============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 2 0.840 22.510 65.007 6.356 -99.200 -91.000 HIS 5 0.900 32.055 67.467 1.082 -99.200 -91.000 PHE 6 1.000 35.742 76.599 5.263 -99.200 -91.000 PHE 13 1.000 28.606 68.227 11.693 -99.200 -91.000 HIS 16 0.900 18.936 68.736 6.652 -99.200 -91.000 HIS 22 0.900 31.201 72.096 11.562 -99.200 -91.000 PHE 24 1.000 29.669 82.223 14.555 -99.200 -91.000 HIS 26 0.900 34.704 75.348 8.811 -99.200 -91.000 TYR 32 0.840 19.676 78.337 11.268 -99.200 -91.000 HIS 36 0.900 7.979 90.171 8.711 -99.200 -91.000 PHE 43 1.000 17.485 85.318 15.143 -99.200 -91.000 HIS 52 0.900 13.288 87.791 15.078 -99.200 -91.000 HIS 56 0.900 9.331 89.537 12.175 -99.200 -91.000 TYR 59 0.840 4.130 89.738 21.118 -99.200 -91.000 PHE 69 1.000 -2.687 96.545 21.673 -99.200 -91.000 TRP 74 1.040 5.848 90.277 27.168 -99.200 -91.000 TRP6 74 1.020 3.753 89.188 27.355 -99.200 -91.000 TYR 77 0.840 -0.725 91.412 26.061 -99.200 -91.000 HIS 80 0.900 -4.336 97.066 24.856 -99.200 -91.000 HIS 85 0.900 -8.409 95.615 28.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1un6B1 MET 104 HA -0.03 0.09 0.24 -0.75 4.52 4.06 1un6B1 MET 104 HB2 -0.01 -0.03 -0.07 -0.04 2.15 2.00 1un6B1 MET 104 HB3 0.06 -0.13 -0.02 -0.04 2.03 1.90 1un6B1 MET 104 HG2 -0.01 0.01 0.01 -0.04 2.63 2.60 1un6B1 MET 104 HG3 0.00 -0.01 -0.04 -0.04 2.56 2.47 1un6B1 MET 104 HE3 0.01 -0.02 -0.23 -0.04 2.10 1.82 1un6B1 TYR 105 H 0.27 0.38 0.20 -0.55 8.29 8.60 1un6B1 TYR 105 HA 0.09 0.21 1.00 -0.75 4.56 5.11 1un6B1 TYR 105 HB2 0.12 -0.11 0.03 -0.04 3.06 3.06 1un6B1 TYR 105 HB3 0.06 0.03 -0.01 -0.04 2.98 3.02 1un6B1 TYR 105 HD2 0.08 0.09 -0.27 -0.04 7.15 7.01 1un6B1 TYR 105 HE2 0.03 0.13 0.02 -0.04 6.85 7.00 1un6B1 VAL 106 H 0.16 0.19 0.07 -0.55 8.24 8.11 1un6B1 VAL 106 HA 0.20 0.26 0.70 -0.75 4.13 4.53 1un6B1 VAL 106 HB 0.19 -0.03 0.03 -0.04 2.12 2.27 1un6B1 VAL 106 HG13 -0.15 -0.00 -0.34 -0.04 0.97 0.43 1un6B1 VAL 106 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 1un6B1 CYS 107 H 0.15 0.56 0.11 -0.55 8.50 8.77 1un6B1 CYS 107 HA 0.12 0.16 0.83 -0.75 4.58 4.93 1un6B1 CYS 107 HB2 -0.15 0.08 0.06 -0.04 2.97 2.92 1un6B1 CYS 107 HB3 0.12 -0.06 0.26 -0.04 2.97 3.25 1un6B1 HIS 108 H 0.34 0.24 0.04 -0.55 8.41 8.49 1un6B1 HIS 108 HA 0.04 0.15 0.52 -0.75 4.63 4.59 1un6B1 HIS 108 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 1un6B1 HIS 108 HB3 -0.01 0.02 0.19 -0.04 3.20 3.36 1un6B1 HIS 108 HD2 -0.00 0.00 0.00 -0.04 6.97 6.93 1un6B1 HIS 108 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1un6B1 PHE 109 H 0.18 0.03 -0.61 -0.55 8.34 7.39 1un6B1 PHE 109 HA -0.09 0.09 0.37 -0.75 4.62 4.24 1un6B1 PHE 109 HB2 -0.38 -0.03 0.03 -0.04 3.15 2.73 1un6B1 PHE 109 HB3 -0.50 0.01 -0.09 -0.04 3.06 2.43 1un6B1 PHE 109 HD2 -0.21 0.12 0.03 -0.04 7.28 7.17 1un6B1 PHE 109 HE2 -0.02 0.03 0.05 -0.04 7.38 7.41 1un6B1 PHE 109 HZ -0.01 0.07 0.09 -0.04 7.32 7.42 1un6B1 GLU 110 H -1.10 0.15 0.13 -0.55 8.60 7.24 1un6B1 GLU 110 HA -0.08 0.13 0.71 -0.75 4.29 4.29 1un6B1 GLU 110 HB2 -0.31 0.01 0.11 -0.04 2.09 1.87 1un6B1 GLU 110 HB3 -0.16 0.02 0.18 -0.04 1.99 1.98 1un6B1 GLU 110 HG2 -0.00 0.04 -0.20 -0.04 2.34 2.13 1un6B1 GLU 110 HG3 -0.07 -0.00 0.02 -0.04 2.34 2.26 1un6B1 ASN 111 H 0.03 0.18 0.14 -0.55 8.53 8.33 1un6B1 ASN 111 HA 0.06 0.02 0.32 -0.75 4.76 4.41 1un6B1 ASN 111 HB2 0.14 0.40 0.21 -0.04 2.88 3.60 1un6B1 ASN 111 HB3 0.10 -0.02 0.24 -0.04 2.79 3.07 1un6B1 ASN 111 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.96 1un6B1 ASN 111 HD22 0.08 0.07 -0.08 -0.04 7.74 7.77 1un6B1 CYS 112 H 0.12 0.16 -0.51 -0.55 8.50 7.73 1un6B1 CYS 112 HA 0.19 0.21 0.80 -0.75 4.58 5.03 1un6B1 CYS 112 HB2 0.36 0.05 -0.11 -0.04 2.97 3.24 1un6B1 CYS 112 HB3 0.20 0.13 0.11 -0.04 2.97 3.37 1un6B1 GLY 113 H 0.12 0.32 0.26 -0.55 8.43 8.59 1un6B1 GLY 113 HA2 -0.04 0.02 0.28 -0.51 4.01 3.77 1un6B1 GLY 113 HA3 0.01 0.22 0.89 -0.51 4.01 4.61 1un6B1 LYS 114 H 0.15 -0.02 -0.00 -0.55 8.42 7.99 1un6B1 LYS 114 HA 0.02 0.07 0.41 -0.75 4.32 4.06 1un6B1 LYS 114 HB2 0.28 -0.06 0.10 -0.04 1.87 2.15 1un6B1 LYS 114 HB3 -0.09 0.09 0.02 -0.04 1.79 1.78 1un6B1 LYS 114 HG2 0.17 -0.02 0.00 -0.04 1.46 1.57 1un6B1 LYS 114 HG3 0.15 0.03 0.02 -0.04 1.46 1.61 1un6B1 LYS 114 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.66 1un6B1 LYS 114 HD3 0.04 0.02 -0.12 -0.04 1.68 1.58 1un6B1 LYS 114 