============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 5 1.000 26.928 37.005 62.595 -99.200 -91.000 HIS 14 0.900 28.647 29.859 36.762 -99.200 -91.000 TRP 25 1.040 24.017 44.643 48.628 -99.200 -91.000 TRP6 25 1.020 25.085 45.733 50.432 -99.200 -91.000 HIS 40 0.900 18.572 45.063 40.956 -99.200 -91.000 TYR 43 0.840 23.684 33.620 38.415 -99.200 -91.000 HIS 55 0.900 33.925 42.796 37.438 -99.200 -91.000 TYR 58 0.840 37.899 45.918 39.093 -99.200 -91.000 PHE 74 1.000 45.021 44.281 40.673 -99.200 -91.000 PHE 75 1.000 44.981 50.129 47.105 -99.200 -91.000 PHE 87 1.000 28.270 54.727 46.168 -99.200 -91.000 HIS 97 0.900 49.375 44.259 55.488 -99.200 -91.000 HIS 111 0.900 37.759 51.300 65.368 -99.200 -91.000 HIS 120 0.900 34.446 51.158 54.518 -99.200 -91.000 PHE 126 1.000 39.989 34.949 48.032 -99.200 -91.000 HIS 132 0.900 34.660 37.539 46.099 -99.200 -91.000 PHE 143 1.000 28.979 45.383 58.682 -99.200 -91.000 PHE 146 1.000 26.207 41.162 46.981 -99.200 -91.000 PHE 153 1.000 26.662 36.111 54.663 -99.200 -91.000 HIS 170 0.900 32.733 30.419 52.814 -99.200 -91.000 TYR 171 0.840 35.636 33.865 50.490 -99.200 -91.000 TYR 176 0.840 39.600 29.869 46.762 -99.200 -91.000 PHE 184 1.000 39.507 49.911 47.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ukfA1 SER 81 HA 0.06 -0.02 0.19 -0.75 4.49 3.97 1ukfA1 SER 81 HB2 0.01 0.08 0.04 -0.04 3.95 4.05 1ukfA1 SER 81 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.86 1ukfA1 LEU 82 H 0.08 0.16 0.08 -0.55 8.37 8.14 1ukfA1 LEU 82 HA 0.28 0.13 0.39 -0.75 4.35 4.38 1ukfA1 LEU 82 HB2 0.01 0.04 0.02 -0.04 1.64 1.67 1ukfA1 LEU 82 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 1ukfA1 LEU 82 HG 0.00 -0.01 -0.25 -0.04 1.64 1.35 1ukfA1 LEU 82 HD13 -0.47 -0.01 -0.09 -0.04 0.93 0.32 1ukfA1 LEU 82 HD23 -0.30 0.03 -0.15 -0.04 0.89 0.43 1ukfA1 SER 83 H 0.09 0.09 -0.15 -0.55 8.46 7.95 1ukfA1 SER 83 HA 0.16 0.07 0.36 -0.75 4.49 4.33 1ukfA1 SER 83 HB2 0.03 0.05 0.03 -0.04 3.95 4.03 1ukfA1 SER 83 HB3 0.06 -0.00 0.06 -0.04 3.93 4.00 1ukfA1 ASP 84 H -0.00 0.22 -0.61 -0.55 8.40 7.46 1ukfA1 ASP 84 HA -0.08 0.05 0.41 -0.75 4.63 4.25 1ukfA1 ASP 84 HB2 -0.40 0.34 0.08 -0.04 2.71 2.68 1ukfA1 ASP 84 HB3 -0.34 -0.05 0.05 -0.04 2.70 2.32 1ukfA1 PHE 85 H 0.20 0.37 -0.35 -0.55 8.34 8.00 1ukfA1 PHE 85 HA 0.11 0.22 0.81 -0.75 4.62 5.00 1ukfA1 PHE 85 HB2 0.23 0.07 0.06 -0.04 3.15 3.48 1ukfA1 PHE 85 HB3 0.21 -0.09 0.09 -0.04 3.06 3.23 1ukfA1 PHE 85 HD2 0.07 0.13 0.05 -0.04 7.28 7.50 1ukfA1 PHE 85 HE2 0.04 -0.05 -0.14 -0.04 7.38 7.18 1ukfA1 PHE 85 HZ 0.03 -0.05 -0.07 -0.04 7.32 7.18 1ukfA1 SER 86 H 0.19 0.24 -0.31 -0.55 8.46 8.04 1ukfA1 SER 86 HA -0.32 0.03 0.52 -0.75 4.49 3.97 1ukfA1 SER 86 HB2 -0.02 -0.06 0.06 -0.04 3.95 3.88 1ukfA1 SER 86 HB3 -0.01 0.19 0.15 -0.04 3.93 4.22 1ukfA1 VAL 87 H -0.20 0.51 0.39 -0.55 8.24 8.39 1ukfA1 VAL 87 HA -0.02 0.25 0.97 -0.75 4.13 4.57 1ukfA1 VAL 87 HB 0.01 -0.12 0.05 -0.04 2.12 2.02 1ukfA1 VAL 87 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 1ukfA1 VAL 87 HG23 0.01 0.00 -0.24 -0.04 0.95 0.68 1ukfA1 ALA 88 H -0.19 0.34 0.11 -0.55 8.40 8.12 1ukfA1 ALA 88 HA -0.05 0.11 0.54 -0.75 4.34 4.18 1ukfA1 ALA 88 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 1ukfA1 SER 89 H -0.08 0.15 0.05 -0.55 8.46 8.04 1ukfA1 SER 89 HA -0.16 0.19 0.68 -0.75 4.49 4.46 1ukfA1 SER 89 HB2 -0.09 -0.02 0.08 -0.04 3.95 3.88 1ukfA1 SER 89 HB3 -0.04 -0.03 0.13 -0.04 3.93 3.94 1ukfA1 ARG 90 H -0.03 0.77 0.17 -0.55 8.46 8.81 1ukfA1 ARG 90 HA 0.01 0.01 0.40 -0.75 4.34 4.00 1ukfA1 ARG 90 HB2 0.00 0.09 -0.49 -0.04 1.90 1.46 1ukfA1 ARG 90 HB3 0.04 -0.06 -0.10 -0.04 1.80 1.63 1ukfA1 ARG 90 HG2 -0.01 0.02 -0.16 -0.04 1.67 1.47 1ukfA1 ARG 90 HG3 -0.01 -0.00 -0.25 -0.04 1.67 1.37 1ukfA1 ARG 90 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 1ukfA1 ARG 90 HD3 0.02 0.01 0.08 -0.04 3.22 3.29 1ukfA1 ASP 91 H 0.05 0.16 0.03 -0.55 8.40 8.09 1ukfA1 ASP 91 HA 0.05 0.19 0.48 -0.75 4.63 4.59 1ukfA1 ASP 91 HB2 0.05 0.11 0.14 -0.04 2.71 2.97 1ukfA1 ASP 91 HB3 0.10 -0.05 0.23 -0.04 2.70 2.94 1ukfA1 VAL 92 H 0.05 0.62 0.15 -0.55 8.24 8.50 1ukfA1 VAL 92 HA -0.36 0.14 0.88 -0.75 4.13 4.04 1ukfA1 VAL 92 HB -0.22 0.16 0.06 -0.04 2.12 2.08 1ukfA1 VAL 92 HG13 -0.11 -0.02 -0.34 -0.04 0.97 0.46 1ukfA1 VAL 92 HG23 0.17 0.01 -0.08 -0.04 0.95 1.02 1ukfA1 ASN 93 H 0.13 0.20 -0.15 -0.55 8.53 8.16 1ukfA1 ASN 93 HA 0.10 0.18 0.78 -0.75 4.76 5.06 1ukfA1 ASN 93 HB2 0.06 -0.01 -0.30 -0.04 2.88 2.59 1ukfA1 ASN 93 HB3 0.07 0.08 -0.10 -0.04 2.79 2.80 1ukfA1 ASN 93 HD21 0.09 -0.03 0.07 -0.04 7.03 7.12 1ukfA1 ASN 93 HD22 0.07 0.09 -0.00 -0.04 7.74 7.86 1ukfA1 HIS 94 H 0.50 0.22 -0.29 -0.55 8.41 8.30 1ukfA1 HIS 94 HA 0.06 0.10 0.35 -0.75 4.63 4.39 1ukfA1 HIS 94 HB2 0.02 0.03 0.07 -0.04 3.26 3.33 1ukfA1 HIS 94 HB3 -0.09 0.01 0.01 -0.04 3.20 3.09 1ukfA1 HIS 94 HD2 -0.12 0.00 -0.12 -0.04 6.97 6.68 1ukfA1 HIS 94 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 1ukfA1 ASN 95 H 0.20 0.07 -0.38 -0.55 8.53 7.87 1ukfA1 ASN 95 HA -0.06 0.22 0.65 -0.75 4.76 4.82 1ukfA1 ASN 95 HB2 0.09 -0.02 -0.02 -0.04 2.88 2.89 1ukfA1 ASN 95 HB3 0.04 0.04 0.09 -0.04 2.79 2.92 1ukfA1 ASN 95 HD21 0.20 0.02 -0.03 -0.04 7.03 7.18 1ukfA1 ASN 95 HD22 0.25 0.04 -0.02 -0.04 7.74 7.97 1ukfA1 ASN 96 H -0.01 0.48 -0.44 -0.55 8.53 8.02 1ukfA1 ASN 96 HA -0.03 -0.03 0.35 -0.75 4.76 4.30 1ukfA1 ASN 96 HB2 -0.02 0.17 -0.12 -0.04 2.88 2.86 1ukfA1 ASN 96 HB3 -0.00 -0.06 0.20 -0.04 2.79 2.89 1ukfA1 ASN 96 HD21 -0.06 0.01 -0.01 -0.04 7.03 6.93 1ukfA1 ASN 96 HD22 -0.05 0.02 -0.14 -0.04 7.74 7.52 1ukfA1 ILE 97 H -0.12 0.10 -0.15 -0.55 8.25 7.53 1ukfA1 ILE 97 HA -1.45 0.22 0.82 -0.75 4.18 3.02 1ukfA1 ILE 97 HB -0.16 -0.05 0.10 -0.04 1.89 1.74 1ukfA1 ILE 97 HG12 -0.03 -0.07 -0.23 -0.04 1.49 1.12 1ukfA1 ILE 97 HG13 -0.05 -0.05 -0.10 -0.04 1.21 0.97 1ukfA1 ILE 97 HG23 -0.08 0.09 -0.16 -0.04 0.93 0.73 1ukfA1 ILE 97 HD13 0.03 0.02 -0.08 -0.04 0.88 0.80 1ukfA1 CYS 98 H -0.20 0.22 -0.12 -0.55 8.50 7.86 1ukfA1 CYS 98 HA -0.06 0.07 0.36 -0.75 4.58 4.19 1ukfA1 CYS 98 HB2 -0.27 0.28 0.16 -0.04 2.97 3.10 1ukfA1 CYS 98 HB3 0.02 0.02 0.16 -0.04 2.97 3.14 1ukfA1 ALA 99 H 0.02 0.14 -0.07 -0.55 8.40 7.94 1ukfA1 ALA 99 HA -0.12 0.10 0.41 -0.75 4.34 3.97 1ukfA1 ALA 99 HB3 -0.50 0.03 0.04 -0.04 1.41 0.93 1ukfA1 GLY 100 H 0.48 0.08 -0.23 -0.55 8.43 8.21 1ukfA1 GLY 100 HA2 0.12 0.05 0.30 -0.51 4.01 3.97 1ukfA1 GLY 100 HA3 0.19 0.25 0.32 -0.51 4.01 4.26 1ukfA1 LEU 101 H 0.07 0.55 -0.04 -0.55 8.37 8.40 1ukfA1 LEU 101 HA 0.12 0.06 0.47 -0.75 4.35 4.24 1ukfA1 LEU 101 HB2 0.13 -0.00 0.07 -0.04 1.64 1.79 1ukfA1 LEU 101 HB3 0.31 -0.02 -0.06 -0.04 1.64 1.83 1ukfA1 LEU 101 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 1ukfA1 LEU 101 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.77 1ukfA1 LEU 101 