============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 13 0.840 9.715 23.888 55.833 -99.200 -91.000 TYR 19 0.840 13.846 42.231 59.175 -99.200 -91.000 TYR 20 0.840 12.672 47.453 55.397 -99.200 -91.000 TYR 28 0.840 10.311 21.611 46.597 -99.200 -91.000 PHE 29 1.000 14.041 23.851 53.641 -99.200 -91.000 TRP 41 1.040 10.174 43.967 52.513 -99.200 -91.000 TRP6 41 1.020 9.331 45.537 50.973 -99.200 -91.000 HIS 50 0.900 22.443 31.216 53.674 -99.200 -91.000 TYR 69 0.840 9.310 46.215 37.907 -99.200 -91.000 HIS 70 0.900 7.026 46.550 41.864 -99.200 -91.000 TYR 79 0.840 23.043 36.454 52.301 -99.200 -91.000 TRP 80 1.040 18.574 35.658 48.158 -99.200 -91.000 TRP6 80 1.020 18.649 34.095 49.942 -99.200 -91.000 TRP 101 1.040 17.101 48.229 41.786 -99.200 -91.000 TRP6 101 1.020 15.784 46.626 42.903 -99.200 -91.000 PHE 107 1.000 5.420 53.632 44.695 -99.200 -91.000 TYR 115 0.840 14.035 48.875 50.526 -99.200 -91.000 HIS 127 0.900 14.345 29.772 33.216 -99.200 -91.000 PHE 131 1.000 11.123 30.147 35.758 -99.200 -91.000 PHE 141 1.000 1.072 29.450 36.518 -99.200 -91.000 TYR 142 0.840 2.634 36.846 31.001 -99.200 -91.000 HIS 147 0.900 2.170 44.277 42.639 -99.200 -91.000 PHE 153 1.000 -0.589 33.919 39.180 -99.200 -91.000 TYR 155 0.840 0.007 23.714 41.015 -99.200 -91.000 PHE 156 1.000 5.856 25.832 45.675 -99.200 -91.000 TYR 163 0.840 4.878 33.510 46.626 -99.200 -91.000 PHE 177 1.000 5.156 50.906 40.571 -99.200 -91.000 TYR 183 0.840 -4.403 42.344 40.364 -99.200 -91.000 HIS 204 0.900 3.024 42.349 50.050 -99.200 -91.000 HIS 209 0.900 -5.819 34.003 53.256 -99.200 -91.000 HIS 216 0.900 -10.703 38.859 50.078 -99.200 -91.000 TYR 217 0.840 -6.094 41.872 44.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iofA1 ALA 41 HA 0.00 -0.06 0.17 -0.75 4.34 3.70 3iofA1 ALA 41 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 3iofA1 GLY 42 H 0.01 0.10 0.08 -0.55 8.43 8.07 3iofA1 GLY 42 HA2 -0.12 0.08 0.38 -0.51 4.01 3.84 3iofA1 GLY 42 HA3 -0.08 -0.03 0.29 -0.51 4.01 3.68 3iofA1 MET 43 H 0.10 0.20 -0.17 -0.55 8.47 8.06 3iofA1 MET 43 HA 0.15 0.34 0.84 -0.75 4.52 5.09 3iofA1 MET 43 HB2 0.27 -0.08 -0.17 -0.04 2.15 2.13 3iofA1 MET 43 HB3 0.16 -0.03 -0.08 -0.04 2.03 2.04 3iofA1 MET 43 HG2 0.12 0.00 -0.29 -0.04 2.63 2.43 3iofA1 MET 43 HG3 0.15 0.00 -0.06 -0.04 2.56 2.61 3iofA1 MET 43 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.11 3iofA1 SER 44 H 0.10 0.53 0.30 -0.55 8.46 8.85 3iofA1 SER 44 HA 0.08 0.19 0.89 -0.75 4.49 4.90 3iofA1 SER 44 HB2 0.06 0.01 0.00 -0.04 3.95 3.98 3iofA1 SER 44 HB3 0.06 0.08 -0.05 -0.04 3.93 3.97 3iofA1 LEU 45 H 0.09 0.27 0.09 -0.55 8.37 8.28 3iofA1 LEU 45 HA 0.14 0.26 0.84 -0.75 4.35 4.84 3iofA1 LEU 45 HB2 0.13 -0.02 -0.16 -0.04 1.64 1.56 3iofA1 LEU 45 HB3 0.13 0.02 0.06 -0.04 1.64 1.82 3iofA1 LEU 45 HG 0.30 -0.00 -0.31 -0.04 1.64 1.59 3iofA1 LEU 45 HD13 0.16 0.01 -0.24 -0.04 0.93 0.81 3iofA1 LEU 45 HD23 0.18 0.02 -0.24 -0.04 0.89 0.80 3iofA1 THR 46 H 0.13 0.59 0.22 -0.55 8.28 8.67 3iofA1 THR 46 HA 0.07 0.16 0.96 -0.75 4.39 4.83 3iofA1 THR 46 HB -0.01 0.00 -0.00 -0.04 4.32 4.27 3iofA1 THR 46 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.17 3iofA1 GLN 47 H -0.31 0.16 0.13 -0.55 8.47 7.90 3iofA1 GLN 47 HA -1.23 0.07 0.49 -0.75 4.36 2.94 3iofA1 GLN 47 HB2 -0.84 0.02 0.08 -0.04 2.15 1.37 3iofA1 GLN 47 HB3 -0.33 -0.02 0.10 -0.04 2.02 1.72 3iofA1 GLN 47 HG2 -0.29 -0.05 -0.42 -0.04 2.40 1.59 3iofA1 GLN 47 HG3 -0.55 0.20 -0.12 -0.04 2.39 1.87 3iofA1 GLN 47 HE21 -0.06 -0.06 0.00 -0.04 6.97 6.80 3iofA1 GLN 47 HE22 -0.10 0.45 0.07 -0.04 7.69 8.06 3iofA1 VAL 48 H -0.29 0.54 0.45 -0.55 8.24 8.39 3iofA1 VAL 48 HA -0.12 0.18 0.95 -0.75 4.13 4.38 3iofA1 VAL 48 HB -0.09 -0.03 -0.01 -0.04 2.12 1.95 3iofA1 VAL 48 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.66 3iofA1 VAL 48 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.79 3iofA1 SER 49 H -0.17 0.47 0.14 -0.55 8.46 8.34 3iofA1 SER 49 HA -0.09 0.06 0.47 -0.75 4.49 4.18 3iofA1 SER 49 HB2 -0.05 0.17 -0.06 -0.04 3.95 3.97 3iofA1 SER 49 HB3 -0.07 -0.09 0.04 -0.04 3.93 3.77 3iofA1 GLY 50 H -0.07 0.14 0.08 -0.55 8.43 8.04 3iofA1 GLY 50 HA2 -0.03 0.04 0.36 -0.51 4.01 3.86 3iofA1 GLY 50 HA3 -0.03 0.07 0.37 -0.51 4.01 3.91 3iofA1 PRO 51 HA 0.11 0.13 0.49 -0.51 4.44 4.67 3iofA1 PRO 51 HB2 -0.78 -0.10 0.13 -0.04 2.28 1.48 3iofA1 PRO 51 HB3 -0.19 0.13 0.18 -0.04 2.02 2.09 3iofA1 PRO 51 HG2 -0.35 0.00 0.02 -0.04 2.03 1.66 3iofA1 PRO 51 HG3 -0.16 0.01 0.08 -0.04 2.03 1.92 3iofA1 PRO 51 HD2 -0.03 0.14 0.22 -0.04 3.68 3.96 3iofA1 PRO 51 HD3 -0.04 0.07 0.21 -0.04 3.65 3.85 3iofA1 VAL 52 H -0.06 0.59 -0.28 -0.55 8.24 7.94 3iofA1 VAL 52 HA -0.08 0.18 0.87 -0.75 4.13 4.35 3iofA1 VAL 52 HB -0.18 0.05 0.20 -0.04 2.12 2.15 3iofA1 VAL 52 HG13 -0.59 -0.01 -0.12 -0.04 0.97 0.20 3iofA1 VAL 52 HG23 -0.11 -0.02 0.00 -0.04 0.95 0.78 3iofA1 TYR 53 H 0.11 0.73 0.44 -0.55 8.29 9.01 3iofA1 TYR 53 HA -0.03 0.08 0.92 -0.75 4.56 4.78 3iofA1 TYR 53 HB2 0.08 0.03 -0.00 -0.04 3.06 3.13 3iofA1 TYR 53 HB3 0.07 -0.02 -0.22 -0.04 2.98 2.77 3iofA1 TYR 53 HD2 0.10 -0.02 -0.65 -0.04 7.15 6.54 3iofA1 TYR 53 HE2 -0.05 0.06 -0.10 -0.04 6.85 6.72 3iofA1 VAL 54 H 0.03 0.73 0.31 -0.55 8.24 8.76 3iofA1 VAL 54 HA -0.03 0.24 1.09 -0.75 4.13 4.68 3iofA1 VAL 54 HB -0.02 0.00 -0.03 -0.04 2.12 2.03 3iofA1 VAL 54 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.91 3iofA1 VAL 54 HG23 0.02 0.04 -0.11 -0.04 0.95 0.87 3iofA1 VAL 55 H -0.00 0.79 0.27 -0.55 8.24 8.74 3iofA1 VAL 55 HA 0.08 0.37 0.96 -0.75 4.13 4.79 3iofA1 VAL 55 HB 0.03 -0.20 0.12 -0.04 2.12 2.03 3iofA1 VAL 55 HG13 0.10 0.00 -0.20 -0.04 0.97 0.83 3iofA1 VAL 55 HG23 0.03 0.01 -0.27 -0.04 0.95 0.68 3iofA1 GLU 56 H 0.08 0.45 0.17 -0.55 8.60 8.76 3iofA1 GLU 56 HA 0.09 0.19 0.87 -0.75 4.29 4.68 3iofA1 GLU 56 HB2 0.08 -0.06 0.16 -0.04 2.09 2.22 3iofA1 GLU 56 HB3 0.09 0.04 -0.02 -0.04 1.99 2.05 3iofA1 GLU 56 HG2 0.06 0.07 -0.05 -0.04 2.34 2.38 3iofA1 GLU 56 HG3 0.05 -0.02 -0.18 -0.04 2.34 2.15 3iofA1 ASP 57 H 0.14 0.76 0.21 -0.55 8.40 8.97 3iofA1 ASP 57 HA 0.25 0.07 0.86 -0.75 4.63 5.05 3iofA1 ASP 57 HB2 0.18 -0.04 0.03 -0.04 2.71 2.84 3iofA1 ASP 57 HB3 0.20 0.26 0.31 -0.04 2.70 3.43 3iofA1 ASN 58 H 0.22 0.69 0.30 -0.55 8.53 9.19 3iofA1 ASN 58 HA 0.18 0.05 0.53 -0.75 4.76 4.76 3iofA1 ASN 58 HB2 0.01 0.12 0.12 -0.04 2.88 3.09 3iofA1 ASN 58 HB3 0.03 -0.06 0.11 -0.04 2.79 2.82 3iofA1 ASN 58 HD21 0.07 -0.10 -0.15 -0.04 7.03 6.80 3iofA1 ASN 58 HD22 0.05 0.28 -0.17 -0.04 7.74 7.86 3iofA1 TYR 59 H 0.51 -0.03 -0.28 -0.55 8.29 7.94 3iofA1 TYR 59 HA -0.18 0.06 0.53 -0.75 4.56 4.22 3iofA1 TYR 59 HB2 0.24 -0.07 0.00 -0.04 3.06 3.19 3iofA1 TYR 59 HB3 -0.39 -0.01 -0.04 -0.04 2.98 2.50 3iofA1 TYR 59 HD2 -0.10 0.01 -0.00 -0.04 7.15 7.01 3iofA1 TYR 59 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 3iofA1 TYR 60 H -0.46 0.07 0.11 -0.55 8.29 7.46 3iofA1 TYR 60 HA -0.17 0.01 0.30 -0.75 4.56 3.94 3iofA1 TYR 60 HB2 -1.36 0.17 -0.07 -0.04 3.06 1.75 3iofA1 TYR 60 HB3 -0.74 -0.01 0.11 -0.04 2.98 2.30 3iofA1 TYR 60 HD2 -0.39 0.03 -0.16 -0.04 7.15 6.59 3iofA1 TYR 60 HE2 -0.00 -0.03 -0.17 -0.04 6.85 6.61 3iofA1 VAL 67 H 0.03 0.05 0.16 -0.55 8.24 7.94 3iofA1 VAL 67 HA 0.17 0.09 0.79 -0.75 4.13 4.43 3iofA1 VAL 67 HB 0.45 -0.06 0.14 -0.04 2.12 2.61 3iofA1 VAL 67 HG13 0.19 0.03 -0.07 -0.04 0.97 1.08 3iofA1 VAL 67 HG23 0.08 -0.01 -0.02 -0.04 0.95 0.97 3iofA1 GLN 68 H 0.22 0.04 0.07 -0.55 8.47 8.26 3iofA1 GLN 68 HA 0.33 0.32 0.35 -0.75 4.36 4.61 3iofA1 GLN 68 HB2 0.16 0.01 0.07 -0.04 2.15 2.34 3iofA1 GLN 68 HB3 0.19 -0.16 0.08 -0.04 2.02 2.09 3iofA1 GLN 68 HG2 0.17 0.01 -0.44 -0.04 2.40 2.10 3iofA1 GLN 68 HG3 0.17 0.04 -0.26 -0.04 2.39 2.30 3iofA1 GLN 68 HE21 0.08 -0.07 -0.11 -0.04 6.97 6.83 3iofA1 GLN 68 HE22 0.10 0.01 -0.17 -0.04 7.69 7.59 3iofA1 GLU 69 H 0.31 0.57 0.42 -0.55 8.60 9.36 3iofA1 GLU 69 HA -0.05 0.28 0.96 -0.75 4.29 4.73 3iofA1 GLU 69 HB2 -0.29 0.01 0.15 -0.04 2.09 1.92 3iofA1 GLU 69 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 3iofA1 GLU 69 HG2 -0.84 -0.11 0.07 -0.04 2.34 1.43 3iofA1 GLU 69 HG3 0.10 0.07 0.20 -0.04 2.34 2.67 3iofA1 ASN 70 H -0.11 0.60 0.20 -0.55 8.53 8.67 3iofA1 ASN 70 HA 0.05 0.29 1.17 -0.75 4.76 5.51 3iofA1 ASN 70 HB2 0.09 0.18 0.14 -0.04 2.88 3.24 3iofA1 ASN 70 HB3 0.07 -0.01 0.10 -0.04 2.79 2.91 3iofA1 ASN 70 HD21 0.09 0.40 -0.42 -0.04 7.03 7.06 3iofA1 ASN 70 HD22 0.06 0.34 -0.36 -0.04 7.74 7.74 3iofA1 SER 71 H 0.01 0.49 0.40 -0.55 8.46 8.81 3iofA1 SER 71 HA -0.19 0.10 0.87 -0.75 4.49 4.52 3iofA1 SER 71 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.90 3iofA1 SER 71 HB3 -0.08 0.23 0.27 -0.04 3.93 4.31 3iofA1 MET 72 H -0.30 0.64 0.44 -0.55 8.47 8.71 3iofA1 MET 72 HA -0.14 0.27 1.11 -0.75 4.52 5.00 3iofA1 MET 72 HB2 -0.24 0.00 0.09 -0.04 2.15 1.96 3iofA1 MET 72 HB3 -0.18 0.00 0.09 -0.04 2.03 1.91 3iofA1 MET 72 HG2 -0.23 0.18 -0.14 -0.04 2.63 2.39 3iofA1 MET 72 HG3 -0.95 -0.09 -0.35 -0.04 2.56 1.13 3iofA1 MET 72 HE3 -0.39 -0.02 -0.13 -0.04 2.10 1.53 3iofA1 VAL 73 H -0.06 0.69 0.33 -0.55 8.24 8.65 3iofA1 VAL 73 HA -0.16 0.22 0.89 -0.75 4.13 4.33 3iofA1 VAL 73 HB -0.11 -0.04 -0.03 -0.04 2.12 1.89 3iofA1 VAL 73 HG13 -0.79 0.00 -0.23 -0.04 0.97 -0.09 3iofA1 VAL 73 HG23 -0.10 -0.01 -0.25 -0.04 0.95 0.55 3iofA1 TYR 74 H -0.09 0.71 0.32 -0.55 8.29 8.68 3iofA1 TYR 74 HA -0.05 0.37 1.00 -0.75 4.56 5.14 3iofA1 TYR 74 HB2 0.15 -0.01 -0.07 -0.04 3.06 3.09 3iofA1 TYR 74 HB3 0.01 -0.11 0.14 -0.04 2.98 2.98 3iofA1 TYR 74 HD2 0.08 -0.06 -0.22 -0.04 7.15 6.91 3iofA1 TYR 74 HE2 0.09 -0.07 -0.08 -0.04 6.85 6.75 3iofA1 PHE 75 H -0.18 0.65 0.23 -0.55 8.34 8.49 3iofA1 PHE 75 HA -0.07 0.06 0.74 -0.75 4.62 4.60 3iofA1 PHE 75 HB2 -0.20 0.00 0.22 -0.04 3.15 3.13 3iofA1 PHE 75 HB3 -0.13 0.04 0.01 -0.04 3.06 2.94 3iofA1 PHE 75 HD2 -0.29 0.07 -0.10 -0.04 7.28 6.93 3iofA1 PHE 75 HE2 -0.64 0.02 -0.14 -0.04 7.38 6.59 3iofA1 PHE 75 HZ -0.26 0.01 -0.11 -0.04 7.32 6.92 3iofA1 GLY 76 H 0.12 0.48 0.24 -0.55 8.43 8.72 3iofA1 GLY 76 HA2 0.18 0.15 0.69 -0.51 4.01 4.51 3iofA1 GLY 76 HA3 0.26 -0.08 0.36 -0.51 4.01 4.03 3iofA1 ALA 77 H 0.12 0.09 0.17 -0.55 8.40 8.23 3iofA1 ALA 77 HA 0.05 0.15 0.30 -0.75 4.34 4.08 3iofA1 ALA 77 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 3iofA1 LYS 78 H 0.06 -0.03 -0.05 -0.55 8.42 7.85 3iofA1 LYS 78 HA 0.04 0.20 0.71 -0.75 4.32 4.52 3iofA1 LYS 78 HB2 0.03 -0.05 -0.02 -0.04 1.87 1.79 3iofA1 LYS 78 HB3 0.03 0.05 0.08 -0.04 1.79 1.91 3iofA1 LYS 78 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 3iofA1 LYS 78 HG3 0.04 -0.11 -0.02 -0.04 1.46 1.32 3iofA1 LYS 78 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.60 3iofA1 LYS 78 HD3 0.02 0.05 -0.00 -0.04 1.68 1.71 3iofA1 LYS 78 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 3iofA1 LYS 78 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.93 3iofA1 GLY 79 H 0.07 0.11 -0.29 -0.55 8.43 7.76 3iofA1 GLY 79 HA2 0.05 0.06 0.24 -0.51 4.01 3.86 3iofA1 GLY 79 HA3 0.03 0.17 0.45 -0.51 4.01 4.15 3iofA1 VAL 80 H -0.01 0.73 0.33 -0.55 8.24 8.74 3iofA1 VAL 80 HA -0.10 0.23 0.84 -0.75 4.13 4.34 3iofA1 VAL 80 HB -0.09 -0.06 0.04 -0.04 2.12 1.97 3iofA1 VAL 80 HG13 -0.47 0.00 -0.21 -0.04 0.97 0.25 3iofA1 VAL 80 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 3iofA1 THR 81 H -0.06 0.63 0.40 -0.55 8.28 8.70 3iofA1 THR 81 HA -0.12 0.24 1.00 -0.75 4.39 4.75 3iofA1 THR 81 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 3iofA1 THR 81 HG23 -0.05 -0.01 -0.26 -0.04 1.22 0.86 3iofA1 VAL 82 H -0.26 0.68 0.37 -0.55 8.24 8.48 3iofA1 VAL 82 HA -0.22 0.23 0.97 -0.75 4.13 4.36 3iofA1 VAL 82 HB -0.67 -0.08 0.13 -0.04 2.12 1.46 3iofA1 VAL 82 HG13 -0.33 0.02 -0.14 -0.04 0.97 0.48 3iofA1 VAL 82 HG23 -0.54 0.00 -0.14 -0.04 0.95 0.24 3iofA1 VAL 83 H -0.15 0.86 0.28 -0.55 8.24 8.69 3iofA1 VAL 83 HA -0.07 0.02 0.98 -0.75 4.13 4.30 3iofA1 VAL 83 HB -0.19 -0.05 0.19 -0.04 2.12 2.03 3iofA1 VAL 83 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 3iofA1 VAL 83 HG23 0.05 0.02 -0.27 -0.04 0.95 0.71 3iofA1 GLY 84 H -0.04 0.57 0.23 -0.55 8.43 8.64 3iofA1 GLY 84 HA2 0.02 -0.04 0.62 -0.51 4.01 4.10 3iofA1 GLY 84 HA3 0.01 0.13 0.90 -0.51 4.01 4.53 3iofA1 ALA 85 H 0.06 0.58 0.15 -0.55 8.40 8.64 3iofA1 ALA 85 HA 0.14 0.11 0.26 -0.75 4.34 4.10 3iofA1 ALA 85 HB3 0.30 -0.04 -0.21 -0.04 1.41 1.41 3iofA1 THR 86 H 0.09 0.06 -0.48 -0.55 8.28 7.40 3iofA1 THR 86 HA 0.04 0.17 0.21 -0.75 4.39 4.05 3iofA1 THR 86 HB 0.18 -0.10 0.06 -0.04 4.32 4.42 3iofA1 THR 86 HG23 0.19 0.04 -0.33 -0.04 1.22 1.08 3iofA1 TRP 87 H 0.39 0.14 0.07 -0.55 7.97 8.02 3iofA1 TRP 87 HA 0.23 0.16 0.25 -0.75 4.62 4.51 3iofA1 TRP 87 HB2 0.30 -0.09 0.07 -0.04 3.23 3.46 3iofA1 TRP 87 HB3 0.35 0.02 -0.16 -0.04 3.23 3.40 3iofA1 TRP 87 HD1 0.33 -0.07 -0.03 -0.04 7.22 7.41 3iofA1 TRP 87 HE1 0.27 0.59 0.08 -0.04 10.20 11.10 3iofA1 TRP 87 HE3 0.09 0.03 -0.18 -0.04 7.59 7.49 3iofA1 TRP 87 HZ2 0.16 0.14 0.07 -0.04 7.44 7.76 3iofA1 TRP 87 HZ3 -0.26 -0.08 -0.05 -0.04 7.13 6.71 3iofA1 TRP 87 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.15 3iofA1 THR 88 H 0.25 0.04 -0.10 -0.55 8.28 7.92 3iofA1 THR 88 HA 0.17 0.41 0.61 -0.75 4.39 4.82 3iofA1 THR 88 HB -0.03 0.08 0.14 -0.04 4.32 4.47 3iofA1 THR 88 HG23 -0.11 0.04 -0.19 -0.04 1.22 0.91 3iofA1 PRO 89 HA -0.11 0.09 0.59 -0.51 4.44 4.50 3iofA1 PRO 89 HB2 -0.02 0.05 0.07 -0.04 2.28 2.33 3iofA1 PRO 89 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3iofA1 PRO 89 HG2 0.03 0.10 0.08 -0.04 2.03 2.19 3iofA1 PRO 89 HG3 0.04 -0.01 0.08 -0.04 2.03 2.09 3iofA1 PRO 89 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 3iofA1 PRO 89 HD3 0.08 0.38 0.23 -0.04 3.65 4.29 3iofA1 ASP 90 H -0.07 0.16 -0.20 -0.55 8.40 7.74 3iofA1 ASP 90 HA -0.18 0.14 0.42 -0.75 4.63 4.26 3iofA1 ASP 90 HB2 -0.06 0.00 0.05 -0.04 2.71 2.66 3iofA1 ASP 90 HB3 -0.09 0.00 -0.01 -0.04 2.70 2.56 3iofA1 THR 91 H -0.12 0.05 -0.20 -0.55 8.28 7.46 3iofA1 THR 91 HA -0.40 0.11 0.51 -0.75 4.39 3.86 3iofA1 THR 91 HB -0.09 0.06 0.05 -0.04 4.32 4.30 3iofA1 THR 91 HG23 -0.52 0.02 -0.01 -0.04 1.22 0.67 3iofA1 ALA 92 H -0.18 0.49 -0.25 -0.55 8.40 7.92 3iofA1 ALA 92 HA -0.02 0.07 0.42 -0.75 4.34 4.05 3iofA1 ALA 92 HB3 -0.86 0.04 0.10 -0.04 1.41 0.65 3iofA1 ARG 93 H -0.68 0.46 -0.17 -0.55 8.46 7.52 3iofA1 ARG 93 HA -1.13 0.04 0.40 -0.75 4.34 2.89 3iofA1 ARG 93 HB2 -0.94 0.04 0.12 -0.04 1.90 1.08 3iofA1 ARG 93 HB3 -0.39 0.09 0.16 -0.04 1.80 1.62 3iofA1 ARG 93 HG2 -0.18 -0.01 -0.15 -0.04 1.67 1.29 3iofA1 ARG 93 HG3 -0.23 -0.00 0.03 -0.04 1.67 1.42 3iofA1 ARG 93 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.11 3iofA1 ARG 93 HD3 -0.11 -0.02 -0.02 -0.04 3.22 3.02 3iofA1 GLU 94 H -0.24 0.46 -0.21 -0.55 8.60 8.07 3iofA1 GLU 94 HA -0.05 0.03 0.44 -0.75 4.29 3.95 3iofA1 GLU 94 HB2 -0.11 0.09 0.15 -0.04 2.09 2.17 3iofA1 GLU 94 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 3iofA1 GLU 94 HG2 -0.13 0.17 0.04 -0.04 2.34 2.38 3iofA1 GLU 94 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 3iofA1 LEU 95 H -0.01 0.55 -0.20 -0.55 8.37 8.16 3iofA1 LEU 95 HA 0.13 0.02 0.44 -0.75 4.35 4.18 3iofA1 LEU 95 HB2 0.18 -0.03 0.02 -0.04 1.64 1.77 3iofA1 LEU 95 HB3 0.34 0.14 0.11 -0.04 1.64 2.19 3iofA1 LEU 95 HG 0.32 -0.00 -0.28 -0.04 1.64 1.64 3iofA1 LEU 95 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 3iofA1 LEU 95 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.93 3iofA1 HIS 96 H 0.11 0.59 -0.17 -0.55 8.41 8.39 3iofA1 HIS 96 HA 0.27 -0.02 0.29 -0.75 4.63 4.42 3iofA1 HIS 96 HB2 0.11 0.04 0.06 -0.04 3.26 3.44 3iofA1 HIS 96 HB3 0.01 0.09 0.11 -0.04 3.20 3.37 3iofA1 HIS 96 HD2 0.23 -0.06 0.04 -0.04 6.97 7.14 3iofA1 HIS 96 HE1 0.12 0.03 -0.02 -0.04 7.75 7.83 3iofA1 LYS 97 H 0.03 0.54 -0.23 -0.55 8.42 8.21 3iofA1 LYS 97 HA -0.06 0.01 0.39 -0.75 4.32 3.90 3iofA1 LYS 97 HB2 0.01 0.19 0.12 -0.04 1.87 2.14 3iofA1 LYS 97 HB3 -0.00 0.00 -0.04 -0.04 1.79 1.71 3iofA1 LYS 97 HG2 -0.04 0.00 0.01 -0.04 1.46 1.39 3iofA1 LYS 97 HG3 -0.05 0.20 0.03 -0.04 1.46 1.60 3iofA1 LYS 97 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 3iofA1 LYS 97 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 3iofA1 LYS 97 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 3iofA1 LYS 97 HE3 -0.05 -0.02 -0.11 -0.04 2.99 2.77 3iofA1 LEU 98 H 0.08 0.40 -0.28 -0.55 8.37 8.03 3iofA1 LEU 98 HA 0.06 0.03 0.45 -0.75 4.35 4.13 3iofA1 LEU 98 HB2 0.11 0.11 0.08 -0.04 1.64 1.91 3iofA1 LEU 98 HB3 0.10 -0.06 -0.04 -0.04 1.64 1.60 3iofA1 LEU 98 HG 0.07 0.17 0.03 -0.04 1.64 1.88 3iofA1 LEU 98 HD13 0.10 -0.02 -0.26 -0.04 0.93 0.71 3iofA1 LEU 98 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 3iofA1 ILE 99 H 0.17 0.56 -0.12 -0.55 8.25 8.31 3iofA1 ILE 99 HA 0.24 -0.02 0.40 -0.75 4.18 4.05 3iofA1 ILE 99 HB 0.32 0.12 0.13 -0.04 1.89 2.42 3iofA1 ILE 99 HG12 0.07 -0.07 -0.08 -0.04 1.49 1.36 3iofA1 ILE 99 HG13 0.17 0.12 -0.06 -0.04 1.21 1.41 3iofA1 ILE 99 HG23 0.24 -0.01 -0.17 -0.04 0.93 0.95 3iofA1 ILE 99 HD13 0.11 -0.03 -0.17 -0.04 0.88 0.75 3iofA1 LYS 100 H 0.07 0.54 -0.19 -0.55 8.42 8.29 3iofA1 LYS 100 HA 0.06 0.26 0.41 -0.75 4.32 4.30 3iofA1 LYS 100 HB2 -0.06 0.09 0.12 -0.04 1.87 1.98 3iofA1 LYS 100 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 3iofA1 LYS 100 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 3iofA1 LYS 100 HG3 -0.32 0.00 0.02 -0.04 1.46 1.12 3iofA1 LYS 100 HD2 -0.17 -0.03 -0.03 -0.04 1.69 1.42 3iofA1 LYS 100 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.55 3iofA1 LYS 100 HE2 -0.14 0.02 -0.03 -0.04 2.99 2.80 3iofA1 LYS 100 HE3 -0.68 -0.04 -0.06 -0.04 2.99 2.17 3iofA1 ARG 102 H 0.03 0.33 -0.44 -0.55 8.46 7.82 3iofA1 ARG 102 HA -0.00 0.05 0.60 -0.75 4.34 4.24 3iofA1 ARG 102 HB2 0.02 0.15 0.11 -0.04 1.90 2.14 3iofA1 ARG 102 HB3 0.00 -0.08 0.09 -0.04 1.80 1.77 3iofA1 ARG 102 HG2 0.00 -0.05 0.01 -0.04 1.67 1.58 3iofA1 ARG 102 HG3 0.01 0.20 0.04 -0.04 1.67 1.88 3iofA1 ARG 102 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 3iofA1 ARG 102 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 3iofA1 VAL 103 H -0.00 0.45 -0.33 -0.55 8.24 7.81 3iofA1 VAL 103 HA -0.14 0.07 0.69 -0.75 4.13 4.00 3iofA1 VAL 103 HB -0.18 0.11 0.11 -0.04 2.12 2.12 3iofA1 VAL 103 HG13 -1.06 -0.04 -0.11 -0.04 0.97 -0.28 3iofA1 VAL 103 HG23 -0.11 -0.00 -0.08 -0.04 0.95 0.71 3iofA1 