============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 6 0.900 15.253 44.813 2.994 -99.200 -91.000 HIS 7 0.900 18.598 39.356 7.030 -99.200 -91.000 HIS 10 0.900 8.795 34.380 12.831 -99.200 -91.000 PHE 39 1.000 9.495 16.658 14.777 -99.200 -91.000 PHE 50 1.000 -2.253 28.016 9.632 -99.200 -91.000 HIS 55 0.900 3.625 24.946 4.966 -99.200 -91.000 PHE 56 1.000 0.043 30.955 12.719 -99.200 -91.000 PHE 57 1.000 5.223 32.643 12.769 -99.200 -91.000 HIS 70 0.900 -5.071 43.703 13.118 -99.200 -91.000 HIS 73 0.900 -1.875 36.680 17.932 -99.200 -91.000 TYR 76 0.840 -0.996 23.397 20.776 -99.200 -91.000 TYR 82 0.840 -9.726 17.613 25.582 -99.200 -91.000 PHE 94 1.000 0.858 28.740 34.095 -99.200 -91.000 TRP 101 1.040 9.477 23.908 33.987 -99.200 -91.000 TRP6 101 1.020 9.679 25.175 32.011 -99.200 -91.000 TYR 110 0.840 21.445 30.891 30.698 -99.200 -91.000 HIS 131 0.900 24.189 27.863 38.766 -99.200 -91.000 HIS 142 0.900 15.765 23.218 60.758 -99.200 -91.000 TYR 147 0.840 10.388 38.287 45.651 -99.200 -91.000 TYR 150 0.840 10.805 31.494 43.145 -99.200 -91.000 PHE 152 1.000 18.787 36.452 35.004 -99.200 -91.000 HIS 155 0.900 13.075 40.898 36.215 -99.200 -91.000 TRP 156 1.040 16.789 33.238 30.851 -99.200 -91.000 TRP6 156 1.020 15.569 31.226 30.785 -99.200 -91.000 PHE 158 1.000 8.626 40.668 28.810 -99.200 -91.000 HIS 164 0.900 9.487 34.994 17.471 -99.200 -91.000 TYR 169 0.840 4.212 46.489 25.007 -99.200 -91.000 HIS 172 0.900 -2.821 32.840 21.942 -99.200 -91.000 HIS 187 0.900 -4.108 22.263 31.987 -99.200 -91.000 PHE 192 1.000 -0.210 33.429 35.197 -99.200 -91.000 PHE 193 1.000 1.784 34.007 30.856 -99.200 -91.000 TYR 203 0.840 0.422 43.138 21.566 -99.200 -91.000 TRP 209 1.040 7.251 37.720 32.742 -99.200 -91.000 TRP6 209 1.020 6.665 35.849 31.435 -99.200 -91.000 PHE 213 1.000 5.212 34.293 35.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nubA1 ALA 53 HA 0.01 -0.03 0.24 -0.75 4.34 3.81 1nubA1 ALA 53 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1nubA1 PRO 54 HA 0.01 0.04 0.31 -0.51 4.44 4.29 1nubA1 PRO 54 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 1nubA1 PRO 54 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 1nubA1 PRO 54 HG2 -0.01 0.13 0.11 -0.04 2.03 2.22 1nubA1 PRO 54 HG3 -0.00 -0.02 0.09 -0.04 2.03 2.06 1nubA1 PRO 54 HD2 -0.01 0.10 0.14 -0.04 3.68 3.86 1nubA1 PRO 54 HD3 -0.00 0.09 0.19 -0.04 3.65 3.89 1nubA1 CYS 55 H 0.00 0.15 -0.64 -0.55 8.50 7.47 1nubA1 CYS 55 HA 0.05 0.15 0.77 -0.75 4.58 4.80 1nubA1 CYS 55 HB2 0.01 0.06 -0.07 -0.04 2.97 2.92 1nubA1 CYS 55 HB3 0.03 0.04 -0.00 -0.04 2.97 3.00 1nubA1 GLN 56 H 0.03 0.47 -0.09 -0.55 8.47 8.33 1nubA1 GLN 56 HA 0.06 0.03 0.34 -0.75 4.36 4.04 1nubA1 GLN 56 HB2 0.02 0.02 0.18 -0.04 2.15 2.33 1nubA1 GLN 56 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1nubA1 GLN 56 HG2 0.04 -0.00 0.02 -0.04 2.40 2.41 1nubA1 GLN 56 HG3 0.03 -0.02 0.08 -0.04 2.39 2.45 1nubA1 GLN 56 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 1nubA1 GLN 56 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1nubA1 ASN 57 H 0.03 0.16 -0.44 -0.55 8.53 7.72 1nubA1 ASN 57 HA -0.11 0.21 0.84 -0.75 4.76 4.95 1nubA1 ASN 57 HB2 -0.02 0.01 -0.00 -0.04 2.88 2.82 1nubA1 ASN 57 HB3 -0.09 -0.02 0.14 -0.04 2.79 2.78 1nubA1 ASN 57 HD21 -0.00 -0.05 -0.11 -0.04 7.03 6.83 1nubA1 ASN 57 HD22 -0.03 0.18 -0.04 -0.04 7.74 7.81 1nubA1 HIS 58 H 0.10 0.63 -0.33 -0.55 8.41 8.27 1nubA1 HIS 58 HA -0.08 0.09 0.79 -0.75 4.63 4.67 1nubA1 HIS 58 HB2 -0.01 0.13 0.09 -0.04 3.26 3.43 1nubA1 HIS 58 HB3 0.02 -0.03 0.16 -0.04 3.20 3.31 1nubA1 HIS 58 HD2 0.04 -0.06 -0.58 -0.04 6.97 6.32 1nubA1 HIS 58 HE1 0.00 -0.00 -0.09 -0.04 7.75 7.62 1nubA1 HIS 59 H -0.24 0.17 0.12 -0.55 8.41 7.92 1nubA1 HIS 59 HA 0.04 0.20 0.98 -0.75 4.63 5.09 1nubA1 HIS 59 HB2 -0.07 -0.03 0.03 -0.04 3.26 3.15 1nubA1 HIS 59 HB3 -0.03 0.05 -0.01 -0.04 3.20 3.17 1nubA1 HIS 59 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.81 1nubA1 HIS 59 HE1 0.01 0.12 -0.09 -0.04 7.75 7.75 1nubA1 CYS 60 H 0.08 0.19 0.08 -0.55 8.50 8.31 1nubA1 CYS 60 HA 0.07 0.15 0.84 -0.75 4.58 4.88 1nubA1 CYS 60 HB2 0.05 0.16 -0.31 -0.04 2.97 2.83 1nubA1 CYS 60 HB3 0.06 -0.03 -0.14 -0.04 2.97 2.82 1nubA1 LYS 61 H 0.03 0.07 0.05 -0.55 8.42 8.01 1nubA1 LYS 61 HA -0.02 0.06 0.37 -0.75 4.32 3.98 1nubA1 LYS 61 HB2 0.02 0.05 -0.01 -0.04 1.87 1.89 1nubA1 LYS 61 HB3 0.02 -0.03 0.11 -0.04 1.79 1.85 1nubA1 LYS 61 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1nubA1 LYS 61 HG3 0.02 -0.03 0.06 -0.04 1.46 1.46 1nubA1 LYS 61 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 1nubA1 LYS 61 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1nubA1 LYS 61 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1nubA1 LYS 61 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1nubA1 HIS 62 H -0.01 0.07 0.12 -0.55 8.41 8.05 1nubA1 HIS 62 HA -0.21 0.05 0.42 -0.75 4.63 4.14 1nubA1 HIS 62 HB2 -0.26 -0.01 0.15 -0.04 3.26 3.10 1nubA1 HIS 62 HB3 -0.48 0.03 -0.07 -0.04 3.20 2.64 1nubA1 HIS 62 HD2 -0.31 0.03 0.05 -0.04 6.97 6.70 1nubA1 HIS 62 HE1 -0.93 0.02 -0.00 -0.04 7.75 6.79 1nubA1 GLY 63 H -0.06 0.11 0.12 -0.55 8.43 8.05 1nubA1 GLY 63 HA2 0.01 -0.05 0.15 -0.51 4.01 3.61 1nubA1 GLY 63 HA3 0.03 0.19 0.17 -0.51 4.01 3.90 1nubA1 LYS 64 H 0.01 0.38 -0.27 -0.55 8.42 7.99 1nubA1 LYS 64 HA 0.01 0.16 0.91 -0.75 4.32 4.65 1nubA1 LYS 64 HB2 0.03 0.03 -0.21 -0.04 1.87 1.68 1nubA1 LYS 64 HB3 0.03 -0.03 -0.16 -0.04 1.79 1.59 1nubA1 LYS 64 HG2 0.02 0.01 -0.35 -0.04 1.46 1.10 1nubA1 LYS 64 HG3 0.02 0.07 -0.50 -0.04 1.46 1.01 1nubA1 LYS 64 HD2 0.03 -0.16 -0.12 -0.04 1.69 1.40 1nubA1 LYS 64 HD3 0.03 0.11 -0.22 -0.04 1.68 1.55 1nubA1 LYS 64 HE2 0.03 0.02 -0.11 -0.04 2.99 2.89 1nubA1 LYS 64 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.88 1nubA1 VAL 65 H 0.02 0.82 0.26 -0.55 8.24 8.79 1nubA1 VAL 65 HA 0.03 0.12 0.68 -0.75 4.13 4.20 1nubA1 VAL 65 HB 0.01 0.05 0.05 -0.04 2.12 2.18 1nubA1 VAL 65 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.67 1nubA1 VAL 65 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 1nubA1 CYS 66 H 0.04 0.18 0.12 -0.55 8.50 8.29 1nubA1 CYS 66 HA -0.04 0.30 0.75 -0.75 4.58 4.84 1nubA1 CYS 66 HB2 0.12 0.02 -0.12 -0.04 2.97 2.95 1nubA1 CYS 66 HB3 0.03 0.02 0.09 -0.04 2.97 3.07 1nubA1 GLU 67 H -0.07 0.82 0.45 -0.55 8.60 9.26 1nubA1 GLU 67 HA -0.03 0.10 0.69 -0.75 4.29 4.30 1nubA1 GLU 67 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.02 1nubA1 GLU 67 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 1nubA1 GLU 67 HG2 -0.01 -0.01 -0.47 -0.04 2.34 1.81 1nubA1 GLU 67 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.16 1nubA1 LEU 68 H -0.03 0.13 0.11 -0.55 8.37 8.03 1nubA1 LEU 68 HA -0.05 0.20 0.41 -0.75 4.35 4.15 1nubA1 LEU 68 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 1nubA1 LEU 68 HB3 -0.03 0.00 -0.09 -0.04 1.64 1.48 1nubA1 LEU 68 HG -0.02 -0.07 0.01 -0.04 1.64 1.51 1nubA1 LEU 68 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 1nubA1 LEU 68 HD23 -0.05 0.04 -0.23 -0.04 0.89 0.61 1nubA1 ASP 69 H -0.03 0.54 0.05 -0.55 8.40 8.41 1nubA1 ASP 69 HA -0.02 0.19 0.60 -0.75 4.63 4.65 1nubA1 ASP 69 HB2 -0.01 -0.06 0.17 -0.04 2.71 2.77 1nubA1 ASP 69 HB3 -0.02 0.17 0.04 -0.04 2.70 2.85 1nubA1 GLU 70 H -0.01 0.16 0.14 -0.55 8.60 8.35 1nubA1 GLU 70 HA -0.01 0.16 0.40 -0.75 4.29 4.08 1nubA1 GLU 70 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 1nubA1 GLU 70 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1nubA1 GLU 70 HG2 -0.01 0.05 0.04 -0.04 2.34 2.39 1nubA1 GLU 70 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 1nubA1 ASN 71 H -0.01 0.04 -0.10 -0.55 8.53 7.92 1nubA1 ASN 71 HA -0.01 0.16 0.43 -0.75 4.76 4.59 1nubA1 ASN 71 HB2 -0.01 -0.08 0.00 -0.04 2.88 2.75 1nubA1 ASN 71 HB3 -0.00 0.07 0.11 -0.04 2.79 2.93 1nubA1 ASN 71 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 1nubA1 ASN 71 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1nubA1 ASN 72 H -0.01 0.24 -0.90 -0.55 8.53 7.32 1nubA1 ASN 72 HA -0.02 0.13 0.16 -0.75 4.76 4.27 1nubA1 ASN 72 HB2 -0.01 0.09 -0.34 -0.04 2.88 2.59 1nubA1 ASN 72 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.90 1nubA1 ASN 72 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 1nubA1 ASN 72 HD22 -0.01 0.09 -0.07 -0.04 7.74 7.71 1nubA1 THR 73 H -0.02 -0.13 -0.44 -0.55 8.28 7.15 1nubA1 THR 73 HA -0.02 0.15 0.37 -0.75 4.39 4.14 1nubA1 THR 73 HB -0.02 -0.07 -0.01 -0.04 4.32 4.19 1nubA1 THR 73 HG23 -0.00 0.06 0.00 -0.04 1.22 1.24 1nubA1 PRO 74 HA -0.15 0.07 0.34 -0.51 4.44 4.20 1nubA1 PRO 74 HB2 -0.78 0.00 -0.13 -0.04 2.28 1.33 1nubA1 PRO 74 HB3 -0.17 0.01 -0.23 -0.04 2.02 1.59 1nubA1 PRO 74 HG2 -0.08 -0.02 0.07 -0.04 2.03 1.96 1nubA1 PRO 74 HG3 0.03 0.14 0.05 -0.04 2.03 2.21 1nubA1 PRO 74 HD2 -0.02 0.01 0.22 -0.04 3.68 3.86 1nubA1 PRO 74 HD3 -0.03 0.18 0.19 -0.04 3.65 3.94 1nubA1 MET 75 H -0.17 0.51 0.32 -0.55 8.47 8.58 1nubA1 MET 75 HA -0.09 0.08 0.68 -0.75 4.52 4.44 1nubA1 MET 75 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.08 1nubA1 MET 75 HB3 -0.05 0.01 -0.26 -0.04 2.03 1.69 1nubA1 MET 75 HG2 -0.05 0.29 -0.05 -0.04 2.63 2.78 1nubA1 MET 75 HG3 -0.03 -0.03 -0.35 -0.04 2.56 2.12 1nubA1 MET 75 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 1nubA1 CYS 76 H 0.03 0.14 0.08 -0.55 8.50 8.20 1nubA1 CYS 76 HA 0.02 0.45 0.90 -0.75 4.58 5.19 1nubA1 CYS 76 HB2 0.07 -0.03 0.13 -0.04 2.97 3.10 1nubA1 CYS 76 HB3 0.06 -0.00 -0.09 -0.04 2.97 2.90 1nubA1 VAL 77 H 0.00 0.62 0.35 -0.55 8.24 8.66 1nubA1 VAL 77 HA 0.01 0.14 0.84 -0.75 4.13 4.36 1nubA1 VAL 77 HB 0.00 -0.02 0.09 -0.04 2.12 2.15 1nubA1 VAL 77 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 1nubA1 VAL 77 HG23 -0.00 0.05 -0.14 -0.04 0.95 0.81 1nubA1 CYS 78 H 0.00 0.08 0.12 -0.55 8.50 8.16 1nubA1 CYS 78 HA 0.01 0.21 0.62 -0.75 4.58 4.66 1nubA1 CYS 78 HB2 0.00 -0.09 0.09 -0.04 2.97 2.92 1nubA1 CYS 78 HB3 -0.00 0.16 0.09 -0.04 2.97 3.18 1nubA1 GLN 79 H 0.00 0.57 0.11 -0.55 8.47 8.61 1nubA1 GLN 79 HA 0.00 0.04 0.25 -0.75 4.36 3.89 1nubA1 GLN 79 HB2 -0.00 0.02 -0.31 -0.04 2.15 1.81 1nubA1 GLN 79 HB3 -0.01 -0.05 -0.16 -0.04 2.02 1.76 1nubA1 GLN 79 HG2 -0.01 0.03 -0.18 -0.04 2.40 2.19 1nubA1 GLN 79 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.25 1nubA1 GLN 79 HE21 -0.06 -0.07 -0.16 -0.04 6.97 6.65 1nubA1 GLN 79 HE22 -0.04 0.08 -0.34 -0.04 7.69 7.35 1nubA1 ASP 80 H -0.00 0.13 0.06 -0.55 8.40 8.05 1nubA1 ASP 80 HA 0.01 0.21 0.58 -0.75 4.63 4.68 1nubA1 ASP 80 HB2 0.01 0.11 0.08 -0.04 2.71 2.86 1nubA1 ASP 80 HB3 0.01 -0.05 0.14 -0.04 2.70 2.76 1nubA1 PRO 81 HA 0.04 0.07 0.26 -0.51 4.44 4.30 1nubA1 PRO 81 HB2 0.11 0.01 0.01 -0.04 2.28 2.36 1nubA1 PRO 81 HB3 0.25 -0.01 0.06 -0.04 2.02 2.28 1nubA1 PRO 81 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 1nubA1 PRO 81 HG3 0.07 0.08 -0.01 -0.04 2.03 2.12 1nubA1 PRO 81 HD2 0.03 0.03 0.19 -0.04 3.68 3.90 1nubA1 PRO 81 HD3 0.02 0.44 0.29 -0.04 3.65 4.36 1nubA1 THR 82 H 0.04 0.08 -0.37 -0.55 8.28 7.48 1nubA1 THR 82 HA 0.07 0.11 0.37 -0.75 4.39 4.20 1nubA1 THR 82 HB 0.03 0.03 0.05 -0.04 4.32 4.39 1nubA1 THR 82 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 1nubA1 SER 83 H 0.01 0.32 -0.44 -0.55 8.46 7.80 1nubA1 SER 83 HA 0.00 0.11 0.54 -0.75 4.49 4.39 1nubA1 SER 83 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.03 1nubA1 SER 83 HB3 0.00 -0.08 0.04 -0.04 3.93 3.85 1nubA1 CYS 84 H -0.02 0.36 -0.84 -0.55 8.50 7.46 1nubA1 CYS 84 HA -0.11 0.09 0.75 -0.75 4.58 4.55 1nubA1 CYS 84 HB2 -0.47 0.25 0.08 -0.04 2.97 2.79 1nubA1 CYS 84 HB3 -0.60 -0.09 -0.05 -0.04 2.97 2.20 1nubA1 PRO 85 HA 0.01 0.06 0.37 -0.51 4.44 4.37 1nubA1 PRO 85 HB2 -0.01 -0.00 -0.11 -0.04 2.28 2.12 1nubA1 PRO 85 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1nubA1 PRO 85 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 1nubA1 PRO 85 HG3 -0.02 0.07 0.03 -0.04 2.03 2.07 1nubA1 PRO 85 HD2 -0.08 -0.02 0.13 -0.04 3.68 3.68 1nubA1 PRO 85 HD3 -0.06 0.20 0.21 -0.04 3.65 3.96 1nubA1 ALA 86 H 0.03 0.09 0.15 -0.55 8.40 8.13 1nubA1 ALA 86 HA 0.10 0.13 0.64 -0.75 4.34 4.46 1nubA1 ALA 86 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1nubA1 PRO 87 HA -0.02 0.00 0.46 -0.51 4.44 4.37 1nubA1 PRO 87 HB2 -0.01 -0.03 -0.05 -0.04 2.28 2.14 1nubA1 PRO 87 HB3 -0.08 -0.00 0.12 -0.04 2.02 2.01 1nubA1 PRO 87 HG2 0.02 0.03 0.13 -0.04 2.03 2.16 1nubA1 PRO 87 HG3 0.05 0.16 0.12 -0.04 2.03 2.32 1nubA1 PRO 87 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1nubA1 PRO 87 HD3 0.11 0.16 0.25 -0.04 3.65 4.13 1nubA1 ILE 88 H -0.03 0.11 0.21 -0.55 8.25 7.99 1nubA1 ILE 88 HA 0.05 0.15 0.55 -0.75 4.18 4.17 1nubA1 ILE 88 HB 0.09 0.01 0.12 -0.04 1.89 2.07 1nubA1 ILE 88 HG12 0.09 -0.06 0.06 -0.04 1.49 1.54 1nubA1 ILE 88 HG13 0.30 0.00 -0.40 -0.04 1.21 1.07 1nubA1 ILE 88 HG23 0.04 0.01 0.08 -0.04 0.93 1.02 1nubA1 ILE 88 HD13 0.26 0.01 -0.02 -0.04 0.88 1.09 1nubA1 GLY 89 H -0.03 0.12 -0.02 -0.55 8.43 7.94 1nubA1 GLY 89 HA2 0.12 0.21 0.54 -0.51 4.01 4.37 1nubA1 GLY 89 HA3 0.33 0.02 0.28 -0.51 4.01 4.12 1nubA1 GLU 90 H 0.14 0.21 0.15 -0.55 8.60 8.55 1nubA1 GLU 90 HA 0.03 0.13 0.39 -0.75 4.29 4.09 1nubA1 GLU 90 HB2 0.07 0.02 0.15 -0.04 2.09 2.29 1nubA1 GLU 90 HB3 0.11 0.01 0.09 -0.04 1.99 2.16 1nubA1 GLU 90 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 1nubA1 GLU 90 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 1nubA1 PHE 91 H 0.43 0.04 -0.18 -0.55 8.34 8.09 1nubA1 PHE 91 HA 0.05 0.13 0.41 -0.75 4.62 4.45 1nubA1 PHE 91 HB2 0.04 0.07 0.08 -0.04 3.15 3.30 1nubA1 PHE 91 HB3 0.04 -0.03 0.08 -0.04 3.06 3.10 1nubA1 PHE 91 HD2 0.04 -0.06 -0.10 -0.04 7.28 7.12 1nubA1 PHE 91 HE2 0.03 0.01 -0.09 -0.04 7.38 7.29 1nubA1 PHE 91 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1nubA1 GLU 92 H -0.49 0.27 -0.52 -0.55 8.60 7.32 1nubA1 GLU 92 HA -0.43 0.12 0.72 -0.75 4.29 3.95 1nubA1 GLU 92 HB2 -0.34 0.11 0.17 -0.04 2.09 1.99 1nubA1 GLU 92 HB3 -0.23 -0.02 0.16 -0.04 1.99 1.85 1nubA1 GLU 92 HG2 -0.67 0.07 0.03 -0.04 2.34 1.73 1nubA1 GLU 92 HG3 -1.41 -0.07 -0.00 -0.04 2.34 0.82 1nubA1 LYS 93 H -0.07 0.42 -0.22 -0.55 8.42 8.00 1nubA1 LYS 93 HA 0.00 0.05 0.13 -0.75 4.32 3.74 1nubA1 LYS 93 HB2 0.01 0.11 0.05 -0.04 1.87 2.00 1nubA1 LYS 93 HB3 0.01 0.11 -0.00 -0.04 1.79 1.86 1nubA1 LYS 93 HG2 0.00 0.01 0.10 -0.04 1.46 1.54 1nubA1 LYS 93 HG3 -0.00 -0.06 0.12 -0.04 1.46 1.47 1nubA1 LYS 93 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1nubA1 LYS 93 HD3 -0.00 0.08 -0.06 -0.04 1.68 1.66 1nubA1 LYS 93 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1nubA1 LYS 93 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.90 1nubA1 VAL 94 H 0.02 0.47 0.03 -0.55 8.24 8.22 1nubA1 VAL 94 HA -0.08 0.27 0.83 -0.75 4.13 4.39 1nubA1 VAL 94 HB -0.26 0.07 -0.05 -0.04 2.12 1.83 1nubA1 VAL 94 HG13 -0.08 -0.02 -0.29 -0.04 0.97 0.54 1nubA1 VAL 94 HG23 -0.15 -0.07 -0.30 -0.04 0.95 0.39 1nubA1 CYS 95 H -0.37 0.78 0.26 -0.55 8.50 8.62 1nubA1 CYS 95 HA -0.13 0.10 1.04 -0.75 4.58 4.84 1nubA1 CYS 95 HB2 -0.41 0.11 -0.28 -0.04 2.97 2.35 1nubA1 CYS 95 HB3 -1.31 0.01 0.08 -0.04 2.97 1.72 1nubA1 SER 96 H 0.05 0.67 0.28 -0.55 8.46 8.91 1nubA1 SER 96 HA -0.33 0.08 0.66 -0.75 4.49 4.15 1nubA1 SER 96 HB2 0.30 -0.03 0.17 -0.04 3.95 4.34 1nubA1 SER 96 HB3 0.50 0.03 0.13 -0.04 3.93 4.54 1nubA1 ASN 97 H 0.06 0.43 0.33 -0.55 8.53 8.80 1nubA1 ASN 97 HA 0.07 0.15 0.45 -0.75 4.76 4.67 1nubA1 ASN 97 HB2 -0.13 0.01 0.12 -0.04 2.88 2.84 1nubA1 ASN 97 HB3 -0.07 0.06 -0.02 -0.04 2.79 2.73 1nubA1 ASN 97 HD21 -0.02 0.62 0.18 -0.04 7.03 7.76 1nubA1 ASN 97 HD22 -0.37 -0.06 0.02 -0.04 7.74 7.29 1nubA1 ASP 98 H 0.07 0.02 -0.23 -0.55 8.40 7.71 1nubA1 ASP 98 HA 0.03 0.25 0.72 -0.75 4.63 4.87 1nubA1 ASP 98 HB2 0.03 0.03 0.16 -0.04 2.71 2.88 1nubA1 ASP 98 HB3 0.03 0.06 0.03 -0.04 2.70 2.77 1nubA1 ASN 99 H 0.03 0.30 -0.73 -0.55 8.53 7.58 1nubA1 ASN 99 HA 0.01 0.09 0.19 -0.75 4.76 4.30 1nubA1 ASN 99 HB2 0.04 0.01 -0.17 -0.04 2.88 2.72 1nubA1 ASN 99 HB3 0.03 0.06 0.09 -0.04 2.79 2.93 1nubA1 ASN 99 HD21 0.07 -0.01 -0.06 -0.04 7.03 6.98 1nubA1 ASN 99 HD22 0.04 -0.00 0.03 -0.04 7.74 7.77 1nubA1 LYS 100 H 0.05 -0.01 -0.40 -0.55 8.42 7.50 1nubA1 LYS 100 HA -0.03 0.20 0.87 -0.75 4.32 4.60 1nubA1 LYS 100 HB2 0.10 -0.13 0.02 -0.04 1.87 1.82 1nubA1 LYS 100 HB3 -0.17 0.02 -0.08 -0.04 1.79 1.52 1nubA1 LYS 100 HG2 -0.05 0.06 -0.05 -0.04 1.46 1.38 1nubA1 LYS 100 HG3 0.01 0.19 -0.18 -0.04 1.46 1.44 1nubA1 LYS 100 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.55 1nubA1 LYS 100 HD3 -0.12 -0.01 -0.05 -0.04 1.68 1.45 1nubA1 LYS 100 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1nubA1 LYS 100 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 1nubA1 THR 101 H -0.05 0.21 0.12 -0.55 8.28 8.02 1nubA1 THR 101 HA 0.03 0.26 1.11 -0.75 4.39 5.03 1nubA1 THR 101 HB -0.01 -0.29 0.14 -0.04 4.32 4.11 1nubA1 THR 101 HG23 -0.02 0.03 0.14 -0.04 1.22 1.33 1nubA1 PHE 102 H 0.36 0.23 0.25 -0.55 8.34 8.64 1nubA1 PHE 102 HA -0.01 0.09 0.52 -0.75 4.62 4.46 1nubA1 PHE 102 HB2 0.05 0.02 0.05 -0.04 3.15 3.23 1nubA1 PHE 102 HB3 0.09 -0.13 0.10 -0.04 3.06 3.08 1nubA1 PHE 102 HD2 0.08 0.03 -0.10 -0.04 7.28 7.25 1nubA1 PHE 102 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 1nubA1 PHE 102 HZ -0.07 0.02 -0.05 -0.04 7.32 7.18 1nubA1 ASP 103 H 0.08 0.11 0.17 -0.55 8.40 8.22 1nubA1 ASP 103 HA 0.02 0.19 0.56 -0.75 4.63 4.65 1nubA1 ASP 103 HB2 -0.43 -0.00 0.09 -0.04 2.71 2.32 1nubA1 ASP 103 HB3 -0.05 0.05 0.16 -0.04 2.70 2.81 1nubA1 SER 104 H 0.25 0.15 -0.10 -0.55 8.46 8.21 1nubA1 SER 104 HA 0.04 0.44 0.39 -0.75 4.49 4.61 1nubA1 SER 104 HB2 0.01 -0.01 0.17 -0.04 3.95 4.09 1nubA1 SER 104 HB3 0.13 0.39 -0.06 -0.04 3.93 4.35 1nubA1 SER 105 H 0.00 0.33 0.13 -0.55 8.46 8.38 1nubA1 SER 105 HA -0.10 0.06 0.42 -0.75 4.49 4.12 1nubA1 SER 105 HB2 0.07 0.03 0.11 -0.04 3.95 4.13 1nubA1 SER 105 HB3 0.35 0.03 0.05 -0.04 3.93 4.31 1nubA1 CYS 106 H -0.01 0.13 -0.16 -0.55 8.50 7.91 1nubA1 CYS 106 HA 0.00 0.07 0.26 -0.75 4.58 4.15 1nubA1 CYS 106 HB2 -0.09 0.03 0.08 -0.04 2.97 2.95 1nubA1 CYS 106 HB3 -0.27 -0.01 0.02 -0.04 2.97 2.67 1nubA1 HIS 107 H -0.09 0.06 -0.32 -0.55 8.41 7.52 1nubA1 HIS 107 HA 0.06 0.10 0.35 -0.75 4.63 4.38 1nubA1 HIS 107 HB2 0.15 -0.08 0.14 -0.04 3.26 3.43 1nubA1 HIS 107 HB3 0.21 0.00 0.05 -0.04 3.20 3.41 1nubA1 HIS 107 HD2 0.04 -0.07 0.02 -0.04 6.97 6.92 1nubA1 HIS 107 HE1 0.01 0.22 -0.06 -0.04 7.75 7.88 1nubA1 PHE 108 H 0.11 0.53 -0.13 -0.55 8.34 8.28 1nubA1 PHE 108 HA -1.11 -0.01 0.28 -0.75 4.62 3.03 1nubA1 PHE 108 HB2 -0.70 -0.04 0.04 -0.04 3.15 2.41 1nubA1 PHE 108 HB3 -0.65 0.05 0.16 -0.04 3.06 2.58 1nubA1 PHE 108 HD2 -1.86 0.01 -0.11 -0.04 7.28 5.28 1nubA1 PHE 108 HE2 -0.42 -0.01 -0.11 -0.04 7.38 6.79 1nubA1 PHE 108 HZ -0.25 -0.06 -0.52 -0.04 7.32 6.45 1nubA1 PHE 109 H -0.09 0.79 0.03 -0.55 8.34 8.52 1nubA1 PHE 109 HA -0.30 0.01 0.33 -0.75 4.62 3.91 1nubA1 PHE 109 HB2 -0.20 0.07 0.07 -0.04 3.15 3.05 1nubA1 PHE 109 HB3 -0.18 -0.03 -0.14 -0.04 3.06 2.67 1nubA1 PHE 109 HD2 -0.16 0.04 -0.08 -0.04 7.28 7.03 1nubA1 PHE 109 HE2 -0.07 -0.00 -0.01 -0.04 7.38 7.26 1nubA1 PHE 109 HZ -0.11 0.04 -0.01 -0.04 7.32 7.20 1nubA1 ALA 110 H -0.00 0.56 -0.22 -0.55 8.40 8.19 1nubA1 ALA 110 HA -0.01 