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1ukfA1 SER 102 H 0.13 0.62 -0.18 -0.55 8.46 8.48 1ukfA1 SER 102 HA 0.50 -0.00 0.35 -0.75 4.49 4.58 1ukfA1 SER 102 HB2 0.03 0.07 0.04 -0.04 3.95 4.05 1ukfA1 SER 102 HB3 0.09 -0.01 -0.24 -0.04 3.93 3.73 1ukfA1 THR 103 H 0.12 0.47 -0.26 -0.55 8.28 8.06 1ukfA1 THR 103 HA 0.14 0.04 0.43 -0.75 4.39 4.24 1ukfA1 THR 103 HB 0.11 0.07 0.09 -0.04 4.32 4.55 1ukfA1 THR 103 HG23 0.18 0.03 -0.11 -0.04 1.22 1.28 1ukfA1 GLU 104 H 0.15 0.51 -0.17 -0.55 8.60 8.55 1ukfA1 GLU 104 HA 0.11 0.03 0.37 -0.75 4.29 4.06 1ukfA1 GLU 104 HB2 0.10 0.01 0.03 -0.04 2.09 2.18 1ukfA1 GLU 104 HB3 0.11 0.10 0.15 -0.04 1.99 2.32 1ukfA1 GLU 104 HG2 0.06 0.02 -0.01 -0.04 2.34 2.37 1ukfA1 GLU 104 HG3 0.16 -0.00 -0.25 -0.04 2.34 2.20 1ukfA1 TRP 105 H 0.27 0.53 -0.29 -0.55 7.97 7.94 1ukfA1 TRP 105 HA -0.14 0.00 0.25 -0.75 4.62 3.98 1ukfA1 TRP 105 HB2 -0.65 0.00 0.00 -0.04 3.23 2.55 1ukfA1 TRP 105 HB3 -0.02 0.14 0.06 -0.04 3.23 3.38 1ukfA1 TRP 105 HD1 -0.61 -0.01 -0.14 -0.04 7.22 6.42 1ukfA1 TRP 105 HE1 -0.14 -0.03 -0.12 -0.04 10.20 9.87 1ukfA1 TRP 105 HE3 0.04 0.12 -0.29 -0.04 7.59 7.43 1ukfA1 TRP 105 HZ2 -0.03 -0.01 -0.16 -0.04 7.44 7.20 1ukfA1 TRP 105 HZ3 -0.01 -0.01 -0.40 -0.04 7.13 6.67 1ukfA1 TRP 105 HH2 -0.07 0.02 -0.20 -0.04 7.19 6.89 1ukfA1 LEU 106 H 0.30 0.46 -0.27 -0.55 8.37 8.31 1ukfA1 LEU 106 HA -0.11 -0.03 0.31 -0.75 4.35 3.77 1ukfA1 LEU 106 HB2 0.13 0.16 0.16 -0.04 1.64 2.04 1ukfA1 LEU 106 HB3 -0.09 -0.03 -0.07 -0.04 1.64 1.41 1ukfA1 LEU 106 HG 0.32 0.09 0.04 -0.04 1.64 2.05 1ukfA1 LEU 106 HD13 -0.15 -0.02 -0.15 -0.04 0.93 0.57 1ukfA1 LEU 106 HD23 0.14 -0.01 0.00 -0.04 0.89 0.99 1ukfA1 VAL 107 H 0.13 0.46 -0.27 -0.55 8.24 8.01 1ukfA1 VAL 107 HA 0.12 0.03 0.38 -0.75 4.13 3.91 1ukfA1 VAL 107 HB 0.03 0.10 0.14 -0.04 2.12 2.36 1ukfA1 VAL 107 HG13 -0.06 -0.03 -0.09 -0.04 0.97 0.76 1ukfA1 VAL 107 HG23 0.09 0.06 0.05 -0.04 0.95 1.11 1ukfA1 MET 108 H -0.16 0.44 -0.24 -0.55 8.47 7.95 1ukfA1 MET 108 HA -0.18 0.18 0.99 -0.75 4.52 4.75 1ukfA1 MET 108 HB2 -0.25 -0.09 0.18 -0.04 2.15 1.96 1ukfA1 MET 108 HB3 -0.18 -0.00 -0.02 -0.04 2.03 1.78 1ukfA1 MET 108 HG2 -0.27 -0.11 -0.04 -0.04 2.63 2.17 1ukfA1 MET 108 HG3 -0.08 0.16 0.01 -0.04 2.56 2.61 1ukfA1 MET 108 HE3 -0.20 -0.01 -0.02 -0.04 2.10 1.82 1ukfA1 SER 109 H -0.45 0.39 -0.31 -0.55 8.46 7.54 1ukfA1 SER 109 HA -1.09 0.01 0.31 -0.75 4.49 2.96 1ukfA1 SER 109 HB2 -1.19 -0.11 -0.03 -0.04 3.95 2.59 1ukfA1 SER 109 HB3 -1.83 0.09 -0.03 -0.04 3.93 2.12 1ukfA1 SER 110 H -0.25 0.10 -0.42 -0.55 8.46 7.35 1ukfA1 SER 110 HA -0.14 0.18 0.72 -0.75 4.49 4.50 1ukfA1 SER 110 HB2 -0.08 -0.03 0.09 -0.04 3.95 3.88 1ukfA1 SER 110 HB3 -0.11 -0.00 -0.04 -0.04 3.93 3.73 1ukfA1 ASP 111 H -0.20 0.40 -0.33 -0.55 8.40 7.72 1ukfA1 ASP 111 HA -0.10 0.07 0.73 -0.75 4.63 4.58 1ukfA1 ASP 111 HB2 -0.18 0.12 0.08 -0.04 2.71 2.69 1ukfA1 ASP 111 HB3 -0.13 -0.07 -0.00 -0.04 2.70 2.46 1ukfA1 GLY 112 H -0.07 0.08 0.14 -0.55 8.43 8.03 1ukfA1 GLY 112 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 1ukfA1 GLY 112 HA3 -0.05 -0.04 0.38 -0.51 4.01 3.78 1ukfA1 ASP 113 H -0.02 -0.03 0.19 -0.55 8.40 8.00 1ukfA1 ASP 113 HA -0.01 0.35 0.82 -0.75 4.63 5.03 1ukfA1 ASP 113 HB2 0.00 -0.07 0.17 -0.04 2.71 2.78 1ukfA1 ASP 113 HB3 -0.00 0.13 0.00 -0.04 2.70 2.78 1ukfA1 ALA 114 H 0.02 0.21 0.11 -0.55 8.40 8.20 1ukfA1 ALA 114 HA 0.08 0.16 0.33 -0.75 4.34 4.16 1ukfA1 ALA 114 HB3 0.04 0.04 -0.02 -0.04 1.41 1.43 1ukfA1 GLU 115 H 0.01 0.12 -0.13 -0.55 8.60 8.06 1ukfA1 GLU 115 HA 0.01 0.11 0.42 -0.75 4.29 4.07 1ukfA1 GLU 115 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 1ukfA1 GLU 115 HB3 0.00 0.04 0.00 -0.04 1.99 2.00 1ukfA1 GLU 115 HG2 0.00 -0.00 0.11 -0.04 2.34 2.40 1ukfA1 GLU 115 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1ukfA1 SER 116 H 0.00 0.07 -0.19 -0.55 8.46 7.80 1ukfA1 SER 116 HA 0.01 0.06 0.45 -0.75 4.49 4.25 1ukfA1 SER 116 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1ukfA1 SER 116 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 1ukfA1 ARG 117 H 0.01 0.47 -0.27 -0.55 8.46 8.11 1ukfA1 ARG 117 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1ukfA1 ARG 117 HB2 0.08 0.06 0.09 -0.04 1.90 2.09 1ukfA1 ARG 117 HB3 0.07 -0.05 -0.06 -0.04 1.80 1.71 1ukfA1 ARG 117 HG2 -0.13 -0.02 -0.04 -0.04 1.67 1.45 1ukfA1 ARG 117 HG3 -0.05 0.16 -0.10 -0.04 1.67 1.64 1ukfA1 ARG 117 HD2 -0.35 -0.11 -0.10 -0.04 3.22 2.62 1ukfA1 ARG 117 HD3 -0.27 0.16 -0.10 -0.04 3.22 2.98 1ukfA1 MET 118 H 0.03 0.49 -0.14 -0.55 8.47 8.31 1ukfA1 MET 118 HA 0.01 0.04 0.41 -0.75 4.52 4.23 1ukfA1 MET 118 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 1ukfA1 MET 118 HB3 0.02 -0.05 -0.08 -0.04 2.03 1.88 1ukfA1 MET 118 HG2 0.04 0.21 0.06 -0.04 2.63 2.90 1ukfA1 MET 118 HG3 0.02 0.07 -0.08 -0.04 2.56 2.53 1ukfA1 MET 118 HE3 -0.13 -0.00 -0.28 -0.04 2.10 1.64 1ukfA1 ASP 119 H 0.02 0.48 -0.21 -0.55 8.40 8.15 1ukfA1 ASP 119 HA 0.00 -0.00 0.38 -0.75 4.63 4.25 1ukfA1 ASP 119 HB2 0.03 0.10 0.15 -0.04 2.71 2.95 1ukfA1 ASP 119 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.63 1ukfA1 HIS 120 H 0.11 0.46 -0.35 -0.55 8.41 8.09 1ukfA1 HIS 120 HA -0.02 -0.06 0.44 -0.75 4.63 4.23 1ukfA1 HIS 120 HB2 -0.03 0.04 0.11 -0.04 3.26 3.34 1ukfA1 HIS 120 HB3 -0.04 0.27 0.16 -0.04 3.20 3.55 1ukfA1 HIS 120 HD2 -0.05 0.09 -0.14 -0.04 6.97 6.83 1ukfA1 HIS 120 HE1 -0.02 0.01 -0.10 -0.04 7.75 7.60 1ukfA1 LEU 121 H -0.00 0.40 -0.28 -0.55 8.37 7.95 1ukfA1 LEU 121 HA -0.20 -0.07 0.37 -0.75 4.35 3.69 1ukfA1 LEU 121 HB2 -0.04 0.06 0.00 -0.04 1.64 1.62 1ukfA1 LEU 121 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 1ukfA1 LEU 121 HG 0.06 0.08 -0.06 -0.04 1.64 1.68 1ukfA1 LEU 121 HD13 -0.30 -0.02 -0.14 -0.04 0.93 0.43 1ukfA1 LEU 121 HD23 -0.00 -0.04 -0.13 -0.04 0.89 0.68 1ukfA1 ASP 122 H -0.08 0.28 -0.42 -0.55 8.40 7.63 1ukfA1 ASP 122 HA -0.34 0.03 0.39 -0.75 4.63 3.96 1ukfA1 ASP 122 HB2 -0.05 0.21 0.14 -0.04 2.71 2.97 1ukfA1 ASP 122 HB3 -0.04 -0.09 -0.01 -0.04 2.70 2.51 1ukfA1 TYR 123 H -0.40 0.12 0.16 -0.55 8.29 7.62 1ukfA1 TYR 123 HA 0.01 0.12 0.34 -0.75 4.56 4.27 1ukfA1 TYR 123 HB2 0.00 -0.01 0.10 -0.04 3.06 3.11 1ukfA1 TYR 123 HB3 0.01 0.03 0.08 -0.04 2.98 3.06 1ukfA1 TYR 123 HD2 0.02 0.02 0.07 -0.04 7.15 7.21 1ukfA1 TYR 123 HE2 0.05 -0.01 0.02 -0.04 6.85 6.87 1ukfA1 ASN 124 H 0.06 0.05 -0.26 -0.55 8.53 7.84 1ukfA1 ASN 124 HA 0.05 0.19 0.77 -0.75 4.76 5.02 1ukfA1 ASN 124 HB2 0.03 0.01 0.14 -0.04 2.88 3.03 1ukfA1 ASN 124 HB3 0.06 -0.04 0.02 -0.04 2.79 2.79 1ukfA1 ASN 124 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 1ukfA1 ASN 124 HD22 0.02 0.00 0.00 -0.04 7.74 7.73 1ukfA1 GLY 125 H -0.03 0.53 -0.37 -0.55 8.43 8.02 1ukfA1 GLY 125 HA2 -0.01 0.09 0.82 -0.51 4.01 4.40 1ukfA1 GLY 125 HA3 -0.07 0.23 0.31 -0.51 4.01 3.97 1ukfA1 GLU 126 H -0.02 0.16 0.21 -0.55 8.60 8.40 1ukfA1 GLU 126 HA -0.03 0.06 0.42 -0.75 4.29 3.99 1ukfA1 GLU 126 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 1ukfA1 GLU 126 HB3 0.09 0.01 0.15 -0.04 1.99 2.19 1ukfA1 GLU 126 HG2 0.09 0.03 -0.01 -0.04 2.34 2.41 1ukfA1 GLU 126 HG3 0.06 -0.03 -0.21 -0.04 2.34 2.12 1ukfA1 GLY 127 H -0.66 0.41 -0.10 -0.55 8.43 7.54 1ukfA1 GLY 127 HA2 -0.38 -0.02 0.33 -0.51 4.01 3.42 1ukfA1 GLY 127 HA3 -0.91 0.09 0.01 -0.51 4.01 2.68 1ukfA1 GLN 128 H -0.16 0.48 -0.31 -0.55 8.47 7.92 1ukfA1 GLN 128 HA -0.05 0.04 0.46 -0.75 4.36 4.05 1ukfA1 GLN 128 HB2 -0.09 0.27 -0.18 -0.04 2.15 2.11 1ukfA1 GLN 128 HB3 -0.02 0.16 0.07 -0.04 2.02 2.19 1ukfA1 GLN 128 HG2 0.12 0.04 0.01 -0.04 2.40 2.53 1ukfA1 GLN 128 HG3 0.06 -0.09 -0.19 -0.04 2.39 2.13 1ukfA1 GLN 128 HE21 -0.16 0.17 0.13 -0.04 6.97 7.07 1ukfA1 GLN 128 HE22 -0.17 0.43 -0.00 -0.04 7.69 7.91 1ukfA1 SER 129 H -0.04 0.33 -0.14 -0.55 8.46 8.07 1ukfA1 SER 129 HA 0.02 0.04 0.46 -0.75 4.49 4.27 1ukfA1 SER 129 HB2 -0.00 0.12 0.16 -0.04 3.95 4.18 1ukfA1 SER 129 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.86 1ukfA1 ARG 130 H -0.03 0.62 -0.02 -0.55 8.46 8.48 1ukfA1 ARG 130 HA 0.03 0.03 0.43 -0.75 4.34 4.08 1ukfA1 ARG 130 HB2 0.03 0.07 0.07 -0.04 1.90 2.02 1ukfA1 ARG 130 HB3 0.03 0.04 0.06 -0.04 1.80 1.89 1ukfA1 ARG 130 HG2 0.07 0.02 -0.04 -0.04 1.67 1.69 1ukfA1 ARG 130 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.59 1ukfA1 ARG 130 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 1ukfA1 ARG 130 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1ukfA1 GLY 131 H 0.00 0.73 -0.23 -0.55 8.43 8.38 1ukfA1 GLY 131 HA2 0.08 0.08 0.23 -0.51 4.01 3.89 1ukfA1 GLY 131 HA3 0.05 0.10 0.18 -0.51 4.01 3.82 1ukfA1 SER 132 H 0.04 0.53 -0.30 -0.55 8.46 8.19 1ukfA1 SER 132 HA 0.09 -0.05 0.45 -0.75 4.49 4.23 1ukfA1 SER 132 HB2 0.05 0.07 0.13 -0.04 3.95 4.17 1ukfA1 SER 132 HB3 0.05 0.15 0.18 -0.04 3.93 4.27 1ukfA1 GLU 133 H 0.05 0.56 -0.16 -0.55 8.60 8.51 1ukfA1 GLU 133 HA 0.06 0.01 0.43 -0.75 4.29 4.03 1ukfA1 GLU 133 HB2 0.04 0.16 0.19 -0.04 2.09 2.45 1ukfA1 GLU 133 HB3 0.04 -0.04 0.03 -0.04 1.99 1.97 1ukfA1 GLU 133 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1ukfA1 GLU 133 HG3 0.04 0.31 0.10 -0.04 2.34 2.75 1ukfA1 ARG 134 H 0.08 0.63 -0.11 -0.55 8.46 8.50 1ukfA1 ARG 134 HA 0.07 0.06 0.49 -0.75 4.34 4.20 1ukfA1 ARG 134 HB2 0.10 0.07 0.20 -0.04 1.90 2.23 1ukfA1 ARG 134 HB3 0.09 -0.06 0.07 -0.04 1.80 1.86 1ukfA1 ARG 134 HG2 0.06 -0.01 -0.00 -0.04 1.67 1.68 1ukfA1 ARG 134 HG3 0.07 0.24 0.04 -0.04 1.67 1.97 1ukfA1 ARG 134 HD2 0.10 0.06 -0.02 -0.04 3.22 3.32 1ukfA1 ARG 134 HD3 0.10 0.00 -0.09 -0.04 3.22 3.18 1ukfA1 HIS 135 H 0.18 0.62 -0.18 -0.55 8.41 8.47 1ukfA1 HIS 135 HA 0.08 -0.09 0.45 -0.75 4.63 4.31 1ukfA1 HIS 135 HB2 0.03 0.11 0.23 -0.04 3.26 3.59 1ukfA1 HIS 135 HB3 0.06 0.21 0.13 -0.04 3.20 3.55 1ukfA1 HIS 135 HD2 0.08 0.12 0.03 -0.04 6.97 7.15 1ukfA1 HIS 135 HE1 -0.28 -0.13 0.01 -0.04 7.75 7.30 1ukfA1 GLN 136 H 0.11 0.47 -0.34 -0.55 8.47 8.17 1ukfA1 GLN 136 HA 0.06 -0.00 0.52 -0.75 4.36 4.18 1ukfA1 GLN 136 HB2 0.05 0.24 0.18 -0.04 2.15 2.59 1ukfA1 GLN 136 HB3 0.04 -0.06 0.06 -0.04 2.02 2.01 1ukfA1 GLN 136 HG2 0.09 -0.07 0.04 -0.04 2.40 2.41 1ukfA1 GLN 136 HG3 0.09 0.30 0.07 -0.04 2.39 2.81 1ukfA1 GLN 136 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 1ukfA1 GLN 136 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.69 1ukfA1 VAL 137 H 0.05 0.40 -0.22 -0.55 8.24 7.93 1ukfA1 VAL 137 HA 0.01 0.03 0.45 -0.75 4.13 3.86 1ukfA1 VAL 137 HB 0.05 0.20 0.20 -0.04 2.12 2.52 1ukfA1 VAL 137 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1ukfA1 VAL 137 HG23 0.03 0.05 0.06 -0.04 0.95 1.05 1ukfA1 TYR 138 H 0.08 0.44 -0.16 -0.55 8.29 8.10 1ukfA1 TYR 138 HA -0.09 0.08 0.42 -0.75 4.56 4.22 1ukfA1 TYR 138 HB2 -0.14 -0.00 0.06 -0.04 3.06 2.94 1ukfA1 TYR 138 HB3 -0.39 0.19 0.21 -0.04 2.98 2.94 1ukfA1 TYR 138 HD2 -0.27 0.11 -0.20 -0.04 7.15 6.76 1ukfA1 TYR 138 HE2 0.01 0.02 -0.10 -0.04 6.85 6.75 1ukfA1 ASN 139 H -0.02 0.68 -0.05 -0.55 8.53 8.59 1ukfA1 ASN 139 HA -0.15 -0.03 0.43 -0.75 4.76 4.26 1ukfA1 ASN 139 HB2 0.01 0.09 0.20 -0.04 2.88 3.15 1ukfA1 ASN 139 HB3 0.01 -0.03 0.02 -0.04 2.79 2.74 1ukfA1 ASN 139 HD21 0.28 -0.00 0.01 -0.04 7.03 7.28 1ukfA1 ASN 139 HD22 0.12 -0.00 -0.00 -0.04 7.74 7.82 1ukfA1 ASP 140 H -0.04 0.72 -0.15 -0.55 8.40 8.37 1ukfA1 ASP 140 HA -0.05 -0.00 0.45 -0.75 4.63 4.28 1ukfA1 ASP 140 HB2 -0.03 0.12 0.19 -0.04 2.71 2.95 1ukfA1 ASP 140 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.59 1ukfA1 ALA 141 H -0.11 0.59 -0.15 -0.55 8.40 8.18 1ukfA1 ALA 141 HA -0.09 0.02 0.45 -0.75 4.34 3.97 1ukfA1 ALA 141 HB3 -0.12 0.03 0.11 -0.04 1.41 1.38 1ukfA1 LEU 142 H -0.30 0.56 -0.13 -0.55 8.37 7.94 1ukfA1 LEU 142 HA -0.31 0.02 0.47 -0.75 4.35 3.78 1ukfA1 LEU 142 HB2 -0.62 -0.00 0.10 -0.04 1.64 1.08 1ukfA1 LEU 142 HB3 -0.29 0.11 0.18 -0.04 1.64 1.60 1ukfA1 LEU 142 HG -0.24 0.02 -0.21 -0.04 1.64 1.17 1ukfA1 LEU 142 HD13 -0.67 -0.03 -0.09 -0.04 0.93 0.11 1ukfA1 LEU 142 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1ukfA1 ARG 143 H -0.13 0.73 -0.03 -0.55 8.46 8.48 1ukfA1 ARG 143 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 1ukfA1 ALA 144 H -0.09 0.52 -0.20 -0.55 8.40 8.08 1ukfA1 ALA 144 HA -0.05 0.03 0.46 -0.75 4.34 4.02 1ukfA1 ALA 144 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 1ukfA1 ALA 145 H -0.11 0.58 -0.13 -0.55 8.40 8.18 1ukfA1 ALA 145 HA -0.07 0.01 0.40 -0.75 4.34 3.92 1ukfA1 ALA 145 HB3 -0.14 -0.00 0.15 -0.04 1.41 1.38 1ukfA1 LEU 146 H -0.13 0.66 -0.11 -0.55 8.37 8.24 1ukfA1 LEU 146 HA -0.10 0.01 0.50 -0.75 4.35 4.01 1ukfA1 LEU 146 HB2 -0.09 0.11 0.14 -0.04 1.64 1.76 1ukfA1 LEU 146 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.53 1ukfA1 LEU 146 HG -0.24 0.11 0.05 -0.04 1.64 1.51 1ukfA1 LEU 146 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1ukfA1 LEU 146 HD23 -0.19 -0.02 -0.00 -0.04 0.89 0.64 1ukfA1 SER 147 H -0.06 0.48 -0.18 -0.55 8.46 8.15 1ukfA1 SER 147 HA -0.03 0.02 0.48 -0.75 4.49 4.20 1ukfA1 SER 147 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 1ukfA1 SER 147 HB3 -0.04 0.09 0.18 -0.04 3.93 4.13 1ukfA1 ASN 148 H -0.05 0.41 -0.29 -0.55 8.53 8.06 1ukfA1 ASN 148 HA -0.02 0.11 0.62 -0.75 4.76 4.71 1ukfA1 ASN 148 HB2 -0.04 0.01 0.08 -0.04 2.88 2.88 1ukfA1 ASN 148 HB3 -0.02 -0.07 0.12 -0.04 2.79 2.78 1ukfA1 ASN 148 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.88 1ukfA1 ASN 148 HD22 -0.03 -0.06 -0.06 -0.04 7.74 7.55 1ukfA1 ASP 149 H -0.04 0.32 -0.62 -0.55 8.40 7.51 1ukfA1 ASP 149 HA -0.04 0.05 0.30 -0.75 4.63 4.19 1ukfA1 ASP 149 HB2 -0.02 0.12 -0.09 -0.04 2.71 2.69 1ukfA1 ASP 149 HB3 -0.02 -0.07 0.16 -0.04 2.70 2.73 1ukfA1 ASP 150 H -0.06 0.60 -0.04 -0.55 8.40 8.35 1ukfA1 ASP 150 HA -0.03 0.04 0.37 -0.75 4.63 