2no1A1 LEU 170 HA 0.16 0.19 0.72 -0.75 4.35 4.67 2no1A1 LEU 170 HB2 -0.00 -0.00 0.08 -0.04 1.64 1.67 2no1A1 LEU 170 HB3 0.05 -0.16 0.12 -0.04 1.64 1.61 2no1A1 LEU 170 HG -0.02 0.16 0.04 -0.04 1.64 1.77 2no1A1 LEU 170 HD13 -0.17 -0.05 0.03 -0.04 0.93 0.70 2no1A1 LEU 170 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.67 2no1A1 GLU 171 H 0.01 0.21 -0.31 -0.55 8.60 7.96 2no1A1 GLU 171 HA 0.13 -0.16 0.25 -0.75 4.29 3.76 2no1A1 GLU 171 HB2 -0.14 0.11 0.01 -0.04 2.09 2.03 2no1A1 GLU 171 HB3 -0.46 0.04 -0.05 -0.04 1.99 1.47 2no1A1 GLU 171 HG2 -0.19 -0.12 -0.05 -0.04 2.34 1.94 2no1A1 GLU 171 HG3 -0.12 0.13 -0.07 -0.04 2.34 2.24 2no1A1 LEU 172 H 0.48 -0.06 0.17 -0.55 8.37 8.41 2no1A1 LEU 172 HA 0.11 0.15 0.69 -0.75 4.35 4.55 2no1A1 LEU 172 HB2 0.30 -0.05 0.07 -0.04 1.64 1.91 2no1A1 LEU 172 HB3 0.18 0.08 0.08 -0.04 1.64 1.94 2no1A1 LEU 172 HG 0.53 -0.02 0.08 -0.04 1.64 2.18 2no1A1 LEU 172 HD13 0.43 -0.05 -0.01 -0.04 0.93 1.25 2no1A1 LEU 172 HD23 0.29 0.01 -0.08 -0.04 0.89 1.07 2no1A1 ASP 173 H -0.00 0.61 0.45 -0.55 8.40 8.91 2no1A1 ASP 173 HA 0.03 0.11 0.73 -0.75 4.63 4.75 2no1A1 ASP 173 HB2 -0.09 0.00 0.13 -0.04 2.71 2.71 2no1A1 ASP 173 HB3 -0.08 0.03 0.12 -0.04 2.70 2.72 2no1A1 GLY 174 H 0.05 0.24 0.25 -0.55 8.43 8.42 2no1A1 GLY 174 HA2 0.14 0.30 0.48 -0.51 4.01 4.42 2no1A1 GLY 174 HA3 0.16 0.01 0.30 -0.51 4.01 3.96 2no1A1 ILE 175 H 0.22 0.64 0.30 -0.55 8.25 8.86 2no1A1 ILE 175 HA 0.08 0.14 0.96 -0.75 4.18 4.61 2no1A1 ILE 175 HB -0.15 0.09 0.04 -0.04 1.89 1.82 2no1A1 ILE 175 HG12 0.05 -0.09 -0.05 -0.04 1.49 1.36 2no1A1 ILE 175 HG13 0.01 0.03 -0.45 -0.04 1.21 0.76 2no1A1 ILE 175 HG23 -0.20 -0.04 -0.28 -0.04 0.93 0.38 2no1A1 ILE 175 HD13 -0.35 -0.00 -0.12 -0.04 0.88 0.36 2no1A1 ILE 176 H 0.07 0.74 0.30 -0.55 8.25 8.82 2no1A1 ILE 176 HA -0.20 0.25 1.04 -0.75 4.18 4.52 2no1A1 ILE 176 HB 0.09 -0.05 0.15 -0.04 1.89 2.04 2no1A1 ILE 176 HG12 -0.18 0.05 -0.09 -0.04 1.49 1.23 2no1A1 ILE 176 HG13 0.15 -0.02 -0.25 -0.04 1.21 1.05 2no1A1 ILE 176 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 2no1A1 ILE 176 HD13 0.18 -0.00 -0.12 -0.04 0.88 0.90 2no1A1 TYR 177 H -0.04 1.02 0.33 -0.55 8.29 9.05 2no1A1 TYR 177 HA -0.05 0.07 0.80 -0.75 4.56 4.62 2no1A1 TYR 177 HB2 -0.16 0.02 -0.12 -0.04 3.06 2.75 2no1A1 TYR 177 HB3 -0.15 0.06 0.04 -0.04 2.98 2.89 2no1A1 TYR 177 HD2 -0.08 0.12 -0.25 -0.04 7.15 6.91 2no1A1 TYR 177 HE2 -0.12 -0.05 -0.16 -0.04 6.85 6.48 2no1A1 LEU 178 H 0.11 0.78 0.33 -0.55 8.37 9.05 2no1A1 LEU 178 HA -0.26 0.22 0.85 -0.75 4.35 4.40 2no1A1 LEU 178 HB2 -0.02 -0.09 0.09 -0.04 1.64 1.59 2no1A1 LEU 178 HB3 -0.14 0.02 -0.15 -0.04 1.64 1.33 2no1A1 LEU 178 HG 0.00 0.04 -0.09 -0.04 1.64 1.55 2no1A1 LEU 178 HD13 0.01 -0.04 -0.26 -0.04 0.93 0.61 2no1A1 LEU 178 HD23 -0.34 0.02 -0.24 -0.04 0.89 0.29 2no1A1 GLN 179 H -0.39 0.82 0.33 -0.55 8.47 8.68 2no1A1 GLN 179 HA -0.38 0.03 0.57 -0.75 4.36 3.83 2no1A1 GLN 179 HB2 -1.06 0.05 -0.12 -0.04 2.15 0.98 2no1A1 GLN 179 HB3 -0.36 0.01 0.02 -0.04 2.02 1.65 2no1A1 GLN 179 HG2 -0.06 -0.05 -0.21 -0.04 2.40 2.04 2no1A1 GLN 179 HG3 -0.13 0.01 -0.08 -0.04 2.39 2.15 2no1A1 GLN 179 HE21 -0.02 0.05 -0.08 -0.04 6.97 6.89 2no1A1 GLN 179 HE22 0.04 -0.02 -0.08 -0.04 7.69 7.59 2no1A1 ALA 180 H -0.03 0.33 0.25 -0.55 8.40 8.40 2no1A1 ALA 180 HA -0.06 0.03 0.64 -0.75 4.34 4.20 2no1A1 ALA 180 HB3 -0.03 0.03 -0.09 -0.04 1.41 1.29 2no1A1 THR 181 H -0.07 0.11 0.14 -0.55 8.28 7.92 2no1A1 THR 181 HA -0.33 0.22 0.60 -0.75 4.39 4.13 2no1A1 THR 181 HB -0.12 0.03 0.15 -0.04 4.32 4.34 2no1A1 THR 181 HG23 -0.06 0.04 0.06 -0.04 1.22 1.22 2no1A1 PRO 182 HA -0.08 0.10 0.45 -0.51 4.44 4.40 2no1A1 PRO 182 HB2 -0.08 0.04 -0.04 -0.04 2.28 2.16 2no1A1 PRO 182 HB3 -0.10 0.03 -0.07 -0.04 2.02 1.85 2no1A1 PRO 182 HG2 -0.17 0.07 0.10 -0.04 2.03 1.99 2no1A1 PRO 182 HG3 -0.28 0.09 0.08 -0.04 2.03 