0.10 0.51 -0.75 4.34 4.19 1nubA1 ALA 110 HB3 0.01 0.07 -0.01 -0.04 1.41 1.43 1nubA1 THR 111 H -0.10 0.55 -0.10 -0.55 8.28 8.08 1nubA1 THR 111 HA -0.01 0.00 0.49 -0.75 4.39 4.11 1nubA1 THR 111 HB -0.22 0.22 0.27 -0.04 4.32 4.54 1nubA1 THR 111 HG23 0.10 -0.03 -0.16 -0.04 1.22 1.09 1nubA1 LYS 112 H -0.51 0.68 0.03 -0.55 8.42 8.07 1nubA1 LYS 112 HA -0.25 -0.05 0.29 -0.75 4.32 3.56 1nubA1 LYS 112 HB2 -0.92 -0.08 0.01 -0.04 1.87 0.84 1nubA1 LYS 112 HB3 -0.41 0.09 0.05 -0.04 1.79 1.49 1nubA1 LYS 112 HG2 -0.11 0.01 -0.14 -0.04 1.46 1.17 1nubA1 LYS 112 HG3 -0.21 0.02 0.08 -0.04 1.46 1.31 1nubA1 LYS 112 HD2 -0.25 -0.08 -0.17 -0.04 1.69 1.15 1nubA1 LYS 112 HD3 -0.05 -0.10 -0.07 -0.04 1.68 1.42 1nubA1 LYS 112 HE2 -0.09 -0.13 0.09 -0.04 2.99 2.83 1nubA1 LYS 112 HE3 -0.00 -0.09 0.00 -0.04 2.99 2.86 1nubA1 CYS 113 H -0.10 0.27 -0.76 -0.55 8.50 7.37 1nubA1 CYS 113 HA -0.02 0.02 0.44 -0.75 4.58 4.27 1nubA1 CYS 113 HB2 -0.00 0.09 0.15 -0.04 2.97 3.16 1nubA1 CYS 113 HB3 -0.02 0.20 0.25 -0.04 2.97 3.36 1nubA1 THR 114 H -0.04 0.46 0.03 -0.55 8.28 8.19 1nubA1 THR 114 HA -0.01 0.02 0.46 -0.75 4.39 4.11 1nubA1 THR 114 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 1nubA1 THR 114 HG23 -0.01 0.05 0.14 -0.04 1.22 1.36 1nubA1 LEU 115 H -0.04 0.29 -0.43 -0.55 8.37 7.64 1nubA1 LEU 115 HA -0.02 0.05 0.45 -0.75 4.35 4.08 1nubA1 LEU 115 HB2 -0.06 0.17 0.03 -0.04 1.64 1.73 1nubA1 LEU 115 HB3 -0.03 -0.20 0.09 -0.04 1.64 1.46 1nubA1 LEU 115 HG -0.03 -0.20 -0.07 -0.04 1.64 1.31 1nubA1 LEU 115 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.78 1nubA1 LEU 115 HD23 -0.04 0.03 -0.15 -0.04 0.89 0.69 1nubA1 GLU 116 H -0.00 0.45 -0.68 -0.55 8.60 7.82 1nubA1 GLU 116 HA 0.06 -0.03 0.41 -0.75 4.29 3.98 1nubA1 GLU 116 HB2 0.01 0.22 0.22 -0.04 2.09 2.51 1nubA1 GLU 116 HB3 0.02 -0.02 0.10 -0.04 1.99 2.06 1nubA1 GLU 116 HG2 0.04 -0.05 -0.08 -0.04 2.34 2.21 1nubA1 GLU 116 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 1nubA1 GLY 117 H 0.22 0.14 0.18 -0.55 8.43 8.42 1nubA1 GLY 117 HA2 0.21 -0.02 0.35 -0.51 4.01 4.04 1nubA1 GLY 117 HA3 0.06 0.12 0.55 -0.51 4.01 4.22 1nubA1 THR 118 H 0.01 0.54 -0.30 -0.55 8.28 7.98 1nubA1 THR 118 HA -0.12 0.13 0.73 -0.75 4.39 4.37 1nubA1 THR 118 HB -0.03 0.46 0.13 -0.04 4.32 4.85 1nubA1 THR 118 HG23 -0.05 -0.16 -0.02 -0.04 1.22 0.96 1nubA1 LYS 119 H -0.14 0.17 0.17 -0.55 8.42 8.08 1nubA1 LYS 119 HA -0.26 0.14 0.48 -0.75 4.32 3.93 1nubA1 LYS 119 HB2 -0.07 -0.05 0.19 -0.04 1.87 1.90 1nubA1 LYS 119 HB3 -0.05 0.05 -0.00 -0.04 1.79 1.74 1nubA1 LYS 119 HG2 -0.10 0.05 0.06 -0.04 1.46 1.42 1nubA1 LYS 119 HG3 -0.11 0.02 0.08 -0.04 1.46 1.41 1nubA1 LYS 119 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.64 1nubA1 LYS 119 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1nubA1 LYS 119 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1nubA1 LYS 119 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1nubA1 LYS 120 H -0.05 0.09 -0.03 -0.55 8.42 7.88 1nubA1 LYS 120 HA -0.01 0.08 0.31 -0.75 4.32 3.94 1nubA1 LYS 120 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 1nubA1 LYS 120 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.78 1nubA1 LYS 120 HG2 -0.02 0.03 -0.24 -0.04 1.46 1.20 1nubA1 LYS 120 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 1nubA1 LYS 120 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1nubA1 LYS 120 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 1nubA1 LYS 120 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1nubA1 LYS 120 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1nubA1 GLY 121 H -0.02 0.05 -0.37 -0.55 8.43 7.55 1nubA1 GLY 121 HA2 -0.05 0.00 0.36 -0.51 4.01 3.81 1nubA1 GLY 121 HA3 0.02 0.27 0.19 -0.51 4.01 3.98 1nubA1 HIS 122 H 0.14 0.40 -0.25 -0.55 8.41 8.15 1nubA1 HIS 122 HA -0.02 0.00 0.38 -0.75 4.63 4.24 1nubA1 HIS 122 HB2 0.00 0.13 0.24 -0.04 3.26 3.60 1nubA1 HIS 122 HB3 0.03 -0.05 0.02 -0.04 3.20 3.16 1nubA1 HIS 122 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.91 1nubA1 HIS 122 HE1 0.01 -0.19 0.00 -0.04 7.75 7.53 1nubA1 LYS 123 H 0.05 0.36 -0.21 -0.55 8.42 8.07 1nubA1 LYS 123 HA 0.10 0.09 0.50 -0.75 4.32 4.25 1nubA1 LYS 123 HB2 0.01 0.00 0.01 -0.04 1.87 1.86 1nubA1 LYS 123 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 1nubA1 LYS 123 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 1nubA1 LYS 123 HG3 0.05 0.26 0.03 -0.04 1.46 1.75 1nubA1 LYS 123 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 1nubA1 LYS 123 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 1nubA1 LYS 123 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 1nubA1 LYS 123 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 1nubA1 LEU 124 H -0.10 0.31 -0.39 -0.55 8.37 7.65 1nubA1 LEU 124 HA -0.01 -0.11 0.52 -0.75 4.35 4.00 1nubA1 LEU 124 HB2 -0.06 0.06 0.07 -0.04 1.64 1.66 1nubA1 LEU 124 HB3 -0.17 0.17 0.20 -0.04 1.64 1.80 1nubA1 LEU 124 HG -0.32 -0.03 -0.21 -0.04 1.64 1.05 1nubA1 LEU 124 HD13 0.14 -0.04 0.01 -0.04 0.93 0.99 1nubA1 LEU 124 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 1nubA1 HIS 125 H 0.12 0.06 0.27 -0.55 8.41 8.32 1nubA1 HIS 125 HA 0.22 0.15 0.69 -0.75 4.63 4.93 1nubA1 HIS 125 HB2 -0.14 0.01 -0.06 -0.04 3.26 3.04 1nubA1 HIS 125 HB3 0.22 0.03 -0.14 -0.04 3.20 3.28 1nubA1 HIS 125 HD2 -0.09 0.09 -0.22 -0.04 6.97 6.70 1nubA1 HIS 125 HE1 -0.00 -0.04 0.08 -0.04 7.75 7.75 1nubA1 LEU 126 H 0.06 0.12 0.11 -0.55 8.37 8.12 1nubA1 LEU 126 HA -0.87 -0.01 0.54 -0.75 4.35 3.26 1nubA1 LEU 126 HB2 -1.05 -0.05 0.05 -0.04 1.64 0.54 1nubA1 LEU 126 HB3 -0.20 0.01 0.16 -0.04 1.64 1.57 1nubA1 LEU 126 HG -0.22 0.09 -0.35 -0.04 1.64 1.12 1nubA1 LEU 126 HD13 -0.60 0.02 -0.16 -0.04 0.93 0.15 1nubA1 LEU 126 HD23 -0.21 -0.00 -0.08 -0.04 0.89 0.56 1nubA1 ASP 127 H -0.27 0.57 0.38 -0.55 8.40 8.54 1nubA1 ASP 127 HA 0.10 0.12 0.68 -0.75 4.63 4.77 1nubA1 ASP 127 HB2 -0.00 -0.09 -0.50 -0.04 2.71 2.08 1nubA1 ASP 127 HB3 -0.26 0.06 -0.02 -0.04 2.70 2.45 1nubA1 TYR 128 H -0.40 0.39 0.24 -0.55 8.29 7.96 1nubA1 TYR 128 HA -0.05 0.04 0.42 -0.75 4.56 4.21 1nubA1 TYR 128 HB2 -0.01 0.04 -0.01 -0.04 3.06 3.05 1nubA1 TYR 128 HB3 -0.02 0.18 -0.08 -0.04 2.98 3.02 1nubA1 TYR 128 HD2 -0.00 0.21 -0.37 -0.04 7.15 6.94 1nubA1 TYR 128 HE2 0.01 0.09 -0.19 -0.04 6.85 6.72 1nubA1 ILE 129 H 0.12 0.12 0.08 -0.55 8.25 8.02 1nubA1 ILE 129 HA -0.02 -0.04 0.56 -0.75 4.18 3.92 1nubA1 ILE 129 HB 0.09 -0.02 0.12 -0.04 1.89 2.04 1nubA1 ILE 129 HG12 0.05 0.01 0.02 -0.04 1.49 1.52 1nubA1 ILE 129 HG13 -0.00 -0.01 0.03 -0.04 1.21 1.18 1nubA1 ILE 129 HG23 0.08 0.01 -0.07 -0.04 0.93 0.91 1nubA1 ILE 129 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 1nubA1 GLY 130 H 0.01 0.58 0.33 -0.55 8.43 8.81 1nubA1 GLY 130 HA2 0.08 0.06 0.31 -0.51 4.01 3.95 1nubA1 GLY 130 HA3 0.16 0.08 0.65 -0.51 4.01 4.39 1nubA1 PRO 131 HA 0.01 0.02 0.25 -0.51 4.44 4.22 1nubA1 PRO 131 HB2 0.05 0.08 -0.02 -0.04 2.28 2.35 1nubA1 PRO 131 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 1nubA1 PRO 131 HG2 0.09 0.05 -0.06 -0.04 2.03 2.07 1nubA1 PRO 131 HG3 0.07 -0.06 -0.03 -0.04 2.03 1.97 1nubA1 PRO 131 HD2 0.11 0.04 0.11 -0.04 3.68 3.90 1nubA1 PRO 131 HD3 0.07 0.38 0.09 -0.04 3.65 4.15 1nubA1 CYS 132 H 0.01 0.01 0.04 -0.55 8.50 8.01 1nubA1 CYS 132 HA 0.13 0.09 0.33 -0.75 4.58 4.38 1nubA1 CYS 132 HB2 0.03 -0.03 -0.00 -0.04 2.97 2.92 1nubA1 CYS 132 HB3 0.06 0.05 -0.06 -0.04 2.97 2.99 1nubA1 LYS 133 H 0.25 0.26 0.15 -0.55 8.42 8.52 1nubA1 LYS 133 HA 0.11 0.08 0.69 -0.75 4.32 4.45 1nubA1 LYS 133 HB2 0.08 -0.06 0.03 -0.04 1.87 1.88 1nubA1 LYS 133 HB3 0.11 0.11 -0.30 -0.04 1.79 1.67 1nubA1 LYS 133 HG2 0.17 0.06 -0.12 -0.04 1.46 1.53 1nubA1 LYS 133 HG3 0.00 0.00 -0.34 -0.04 1.46 1.08 1nubA1 LYS 133 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 1nubA1 LYS 133 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 1nubA1 LYS 133 HE2 -0.22 0.06 -0.07 -0.04 2.99 2.72 1nubA1 LYS 133 HE3 -0.21 -0.01 -0.11 -0.04 2.99 2.61 1nubA1 TYR 134 H 0.17 0.11 0.10 -0.55 8.29 8.12 1nubA1 TYR 134 HA 0.03 0.06 0.49 -0.75 4.56 4.38 1nubA1 TYR 134 HB2 0.01 -0.02 0.07 -0.04 3.06 3.09 1nubA1 TYR 134 HB3 0.00 -0.02 0.10 -0.04 2.98 3.03 1nubA1 TYR 134 HD2 -0.01 -0.02 -0.08 -0.04 7.15 7.00 1nubA1 TYR 134 HE2 -0.02 -0.03 -0.06 -0.04 6.85 6.70 1nubA1 ILE 135 H -0.50 0.20 0.19 -0.55 8.25 7.58 1nubA1 ILE 135 HA -0.32 0.17 0.82 -0.75 4.18 4.10 1nubA1 ILE 135 HB -0.16 -0.06 0.17 -0.04 1.89 1.79 1nubA1 ILE 135 HG12 -0.04 0.15 -0.11 -0.04 1.49 1.45 1nubA1 ILE 135 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.11 1nubA1 ILE 135 HG23 -0.10 0.04 -0.03 -0.04 0.93 0.80 1nubA1 ILE 135 HD13 -0.26 0.03 -0.15 -0.04 0.88 0.46 1nubA1 PRO 136 HA -0.29 0.07 0.52 -0.51 4.44 4.24 1nubA1 PRO 136 HB2 -0.23 0.08 0.03 -0.04 2.28 2.11 1nubA1 PRO 136 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1nubA1 PRO 136 HG2 -0.58 -0.02 -0.01 -0.04 2.03 1.39 1nubA1 PRO 136 HG3 -0.20 0.02 0.04 -0.04 2.03 1.85 1nubA1 PRO 136 HD2 -0.24 0.09 0.23 -0.04 3.68 3.72 1nubA1 PRO 136 HD3 -0.25 0.18 0.05 -0.04 3.65 3.59 1nubA1 PRO 137 HA -0.05 0.14 0.58 -0.51 4.44 4.60 1nubA1 PRO 137 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.18 1nubA1 PRO 137 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1nubA1 PRO 137 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.95 1nubA1 PRO 137 HG3 0.02 0.03 0.04 -0.04 2.03 2.09 1nubA1 PRO 137 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 1nubA1 PRO 137 HD3 0.07 0.16 0.17 -0.04 3.65 4.01 1nubA1 CYS 138 H 0.04 0.18 0.10 -0.55 8.50 8.28 1nubA1 CYS 138 HA 0.27 0.05 0.56 -0.75 4.58 4.70 1nubA1 CYS 138 