4.26 1ukfA1 ASP 150 HB2 -0.06 0.10 0.09 -0.04 2.71 2.81 1ukfA1 ASP 150 HB3 -0.08 -0.09 -0.08 -0.04 2.70 2.41 1ukfA1 GLU 151 H -0.02 0.11 0.16 -0.55 8.60 8.31 1ukfA1 GLU 151 HA -0.02 0.16 0.47 -0.75 4.29 4.14 1ukfA1 ALA 152 H -0.03 0.04 -0.25 -0.55 8.40 7.62 1ukfA1 ALA 152 HA -0.12 0.24 0.74 -0.75 4.34 4.45 1ukfA1 ALA 152 HB3 -0.12 0.01 0.04 -0.04 1.41 1.29 1ukfA1 PRO 153 HA -0.13 0.06 0.38 -0.51 4.44 4.23 1ukfA1 PRO 153 HB2 -0.51 0.05 -0.07 -0.04 2.28 1.71 1ukfA1 PRO 153 HB3 -0.21 0.09 -0.12 -0.04 2.02 1.74 1ukfA1 PRO 153 HG2 -0.38 -0.09 0.02 -0.04 2.03 1.54 1ukfA1 PRO 153 HG3 -0.19 0.16 -0.03 -0.04 2.03 1.92 1ukfA1 PRO 153 HD2 -0.05 0.20 -0.12 -0.04 3.68 3.66 1ukfA1 PRO 153 HD3 -0.08 0.53 -0.34 -0.04 3.65 3.72 1ukfA1 PHE 154 H -0.01 0.20 -0.18 -0.55 8.34 7.80 1ukfA1 PHE 154 HA 0.02 0.11 0.51 -0.75 4.62 4.51 1ukfA1 PHE 154 HB2 0.10 0.02 -0.01 -0.04 3.15 3.23 1ukfA1 PHE 154 HB3 0.19 0.00 -0.03 -0.04 3.06 3.18 1ukfA1 PHE 154 HD2 0.06 -0.02 -0.02 -0.04 7.28 7.26 1ukfA1 PHE 154 HE2 0.03 0.04 -0.02 -0.04 7.38 7.39 1ukfA1 PHE 154 HZ 0.02 0.06 -0.02 -0.04 7.32 7.34 1ukfA1 PHE 155 H 0.31 0.14 -0.25 -0.55 8.34 7.99 1ukfA1 PHE 155 HA 0.42 0.06 0.39 -0.75 4.62 4.74 1ukfA1 PHE 155 HB2 0.13 0.11 0.10 -0.04 3.15 3.45 1ukfA1 PHE 155 HB3 0.21 0.05 -0.02 -0.04 3.06 3.25 1ukfA1 PHE 155 HD2 0.24 -0.04 -0.11 -0.04 7.28 7.33 1ukfA1 PHE 155 HE2 0.04 0.03 -0.09 -0.04 7.38 7.31 1ukfA1 PHE 155 HZ -0.05 0.01 -0.16 -0.04 7.32 7.07 1ukfA1 THR 156 H 0.14 0.40 -0.24 -0.55 8.28 8.04 1ukfA1 THR 156 HA 0.07 0.06 0.40 -0.75 4.39 4.16 1ukfA1 THR 156 HB -0.05 0.11 0.12 -0.04 4.32 4.47 1ukfA1 THR 156 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.04 1ukfA1 ALA 157 H -0.07 0.49 -0.16 -0.55 8.40 8.11 1ukfA1 ALA 157 HA -0.19 0.03 0.39 -0.75 4.34 3.82 1ukfA1 ALA 157 HB3 -0.63 0.02 0.09 -0.04 1.41 0.85 1ukfA1 SER 158 H 0.02 0.60 -0.15 -0.55 8.46 8.39 1ukfA1 SER 158 HA 0.04 -0.02 0.40 -0.75 4.49 4.15 1ukfA1 SER 158 HB2 -0.78 0.10 0.09 -0.04 3.95 3.32 1ukfA1 SER 158 HB3 -1.18 -0.03 -0.05 -0.04 3.93 2.63 1ukfA1 THR 159 H -0.06 0.50 -0.30 -0.55 8.28 7.87 1ukfA1 THR 159 HA -0.04 0.01 0.40 -0.75 4.39 4.01 1ukfA1 THR 159 HB 0.03 0.13 0.15 -0.04 4.32 4.58 1ukfA1 THR 159 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 1ukfA1 ALA 160 H -0.02 0.47 -0.22 -0.55 8.40 8.09 1ukfA1 ALA 160 HA 0.01 0.02 0.39 -0.75 4.34 4.00 1ukfA1 ALA 160 HB3 -0.03 0.04 0.11 -0.04 1.41 1.48 1ukfA1 VAL 161 H 0.04 0.46 -0.17 -0.55 8.24 8.02 1ukfA1 VAL 161 HA 0.06 0.05 0.39 -0.75 4.13 3.87 1ukfA1 VAL 161 HB 0.15 -0.04 0.04 -0.04 2.12 2.23 1ukfA1 VAL 161 HG13 0.03 0.03 -0.02 -0.04 0.97 0.97 1ukfA1 VAL 161 HG23 0.08 -0.01 -0.09 -0.04 0.95 0.89 1ukfA1 ILE 162 H 0.02 0.43 -0.24 -0.55 8.25 7.91 1ukfA1 ILE 162 HA 0.19 0.07 0.48 -0.75 4.18 4.16 1ukfA1 ILE 162 HB 0.07 -0.05 -0.07 -0.04 1.89 1.80 1ukfA1 ILE 162 HG12 -0.01 -0.06 -0.08 -0.04 1.49 1.29 1ukfA1 ILE 162 HG13 0.02 0.23 0.14 -0.04 1.21 1.56 1ukfA1 ILE 162 HG23 -0.05 0.03 -0.03 -0.04 0.93 0.84 1ukfA1 ILE 162 HD13 0.09 0.01 -0.47 -0.04 0.88 0.47 1ukfA1 GLU 163 H 0.06 0.50 -0.17 -0.55 8.60 8.45 1ukfA1 GLU 163 HA 0.08 0.44 0.53 -0.75 4.29 4.59 1ukfA1 GLU 163 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1ukfA1 GLU 163 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 1ukfA1 GLU 163 HG2 0.05 0.04 0.08 -0.04 2.34 2.47 1ukfA1 GLU 163 HG3 0.04 0.29 0.09 -0.04 2.34 2.72 1ukfA1 ASP 164 H 0.05 0.46 -0.22 -0.55 8.40 8.14 1ukfA1 ASP 164 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1ukfA1 ASP 164 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 1ukfA1 ASP 164 HB3 0.04 0.12 0.13 -0.04 2.70 2.95 1ukfA1 ALA 165 H 0.09 0.24 -0.57 -0.55 8.40 7.61 1ukfA1 ALA 165 HA -0.02 0.07 0.56 -0.75 4.34 4.20 1ukfA1 ALA 165 HB3 0.18 0.00 0.08 -0.04 1.41 1.63 1ukfA1 GLY 166 H -0.04 0.47 -0.51 -0.55 8.43 7.81 1ukfA1 GLY 166 HA2 -0.11 0.01 0.30 -0.51 4.01 3.71 1ukfA1 GLY 166 HA3 -0.25 0.07 0.69 -0.51 4.01 4.01 1ukfA1 PHE 167 H 0.04 0.40 -0.01 -0.55 8.34 8.21 1ukfA1 PHE 167 HA -0.01 0.16 0.78 -0.75 4.62 4.80 1ukfA1 PHE 167 HB2 0.00 0.01 -0.19 -0.04 3.15 2.93 1ukfA1 PHE 167 HB3 -0.00 -0.10 -0.03 -0.04 3.06 2.89 1ukfA1 PHE 167 HD2 -0.00 0.01 -0.29 -0.04 7.28 6.95 1ukfA1 PHE 167 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.20 1ukfA1 PHE 167 HZ -0.03 0.06 -0.39 -0.04 7.32 6.92 1ukfA1 SER 168 H 0.18 0.49 0.36 -0.55 8.46 8.94 1ukfA1 SER 168 HA 0.07 0.10 0.76 -0.75 4.49 4.67 1ukfA1 SER 168 HB2 0.04 0.01 0.05 -0.04 3.95 4.00 1ukfA1 SER 168 HB3 0.04 0.03 -0.09 -0.04 3.93 3.87 1ukfA1 LEU 169 H 0.05 0.11 0.13 -0.55 8.37 8.10 1ukfA1 LEU 169 HA 0.03 0.20 0.67 -0.75 4.35 4.49 1ukfA1 LEU 169 HB2 0.04 -0.05 0.15 -0.04 1.64 1.74 1ukfA1 LEU 169 HB3 0.03 0.11 -0.01 -0.04 1.64 1.73 1ukfA1 LEU 169 HG 0.07 -0.04 0.02 -0.04 1.64 1.65 1ukfA1 LEU 169 HD13 0.09 0.01 0.03 -0.04 0.93 1.02 1ukfA1 LEU 169 HD23 0.13 0.05 -0.01 -0.04 0.89 1.02 1ukfA1 ARG 170 H -0.02 0.70 0.37 -0.55 8.46 8.96 1ukfA1 ARG 170 HA 0.00 0.13 0.66 -0.75 4.34 4.37 1ukfA1 ARG 170 HB2 -0.05 -0.01 -0.03 -0.04 1.90 1.77 1ukfA1 ARG 170 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.71 1ukfA1 ARG 170 HG2 -0.01 0.03 -0.17 -0.04 1.67 1.48 1ukfA1 ARG 170 HG3 -0.03 0.02 -0.17 -0.04 1.67 1.44 1ukfA1 ARG 170 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 1ukfA1 ARG 170 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1ukfA1 ARG 171 H -0.02 0.19 0.12 -0.55 8.46 8.20 1ukfA1 ARG 171 HA -0.00 0.16 0.70 -0.75 4.34 4.44 1ukfA1 ARG 171 HB2 -0.02 -0.06 -0.04 -0.04 1.90 1.74 1ukfA1 ARG 171 HB3 -0.02 0.02 0.09 -0.04 1.80 1.85 1ukfA1 ARG 171 HG2 -0.01 0.01 -0.54 -0.04 1.67 1.09 1ukfA1 ARG 171 HG3 -0.00 -0.01 -0.08 -0.04 1.67 1.53 1ukfA1 ARG 171 HD2 -0.00 -0.06 0.06 -0.04 3.22 3.18 1ukfA1 ARG 171 HD3 -0.00 0.12 0.14 -0.04 3.22 3.44 1ukfA1 GLU 172 H -0.01 0.10 0.11 -0.55 8.60 8.26 1ukfA1 GLU 172 HA -0.01 0.08 0.47 -0.75 4.29 4.07 1ukfA1 GLU 172 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1ukfA1 GLU 172 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 1ukfA1 GLU 172 HG2 0.04 -0.05 0.00 -0.04 2.34 2.29 1ukfA1 GLU 172 HG3 0.01 0.23 -0.13 -0.04 2.34 2.40 1ukfA1 PRO 173 HA -0.46 0.27 0.62 -0.51 4.44 4.37 1ukfA1 PRO 173 HB2 -1.28 -0.07 0.05 -0.04 2.28 0.95 1ukfA1 PRO 173 HB3 -1.60 0.02 0.03 -0.04 2.02 0.43 1ukfA1 PRO 173 HG2 -0.32 -0.04 0.08 -0.04 2.03 1.71 1ukfA1 PRO 173 HG3 -0.16 0.06 0.13 -0.04 2.03 2.02 1ukfA1 PRO 173 HD2 -0.05 0.04 0.21 -0.04 3.68 3.83 1ukfA1 PRO 173 HD3 -0.04 0.16 0.27 -0.04 3.65 4.00 1ukfA1 LYS 174 H -0.30 0.34 0.37 -0.55 8.42 8.27 1ukfA1 LYS 174 HA -0.08 0.17 0.89 -0.75 4.32 4.54 1ukfA1 LYS 174 HB2 -0.07 0.10 0.05 -0.04 1.87 1.90 1ukfA1 LYS 174 HB3 -0.11 -0.07 0.13 -0.04 1.79 1.70 1ukfA1 LYS 174 HG2 -0.06 -0.03 -0.35 -0.04 1.46 0.99 1ukfA1 LYS 174 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 