SER 104 H 0.02 0.55 0.13 -0.55 8.46 8.61 3iofA1 SER 104 HA -0.03 0.08 0.82 -0.75 4.49 4.60 3iofA1 SER 104 HB2 -0.05 0.03 -0.26 -0.04 3.95 3.62 3iofA1 SER 104 HB3 0.26 0.06 -0.06 -0.04 3.93 4.14 3iofA1 ARG 105 H 0.02 0.12 0.10 -0.55 8.46 8.15 3iofA1 ARG 105 HA 0.05 0.24 0.87 -0.75 4.34 4.74 3iofA1 ARG 105 HB2 0.03 -0.00 0.13 -0.04 1.90 2.01 3iofA1 ARG 105 HB3 0.02 0.02 0.05 -0.04 1.80 1.85 3iofA1 ARG 105 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 3iofA1 ARG 105 HG3 0.03 0.04 -0.28 -0.04 1.67 1.42 3iofA1 ARG 105 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 3iofA1 ARG 105 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 3iofA1 LYS 106 H 0.08 -0.03 -0.20 -0.55 8.42 7.72 3iofA1 LYS 106 HA 0.05 0.13 0.45 -0.75 4.32 4.20 3iofA1 LYS 106 HB2 0.10 -0.07 -0.07 -0.04 1.87 1.79 3iofA1 LYS 106 HB3 0.06 0.11 -0.09 -0.04 1.79 1.83 3iofA1 LYS 106 HG2 0.04 0.04 -0.06 -0.04 1.46 1.44 3iofA1 LYS 106 HG3 0.05 -0.14 -0.03 -0.04 1.46 1.30 3iofA1 LYS 106 HD2 0.07 0.01 -0.11 -0.04 1.69 1.61 3iofA1 LYS 106 HD3 0.05 0.03 -0.32 -0.04 1.68 1.40 3iofA1 LYS 106 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 3iofA1 LYS 106 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.87 3iofA1 PRO 108 HA 0.09 0.09 0.36 -0.51 4.44 4.47 3iofA1 PRO 108 HB2 0.03 0.07 -0.17 -0.04 2.28 2.16 3iofA1 PRO 108 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 3iofA1 PRO 108 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 3iofA1 PRO 108 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 3iofA1 PRO 108 HD2 0.04 0.17 0.25 -0.04 3.68 4.10 3iofA1 PRO 108 HD3 0.04 0.13 0.22 -0.04 3.65 4.00 3iofA1 VAL 109 H 0.07 0.19 0.12 -0.55 8.24 8.07 3iofA1 VAL 109 HA -0.04 0.02 0.78 -0.75 4.13 4.14 3iofA1 VAL 109 HB 0.00 0.04 0.11 -0.04 2.12 2.23 3iofA1 VAL 109 HG13 -0.23 -0.02 -0.19 -0.04 0.97 0.50 3iofA1 VAL 109 HG23 0.08 0.01 -0.03 -0.04 0.95 0.97 3iofA1 LEU 110 H -0.05 0.53 0.31 -0.55 8.37 8.61 3iofA1 LEU 110 HA -0.02 0.14 0.42 -0.75 4.35 4.13 3iofA1 LEU 110 HB2 -0.03 0.02 0.03 -0.04 1.64 1.61 3iofA1 LEU 110 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.46 3iofA1 LEU 110 HG 0.00 0.07 -0.06 -0.04 1.64 1.61 3iofA1 LEU 110 HD13 0.01 -0.04 -0.30 -0.04 0.93 0.57 3iofA1 LEU 110 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 3iofA1 GLU 111 H -0.12 0.37 0.22 -0.55 8.60 8.52 3iofA1 GLU 111 HA -0.09 0.31 0.72 -0.75 4.29 4.47 3iofA1 GLU 111 HB2 -0.05 -0.01 -0.07 -0.04 2.09 1.92 3iofA1 GLU 111 HB3 -0.04 0.09 -0.29 -0.04 1.99 1.71 3iofA1 GLU 111 HG2 -0.08 -0.05 0.04 -0.04 2.34 2.22 3iofA1 GLU 111 HG3 -0.03 -0.02 -0.21 -0.04 2.34 2.04 3iofA1 VAL 112 H -0.15 0.68 0.26 -0.55 8.24 8.48 3iofA1 VAL 112 HA -0.33 0.28 0.85 -0.75 4.13 4.17 3iofA1 VAL 112 HB -0.32 0.00 0.05 -0.04 2.12 1.82 3iofA1 VAL 112 HG13 -0.61 -0.01 -0.28 -0.04 0.97 0.04 3iofA1 VAL 112 HG23 -1.07 0.01 -0.28 -0.04 0.95 -0.44 3iofA1 ILE 113 H -0.12 0.62 0.30 -0.55 8.25 8.50 3iofA1 ILE 113 HA 0.01 0.26 0.92 -0.75 4.18 4.62 3iofA1 ILE 113 HB 0.01 -0.12 0.16 -0.04 1.89 1.90 3iofA1 ILE 113 HG12 0.16 0.01 -0.18 -0.04 1.49 1.44 3iofA1 ILE 113 HG13 0.00 0.03 -0.16 -0.04 1.21 1.05 3iofA1 ILE 113 HG23 0.14 -0.01 -0.33 -0.04 0.93 0.69 3iofA1 ILE 113 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.68 3iofA1 ASN 114 H 0.02 0.72 0.32 -0.55 8.53 9.06 3iofA1 ASN 114 HA 0.03 0.17 0.91 -0.75 4.76 5.12 3iofA1 ASN 114 HB2 0.03 -0.05 0.16 -0.04 2.88 2.98 3iofA1 ASN 114 HB3 0.06 0.16 0.03 -0.04 2.79 2.99 3iofA1 ASN 114 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 3iofA1 ASN 114 HD22 0.04 0.10 0.01 -0.04 7.74 7.85 3iofA1 THR 115 H 0.02 0.17 0.15 -0.55 8.28 8.07 3iofA1 THR 115 HA 0.01 0.13 0.46 -0.75 4.39 4.24 3iofA1 THR 115 HB -0.12 0.12 0.08 -0.04 4.32 4.37 3iofA1 THR 115 HG23 0.10 0.02 -0.12 -0.04 1.22 1.17 3iofA1 ASN 116 H -0.00 0.21 -0.08 -0.55 8.53 8.10 3iofA1 ASN 116 HA 0.04 0.15 0.05 -0.75 4.76 4.24 3iofA1 ASN 116 HB2 -0.13 -0.09 0.12 -0.04 2.88 2.73 3iofA1 ASN 116 HB3 -0.11 0.16 0.10 -0.04 2.79 2.90 3iofA1 ASN 116 HD21 -0.13 0.04 -0.05 -0.04 7.03 6.84 3iofA1 ASN 116 HD22 -0.12 0.05 -0.05 -0.04 7.74 7.59 3iofA1 TYR 117 H 0.20 0.13 0.03 -0.55 8.29 8.11 3iofA1 TYR 117 HA 0.12 0.22 0.52 -0.75 4.56 4.67 3iofA1 TYR 117 HB2 0.17 0.03 0.05 -0.04 3.06 3.27 3iofA1 TYR 117 HB3 0.07 0.08 0.05 -0.04 2.98 3.14 3iofA1 TYR 117 HD2 0.09 -0.04 -0.12 -0.04 7.15 7.04 3iofA1 TYR 117 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70 3iofA1 HIS 118 H -0.11 -0.05 -0.40 -0.55 8.41 7.31 3iofA1 HIS 118 HA -0.31 0.22 0.47 -0.75 4.63 4.26 3iofA1 HIS 118 HB2 -0.20 -0.05 0.00 -0.04 3.26 2.97 3iofA1 HIS 118 HB3 -0.21 -0.04 0.06 -0.04 3.20 2.97 3iofA1 HIS 118 HD2 -2.09 -0.05 -0.28 -0.04 6.97 4.50 3iofA1 HIS 118 HE1 -0.85 0.07 -0.04 -0.04 7.75 6.88 3iofA1 THR 119 H -0.15 0.22 0.13 -0.55 8.28 7.93 3iofA1 THR 119 HA 0.37 0.12 0.36 -0.75 4.39 4.48 3iofA1 THR 119 HB 0.22 0.12 0.06 -0.04 4.32 4.68 3iofA1 THR 119 HG23 -0.45 0.03 0.01 -0.04 1.22 0.77 3iofA1 ASP 120 H -0.19 0.07 -0.20 -0.55 8.40 7.54 3iofA1 ASP 120 HA -0.83 0.15 0.42 -0.75 4.63 3.62 3iofA1 ASP 120 HB2 -1.07 0.08 0.07 -0.04 2.71 1.76 3iofA1 ASP 120 HB3 -2.53 0.07 0.05 -0.04 2.70 0.25 3iofA1 ARG 121 H -0.02 0.27 -0.43 -0.55 8.46 7.73 3iofA1 ARG 121 HA -0.03 0.13 0.92 -0.75 4.34 4.61 3iofA1 ARG 121 HB2 0.01 0.13 -0.02 -0.04 1.90 1.97 3iofA1 ARG 121 HB3 0.00 -0.18 0.23 -0.04 1.80 1.81 3iofA1 ARG 121 HG2 -0.11 -0.04 -0.18 -0.04 1.67 1.30 3iofA1 ARG 121 HG3 -0.09 -0.07 -0.05 -0.04 1.67 1.42 3iofA1 ARG 121 HD2 -0.01 -0.03 0.08 -0.04 3.22 3.21 3iofA1 ARG 121 HD3 -0.08 0.16 -0.09 -0.04 3.22 3.17 3iofA1 ALA 122 H 0.19 0.22 -0.05 -0.55 8.40 8.22 3iofA1 ALA 122 HA 0.13 0.10 0.83 -0.75 4.34 4.64 3iofA1 ALA 122 HB3 0.14 0.05 -0.08 -0.04 1.41 1.48 3iofA1 GLY 123 H 0.32 0.38 0.04 -0.55 8.43 8.62 3iofA1 GLY 123 HA2 0.56 -0.00 0.30 -0.51 4.01 4.36 3iofA1 GLY 123 HA3 0.45 0.48 0.30 -0.51 4.01 4.74 3iofA1 GLY 124 H 0.27 0.30 -0.66 -0.55 8.43 7.79 3iofA1 GLY 124 HA2 0.06 -0.08 -0.18 -0.51 4.01 3.30 3iofA1 GLY 124 HA3 0.21 0.32 0.06 -0.51 4.01 4.09 3iofA1 ASN 125 H 0.17 0.56 -0.54 -0.55 8.53 8.18 3iofA1 ASN 125 HA 0.35 -0.03 0.09 -0.75 4.76 4.43 3iofA1 ASN 125 HB2 -0.04 0.10 0.07 -0.04 2.88 2.97 3iofA1 ASN 125 HB3 0.01 -0.02 -0.14 -0.04 2.79 2.59 3iofA1 ASN 125 HD21 -0.04 -0.14 -0.01 -0.04 7.03 6.80 3iofA1 ASN 125 HD22 -0.15 0.48 0.04 -0.04 7.74 8.08 3iofA1 ALA 126 H 0.04 0.22 -0.26 -0.55 8.40 7.85 3iofA1 ALA 126 HA -0.01 0.07 0.32 -0.75 4.34 3.97 3iofA1 ALA 126 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 3iofA1 TYR 127 H -0.02 0.25 -0.18 -0.55 8.29 7.79 3iofA1 TYR 127 HA -0.16 0.07 0.47 -0.75 4.56 4.18 3iofA1 TYR 127 HB2 -0.30 -0.08 0.17 -0.04 3.06 2.81 3iofA1 TYR 127 HB3 -0.73 0.10 0.13 -0.04 2.98 2.44 3iofA1 TYR 127 HD2 -0.91 -0.01 -0.18 -0.04 7.15 6.02 3iofA1 TYR 127 HE2 -0.26 0.02 -0.09 -0.04 6.85 6.47 3iofA1 TRP 128 H -0.18 0.34 -0.17 -0.55 7.97 7.42 3iofA1 TRP 128 HA -0.12 0.03 0.31 -0.75 4.62 4.08 3iofA1 TRP 128 HB2 -0.02 0.04 -0.05 -0.04 3.23 3.17 3iofA1 TRP 128 HB3 -0.04 0.01 -0.16 -0.04 3.23 3.00 3iofA1 TRP 128 HD1 0.04 -0.10 -0.46 -0.04 7.22 6.66 3iofA1 TRP 128 HE1 0.05 0.35 0.04 -0.04 10.20 10.60 3iofA1 TRP 128 HE3 -0.08 0.02 -0.11 -0.04 7.59 7.38 3iofA1 TRP 128 HZ2 0.03 0.01 -0.06 -0.04 7.44 7.38 3iofA1 TRP 128 HZ3 -0.18 0.01 -0.10 -0.04 7.13 6.83 3iofA1 TRP 128 HH2 0.05 -0.03 -0.13 -0.04 7.19 7.05 3iofA1 LYS 129 H 0.09 0.62 -0.14 -0.55 8.42 8.43 3iofA1 LYS 129 HA 0.02 0.18 0.43 -0.75 4.32 4.20 3iofA1 LYS 129 HB2 -0.02 0.08 0.08 -0.04 1.87 1.97 3iofA1 LYS 129 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 3iofA1 LYS 129 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 3iofA1 LYS 129 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.28 3iofA1 LYS 129 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 3iofA1 LYS 129 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 3iofA1 LYS 129 HE2 -0.03 -0.17 0.02 -0.04 2.99 2.76 3iofA1 LYS 129 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 3iofA1 SER 130 H -0.13 0.36 -0.36 -0.55 8.46 7.78 3iofA1 SER 130 HA -0.08 -0.00 0.27 -0.75 4.49 3.92 3iofA1 SER 130 HB2 -0.11 0.00 0.10 -0.04 3.95 3.89 3iofA1 SER 130 HB3 -0.12 0.00 0.16 -0.04 3.93 3.93 3iofA1 ILE 131 H -0.23 0.36 -0.35 -0.55 8.25 7.49 3iofA1 ILE 131 HA -0.10 0.14 0.85 -0.75 4.18 4.32 3iofA1 ILE 131 HB -0.04 -0.04 0.16 -0.04 1.89 1.94 3iofA1 ILE 131 HG12 -0.17 0.09 0.06 -0.04 1.49 1.42 3iofA1 ILE 131 HG13 -0.00 -0.02 -0.17 -0.04 1.21 0.98 3iofA1 ILE 131 HG23 -0.41 0.01 -0.04 -0.04 0.93 0.45 3iofA1 ILE 131 HD13 -0.14 -0.04 -0.03 -0.04 0.88 0.63 3iofA1 GLY 133 H -0.04 0.53 -0.31 -0.55 8.43 8.06 3iofA1 GLY 133 HA2 -0.02 0.01 0.29 -0.51 4.01 3.78 3iofA1 GLY 133 HA3 -0.01 0.03 0.45 -0.51 4.01 3.96 3iofA1 ALA 134 H 0.03 0.28 -0.19 -0.55 8.40 7.98 3iofA1 ALA 134 HA -0.01 0.22 0.61 -0.75 4.34 4.41 3iofA1 ALA 134 HB3 0.05 -0.05 -0.23 -0.04 1.41 1.14 3iofA1 LYS 135 H -0.03 0.58 0.26 -0.55 8.42 8.67 3iofA1 LYS 135 HA -0.03 0.06 0.51 -0.75 4.32 4.11 3iofA1 LYS 135 HB2 -0.04 -0.06 0.15 -0.04 1.87 1.88 3iofA1 LYS 135 HB3 -0.05 0.00 -0.05 -0.04 1.79 1.65 3iofA1 LYS 