HB2 0.15 0.19 -0.00 -0.04 2.97 3.26 1nubA1 CYS 138 HB3 0.03 -0.03 0.20 -0.04 2.97 3.13 1nubA1 LEU 139 H 0.07 0.18 0.16 -0.55 8.37 8.23 1nubA1 LEU 139 HA 0.02 0.14 0.48 -0.75 4.35 4.23 1nubA1 LEU 139 HB2 0.04 -0.09 0.14 -0.04 1.64 1.69 1nubA1 LEU 139 HB3 0.02 -0.08 0.12 -0.04 1.64 1.66 1nubA1 LEU 139 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1nubA1 LEU 139 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 1nubA1 LEU 139 HD23 -0.00 0.06 0.05 -0.04 0.89 0.96 1nubA1 ASP 140 H 0.01 0.18 0.16 -0.55 8.40 8.20 1nubA1 ASP 140 HA 0.00 0.15 0.38 -0.75 4.63 4.40 1nubA1 ASP 140 HB2 0.00 -0.04 0.11 -0.04 2.71 2.75 1nubA1 ASP 140 HB3 0.00 0.06 0.02 -0.04 2.70 2.74 1nubA1 SER 141 H 0.01 0.04 -0.24 -0.55 8.46 7.73 1nubA1 SER 141 HA 0.00 0.14 0.42 -0.75 4.49 4.30 1nubA1 SER 141 HB2 0.01 0.07 0.01 -0.04 3.95 3.99 1nubA1 SER 141 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 1nubA1 GLU 142 H 0.03 0.05 -0.21 -0.55 8.60 7.92 1nubA1 GLU 142 HA 0.02 0.05 0.34 -0.75 4.29 3.94 1nubA1 GLU 142 HB2 0.06 0.12 0.08 -0.04 2.09 2.31 1nubA1 GLU 142 HB3 0.06 0.03 0.06 -0.04 1.99 2.10 1nubA1 GLU 142 HG2 0.05 -0.04 0.07 -0.04 2.34 2.39 1nubA1 GLU 142 HG3 0.07 -0.12 0.15 -0.04 2.34 2.40 1nubA1 LEU 143 H 0.00 0.48 -0.22 -0.55 8.37 8.08 1nubA1 LEU 143 HA -0.06 0.01 0.32 -0.75 4.35 3.87 1nubA1 LEU 143 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 1nubA1 LEU 143 HB3 -0.01 0.10 0.03 -0.04 1.64 1.72 1nubA1 LEU 143 HG 0.01 0.05 -0.17 -0.04 1.64 1.48 1nubA1 LEU 143 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1nubA1 LEU 143 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1nubA1 THR 144 H -0.01 0.30 -0.61 -0.55 8.28 7.42 1nubA1 THR 144 HA -0.01 0.11 0.61 -0.75 4.39 4.35 1nubA1 THR 144 HB -0.01 -0.03 -0.00 -0.04 4.32 4.24 1nubA1 THR 144 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 1nubA1 GLU 145 H -0.02 0.38 0.00 -0.55 8.60 8.42 1nubA1 GLU 145 HA -0.05 0.08 0.63 -0.75 4.29 4.19 1nubA1 GLU 145 HB2 -0.03 0.09 0.14 -0.04 2.09 2.25 1nubA1 GLU 145 HB3 -0.05 -0.08 0.03 -0.04 1.99 1.85 1nubA1 GLU 145 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1nubA1 GLU 145 HG3 -0.01 0.13 0.02 -0.04 2.34 2.43 1nubA1 PHE 146 H 0.01 0.48 -0.05 -0.55 8.34 8.23 1nubA1 PHE 146 HA -0.25 -0.03 0.25 -0.75 4.62 3.84 1nubA1 PHE 146 HB2 -0.28 -0.02 0.04 -0.04 3.15 2.85 1nubA1 PHE 146 HB3 -0.54 0.15 0.06 -0.04 3.06 2.68 1nubA1 PHE 146 HD2 -1.07 0.02 -0.13 -0.04 7.28 6.06 1nubA1 PHE 146 HE2 -0.31 0.05 -0.17 -0.04 7.38 6.90 1nubA1 PHE 146 HZ 0.05 0.03 -0.06 -0.04 7.32 7.31 1nubA1 PRO 147 HA -0.39 0.02 0.36 -0.51 4.44 3.92 1nubA1 PRO 147 HB2 -0.14 0.00 0.04 -0.04 2.28 2.14 1nubA1 PRO 147 HB3 -0.30 0.20 0.16 -0.04 2.02 2.05 1nubA1 PRO 147 HG2 -0.08 0.07 0.06 -0.04 2.03 2.04 1nubA1 PRO 147 HG3 -0.79 0.00 0.05 -0.04 2.03 1.25 1nubA1 PRO 147 HD2 -0.15 0.22 -0.37 -0.04 3.68 3.34 1nubA1 PRO 147 HD3 -0.21 0.19 -0.11 -0.04 3.65 3.49 1nubA1 LEU 148 H -0.15 0.34 -0.18 -0.55 8.37 7.83 1nubA1 LEU 148 HA -0.14 0.03 0.41 -0.75 4.35 3.90 1nubA1 LEU 148 HB2 -0.08 0.08 0.22 -0.04 1.64 1.82 1nubA1 LEU 148 HB3 -0.06 -0.08 0.05 -0.04 1.64 1.51 1nubA1 LEU 148 HG -0.07 0.10 0.12 -0.04 1.64 1.75 1nubA1 LEU 148 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.88 1nubA1 LEU 148 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1nubA1 ARG 149 H -0.17 0.59 -0.03 -0.55 8.46 8.30 1nubA1 ARG 149 HA -0.07 -0.00 0.38 -0.75 4.34 3.90 1nubA1 ARG 149 HB2 -0.24 0.11 -0.04 -0.04 1.90 1.68 1nubA1 ARG 149 HB3 -0.12 -0.03 -0.01 -0.04 1.80 1.59 1nubA1 ARG 149 HG2 -0.06 -0.03 -0.02 -0.04 1.67 1.52 1nubA1 ARG 149 HG3 -0.10 0.05 -0.10 -0.04 1.67 1.49 1nubA1 ARG 149 HD2 -0.09 0.01 -0.12 -0.04 3.22 2.98 1nubA1 ARG 149 HD3 -0.06 -0.00 -0.04 -0.04 3.22 3.08 1nubA1 MET 150 H -0.37 0.69 -0.19 -0.55 8.47 8.06 1nubA1 MET 150 HA -0.21 0.01 0.46 -0.75 4.52 4.03 1nubA1 MET 150 HB2 -0.98 0.07 0.08 -0.04 2.15 1.28 1nubA1 MET 150 HB3 -0.20 0.09 0.18 -0.04 2.03 2.06 1nubA1 MET 150 HG2 0.12 -0.00 -0.06 -0.04 2.63 2.65 1nubA1 MET 150 HG3 -0.16 -0.03 -0.20 -0.04 2.56 2.12 1nubA1 MET 150 HE3 -0.27 0.02 -0.02 -0.04 2.10 1.80 1nubA1 ARG 151 H -0.15 0.68 0.01 -0.55 8.46 8.45 1nubA1 ARG 151 HA -0.16 -0.02 0.33 -0.75 4.34 3.73 1nubA1 ARG 151 HB2 -0.39 -0.08 0.11 -0.04 1.90 1.50 1nubA1 ARG 151 HB3 -0.22 0.05 0.16 -0.04 1.80 1.75 1nubA1 ARG 151 HG2 -0.28 0.28 0.26 -0.04 1.67 1.89 1nubA1 ARG 151 HG3 -0.89 -0.08 -0.06 -0.04 1.67 0.60 1nubA1 ARG 151 HD2 -0.45 -0.07 0.04 -0.04 3.22 2.70 1nubA1 ARG 151 HD3 -0.13 0.11 0.04 -0.04 3.22 3.20 1nubA1 ASP 152 H -0.07 0.37 -0.37 -0.55 8.40 7.79 1nubA1 ASP 152 HA 0.26 0.05 0.60 -0.75 4.63 4.78 1nubA1 ASP 152 HB2 0.04 0.14 0.16 -0.04 2.71 3.01 1nubA1 ASP 152 HB3 0.09 -0.04 -0.02 -0.04 2.70 2.69 1nubA1 TRP 153 H 0.19 0.53 -0.04 -0.55 7.97 8.11 1nubA1 TRP 153 HA -0.01 -0.03 0.43 -0.75 4.62 4.26 1nubA1 TRP 153 HB2 -0.07 0.10 0.23 -0.04 3.23 3.45 1nubA1 TRP 153 HB3 -0.07 0.18 0.28 -0.04 3.23 3.58 1nubA1 TRP 153 HD1 -0.01 -0.03 0.05 -0.04 7.22 7.18 1nubA1 TRP 153 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 1nubA1 TRP 153 HE3 0.03 0.06 -0.10 -0.04 7.59 7.54 1nubA1 TRP 153 HZ2 0.05 -0.04 -0.16 -0.04 7.44 7.25 1nubA1 TRP 153 HZ3 0.12 0.00 -0.07 -0.04 7.13 7.14 1nubA1 TRP 153 HH2 0.09 -0.00 -0.08 -0.04 7.19 7.16 1nubA1 LEU 154 H 0.21 0.67 -0.08 -0.55 8.37 8.62 1nubA1 LEU 154 HA -0.01 0.01 0.33 -0.75 4.35 3.93 1nubA1 LEU 154 HB2 0.06 0.08 0.04 -0.04 1.64 1.78 1nubA1 LEU 154 HB3 0.19 -0.03 -0.10 -0.04 1.64 1.66 1nubA1 LEU 154 HG 0.25 0.16 -0.08 -0.04 1.64 1.94 1nubA1 LEU 154 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 1nubA1 LEU 154 HD23 0.47 -0.02 -0.04 -0.04 0.89 1.27 1nubA1 LYS 155 H 0.05 0.43 -0.27 -0.55 8.42 8.07 1nubA1 LYS 155 HA -0.09 -0.02 0.47 -0.75 4.32 3.92 1nubA1 LYS 155 HB2 0.13 0.09 0.22 -0.04 1.87 2.26 1nubA1 LYS 155 HB3 0.07 0.11 0.24 -0.04 1.79 2.17 1nubA1 LYS 155 HG2 -0.09 -0.05 -0.28 -0.04 1.46 0.99 1nubA1 LYS 155 HG3 -0.10 0.01 0.10 -0.04 1.46 1.44 1nubA1 LYS 155 HD2 -0.13 -0.06 0.02 -0.04 1.69 1.47 1nubA1 LYS 155 HD3 -0.16 0.02 0.01 -0.04 1.68 1.51 1nubA1 LYS 155 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1nubA1 LYS 155 HE3 0.04 0.09 0.06 -0.04 2.99 3.15 1nubA1 ASN 156 H -0.09 0.66 -0.04 -0.55 8.53 8.51 1nubA1 ASN 156 HA -0.12 -0.01 0.49 -0.75 4.76 4.36 1nubA1 ASN 156 HB2 -0.19 0.14 0.17 -0.04 2.88 2.96 1nubA1 ASN 156 HB3 -0.12 -0.06 0.03 -0.04 2.79 2.59 1nubA1 ASN 156 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 1nubA1 ASN 156 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1nubA1 VAL 157 H -0.42 0.73 -0.10 -0.55 8.24 7.90 1nubA1 VAL 157 HA -0.35 -0.03 0.34 -0.75 4.13 3.35 1nubA1 VAL 157 HB -0.43 0.13 0.16 -0.04 2.12 1.95 1nubA1 VAL 157 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 1nubA1 VAL 157 HG23 -1.55 0.02 -0.01 -0.04 0.95 -0.63 1nubA1 LEU 158 H -0.35 0.49 -0.33 -0.55 8.37 7.63 1nubA1 LEU 158 HA -0.55 -0.03 0.39 -0.75 4.35 3.41 1nubA1 LEU 158 HB2 -0.65 0.10 0.16 -0.04 1.64 1.21 1nubA1 LEU 158 HB3 -0.34 0.17 0.17 -0.04 1.64 1.59 1nubA1 LEU 158 HG -0.43 -0.02 -0.02 -0.04 1.64 1.13 1nubA1 LEU 158 HD13 -1.73 -0.01 -0.01 -0.04 0.93 -0.87 1nubA1 LEU 158 HD23 -0.23 -0.03 -0.07 -0.04 0.89 0.52 1nubA1 VAL 159 H -0.20 0.43 -0.10 -0.55 8.24 7.82 1nubA1 VAL 159 HA -0.20 0.10 0.48 -0.75 4.13 3.76 1nubA1 VAL 159 HB -0.05 -0.05 0.04 -0.04 2.12 2.02 1nubA1 VAL 159 HG13 -0.23 0.06 0.01 -0.04 0.97 0.77 1nubA1 VAL 159 HG23 -0.08 0.02 0.11 -0.04 0.95 0.96 1nubA1 THR 160 H -0.10 0.49 -0.09 -0.55 8.28 8.03 1nubA1 THR 160 HA -0.00 0.08 0.55 -0.75 4.39 4.26 1nubA1 THR 160 HB -0.04 -0.07 0.06 -0.04 4.32 4.23 1nubA1 THR 160 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.13 1nubA1 LEU 161 H -0.09 0.28 -0.39 -0.55 8.37 7.63 1nubA1 LEU 161 HA -0.12 0.05 0.69 -0.75 4.35 4.21 1nubA1 LEU 161 HB2 -0.14 0.31 0.21 -0.04 1.64 1.99 1nubA1 LEU 161 HB3 -0.38 -0.07 -0.11 -0.04 1.64 1.04 1nubA1 LEU 161 HG -0.05 0.02 0.01 -0.04 1.64 1.58 1nubA1 LEU 161 HD13 0.21 -0.02 -0.07 -0.04 0.93 1.00 1nubA1 LEU 161 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.78 1nubA1 TYR 162 H 0.11 0.63 -0.08 -0.55 8.29 8.40 1nubA1 TYR 162 HA -0.00 -0.01 0.77 -0.75 4.56 4.57 1nubA1 TYR 162 HB2 -0.07 0.16 0.19 -0.04 3.06 3.30 1nubA1 TYR 162 HB3 0.01 -0.10 -0.04 -0.04 2.98 2.81 1nubA1 TYR 162 HD2 -0.18 0.03 -0.12 -0.04 7.15 6.85 1nubA1 TYR 162 HE2 -0.09 -0.03 -0.08 -0.04 6.85 6.61 1nubA1 GLU 163 H 0.01 0.05 -0.04 -0.55 8.60 8.07 1nubA1 GLU 163 HA -0.04 0.33 0.96 -0.75 4.29 4.79 1nubA1 GLU 163 HB2 -0.04 -0.12 0.00 -0.04 2.09 1.89 1nubA1 GLU 163 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.87 1nubA1 GLU 163 HG2 0.03 0.26 -0.05 -0.04 2.34 2.54 1nubA1 GLU 163 HG3 -0.02 0.06 -0.39 -0.04 2.34 1.95 1nubA1 ARG 164 H -0.01 0.03 0.18 -0.55 8.46 8.11 1nubA1 ARG 164 HA -0.06 0.29 0.85 -0.75 4.34 4.67 1nubA1 ARG 164 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.82 1nubA1 ARG 164 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.82 1nubA1 ARG 164 HG2 -0.05 0.06 -0.03 -0.04 1.67 1.61 1nubA1 ARG 164 HG3 -0.06 0.03 -0.52 -0.04 1.67 1.08 1nubA1 ARG 164 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1nubA1 ARG 164 HD3 -0.03 0.04 -0.02 -0.04 3.22 3.16 1nubA1 ASP 165 H -0.02 0.23 0.14 -0.55 8.40 8.20 1nubA1 ASP 165 HA 0.02 0.12 0.32 -0.75 4.63 4.34 1nubA1 ASP 165 HB2 -0.00 0.00 0.05 -0.04 2.71 2.72 1nubA1 ASP 165 HB3 0.00 0.08 0.05 -0.04 2.70 2.80 1nubA1 GLU 166 H -0.00 0.01 -0.35 -0.55 8.60 7.72 1nubA1 GLU 166 HA 0.01 0.13 0.36 -0.75 4.29 4.03 1nubA1 GLU 166 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.01 