1ukfA1 LYS 174 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 1ukfA1 LYS 174 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 1ukfA1 LYS 174 HE2 -0.01 -0.03 -0.14 -0.04 2.99 2.76 1ukfA1 LYS 174 HE3 0.01 0.00 -0.05 -0.04 2.99 2.90 1ukfA1 THR 175 H -0.03 0.22 0.15 -0.55 8.28 8.08 1ukfA1 THR 175 HA -0.12 0.27 1.04 -0.75 4.39 4.83 1ukfA1 THR 175 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 1ukfA1 THR 175 HG23 -0.36 -0.02 -0.26 -0.04 1.22 0.54 1ukfA1 VAL 176 H -0.13 0.71 0.27 -0.55 8.24 8.54 1ukfA1 VAL 176 HA -0.02 0.15 0.92 -0.75 4.13 4.42 1ukfA1 VAL 176 HB -0.06 -0.05 0.14 -0.04 2.12 2.10 1ukfA1 VAL 176 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 1ukfA1 VAL 176 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 1ukfA1 HIS 177 H 0.15 0.17 0.15 -0.55 8.41 8.33 1ukfA1 HIS 177 HA 0.00 0.18 0.81 -0.75 4.63 4.87 1ukfA1 HIS 177 HB2 0.00 -0.01 0.13 -0.04 3.26 3.34 1ukfA1 HIS 177 HB3 0.00 0.02 0.13 -0.04 3.20 3.31 1ukfA1 HIS 177 HD2 0.01 0.03 -0.03 -0.04 6.97 6.94 1ukfA1 HIS 177 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1ukfA1 ALA 178 H 0.09 0.66 0.27 -0.55 8.40 8.87 1ukfA1 ALA 178 HA 0.04 0.05 0.34 -0.75 4.34 4.01 1ukfA1 ALA 178 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1ukfA1 SER 179 H 0.09 0.00 -0.78 -0.55 8.46 7.22 1ukfA1 SER 179 HA 0.02 -0.03 0.37 -0.75 4.49 4.10 1ukfA1 SER 179 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 1ukfA1 SER 179 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1ukfA1 GLY 180 H 0.01 0.11 0.30 -0.55 8.43 8.30 1ukfA1 GLY 180 HA2 0.01 -0.04 0.35 -0.51 4.01 3.81 1ukfA1 GLY 180 HA3 0.01 0.15 0.89 -0.51 4.01 4.55 1ukfA1 GLY 181 H 0.01 0.06 0.16 -0.55 8.43 8.11 1ukfA1 GLY 181 HA2 0.01 0.16 0.46 -0.51 4.01 4.12 1ukfA1 GLY 181 HA3 0.01 -0.03 0.40 -0.51 4.01 3.87 1ukfA1 SER 182 H 0.01 0.19 0.18 -0.55 8.46 8.29 1ukfA1 SER 182 HA 0.01 0.19 0.48 -0.75 4.49 4.41 1ukfA1 SER 182 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 1ukfA1 SER 182 HB3 0.02 0.08 0.09 -0.04 3.93 4.08 1ukfA1 ALA 183 H 0.01 0.05 -0.20 -0.55 8.40 7.71 1ukfA1 ALA 183 HA -0.00 0.14 0.43 -0.75 4.34 4.15 1ukfA1 ALA 183 HB3 0.00 0.03 0.02 -0.04 1.41 1.41 1ukfA1 GLN 184 H -0.00 0.08 -0.32 -0.55 8.47 7.68 1ukfA1 GLN 184 HA -0.01 0.07 0.36 -0.75 4.36 4.03 1ukfA1 GLN 184 HB2 -0.00 -0.09 0.07 -0.04 2.15 2.08 1ukfA1 GLN 184 HB3 0.00 0.21 -0.01 -0.04 2.02 2.19 1ukfA1 GLN 184 HG2 -0.00 0.02 -0.23 -0.04 2.40 2.15 1ukfA1 GLN 184 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1ukfA1 GLN 184 HE21 0.01 0.01 0.04 -0.04 6.97 6.98 1ukfA1 GLN 184 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 1ukfA1 LEU 185 H 0.00 0.34 -0.28 -0.55 8.37 7.88 1ukfA1 LEU 185 HA -0.00 0.09 0.30 -0.75 4.35 3.98 1ukfA1 LEU 185 HB2 0.01 0.13 -0.06 -0.04 1.64 1.68 1ukfA1 LEU 185 HB3 0.00 -0.01 0.04 -0.04 1.64 1.64 1ukfA1 LEU 185 HG -0.01 -0.04 -0.34 -0.04 1.64 1.20 1ukfA1 LEU 185 HD13 -0.01 0.01 -0.22 -0.04 0.93 0.67 1ukfA1 LEU 185 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1ukfA1 GLY 186 H -0.01 0.56 -0.26 -0.55 8.43 8.18 1ukfA1 GLY 186 HA2 -0.04 -0.03 0.25 -0.51 4.01 3.68 1ukfA1 GLY 186 HA3 -0.04 0.11 0.27 -0.51 4.01 3.84 1ukfA1 GLN 187 H -0.03 0.51 -0.34 -0.55 8.47 8.07 1ukfA1 GLN 187 HA -0.04 -0.01 0.43 -0.75 4.36 3.98 1ukfA1 GLN 187 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 1ukfA1 GLN 187 HB3 -0.02 0.10 0.16 -0.04 2.02 2.22 1ukfA1 GLN 187 HG2 -0.04 -0.03 -0.04 -0.04 2.40 2.25 1ukfA1 GLN 187 HG3 -0.04 0.02 -0.27 -0.04 2.39 2.06 1ukfA1 GLN 187 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1ukfA1 GLN 187 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.57 1ukfA1 THR 188 H -0.02 0.63 -0.07 -0.55 8.28 8.27 1ukfA1 THR 188 HA 0.01 0.03 0.38 -0.75 4.39 4.05 1ukfA1 THR 188 HB -0.01 0.07 0.11 -0.04 4.32 4.44 1ukfA1 THR 188 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.06 1ukfA1 VAL 189 H -0.04 0.61 -0.15 -0.55 8.24 8.11 1ukfA1 VAL 189 HA -0.08 0.03 0.34 -0.75 4.13 3.67 1ukfA1 VAL 189 HB -0.07 0.06 0.01 -0.04 2.12 2.08 1ukfA1 VAL 189 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.60 1ukfA1 VAL 189 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.82 1ukfA1 ALA 190 H -0.08 0.59 -0.27 -0.55 8.40 8.08 1ukfA1 ALA 190 HA -0.26 -0.06 0.29 -0.75 4.34 3.56 1ukfA1 ALA 190 HB3 -0.15 0.03 -0.04 -0.04 1.41 1.21 1ukfA1 HIS 191 H 0.03 0.54 -0.28 -0.55 8.41 8.16 1ukfA1 HIS 191 HA -0.07 0.02 0.33 -0.75 4.63 4.15 1ukfA1 HIS 191 HB2 -0.05 -0.02 0.08 -0.04 3.26 3.24 1ukfA1 HIS 191 HB3 -0.05 0.16 0.10 -0.04 3.20 3.36 1ukfA1 HIS 191 HD2 -0.03 -0.00 -0.12 -0.04 6.97 6.78 1ukfA1 HIS 191 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 1ukfA1 ASP 192 H -0.07 0.28 -0.48 -0.55 8.40 7.58 1ukfA1 ASP 192 HA -0.18 0.09 0.53 -0.75 4.63 4.31 1ukfA1 ASP 192 HB2 -0.15 0.07 0.07 -0.04 2.71 2.66 1ukfA1 ASP 192 HB3 -0.10 -0.08 -0.04 -0.04 2.70 2.44 1ukfA1 VAL 193 H -0.19 0.47 -0.04 -0.55 8.24 7.93 1ukfA1 VAL 193 HA -0.06 0.20 0.78 -0.75 4.13 4.29 1ukfA1 VAL 193 HB 0.03 -0.04 -0.12 -0.04 2.12 1.94 1ukfA1 VAL 193 HG13 -0.70 0.01 -0.18 -0.04 0.97 0.05 1ukfA1 VAL 193 HG23 -0.16 0.04 -0.24 -0.04 0.95 0.55 1ukfA1 ALA 194 H -0.22 0.72 -0.04 -0.55 8.40 8.32 1ukfA1 ALA 194 HA -0.11 0.09 0.61 -0.75 4.34 4.17 1ukfA1 ALA 194 HB3 -0.45 -0.02 0.12 -0.04 1.41 1.02 1ukfA1 GLN 195 H 0.05 0.47 -0.42 -0.55 8.47 8.02 1ukfA1 GLN 195 HA -0.01 0.07 0.77 -0.75 4.36 4.44 1ukfA1 GLN 195 HB2 0.01 0.02 -0.04 -0.04 2.15 2.09 1ukfA1 GLN 195 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.93 1ukfA1 GLN 195 HG2 -0.11 -0.05 -0.59 -0.04 2.40 1.62 1ukfA1 GLN 195 HG3 -0.12 0.02 -0.09 -0.04 2.39 2.16 1ukfA1 GLN 195 HE21 -0.08 -0.15 -0.00 -0.04 6.97 6.69 1ukfA1 GLN 195 HE22 -0.38 0.60 0.06 -0.04 7.69 7.93 1ukfA1 SER 196 H 0.03 0.09 0.08 -0.55 8.46 8.11 1ukfA1 SER 196 HA 0.06 0.04 0.31 -0.75 4.49 4.14 1ukfA1 SER 196 HB2 0.03 0.05 0.14 -0.04 3.95 4.13 1ukfA1 SER 196 HB3 0.03 0.01 0.12 -0.04 3.93 4.04 1ukfA1 GLY 197 H 0.06 0.49 0.37 -0.55 8.43 8.80 1ukfA1 GLY 197 HA2 0.03 -0.05 0.49 -0.51 4.01 3.97 1ukfA1 GLY 197 HA3 0.03 0.06 0.62 -0.51 4.01 4.20 1ukfA1 ARG 198 H 0.07 0.48 -0.17 -0.55 8.46 8.29 1ukfA1 ARG 198 HA 0.00 0.10 0.74 -0.75 4.34 4.43 1ukfA1 ARG 198 HB2 0.14 0.09 0.16 -0.04 1.90 2.24 1ukfA1 ARG 198 HB3 0.12 -0.02 0.05 -0.04 1.80 1.91 1ukfA1 ARG 198 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.58 1ukfA1 ARG 198 HG3 0.04 0.06 -0.11 -0.04 1.67 1.63 1ukfA1 ARG 198 HD2 0.08 0.05 -0.02 -0.04 3.22 3.29 1ukfA1 ARG 198 HD3 0.14 -0.03 0.03 -0.04 3.22 3.33 1ukfA1 LYS 199 H -0.11 0.33 0.40 -0.55 8.42 8.48 1ukfA1 LYS 199 HA 0.09 0.22 1.10 -0.75 4.32 4.98 1ukfA1 LYS 199 HB2 -0.12 0.14 0.18 -0.04 1.87 2.03 1ukfA1 LYS 199 HB3 -0.14 -0.03 0.07 -0.04 1.79 1.65 1ukfA1 LYS 199 HG2 0.02 -0.03 0.09 -0.04 1.46 1.50 