1.88 2no1A1 PRO 182 HD2 -0.36 0.09 0.26 -0.04 3.68 3.64 2no1A1 PRO 182 HD3 -1.00 0.22 0.20 -0.04 3.65 3.03 2no1A1 GLU 183 H -0.07 0.12 -0.21 -0.55 8.60 7.90 2no1A1 GLU 183 HA -0.01 0.10 0.42 -0.75 4.29 4.06 2no1A1 GLU 183 HB2 -0.04 -0.06 0.06 -0.04 2.09 2.02 2no1A1 GLU 183 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.97 2no1A1 GLU 183 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 2no1A1 GLU 183 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 2no1A1 THR 184 H -0.03 0.01 -0.21 -0.55 8.28 7.50 2no1A1 THR 184 HA 0.06 0.08 0.49 -0.75 4.39 4.27 2no1A1 THR 184 HB -0.01 -0.01 0.15 -0.04 4.32 4.40 2no1A1 THR 184 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 2no1A1 CYS 185 H 0.00 0.50 -0.20 -0.55 8.50 8.25 2no1A1 CYS 185 HA 0.05 0.13 0.23 -0.75 4.58 4.24 2no1A1 CYS 185 HB2 0.02 -0.00 0.08 -0.04 2.97 3.03 2no1A1 CYS 185 HB3 0.06 0.20 -0.03 -0.04 2.97 3.16 2no1A1 LEU 186 H 0.04 0.59 -0.14 -0.55 8.37 8.31 2no1A1 LEU 186 HA 0.06 0.03 0.39 -0.75 4.35 4.07 2no1A1 LEU 186 HB2 0.03 -0.01 0.10 -0.04 1.64 1.71 2no1A1 LEU 186 HB3 0.04 0.06 0.13 -0.04 1.64 1.82 2no1A1 LEU 186 HG 0.04 0.02 -0.12 -0.04 1.64 1.54 2no1A1 LEU 186 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 2no1A1 LEU 186 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 2no1A1 HIS 187 H 0.14 0.49 -0.21 -0.55 8.41 8.29 2no1A1 HIS 187 HA 0.05 0.02 0.49 -0.75 4.63 4.45 2no1A1 HIS 187 HB2 0.01 -0.00 0.14 -0.04 3.26 3.37 2no1A1 HIS 187 HB3 0.03 0.15 0.21 -0.04 3.20 3.55 2no1A1 HIS 187 HD2 0.03 0.00 0.05 -0.04 6.97 7.01 2no1A1 HIS 187 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.72 2no1A1 ARG 188 H 0.08 0.60 -0.07 -0.55 8.46 8.52 2no1A1 ARG 188 HA -0.11 -0.03 0.32 -0.75 4.34 3.77 2no1A1 ARG 188 HB2 0.05 0.15 0.15 -0.04 1.90 2.20 2no1A1 ARG 188 HB3 0.02 -0.13 0.07 -0.04 1.80 1.72 2no1A1 ARG 188 HG2 0.03 -0.10 0.00 -0.04 1.67 1.56 2no1A1 ARG 188 HG3 0.10 0.15 0.06 -0.04 1.67 1.93 2no1A1 ARG 188 HD2 0.06 0.07 -0.09 -0.04 3.22 3.21 2no1A1 ARG 188 HD3 0.06 -0.10 -0.10 -0.04 3.22 3.04 2no1A1 ILE 189 H 0.05 0.55 -0.27 -0.55 8.25 8.03 2no1A1 ILE 189 HA 0.02 -0.09 0.49 -0.75 4.18 3.86 2no1A1 ILE 189 HB 0.06 0.21 0.11 -0.04 1.89 2.23 2no1A1 ILE 189 HG12 0.06 -0.16 -0.07 -0.04 1.49 1.28 2no1A1 ILE 189 HG13 0.06 0.14 -0.10 -0.04 1.21 1.27 2no1A1 ILE 189 HG23 0.02 0.00 -0.22 -0.04 0.93 0.69 2no1A1 ILE 189 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2no1A1 TYR 190 H 0.12 0.40 -0.22 -0.55 8.29 8.05 2no1A1 TYR 190 HA -0.03 0.02 0.47 -0.75 4.56 4.26 2no1A1 TYR 190 HB2 -0.01 0.01 0.15 -0.04 3.06 3.16 2no1A1 TYR 190 HB3 -0.06 0.20 0.25 -0.04 2.98 3.33 2no1A1 TYR 190 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.06 2no1A1 TYR 190 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.77 2no1A1 LEU 191 H -0.09 0.51 0.03 -0.55 8.37 8.27 2no1A1 LEU 191 HA -0.22 0.02 0.35 -0.75 4.35 3.75 2no1A1 LEU 191 HB2 -0.12 0.04 0.11 -0.04 1.64 1.63 2no1A1 LEU 191 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.45 2no1A1 LEU 191 HG -0.55 0.14 -0.07 -0.04 1.64 1.12 2no1A1 LEU 191 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.72 2no1A1 LEU 191 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 2no1A1 ARG 192 H -0.07 0.55 -0.24 -0.55 8.46 8.15 2no1A1 ARG 192 HA -0.06 0.02 0.35 -0.75 4.34 3.89 2no1A1 ARG 192 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 2no1A1 ARG 192 HB3 -0.02 0.06 0.16 -0.04 1.80 1.96 2no1A1 ARG 192 HG2 -0.02 -0.09 -0.23 -0.04 1.67 1.29 2no1A1 ARG 192 HG3 -0.02 0.03 0.02 -0.04 1.67 1.65 2no1A1 ARG 192 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2no1A1 ARG 192 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2no1A1 GLY 193 H -0.09 0.48 -0.18 -0.55 8.43 8.09 2no1A1 GLY 193 HA2 -0.12 0.07 0.22 -0.51 4.01 3.68 2no1A1 GLY 193 HA3 -0.12 0.08 0.31 -0.51 4.01 3.77 2no1A1 