135 HG2 -0.04 0.00 0.01 -0.04 1.46 1.40 3iofA1 LYS 135 HG3 -0.03 0.00 0.13 -0.04 1.46 1.52 3iofA1 LYS 135 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 3iofA1 LYS 135 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.49 3iofA1 LYS 135 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 3iofA1 LYS 135 HE3 -0.02 0.08 0.03 -0.04 2.99 3.04 3iofA1 VAL 136 H -0.04 0.12 0.18 -0.55 8.24 7.96 3iofA1 VAL 136 HA -0.05 0.27 0.97 -0.75 4.13 4.57 3iofA1 VAL 136 HB -0.02 -0.09 0.18 -0.04 2.12 2.15 3iofA1 VAL 136 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.79 3iofA1 VAL 136 HG23 0.07 0.05 -0.17 -0.04 0.95 0.85 3iofA1 VAL 137 H -0.05 0.78 0.38 -0.55 8.24 8.81 3iofA1 VAL 137 HA -0.11 0.38 0.95 -0.75 4.13 4.60 3iofA1 VAL 137 HB 0.01 -0.05 -0.05 -0.04 2.12 1.99 3iofA1 VAL 137 HG13 -0.15 -0.00 -0.20 -0.04 0.97 0.58 3iofA1 VAL 137 HG23 -0.04 0.00 -0.26 -0.04 0.95 0.61 3iofA1 SER 138 H -0.13 0.63 0.43 -0.55 8.46 8.85 3iofA1 SER 138 HA 0.08 0.14 0.56 -0.75 4.49 4.52 3iofA1 SER 138 HB2 0.04 -0.04 0.17 -0.04 3.95 4.08 3iofA1 SER 138 HB3 0.01 0.02 -0.15 -0.04 3.93 3.76 3iofA1 THR 139 H 0.11 0.17 0.15 -0.55 8.28 8.15 3iofA1 THR 139 HA 0.06 0.29 0.93 -0.75 4.39 4.91 3iofA1 THR 139 HB 0.05 0.05 0.15 -0.04 4.32 4.53 3iofA1 THR 139 HG23 0.23 0.06 -0.01 -0.04 1.22 1.46 3iofA1 ARG 140 H -0.01 0.61 0.21 -0.55 8.46 8.71 3iofA1 ARG 140 HA -0.04 0.09 0.41 -0.75 4.34 4.04 3iofA1 ARG 140 HB2 -0.04 0.00 -0.06 -0.04 1.90 1.76 3iofA1 ARG 140 HB3 -0.04 0.00 0.02 -0.04 1.80 1.74 3iofA1 ARG 140 HG2 -0.04 0.00 -0.07 -0.04 1.67 1.52 3iofA1 ARG 140 HG3 -0.05 0.01 -0.02 -0.04 1.67 1.57 3iofA1 ARG 140 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 3iofA1 ARG 140 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.12 3iofA1 GLN 141 H -0.04 0.17 -0.10 -0.55 8.47 7.96 3iofA1 GLN 141 HA -0.05 0.11 0.39 -0.75 4.36 4.05 3iofA1 GLN 141 HB2 -0.09 0.08 0.07 -0.04 2.15 2.17 3iofA1 GLN 141 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.96 3iofA1 GLN 141 HG2 -0.03 -0.07 -0.29 -0.04 2.40 1.96 3iofA1 GLN 141 HG3 -0.05 0.04 -0.03 -0.04 2.39 2.30 3iofA1 GLN 141 HE21 0.09 0.31 -0.35 -0.04 6.97 6.98 3iofA1 GLN 141 HE22 0.00 -0.05 -0.18 -0.04 7.69 7.43 3iofA1 THR 142 H 0.01 0.10 -0.33 -0.55 8.28 7.51 3iofA1 THR 142 HA 0.06 -0.03 0.35 -0.75 4.39 4.01 3iofA1 THR 142 HB 0.05 0.08 0.06 -0.04 4.32 4.46 3iofA1 THR 142 HG23 0.10 0.02 -0.39 -0.04 1.22 0.91 3iofA1 ARG 143 H -0.01 0.49 -0.25 -0.55 8.46 8.14 3iofA1 ARG 143 HA -0.01 0.03 0.35 -0.75 4.34 3.96 3iofA1 ARG 143 HB2 -0.04 0.00 0.01 -0.04 1.90 1.83 3iofA1 ARG 143 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 3iofA1 ARG 143 HG2 -0.05 -0.08 0.03 -0.04 1.67 1.53 3iofA1 ARG 143 HG3 -0.06 0.00 -0.06 -0.04 1.67 1.52 3iofA1 ARG 143 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.05 3iofA1 ARG 143 HD3 -0.04 0.03 -0.42 -0.04 3.22 2.74 3iofA1 ASP 144 H -0.04 0.69 -0.08 -0.55 8.40 8.42 3iofA1 ASP 144 HA -0.04 0.03 0.43 -0.75 4.63 4.30 3iofA1 ASP 144 HB2 -0.05 0.05 0.13 -0.04 2.71 2.80 3iofA1 ASP 144 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.57 3iofA1 LEU 145 H -0.10 0.61 -0.12 -0.55 8.37 8.21 3iofA1 LEU 145 HA -0.20 0.05 0.50 -0.75 4.35 3.95 3iofA1 LEU 145 HB2 -0.36 0.00 0.10 -0.04 1.64 1.34 3iofA1 LEU 145 HB3 -1.09 0.00 -0.01 -0.04 1.64 0.49 3iofA1 LEU 145 HG -0.15 0.11 0.04 -0.04 1.64 1.59 3iofA1 LEU 145 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.68 3iofA1 LEU 145 HD23 -0.18 0.01 -0.00 -0.04 0.89 0.68 3iofA1 MET 146 H -0.02 0.57 -0.21 -0.55 8.47 8.27 3iofA1 MET 146 HA 0.32 -0.01 0.43 -0.75 4.52 4.50 3iofA1 MET 146 HB2 0.14 0.06 0.14 -0.04 2.15 2.45 3iofA1 MET 146 HB3 0.01 0.11 0.13 -0.04 2.03 2.24 3iofA1 MET 146 HG2 -0.04 -0.07 -0.07 -0.04 2.63 2.41 3iofA1 MET 146 HG3 0.31 0.07 0.08 -0.04 2.56 2.98 3iofA1 MET 146 HE3 0.05 -0.03 -0.03 -0.04 2.10 2.04 3iofA1 LYS 147 H -0.00 0.57 -0.12 -0.55 8.42 8.31 3iofA1 LYS 147 HA 0.03 -0.01 0.36 -0.75 4.32 3.94 3iofA1 LYS 147 HB2 -0.02 0.00 0.11 -0.04 1.87 1.92 3iofA1 LYS 147 HB3 -0.01 0.00 0.16 -0.04 1.79 1.90 3iofA1 LYS 147 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 3iofA1 LYS 147 HG3 0.01 0.00 -0.21 -0.04 1.46 1.22 3iofA1 LYS 147 HD2 0.00 0.00 0.07 -0.04 1.69 1.72 3iofA1 LYS 147 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 3iofA1 LYS 147 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 3iofA1 LYS 147 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3iofA1 SER 148 H -0.01 0.41 -0.20 -0.55 8.46 8.12 3iofA1 SER 148 HA 0.03 0.09 0.51 -0.75 4.49 4.36 3iofA1 SER 148 HB2 0.00 -0.04 0.08 -0.04 3.95 3.94 3iofA1 SER 148 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 3iofA1 ASP 149 H 0.07 0.49 -0.14 -0.55 8.40 8.27 3iofA1 ASP 149 HA 0.09 0.18 0.78 -0.75 4.63 4.93 3iofA1 ASP 149 HB2 -0.08 0.19 0.05 -0.04 2.71 2.83 3iofA1 ASP 149 HB3 0.18 -0.12 0.10 -0.04 2.70 2.82 3iofA1 TRP 150 H 0.33 0.57 0.01 -0.55 7.97 8.34 3iofA1 TRP 150 HA 0.12 0.00 0.44 -0.75 4.62 4.44 3iofA1 TRP 150 HB2 0.09 0.17 0.18 -0.04 3.23 3.63 3iofA1 TRP 150 HB3 0.06 -0.01 0.13 -0.04 3.23 3.37 3iofA1 TRP 150 HD1 0.06 -0.05 -0.14 -0.04 7.22 7.05 3iofA1 TRP 150 HE1 0.07 0.44 -0.43 -0.04 10.20 10.24 3iofA1 TRP 150 HE3 0.13 0.08 0.05 -0.04 7.59 7.81 3iofA1 TRP 150 HZ2 0.13 0.06 -0.08 -0.04 7.44 7.51 3iofA1 TRP 150 HZ3 0.07 0.02 -0.35 -0.04 7.13 6.83 3iofA1 TRP 150 HH2 0.14 -0.06 -0.24 -0.04 7.19 6.99 3iofA1 ALA 151 H 0.21 0.22 -0.14 -0.55 8.40 8.14 3iofA1 ALA 151 HA -0.05 0.09 0.39 -0.75 4.34 4.02 3iofA1 ALA 151 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 3iofA1 GLU 152 H 0.05 0.15 -0.30 -0.55 8.60 7.96 3iofA1 GLU 152 HA 0.04 0.05 0.45 -0.75 4.29 4.07 3iofA1 GLU 152 HB2 0.07 0.01 0.11 -0.04 2.09 2.24 3iofA1 GLU 152 HB3 0.09 0.14 0.16 -0.04 1.99 2.35 3iofA1 GLU 152 HG2 0.17 -0.03 -0.23 -0.04 2.34 2.21 3iofA1 GLU 152 HG3 0.12 -0.02 0.03 -0.04 2.34 2.44 3iofA1 ILE 153 H -0.08 0.56 -0.05 -0.55 8.25 8.12 3iofA1 ILE 153 HA -0.18 0.03 0.55 -0.75 4.18 3.83 3iofA1 ILE 153 HB -0.36 0.00 0.06 -0.04 1.89 1.55 3iofA1 ILE 153 HG12 -1.12 -0.15 0.05 -0.04 1.49 0.23 3iofA1 ILE 153 HG13 -0.54 0.00 0.04 -0.04 1.21 0.67 3iofA1 ILE 153 HG23 -0.36 0.05 0.06 -0.04 0.93 0.64 3iofA1 ILE 153 HD13 -1.19 0.01 0.05 -0.04 0.88 -0.29 3iofA1 VAL 154 H -0.48 0.70 -0.03 -0.55 8.24 7.88 3iofA1 VAL 154 HA -0.36 -0.02 0.52 -0.75 4.13 3.52 3iofA1 VAL 154 HB -0.32 0.09 0.17 -0.04 2.12 2.02 3iofA1 VAL 154 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.88 3iofA1 VAL 154 HG23 -1.03 0.05 0.06 -0.04 0.95 -0.01 3iofA1 ALA 155 H -0.09 0.58 -0.13 -0.55 8.40 8.22 3iofA1 ALA 155 HA -0.03 0.04 0.40 -0.75 4.34 4.00 3iofA1 ALA 155 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3iofA1 PHE 156 H 0.12 0.51 -0.15 -0.55 8.34 8.27 3iofA1 PHE 156 HA -0.01 0.02 0.41 -0.75 4.62 4.28 3iofA1 PHE 156 HB2 0.09 0.07 0.14 -0.04 3.15 3.42 3iofA1 PHE 156 HB3 -0.03 0.04 0.18 -0.04 3.06 3.22 3iofA1 PHE 156 HD2 0.04 0.02 -0.10 -0.04 7.28 7.20 3iofA1 PHE 156 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 3iofA1 PHE 156 HZ 0.05 -0.05 0.02 -0.04 7.32 7.29 3iofA1 THR 157 H -0.03 0.57 -0.18 -0.55 8.28 8.09 3iofA1 THR 157 HA -0.08 -0.05 0.43 -0.75 4.39 3.93 3iofA1 THR 157 HB -0.38 0.20 0.22 -0.04 4.32 4.32 3iofA1 THR 157 HG23 -0.88 -0.02 -0.02 -0.04 1.22 0.26 3iofA1 ARG 158 H -0.11 0.56 -0.16 -0.55 8.46 8.20 3iofA1 ARG 158 HA -0.07 0.21 0.27 -0.75 4.34 3.99 3iofA1 ARG 158 HB2 -0.03 0.00 0.07 -0.04 1.90 1.90 3iofA1 ARG 158 HB3 -0.01 0.00 0.02 -0.04 1.80 1.77 3iofA1 ARG 158 HG2 0.11 0.00 -0.05 -0.04 1.67 1.68 3iofA1 ARG 158 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 3iofA1 ARG 158 HD2 0.07 0.00 -0.25 -0.04 3.22 3.00 3iofA1 ARG 158 HD3 0.01 0.00 -0.10 -0.04 3.22 3.09 3iofA1 LYS 159 H -0.14 0.42 -0.31 -0.55 8.42 7.84 3iofA1 LYS 159 HA -0.10 0.01 0.53 -0.75 4.32 4.01 3iofA1 LYS 159 HB2 -0.15 0.00 0.13 -0.04 1.87 1.81 3iofA1 LYS 159 HB3 -0.34 0.00 0.16 -0.04 1.79 1.57 3iofA1 LYS 159 HG2 -0.19 -0.02 -0.12 -0.04 1.46 1.09 3iofA1 LYS 159 HG3 -0.11 -0.03 0.05 -0.04 1.46 1.34 3iofA1 LYS 159 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.54 3iofA1 LYS 159 HD3 -0.28 -0.01 0.02 -0.04 1.68 1.36 3iofA1 LYS 159 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 3iofA1 LYS 159 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.84 3iofA1 GLY 160 H -0.22 0.34 -0.16 -0.55 8.43 7.84 3iofA1 GLY 160 HA2 -0.11 0.04 0.55 -0.51 4.01 3.98 3iofA1 GLY 160 HA3 -0.13 -0.06 0.31 -0.51 4.01 3.62 3iofA1 LEU 161 H -0.12 0.41 -0.19 -0.55 8.37 7.92 3iofA1 LEU 161 HA -0.04 0.12 0.80 -0.75 4.35 4.48 3iofA1 LEU 161 HB2 -0.23 0.09 0.13 -0.04 1.64 1.59 3iofA1 LEU 161 HB3 -0.07 -0.12 0.08 -0.04 1.64 1.49 3iofA1 LEU 161 HG -0.16 -0.01 -0.22 -0.04 1.64 1.21 3iofA1 LEU 161 HD13 -0.65 -0.03 0.01 -0.04 0.93 0.22 3iofA1 LEU 161 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 3iofA1 PRO 162 HA -0.01 0.21 0.45 -0.51 4.44 4.58 3iofA1 PRO 162 HB2 -0.00 -0.06 0.01 -0.04 2.28 2.19 3iofA1 PRO 162 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3iofA1 PRO 162 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 3iofA1 PRO 162 HG3 -0.03 0.16 0.04 -0.04 2.03 2.16 3iofA1 PRO 162 HD2 -0.01 0.01 0.12 -0.04 3.68 3.75 3iofA1 PRO 162 HD3 -0.04 0.26 -0.49 -0.04 3.65 3.34 3iofA1 GLU 163 H 0.04 0.05 -0.30 -0.55 8.60 7.85 3iofA1 GLU 163 HA 0.04 0.08 0.45 -0.75 4.29 4.11 3iofA1 GLU 163 HB2 0.09 -0.03 0.05 -0.04 2.09 2.16 3iofA1 GLU 163 HB3 0.05 -0.01 0.05 -0.04 1.99 2.04 3iofA1 GLU 163 HG2 0.28 0.05 -0.24 -0.04 2.34 2.38 3iofA1 GLU 163 HG3 0.13 -0.03 -0.06 -0.04 2.34 2.34 3iofA1 TYR 164 H 0.08 0.56 -0.40 -0.55 8.29 7.98 3iofA1 TYR 164 HA -0.20 -0.03 0.41 -0.75 4.56 3.99 3iofA1 TYR 164 HB2 -0.47 -0.10 0.06 -0.04 3.06 2.50 3iofA1 TYR 164 HB3 -0.22 0.11 0.03 -0.04 2.98 2.86 3iofA1 TYR 164 HD2 -0.92 0.00 -0.10 -0.04 7.15 6.09 3iofA1 TYR 164 HE2 -0.07 -0.07 0.01 -0.04 6.85 6.67 3iofA1 PRO 165 HA -0.07 0.12 0.47 -0.51 4.44 4.45 3iofA1 PRO 165 HB2 -0.10 0.02 -0.09 -0.04 2.28 2.06 3iofA1 PRO 165 HB3 -0.10 0.03 0.09 -0.04 2.02 2.00 3iofA1 PRO 165 HG2 -0.55 0.01 0.10 -0.04 2.03 1.55 3iofA1 PRO 165 HG3 -0.24 -0.06 0.09 -0.04 2.03 1.77 3iofA1 PRO 165 HD2 -1.30 0.02 0.21 -0.04 3.68 2.57 3iofA1 PRO 165 HD3 -0.23 0.17 0.20 -0.04 3.65 3.75 3iofA1 ASP 166 H -0.00 0.14 0.10 -0.55 8.40 8.08 3iofA1 ASP 166 HA 0.05 0.11 0.59 -0.75 4.63 4.63 3iofA1 ASP 166 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 3iofA1 ASP 166 HB3 0.03 -0.04 0.22 -0.04 2.70 2.87 3iofA1 LEU 167 H 0.12 0.32 0.05 -0.55 8.37 8.32 3iofA1 LEU 167 HA 0.13 0.06 0.26 -0.75 4.35 4.05 3iofA1 LEU 167 HB2 0.47 -0.06 0.11 -0.04 1.64 2.12 3iofA1 LEU 167 HB3 0.39 0.12 -0.03 -0.04 1.64 2.08 3iofA1 LEU 167 HG -0.03 0.12 -0.01 -0.04 1.64 1.69 3iofA1 LEU 167 HD13 0.27 -0.00 0.15 -0.04 0.93 1.31 3iofA1 LEU 167 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 3iofA1 PRO 168 HA 0.23 0.03 0.54 -0.51 4.44 4.73 3iofA1 PRO 168 HB2 0.05 0.12 -0.02 -0.04 2.28 2.39 3iofA1 PRO 168 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 3iofA1 PRO 168 HG2 0.06 0.01 0.03 -0.04 2.03 2.08 3iofA1 PRO 168 HG3 0.06 0.03 0.08 -0.04 2.03 2.15 3iofA1 PRO 168 HD2 0.11 0.01 0.20 -0.04 3.68 3.95 3iofA1 PRO 168 HD3 0.09 0.23 0.22 -0.04 3.65 4.15 3iofA1 LEU 169 H 0.15 0.07 0.13 -0.55 8.37 8.18 3iofA1 LEU 169 HA -1.00 0.03 0.46 -0.75 4.35 3.09 3iofA1 LEU 169 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 3iofA1 LEU 169 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.69 3iofA1 LEU 169 HG -0.18 -0.05 -0.37 -0.04 1.64 1.01 3iofA1 LEU 169 HD13 -0.34 -0.01 -0.16 -0.04 0.93 0.38 3iofA1 LEU 169 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 3iofA1 VAL 170 H -0.67 0.22 0.04 -0.55 8.24 7.28 3iofA1 VAL 170 HA -0.14 0.13 0.64 -0.75 4.13 4.00 3iofA1 VAL 170 HB -0.18 -0.06 0.05 -0.04 2.12 1.90 3iofA1 VAL 170 HG13 -0.06 0.01 -0.28 -0.04 0.97 0.60 3iofA1 VAL 170 HG23 -0.07 0.04 -0.24 -0.04 0.95 0.64 3iofA1 LEU 171 H -0.12 0.15 -0.02 -0.55 8.37 7.83 3iofA1 LEU 171 HA -0.15 0.09 0.54 -0.75 4.35 4.08 3iofA1 LEU 171 HB2 -0.08 -0.01 0.01 -0.04 1.64 1.52 3iofA1 LEU 171 HB3 -0.07 0.13 -0.03 -0.04 1.64 1.62 3iofA1 LEU 171 HG -0.12 -0.09 -0.14 -0.04 1.64 1.26 3iofA1 LEU 171 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.81 3iofA1 LEU 171 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 3iofA1 PRO 172 HA -0.05 0.00 0.47 -0.51 4.44 4.35 3iofA1 PRO 172 HB2 -0.07 -0.02 -0.14 -0.04 2.28 2.00 3iofA1 PRO 172 HB3 -0.06 0.05 -0.22 -0.04 2.02 1.74 3iofA1 PRO 172 HG2 -0.03 -0.04 -0.08 -0.04 2.03 1.83 3iofA1 PRO 172 HG3 -0.03 0.05 -0.09 -0.04 2.03 1.91 3iofA1 PRO 172 HD2 -0.06 0.06 0.15 -0.04 3.68 3.78 3iofA1 PRO 172 HD3 -0.08 0.17 0.17 -0.04 3.65 3.86 3iofA1 ASN 173 H -0.06 0.19 0.34 -0.55 8.53 8.46 3iofA1 ASN 173 HA -0.07 0.21 0.91 -0.75 4.76 5.06 3iofA1 ASN 173 HB2 -0.05 -0.01 0.19 -0.04 2.88 2.96 3iofA1 ASN 173 HB3 -0.05 0.06 0.05 -0.04 2.79 2.81 3iofA1 ASN 173 HD21 -0.03 0.09 0.00 -0.04 7.03 7.05 3iofA1 ASN 173 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 3iofA1 VAL 174 H -0.11 0.51 0.18 -0.55 8.24 8.27 3iofA1 VAL 174 HA -0.19 0.16 0.76 -0.75 4.13 4.11 3iofA1 VAL 174 HB -0.14 -0.06 0.02 -0.04 2.12 1.90 3iofA1 VAL 174 HG13 -0.32 -0.00 -0.14 -0.04 0.97 0.47 3iofA1 VAL 174 HG23 -0.09 0.00 -0.14 -0.04 0.95 0.69 3iofA1 VAL 175 H -0.28 0.27 0.06 -0.55 8.24 7.74 3iofA1 VAL 175 HA -0.22 0.29 0.83 -0.75 4.13 4.27 3iofA1 VAL 175 HB -0.14 0.01 -0.01 -0.04 2.12 1.94 3iofA1 VAL 175 HG13 -0.08 0.00 -0.33 -0.04 0.97 0.52 3iofA1 VAL 175 HG23 -0.10 0.00 -0.35 -0.04 0.95 0.46 3iofA1 HIS 176 H -0.16 0.56 0.37 -0.55 8.41 8.65 3iofA1 HIS 176 HA -0.12 0.16 0.90 -0.75 4.63 4.82 3iofA1 HIS 176 HB2 -0.30 0.01 0.04 -0.04 3.26 2.97 3iofA1 HIS 176 HB3 -0.04 0.02 -0.08 -0.04 3.20 3.05 3iofA1 HIS 176 HD2 -1.41 0.01 -0.18 -0.04 6.97 5.34 3iofA1 HIS 176 HE1 -0.12 0.02 -0.07 -0.04 7.75 7.54 3iofA1 ASP 177 H 0.05 0.20 0.19 -0.55 8.40 8.29 3iofA1 ASP 177 HA 0.00 0.01 0.65 -0.75 4.63 4.54 3iofA1 ASP 177 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3iofA1 ASP 177 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 3iofA1 GLY 178 H 0.12 0.07 -0.13 -0.55 8.43 7.95 3iofA1 GLY 178 HA2 0.06 0.19 0.83 -0.51 4.01 4.58 3iofA1 GLY 178 HA3 0.07 0.04 0.36 -0.51 4.01 3.97 3iofA1 ASP 179 H 0.09 0.11 0.18 -0.55 8.40 8.23 3iofA1 ASP 179 HA 0.10 0.08 0.66 -0.75 4.63 4.72 3iofA1 ASP 179 HB2 0.05 -0.04 0.14 -0.04 2.71 2.83 3iofA1 ASP 179 HB3 0.04 0.23 0.23 -0.04 2.70 3.16 3iofA1 PHE 180 H -0.33 0.55 0.33 -0.55 8.34 8.34 3iofA1 PHE 180 HA -0.14 0.11 0.68 -0.75 4.62 4.52 3iofA1 PHE 180 HB2 -0.65 0.03 0.04 -0.04 3.15 2.53 3iofA1 PHE 180 HB3 -0.55 0.05 -0.26 -0.04 3.06 2.26 3iofA1 PHE 180 HD2 -0.20 0.15 -0.26 -0.04 7.28 6.92 3iofA1 PHE 180 HE2 -0.03 -0.03 -0.21 -0.04 7.38 7.07 3iofA1 PHE 180 HZ -0.00 -0.01 -0.23 -0.04 7.32 7.04 3iofA1 THR 181 H 0.02 0.20 0.21 -0.55 8.28 8.16 3iofA1 THR 181 HA -0.14 0.28 1.16 -0.75 4.39 4.94 3iofA1 THR 181 HB -0.07 0.06 0.12 -0.04 4.32 4.39 3iofA1 THR 181 HG23 -0.05 0.00 -0.14 -0.04 1.22 0.99 3iofA1 LEU 182 H -0.11 0.76 0.34 -0.55 8.37 8.81 3iofA1 LEU 182 HA -0.01 0.16 0.71 -0.75 4.35 4.46 3iofA1 LEU 182 HB2 -0.07 0.00 -0.06 -0.04 1.64 1.47 3iofA1 LEU 182 HB3 -0.05 0.00 0.02 -0.04 1.64 1.57 3iofA1 LEU 182 HG 0.13 0.00 -0.40 -0.04 1.64 1.33 3iofA1 LEU 182 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.76 3iofA1 LEU 182 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 3iofA1 GLN 183 H -0.04 0.21 0.11 -0.55 8.47 8.20 3iofA1 GLN 183 HA -0.01 0.06 0.34 -0.75 4.36 3.99 3iofA1 GLN 183 HB2 -0.37 0.06 -0.18 -0.04 2.15 1.62 3iofA1 GLN 183 HB3 -0.15 0.06 0.13 -0.04 2.02 2.01 3iofA1 GLN 183 HG2 -0.10 -0.07 -0.12 -0.04 2.40 2.06 3iofA1 GLN 183 HG3 -0.35 0.07 -0.13 -0.04 2.39 1.94 3iofA1 GLN 183 HE21 0.10 0.35 -0.08 -0.04 6.97 7.30 3iofA1 GLN 183 HE22 0.06 -0.04 -0.13 -0.04 7.69 7.54 3iofA1 GLU 184 H -0.01 0.09 -0.11 -0.55 8.60 8.02 3iofA1 GLU 184 HA -0.00 0.04 0.26 -0.75 4.29 3.83 3iofA1 GLU 184 HB2 0.02 0.16 0.14 -0.04 2.09 2.36 3iofA1 GLU 184 HB3 0.01 0.00 0.15 -0.04 1.99 2.11 3iofA1 GLU 184 HG2 0.02 0.00 -0.03 -0.04 2.34 2.29 3iofA1 GLU 184 HG3 0.03 -0.16 -0.37 -0.04 2.34 1.80 3iofA1 GLY 185 H -0.05 0.03 -0.49 -0.55 8.43 7.37 3iofA1 GLY 185 HA2 -0.05 -0.04 0.21 -0.51 4.01 3.62 3iofA1 GLY 185 HA3 -0.03 0.12 0.40 -0.51 4.01 3.99 3iofA1 LYS 186 H -0.11 0.38 -0.29 -0.55 8.42 7.84 3iofA1 LYS 186 HA -0.07 0.12 0.61 -0.75 4.32 4.23 3iofA1 LYS 186 HB2 -0.17 0.00 0.10 -0.04 1.87 1.75 3iofA1 LYS 186 HB3 0.04 0.00 0.15 -0.04 1.79 1.94 3iofA1 LYS 186 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 3iofA1 LYS 186 HG3 0.10 0.05 0.04 -0.04 1.46 1.61 3iofA1 LYS 186 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 3iofA1 LYS 186 HD3 -0.01 0.00 -0.28 -0.04 1.68 1.35 3iofA1 LYS 186 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3iofA1 LYS 186 HE3 0.02 0.12 0.01 -0.04 2.99 3.10 3iofA1 VAL 187 H -0.22 0.34 -0.07 -0.55 8.24 7.74 3iofA1 VAL 187 HA -0.52 0.24 0.76 -0.75 4.13 3.85 3iofA1 VAL 187 HB -0.26 -0.16 -0.00 -0.04 2.12 1.66 3iofA1 VAL 187 HG13 -0.34 0.00 -0.21 -0.04 0.97 0.37 3iofA1 VAL 187 HG23 -0.46 0.01 -0.23 -0.04 0.95 0.22 3iofA1 ARG 188 H -0.34 0.57 0.20 -0.55 8.46 8.33 3iofA1 ARG 188 HA -0.17 0.13 1.01 -0.75 4.34 4.56 3iofA1 ARG 188 HB2 0.08 -0.02 0.15 -0.04 1.90 2.07 3iofA1 ARG 188 HB3 0.01 0.02 -0.02 -0.04 1.80 1.76 3iofA1 ARG 188 HG2 -0.07 -0.04 -0.29 -0.04 1.67 1.22 3iofA1 ARG 188 HG3 -0.11 0.00 -0.32 -0.04 1.67 1.20 3iofA1 ARG 188 HD2 -0.01 0.14 0.02 -0.04 3.22 3.33 3iofA1 ARG 188 HD3 0.12 -0.05 -0.05 -0.04 3.22 3.20 3iofA1 ALA 189 H -0.43 0.74 0.42 -0.55 8.40 8.58 3iofA1 ALA 189 HA -0.28 0.33 0.98 -0.75 4.34 4.62 3iofA1 ALA 189 HB3 -1.12 -0.03 0.04 -0.04 1.41 0.26 3iofA1 PHE 190 H -0.35 0.66 0.41 -0.55 8.34 8.50 3iofA1 PHE 190 HA -0.03 0.01 0.75 -0.75 4.62 4.59 3iofA1 PHE 190 HB2 0.00 0.05 0.05 -0.04 3.15 3.20 3iofA1 PHE 190 HB3 -0.06 0.07 -0.22 -0.04 3.06 2.80 3iofA1 PHE 190 HD2 -0.03 0.06 -0.39 -0.04 7.28 6.87 3iofA1 PHE 190 HE2 -0.19 0.01 -0.15 -0.04 7.38 7.01 3iofA1 PHE 190 HZ -0.35 0.01 -0.11 -0.04 7.32 6.84 3iofA1 TYR 191 H 0.32 0.16 0.18 -0.55 8.29 8.40 3iofA1 TYR 191 HA 0.04 0.18 0.86 -0.75 4.56 4.89 3iofA1 TYR 191 HB2 0.05 0.00 0.01 -0.04 3.06 3.08 3iofA1 TYR 191 HB3 