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1un6B1 LYS 114 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1un6B1 ALA 115 H -0.07 0.12 0.20 -0.55 8.40 8.11 1un6B1 ALA 115 HA 0.27 0.27 0.76 -0.75 4.34 4.89 1un6B1 ALA 115 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 1un6B1 PHE 116 H 0.42 0.22 0.21 -0.55 8.34 8.64 1un6B1 PHE 116 HA 0.08 0.17 0.84 -0.75 4.62 4.95 1un6B1 PHE 116 HB2 0.13 0.04 -0.02 -0.04 3.15 3.26 1un6B1 PHE 116 HB3 0.08 -0.13 0.08 -0.04 3.06 3.05 1un6B1 PHE 116 HD2 0.05 0.04 -0.24 -0.04 7.28 7.09 1un6B1 PHE 116 HE2 0.02 0.03 -0.19 -0.04 7.38 7.20 1un6B1 PHE 116 HZ 0.17 -0.01 -0.08 -0.04 7.32 7.36 1un6B1 LYS 117 H 0.20 0.11 0.16 -0.55 8.42 8.34 1un6B1 LYS 117 HA 0.18 0.16 0.53 -0.75 4.32 4.44 1un6B1 LYS 117 HB2 0.11 -0.03 0.20 -0.04 1.87 2.11 1un6B1 LYS 117 HB3 0.11 0.01 0.02 -0.04 1.79 1.88 1un6B1 LYS 117 HG2 0.07 0.02 0.02 -0.04 1.46 1.53 1un6B1 LYS 117 HG3 0.06 0.01 0.04 -0.04 1.46 1.52 1un6B1 LYS 117 HD2 0.09 0.04 0.07 -0.04 1.69 1.85 1un6B1 LYS 117 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 1un6B1 LYS 117 HE2 0.05 0.00 -0.00 -0.04 2.99 3.00 1un6B1 LYS 117 HE3 0.08 -0.05 -0.07 -0.04 2.99 2.91 1un6B1 LYS 118 H 0.15 0.05 0.13 -0.55 8.42 8.20 1un6B1 LYS 118 HA 0.11 0.29 0.86 -0.75 4.32 4.82 1un6B1 LYS 118 HB2 0.02 -0.00 0.14 -0.04 1.87 1.99 1un6B1 LYS 118 HB3 -0.12 -0.19 0.04 -0.04 1.79 1.48 1un6B1 LYS 118 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 1un6B1 LYS 118 HG3 0.02 0.07 0.09 -0.04 1.46 1.59 1un6B1 LYS 118 HD2 0.09 0.11 -0.15 -0.04 1.69 1.69 1un6B1 LYS 118 HD3 0.05 -0.07 -0.05 -0.04 1.68 1.58 1un6B1 LYS 118 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1un6B1 LYS 118 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1un6B1 HIS 119 H -0.45 0.25 0.14 -0.55 8.41 7.81 1un6B1 HIS 119 HA -0.60 0.15 0.47 -0.75 4.63 3.89 1un6B1 HIS 119 HB2 -0.50 0.06 0.09 -0.04 3.26 2.87 1un6B1 HIS 119 HB3 -1.92 0.11 0.08 -0.04 3.20 1.43 1un6B1 HIS 119 HD2 -0.12 0.01 -0.15 -0.04 6.97 6.66 1un6B1 HIS 119 HE1 -0.04 0.04 0.02 -0.04 7.75 7.73 1un6B1 ASN 120 H -0.51 0.11 -0.14 -0.55 8.53 7.45 1un6B1 ASN 120 HA -0.14 0.17 0.49 -0.75 4.76 4.52 1un6B1 ASN 120 HB2 -0.04 0.02 0.07 -0.04 2.88 2.89 