ARG 194 H -0.02 0.08 -0.14 -0.55 8.46 7.83 2no1A1 ARG 194 HA -0.00 0.10 0.58 -0.75 4.34 4.26 2no1A1 ARG 194 HB2 0.02 0.05 0.05 -0.04 1.90 1.98 2no1A1 ARG 194 HB3 0.02 -0.10 0.02 -0.04 1.80 1.70 2no1A1 ARG 194 HG2 0.05 -0.14 -0.04 -0.04 1.67 1.50 2no1A1 ARG 194 HG3 0.03 0.09 0.03 -0.04 1.67 1.78 2no1A1 ARG 194 HD2 0.09 -0.02 -0.05 -0.04 3.22 3.20 2no1A1 ARG 194 HD3 0.11 -0.02 -0.06 -0.04 3.22 3.21 2no1A1 ASN 195 H 0.00 0.16 0.19 -0.55 8.53 8.34 2no1A1 ASN 195 HA -0.01 0.16 0.20 -0.75 4.76 4.36 2no1A1 ASN 195 HB2 0.01 -0.05 0.18 -0.04 2.88 2.98 2no1A1 ASN 195 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 2no1A1 ASN 195 HD21 -0.01 0.04 0.05 -0.04 7.03 7.07 2no1A1 ASN 195 HD22 -0.00 -0.03 0.07 -0.04 7.74 7.73 2no1A1 GLU 196 H 0.04 0.06 -0.09 -0.55 8.60 8.06 2no1A1 GLU 196 HA 0.02 0.15 0.33 -0.75 4.29 4.04 2no1A1 GLU 196 HB2 0.22 0.05 -0.09 -0.04 2.09 2.22 2no1A1 GLU 196 HB3 0.08 0.00 0.04 -0.04 1.99 2.08 2no1A1 GLU 196 HG2 0.12 0.01 -0.13 -0.04 2.34 2.30 2no1A1 GLU 196 HG3 0.17 -0.06 -0.16 -0.04 2.34 2.25 2no1A1 GLU 197 H -0.03 0.28 -0.62 -0.55 8.60 7.68 2no1A1 GLU 197 HA -0.46 0.17 0.76 -0.75 4.29 4.00 2no1A1 GLU 197 HB2 -0.04 0.14 -0.02 -0.04 2.09 2.13 2no1A1 GLU 197 HB3 -0.11 -0.02 0.08 -0.04 1.99 1.90 2no1A1 GLU 197 HG2 -0.05 0.02 -0.10 -0.04 2.34 2.17 2no1A1 GLU 197 HG3 0.05 -0.12 -0.20 -0.04 2.34 2.03 2no1A1 GLN 198 H -0.05 0.41 -0.20 -0.55 8.47 8.07 2no1A1 GLN 198 HA -0.01 0.08 0.19 -0.75 4.36 3.87 2no1A1 GLN 198 HB2 -0.00 0.04 0.08 -0.04 2.15 2.22 2no1A1 GLN 198 HB3 0.03 -0.02 0.08 -0.04 2.02 2.08 2no1A1 GLN 198 HG2 -0.02 0.15 -0.01 -0.04 2.40 2.49 2no1A1 GLN 198 HG3 -0.00 -0.02 -0.06 -0.04 2.39 2.26 2no1A1 GLN 198 HE21 -0.02 0.27 -0.12 -0.04 6.97 7.07 2no1A1 GLN 198 HE22 -0.02 0.47 -0.13 -0.04 7.69 7.97 2no1A1 GLY 199 H -0.09 0.11 -0.35 -0.55 8.43 7.56 2no1A1 GLY 199 HA2 -0.03 0.16 0.68 -0.51 4.01 4.30 2no1A1 GLY 199 HA3 -0.05 0.00 0.27 -0.51 4.01 3.72 2no1A1 ILE 200 H -0.12 0.42 -0.31 -0.55 8.25 7.70 2no1A1 ILE 200 HA -0.15 0.10 0.47 -0.75 4.18 3.84 2no1A1 ILE 200 HB -0.09 0.13 0.13 -0.04 1.89 2.03 2no1A1 ILE 200 HG12 -0.44 -0.02 0.01 -0.04 1.49 1.00 2no1A1 ILE 200 HG13 -0.56 -0.01 -0.03 -0.04 1.21 0.58 2no1A1 ILE 200 HG23 0.13 -0.05 -0.16 -0.04 0.93 0.80 2no1A1 ILE 200 HD13 -0.47 -0.01 0.03 -0.04 0.88 0.39 2no1A1 PRO 201 HA 0.02 0.26 0.77 -0.51 4.44 4.97 2no1A1 PRO 201 HB2 0.03 -0.14 0.09 -0.04 2.28 2.22 2no1A1 PRO 201 HB3 0.01 0.17 0.10 -0.04 2.02 2.27 2no1A1 PRO 201 HG2 0.10 -0.31 0.05 -0.04 2.03 1.82 2no1A1 PRO 201 HG3 0.03 0.14 0.09 -0.04 2.03 2.25 2no1A1 PRO 201 HD2 -0.02 -0.00 0.25 -0.04 3.68 3.87 2no1A1 PRO 201 HD3 -0.05 0.38 0.30 -0.04 3.65 4.24 2no1A1 LEU 202 H 0.02 0.23 0.17 -0.55 8.37 8.25 2no1A1 LEU 202 HA 0.02 0.10 0.31 -0.75 4.35 4.02 2no1A1 LEU 202 HB2 0.01 0.09 0.13 -0.04 1.64 1.83 2no1A1 LEU 202 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 2no1A1 LEU 202 HG -0.01 -0.03 -0.16 -0.04 1.64 1.39 2no1A1 LEU 202 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.73 2no1A1 LEU 202 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2no1A1 GLU 203 H 0.04 0.14 -0.17 -0.55 8.60 8.06 2no1A1 GLU 203 HA 0.01 0.05 0.37 -0.75 4.29 3.97 2no1A1 GLU 203 HB2 0.06 0.05 -0.03 -0.04 2.09 2.13 2no1A1 GLU 203 HB3 0.05 0.07 0.02 -0.04 1.99 2.08 2no1A1 GLU 203 HG2 0.03 0.09 0.02 -0.04 2.34 2.45 2no1A1 GLU 203 HG3 0.03 -0.03 0.04 -0.04 2.34 2.33 2no1A1 TYR 204 H 0.16 0.30 -0.27 -0.55 8.29 7.93 2no1A1 TYR 204 HA 0.01 0.11 0.64 -0.75 4.56 4.56 2no1A1 TYR 204 HB2 0.03 0.03 0.11 -0.04 3.06 3.18 2no1A1 TYR 204 HB3 0.02 0.14 0.12 -0.04 2.98 3.22 2no1A1 TYR 204 HD2 0.06 0.02 -0.06 -0.04 7.15 7.13 2no1A1 TYR 204 HE2 0.18 -0.01 -0.06 -0.04 6.85 6.93 2no1A1 LEU 205 H 0.11 0.40 -0.06 -0.55 8.37 8.27 2no1A1 LEU 205 HA -0.05 0.00 0.50 -0.75 4.35 4.05 2no1A1 LEU 205 HB2 0.01 0.14 