1ukfA1 LYS 199 HG3 0.01 0.06 -0.17 -0.04 1.46 1.32 1ukfA1 LYS 199 HD2 0.08 -0.05 -0.04 -0.04 1.69 1.64 1ukfA1 LYS 199 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1ukfA1 LYS 199 HE2 0.05 0.07 -0.01 -0.04 2.99 3.06 1ukfA1 LYS 199 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1ukfA1 HIS 200 H 0.17 0.65 0.42 -0.55 8.41 9.09 1ukfA1 HIS 200 HA -0.00 0.31 1.09 -0.75 4.63 5.27 1ukfA1 HIS 200 HB2 0.07 -0.07 -0.08 -0.04 3.26 3.14 1ukfA1 HIS 200 HB3 0.04 -0.01 -0.17 -0.04 3.20 3.01 1ukfA1 HIS 200 HD2 0.07 0.04 -0.38 -0.04 6.97 6.65 1ukfA1 HIS 200 HE1 -0.04 -0.02 -0.14 -0.04 7.75 7.51 1ukfA1 LEU 201 H 0.15 0.57 0.38 -0.55 8.37 8.92 1ukfA1 LEU 201 HA 0.06 0.17 0.92 -0.75 4.35 4.75 1ukfA1 LEU 201 HB2 -0.03 0.02 0.06 -0.04 1.64 1.66 1ukfA1 LEU 201 HB3 0.05 -0.03 0.16 -0.04 1.64 1.78 1ukfA1 LEU 201 HG -0.02 -0.01 -0.16 -0.04 1.64 1.41 1ukfA1 LEU 201 HD13 -0.02 0.04 0.02 -0.04 0.93 0.92 1ukfA1 LEU 201 HD23 -0.23 -0.03 -0.03 -0.04 0.89 0.56 1ukfA1 LEU 202 H 0.03 0.81 0.34 -0.55 8.37 9.00 1ukfA1 LEU 202 HA 0.12 0.32 1.11 -0.75 4.35 5.15 1ukfA1 LEU 202 HB2 -0.03 -0.09 -0.08 -0.04 1.64 1.40 1ukfA1 LEU 202 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 1ukfA1 LEU 202 HG 0.05 -0.02 -0.43 -0.04 1.64 1.20 1ukfA1 LEU 202 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1ukfA1 LEU 202 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 1ukfA1 SER 203 H 0.06 0.60 0.30 -0.55 8.46 8.88 1ukfA1 SER 203 HA -0.09 0.22 1.02 -0.75 4.49 4.88 1ukfA1 SER 203 HB2 0.02 -0.01 -0.10 -0.04 3.95 3.82 1ukfA1 SER 203 HB3 0.15 0.01 -0.12 -0.04 3.93 3.93 1ukfA1 LEU 204 H -0.25 0.77 0.33 -0.55 8.37 8.67 1ukfA1 LEU 204 HA -0.17 0.18 0.91 -0.75 4.35 4.52 1ukfA1 LEU 204 HB2 -0.61 -0.04 0.17 -0.04 1.64 1.11 1ukfA1 LEU 204 HB3 -0.31 0.01 -0.02 -0.04 1.64 1.27 1ukfA1 LEU 204 HG -0.18 0.07 -0.07 -0.04 1.64 1.42 1ukfA1 LEU 204 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.64 1ukfA1 LEU 204 HD23 -0.06 0.01 -0.16 -0.04 0.89 0.63 1ukfA1 ARG 205 H -0.14 0.64 0.22 -0.55 8.46 8.63 1ukfA1 ARG 205 HA -0.23 0.20 0.78 -0.75 4.34 4.34 1ukfA1 PHE 206 H -0.29 0.67 0.14 -0.55 8.34 8.30 1ukfA1 PHE 206 HA 0.02 0.20 0.38 -0.75 4.62 4.46 1ukfA1 PHE 206 HB2 0.06 0.07 0.07 -0.04 3.15 3.31 1ukfA1 PHE 206 HB3 0.11 -0.10 -0.08 -0.04 3.06 2.95 1ukfA1 PHE 206 HD2 0.05 -0.01 -0.29 -0.04 7.28 6.99 1ukfA1 PHE 206 HE2 -0.36 -0.02 -0.13 -0.04 7.38 6.83 1ukfA1 PHE 206 HZ -1.20 -0.05 -0.09 -0.04 7.32 5.94 1ukfA1 ALA 207 H 0.15 1.03 0.38 -0.55 8.40 9.41 1ukfA1 ALA 207 HA 0.05 0.02 0.37 -0.75 4.34 4.02 1ukfA1 ALA 207 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1ukfA1 ASN 208 H 0.09 0.01 -0.66 -0.55 8.53 7.44 1ukfA1 ASN 208 HA 0.02 0.13 0.59 -0.75 4.76 4.75 1ukfA1 VAL 209 H 0.04 0.36 -0.66 -0.55 8.24 7.42 1ukfA1 VAL 209 HA -0.01 -0.01 0.20 -0.75 4.13 3.56 1ukfA1 VAL 209 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 1ukfA1 VAL 209 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.91 1ukfA1 VAL 209 HG23 0.03 0.00 -0.28 -0.04 0.95 0.66 1ukfA1 GLN 210 H 0.12 0.06 -0.96 -0.55 8.47 7.14 1ukfA1 GLN 210 HA 0.04 0.08 0.70 -0.75 4.36 4.42 1ukfA1 GLN 210 HB2 0.16 0.08 0.09 -0.04 2.15 2.44 1ukfA1 GLN 210 HB3 0.35 -0.10 0.04 -0.04 2.02 2.26 1ukfA1 GLN 210 HG2 0.19 0.10 -0.20 -0.04 2.40 2.45 1ukfA1 GLN 210 HG3 0.13 -0.03 0.11 -0.04 2.39 2.55 1ukfA1 GLN 210 HE21 0.17 -0.02 -0.00 -0.04 6.97 7.08 1ukfA1 GLN 210 HE22 0.15 0.04 0.02 -0.04 7.69 7.86 1ukfA1 GLY 211 H -0.04 0.14 0.22 -0.55 8.43 8.20 1ukfA1 GLY 211 HA2 -0.33 0.37 1.05 -0.51 4.01 4.58 1ukfA1 GLY 211 HA3 -0.18 -0.04 0.30 -0.51 4.01 3.58 1ukfA1 HIS 212 H -0.31 0.33 0.25 -0.55 8.41 8.13 1ukfA1 HIS 212 HA -0.17 0.02 0.65 -0.75 4.63 4.38 1ukfA1 HIS 212 HB2 -0.27 0.13 -0.13 -0.04 3.26 2.96 1ukfA1 HIS 212 HB3 -0.66 -0.02 0.05 -0.04 3.20 2.53 1ukfA1 HIS 212 HD2 -0.26 -0.01 -0.14 -0.04 6.97 6.51 1ukfA1 HIS 212 HE1 -0.07 -0.11 0.04 -0.04 7.75 7.56 1ukfA1 ALA 213 H -0.39 0.04 0.14 -0.55 8.40 7.64 1ukfA1 ALA 213 HA -0.26 0.37 1.04 -0.75 4.34 4.74 1ukfA1 ALA 213 HB3 -0.20 -0.03 -0.05 -0.04 1.41 1.10 1ukfA1 ILE 214 H -0.18 0.71 0.47 -0.55 8.25 8.70 1ukfA1 ILE 214 HA -0.32 0.13 0.88 -0.75 4.18 4.12 1ukfA1 ILE 214 HB -0.22 0.18 0.23 -0.04 1.89 2.04 1ukfA1 ILE 214 HG12 -0.14 0.00 -0.07 -0.04 1.49 1.24 1ukfA1 ILE 214 HG13 -0.09 0.01 -0.28 -0.04 1.21 0.81 1ukfA1 ILE 214 HG23 -0.23 -0.05 -0.16 -0.04 0.93 0.44 1ukfA1 ILE 214 HD13 -0.06 -0.01 -0.16 -0.04 0.88 0.61 1ukfA1 ALA 215 H -0.21 0.64 0.45 -0.55 8.40 8.73 1ukfA1 ALA 215 HA 0.05 0.19 0.99 -0.75 4.34 4.82 1ukfA1 ALA 215 HB3 0.23 -0.01 0.06 -0.04 1.41 1.65 1ukfA1 CYS 216 H 0.19 0.63 0.43 -0.55 8.50 9.20 1ukfA1 CYS 216 HA 0.02 0.14 0.79 -0.75 4.58 4.77 1ukfA1 CYS 216 HB2 -0.24 0.13 0.10 -0.04 2.97 2.92 1ukfA1 CYS 216 HB3 -0.05 -0.06 -0.07 -0.04 2.97 2.75 1ukfA1 SER 217 H 0.10 0.63 0.36 -0.55 8.46 9.00 1ukfA1 SER 217 HA 0.15 0.28 0.95 -0.75 4.49 5.12 1ukfA1 SER 217 HB2 0.07 0.02 -0.09 -0.04 3.95 3.92 1ukfA1 SER 217 HB3 0.08 -0.06 0.03 -0.04 3.93 3.94 1ukfA1 CYS 218 H 0.15 0.75 0.25 -0.55 8.50 9.10 1ukfA1 CYS 218 HA 0.21 0.18 1.03 -0.75 4.58 5.24 1ukfA1 CYS 218 HB2 0.35 0.12 0.05 -0.04 2.97 3.45 1ukfA1 CYS 218 HB3 0.15 0.09 0.14 -0.04 2.97 3.31 1ukfA1 GLU 219 H 0.09 0.76 0.18 -0.55 8.60 9.09 1ukfA1 GLU 219 HA 0.04 0.09 0.87 -0.75 4.29 4.53 1ukfA1 GLU 219 HB2 0.04 0.04 0.19 -0.04 2.09 2.32 1ukfA1 GLU 219 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1ukfA1 GLU 219 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.26 1ukfA1 GLU 219 HG3 0.01 -0.00 -0.27 -0.04 2.34 2.04 1ukfA1 GLY 220 H 0.04 0.14 0.08 -0.55 8.43 8.14 1ukfA1 GLY 220 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 1ukfA1 GLY 220 HA3 0.04 0.03 0.51 -0.51 4.01 4.07 1ukfA1 SER 221 H 0.05 0.15 0.26 -0.55 8.46 8.37 1ukfA1 SER 221 HA 0.06 0.11 0.63 -0.75 4.49 4.54 1ukfA1 SER 221 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 1ukfA1 SER 221 HB3 0.05 0.05 0.13 -0.04 3.93 4.11 1ukfA1 GLN 222 H 0.07 0.46 -0.11 -0.55 8.47 8.35 1ukfA1 GLN 222 HA 0.12 0.13 0.77 -0.75 4.36 4.63 1ukfA1 GLN 222 HB2 0.07 -0.07 0.06 -0.04 2.15 2.17 1ukfA1 GLN 222 HB3 0.07 0.14 0.22 -0.04 2.02 2.41 1ukfA1 GLN 222 HG2 0.08 0.00 -0.37 -0.04 2.40 2.08 1ukfA1 GLN 222 HG3 0.09 0.00 -0.08 -0.04 2.39 2.36 1ukfA1 GLN 222 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1ukfA1 GLN 222 HE22 0.07 -0.00 -0.06 -0.04 7.69 7.65 1ukfA1 PHE 223 H 0.24 0.72 0.32 -0.55 8.34 9.06 1ukfA1 PHE 223 HA 0.08 0.16 0.87 -0.75 4.62 4.98 1ukfA1 PHE 223 HB2 0.04 -0.04 -0.18 -0.04 3.15 2.93 1ukfA1 PHE 223 HB3 0.04 0.01 -0.05 -0.04 3.06 3.02 1ukfA1 PHE 223 HD2 0.01 -0.03 -0.20 -0.04 7.28 7.03 1ukfA1 PHE 223 HE2 -0.02 0.01 -0.28 -0.04 7.38 7.04 1ukfA1 PHE 223 HZ -0.04 -0.04 -0.23 -0.04 7.32 6.96 1ukfA1 LYS 224 H -0.22 0.77 0.38 -0.55 8.42 8.79 1ukfA1 LYS 224 HA -0.06 0.25 