1un6B1 ASN 120 HB3 -0.22 0.07 0.10 -0.04 2.79 2.69 1un6B1 ASN 120 HD21 -0.08 0.03 0.00 -0.04 7.03 6.94 1un6B1 ASN 120 HD22 -0.09 0.03 0.01 -0.04 7.74 7.64 1un6B1 GLN 121 H -0.11 0.20 -0.44 -0.55 8.47 7.58 1un6B1 GLN 121 HA 0.03 0.08 0.46 -0.75 4.36 4.18 1un6B1 GLN 121 HB2 0.16 0.16 0.09 -0.04 2.15 2.53 1un6B1 GLN 121 HB3 0.30 0.05 0.05 -0.04 2.02 2.37 1un6B1 GLN 121 HG2 0.08 0.05 0.04 -0.04 2.40 2.52 1un6B1 GLN 121 HG3 0.02 -0.13 0.04 -0.04 2.39 2.28 1un6B1 GLN 121 HE21 0.14 -0.02 0.11 -0.04 6.97 7.16 1un6B1 GLN 121 HE22 0.23 0.09 0.06 -0.04 7.69 8.03 1un6B1 LEU 122 H -0.27 0.18 -0.22 -0.55 8.37 7.51 1un6B1 LEU 122 HA -1.26 0.06 0.33 -0.75 4.35 2.72 1un6B1 LEU 122 HB2 -0.38 0.02 0.02 -0.04 1.64 1.26 1un6B1 LEU 122 HB3 -0.21 0.16 0.10 -0.04 1.64 1.65 1un6B1 LEU 122 HG -0.15 -0.01 -0.22 -0.04 1.64 1.22 1un6B1 LEU 122 HD13 -0.37 -0.01 -0.10 -0.04 0.93 0.41 1un6B1 LEU 122 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 1un6B1 LYS 123 H -0.13 0.21 -0.43 -0.55 8.42 7.52 1un6B1 LYS 123 HA -0.06 0.07 0.43 -0.75 4.32 4.00 1un6B1 LYS 123 HB2 -0.04 -0.00 0.16 -0.04 1.87 1.95 1un6B1 LYS 123 HB3 0.00 0.04 0.11 -0.04 1.79 1.89 1un6B1 LYS 123 HG2 -0.15 0.01 0.04 -0.04 1.46 1.32 1un6B1 LYS 123 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.35 1un6B1 LYS 123 HD2 -0.15 -0.08 0.00 -0.04 1.69 1.41 1un6B1 LYS 123 HD3 -0.82 -0.01 -0.09 -0.04 1.68 0.72 1un6B1 LYS 123 HE2 -0.29 0.07 0.06 -0.04 2.99 2.78 1un6B1 LYS 123 HE3 -0.15 -0.06 0.02 -0.04 2.99 2.76 1un6B1 VAL 124 H 0.04 0.46 0.01 -0.55 8.24 8.19 1un6B1 VAL 124 HA 0.13 0.06 0.37 -0.75 4.13 3.94 1un6B1 VAL 124 HB 0.08 0.04 0.14 -0.04 2.12 2.34 1un6B1 VAL 124 HG13 0.07 0.06 0.08 -0.04 0.97 1.14 1un6B1 VAL 124 HG23 0.12 0.09 0.18 -0.04 0.95 1.30 1un6B1 HIS 125 H 0.07 0.49 -0.33 -0.55 8.41 8.10 1un6B1 HIS 125 HA 0.05 -0.03 0.38 -0.75 4.63 4.28 1un6B1 HIS 125 HB2 0.04 -0.01 0.08 -0.04 3.26 3.33 1un6B1 HIS 125 HB3 -0.23 0.21 0.10 -0.04 3.20 3.25 1un6B1 HIS 125 HD2 0.07 0.02 -0.49 -0.04 6.97 6.53 1un6B1 HIS 125 HE1 0.29 -0.03 -0.01 -0.04 7.75 7.94 1un6B1 GLN 126 H 0.13 0.50 -0.21 -0.55 8.47 8.34 1un6B1 GLN 126 HA 0.25 -0.06 0.33 -0.75 4.36 4.13 1un6B1 GLN 126 HB2 0.06 0.11 