0.14 -0.04 1.64 1.89 2no1A1 LEU 205 HB3 0.00 -0.08 0.05 -0.04 1.64 1.57 2no1A1 LEU 205 HG 0.13 0.07 -0.04 -0.04 1.64 1.76 2no1A1 LEU 205 HD13 0.05 0.01 -0.10 -0.04 0.93 0.85 2no1A1 LEU 205 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 2no1A1 GLU 206 H -0.07 0.61 -0.07 -0.55 8.60 8.52 2no1A1 GLU 206 HA -0.29 -0.02 0.55 -0.75 4.29 3.77 2no1A1 GLU 206 HB2 -0.16 -0.05 0.10 -0.04 2.09 1.93 2no1A1 GLU 206 HB3 -0.09 0.07 0.17 -0.04 1.99 2.10 2no1A1 GLU 206 HG2 -0.18 0.10 -0.18 -0.04 2.34 2.05 2no1A1 GLU 206 HG3 -0.59 -0.05 -0.04 -0.04 2.34 1.62 2no1A1 LYS 207 H -0.15 0.46 -0.22 -0.55 8.42 7.95 2no1A1 LYS 207 HA -0.06 0.03 0.39 -0.75 4.32 3.92 2no1A1 LYS 207 HB2 -0.18 0.14 0.18 -0.04 1.87 1.98 2no1A1 LYS 207 HB3 -0.09 -0.02 0.02 -0.04 1.79 1.65 2no1A1 LYS 207 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 2no1A1 LYS 207 HG3 -0.00 0.13 0.13 -0.04 1.46 1.68 2no1A1 LYS 207 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2no1A1 LYS 207 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 2no1A1 LYS 207 HE2 0.09 -0.05 0.02 -0.04 2.99 3.01 2no1A1 LYS 207 HE3 -0.12 0.03 0.08 -0.04 2.99 2.93 2no1A1 LEU 208 H -0.23 0.39 -0.21 -0.55 8.37 7.78 2no1A1 LEU 208 HA -0.20 0.08 0.52 -0.75 4.35 3.99 2no1A1 LEU 208 HB2 -0.11 0.09 0.13 -0.04 1.64 1.71 2no1A1 LEU 208 HB3 -0.11 -0.11 -0.01 -0.04 1.64 1.37 2no1A1 LEU 208 HG -0.61 0.18 0.04 -0.04 1.64 1.21 2no1A1 LEU 208 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.71 2no1A1 LEU 208 HD23 -0.64 -0.00 -0.07 -0.04 0.89 0.13 2no1A1 HIS 209 H -0.04 0.55 -0.16 -0.55 8.41 8.22 2no1A1 HIS 209 HA 0.09 -0.04 0.52 -0.75 4.63 4.45 2no1A1 HIS 209 HB2 -0.08 -0.01 0.15 -0.04 3.26 3.28 2no1A1 HIS 209 HB3 -0.30 0.15 0.27 -0.04 3.20 3.28 2no1A1 HIS 209 HD2 0.11 0.04 -0.05 -0.04 6.97 7.02 2no1A1 HIS 209 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.66 2no1A1 TYR 210 H -0.18 0.58 -0.07 -0.55 8.29 8.07 2no1A1 TYR 210 HA -0.03 -0.00 0.33 -0.75 4.56 4.10 2no1A1 TYR 210 HB2 0.02 0.11 0.12 -0.04 3.06 3.27 2no1A1 TYR 210 HB3 0.03 -0.01 0.04 -0.04 2.98 3.00 2no1A1 TYR 210 HD2 0.08 -0.02 -0.04 -0.04 7.15 7.13 2no1A1 TYR 210 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.86 2no1A1 LYS 211 H 0.05 0.39 -0.23 -0.55 8.42 8.08 2no1A1 LYS 211 HA 0.04 0.05 0.50 -0.75 4.32 4.16 2no1A1 LYS 211 HB2 -0.12 0.07 0.21 -0.04 1.87 1.99 2no1A1 LYS 211 HB3 -0.11 -0.01 0.09 -0.04 1.79 1.72 2no1A1 LYS 211 HG2 -0.02 0.14 0.14 -0.04 1.46 1.67 2no1A1 LYS 211 HG3 -0.12 0.01 0.10 -0.04 1.46 1.41 2no1A1 LYS 211 HD2 -0.02 0.10 0.11 -0.04 1.69 1.84 2no1A1 LYS 211 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2no1A1 LYS 211 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2no1A1 LYS 211 HE3 -0.07 -0.03 -0.11 -0.04 2.99 2.74 2no1A1 HIS 212 H 0.07 0.52 -0.09 -0.55 8.41 8.38 2no1A1 HIS 212 HA 0.06 -0.01 0.39 -0.75 4.63 4.31 2no1A1 HIS 212 HB2 -0.02 0.19 0.19 -0.04 3.26 3.58 2no1A1 HIS 212 HB3 -0.26 -0.04 -0.08 -0.04 3.20 2.78 2no1A1 HIS 212 HD2 0.05 0.01 -0.08 -0.04 6.97 6.90 2no1A1 HIS 212 HE1 -0.02 -0.04 -0.17 -0.04 7.75 7.48 2no1A1 GLU 213 H -0.01 0.60 -0.14 -0.55 8.60 8.50 2no1A1 GLU 213 HA -0.08 -0.00 0.42 -0.75 4.29 3.87 2no1A1 GLU 213 HB2 0.07 0.13 0.12 -0.04 2.09 2.38 2no1A1 GLU 213 HB3 -0.07 -0.03 -0.00 -0.04 1.99 1.84 2no1A1 GLU 213 HG2 -0.36 0.13 0.03 -0.04 2.34 2.10 2no1A1 GLU 213 HG3 -0.16 -0.03 -0.06 -0.04 2.34 2.04 2no1A1 SER 214 H 0.09 0.67 -0.11 -0.55 8.46 8.57 2no1A1 SER 214 HA 0.19 -0.02 0.44 -0.75 4.49 4.35 2no1A1 SER 214 HB2 0.10 0.15 0.17 -0.04 3.95 4.34 2no1A1 SER 214 HB3 0.10 -0.07 -0.03 -0.04 3.93 3.89 2no1A1 TRP 215 H 0.17 0.51 -0.16 -0.55 7.97 7.95 2no1A1 TRP 215 HA -0.07 0.04 0.48 -0.75 4.62 4.32 2no1A1 TRP 215 HB2 -0.08 0.00 -0.00 -0.04 3.23 3.11 2no1A1 TRP 215 HB3 -0.16 -0.02 0.08 -0.04 3.23 3.09 2no1A1 TRP 215 HD1 -0.12 0.11 -0.02 -0.04 7.22 