1nubA1 GLU 166 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 1nubA1 GLU 166 HG2 -0.01 0.04 0.00 -0.04 2.34 2.34 1nubA1 GLU 166 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1nubA1 ASP 167 H 0.00 0.14 -0.24 -0.55 8.40 7.75 1nubA1 ASP 167 HA -0.05 0.11 0.53 -0.75 4.63 4.47 1nubA1 ASP 167 HB2 0.03 0.09 0.25 -0.04 2.71 3.04 1nubA1 ASP 167 HB3 -0.15 0.23 0.29 -0.04 2.70 3.03 1nubA1 ASN 168 H 0.08 0.27 -0.21 -0.55 8.53 8.12 1nubA1 ASN 168 HA 0.32 0.05 0.30 -0.75 4.76 4.68 1nubA1 ASN 168 HB2 0.06 0.03 0.10 -0.04 2.88 3.03 1nubA1 ASN 168 HB3 0.07 -0.04 0.15 -0.04 2.79 2.93 1nubA1 ASN 168 HD21 0.07 0.06 -0.13 -0.04 7.03 6.98 1nubA1 ASN 168 HD22 0.02 -0.07 -0.01 -0.04 7.74 7.64 1nubA1 ASN 169 H 0.09 0.39 -0.91 -0.55 8.53 7.55 1nubA1 ASN 169 HA 0.05 0.09 0.36 -0.75 4.76 4.50 1nubA1 ASN 169 HB2 0.04 0.19 0.11 -0.04 2.88 3.19 1nubA1 ASN 169 HB3 0.05 -0.04 -0.02 -0.04 2.79 2.73 1nubA1 ASN 169 HD21 0.01 -0.14 0.04 -0.04 7.03 6.91 1nubA1 ASN 169 HD22 0.02 0.56 0.20 -0.04 7.74 8.47 1nubA1 LEU 170 H 0.13 0.17 -0.00 -0.55 8.37 8.12 1nubA1 LEU 170 HA 0.07 0.16 0.63 -0.75 4.35 4.46 1nubA1 LEU 170 HB2 0.15 0.03 0.02 -0.04 1.64 1.79 1nubA1 LEU 170 HB3 0.08 -0.00 0.13 -0.04 1.64 1.81 1nubA1 LEU 170 HG 0.08 -0.00 0.04 -0.04 1.64 1.72 1nubA1 LEU 170 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 1nubA1 LEU 170 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.74 1nubA1 LEU 171 H 0.12 0.17 -0.59 -0.55 8.37 7.53 1nubA1 LEU 171 HA 0.11 0.11 0.55 -0.75 4.35 4.37 1nubA1 LEU 171 HB2 0.06 0.13 -0.01 -0.04 1.64 1.79 1nubA1 LEU 171 HB3 0.01 -0.10 -0.07 -0.04 1.64 1.43 1nubA1 LEU 171 HG 0.26 -0.03 -0.12 -0.04 1.64 1.71 1nubA1 LEU 171 HD13 -0.18 -0.01 -0.14 -0.04 0.93 0.55 1nubA1 LEU 171 HD23 0.07 0.01 -0.11 -0.04 0.89 0.82 1nubA1 THR 172 H 0.04 0.14 0.13 -0.55 8.28 8.04 1nubA1 THR 172 HA 0.01 0.19 0.45 -0.75 4.39 4.29 1nubA1 THR 172 HB -0.00 -0.09 0.18 -0.04 4.32 4.36 1nubA1 THR 172 HG23 0.03 0.07 0.08 -0.04 1.22 1.36 1nubA1 GLU 173 H -0.02 0.17 0.16 -0.55 8.60 8.37 1nubA1 GLU 173 HA -0.04 0.19 0.46 -0.75 4.29 4.15 1nubA1 GLU 173 HB2 -0.03 -0.04 0.15 -0.04 2.09 2.13 1nubA1 GLU 173 HB3 -0.03 0.03 0.01 -0.04 1.99 1.96 1nubA1 GLU 173 HG2 -0.01 0.02 0.08 -0.04 2.34 2.38 1nubA1 GLU 173 HG3 -0.02 0.02 0.04 -0.04 2.34 2.35 1nubA1 LYS 174 H -0.05 0.10 -0.05 -0.55 8.42 7.87 1nubA1 LYS 174 HA -0.09 0.09 0.33 -0.75 4.32 3.90 1nubA1 LYS 174 HB2 -0.05 0.02 0.07 -0.04 1.87 1.87 1nubA1 LYS 174 HB3 -0.06 0.00 -0.03 -0.04 1.79 1.66 1nubA1 LYS 174 HG2 -0.11 0.03 -0.22 -0.04 1.46 1.12 1nubA1 LYS 174 HG3 -0.07 0.03 -0.00 -0.04 1.46 1.37 1nubA1 LYS 174 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 1nubA1 LYS 174 HD3 -0.04 -0.05 -0.18 -0.04 1.68 1.38 1nubA1 LYS 174 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 1nubA1 LYS 174 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 1nubA1 GLN 175 H -0.12 0.06 -0.46 -0.55 8.47 7.40 1nubA1 GLN 175 HA -0.68 0.06 0.46 -0.75 4.36 3.45 1nubA1 GLN 175 HB2 -0.08 0.04 0.03 -0.04 2.15 2.10 1nubA1 GLN 175 HB3 -0.19 0.08 -0.04 -0.04 2.02 1.82 1nubA1 GLN 175 HG2 0.18 0.11 0.01 -0.04 2.40 2.66 1nubA1 GLN 175 HG3 -0.04 -0.18 -0.08 -0.04 2.39 2.04 1nubA1 GLN 175 HE21 0.10 0.48 -0.07 -0.04 6.97 7.44 1nubA1 GLN 175 HE22 0.10 0.06 0.05 -0.04 7.69 7.87 1nubA1 LYS 176 H -0.12 0.58 -0.16 -0.55 8.42 8.16 1nubA1 LYS 176 HA -0.10 0.03 0.30 -0.75 4.32 3.79 1nubA1 LYS 176 HB2 -0.06 0.06 0.17 -0.04 1.87 2.01 1nubA1 LYS 176 HB3 -0.04 -0.06 -0.01 -0.04 1.79 1.63 1nubA1 LYS 176 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 1nubA1 LYS 176 HG3 -0.02 0.41 -0.16 -0.04 1.46 1.65 1nubA1 LYS 176 HD2 -0.02 -0.14 -0.05 -0.04 1.69 1.44 1nubA1 LYS 176 HD3 -0.01 -0.10 -0.01 -0.04 1.68 1.52 1nubA1 LYS 176 HE2 0.01 -0.12 -0.01 -0.04 2.99 2.83 1nubA1 LYS 176 HE3 0.03 0.35 0.07 -0.04 2.99 3.40 1nubA1 LEU 177 H -0.14 0.53 -0.34 -0.55 8.37 7.88 1nubA1 LEU 177 HA -0.08 0.01 0.37 -0.75 4.35 3.89 1nubA1 LEU 177 HB2 -0.08 0.02 0.07 -0.04 1.64 1.61 1nubA1 LEU 177 HB3 -0.12 0.16 0.10 -0.04 1.64 1.73 1nubA1 LEU 177 HG -0.08 -0.01 -0.12 -0.04 1.64 1.39 1nubA1 LEU 177 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 1nubA1 LEU 177 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 1nubA1 ARG 178 H -0.33 0.35 -0.20 -0.55 8.46 7.73 1nubA1 ARG 178 HA -0.19 -0.02 0.40 -0.75 4.34 3.78 1nubA1 ARG 178 HB2 -1.09 0.15 0.17 -0.04 1.90 1.09 1nubA1 ARG 178 HB3 -0.33 -0.09 0.06 -0.04 1.80 1.39 1nubA1 ARG 178 HG2 -0.43 0.35 0.21 -0.04 1.67 1.75 1nubA1 ARG 178 HG3 -0.43 -0.07 0.03 -0.04 1.67 1.15 1nubA1 ARG 178 HD2 -0.14 -0.05 0.02 -0.04 3.22 3.02 1nubA1 ARG 178 HD3 -0.17 -0.05 -0.04 -0.04 3.22 2.91 1nubA1 VAL 179 H -0.31 0.53 -0.14 -0.55 8.24 7.77 1nubA1 VAL 179 HA -0.14 0.02 0.40 -0.75 4.13 3.65 1nubA1 VAL 179 HB -0.13 0.07 0.05 -0.04 2.12 2.06 1nubA1 VAL 179 HG13 -0.21 0.04 -0.03 -0.04 0.97 0.74 1nubA1 VAL 179 HG23 0.10 0.03 -0.19 -0.04 0.95 0.85 1nubA1 LYS 180 H -0.07 0.47 -0.24 -0.55 8.42 8.02 1nubA1 LYS 180 HA 0.09 0.03 0.38 -0.75 4.32 4.06 1nubA1 LYS 180 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 1nubA1 LYS 180 HB3 -0.04 0.20 0.23 -0.04 1.79 2.13 1nubA1 LYS 180 HG2 -0.01 -0.04 -0.17 -0.04 1.46 1.20 1nubA1 LYS 180 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1nubA1 LYS 180 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 1nubA1 LYS 180 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1nubA1 LYS 180 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1nubA1 LYS 180 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1nubA1 LYS 181 H -0.06 0.56 -0.13 -0.55 8.42 8.23 1nubA1 LYS 181 HA -0.03 -0.03 0.37 -0.75 4.32 3.87 1nubA1 LYS 181 HB2 -0.08 0.23 0.20 -0.04 1.87 2.17 1nubA1 LYS 181 HB3 -0.05 -0.09 0.01 -0.04 1.79 1.62 1nubA1 LYS 181 HG2 -0.06 0.21 0.09 -0.04 1.46 1.66 1nubA1 LYS 181 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.31 1nubA1 LYS 181 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.59 1nubA1 LYS 181 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1nubA1 LYS 181 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.92 1nubA1 LYS 181 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1nubA1 ILE 182 H -0.10 0.54 -0.11 -0.55 8.25 8.03 1nubA1 ILE 182 HA -0.12 -0.06 0.39 -0.75 4.18 3.64 1nubA1 ILE 182 HB -0.33 0.21 0.19 -0.04 1.89 1.93 1nubA1 ILE 182 HG12 -0.10 0.39 0.12 -0.04 1.49 1.86 1nubA1 ILE 182 HG13 -0.08 -0.03 -0.01 -0.04 1.21 1.04 1nubA1 ILE 182 HG23 -0.21 -0.01 -0.00 -0.04 0.93 0.67 1nubA1 ILE 182 HD13 -0.06 -0.03 0.04 -0.04 0.88 0.79 1nubA1 HIS 183 H -0.08 0.71 -0.19 -0.55 8.41 8.30 1nubA1 HIS 183 HA -0.04 -0.02 0.43 -0.75 4.63 4.24 1nubA1 HIS 183 HB2 -0.04 0.19 0.24 -0.04 3.26 3.62 1nubA1 HIS 183 HB3 -0.03 -0.10 0.05 -0.04 3.20 3.08 1nubA1 HIS 183 HD2 -0.04 -0.12 -0.22 -0.04 6.97 6.55 1nubA1 HIS 183 HE1 -0.03 0.27 0.20 -0.04 7.75 8.14 1nubA1 GLU 184 H 0.03 0.51 -0.06 -0.55 8.60 8.53 1nubA1 GLU 184 HA 0.01 -0.00 0.43 -0.75 4.29 3.98 1nubA1 GLU 184 HB2 -0.01 0.11 0.23 -0.04 2.09 2.38 1nubA1 GLU 184 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1nubA1 GLU 184 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 1nubA1 GLU 184 HG3 0.01 0.17 -0.02 -0.04 2.34 2.46 1nubA1 ASN 185 H -0.03 0.66 -0.10 -0.55 8.53 8.52 1nubA1 ASN 185 HA -0.02 -0.03 0.35 -0.75 4.76 4.29 1nubA1 ASN 185 HB2 -0.05 -0.04 0.10 -0.04 2.88 2.85 1nubA1 ASN 185 HB3 -0.07 0.20 0.20 -0.04 2.79 3.08 1nubA1 ASN 185 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.90 1nubA1 ASN 185 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.64 1nubA1 GLU 186 H -0.03 0.68 0.03 -0.55 8.60 8.73 1nubA1 GLU 186 HA -0.03 -0.01 0.43 -0.75 4.29 3.93 1nubA1 GLU 186 HB2 -0.04 0.17 0.17 -0.04 2.09 2.35 1nubA1 GLU 186 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 1nubA1 GLU 186 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1nubA1 GLU 186 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1nubA1 LYS 187 H 0.01 0.59 -0.16 -0.55 8.42 8.31 1nubA1 LYS 187 HA 0.00 0.00 0.28 -0.75 4.32 3.85 1nubA1 LYS 187 HB2 0.00 0.18 0.14 -0.04 1.87 2.15 1nubA1 LYS 187 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 1nubA1 LYS 187 HG2 0.01 -0.07 0.05 -0.04 1.46 1.40 1nubA1 LYS 187 HG3 0.03 0.34 0.14 -0.04 1.46 1.94 1nubA1 LYS 187 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 1nubA1 LYS 187 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1nubA1 LYS 187 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1nubA1 LYS 187 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.92 1nubA1 ARG 188 H -0.01 0.36 -0.36 -0.55 8.46 7.89 1nubA1 ARG 188 HA -0.01 0.01 0.44 -0.75 4.34 4.03 1nubA1 ARG 188 HB2 -0.01 0.07 0.12 -0.04 1.90 2.04 1nubA1 ARG 188 HB3 -0.01 0.14 0.17 -0.04 1.80 2.06 1nubA1 ARG 188 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1nubA1 ARG 188 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 1nubA1 ARG 188 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 1nubA1 ARG 188 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1nubA1 LEU 189 H -0.01 0.60 0.00 -0.55 8.37 8.41 1nubA1 LEU 189 HA -0.00 -0.04 0.45 -0.75 4.35 3.99 1nubA1 LEU 189 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 1nubA1 LEU 189 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.67 1nubA1 LEU 189 HG -0.03 0.31 0.04 -0.04 1.64 1.92 1nubA1 LEU 189 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 1nubA1 LEU 189 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84 1nubA1 GLU 190 H -0.01 0.32 -0.65 -0.55 8.60 7.72 1nubA1 GLU 190 HA -0.00 0.08 0.60 -0.75 4.29 4.20 1nubA1 GLU 190 HB2 -0.01 0.16 0.10 -0.04 2.09 2.31 1nubA1 GLU 190 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.01 1nubA1 GLU 190 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.19 1nubA1 GLU 190 HG3 -0.00 0.31 -0.03 -0.04 2.34 2.57 1nubA1 ALA 191 H -0.01 0.34 -0.33 -0.55 8.40 7.85 1nubA1 ALA 191 HA -0.02 0.07 0.51 -0.75 4.34 4.16 1nubA1 ALA 191 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 1nubA1 GLY 192 H -0.01 0.37 0.16 -0.55 8.43 8.40 1nubA1 GLY 192 HA2 -0.02 0.02 0.68 -0.51 4.01 4.18 1nubA1 GLY 192 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 1nubA1 ASP 193 H -0.06 0.12 0.15 -0.55 8.40 8.06 1nubA1 ASP 193 HA -0.15 0.05 0.28 -0.75 4.63 4.06 1nubA1 ASP 193 HB2 -0.13 -0.07 0.12 -0.04 2.71 2.59 1nubA1 ASP 193 HB3 -0.41 0.01 -0.04 -0.04 2.70 2.22 1nubA1 HIS 194 H -0.01 0.06 -0.27 -0.55 8.41 7.65 1nubA1 HIS 194 HA 0.00 0.24 0.93 -0.75 4.63 5.05 1nubA1 HIS 194 HB2 0.00 -0.09 0.09 -0.04 3.26 3.22 1nubA1 HIS 194 HB3 0.00 0.06 0.02 -0.04 3.20 3.25 1nubA1 HIS 194 HD2 0.00 -0.05 -0.05 -0.04 6.97 6.83 1nubA1 HIS 194 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1nubA1 PRO 195 HA 0.03 0.00 0.48 -0.51 4.44 4.44 1nubA1 PRO 195 HB2 0.04 -0.05 0.02 -0.04 2.28 2.25 1nubA1 PRO 195 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1nubA1 PRO 195 HG2 0.03 -0.00 0.08 -0.04 2.03 2.09 1nubA1 PRO 195 HG3 0.02 0.16 0.07 -0.04 2.03 2.24 1nubA1 PRO 195 HD2 0.09 0.02 0.20 -0.04 3.68 3.94 1nubA1 PRO 195 HD3 0.05 0.32 0.06 -0.04 3.65 4.04 1nubA1 GLU 204 H 0.02 0.13 0.18 -0.55 8.60 8.38 1nubA1 GLU 204 HA 0.02 0.19 0.88 -0.75 4.29 4.64 1nubA1 GLU 204 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 1nubA1 GLU 204 HB3 0.02 -0.03 0.07 -0.04 1.99 2.00 1nubA1 GLU 204 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 1nubA1 GLU 204 HG3 0.03 0.17 -0.25 -0.04 2.34 2.26 1nubA1 LYS 205 H 0.02 0.15 0.14 -0.55 8.42 8.18 1nubA1 LYS 205 HA 0.03 0.14 0.62 -0.75 4.32 4.36 1nubA1 LYS 205 HB2 0.05 -0.05 0.06 -0.04 1.87 1.89 1nubA1 LYS 205 HB3 0.05 0.06 0.06 -0.04 1.79 1.92 1nubA1 LYS 205 HG2 0.03 0.06 0.03 -0.04 1.46 1.54 1nubA1 LYS 205 HG3 0.02 -0.08 0.18 -0.04 1.46 1.55 1nubA1 LYS 205 HD2 0.03 -0.04 0.11 -0.04 1.69 1.74 1nubA1 LYS 205 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1nubA1 LYS 205 HE2 0.01 0.05 0.05 -0.04 2.99 3.05 1nubA1 LYS 205 HE3 0.01 -0.01 0.07 -0.04 2.99 3.02 1nubA1 ASN 206 H -0.01 0.26 0.11 -0.55 8.53 8.34 1nubA1 ASN 206 HA 0.04 0.16 1.04 -0.75 4.76 5.25 1nubA1 ASN 206 HB2 -0.04 0.10 -0.17 -0.04 2.88 2.74 1nubA1 ASN 206 HB3 -0.11 -0.02 0.14 -0.04 2.79 2.76 1nubA1 ASN 206 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 1nubA1 ASN 206 HD22 -0.07 -0.03 -0.02 -0.04 7.74 7.58 1nubA1 TYR 207 H 0.21 0.24 0.03 -0.55 8.29 8.22 1nubA1 TYR 207 HA 0.20 0.17 0.36 -0.75 4.56 4.54 1nubA1 TYR 207 HB2 0.15 0.10 0.08 -0.04 3.06 3.35 1nubA1 TYR 207 HB3 0.07 -0.02 0.13 -0.04 2.98 3.11 1nubA1 TYR 207 HD2 0.10 0.01 -0.05 -0.04 7.15 7.17 1nubA1 TYR 207 HE2 0.09 0.24 0.06 -0.04 6.85 7.20 1nubA1 ASN 208 H 0.10 0.09 -0.17 -0.55 8.53 8.01 1nubA1 ASN 208 HA -0.21 0.06 0.41 -0.75 4.76 4.27 1nubA1 ASN 208 HB2 -0.02 0.04 0.04 -0.04 2.88 2.89 1nubA1 ASN 208 HB3 -0.01 0.03 0.07 -0.04 2.79 2.85 1nubA1 ASN 208 HD21 0.09 0.05 0.05 -0.04 7.03 7.18 1nubA1 ASN 208 HD22 0.04 0.03 0.04 -0.04 7.74 7.81 1nubA1 MET 209 H -0.21 0.23 -0.37 -0.55 8.47 7.57 1nubA1 MET 209 HA -0.14 0.03 0.28 -0.75 4.52 3.94 1nubA1 MET 209 HB2 -0.33 0.19 0.11 -0.04 2.15 2.09 1nubA1 MET 209 HB3 -0.28 0.04 0.14 -0.04 2.03 1.89 1nubA1 MET 209 HG2 -0.13 0.02 0.04 -0.04 2.63 2.52 1nubA1 MET 209 HG3 -0.13 0.02 0.07 -0.04 2.56 2.49 1nubA1 MET 209 HE3 -0.07 0.02 -0.22 -0.04 2.10 1.78 1nubA1 TYR 210 H -0.23 0.35 -0.84 -0.55 8.29 7.01 1nubA1 TYR 210 HA -0.06 0.17 0.86 -0.75 4.56 4.78 1nubA1 TYR 210 HB2 -0.23 0.23 0.12 -0.04 3.06 3.14 1nubA1 TYR 210 HB3 -0.07 -0.02 0.01 -0.04 2.98 2.86 1nubA1 TYR 210 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 1nubA1 TYR 210 HE2 0.02 -0.05 -0.10 -0.04 6.85 6.68 1nubA1 ILE 211 H -0.12 0.33 0.11 -0.55 8.25 8.02 1nubA1 ILE 211 HA 0.14 0.03 0.34 -0.75 4.18 3.93 1nubA1 ILE 211 HB 0.01 0.02 0.23 -0.04 1.89 2.11 1nubA1 ILE 211 HG12 -0.16 -0.03 0.09 -0.04 1.49 1.35 1nubA1 ILE 211 HG13 -0.32 0.09 0.25 -0.04 1.21 1.19 1nubA1 ILE 211 HG23 0.07 -0.01 -0.01 -0.04 0.93 0.94 1nubA1 ILE 211 HD13 0.05 -0.02 0.08 -0.04 0.88 0.95 1nubA1 PHE 212 H 0.16 0.17 -0.12 -0.55 8.34 7.99 1nubA1 PHE 212 HA 0.08 0.02 0.38 -0.75 4.62 4.35 1nubA1 PHE 212 HB2 -0.06 -0.05 0.06 -0.04 3.15 3.06 1nubA1 PHE 212 HB3 -0.07 0.10 -0.00 -0.04 3.06 3.04 1nubA1 PHE 212 HD2 -0.11 -0.00 -0.06 -0.04 7.28 7.07 1nubA1 PHE 212 HE2 -0.19 0.13 -0.00 -0.04 7.38 7.27 1nubA1 PHE 212 HZ -0.03 0.03 -0.04 -0.04 7.32 7.25 1nubA1 PRO 213 HA -0.15 0.04 0.39 -0.51 4.44 4.20 1nubA1 PRO 213 HB2 0.08 0.11 0.06 -0.04 2.28 2.49 1nubA1 PRO 213 HB3 -0.00 -0.00 -0.31 -0.04 2.02 1.67 1nubA1 PRO 213 HG2 0.01 0.23 0.19 -0.04 2.03 2.42 1nubA1 PRO 213 HG3 -0.10 0.01 0.07 -0.04 2.03 1.98 1nubA1 PRO 213 HD2 0.07 0.02 -0.49 -0.04 3.68 3.25 1nubA1 PRO 213 HD3 0.10 -0.00 -0.03 -0.04 3.65 3.67 1nubA1 VAL 214 H 0.12 0.64 -0.27 -0.55 8.24 8.18 1nubA1 VAL 214 HA 0.17 0.00 0.33 -0.75 4.13 3.88 1nubA1 VAL 214 HB 0.16 0.16 0.08 -0.04 2.12 2.48 1nubA1 VAL 214 HG13 0.18 -0.03 -0.18 -0.04 0.97 0.91 1nubA1 VAL 214 HG23 -0.15 0.02 0.00 -0.04 0.95 0.77 1nubA1 HIS 215 H 0.30 0.45 -0.05 -0.55 8.41 8.56 1nubA1 HIS 215 HA 0.11 -0.03 0.42 -0.75 4.63 4.38 1nubA1 HIS 215 HB2 0.11 0.05 0.16 -0.04 3.26 3.54 1nubA1 HIS 215 HB3 0.10 -0.05 -0.17 -0.04 3.20 3.04 1nubA1 HIS 215 HD2 0.04 0.11 0.07 -0.04 6.97 7.15 1nubA1 HIS 215 HE1 0.10 0.09 0.03 -0.04 7.75 7.92 1nubA1 TRP 216 H -0.10 0.79 -0.03 -0.55 7.97 8.09 1nubA1 TRP 216 HA -0.24 0.06 0.38 -0.75 4.62 4.06 1nubA1 TRP 216 HB2 -1.31 -0.04 0.06 -0.04 3.23 1.90 1nubA1 TRP 216 HB3 -0.44 0.17 0.21 -0.04 3.23 3.13 1nubA1 TRP 216 HD1 -0.16 -0.01 -0.04 -0.04 7.22 6.97 1nubA1 TRP 216 HE1 0.25 -0.01 -0.09 -0.04 10.20 10.31 1nubA1 TRP 216 HE3 -0.10 0.13 0.06 -0.04 7.59 7.65 1nubA1 TRP 216 HZ2 0.18 -0.01 -0.09 -0.04 7.44 7.49 1nubA1 TRP 216 HZ3 -0.05 -0.01 -0.03 -0.04 7.13 7.00 1nubA1 TRP 216 HH2 -0.01 -0.01 -0.10 -0.04 7.19 7.03 1nubA1 GLN 217 H 0.25 0.66 -0.07 -0.55 8.47 8.76 1nubA1 GLN 217 HA -0.74 -0.02 0.30 -0.75 4.36 3.14 1nubA1 GLN 217 HB2 0.30 0.06 0.09 -0.04 2.15 2.56 1nubA1 GLN 217 HB3 0.46 0.09 0.05 -0.04 2.02 2.58 1nubA1 GLN 217 HG2 0.47 -0.01 -0.05 -0.04 2.40 2.76 1nubA1 GLN 217 HG3 0.21 -0.02 -0.19 -0.04 2.39 2.35 1nubA1 GLN 217 HE21 -0.16 -0.01 -0.04 -0.04 6.97 6.73 1nubA1 GLN 217 HE22 0.17 0.04 -0.00 -0.04 7.69 7.86 1nubA1 PHE 218 H -0.19 0.40 -0.40 -0.55 8.34 7.60 1nubA1 PHE 218 HA -1.26 -0.04 0.33 -0.75 4.62 2.90 1nubA1 PHE 218 HB2 -1.40 0.04 0.10 -0.04 3.15 1.85 1nubA1 PHE 218 HB3 -0.48 0.15 0.17 -0.04 3.06 2.87 1nubA1 PHE 218 HD2 -0.82 0.06 -0.16 -0.04 7.28 6.32 1nubA1 PHE 218 HE2 -0.14 0.00 -0.21 -0.04 7.38 6.99 1nubA1 PHE 218 HZ -0.19 0.24 -0.42 -0.04 7.32 6.91 1nubA1 GLY 219 H -0.13 0.52 0.02 -0.55 8.43 8.28 1nubA1 GLY 219 HA2 -0.15 -0.06 0.40 -0.51 4.01 3.69 1nubA1 GLY 219 HA3 -0.13 0.11 0.37 -0.51 4.01 3.86 1nubA1 GLN 220 H -0.54 0.49 -0.22 -0.55 8.47 7.65 1nubA1 GLN 220 HA -0.32 -0.01 0.37 -0.75 4.36 3.64 1nubA1 GLN 220 HB2 -0.68 0.12 0.10 -0.04 2.15 1.65 1nubA1 GLN 220 HB3 -0.44 -0.07 -0.04 -0.04 2.02 1.42 1nubA1 GLN 220 HG2 -1.25 0.12 -0.10 -0.04 2.40 1.13 1nubA1 GLN 220 HG3 -2.05 -0.07 -0.12 -0.04 2.39 0.11 1nubA1 GLN 220 HE21 0.07 -0.05 -0.06 -0.04 6.97 6.89 1nubA1 GLN 220 HE22 -0.21 0.04 -0.10 -0.04 7.69 7.37 1nubA1 LEU 221 H -0.49 0.52 -0.14 -0.55 8.37 7.71 1nubA1 LEU 221 HA -0.27 0.03 0.48 -0.75 4.35 3.84 1nubA1 LEU 221 HB2 -0.62 0.05 0.11 -0.04 1.64 1.15 1nubA1 LEU 221 HB3 -0.33 -0.05 -0.01 -0.04 1.64 1.22 1nubA1 LEU 221 HG -0.29 0.16 0.05 -0.04 1.64 1.52 1nubA1 LEU 221 HD13 -0.13 -0.04 -0.06 -0.04 0.93 0.66 1nubA1 LEU 221 HD23 -0.09 0.04 0.01 -0.04 0.89 0.82 1nubA1 ASP 222 H -0.59 0.69 -0.05 -0.55 8.40 7.90 1nubA1 ASP 222 HA -0.37 -0.04 0.42 -0.75 4.63 3.88 1nubA1 ASP 222 HB2 -0.92 -0.01 0.01 -0.04 2.71 1.74 1nubA1 ASP 222 HB3 -0.37 0.13 0.18 -0.04 2.70 2.60 1nubA1 GLN 223 H -0.40 0.26 0.33 -0.55 8.47 8.11 1nubA1 GLN 223 HA -0.26 0.19 0.97 -0.75 4.36 4.51 1nubA1 GLN 223 HB2 -1.04 -0.02 0.10 -0.04 2.15 1.15 1nubA1 GLN 223 HB3 -0.44 -0.10 -0.00 -0.04 2.02 1.44 1nubA1 GLN 223 HG2 -0.32 0.23 -0.45 -0.04 2.40 1.82 1nubA1 GLN 223 HG3 -0.24 -0.08 -0.01 -0.04 2.39 2.03 1nubA1 GLN 223 HE21 -0.14 -0.16 0.01 -0.04 6.97 6.63 1nubA1 GLN 223 HE22 -0.23 0.37 -0.14 -0.04 7.69 7.65 1nubA1 HIS 224 H -0.60 0.16 0.13 -0.55 8.41 7.55 1nubA1 HIS 224 HA -0.12 0.21 1.12 -0.75 4.63 5.09 1nubA1 HIS 224 HB2 0.02 -0.02 0.24 -0.04 3.26 3.47 1nubA1 HIS 224 HB3 -0.27 -0.02 0.09 -0.04 3.20 2.97 1nubA1 HIS 224 HD2 0.06 -0.04 0.06 -0.04 6.97 7.01 1nubA1 HIS 224 HE1 -0.07 0.03 -0.01 -0.04 7.75 7.66 1nubA1 PRO 225 HA -0.05 0.39 0.40 -0.51 4.44 4.66 1nubA1 PRO 225 HB2 -0.01 0.09 -0.08 -0.04 2.28 2.24 1nubA1 PRO 225 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1nubA1 PRO 225 HG2 0.03 -0.01 -0.15 -0.04 2.03 1.85 1nubA1 PRO 225 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1nubA1 PRO 225 HD2 0.09 0.04 0.38 -0.04 3.68 4.16 1nubA1 PRO 225 HD3 0.08 0.11 -0.00 -0.04 3.65 3.80 1nubA1 ILE 226 H -0.07 0.21 0.04 -0.55 8.25 7.89 1nubA1 ILE 226 HA -0.10 0.09 0.31 -0.75 4.18 3.72 1nubA1 ILE 226 HB -0.05 -0.07 0.23 -0.04 1.89 1.96 1nubA1 ILE 226 HG12 -0.14 0.34 0.24 -0.04 1.49 1.90 1nubA1 ILE 226 HG13 -0.11 0.08 0.22 -0.04 1.21 1.36 1nubA1 ILE 226 HG23 -0.06 0.03 0.03 -0.04 0.93 0.89 1nubA1 ILE 226 HD13 -0.07 -0.02 0.11 -0.04 0.88 0.85 1nubA1 ASP 227 H -0.02 0.12 0.27 -0.55 8.40 8.22 1nubA1 ASP 227 HA 0.02 0.21 0.78 -0.75 4.63 4.88 1nubA1 ASP 227 HB2 0.12 -0.03 0.06 -0.04 2.71 2.82 1nubA1 ASP 227 HB3 0.04 0.03 -0.20 -0.04 2.70 2.53 1nubA1 GLY 228 H -0.01 0.10 0.18 -0.55 8.43 8.15 1nubA1 GLY 228 HA2 0.09 0.04 0.32 -0.51 4.01 3.95 1nubA1 GLY 228 HA3 -0.20 0.17 0.79 -0.51 4.01 4.26 1nubA1 TYR 229 H 0.12 0.13 0.00 -0.55 8.29 7.99 1nubA1 TYR 229 HA 0.25 0.32 0.82 -0.75 4.56 5.20 1nubA1 TYR 229 HB2 0.05 0.02 -0.15 -0.04 3.06 2.94 1nubA1 TYR 229 HB3 0.24 -0.06 -0.18 -0.04 2.98 2.93 1nubA1 TYR 229 HD2 0.02 -0.04 -0.32 -0.04 7.15 6.77 1nubA1 TYR 229 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 1nubA1 LEU 230 H 0.24 0.36 0.21 -0.55 8.37 8.63 1nubA1 LEU 230 HA -0.09 0.17 0.96 -0.75 4.35 4.64 1nubA1 LEU 230 HB2 -0.04 -0.07 0.11 -0.04 1.64 1.59 1nubA1 LEU 230 HB3 -0.20 0.07 -0.06 -0.04 1.64 1.41 1nubA1 LEU 230 HG -0.67 -0.01 -0.18 -0.04 1.64 0.73 1nubA1 LEU 230 HD13 -0.63 0.01 -0.09 -0.04 0.93 0.18 1nubA1 LEU 230 HD23 -0.75 0.07 -0.23 -0.04 0.89 -0.06 1nubA1 SER 231 H 0.02 0.14 0.14 -0.55 8.46 8.22 1nubA1 SER 231 HA -0.29 0.34 0.84 -0.75 4.49 4.63 1nubA1 SER 231 HB2 -0.18 0.05 0.21 -0.04 3.95 3.99 1nubA1 SER 231 HB3 0.08 0.10 0.10 -0.04 3.93 4.16 1nubA1 HIS 232 H -0.40 0.29 0.18 -0.55 8.41 7.94 1nubA1 HIS 232 HA -0.15 0.08 0.33 -0.75 4.63 4.13 1nubA1 HIS 232 HB2 -0.35 0.05 0.12 -0.04 3.26 3.05 1nubA1 HIS 232 HB3 -0.68 -0.02 0.08 -0.04 3.20 2.54 1nubA1 HIS 232 HD2 0.03 0.08 -0.49 -0.04 6.97 6.54 1nubA1 HIS 232 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1nubA1 THR 233 H 0.03 0.03 -0.26 -0.55 8.28 7.53 1nubA1 THR 233 HA 0.10 0.34 0.52 -0.75 4.39 4.60 1nubA1 THR 233 HB 0.27 0.00 0.14 -0.04 4.32 4.69 1nubA1 THR 233 HG23 0.31 0.01 -0.04 -0.04 1.22 1.45 1nubA1 GLU 234 H 0.05 0.02 -0.12 -0.55 8.60 8.00 1nubA1 GLU 234 HA 0.10 0.08 0.48 -0.75 4.29 4.20 1nubA1 GLU 234 HB2 -0.07 -0.09 0.18 -0.04 2.09 2.07 1nubA1 GLU 234 HB3 -0.14 0.16 0.09 -0.04 1.99 2.06 1nubA1 GLU 234 HG2 0.10 -0.02 0.16 -0.04 2.34 2.54 1nubA1 GLU 234 HG3 0.12 -0.06 0.15 -0.04 2.34 2.50 1nubA1 LEU 235 H -0.10 0.34 -0.49 -0.55 8.37 7.57 1nubA1 LEU 235 HA -0.10 0.07 0.53 -0.75 4.35 4.10 1nubA1 LEU 235 HB2 -0.20 0.15 -0.04 -0.04 1.64 1.50 1nubA1 LEU 235 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.40 1nubA1 LEU 235 HG -0.18 0.11 -0.21 -0.04 1.64 1.31 1nubA1 LEU 235 HD13 -0.26 -0.02 -0.17 -0.04 0.93 0.44 1nubA1 LEU 235 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.34 1nubA1 ALA 236 H -0.03 0.39 -0.49 -0.55 8.40 7.72 1nubA1 ALA 236 HA -0.02 0.26 0.34 -0.75 4.34 4.17 1nubA1 ALA 236 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.27 1nubA1 PRO 237 HA 0.08 -0.01 0.41 -0.51 4.44 4.40 1nubA1 PRO 237 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 1nubA1 PRO 237 HB3 0.07 -0.01 0.06 -0.04 2.02 2.09 1nubA1 PRO 237 HG2 0.03 0.11 0.06 -0.04 2.03 2.19 1nubA1 PRO 237 HG3 0.07 -0.05 0.04 -0.04 2.03 2.05 1nubA1 PRO 237 HD2 0.00 0.31 -0.22 -0.04 3.68 3.73 1nubA1 PRO 237 HD3 0.05 0.09 -0.02 -0.04 3.65 3.73 1nubA1 LEU 238 H 0.06 0.47 -0.37 -0.55 8.37 7.98 1nubA1 LEU 238 HA 0.08 0.05 0.58 -0.75 4.35 4.30 1nubA1 LEU 238 HB2 0.16 0.19 0.11 -0.04 1.64 2.05 1nubA1 LEU 238 HB3 0.28 -0.06 0.14 -0.04 1.64 1.95 1nubA1 LEU 238 HG 0.17 -0.00 -0.03 -0.04 1.64 1.73 1nubA1 LEU 238 HD13 0.51 -0.01 -0.03 -0.04 0.93 1.36 1nubA1 LEU 238 HD23 0.25 -0.00 -0.05 -0.04 0.89 1.05 1nubA1 ARG 239 H 0.05 0.60 -0.37 -0.55 8.46 8.19 1nubA1 ARG 239 HA -0.00 0.12 0.82 -0.75 4.34 4.52 1nubA1 ARG 239 HB2 0.08 0.22 0.18 -0.04 1.90 2.34 1nubA1 ARG 239 HB3 -0.03 -0.12 0.11 -0.04 1.80 1.72 1nubA1 ARG 239 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.54 1nubA1 ARG 239 HG3 0.02 0.05 -0.16 -0.04 1.67 1.54 1nubA1 ARG 239 HD2 0.05 0.64 0.11 -0.04 3.22 3.98 1nubA1 ARG 239 HD3 0.09 -0.14 -0.03 -0.04 3.22 3.10 1nubA1 ALA 240 H 0.01 0.26 -0.24 -0.55 8.40 7.88 1nubA1 ALA 240 HA -0.01 0.16 0.52 -0.75 4.34 4.25 1nubA1 ALA 240 HB3 0.05 -0.01 0.11 -0.04 1.41 1.53 1nubA1 PRO 241 HA -0.05 0.06 0.28 -0.51 4.44 4.22 1nubA1 PRO 241 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.24 1nubA1 PRO 241 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1nubA1 PRO 241 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 1nubA1 PRO 241 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1nubA1 PRO 241 HD2 0.03 0.06 0.18 -0.04 3.68 3.91 1nubA1 PRO 241 HD3 -0.02 0.23 0.26 -0.04 3.65 4.08 1nubA1 LEU 242 H 0.02 0.03 -0.41 -0.55 8.37 7.46 1nubA1 LEU 242 HA 0.04 0.07 0.53 -0.75 4.35 4.23 1nubA1 LEU 242 HB2 0.13 -0.05 0.03 -0.04 1.64 1.71 1nubA1 LEU 242 HB3 0.21 0.03 -0.05 -0.04 1.64 1.79 1nubA1 LEU 242 HG 0.42 0.02 -0.04 -0.04 1.64 1.99 1nubA1 LEU 242 HD13 0.13 -0.00 0.00 -0.04 0.93 1.02 1nubA1 LEU 242 HD23 0.29 -0.00 -0.04 -0.04 0.89 1.09 1nubA1 ILE 243 H -0.20 0.27 -0.13 -0.55 8.25 7.64 1nubA1 ILE 243 HA -1.44 0.04 0.38 -0.75 4.18 2.41 1nubA1 ILE 243 HB -0.24 0.16 0.02 -0.04 1.89 1.79 1nubA1 ILE 243 HG12 -0.20 0.02 0.09 -0.04 1.49 1.36 1nubA1 ILE 243 HG13 -1.16 -0.03 0.02 -0.04 1.21 -0.00 1nubA1 ILE 243 HG23 -0.33 0.00 -0.20 -0.04 0.93 0.36 1nubA1 ILE 243 HD13 -0.07 -0.05 -0.01 -0.04 0.88 0.71 1nubA1 PRO 244 HA -0.19 0.06 0.64 -0.51 4.44 4.43 1nubA1 PRO 244 HB2 -0.19 -0.04 -0.02 -0.04 2.28 1.99 1nubA1 PRO 244 HB3 -0.18 0.05 0.08 -0.04 2.02 1.93 1nubA1 PRO 244 HG2 -0.46 -0.01 0.02 -0.04 2.03 1.54 1nubA1 PRO 244 HG3 -0.27 0.10 -0.03 -0.04 2.03 1.79 1nubA1 PRO 244 HD2 -1.17 0.06 0.17 -0.04 3.68 2.70 1nubA1 PRO 244 HD3 -1.52 0.17 0.18 -0.04 3.65 2.44 1nubA1 MET 245 H -0.10 0.19 0.15 -0.55 8.47 8.16 1nubA1 MET 245 HA -0.19 -0.01 0.29 -0.75 4.52 3.85 1nubA1 MET 245 HB2 -0.02 0.29 -0.09 -0.04 2.15 2.28 1nubA1 MET 245 HB3 -0.18 -0.11 0.14 -0.04 2.03 1.83 1nubA1 MET 245 HG2 -0.02 -0.02 0.00 -0.04 2.63 2.55 1nubA1 MET 245 HG3 -0.06 -0.01 -0.17 -0.04 2.56 2.28 1nubA1 MET 245 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.06 1nubA1 GLU 246 H -0.10 0.29 -0.22 -0.55 8.60 8.02 1nubA1 GLU 246 HA 0.06 0.16 0.19 -0.75 4.29 3.95 1nubA1 GLU 246 HB2 -0.05 0.03 -0.02 -0.04 2.09 2.01 1nubA1 GLU 246 HB3 -0.11 0.17 -0.13 -0.04 1.99 1.88 1nubA1 GLU 246 HG2 -0.06 -0.08 -0.25 -0.04 2.34 1.90 1nubA1 GLU 246 HG3 -0.11 0.25 -0.40 -0.04 2.34 2.05 1nubA1 HIS 247 H -0.14 0.04 -0.39 -0.55 8.41 7.38 1nubA1 HIS 247 HA -0.08 0.12 0.31 -0.75 4.63 4.22 1nubA1 HIS 247 HB2 -0.10 0.16 0.05 -0.04 3.26 3.33 1nubA1 HIS 247 HB3 -0.10 0.01 0.03 -0.04 3.20 3.10 1nubA1 HIS 247 HD2 -0.06 -0.10 -0.49 -0.04 6.97 6.28 1nubA1 HIS 247 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 1nubA1 CYS 248 H -0.40 0.65 -0.50 -0.55 8.50 7.70 1nubA1 CYS 248 HA -0.18 0.07 0.82 -0.75 4.58 4.53 1nubA1 CYS 248 HB2 -0.33 0.30 0.05 -0.04 2.97 2.94 1nubA1 CYS 248 HB3 -0.47 -0.06 0.06 -0.04 2.97 2.47 1nubA1 THR 249 H -0.21 0.63 -0.15 -0.55 8.28 8.00 1nubA1 THR 249 HA -0.47 0.02 0.32 -0.75 4.39 3.51 1nubA1 THR 249 HB 0.04 0.01 0.09 -0.04 4.32 4.42 1nubA1 THR 249 HG23 0.38 -0.01 -0.20 -0.04 1.22 1.34 1nubA1 THR 250 H -0.01 0.21 -0.15 -0.55 8.28 7.78 1nubA1 THR 250 HA 0.09 0.08 0.36 -0.75 4.39 4.16 1nubA1 THR 250 HB 0.05 -0.01 0.05 -0.04 4.32 4.37 1nubA1 THR 250 HG23 0.15 0.00 -0.05 -0.04 1.22 1.28 1nubA1 ARG 251 H -0.05 0.13 -0.23 -0.55 8.46 7.76 1nubA1 ARG 251 HA -0.03 0.03 0.32 -0.75 4.34 3.91 1nubA1 ARG 251 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1nubA1 ARG 251 HB3 -0.09 0.05 0.15 -0.04 1.80 1.87 1nubA1 ARG 251 HG2 -0.05 0.03 -0.13 -0.04 1.67 1.48 1nubA1 ARG 251 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 1nubA1 ARG 251 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.20 1nubA1 ARG 251 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1nubA1 PHE 252 H -0.19 0.75 -0.10 -0.55 8.34 8.25 1nubA1 PHE 252 HA -0.30 -0.00 0.30 -0.75 4.62 3.87 1nubA1 PHE 252 HB2 -0.72 -0.04 0.09 -0.04 3.15 2.44 1nubA1 PHE 252 HB3 -0.97 0.09 0.14 -0.04 3.06 2.28 1nubA1 PHE 252 HD2 -0.96 0.01 -0.02 -0.04 7.28 6.27 1nubA1 PHE 252 HE2 -0.90 0.02 -0.05 -0.04 7.38 6.41 1nubA1 PHE 252 HZ -1.04 0.12 -0.13 -0.04 7.32 6.23 1nubA1 PHE 253 H -0.14 0.76 -0.01 -0.55 8.34 8.39 1nubA1 PHE 253 HA -0.53 -0.01 0.32 -0.75 4.62 3.65 1nubA1 PHE 253 HB2 -0.04 0.13 0.08 -0.04 3.15 3.28 1nubA1 PHE 253 HB3 -0.02 -0.10 -0.04 -0.04 3.06 2.86 1nubA1 PHE 253 HD2 0.05 0.05 -0.03 -0.04 7.28 7.31 1nubA1 PHE 253 HE2 0.14 0.00 -0.05 -0.04 7.38 7.43 1nubA1 PHE 253 HZ 0.37 0.00 -0.07 -0.04 7.32 7.59 1nubA1 GLU 254 H -0.04 0.63 -0.34 -0.55 8.60 8.31 1nubA1 GLU 254 HA -0.00 -0.08 0.35 -0.75 4.29 3.81 1nubA1 GLU 254 HB2 -0.04 0.23 0.22 -0.04 2.09 2.46 1nubA1 GLU 254 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 1nubA1 GLU 254 HG2 0.02 -0.09 0.02 -0.04 2.34 2.24 1nubA1 GLU 254 HG3 0.04 0.13 0.05 -0.04 2.34 2.52 1nubA1 THR 255 H -0.17 0.57 -0.08 -0.55 8.28 8.05 1nubA1 THR 255 HA -0.10 -0.07 0.28 -0.75 4.39 3.74 1nubA1 THR 255 HB -0.33 0.44 0.28 -0.04 4.32 4.67 1nubA1 THR 255 HG23 -0.16 -0.04 -0.10 -0.04 1.22 0.88 1nubA1 CYS 256 H -0.34 0.27 -0.60 -0.55 8.50 7.29 1nubA1 CYS 256 HA -0.20 0.04 0.54 -0.75 4.58 4.20 1nubA1 CYS 256 HB2 -0.08 0.09 0.05 -0.04 2.97 2.99 1nubA1 CYS 256 HB3 -0.14 -0.07 0.01 -0.04 2.97 2.73 1nubA1 ASP 257 H -0.04 0.59 -0.09 -0.55 8.40 8.31 1nubA1 ASP 257 HA 0.07 -0.08 0.47 -0.75 4.63 4.33 1nubA1 ASP 257 HB2 0.04 0.07 0.07 -0.04 2.71 2.84 1nubA1 ASP 257 HB3 0.01 0.22 0.27 -0.04 2.70 3.15 1nubA1 LEU 258 H 0.03 0.45 0.37 -0.55 8.37 8.67 1nubA1 LEU 258 HA 0.00 0.16 0.32 -0.75 4.35 4.08 1nubA1 LEU 258 HB2 