0.08 0.00 0.13 -0.04 2.98 3.15 3iofA1 TYR 191 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 3iofA1 TYR 191 HE2 0.02 0.02 -0.05 -0.04 6.85 6.79 3iofA1 ALA 192 H -0.22 0.27 0.16 -0.55 8.40 8.07 3iofA1 ALA 192 HA -0.07 0.17 0.78 -0.75 4.34 4.47 3iofA1 ALA 192 HB3 0.11 0.02 -0.02 -0.04 1.41 1.47 3iofA1 GLY 193 H -1.71 -0.01 0.03 -0.55 8.43 6.20 3iofA1 GLY 193 HA2 -0.45 -0.01 0.31 -0.51 4.01 3.35 3iofA1 GLY 193 HA3 -0.22 0.24 0.82 -0.51 4.01 4.34 3iofA1 PRO 194 HA -0.06 0.13 0.47 -0.51 4.44 4.46 3iofA1 PRO 194 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.18 3iofA1 PRO 194 HB3 0.04 0.02 0.17 -0.04 2.02 2.20 3iofA1 PRO 194 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 3iofA1 PRO 194 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 3iofA1 PRO 194 HD2 -0.02 0.13 0.22 -0.04 3.68 3.97 3iofA1 PRO 194 HD3 0.08 0.09 0.19 -0.04 3.65 3.97 3iofA1 ALA 195 H -0.17 0.47 0.03 -0.55 8.40 8.19 3iofA1 ALA 195 HA -0.41 0.16 0.59 -0.75 4.34 3.92 3iofA1 ALA 195 HB3 -0.90 0.04 -0.02 -0.04 1.41 0.49 3iofA1 HIS 196 H -0.43 0.15 0.11 -0.55 8.41 7.69 3iofA1 HIS 196 HA 0.13 0.13 0.41 -0.75 4.63 4.54 3iofA1 HIS 196 HB2 0.07 0.21 0.04 -0.04 3.26 3.54 3iofA1 HIS 196 HB3 -0.20 -0.11 0.02 -0.04 3.20 2.87 3iofA1 HIS 196 HD2 0.12 0.33 0.10 -0.04 6.97 7.48 3iofA1 HIS 196 HE1 -0.28 -0.14 -0.08 -0.04 7.75 7.20 3iofA1 THR 197 H -0.15 0.05 -0.05 -0.55 8.28 7.59 3iofA1 THR 197 HA -0.10 0.50 0.51 -0.75 4.39 4.54 3iofA1 THR 197 HB 0.02 0.05 0.14 -0.04 4.32 4.49 3iofA1 THR 197 HG23 -0.88 0.00 -0.15 -0.04 1.22 0.14 3iofA1 PRO 198 HA 0.03 0.10 0.49 -0.51 4.44 4.55 3iofA1 PRO 198 HB2 0.04 -0.01 -0.03 -0.04 2.28 2.23 3iofA1 PRO 198 HB3 0.05 0.07 0.08 -0.04 2.02 2.17 3iofA1 PRO 198 HG2 0.05 0.04 0.05 -0.04 2.03 2.14 3iofA1 PRO 198 HG3 0.05 0.13 0.03 -0.04 2.03 2.20 3iofA1 PRO 198 HD2 0.15 0.01 0.19 -0.04 3.68 3.99 3iofA1 PRO 198 HD3 0.09 0.38 0.19 -0.04 3.65 4.27 3iofA1 ASP 199 H 0.05 -0.03 -0.33 -0.55 8.40 7.54 3iofA1 ASP 199 HA 0.15 0.23 0.51 -0.75 4.63 4.77 3iofA1 ASP 199 HB2 0.07 -0.07 -0.08 -0.04 2.71 2.59 3iofA1 ASP 199 HB3 0.05 0.04 -0.18 -0.04 2.70 2.57 3iofA1 GLY 200 H -0.06 0.02 -0.17 -0.55 8.43 7.68 3iofA1 GLY 200 HA2 -0.10 0.25 0.44 -0.51 4.01 4.09 3iofA1 GLY 200 HA3 -0.19 -0.08 0.32 -0.51 4.01 3.56 3iofA1 ILE 201 H -0.16 0.40 0.37 -0.55 8.25 8.31 3iofA1 ILE 201 HA -0.21 0.20 1.05 -0.75 4.18 4.46 3iofA1 ILE 201 HB -0.16 0.08 0.09 -0.04 1.89 1.86 3iofA1 ILE 201 HG12 -0.02 0.08 0.16 -0.04 1.49 1.67 3iofA1 ILE 201 HG13 -0.11 -0.06 -0.04 -0.04 1.21 0.96 3iofA1 ILE 201 HG23 0.09 0.01 -0.15 -0.04 0.93 0.84 3iofA1 ILE 201 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.75 3iofA1 PHE 202 H -0.39 0.62 0.41 -0.55 8.34 8.42 3iofA1 PHE 202 HA -0.32 0.17 0.98 -0.75 4.62 4.70 3iofA1 PHE 202 HB2 -1.87 -0.01 0.09 -0.04 3.15 1.32 3iofA1 PHE 202 HB3 -0.51 0.04 0.02 -0.04 3.06 2.56 3iofA1 PHE 202 HD2 -0.32 0.02 -0.06 -0.04 7.28 6.89 3iofA1 PHE 202 HE2 -0.13 -0.00 -0.12 -0.04 7.38 7.08 3iofA1 PHE 202 HZ -0.10 0.02 -0.16 -0.04 7.32 7.03 3iofA1 VAL 203 H 0.04 0.75 0.35 -0.55 8.24 8.82 3iofA1 VAL 203 HA -0.15 0.29 0.89 -0.75 4.13 4.40 3iofA1 VAL 203 HB 0.09 -0.05 0.07 -0.04 2.12 2.19 3iofA1 VAL 203 HG13 -0.50 -0.01 -0.24 -0.04 0.97 0.18 3iofA1 VAL 203 HG23 -0.09 -0.02 -0.29 -0.04 0.95 0.51 3iofA1 TYR 204 H -0.02 0.71 0.33 -0.55 8.29 8.77 3iofA1 TYR 204 HA 0.05 0.23 1.00 -0.75 4.56 5.10 3iofA1 TYR 204 HB2 0.26 -0.03 -0.06 -0.04 3.06 3.19 3iofA1 TYR 204 HB3 0.08 0.02 0.11 -0.04 2.98 3.15 3iofA1 TYR 204 HD2 0.05 -0.00 -0.14 -0.04 7.15 7.01 3iofA1 TYR 204 HE2 0.03 0.05 -0.14 -0.04 6.85 6.75 3iofA1 PHE 205 H -0.11 0.72 0.27 -0.55 8.34 8.67 3iofA1 PHE 205 HA -0.21 0.41 0.96 -0.75 4.62 5.03 3iofA1 PHE 205 HB2 -0.08 -0.10 0.27 -0.04 3.15 3.20 3iofA1 PHE 205 HB3 -0.01 -0.03 0.14 -0.04 3.06 3.12 3iofA1 PHE 205 HD2 0.04 0.16 -0.05 -0.04 7.28 7.39 3iofA1 PHE 205 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 3iofA1 PHE 205 HZ -0.06 -0.04 -0.16 -0.04 7.32 7.02 3iofA1 PRO 209 HA -0.58 0.12 0.32 -0.51 4.44 3.80 3iofA1 PRO 209 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.24 3iofA1 PRO 209 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 3iofA1 PRO 209 HG2 -0.06 -0.05 0.14 -0.04 2.03 2.02 3iofA1 PRO 209 HG3 -0.05 0.16 0.09 -0.04 2.03 2.19 3iofA1 PRO 209 HD2 -0.17 0.34 0.21 -0.04 3.68 4.02 3iofA1 PRO 209 HD3 -0.28 0.14 -0.10 -0.04 3.65 3.37 3iofA1 ASP 210 H -0.01 0.16 -0.07 -0.55 8.40 7.93 3iofA1 ASP 210 HA 0.02 0.10 0.42 -0.75 4.63 4.42 3iofA1 ASP 210 HB2 0.08 -0.03 0.09 -0.04 2.71 2.81 3iofA1 ASP 210 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 3iofA1 GLU 211 H 0.03 0.10 -0.25 -0.55 8.60 7.93 3iofA1 GLU 211 HA 0.01 0.16 0.58 -0.75 4.29 4.29 3iofA1 GLU 211 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 3iofA1 GLU 211 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 3iofA1 GLU 211 HG2 -0.03 0.20 -0.03 -0.04 2.34 2.45 3iofA1 GLU 211 HG3 0.01 0.01 -0.19 -0.04 2.34 2.13 3iofA1 GLN 215 H -0.04 0.22 -0.25 -0.55 8.47 7.86 3iofA1 GLN 215 HA 0.09 0.16 0.34 -0.75 4.36 4.20 3iofA1 GLN 215 HB2 0.07 0.08 -0.04 -0.04 2.15 2.21 3iofA1 GLN 215 HB3 0.13 -0.18 -0.03 -0.04 2.02 1.89 3iofA1 GLN 215 HG2 0.12 0.14 0.01 -0.04 2.40 2.63 3iofA1 GLN 215 HG3 0.05 0.06 -0.25 -0.04 2.39 2.21 3iofA1 GLN 215 HE21 0.04 -0.06 -0.04 -0.04 6.97 6.87 3iofA1 GLN 215 HE22 0.04 0.08 -0.04 -0.04 7.69 7.74 3iofA1 VAL 216 H 0.06 0.27 0.03 -0.55 8.24 8.05 3iofA1 VAL 216 HA 0.16 0.33 1.02 -0.75 4.13 4.89 3iofA1 VAL 216 HB 0.10 -0.10 0.05 -0.04 2.12 2.12 3iofA1 VAL 216 HG13 0.10 -0.01 -0.27 -0.04 0.97 0.74 3iofA1 VAL 216 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.71 3iofA1 LEU 217 H 0.24 0.70 0.37 -0.55 8.37 9.13 3iofA1 LEU 217 HA 0.40 0.17 1.01 -0.75 4.35 5.18 3iofA1 LEU 217 HB2 0.26 0.03 -0.09 -0.04 1.64 1.79 3iofA1 LEU 217 HB3 0.19 -0.03 0.09 -0.04 1.64 1.85 3iofA1 LEU 217 HG 0.23 -0.02 -0.39 -0.04 1.64 1.42 3iofA1 LEU 217 HD13 0.19 0.02 -0.13 -0.04 0.93 0.97 3iofA1 LEU 217 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 3iofA1 TYR 218 H 0.36 0.82 0.38 -0.55 8.29 9.30 3iofA1 TYR 218 HA 0.11 0.24 0.99 -0.75 4.56 5.15 3iofA1 TYR 218 HB2 0.25 0.03 0.00 -0.04 3.06 3.30 3iofA1 TYR 218 HB3 0.15 0.00 0.20 -0.04 2.98 3.29 3iofA1 TYR 218 HD2 0.02 0.06 -0.04 -0.04 7.15 7.14 3iofA1 TYR 218 HE2 -0.06 0.09 -0.10 -0.04 6.85 6.74 3iofA1 GLY 219 H -0.39 0.38 0.18 -0.55 8.43 8.05 3iofA1 GLY 219 HA2 -0.41 0.21 0.97 -0.51 4.01 4.28 3iofA1 GLY 219 HA3 -0.24 0.00 0.29 -0.51 4.01 3.55 3iofA1 GLY 220 H -2.08 0.12 0.03 -0.55 8.43 5.96 3iofA1 GLY 220 HA2 -0.72 0.16 0.40 -0.51 4.01 3.35 3iofA1 GLY 220 HA3 -0.45 -0.05 0.45 -0.51 4.01 3.45 3iofA1 CYS 221 H -0.32 0.04 0.19 -0.55 8.50 7.86 3iofA1 CYS 221 HA -0.26 0.13 0.30 -0.75 4.58 3.99 3iofA1 CYS 221 HB2 -0.60 -0.05 0.04 -0.04 2.97 2.32 3iofA1 CYS 221 HB3 -0.88 0.06 0.10 -0.04 2.97 2.21 3iofA1 ILE 222 H -0.37 0.56 -0.43 -0.55 8.25 7.45 3iofA1 ILE 222 HA -0.17 -0.03 0.30 -0.75 4.18 3.53 3iofA1 ILE 222 HB -0.38 0.07 0.04 -0.04 1.89 1.57 3iofA1 ILE 222 HG12 -0.36 -0.23 0.01 -0.04 1.49 0.87 3iofA1 ILE 222 HG13 -0.40 -0.06 0.03 -0.04 1.21 0.73 3iofA1 ILE 222 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.67 3iofA1 ILE 222 HD13 -0.85 0.03 -0.17 -0.04 0.88 -0.15 3iofA1 LEU 223 H -0.22 0.20 -0.21 -0.55 8.37 7.60 3iofA1 LEU 223 HA -0.16 0.22 0.82 -0.75 4.35 4.47 3iofA1 LEU 223 HB2 -0.05 -0.03 -0.00 -0.04 1.64 1.51 3iofA1 LEU 223 HB3 0.01 0.02 -0.14 -0.04 1.64 1.48 3iofA1 LEU 223 HG 0.06 -0.09 -0.27 -0.04 1.64 1.29 3iofA1 LEU 223 HD13 0.15 -0.01 -0.17 -0.04 0.93 0.85 3iofA1 LEU 223 HD23 0.11 0.05 -0.15 -0.04 0.89 0.87 3iofA1 LYS 224 H -0.00 0.42 0.17 -0.55 8.42 8.46 3iofA1 LYS 224 HA 0.02 0.12 0.48 -0.75 4.32 4.19 3iofA1 LYS 224 HB2 0.12 -0.17 -0.04 -0.04 1.87 1.74 3iofA1 LYS 224 HB3 0.03 0.04 -0.16 -0.04 1.79 1.65 3iofA1 LYS 224 HG2 -0.25 -0.04 -0.42 -0.04 1.46 0.71 3iofA1 LYS 224 HG3 0.17 0.24 -0.30 -0.04 1.46 1.53 3iofA1 LYS 224 HD2 0.09 -0.15 -0.16 -0.04 1.69 1.43 3iofA1 LYS 224 HD3 -0.03 0.04 -0.27 -0.04 1.68 1.39 3iofA1 LYS 224 HE2 -0.41 0.02 -0.14 -0.04 2.99 2.42 3iofA1 LYS 224 HE3 0.14 0.22 -0.16 -0.04 2.99 3.15 3iofA1 GLU 225 H 0.11 0.09 0.05 -0.55 8.60 8.30 3iofA1 GLU 225 HA 0.11 0.16 0.53 -0.75 4.29 4.34 3iofA1 GLU 225 HB2 0.10 -0.08 0.06 -0.04 2.09 2.13 3iofA1 GLU 225 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 3iofA1 GLU 225 HG2 -0.18 0.03 -0.04 -0.04 2.34 2.11 3iofA1 GLU 225 HG3 0.00 0.04 -0.02 -0.04 2.34 2.32 3iofA1 LYS 226 H 0.16 0.01 0.00 -0.55 8.42 8.04 3iofA1 LYS 226 HA 0.11 0.25 0.89 -0.75 4.32 4.81 3iofA1 LYS 226 HB2 0.10 -0.03 -0.01 -0.04 1.87 1.89 3iofA1 LYS 226 HB3 0.07 -0.02 0.07 -0.04 1.79 1.87 3iofA1 LYS 226 HG2 0.09 0.11 -0.11 -0.04 1.46 1.51 3iofA1 LYS 226 HG3 0.10 -0.09 -0.07 -0.04 1.46 1.36 3iofA1 LYS 226 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 3iofA1 LYS 226 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 3iofA1 LYS 226 HE2 0.06 0.04 -0.03 -0.04 2.99 3.02 3iofA1 LYS 226 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 3iofA1 LEU 231 H 0.02 0.13 0.07 -0.55 8.37 8.05 3iofA1 LEU 231 HA 0.00 