7.15 2no1A1 TRP 215 HE1 -0.18 0.03 -0.13 -0.04 10.20 9.88 2no1A1 TRP 215 HE3 -0.13 -0.01 -0.12 -0.04 7.59 7.29 2no1A1 TRP 215 HZ2 -0.06 0.04 -0.11 -0.04 7.44 7.26 2no1A1 TRP 215 HZ3 0.11 -0.11 -0.09 -0.04 7.13 7.00 2no1A1 TRP 215 HH2 0.22 -0.11 -0.10 -0.04 7.19 7.16 2no1A1 LEU 216 H -0.20 0.59 0.00 -0.55 8.37 8.22 2no1A1 LEU 216 HA -0.50 0.29 0.57 -0.75 4.35 3.95 2no1A1 LEU 216 HB2 -0.99 -0.01 -0.05 -0.04 1.64 0.56 2no1A1 LEU 216 HB3 -0.51 0.01 -0.06 -0.04 1.64 1.04 2no1A1 LEU 216 HG -0.80 -0.09 -0.16 -0.04 1.64 0.55 2no1A1 LEU 216 HD13 -0.53 -0.04 -0.12 -0.04 0.93 0.20 2no1A1 LEU 216 HD23 -1.79 0.04 -0.20 -0.04 0.89 -1.11 2no1A1 LEU 217 H -0.19 0.27 0.05 -0.55 8.37 7.96 2no1A1 LEU 217 HA -0.08 0.19 0.81 -0.75 4.35 4.51 2no1A1 LEU 217 HB2 0.02 -0.11 0.02 -0.04 1.64 1.53 2no1A1 LEU 217 HB3 -0.49 0.02 0.20 -0.04 1.64 1.33 2no1A1 LEU 217 HG -0.17 0.07 -0.09 -0.04 1.64 1.41 2no1A1 LEU 217 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 2no1A1 LEU 217 HD23 -0.20 -0.03 -0.05 -0.04 0.89 0.57 2no1A1 HIS 218 H -0.25 0.61 0.23 -0.55 8.41 8.45 2no1A1 HIS 218 HA 0.00 0.13 0.54 -0.75 4.63 4.55 2no1A1 HIS 218 HB2 0.01 -0.05 0.10 -0.04 3.26 3.28 2no1A1 HIS 218 HB3 0.01 0.01 0.06 -0.04 3.20 3.23 2no1A1 HIS 218 HD2 0.01 0.09 -0.10 -0.04 6.97 6.93 2no1A1 HIS 218 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.62 2no1A1 ARG 219 H 0.01 -0.01 -0.41 -0.55 8.46 7.50 2no1A1 ARG 219 HA 0.03 0.22 0.24 -0.75 4.34 4.08 2no1A1 ARG 219 HB2 0.01 0.07 -0.03 -0.04 1.90 1.90 2no1A1 ARG 219 HB3 -0.01 0.03 0.11 -0.04 1.80 1.88 2no1A1 ARG 219 HG2 -0.11 0.01 -0.34 -0.04 1.67 1.19 2no1A1 ARG 219 HG3 -0.04 0.07 -0.63 -0.04 1.67 1.03 2no1A1 ARG 219 HD2 -0.07 -0.00 -0.07 -0.04 3.22 3.03 2no1A1 ARG 219 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.04 2no1A1 THR 220 H 0.10 0.28 -0.04 -0.55 8.28 8.07 2no1A1 THR 220 HA 0.04 0.19 0.65 -0.75 4.39 4.52 2no1A1 THR 220 HB 0.04 -0.06 0.03 -0.04 4.32 4.29 2no1A1 THR 220 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 2no1A1 LEU 221 H 0.11 0.26 -0.15 -0.55 8.37 8.05 2no1A1 LEU 221 HA 0.04 0.03 0.53 -0.75 4.35 4.20 2no1A1 LEU 221 HB2 0.10 -0.09 -0.20 -0.04 1.64 1.40 2no1A1 LEU 221 HB3 0.17 0.00 -0.07 -0.04 1.64 1.71 2no1A1 LEU 221 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 2no1A1 LEU 221 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 2no1A1 LEU 221 HD23 -0.34 -0.03 -0.30 -0.04 0.89 0.19 2no1A1 LYS 222 H 0.01 0.12 0.15 -0.55 8.42 8.15 2no1A1 LYS 222 HA -0.04 0.17 0.73 -0.75 4.32 4.43 2no1A1 LYS 222 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 2no1A1 LYS 222 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 2no1A1 LYS 222 HG2 0.01 0.07 -0.11 -0.04 1.46 1.39 2no1A1 LYS 222 HG3 0.02 0.11 -0.04 -0.04 1.46 1.51 2no1A1 LYS 222 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2no1A1 LYS 222 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.58 2no1A1 LYS 222 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 2no1A1 LYS 222 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2no1A1 THR 223 H -0.13 0.24 0.12 -0.55 8.28 7.96 2no1A1 THR 223 HA -0.48 0.21 0.83 -0.75 4.39 4.20 2no1A1 THR 223 HB -0.60 -0.05 0.09 -0.04 4.32 3.71 2no1A1 THR 223 HG23 -0.76 0.05 -0.21 -0.04 1.22 0.27 2no1A1 ASN 224 H 0.13 0.15 0.08 -0.55 8.53 8.35 2no1A1 ASN 224 HA -0.15 0.14 0.52 -0.75 4.76 4.53 2no1A1 ASN 224 HB2 -0.26 -0.04 0.10 -0.04 2.88 2.64 2no1A1 ASN 224 HB3 -0.89 0.04 -0.00 -0.04 2.79 1.89 2no1A1 ASN 224 HD21 -0.10 0.02 0.01 -0.04 7.03 6.91 2no1A1 ASN 224 HD22 -0.16 -0.01 0.02 -0.04 7.74 7.54 2no1A1 PHE 225 H 0.02 0.03 -0.71 -0.55 8.34 7.13 2no1A1 PHE 225 HA 0.10 0.22 0.79 -0.75 4.62 4.98 2no1A1 PHE 225 HB2 -0.18 -0.03 0.09 -0.04 3.15 3.00 2no1A1 PHE 225 HB3 0.16 0.05 0.01 -0.04 3.06 3.24 2no1A1 PHE 225 HD2 0.22 0.01 -0.07 -0.04 7.28 7.40 2no1A1 