0.13 -0.04 2.15 2.41 1un6B1 GLN 126 HB3 0.07 -0.09 0.02 -0.04 2.02 1.97 1un6B1 GLN 126 HG2 0.02 0.31 0.31 -0.04 2.40 3.00 1un6B1 GLN 126 HG3 0.03 -0.08 0.08 -0.04 2.39 2.38 1un6B1 GLN 126 HE21 -0.01 -0.18 0.01 -0.04 6.97 6.76 1un6B1 GLN 126 HE22 -0.06 0.91 0.23 -0.04 7.69 8.74 1un6B1 PHE 127 H 0.18 0.42 -0.19 -0.55 8.34 8.20 1un6B1 PHE 127 HA -0.04 -0.07 0.39 -0.75 4.62 4.14 1un6B1 PHE 127 HB2 -0.01 0.08 0.12 -0.04 3.15 3.30 1un6B1 PHE 127 HB3 -0.05 0.10 0.09 -0.04 3.06 3.16 1un6B1 PHE 127 HD2 -0.04 0.06 -0.38 -0.04 7.28 6.88 1un6B1 PHE 127 HE2 -0.03 0.05 -0.11 -0.04 7.38 7.25 1un6B1 PHE 127 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 1un6B1 SER 128 H -0.08 0.64 -0.25 -0.55 8.46 8.23 1un6B1 SER 128 HA -0.14 0.01 0.41 -0.75 4.49 4.02 1un6B1 SER 128 HB2 -0.30 -0.05 0.12 -0.04 3.95 3.68 1un6B1 SER 128 HB3 -0.24 -0.01 0.14 -0.04 3.93 3.77 1un6B1 HIS 129 H -0.25 1.03 -0.13 -0.55 8.41 8.51 1un6B1 HIS 129 HA -0.39 0.20 0.97 -0.75 4.63 4.66 1un6B1 HIS 129 HB2 -0.54 0.07 0.09 -0.04 3.26 2.84 1un6B1 HIS 129 HB3 -1.78 -0.06 0.13 -0.04 3.20 1.45 1un6B1 HIS 129 HD2 -0.01 -0.01 -0.03 -0.04 6.97 6.87 1un6B1 HIS 129 HE1 0.07 0.04 -0.13 -0.04 7.75 7.69 1un6B1 THR 130 H -0.25 0.17 0.01 -0.55 8.28 7.66 1un6B1 THR 130 HA -0.09 0.26 1.05 -0.75 4.39 4.85 1un6B1 THR 130 HB -0.05 0.01 0.04 -0.04 4.32 4.28 1un6B1 THR 130 HG23 0.01 0.03 -0.24 -0.04 1.22 0.98 1un6B1 GLN 131 H -0.63 0.38 0.30 -0.55 8.47 7.97 1un6B1 GLN 131 HA -1.72 0.04 0.33 -0.75 4.36 2.26 1un6B1 GLN 131 HB2 -0.22 0.14 0.33 -0.04 2.15 2.36 1un6B1 GLN 131 HB3 -0.30 -0.09 0.18 -0.04 2.02 1.78 1un6B1 GLN 131 HG2 -0.18 0.17 -0.38 -0.04 2.40 1.97 1un6B1 GLN 131 HG3 -0.16 -0.07 -0.06 -0.04 2.39 2.06 1un6B1 GLN 131 HE21 -0.21 0.14 -0.27 -0.04 6.97 6.59 1un6B1 GLN 131 HE22 -0.17 0.03 -0.42 -0.04 7.69 7.10 1un6B1 GLN 132 H -0.22 -0.01 -0.39 -0.55 8.47 7.29 1un6B1 GLN 132 HA 0.01 0.11 0.63 -0.75 4.36 4.35 1un6B1 GLN 132 HB2 -0.05 -0.03 -0.07 -0.04 2.15 1.97 1un6B1 GLN 132 HB3 0.00 0.02 -0.11 -0.04 2.02 1.89 1un6B1 GLN 132 HG2 -0.01 0.02 -0.05 -0.04 2.40 2.32 1un6B1 GLN 132 HG3 -0.01 0.00 -0.07 -0.04 2.39 2.27 1un6B1 GLN 132 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 