1.11 -0.75 4.32 4.86 1ukfA1 LYS 224 HB2 0.29 0.01 0.18 -0.04 1.87 2.31 1ukfA1 LYS 224 HB3 0.43 -0.02 0.02 -0.04 1.79 2.18 1ukfA1 LYS 224 HG2 0.11 -0.03 -0.09 -0.04 1.46 1.41 1ukfA1 LYS 224 HG3 0.07 -0.01 -0.16 -0.04 1.46 1.32 1ukfA1 LYS 224 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 1ukfA1 LYS 224 HD3 0.17 0.01 -0.04 -0.04 1.68 1.78 1ukfA1 LYS 224 HE2 0.05 -0.09 -0.05 -0.04 2.99 2.86 1ukfA1 LYS 224 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 1ukfA1 LEU 225 H -0.09 0.73 0.37 -0.55 8.37 8.84 1ukfA1 LEU 225 HA -0.36 0.25 1.09 -0.75 4.35 4.58 1ukfA1 LEU 225 HB2 -0.35 0.00 -0.22 -0.04 1.64 1.03 1ukfA1 LEU 225 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.46 1ukfA1 LEU 225 HG -0.15 0.18 -0.01 -0.04 1.64 1.62 1ukfA1 LEU 225 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 1ukfA1 LEU 225 HD23 -0.12 -0.03 -0.40 -0.04 0.89 0.30 1ukfA1 PHE 226 H -0.59 0.82 0.36 -0.55 8.34 8.37 1ukfA1 PHE 226 HA -0.42 0.27 1.10 -0.75 4.62 4.82 1ukfA1 PHE 226 HB2 -2.17 0.02 -0.10 -0.04 3.15 0.86 1ukfA1 PHE 226 HB3 -1.93 0.01 0.08 -0.04 3.06 1.18 1ukfA1 PHE 226 HD2 -0.33 0.01 -0.21 -0.04 7.28 6.71 1ukfA1 PHE 226 HE2 -0.05 -0.01 -0.34 -0.04 7.38 6.94 1ukfA1 PHE 226 HZ -0.03 -0.01 -0.16 -0.04 7.32 7.08 1ukfA1 ASP 227 H -0.31 0.72 0.29 -0.55 8.40 8.54 1ukfA1 ASP 227 HA -0.43 0.22 0.97 -0.75 4.63 4.64 1ukfA1 ASP 227 HB2 -0.06 0.08 -0.02 -0.04 2.71 2.66 1ukfA1 ASP 227 HB3 0.03 -0.05 0.20 -0.04 2.70 2.83 1ukfA1 PRO 228 HA -0.38 0.11 0.35 -0.51 4.44 4.01 1ukfA1 PRO 228 HB2 0.01 -0.02 0.04 -0.04 2.28 2.28 1ukfA1 PRO 228 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.98 1ukfA1 PRO 228 HG2 -0.19 0.10 0.17 -0.04 2.03 2.07 1ukfA1 PRO 228 HG3 -0.26 0.04 -0.02 -0.04 2.03 1.75 1ukfA1 PRO 228 HD2 -0.36 0.20 0.32 -0.04 3.68 3.80 1ukfA1 PRO 228 HD3 -0.74 0.22 0.23 -0.04 3.65 3.32 1ukfA1 ASN 229 H 0.06 0.11 -0.34 -0.55 8.53 7.81 1ukfA1 ASN 229 HA 0.04 -0.01 0.58 -0.75 4.76 4.62 1ukfA1 ASN 229 HB2 0.08 0.00 -0.01 -0.04 2.88 2.91 1ukfA1 ASN 229 HB3 0.02 0.06 0.02 -0.04 2.79 2.84 1ukfA1 ASN 229 HD21 -0.67 0.03 -0.01 -0.04 7.03 6.33 1ukfA1 ASN 229 HD22 -0.19 0.02 -0.03 -0.04 7.74 7.50 1ukfA1 LEU 230 H -0.03 0.35 -0.10 -0.55 8.37 8.04 1ukfA1 LEU 230 HA 0.01 0.18 0.95 -0.75 4.35 4.73 1ukfA1 LEU 230 HB2 0.23 0.02 0.01 -0.04 1.64 1.86 1ukfA1 LEU 230 HB3 0.20 -0.02 -0.09 -0.04 1.64 1.69 1ukfA1 LEU 230 HG -0.04 -0.15 -0.36 -0.04 1.64 1.05 1ukfA1 LEU 230 HD13 -0.37 0.00 -0.10 -0.04 0.93 0.43 1ukfA1 LEU 230 HD23 -0.16 0.04 -0.11 -0.04 0.89 0.61 1ukfA1 GLY 231 H -0.05 0.55 0.34 -0.55 8.43 8.73 1ukfA1 GLY 231 HA2 0.11 0.07 0.37 -0.51 4.01 4.05 1ukfA1 GLY 231 HA3 -0.10 0.17 1.15 -0.51 4.01 4.72 1ukfA1 GLU 232 H -0.13 0.59 0.32 -0.55 8.60 8.83 1ukfA1 GLU 232 HA -0.01 0.31 1.17 -0.75 4.29 5.00 1ukfA1 GLU 232 HB2 0.10 -0.01 0.03 -0.04 2.09 2.17 1ukfA1 GLU 232 HB3 0.01 -0.12 0.10 -0.04 1.99 1.94 1ukfA1 GLU 232 HG2 0.10 0.05 -0.13 -0.04 2.34 2.33 1ukfA1 GLU 232 HG3 0.08 0.07 -0.04 -0.04 2.34 2.41 1ukfA1 PHE 233 H 0.14 0.85 0.48 -0.55 8.34 9.25 1ukfA1 PHE 233 HA 0.06 0.17 0.95 -0.75 4.62 5.05 1ukfA1 PHE 233 HB2 -0.04 -0.05 -0.01 -0.04 3.15 3.02 1ukfA1 PHE 233 HB3 0.09 0.06 -0.07 -0.04 3.06 3.09 1ukfA1 PHE 233 HD2 0.01 0.09 -0.26 -0.04 7.28 7.08 1ukfA1 PHE 233 HE2 -0.06 -0.04 -0.24 -0.04 7.38 7.00 1ukfA1 PHE 233 HZ -0.12 -0.03 -0.22 -0.04 7.32 6.92 1ukfA1 GLN 234 H 0.28 0.80 0.36 -0.55 8.47 9.36 1ukfA1 GLN 234 HA 0.12 0.34 1.00 -0.75 4.36 5.05 1ukfA1 GLN 234 HB2 0.13 -0.01 0.01 -0.04 2.15 2.23 1ukfA1 GLN 234 HB3 0.13 -0.01 0.01 -0.04 2.02 2.11 1ukfA1 GLN 234 HG2 0.09 0.07 0.05 -0.04 2.40 2.58 1ukfA1 GLN 234 HG3 0.10 -0.08 -0.45 -0.04 2.39 1.92 1ukfA1 GLN 234 HE21 0.07 -0.06 -0.04 -0.04 6.97 6.90 1ukfA1 GLN 234 HE22 0.11 -0.01 -0.09 -0.04 7.69 7.67 1ukfA1 SER 235 H 0.22 0.66 0.38 -0.55 8.46 9.18 1ukfA1 SER 235 HA 0.31 0.11 0.60 -0.75 4.49 4.76 1ukfA1 SER 235 HB2 0.24 -0.13 0.03 -0.04 3.95 4.05 1ukfA1 SER 235 HB3 0.07 0.05 -0.25 -0.04 3.93 3.75 1ukfA1 SER 236 H 0.18 0.07 0.17 -0.55 8.46 8.33 1ukfA1 SER 236 HA 0.12 0.35 0.74 -0.75 4.49 4.95 1ukfA1 SER 236 HB2 0.07 0.01 0.22 -0.04 3.95 4.21 1ukfA1 SER 236 HB3 0.09 0.09 0.16 -0.04 3.93 4.23 1ukfA1 ARG 237 H 0.07 0.32 0.25 -0.55 8.46 8.56 1ukfA1 ARG 237 HA -0.03 0.09 0.39 -0.75 4.34 4.04 1ukfA1 ARG 237 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 1ukfA1 ARG 237 HB3 -0.02 0.20 0.06 -0.04 1.80 2.00 1ukfA1 ARG 237 HG2 0.08 -0.02 -0.21 -0.04 1.67 1.48 1ukfA1 ARG 237 HG3 0.06 -0.03 0.08 -0.04 1.67 1.74 1ukfA1 ARG 237 HD2 0.02 0.17 -0.26 -0.04 3.22 3.10 1ukfA1 ARG 237 HD3 0.05 0.22 -0.08 -0.04 3.22 3.37 1ukfA1 SER 238 H 0.03 0.03 -0.15 -0.55 8.46 7.82 1ukfA1 SER 238 HA 0.00 0.13 0.34 -0.75 4.49 4.21 1ukfA1 SER 238 HB2 0.05 -0.06 0.04 -0.04 3.95 3.93 1ukfA1 SER 238 HB3 0.03 0.05 0.01 -0.04 3.93 3.97 1ukfA1 ALA 239 H 0.06 0.09 -0.32 -0.55 8.40 7.68 1ukfA1 ALA 239 HA 0.05 0.16 0.70 -0.75 4.34 4.50 1ukfA1 ALA 239 HB3 0.24 -0.01 0.08 -0.04 1.41 1.68 1ukfA1 ALA 240 H -0.09 0.42 -0.44 -0.55 8.40 7.75 1ukfA1 ALA 240 HA -0.20 -0.03 0.28 -0.75 4.34 3.64 1ukfA1 ALA 240 HB3 -0.52 0.05 0.03 -0.04 1.41 0.93 1ukfA1 PRO 241 HA -0.10 0.14 0.27 -0.51 4.44 4.23 1ukfA1 PRO 241 HB2 -0.04 0.01 -0.07 -0.04 2.28 2.15 1ukfA1 PRO 241 HB3 -0.05 -0.01 -0.10 -0.04 2.02 1.82 1ukfA1 PRO 241 HG2 -0.04 0.09 0.01 -0.04 2.03 2.05 1ukfA1 PRO 241 HG3 -0.08 0.05 -0.01 -0.04 2.03 1.96 1ukfA1 PRO 241 HD2 -0.06 0.20 -0.21 -0.04 3.68 3.58 1ukfA1 PRO 241 HD3 -0.12 0.24 -0.03 -0.04 3.65 3.70 1ukfA1 GLN 242 H -0.06 0.34 -0.33 -0.55 8.47 7.87 1ukfA1 GLN 242 HA 0.00 0.00 0.40 -0.75 4.36 4.01 1ukfA1 LEU 243 H -0.42 0.44 -0.16 -0.55 8.37 7.69 1ukfA1 LEU 243 HA -0.62 0.05 0.37 -0.75 4.35 3.39 1ukfA1 LEU 243 HB2 -1.42 0.03 -0.04 -0.04 1.64 0.17 1ukfA1 LEU 243 HB3 -0.37 0.10 0.07 -0.04 1.64 1.39 1ukfA1 LEU 243 HG -0.13 -0.01 -0.32 -0.04 1.64 1.14 1ukfA1 LEU 243 HD13 -0.32 -0.02 -0.08 -0.04 0.93 0.46 1ukfA1 LEU 243 HD23 0.04 0.02 -0.28 -0.04 0.89 0.62 1ukfA1 ILE 244 H -0.17 0.69 -0.11 -0.55 8.25 8.11 1ukfA1 ILE 244 HA -0.08 0.01 0.32 -0.75 4.18 3.68 1ukfA1 ILE 244 HB -0.09 0.10 0.10 -0.04 1.89 1.96 1ukfA1 ILE 244 HG12 0.00 -0.05 -0.11 -0.04 1.49 1.29 1ukfA1 ILE 244 HG13 -0.10 0.15 -0.00 -0.04 1.21 1.23 1ukfA1 ILE 244 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1ukfA1 ILE 244 HD13 -0.15 0.00 -0.20 -0.04 0.88 0.49 1ukfA1 LYS 245 H -0.07 0.61 -0.22 -0.55 8.42 8.19 1ukfA1 LYS 245 HA -0.01 0.02 0.39 -0.75 4.32 3.97 1ukfA1 LYS 245 HB2 -0.02 0.08 0.08 -0.04 1.87 1.97 1ukfA1 LYS 245 HB3 -0.01 0.12 0.08 -0.04 1.79 1.95 1ukfA1 LYS 245 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 1ukfA1 LYS 245 HG3 0.01 -0.15 -0.35 -0.04 1.46 0.93 1ukfA1 LYS 245 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1ukfA1 LYS 245 HD3 0.02 0.09 -0.09 -0.04 1.68 1.66 1ukfA1 LYS 