PHE 225 HE2 0.34 0.02 -0.07 -0.04 7.38 7.63 2no1A1 PHE 225 HZ 0.32 0.05 -0.13 -0.04 7.32 7.52 2no1A1 ASP 226 H 0.08 0.29 0.07 -0.55 8.40 8.29 2no1A1 ASP 226 HA 0.02 0.06 0.12 -0.75 4.63 4.07 2no1A1 ASP 226 HB2 0.09 -0.01 0.09 -0.04 2.71 2.84 2no1A1 ASP 226 HB3 0.05 0.06 -0.04 -0.04 2.70 2.73 2no1A1 TYR 227 H 0.33 0.08 -0.19 -0.55 8.29 7.96 2no1A1 TYR 227 HA 0.02 0.10 0.42 -0.75 4.56 4.34 2no1A1 TYR 227 HB2 0.03 0.09 0.08 -0.04 3.06 3.22 2no1A1 TYR 227 HB3 0.05 -0.03 0.08 -0.04 2.98 3.03 2no1A1 TYR 227 HD2 0.07 -0.01 -0.10 -0.04 7.15 7.06 2no1A1 TYR 227 HE2 0.07 0.14 -0.00 -0.04 6.85 7.02 2no1A1 LEU 228 H -0.40 0.59 -0.16 -0.55 8.37 7.85 2no1A1 LEU 228 HA -0.56 0.04 0.25 -0.75 4.35 3.32 2no1A1 LEU 228 HB2 -0.22 0.10 0.09 -0.04 1.64 1.56 2no1A1 LEU 228 HB3 -0.09 0.03 -0.06 -0.04 1.64 1.48 2no1A1 LEU 228 HG -0.99 -0.02 0.03 -0.04 1.64 0.62 2no1A1 LEU 228 HD13 -0.63 -0.05 -0.03 -0.04 0.93 0.18 2no1A1 LEU 228 HD23 -0.49 0.00 -0.03 -0.04 0.89 0.33 2no1A1 GLN 229 H -0.08 0.23 -0.24 -0.55 8.47 7.84 2no1A1 GLN 229 HA -0.03 0.07 0.39 -0.75 4.36 4.03 2no1A1 GLU 230 H -0.04 0.37 -0.45 -0.55 8.60 7.94 2no1A1 GLU 230 HA -0.00 0.14 0.75 -0.75 4.29 4.42 2no1A1 GLU 230 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 2no1A1 GLU 230 HB3 0.03 -0.03 0.00 -0.04 1.99 1.96 2no1A1 GLU 230 HG2 0.02 -0.05 -0.09 -0.04 2.34 2.18 2no1A1 GLU 230 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 2no1A1 VAL 231 H -0.06 0.14 -0.01 -0.55 8.24 7.76 2no1A1 VAL 231 HA 0.04 0.08 0.29 -0.75 4.13 3.79 2no1A1 VAL 231 HB -0.10 -0.01 0.04 -0.04 2.12 2.01 2no1A1 VAL 231 HG13 0.06 0.03 -0.34 -0.04 0.97 0.67 2no1A1 VAL 231 HG23 0.01 0.03 -0.09 -0.04 0.95 0.85 2no1A1 PRO 232 HA 0.09 0.05 0.57 -0.51 4.44 4.64 2no1A1 PRO 232 HB2 0.14 -0.07 0.10 -0.04 2.28 2.40 2no1A1 PRO 232 HB3 0.15 -0.01 0.09 -0.04 2.02 2.21 2no1A1 PRO 232 HG2 -0.07 0.09 0.14 -0.04 2.03 2.15 2no1A1 PRO 232 HG3 0.01 0.04 0.12 -0.04 2.03 2.15 2no1A1 PRO 232 HD2 0.04 0.24 0.21 -0.04 3.68 4.13 2no1A1 PRO 232 HD3 0.03 0.13 0.19 -0.04 3.65 3.96 2no1A1 ILE 233 H 0.07 0.21 0.21 -0.55 8.25 8.19 2no1A1 ILE 233 HA -0.06 0.19 0.99 -0.75 4.18 4.54 2no1A1 ILE 233 HB -0.10 0.03 0.14 -0.04 1.89 1.91 2no1A1 ILE 233 HG12 -0.21 -0.11 -0.14 -0.04 1.49 0.99 2no1A1 ILE 233 HG13 -0.11 0.29 -0.29 -0.04 1.21 1.06 2no1A1 ILE 233 HG23 -0.16 -0.03 -0.19 -0.04 0.93 0.51 2no1A1 ILE 233 HD13 -0.34 -0.03 -0.03 -0.04 0.88 0.44 2no1A1 LEU 234 H -0.53 0.81 0.42 -0.55 8.37 8.52 2no1A1 LEU 234 HA -0.35 0.17 1.01 -0.75 4.35 4.43 2no1A1 LEU 234 HB2 -1.67 0.05 0.03 -0.04 1.64 0.01 2no1A1 LEU 234 HB3 -0.96 -0.04 0.18 -0.04 1.64 0.77 2no1A1 LEU 234 HG -0.29 -0.06 -0.37 -0.04 1.64 0.88 2no1A1 LEU 234 HD13 -0.16 -0.00 0.01 -0.04 0.93 0.73 2no1A1 LEU 234 HD23 -0.18 -0.01 -0.17 -0.04 0.89 0.49 2no1A1 THR 235 H -0.16 0.24 0.14 -0.55 8.28 7.95 2no1A1 THR 235 HA -0.13 0.20 0.96 -0.75 4.39 4.66 2no1A1 THR 235 HB -0.09 0.01 0.13 -0.04 4.32 4.33 2no1A1 THR 235 HG23 -0.21 -0.04 -0.17 -0.04 1.22 0.76 2no1A1 LEU 236 H -0.27 0.73 0.35 -0.55 8.37 8.64 2no1A1 LEU 236 HA -0.18 0.16 0.93 -0.75 4.35 4.50 2no1A1 LEU 236 HB2 -0.31 -0.06 -0.01 -0.04 1.64 1.22 2no1A1 LEU 236 HB3 -0.28 0.02 -0.06 -0.04 1.64 1.28 2no1A1 LEU 236 HG -0.21 0.00 -0.42 -0.04 1.64 0.97 2no1A1 LEU 236 HD13 -0.29 -0.01 -0.14 -0.04 0.93 0.45 2no1A1 LEU 236 HD23 -0.15 0.05 -0.13 -0.04 0.89 0.62 2no1A1 ASP 237 H -0.16 0.20 0.14 -0.55 8.40 8.03 2no1A1 ASP 237 HA -0.17 0.15 0.73 -0.75 4.63 4.59 2no1A1 ASP 237 HB2 -0.10 0.05 0.10 -0.04 2.71 2.71 2no1A1 ASP 237 HB3 -0.10 0.02 0.19 -0.04 2.70 2.77 2no1A1 VAL 238 H -0.15 0.74 0.30 -0.55 8.24 8.59 2no1A1 VAL 238 HA -0.14 0.18 0.83 -0.75 4.13 4.24 2no1A1 VAL 238 HB -0.09 0.05 0.11 -0.04 2.12 2.15 2no1A1 VAL 238 HG13 -0.29 0.00 -0.25 -0.04 0.97 0.39 2no1A1 VAL 238 HG23 -0.10 -0.01 -0.30 -0.04 0.95 0.51 2no1A1 