0.09 0.20 -0.75 4.35 3.90 3iofA1 LEU 231 HB2 -0.06 0.00 0.10 -0.04 1.64 1.64 3iofA1 LEU 231 HB3 0.02 0.00 0.05 -0.04 1.64 1.67 3iofA1 LEU 231 HG 0.02 0.03 -0.16 -0.04 1.64 1.50 3iofA1 LEU 231 HD13 -0.25 0.01 -0.12 -0.04 0.93 0.53 3iofA1 LEU 231 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 3iofA1 GLY 232 H 0.09 -0.04 -0.22 -0.55 8.43 7.71 3iofA1 GLY 232 HA2 0.08 -0.04 0.22 -0.51 4.01 3.76 3iofA1 GLY 232 HA3 0.11 0.11 0.29 -0.51 4.01 4.01 3iofA1 ASN 233 H 0.14 0.13 0.15 -0.55 8.53 8.41 3iofA1 ASN 233 HA 0.18 0.03 0.41 -0.75 4.76 4.63 3iofA1 ASN 233 HB2 0.23 0.02 0.12 -0.04 2.88 3.21 3iofA1 ASN 233 HB3 0.37 0.03 0.16 -0.04 2.79 3.32 3iofA1 ASN 233 HD21 0.27 0.02 -0.02 -0.04 7.03 7.27 3iofA1 ASN 233 HD22 0.35 -0.00 -0.00 -0.04 7.74 8.04 3iofA1 LEU 234 H 0.13 0.16 0.24 -0.55 8.37 8.35 3iofA1 LEU 234 HA 0.16 0.24 0.89 -0.75 4.35 4.89 3iofA1 LEU 234 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 3iofA1 LEU 234 HB3 0.07 0.02 0.13 -0.04 1.64 1.82 3iofA1 LEU 234 HG 0.09 0.11 -0.20 -0.04 1.64 1.60 3iofA1 LEU 234 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3iofA1 LEU 234 HD23 0.15 0.04 -0.18 -0.04 0.89 0.86 3iofA1 SER 235 H 0.07 0.04 -0.01 -0.55 8.46 8.02 3iofA1 SER 235 HA -0.14 0.12 0.23 -0.75 4.49 3.95 3iofA1 SER 235 HB2 -0.37 -0.04 0.07 -0.04 3.95 3.57 3iofA1 SER 235 HB3 -0.61 0.05 0.06 -0.04 3.93 3.39 3iofA1 PHE 236 H 0.05 0.06 -0.33 -0.55 8.34 7.56 3iofA1 PHE 236 HA -0.05 0.19 0.86 -0.75 4.62 4.86 3iofA1 PHE 236 HB2 -0.19 0.10 0.06 -0.04 3.15 3.07 3iofA1 PHE 236 HB3 -0.02 -0.09 0.18 -0.04 3.06 3.09 3iofA1 PHE 236 HD2 -0.09 -0.00 -0.03 -0.04 7.28 7.12 3iofA1 PHE 236 HE2 -0.89 0.00 -0.06 -0.04 7.38 6.40 3iofA1 PHE 236 HZ -0.80 0.03 -0.05 -0.04 7.32 6.45 3iofA1 ALA 237 H 0.02 0.32 -0.26 -0.55 8.40 7.93 3iofA1 ALA 237 HA 0.03 0.20 0.30 -0.75 4.34 4.11 3iofA1 ALA 237 HB3 0.20 0.02 0.02 -0.04 1.41 1.61 3iofA1 ASP 238 H 0.05 0.61 0.06 -0.55 8.40 8.57 3iofA1 ASP 238 HA 0.05 0.12 0.77 -0.75 4.63 4.82 3iofA1 ASP 238 HB2 0.03 0.04 -0.02 -0.04 2.71 2.72 3iofA1 ASP 238 HB3 0.03 0.03 0.04 -0.04 2.70 2.75 3iofA1 VAL 239 H 0.07 0.27 -0.06 -0.55 8.24 7.97 3iofA1 VAL 239 HA 0.17 0.07 0.23 -0.75 4.13 3.84 3iofA1 VAL 239 HB 0.04 0.03 -0.02 -0.04 2.12 2.13 3iofA1 VAL 239 HG13 0.02 0.04 -0.34 -0.04 0.97 0.65 3iofA1 VAL 239 HG23 0.06 0.05 -0.05 -0.04 0.95 0.97 3iofA1 LYS 240 H 0.05 0.06 -0.07 -0.55 8.42 7.91 3iofA1 LYS 240 HA 0.05 0.20 0.51 -0.75 4.32 4.33 3iofA1 LYS 240 HB2 0.03 -0.09 0.08 -0.04 1.87 1.85 3iofA1 LYS 240 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 3iofA1 LYS 240 HG2 0.02 0.21 0.08 -0.04 1.46 1.73 3iofA1 LYS 240 HG3 0.02 0.16 0.15 -0.04 1.46 1.76 3iofA1 LYS 240 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 3iofA1 LYS 240 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3iofA1 LYS 240 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 3iofA1 LYS 240 HE3 0.01 0.09 -0.04 -0.04 2.99 3.01 3iofA1 ALA 241 H 0.07 0.01 -0.31 -0.55 8.40 7.63 3iofA1 ALA 241 HA 0.05 0.07 0.61 -0.75 4.34 4.32 3iofA1 ALA 241 HB3 0.03 0.00 0.04 -0.04 1.41 1.45 3iofA1 TYR 242 H 0.20 0.41 -0.29 -0.55 8.29 8.06 3iofA1 TYR 242 HA 0.05 0.02 0.40 -0.75 4.56 4.28 3iofA1 TYR 242 HB2 0.07 0.18 0.12 -0.04 3.06 3.39 3iofA1 TYR 242 HB3 0.09 0.10 0.06 -0.04 2.98 3.19 3iofA1 TYR 242 HD2 0.13 -0.00 -0.21 -0.04 7.15 7.02 3iofA1 TYR 242 HE2 0.07 0.05 -0.07 -0.04 6.85 6.86 3iofA1 PRO 243 HA 0.15 0.01 0.49 -0.51 4.44 4.58 3iofA1 PRO 243 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.24 3iofA1 PRO 243 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 3iofA1 PRO 243 HG2 0.06 0.07 0.03 -0.04 2.03 2.14 3iofA1 PRO 243 HG3 0.04 0.07 0.03 -0.04 2.03 2.13 3iofA1 PRO 243 HD2 0.13 0.16 -0.29 -0.04 3.68 3.64 3iofA1 PRO 243 HD3 0.12 0.13 0.04 -0.04 3.65 3.90 3iofA1 GLN 244 H 0.08 0.32 -0.33 -0.55 8.47 7.99 3iofA1 GLN 244 HA 0.03 -0.00 0.55 -0.75 4.36 4.18 3iofA1 GLN 244 HB2 0.03 0.17 0.21 -0.04 2.15 2.52 3iofA1 GLN 244 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 3iofA1 GLN 244 HG2 0.02 -0.06 0.04 -0.04 2.40 2.37 3iofA1 GLN 244 HG3 0.04 0.03 0.05 -0.04 2.39 2.47 3iofA1 GLN 244 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 3iofA1 GLN 244 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 3iofA1 THR 245 H 0.05 0.66 -0.04 -0.55 8.28 8.39 3iofA1 THR 245 HA -0.01 0.14 0.63 -0.75 4.39 4.40 3iofA1 THR 245 HB -0.00 0.13 0.09 -0.04 4.32 4.49 3iofA1 THR 245 HG23 0.03 -0.02 -0.37 -0.04 1.22 0.82 3iofA1 LEU 246 H 0.12 0.55 -0.06 -0.55 8.37 8.43 3iofA1 LEU 246 HA 0.05 -0.01 0.42 -0.75 4.35 4.06 3iofA1 LEU 246 HB2 0.12 0.09 0.13 -0.04 1.64 1.95 3iofA1 LEU 246 HB3 0.10 -0.07 0.02 -0.04 1.64 1.64 3iofA1 LEU 246 HG 0.32 0.26 0.04 -0.04 1.64 2.21 3iofA1 LEU 246 HD13 0.29 0.01 -0.05 -0.04 0.93 1.14 3iofA1 LEU 246 HD23 0.24 -0.02 -0.08 -0.04 0.89 0.98 3iofA1 GLU 247 H 0.04 0.60 -0.22 -0.55 8.60 8.47 3iofA1 GLU 247 HA -0.00 -0.01 0.58 -0.75 4.29 4.10 3iofA1 GLU 247 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 3iofA1 GLU 247 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 3iofA1 GLU 247 HG2 0.03 0.12 0.04 -0.04 2.34 2.48 3iofA1 GLU 247 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 3iofA1 ARG 248 H -0.01 0.63 -0.08 -0.55 8.46 8.45 3iofA1 ARG 248 HA -0.03 -0.02 0.49 -0.75 4.34 4.02 3iofA1 ARG 248 HB2 -0.03 0.21 0.27 -0.04 1.90 2.31 3iofA1 ARG 248 HB3 -0.04 -0.09 0.04 -0.04 1.80 1.68 3iofA1 ARG 248 HG2 -0.02 -0.09 0.06 -0.04 1.67 1.58 3iofA1 ARG 248 HG3 -0.01 0.12 0.09 -0.04 1.67 1.83 3iofA1 ARG 248 HD2 -0.02 -0.06 -0.00 -0.04 3.22 3.10 3iofA1 ARG 248 HD3 -0.00 -0.10 -0.01 -0.04 3.22 3.07 3iofA1 LEU 249 H -0.07 0.61 -0.21 -0.55 8.37 8.15 3iofA1 LEU 249 HA -0.16 -0.01 0.42 -0.75 4.35 3.85 3iofA1 LEU 249 HB2 -0.41 -0.01 0.05 -0.04 1.64 1.23 3iofA1 LEU 249 HB3 -0.15 0.19 0.18 -0.04 1.64 1.82 3iofA1 LEU 249 HG -0.20 0.01 -0.32 -0.04 1.64 1.09 3iofA1 LEU 249 HD13 -0.47 -0.02 -0.07 -0.04 0.93 0.32 3iofA1 LEU 249 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.42 3iofA1 LYS 250 H -0.07 0.56 -0.08 -0.55 8.42 8.29 3iofA1 LYS 250 HA -0.08 -0.02 0.31 -0.75 4.32 3.78 3iofA1 LYS 250 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 3iofA1 LYS 250 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.70 3iofA1 LYS 250 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 3iofA1 LYS 250 HG3 -0.02 0.24 0.07 -0.04 1.46 1.71 3iofA1 LYS 250 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 3iofA1 LYS 250 HD3 0.01 -0.10 -0.07 -0.04 1.68 1.48 3iofA1 LYS 250 HE2 0.02 0.01 -0.19 -0.04 2.99 2.79 3iofA1 LYS 250 HE3 0.00 0.04 -0.06 -0.04 2.99 2.94 3iofA1 ALA 251 H -0.06 0.53 -0.36 -0.55 8.40 7.96 3iofA1 ALA 251 HA -0.05 -0.00 0.37 -0.75 4.34 3.91 3iofA1 ALA 251 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3iofA1 MET 252 H -0.12 0.45 -0.46 -0.55 8.47 7.79 3iofA1 MET 252 HA -0.13 0.03 0.49 -0.75 4.52 4.15 3iofA1 MET 252 HB2 -0.25 0.09 0.05 -0.04 2.15 2.00 3iofA1 MET 252 HB3 -0.28 -0.10 0.03 -0.04 2.03 1.64 3iofA1 MET 252 HG2 -0.21 -0.08 0.01 -0.04 2.63 2.31 3iofA1 MET 252 HG3 -0.17 0.31 0.12 -0.04 2.56 2.78 3iofA1 MET 252 HE3 -0.98 -0.03 -0.06 -0.04 2.10 0.99 3iofA1 LYS 253 H -0.10 0.49 -0.34 -0.55 8.42 7.91 3iofA1 LYS 253 HA -0.07 0.04 0.26 -0.75 4.32 3.79 3iofA1 LYS 253 HB2 -0.07 0.00 -0.23 -0.04 1.87 1.53 3iofA1 LYS 253 HB3 -0.05 0.00 0.13 -0.04 1.79 1.84 3iofA1 LYS 253 HG2 -0.04 0.00 0.02 -0.04 1.46 1.39 3iofA1 LYS 253 HG3 -0.05 0.00 -0.13 -0.04 1.46 1.24 3iofA1 LYS 253 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 3iofA1 LYS 253 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 3iofA1 LYS 253 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3iofA1 LYS 253 HE3 -0.03 0.06 -0.00 -0.04 2.99 2.98 3iofA1 LEU 254 H -0.19 0.04 -0.28 -0.55 8.37 7.39 3iofA1 LEU 254 HA -0.19 0.13 0.44 -0.75 4.35 3.98 3iofA1 LEU 254 HB2 -0.35 -0.07 -0.10 -0.04 1.64 1.08 3iofA1 LEU 254 HB3 -0.83 0.05 -0.15 -0.04 1.64 0.67 3iofA1 LEU 254 HG -0.39 0.00 -0.14 -0.04 1.64 1.08 3iofA1 LEU 254 HD13 -0.73 -0.02 -0.11 -0.04 0.93 0.03 3iofA1 LEU 254 HD23 -0.47 0.02 -0.09 -0.04 0.89 0.31 3iofA1 PRO 255 HA 0.04 0.03 0.57 -0.51 4.44 4.57 3iofA1 PRO 255 HB2 0.14 0.00 0.13 -0.04 2.28 2.51 3iofA1 PRO 255 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 3iofA1 PRO 255 HG2 0.08 0.00 0.10 -0.04 2.03 2.17 3iofA1 PRO 255 HG3 0.03 0.06 0.08 -0.04 2.03 2.17 3iofA1 PRO 255 HD2 0.12 0.02 0.20 -0.04 3.68 3.97 3iofA1 PRO 255 HD3 -0.02 0.28 0.26 -0.04 3.65 4.13 3iofA1 ILE 256 H 0.06 0.23 0.14 -0.55 8.25 8.13 3iofA1 ILE 256 HA 0.19 0.19 0.84 -0.75 4.18 4.65 3iofA1 ILE 256 HB 0.05 -0.02 0.04 -0.04 1.89 1.93 3iofA1 ILE 256 HG12 0.18 -0.01 -0.31 -0.04 1.49 1.31 3iofA1 ILE 256 HG13 0.01 0.07 -0.81 -0.04 1.21 0.44 3iofA1 ILE 256 HG23 0.11 -0.01 -0.31 -0.04 0.93 0.68 3iofA1 ILE 256 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.65 3iofA1 LYS 257 H 0.10 0.60 0.32 -0.55 8.42 8.90 3iofA1 LYS 257 HA 0.05 0.08 0.92 -0.75 4.32 4.62 3iofA1 LYS 257 HB2 0.05 0.19 0.17 -0.04 1.87 2.25 3iofA1 LYS 257 HB3 0.03 -0.06 0.07 -0.04 1.79 1.80 3iofA1 LYS 257 HG2 0.04 -0.05 0.04 -0.04 1.46 1.45 