1un6B1 GLN 132 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 1un6B1 LEU 133 H 0.14 0.16 0.06 -0.55 8.37 8.19 1un6B1 LEU 133 HA 0.29 0.07 0.31 -0.75 4.35 4.28 1un6B1 LEU 133 HB2 0.05 -0.00 0.04 -0.04 1.64 1.69 1un6B1 LEU 133 HB3 0.07 -0.04 -0.30 -0.04 1.64 1.33 1un6B1 LEU 133 HG 0.15 0.08 0.02 -0.04 1.64 1.84 1un6B1 LEU 133 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.62 1un6B1 LEU 133 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1un6B1 PRO 134 HA -0.09 0.05 0.32 -0.51 4.44 4.21 1un6B1 PRO 134 HB2 -0.18 -0.01 -0.06 -0.04 2.28 2.00 1un6B1 PRO 134 HB3 -0.26 -0.03 -0.00 -0.04 2.02 1.68 1un6B1 PRO 134 HG2 0.09 0.09 0.11 -0.04 2.03 2.28 1un6B1 PRO 134 HG3 0.05 0.03 0.10 -0.04 2.03 2.16 1un6B1 PRO 134 HD2 0.15 0.09 0.23 -0.04 3.68 4.10 1un6B1 PRO 134 HD3 0.29 0.21 0.29 -0.04 3.65 4.39 1un6B1 TYR 135 H 0.19 0.24 -0.28 -0.55 8.29 7.89 1un6B1 TYR 135 HA 0.08 0.21 1.10 -0.75 4.56 5.21 1un6B1 TYR 135 HB2 0.20 -0.05 0.05 -0.04 3.06 3.22 1un6B1 TYR 135 HB3 0.14 0.02 -0.08 -0.04 2.98 3.02 1un6B1 TYR 135 HD2 0.05 0.17 -0.20 -0.04 7.15 7.13 1un6B1 TYR 135 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 1un6B1 GLU 136 H 0.17 0.20 0.17 -0.55 8.60 8.60 1un6B1 GLU 136 HA 0.18 0.28 1.00 -0.75 4.29 5.00 1un6B1 GLU 136 HB2 0.09 -0.01 -0.11 -0.04 2.09 2.02 1un6B1 GLU 136 HB3 0.09 0.08 0.01 -0.04 1.99 2.13 1un6B1 GLU 136 HG2 0.05 0.07 -0.27 -0.04 2.34 2.15 1un6B1 GLU 136 HG3 0.05 -0.05 -0.11 -0.04 2.34 2.18 1un6B1 CYS 137 H 0.23 0.44 0.21 -0.55 8.50 8.83 1un6B1 CYS 137 HA 0.22 0.05 0.57 -0.75 4.58 4.66 1un6B1 CYS 137 HB2 0.44 -0.02 0.06 -0.04 2.97 3.41 1un6B1 CYS 137 HB3 0.30 0.12 0.16 -0.04 2.97 3.52 1un6B1 PRO 138 HA 0.06 0.07 0.38 -0.51 4.44 4.44 1un6B1 PRO 138 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1un6B1 PRO 138 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 1un6B1 PRO 138 HG2 0.08 -0.07 0.11 -0.04 2.03 2.11 1un6B1 PRO 138 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 1un6B1 PRO 138 HD2 0.14 0.03 0.27 -0.04 3.68 4.07 1un6B1 PRO 138 HD3 0.10 0.21 0.27 -0.04 3.65 4.19 1un6B1 HIS 139 H 0.11 0.02 -0.19 -0.55 8.41 7.80 1un6B1 HIS 139 HA -0.12 -0.04 0.34 -0.75 4.63 4.06 