0.04 -0.18 0.23 -0.04 1.64 1.69 1nubA1 LEU 258 HB3 0.02 -0.00 0.05 -0.04 1.64 1.66 1nubA1 LEU 258 HG 0.01 0.22 0.23 -0.04 1.64 2.06 1nubA1 LEU 258 HD13 0.02 -0.03 0.05 -0.04 0.93 0.92 1nubA1 LEU 258 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1nubA1 ASP 259 H 0.05 0.04 0.04 -0.55 8.40 7.99 1nubA1 ASP 259 HA 0.03 0.17 0.48 -0.75 4.63 4.55 1nubA1 ASP 259 HB2 0.04 0.05 0.12 -0.04 2.71 2.88 1nubA1 ASP 259 HB3 0.04 -0.01 0.09 -0.04 2.70 2.79 1nubA1 ASN 260 H 0.04 0.19 -0.81 -0.55 8.53 7.41 1nubA1 ASN 260 HA 0.03 0.02 0.29 -0.75 4.76 4.34 1nubA1 ASN 260 HB2 0.02 0.12 -0.21 -0.04 2.88 2.77 1nubA1 ASN 260 HB3 0.02 0.06 0.19 -0.04 2.79 3.02 1nubA1 ASN 260 HD21 0.01 -0.03 0.02 -0.04 7.03 7.00 1nubA1 ASN 260 HD22 0.02 -0.00 0.15 -0.04 7.74 7.86 1nubA1 ASP 261 H 0.08 0.02 -0.11 -0.55 8.40 7.84 1nubA1 ASP 261 HA 0.07 0.26 0.70 -0.75 4.63 4.90 1nubA1 ASP 261 HB2 0.08 0.04 0.09 -0.04 2.71 2.88 1nubA1 ASP 261 HB3 0.05 0.04 -0.07 -0.04 2.70 2.69 1nubA1 LYS 262 H 0.05 0.03 -0.18 -0.55 8.42 7.76 1nubA1 LYS 262 HA -0.04 0.04 0.22 -0.75 4.32 3.78 1nubA1 LYS 262 HB2 -0.14 0.27 0.21 -0.04 1.87 2.17 1nubA1 LYS 262 HB3 -0.19 -0.06 0.19 -0.04 1.79 1.69 1nubA1 LYS 262 HG2 0.01 0.03 -0.46 -0.04 1.46 1.00 1nubA1 LYS 262 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.33 1nubA1 LYS 262 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1nubA1 LYS 262 HD3 -0.00 -0.05 -0.11 -0.04 1.68 1.47 1nubA1 LYS 262 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1nubA1 LYS 262 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1nubA1 TYR 263 H 0.17 0.02 -0.21 -0.55 8.29 7.71 1nubA1 TYR 263 HA 0.05 0.38 0.80 -0.75 4.56 5.04 1nubA1 TYR 263 HB2 -0.03 -0.08 -0.13 -0.04 3.06 2.77 1nubA1 TYR 263 HB3 0.16 -0.06 -0.20 -0.04 2.98 2.84 1nubA1 TYR 263 HD2 -0.01 -0.00 -0.35 -0.04 7.15 6.75 1nubA1 TYR 263 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 1nubA1 ILE 264 H 0.23 0.51 0.20 -0.55 8.25 8.64 1nubA1 ILE 264 HA 0.25 0.11 0.89 -0.75 4.18 4.68 1nubA1 ILE 264 HB 0.29 -0.03 0.15 -0.04 1.89 2.26 1nubA1 ILE 264 HG12 0.12 0.05 -0.14 -0.04 1.49 1.48 1nubA1 ILE 264 HG13 0.27 0.04 -0.09 -0.04 1.21 1.39 1nubA1 ILE 264 HG23 0.51 0.03 -0.16 -0.04 0.93 1.26 1nubA1 ILE 264 HD13 0.15 0.04 -0.28 -0.04 0.88 0.75 1nubA1 ALA 265 H 0.26 0.12 0.14 -0.55 8.40 8.37 1nubA1 ALA 265 HA 0.08 0.39 0.82 -0.75 4.34 4.87 1nubA1 ALA 265 HB3 0.13 -0.01 0.12 -0.04 1.41 1.61 1nubA1 LEU 266 H -0.28 0.35 0.21 -0.55 8.37 8.10 1nubA1 LEU 266 HA -0.84 0.12 0.34 -0.75 4.35 3.22 1nubA1 LEU 266 HB2 -0.79 0.12 0.14 -0.04 1.64 1.06 1nubA1 LEU 266 HB3 -0.29 -0.05 0.12 -0.04 1.64 1.38 1nubA1 LEU 266 HG -0.21 -0.04 -0.26 -0.04 1.64 1.09 1nubA1 LEU 266 HD13 -0.68 0.01 0.03 -0.04 0.93 0.24 1nubA1 LEU 266 HD23 -0.15 0.03 -0.09 -0.04 0.89 0.63 1nubA1 ASP 267 H -0.06 0.11 -0.13 -0.55 8.40 7.77 1nubA1 ASP 267 HA 0.02 0.10 0.44 -0.75 4.63 4.44 1nubA1 ASP 267 HB2 0.03 0.06 0.02 -0.04 2.71 2.77 1nubA1 ASP 267 HB3 0.01 0.05 0.08 -0.04 2.70 2.80 1nubA1 GLU 268 H 0.09 0.06 -0.30 -0.55 8.60 7.90 1nubA1 GLU 268 HA 0.06 0.09 0.48 -0.75 4.29 4.17 1nubA1 GLU 268 HB2 0.20 0.03 0.22 -0.04 2.09 2.49 1nubA1 GLU 268 HB3 0.12 0.24 0.10 -0.04 1.99 2.41 1nubA1 GLU 268 HG2 0.07 0.06 0.15 -0.04 2.34 2.58 1nubA1 GLU 268 HG3 0.11 -0.11 0.12 -0.04 2.34 2.42 1nubA1 TRP 269 H 0.33 0.58 -0.12 -0.55 7.97 8.22 1nubA1 TRP 269 HA 0.28 0.06 0.32 -0.75 4.62 4.52 1nubA1 TRP 269 HB2 0.38 -0.03 -0.08 -0.04 3.23 3.47 1nubA1 TRP 269 HB3 -0.00 0.03 0.10 -0.04 3.23 3.31 1nubA1 TRP 269 HD1 0.02 -0.05 -0.23 -0.04 7.22 6.92 1nubA1 TRP 269 HE1 0.03 0.33 -0.01 -0.04 10.20 10.52 1nubA1 TRP 269 HE3 0.33 -0.05 -0.08 -0.04 7.59 7.75 1nubA1 TRP 269 HZ2 -0.00 -0.00 -0.08 -0.04 7.44 7.32 1nubA1 TRP 269 HZ3 -0.22 -0.00 -0.09 -0.04 7.13 6.78 1nubA1 TRP 269 HH2 0.20 0.02 -0.11 -0.04 7.19 7.26 1nubA1 ALA 270 H 0.29 0.73 -0.00 -0.55 8.40 8.87 1nubA1 ALA 270 HA 0.23 0.03 0.27 -0.75 4.34 4.11 1nubA1 ALA 270 HB3 0.07 -0.02 0.03 -0.04 1.41 1.45 1nubA1 GLY 271 H 0.09 0.56 -0.17 -0.55 8.43 8.36 1nubA1 GLY 271 HA2 0.06 0.03 0.33 -0.51 4.01 3.92 1nubA1 GLY 271 HA3 0.03 0.08 0.35 -0.51 4.01 3.96 1nubA1 CYS 272 H -0.05 0.55 -0.25 -0.55 8.50 8.21 1nubA1 CYS 272 HA -0.13 -0.02 0.30 -0.75 4.58 3.98 1nubA1 CYS 272 HB2 -0.26 0.25 0.21 -0.04 2.97 3.13 1nubA1 CYS 272 HB3 -0.62 -0.03 -0.03 -0.04 2.97 2.25 1nubA1 PHE 273 H 0.02 0.48 -0.45 -0.55 8.34 7.83 1nubA1 PHE 273 HA -0.07 0.12 0.84 -0.75 4.62 4.76 1nubA1 PHE 273 HB2 -0.13 0.06 0.07 -0.04 3.15 3.10 1nubA1 PHE 273 HB3 -0.12 -0.08 0.12 -0.04 3.06 2.94 1nubA1 PHE 273 HD2 -0.56 0.12 -0.01 -0.04 7.28 6.78 1nubA1 PHE 273 HE2 -1.43 -0.05 -0.06 -0.04 7.38 5.81 1nubA1 PHE 273 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.07 1nubA1 GLY 274 H 0.07 0.61 -0.11 -0.55 8.43 8.46 1nubA1 GLY 274 HA2 0.10 0.02 0.25 -0.51 4.01 3.87 1nubA1 GLY 274 HA3 0.14 0.04 0.50 -0.51 4.01 4.19 1nubA1 ILE 275 H 0.18 0.44 -0.13 -0.55 8.25 8.19 1nubA1 ILE 275 HA 0.43 0.04 0.55 -0.75 4.18 4.45 1nubA1 ILE 275 HB 0.17 -0.08 -0.11 -0.04 1.89 1.83 1nubA1 ILE 275 HG12 0.18 0.11 -0.15 -0.04 1.49 1.59 1nubA1 ILE 275 HG13 0.16 0.00 -0.07 -0.04 1.21 1.25 1nubA1 ILE 275 HG23 0.26 0.02 -0.15 -0.04 0.93 1.03 1nubA1 ILE 275 HD13 0.07 0.01 -0.27 -0.04 0.88 0.65 1nubA1 LYS 276 H 0.40 0.10 0.11 -0.55 8.42 8.48 1nubA1 LYS 276 HA 0.09 0.13 0.43 -0.75 4.32 4.22 1nubA1 LYS 276 HB2 0.16 -0.05 0.11 -0.04 1.87 2.04 1nubA1 LYS 276 HB3 0.07 -0.10 0.09 -0.04 1.79 1.80 1nubA1 LYS 276 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 1nubA1 LYS 276 HG3 -0.07 0.08 0.08 -0.04 1.46 1.50 1nubA1 LYS 276 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.64 1nubA1 LYS 276 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1nubA1 LYS 276 HE2 -0.10 0.04 0.01 -0.04 2.99 2.90 1nubA1 LYS 276 HE3 -0.27 0.02 0.02 -0.04 2.99 2.72 1nubA1 GLN 277 H 0.07 0.19 0.16 -0.55 8.47 8.33 1nubA1 GLN 277 HA 0.08 0.12 0.35 -0.75 4.36 4.16 1nubA1 GLN 277 HB2 0.04 -0.02 0.06 -0.04 2.15 2.20 1nubA1 GLN 277 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1nubA1 GLN 277 HG2 0.05 0.04 0.06 -0.04 2.40 2.50 1nubA1 GLN 277 HG3 0.05 -0.00 0.12 -0.04 2.39 2.51 1nubA1 GLN 277 HE21 0.02 0.01 0.01 -0.04 6.97 6.98 1nubA1 GLN 277 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 1nubA1 LYS 278 H 0.07 0.00 -0.36 -0.55 8.42 7.58 1nubA1 LYS 278 HA 0.05 0.12 0.43 -0.75 4.32 4.17 1nubA1 LYS 278 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1nubA1 LYS 278 HB3 0.07 -0.04 0.00 -0.04 1.79 1.78 1nubA1 LYS 278 HG2 0.05 0.02 -0.16 -0.04 1.46 1.33 1nubA1 LYS 278 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 1nubA1 LYS 278 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 1nubA1 LYS 278 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1nubA1 LYS 278 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1nubA1 LYS 278 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1nubA1 ASP 279 H 0.13 0.20 -0.41 -0.55 8.40 7.78 1nubA1 ASP 279 HA 0.08 0.14 0.51 -0.75 4.63 4.61 1nubA1 ASP 279 HB2 0.22 0.06 0.03 -0.04 2.71 2.98 1nubA1 ASP 279 HB3 0.13 -0.02 0.14 -0.04 2.70 2.92 1nubA1 ILE 280 H 0.12 0.31 -0.68 -0.55 8.25 7.45 1nubA1 ILE 280 HA 0.43 0.09 0.64 -0.75 4.18 4.59 1nubA1 ILE 280 HB 0.09 0.12 0.12 -0.04 1.89 2.18 1nubA1 ILE 280 HG12 0.11 0.01 -0.14 -0.04 1.49 1.44 1nubA1 ILE 280 HG13 0.14 0.14 -0.19 -0.04 1.21 1.26 1nubA1 ILE 280 HG23 0.07 -0.03 -0.23 -0.04 0.93 0.70 1nubA1 ILE 280 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1nubA1 ASP 281 H 0.19 0.31 0.13 -0.55 8.40 8.49 1nubA1 ASP 281 HA 0.03 0.14 0.76 -0.75 4.63 4.81 1nubA1 ASP 281 HB2 -0.07 0.14 -0.09 -0.04 2.71 2.65 1nubA1 ASP 281 HB3 -0.17 -0.02 0.06 -0.04 2.70 2.53 1nubA1 LYS 282 H 0.03 0.20 0.12 -0.55 8.42 8.22 1nubA1 LYS 282 HA 0.06 0.21 0.63 -0.75 4.32 4.46 1nubA1 LYS 282 HB2 0.01 0.04 0.05 -0.04 1.87 1.92 1nubA1 LYS 282 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1nubA1 LYS 282 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1nubA1 LYS 282 HG3 -0.03 0.02 0.04 -0.04 1.46 1.44 1nubA1 LYS 282 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1nubA1 LYS 282 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1nubA1 LYS 282 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.91 1nubA1 LYS 282 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1nubA1 ASP 283 H 0.02 0.07 -0.02 -0.55 8.40 7.93 1nubA1 ASP 283 HA 0.02 0.11 0.34 -0.75 4.63 4.35 1nubA1 ASP 283 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1nubA1 ASP 283 HB3 0.00 0.01 -0.02 -0.04 2.70 2.65 1nubA1 LEU 284 H 0.03 0.07 -0.55 -0.55 8.37 7.38 1nubA1 LEU 284 HA 0.15 0.02 0.30 -0.75 4.35 4.07 1nubA1 LEU 284 HB2 0.01 0.16 -0.05 -0.04 1.64 1.72 1nubA1 LEU 284 HB3 0.38 0.03 0.04 -0.04 1.64 2.05 1nubA1 LEU 284 HG -0.07 -0.15 -0.07 -0.04 1.64 1.31 1nubA1 LEU 284 HD13 -0.30 0.02 -0.03 -0.04 0.93 0.58 1nubA1 LEU 284 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 1nubA1 VAL 285 H 0.10 0.40 -0.68 -0.55 8.24 7.52 1nubA1 VAL 285 HA 0.10 0.20 0.69 -0.75 4.13 4.37 1nubA1 VAL 285 HB 0.08 -0.03 0.08 -0.04 2.12 2.21 1nubA1 VAL 285 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.92 1nubA1 VAL 285 HG23 0.08 -0.05 0.02 -0.04 0.95 0.95 1nubA1 ILE 286 H 0.07 0.24 -0.26 -0.55 8.25 7.76 1nubA1 ILE 286 HA 0.03 0.10 0.21 -0.75 4.18 3.76 1nubA1 ILE 286 HB 0.04 0.12 0.17 -0.04 1.89 2.18 1nubA1 ILE 286 HG12 0.03 -0.03 0.12 -0.04 1.49 1.57 1nubA1 ILE 286 HG13 0.02 -0.09 0.04 -0.04 1.21 1.14 1nubA1 ILE 286 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 1nubA1 ILE 286 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.76