ASN 239 H -0.07 0.07 -0.02 -0.55 8.53 7.96 2no1A1 ASN 239 HA -0.02 0.09 0.55 -0.75 4.76 4.62 2no1A1 ASN 239 HB2 -0.04 0.02 0.07 -0.04 2.88 2.89 2no1A1 ASN 239 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 2no1A1 ASN 239 HD21 -0.05 -0.07 -0.03 -0.04 7.03 6.84 2no1A1 ASN 239 HD22 -0.05 0.09 0.03 -0.04 7.74 7.77 2no1A1 GLU 240 H -0.04 0.03 -0.26 -0.55 8.60 7.78 2no1A1 GLU 240 HA -0.00 0.04 0.50 -0.75 4.29 4.07 2no1A1 GLU 240 HB2 -0.04 0.03 -0.09 -0.04 2.09 1.95 2no1A1 GLU 240 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 2no1A1 GLU 240 HG2 -0.04 -0.04 -0.04 -0.04 2.34 2.19 2no1A1 GLU 240 HG3 -0.03 0.06 -0.05 -0.04 2.34 2.28 2no1A1 ASP 241 H 0.03 0.08 0.13 -0.55 8.40 8.09 2no1A1 ASP 241 HA 0.09 0.10 0.47 -0.75 4.63 4.54 2no1A1 ASP 241 HB2 0.04 0.05 0.17 -0.04 2.71 2.94 2no1A1 ASP 241 HB3 0.05 -0.10 0.02 -0.04 2.70 2.63 2no1A1 PHE 242 H 0.22 0.15 0.15 -0.55 8.34 8.30 2no1A1 PHE 242 HA 0.06 0.15 0.19 -0.75 4.62 4.27 2no1A1 PHE 242 HB2 0.02 0.04 0.13 -0.04 3.15 3.30 2no1A1 PHE 242 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 2no1A1 PHE 242 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.10 2no1A1 PHE 242 HE2 -0.30 -0.01 -0.11 -0.04 7.38 6.93 2no1A1 PHE 242 HZ -0.07 0.06 -0.04 -0.04 7.32 7.23 2no1A1 LYS 243 H 0.18 0.09 -0.12 -0.55 8.42 8.01 2no1A1 LYS 243 HA 0.16 0.08 0.43 -0.75 4.32 4.23 2no1A1 LYS 243 HB2 0.08 0.05 0.02 -0.04 1.87 1.98 2no1A1 LYS 243 HB3 0.11 0.02 0.07 -0.04 1.79 1.95 2no1A1 LYS 243 HG2 0.08 -0.12 -0.03 -0.04 1.46 1.35 2no1A1 LYS 243 HG3 0.06 0.05 -0.14 -0.04 1.46 1.39 2no1A1 LYS 243 HD2 0.05 0.04 -0.03 -0.04 1.69 1.70 2no1A1 LYS 243 HD3 0.05 0.01 -0.01 -0.04 1.68 1.70 2no1A1 LYS 243 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 2no1A1 LYS 243 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 2no1A1 ASP 244 H 0.04 0.35 -0.38 -0.55 8.40 7.87 2no1A1 ASP 244 HA 0.02 0.07 0.11 -0.75 4.63 4.07 2no1A1 ASP 244 HB2 0.01 0.10 0.04 -0.04 2.71 2.81 2no1A1 ASP 244 HB3 0.00 0.01 0.04 -0.04 2.70 2.72 2no1A1 LYS 245 H -0.04 0.25 -0.30 -0.55 8.42 7.77 2no1A1 LYS 245 HA -0.03 0.22 1.04 -0.75 4.32 4.80 2no1A1 LYS 245 HB2 -0.09 0.07 -0.04 -0.04 1.87 1.76 2no1A1 LYS 245 HB3 -0.09 -0.02 0.08 -0.04 1.79 1.72 2no1A1 LYS 245 HG2 -0.04 0.00 -0.43 -0.04 1.46 0.96 2no1A1 LYS 245 HG3 -0.06 -0.05 -0.09 -0.04 1.46 1.23 2no1A1 LYS 245 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 2no1A1 LYS 245 HD3 -0.05 -0.05 0.08 -0.04 1.68 1.62 2no1A1 LYS 245 HE2 -0.02 0.08 -0.02 -0.04 2.99 2.98 2no1A1 LYS 245 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2no1A1 TYR 246 H 0.03 0.32 -0.04 -0.55 8.29 8.05 2no1A1 TYR 246 HA -0.14 0.03 0.24 -0.75 4.56 3.94 2no1A1 TYR 246 HB2 -0.46 0.18 0.13 -0.04 3.06 2.87 2no1A1 TYR 246 HB3 -0.03 0.02 0.12 -0.04 2.98 3.04 2no1A1 TYR 246 HD2 0.02 -0.01 -0.06 -0.04 7.15 7.06 2no1A1 TYR 246 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 2no1A1 GLU 247 H 0.04 0.17 -0.22 -0.55 8.60 8.05 2no1A1 GLU 247 HA -0.13 0.08 0.37 -0.75 4.29 3.86 2no1A1 GLU 247 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 2no1A1 GLU 247 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 2no1A1 GLU 247 HG2 -0.01 0.01 -0.21 -0.04 2.34 2.08 2no1A1 GLU 247 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2no1A1 SER 248 H -0.05 0.15 -0.10 -0.55 8.46 7.92 2no1A1 SER 248 HA -0.04 0.05 0.49 -0.75 4.49 4.24 2no1A1 SER 248 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 2no1A1 SER 248 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.98 2no1A1 LEU 249 H -0.11 0.45 -0.22 -0.55 8.37 7.95 2no1A1 LEU 249 HA -0.10 0.03 0.37 -0.75 4.35 3.90 2no1A1 LEU 249 HB2 -0.06 0.07 0.06 -0.04 1.64 1.67 2no1A1 LEU 249 HB3 -0.21 -0.03 -0.09 -0.04 1.64 1.28 2no1A1 LEU 249 HG -0.15 0.22 -0.13 -0.04 1.64 1.54 2no1A1 LEU 249 HD13 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2no1A1 