3iofA1 LYS 257 HG3 0.05 -0.05 -0.11 -0.04 1.46 1.31 3iofA1 LYS 257 HD2 0.03 0.14 -0.05 -0.04 1.69 1.78 3iofA1 LYS 257 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3iofA1 LYS 257 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 3iofA1 LYS 257 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 3iofA1 THR 258 H 0.10 0.49 0.33 -0.55 8.28 8.65 3iofA1 THR 258 HA 0.07 0.31 1.07 -0.75 4.39 5.09 3iofA1 THR 258 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 3iofA1 THR 258 HG23 0.05 -0.02 -0.20 -0.04 1.22 1.02 3iofA1 VAL 259 H 0.12 0.49 0.02 -0.55 8.24 8.32 3iofA1 VAL 259 HA 0.15 0.23 0.90 -0.75 4.13 4.66 3iofA1 VAL 259 HB 0.12 0.04 -0.07 -0.04 2.12 2.17 3iofA1 VAL 259 HG13 0.10 -0.01 -0.29 -0.04 0.97 0.73 3iofA1 VAL 259 HG23 0.10 -0.04 -0.24 -0.04 0.95 0.72 3iofA1 ILE 260 H 0.20 0.59 0.23 -0.55 8.25 8.72 3iofA1 ILE 260 HA 0.15 0.37 0.94 -0.75 4.18 4.89 3iofA1 ILE 260 HB 0.36 -0.11 0.12 -0.04 1.89 2.21 3iofA1 ILE 260 HG12 0.12 -0.03 -0.21 -0.04 1.49 1.33 3iofA1 ILE 260 HG13 0.05 -0.03 -0.14 -0.04 1.21 1.06 3iofA1 ILE 260 HG23 0.17 0.02 -0.19 -0.04 0.93 0.88 3iofA1 ILE 260 HD13 0.05 0.03 -0.18 -0.04 0.88 0.73 3iofA1 GLY 261 H 0.19 0.57 0.21 -0.55 8.43 8.85 3iofA1 GLY 261 HA2 0.00 0.04 0.42 -0.51 4.01 3.97 3iofA1 GLY 261 HA3 0.07 0.04 0.21 -0.51 4.01 3.82 3iofA1 GLY 262 H -0.13 0.62 0.35 -0.55 8.43 8.73 3iofA1 GLY 262 HA2 -0.05 0.16 0.53 -0.51 4.01 4.14 3iofA1 GLY 262 HA3 -0.31 0.05 0.22 -0.51 4.01 3.46 3iofA1 HIS 263 H -0.00 0.21 -0.04 -0.55 8.41 8.03 3iofA1 HIS 263 HA 0.07 0.25 0.51 -0.75 4.63 4.71 3iofA1 HIS 263 HB2 0.03 -0.07 -0.03 -0.04 3.26 3.15 3iofA1 HIS 263 HB3 0.08 -0.07 0.14 -0.04 3.20 3.31 3iofA1 HIS 263 HD2 -0.13 0.03 -0.13 -0.04 6.97 6.70 3iofA1 HIS 263 HE1 -0.09 -0.06 0.01 -0.04 7.75 7.56 3iofA1 ASP 264 H 0.21 0.15 0.07 -0.55 8.40 8.29 3iofA1 ASP 264 HA 0.13 0.02 0.26 -0.75 4.63 4.29 3iofA1 ASP 264 HB2 0.13 0.17 0.17 -0.04 2.71 3.14 3iofA1 ASP 264 HB3 0.12 -0.03 0.19 -0.04 2.70 2.94 3iofA1 SER 265 H 0.14 0.04 0.11 -0.55 8.46 8.20 3iofA1 SER 265 HA 0.08 0.14 0.54 -0.75 4.49 4.49 3iofA1 SER 265 HB2 0.09 0.00 0.11 -0.04 3.95 4.11 3iofA1 SER 265 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 3iofA1 PRO 266 HA 0.15 0.14 0.24 -0.51 4.44 4.46 3iofA1 PRO 266 HB2 0.06 -0.03 -0.08 -0.04 2.28 2.19 3iofA1 PRO 266 HB3 0.08 0.13 0.03 -0.04 2.02 2.22 3iofA1 PRO 266 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 3iofA1 PRO 266 HG3 0.05 0.03 -0.02 -0.04 2.03 2.05 3iofA1 PRO 266 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 3iofA1 PRO 266 HD3 0.07 0.23 0.14 -0.04 3.65 4.05 3iofA1 LEU 267 H -0.07 0.07 -0.11 -0.55 8.37 7.72 3iofA1 LEU 267 HA -0.00 0.10 0.35 -0.75 4.35 4.05 3iofA1 LEU 267 HB2 -0.11 -0.04 0.14 -0.04 1.64 1.58 3iofA1 LEU 267 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.57 3iofA1 LEU 267 HG -0.02 -0.08 -0.00 -0.04 1.64 1.50 3iofA1 LEU 267 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 3iofA1 LEU 267 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 3iofA1 HIS 289 H 0.09 0.51 0.46 -0.55 8.41 8.92 3iofA1 HIS 289 HA 0.01 0.08 0.78 -0.75 4.63 4.74 3iofA1 HIS 289 HB2 0.04 0.13 0.07 -0.04 3.26 3.46 3iofA1 HIS 289 HB3 0.02 -0.14 0.15 -0.04 3.20 3.19 3iofA1 HIS 289 HD2 0.03 0.12 -0.38 -0.04 6.97 6.70 3iofA1 HIS 289 HE1 -0.05 -0.07 -0.03 -0.04 7.75 7.55 3iofA1 GLY 290 H 0.13 0.06 0.17 -0.55 8.43 8.24 3iofA1 GLY 290 HA2 0.07 0.43 0.92 -0.51 4.01 4.93 3iofA1 GLY 290 HA3 0.07 0.04 0.43 -0.51 4.01 4.04 3iofA1 PRO 291 HA 0.07 0.09 0.24 -0.51 4.44 4.32 3iofA1 PRO 291 HB2 0.04 0.00 -0.06 -0.04 2.28 2.22 3iofA1 PRO 291 HB3 0.04 0.10 0.04 -0.04 2.02 2.16 3iofA1 PRO 291 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 3iofA1 PRO 291 HG3 0.05 0.37 0.07 -0.04 2.03 2.47 3iofA1 PRO 291 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 3iofA1 PRO 291 HD3 0.06 0.37 0.03 -0.04 3.65 4.07 3iofA1 GLU 292 H 0.06 0.13 -0.37 -0.55 8.60 7.86 3iofA1 GLU 292 HA 0.05 0.06 0.38 -0.75 4.29 4.03 3iofA1 GLU 292 HB2 0.06 0.00 0.08 -0.04 2.09 2.19 3iofA1 GLU 292 HB3 0.05 0.00 0.07 -0.04 1.99 2.06 3iofA1 GLU 292 HG2 0.05 0.04 -0.31 -0.04 2.34 2.08 3iofA1 GLU 292 HG3 0.05 0.05 -0.04 -0.04 2.34 2.36 3iofA1 LEU 293 H 0.06 0.48 -0.36 -0.55 8.37 8.00 3iofA1 LEU 293 HA -0.00 0.04 0.46 -0.75 4.35 4.10 3iofA1 LEU 293 HB2 -0.07 0.03 0.03 -0.04 1.64 1.59 3iofA1 LEU 293 HB3 0.03 0.04 -0.09 -0.04 1.64 1.58 3iofA1 LEU 293 HG -0.00 -0.05 -0.11 -0.04 1.64 1.44 3iofA1 LEU 293 HD13 -0.55 -0.01 -0.15 -0.04 0.93 0.18 3iofA1 LEU 293 HD23 -0.08 0.01 -0.27 -0.04 0.89 0.51 3iofA1 ILE 294 H 0.07 0.45 -0.24 -0.55 8.25 7.98 3iofA1 ILE 294 HA 0.12 0.05 0.44 -0.75 4.18 4.04 3iofA1 ILE 294 HB 0.05 0.09 0.12 -0.04 1.89 2.10 3iofA1 ILE 294 HG12 0.07 -0.03 -0.04 -0.04 1.49 1.45 3iofA1 ILE 294 HG13 0.07 -0.06 0.00 -0.04 1.21 1.18 3iofA1 ILE 294 HG23 0.05 0.00 -0.12 -0.04 0.93 0.83 3iofA1 ILE 294 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 3iofA1 ASP 295 H 0.07 0.16 -0.13 -0.55 8.40 7.96 3iofA1 ASP 295 HA 0.05 0.05 0.44 -0.75 4.63 4.42 3iofA1 ASP 295 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 3iofA1 ASP 295 HB3 0.03 -0.00 0.03 -0.04 2.70 2.72 3iofA1 HIS 296 H 0.16 0.57 -0.14 -0.55 8.41 8.45 3iofA1 HIS 296 HA -0.01 0.01 0.45 -0.75 4.63 4.32 3iofA1 HIS 296 HB2 0.01 -0.03 0.08 -0.04 3.26 3.28 3iofA1 HIS 296 HB3 0.01 0.09 0.21 -0.04 3.20 3.47 3iofA1 HIS 296 HD2 0.04 0.14 -0.04 -0.04 6.97 7.07 3iofA1 HIS 296 HE1 -0.00 -0.05 0.03 -0.04 7.75 7.68 3iofA1 TYR 297 H 0.23 0.59 -0.08 -0.55 8.29 8.48 3iofA1 TYR 297 HA -0.14 0.03 0.41 -0.75 4.56 4.11 3iofA1 TYR 297 HB2 0.07 0.07 0.19 -0.04 3.06 3.35 3iofA1 TYR 297 HB3 0.04 0.03 0.12 -0.04 2.98 3.13 3iofA1 TYR 297 HD2 -0.09 0.05 -0.23 -0.04 7.15 6.84 3iofA1 TYR 297 HE2 -0.69 0.07 -0.16 -0.04 6.85 6.03 3iofA1 GLU 298 H 0.09 0.54 -0.18 -0.55 8.60 8.50 3iofA1 GLU 298 HA 0.02 -0.01 0.34 -0.75 4.29 3.89 3iofA1 GLU 298 HB2 0.08 0.06 0.10 -0.04 2.09 2.29 3iofA1 GLU 298 HB3 0.02 0.07 0.14 -0.04 1.99 2.18 3iofA1 GLU 298 HG2 0.00 -0.00 -0.17 -0.04 2.34 2.13 3iofA1 GLU 298 HG3 0.05 -0.06 0.06 -0.04 2.34 2.34 3iofA1 ALA 299 H -0.09 0.54 -0.23 -0.55 8.40 8.07 3iofA1 ALA 299 HA -0.08 0.01 0.41 -0.75 4.34 3.93 3iofA1 ALA 299 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 3iofA1 LEU 300 H -0.35 0.44 -0.16 -0.55 8.37 7.76 3iofA1 LEU 300 HA -0.24 -0.00 0.38 -0.75 4.35 3.74 3iofA1 LEU 300 HB2 -0.72 0.15 0.13 -0.04 1.64 1.16 3iofA1 LEU 300 HB3 -0.41 -0.11 -0.05 -0.04 1.64 1.03 3iofA1 LEU 300 HG -0.59 0.21 0.06 -0.04 1.64 1.28 3iofA1 LEU 300 HD13 -0.24 -0.02 -0.09 -0.04 0.93 0.54 3iofA1 LEU 300 HD23 -0.21 -0.03 0.01 -0.04 0.89 0.62 3iofA1 ILE 301 H -0.45 0.63 -0.10 -0.55 8.25 7.78 3iofA1 ILE 301 HA -0.27 -0.01 0.44 -0.75 4.18 3.59 3iofA1 ILE 301 HB -0.61 0.02 0.06 -0.04 1.89 1.32 3iofA1 ILE 301 HG12 -0.41 -0.06 -0.01 -0.04 1.49 0.97 3iofA1 ILE 301 HG13 -0.10 0.06 0.03 -0.04 1.21 1.17 3iofA1 ILE 301 HG23 -0.13 0.02 -0.04 -0.04 0.93 0.74 3iofA1 ILE 301 HD13 -0.12 -0.02 -0.01 -0.04 0.88 0.69 3iofA1 LYS 302 H -0.14 0.46 -0.24 -0.55 8.42 7.94 3iofA1 LYS 302 HA -0.04 0.07 0.53 -0.75 4.32 4.12 3iofA1 LYS 302 HB2 -0.06 0.10 0.13 -0.04 1.87 1.99 3iofA1 LYS 302 HB3 -0.04 -0.08 0.09 -0.04 1.79 1.73 3iofA1 LYS 302 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 3iofA1 LYS 302 HG3 -0.03 0.07 0.07 -0.04 1.46 1.53 3iofA1 LYS 302 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 3iofA1 LYS 302 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 3iofA1 LYS 302 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3iofA1 LYS 302 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3iofA1 ALA 303 H -0.11 0.36 -0.42 -0.55 8.40 7.68 3iofA1 ALA 303 HA -0.05 0.10 0.84 -0.75 4.34 4.48 3iofA1 ALA 303 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.38 3iofA1 ALA 304 H -0.08 0.31 -0.29 -0.55 8.40 7.78 3iofA1 ALA 304 HA -0.05 0.02 0.34 -0.75 4.34 3.90 3iofA1 ALA 304 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 3iofA1 PRO 305 HA -0.01 0.01 0.57 -0.51 4.44 4.50 3iofA1 PRO 305 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 3iofA1 PRO 305 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 3iofA1 PRO 305 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 3iofA1 PRO 305 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 3iofA1 PRO 305 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 3iofA1 PRO 305 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 3iofA1 GLN 306 H -0.00 0.11 0.16 -0.55 8.47 8.19 3iofA1 GLN 306 HA 0.00 -0.01 0.31 -0.75 4.36 3.91 3iofA1 GLN 306 HB2 0.01 0.22 0.25 -0.04 2.15 2.59 3iofA1 GLN 306 HB3 0.01 -0.07 0.20 -0.04 2.02 2.11 3iofA1 GLN 306 HG2 0.00 -0.03 -0.03 -0.04 2.40 2.31 3iofA1 GLN 306 HG3 0.00 -0.09 -0.50 -0.04 2.39 1.76 3iofA1 GLN 306 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 3iofA1 GLN 306 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 3iofA1 SER 307 H -0.01 0.41 -0.36 -0.55 8.46 7.96 3iofA1 SER 307 HA 0.01 0.06 0.18 -0.75 4.49 3.98 3iofA1 SER 307 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.92 3iofA1 SER 307 HB3 -0.02 0.14 -0.10 -0.04 3.93 3.90