245 HE2 0.01 -0.28 -0.08 -0.04 2.99 2.60 1ukfA1 LYS 245 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1ukfA1 GLY 246 H -0.04 0.57 -0.35 -0.55 8.43 8.07 1ukfA1 GLY 246 HA2 0.02 -0.04 0.35 -0.51 4.01 3.84 1ukfA1 GLY 246 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1ukfA1 LEU 247 H -0.08 0.49 -0.26 -0.55 8.37 7.97 1ukfA1 LEU 247 HA -0.08 0.00 0.40 -0.75 4.35 3.91 1ukfA1 LEU 247 HB2 -0.18 0.07 0.04 -0.04 1.64 1.53 1ukfA1 LEU 247 HB3 -0.01 0.11 0.06 -0.04 1.64 1.75 1ukfA1 LEU 247 HG 0.26 -0.04 -0.15 -0.04 1.64 1.67 1ukfA1 LEU 247 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.64 1ukfA1 LEU 247 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 1ukfA1 ILE 248 H 0.04 0.58 -0.11 -0.55 8.25 8.21 1ukfA1 ILE 248 HA 0.18 0.01 0.40 -0.75 4.18 4.02 1ukfA1 ILE 248 HB 0.04 0.10 0.17 -0.04 1.89 2.16 1ukfA1 ILE 248 HG12 0.03 0.25 0.03 -0.04 1.49 1.76 1ukfA1 ILE 248 HG13 0.02 -0.04 -0.07 -0.04 1.21 1.08 1ukfA1 ILE 248 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.85 1ukfA1 ILE 248 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.80 1ukfA1 ASP 249 H 0.05 0.70 -0.10 -0.55 8.40 8.49 1ukfA1 ASP 249 HA 0.04 -0.03 0.39 -0.75 4.63 4.28 1ukfA1 ASP 249 HB2 0.03 0.11 0.10 -0.04 2.71 2.91 1ukfA1 ASP 249 HB3 0.02 -0.04 0.01 -0.04 2.70 2.66 1ukfA1 HIS 250 H 0.09 0.47 -0.35 -0.55 8.41 8.08 1ukfA1 HIS 250 HA -0.09 -0.00 0.38 -0.75 4.63 4.16 1ukfA1 HIS 250 HB2 -0.14 -0.01 0.11 -0.04 3.26 3.18 1ukfA1 HIS 250 HB3 -0.21 0.23 0.21 -0.04 3.20 3.38 1ukfA1 HIS 250 HD2 -1.53 -0.00 -0.15 -0.04 6.97 5.25 1ukfA1 HIS 250 HE1 -0.14 0.00 -0.06 -0.04 7.75 7.51 1ukfA1 TYR 251 H 0.11 0.47 -0.11 -0.55 8.29 8.20 1ukfA1 TYR 251 HA -0.26 0.05 0.44 -0.75 4.56 4.04 1ukfA1 TYR 251 HB2 0.07 0.08 0.15 -0.04 3.06 3.32 1ukfA1 TYR 251 HB3 -0.15 0.11 0.02 -0.04 2.98 2.92 1ukfA1 TYR 251 HD2 -0.20 0.10 -0.02 -0.04 7.15 6.98 1ukfA1 TYR 251 HE2 -0.09 -0.02 -0.07 -0.04 6.85 6.63 1ukfA1 ASN 252 H 0.08 0.60 -0.10 -0.55 8.53 8.56 1ukfA1 ASN 252 HA 0.02 -0.08 0.18 -0.75 4.76 4.13 1ukfA1 ASN 252 HB2 0.02 0.08 0.11 -0.04 2.88 3.05 1ukfA1 ASN 252 HB3 0.01 -0.03 0.00 -0.04 2.79 2.73 1ukfA1 ASN 252 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.97 1ukfA1 ASN 252 HD22 0.04 -0.05 -0.13 -0.04 7.74 7.56 1ukfA1 SER 253 H -0.06 0.61 -0.30 -0.55 8.46 8.17 1ukfA1 SER 253 HA -0.04 0.00 0.40 -0.75 4.49 4.10 1ukfA1 SER 253 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.88 1ukfA1 SER 253 HB3 -0.04 0.05 0.13 -0.04 3.93 4.02 1ukfA1 LEU 254 H -0.09 0.32 -0.60 -0.55 8.37 7.45 1ukfA1 LEU 254 HA -0.05 0.13 0.74 -0.75 4.35 4.42 1ukfA1 LEU 254 HB2 -0.03 0.06 0.09 -0.04 1.64 1.73 1ukfA1 LEU 254 HB3 0.09 -0.05 0.14 -0.04 1.64 1.78 1ukfA1 LEU 254 HG -0.39 0.15 -0.05 -0.04 1.64 1.31 1ukfA1 LEU 254 HD13 -0.47 -0.04 -0.05 -0.04 0.93 0.34 1ukfA1 LEU 254 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1ukfA1 ASN 255 H -0.04 0.43 -0.45 -0.55 8.53 7.93 1ukfA1 ASN 255 HA -0.09 0.03 0.30 -0.75 4.76 4.25 1ukfA1 ASN 255 HB2 -0.21 0.24 0.16 -0.04 2.88 3.02 1ukfA1 ASN 255 HB3 -0.17 -0.09 0.21 -0.04 2.79 2.70 1ukfA1 ASN 255 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.83 1ukfA1 ASN 255 HD22 -0.08 0.04 -0.14 -0.04 7.74 7.52 1ukfA1 TYR 256 H 0.02 0.57 -0.19 -0.55 8.29 8.14 1ukfA1 TYR 256 HA -0.26 0.14 0.77 -0.75 4.56 4.46 1ukfA1 TYR 256 HB2 -0.44 0.05 0.05 -0.04 3.06 2.67 1ukfA1 TYR 256 HB3 -1.70 -0.08 0.00 -0.04 2.98 1.16 1ukfA1 TYR 256 HD2 -0.40 -0.03 -0.17 -0.04 7.15 6.51 1ukfA1 TYR 256 HE2 -0.08 0.01 -0.01 -0.04 6.85 6.73 1ukfA1 ASP 257 H -0.04 0.23 -0.23 -0.55 8.40 7.81 1ukfA1 ASP 257 HA 0.05 0.03 0.33 -0.75 4.63 4.29 1ukfA1 ASP 257 HB2 0.01 0.08 0.05 -0.04 2.71 2.80 1ukfA1 ASP 257 HB3 0.03 -0.08 0.13 -0.04 2.70 2.74 1ukfA1 VAL 258 H 0.12 0.16 0.14 -0.55 8.24 8.11 1ukfA1 VAL 258 HA 0.25 0.10 0.44 -0.75 4.13 4.16 1ukfA1 VAL 258 HB 0.10 -0.02 0.16 -0.04 2.12 2.31 1ukfA1 VAL 258 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1ukfA1 VAL 258 HG23 0.26 0.01 0.01 -0.04 0.95 1.20 1ukfA1 ALA 259 H 0.09 0.58 0.35 -0.55 8.40 8.88 1ukfA1 ALA 259 HA 0.06 0.01 0.43 -0.75 4.34 4.08 1ukfA1 ALA 259 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1ukfA1 CYS 260 H -0.01 0.28 0.06 -0.55 8.50 8.29 1ukfA1 CYS 260 HA -0.06 0.19 0.53 -0.75 4.58 4.49 1ukfA1 CYS 260 HB2 -0.29 0.05 -0.14 -0.04 2.97 2.54 1ukfA1 CYS 260 HB3 -0.15 0.05 -0.21 -0.04 2.97 2.62 1ukfA1 VAL 261 H -0.11 0.64 0.27 -0.55 8.24 8.49 1ukfA1 VAL 261 HA -0.08 0.28 1.07 -0.75 4.13 4.65 1ukfA1 VAL 261 HB -0.07 -0.02 0.09 -0.04 2.12 2.07 1ukfA1 VAL 261 HG13 -0.07 0.00 -0.23 -0.04 0.97 0.63 1ukfA1 VAL 261 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.65 1ukfA1 ASN 262 H -0.05 0.57 0.31 -0.55 8.53 8.81 1ukfA1 ASN 262 HA -0.17 0.33 1.02 -0.75 4.76 5.19 1ukfA1 ASN 262 HB2 0.05 -0.11 0.08 -0.04 2.88 2.86 1ukfA1 ASN 262 HB3 -0.39 0.05 -0.07 -0.04 2.79 2.34 1ukfA1 ASN 262 HD21 0.10 0.01 -0.18 -0.04 7.03 6.91 1ukfA1 ASN 262 HD22 0.15 -0.05 -0.12 -0.04 7.74 7.68 1ukfA1 GLU 263 H -0.34 0.75 0.37 -0.55 8.60 8.83 1ukfA1 GLU 263 HA -0.10 0.18 1.01 -0.75 4.29 4.63 1ukfA1 GLU 263 HB2 -0.14 -0.09 0.15 -0.04 2.09 1.97 1ukfA1 GLU 263 HB3 -0.05 0.04 -0.06 -0.04 1.99 1.88 1ukfA1 GLU 263 HG2 -0.15 -0.00 -0.20 -0.04 2.34 1.95 1ukfA1 GLU 263 HG3 -0.14 0.05 -0.19 -0.04 2.34 2.02 1ukfA1 PHE 264 H 0.18 0.62 0.26 -0.55 8.34 8.84 1ukfA1 PHE 264 HA -0.08 0.14 0.89 -0.75 4.62 4.82 1ukfA1 PHE 264 HB2 -0.04 -0.00 0.27 -0.04 3.15 3.34 1ukfA1 PHE 264 HB3 -0.06 0.03 0.01 -0.04 3.06 3.00 1ukfA1 PHE 264 HD2 -0.09 0.14 -0.13 -0.04 7.28 7.15 1ukfA1 PHE 264 HE2 -0.17 -0.04 -0.10 -0.04 7.38 7.04 1ukfA1 PHE 264 HZ 0.06 -0.07 -0.18 -0.04 7.32 7.10 1ukfA1 ARG 265 H -0.02 0.19 0.03 -0.55 8.46 8.11 1ukfA1 ARG 265 HA -0.73 0.25 0.79 -0.75 4.34 3.90 1ukfA1 ARG 265 HB2 -0.01 0.00 0.05 -0.04 1.90 1.90 1ukfA1 ARG 265 HB3 -0.08 -0.14 0.17 -0.04 1.80 1.71 1ukfA1 ARG 265 HG2 -0.17 0.00 -0.13 -0.04 1.67 1.33 1ukfA1 ARG 265 HG3 -0.47 0.09 0.08 -0.04 1.67 1.33 1ukfA1 ARG 265 HD2 0.04 0.05 -0.02 -0.04 3.22 3.25 1ukfA1 ARG 265 HD3 -0.03 -0.07 -0.08 -0.04 3.22 3.00 1ukfA1 VAL 266 H -0.29 0.70 0.45 -0.55 8.24 8.54 1ukfA1 VAL 266 HA -0.05 0.29 1.15 -0.75 4.13 4.78 1ukfA1 VAL 266 HB -0.10 -0.03 -0.02 -0.04 2.12 1.93 1ukfA1 VAL 266 HG13 -0.08 0.02 -0.35 -0.04 0.97 0.52 1ukfA1 VAL 266 HG23 -0.52 0.01 -0.22 -0.04 0.95 0.17 1ukfA1 SER 267 H 0.09 0.44 0.37 -0.55 8.46 8.82 1ukfA1 SER 267 HA 0.10 0.11 0.70 -0.75 4.49 4.64 1ukfA1 SER 267 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 1ukfA1 SER 267 HB3 0.01 0.02 -0.11 -0.04 3.93 3.80 1ukfA1 VAL 268 H 0.14 0.11 0.08 -0.55 8.24 8.01 1ukfA1 VAL 268 HA 0.00 0.23 0.31 -0.75 4.13 3.91 1ukfA1 VAL 268 HB 0.00 -0.04 0.12 -0.04 2.12 2.16 1ukfA1 VAL 268 HG13 -0.12 0.03 0.07 -0.04 0.97 0.91 1ukfA1 VAL 268 HG23 -0.01 0.01 0.02 -0.04 0.95 0.92