LEU 249 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 2no1A1 VAL 250 H -0.23 0.66 0.01 -0.55 8.24 8.12 2no1A1 VAL 250 HA 0.01 0.02 0.52 -0.75 4.13 3.94 2no1A1 VAL 250 HB -0.26 0.12 0.21 -0.04 2.12 2.14 2no1A1 VAL 250 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 2no1A1 VAL 250 HG23 -0.77 0.02 0.05 -0.04 0.95 0.21 2no1A1 GLU 251 H -0.05 0.55 -0.10 -0.55 8.60 8.45 2no1A1 GLU 251 HA 0.03 0.01 0.40 -0.75 4.29 3.98 2no1A1 LYS 252 H -0.01 0.68 -0.08 -0.55 8.42 8.45 2no1A1 LYS 252 HA 0.03 0.01 0.54 -0.75 4.32 4.15 2no1A1 LYS 252 HB2 -0.04 0.08 0.15 -0.04 1.87 2.01 2no1A1 LYS 252 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.69 2no1A1 LYS 252 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 2no1A1 LYS 252 HG3 -0.03 0.18 0.10 -0.04 1.46 1.66 2no1A1 LYS 252 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.49 2no1A1 LYS 252 HD3 -0.06 0.02 0.03 -0.04 1.68 1.63 2no1A1 LYS 252 HE2 -0.04 0.00 0.02 -0.04 2.99 2.94 2no1A1 LYS 252 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2no1A1 VAL 253 H 0.07 0.45 -0.32 -0.55 8.24 7.89 2no1A1 VAL 253 HA 0.14 0.01 0.47 -0.75 4.13 4.00 2no1A1 VAL 253 HB 0.14 0.10 0.20 -0.04 2.12 2.52 2no1A1 VAL 253 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 2no1A1 VAL 253 HG23 0.17 0.03 -0.03 -0.04 0.95 1.08 2no1A1 LYS 254 H 0.16 0.57 0.02 -0.55 8.42 8.62 2no1A1 LYS 254 HA 0.28 0.03 0.34 -0.75 4.32 4.21 2no1A1 LYS 254 HB2 0.12 0.05 0.10 -0.04 1.87 2.11 2no1A1 LYS 254 HB3 0.15 -0.01 -0.00 -0.04 1.79 1.89 2no1A1 LYS 254 HG2 0.38 -0.00 0.00 -0.04 1.46 1.80 2no1A1 LYS 254 HG3 0.31 0.04 0.04 -0.04 1.46 1.81 2no1A1 LYS 254 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.64 2no1A1 LYS 254 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.68 2no1A1 LYS 254 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2no1A1 LYS 254 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 2no1A1 GLU 255 H 0.11 0.40 -0.35 -0.55 8.60 8.21 2no1A1 GLU 255 HA 0.07 0.02 0.40 -0.75 4.29 4.02 2no1A1 GLU 255 HB2 0.06 0.07 0.12 -0.04 2.09 2.30 2no1A1 GLU 255 HB3 0.09 0.08 0.16 -0.04 1.99 2.28 2no1A1 GLU 255 HG2 0.07 0.02 -0.12 -0.04 2.34 2.26 2no1A1 GLU 255 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 2no1A1 PHE 256 H 0.23 0.49 -0.10 -0.55 8.34 8.41 2no1A1 PHE 256 HA 0.01 0.00 0.39 -0.75 4.62 4.27 2no1A1 PHE 256 HB2 0.01 -0.00 0.13 -0.04 3.15 3.24 2no1A1 PHE 256 HB3 0.02 0.14 0.20 -0.04 3.06 3.38 2no1A1 PHE 256 HD2 0.00 0.01 -0.09 -0.04 7.28 7.16 2no1A1 PHE 256 HE2 -0.01 -0.05 -0.28 -0.04 7.38 7.00 2no1A1 PHE 256 HZ -0.02 0.08 -0.19 -0.04 7.32 7.15 2no1A1 LEU 257 H 0.15 0.61 -0.11 -0.55 8.37 8.48 2no1A1 LEU 257 HA -0.25 0.01 0.36 -0.75 4.35 3.72 2no1A1 LEU 257 HB2 0.13 0.05 0.06 -0.04 1.64 1.84 2no1A1 LEU 257 HB3 0.03 -0.00 -0.05 -0.04 1.64 1.57 2no1A1 LEU 257 HG 0.11 0.12 -0.05 -0.04 1.64 1.77 2no1A1 LEU 257 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.50 2no1A1 LEU 257 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.60 2no1A1 SER 258 H 0.05 0.51 -0.25 -0.55 8.46 8.22 2no1A1 SER 258 HA 0.01 -0.00 0.45 -0.75 4.49 4.19 2no1A1 SER 258 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 2no1A1 SER 258 HB3 0.05 0.09 0.15 -0.04 3.93 4.18 2no1A1 THR 259 H -0.10 0.39 -0.52 -0.55 8.28 7.50 2no1A1 THR 259 HA -0.04 0.04 0.55 -0.75 4.39 4.18 2no1A1 THR 259 HB -0.04 -0.09 0.09 -0.04 4.32 4.24 2no1A1 THR 259 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 2no1A1 LEU 260 H -0.22 0.31 -0.17 -0.55 8.37 7.74 2no1A1 LEU 260 HA -0.14 0.09 0.39 -0.75 4.35 3.93 2no1A1 LEU 260 HB2 -0.19 0.05 0.08 -0.04 1.64 1.54 2no1A1 LEU 260 HB3 -0.18 0.01 0.06 -0.04 1.64 1.49 2no1A1 LEU 260 HG -0.57 0.17 0.05 -0.04 1.64 1.25 2no1A1 LEU 260 HD13 -0.46 -0.05 -0.15 -0.04 0.93 0.23 2no1A1 LEU 260 HD23 -0.52 0.04 -0.03 -0.04 0.89 0.34