1un6B1 HIS 139 HB2 -0.43 -0.03 0.08 -0.04 3.26 2.84 1un6B1 HIS 139 HB3 -0.43 -0.02 -0.01 -0.04 3.20 2.70 1un6B1 HIS 139 HD2 -0.25 -0.02 -0.23 -0.04 6.97 6.43 1un6B1 HIS 139 HE1 -0.08 0.02 0.03 -0.04 7.75 7.68 1un6B1 GLU 140 H -0.47 0.06 0.18 -0.55 8.60 7.82 1un6B1 GLU 140 HA -0.10 0.06 0.46 -0.75 4.29 3.96 1un6B1 GLU 140 HB2 -0.20 0.00 0.18 -0.04 2.09 2.04 1un6B1 GLU 140 HB3 -0.26 -0.00 0.13 -0.04 1.99 1.81 1un6B1 GLU 140 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.22 1un6B1 GLU 140 HG3 -0.07 0.01 -0.08 -0.04 2.34 2.15 1un6B1 GLY 141 H -0.02 0.14 0.19 -0.55 8.43 8.20 1un6B1 GLY 141 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1un6B1 GLY 141 HA3 0.02 0.13 0.61 -0.51 4.01 4.26 1un6B1 CYS 142 H 0.08 0.51 -0.15 -0.55 8.50 8.39 1un6B1 CYS 142 HA 0.15 0.12 0.97 -0.75 4.58 5.07 1un6B1 CYS 142 HB2 0.30 0.03 -0.13 -0.04 2.97 3.14 1un6B1 CYS 142 HB3 0.26 0.11 0.09 -0.04 2.97 3.39 1un6B1 ASP 143 H 0.09 0.19 0.05 -0.55 8.40 8.17 1un6B1 ASP 143 HA 0.07 0.26 0.84 -0.75 4.63 5.04 1un6B1 ASP 143 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 1un6B1 ASP 143 HB3 0.03 0.01 0.15 -0.04 2.70 2.85 1un6B1 LYS 144 H 0.11 0.17 -0.29 -0.55 8.42 7.86 1un6B1 LYS 144 HA -0.09 0.14 0.80 -0.75 4.32 4.41 1un6B1 LYS 144 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 1un6B1 LYS 144 HB3 -0.30 0.05 0.03 -0.04 1.79 1.54 1un6B1 LYS 144 HG2 -0.05 0.05 -0.02 -0.04 1.46 1.40 1un6B1 LYS 144 HG3 0.05 -0.09 -0.10 -0.04 1.46 1.28 1un6B1 LYS 144 HD2 0.05 0.01 -0.02 -0.04 1.69 1.68 1un6B1 LYS 144 HD3 -0.09 0.01 -0.00 -0.04 1.68 1.56 1un6B1 LYS 144 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1un6B1 LYS 144 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.02 1un6B1 ARG 145 H -0.34 0.15 0.21 -0.55 8.46 7.93 1un6B1 ARG 145 HA 0.09 0.34 1.07 -0.75 4.34 5.09 1un6B1 ARG 145 HB2 -0.08 -0.13 0.03 -0.04 1.90 1.68 1un6B1 ARG 145 HB3 0.03 0.16 0.11 -0.04 1.80 2.05 1un6B1 ARG 145 HG2 0.04 0.05 -0.22 -0.04 1.67 1.50 1un6B1 ARG 145 HG3 -0.03 -0.08 -0.42 -0.04 1.67 1.10 1un6B1 ARG 145 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 1un6B1 ARG 145 HD3 -0.00 -0.08 -0.03 -0.04 3.22 3.06 1un6B1 PHE 146 H 0.27 0.49 0.24 -0.55 8.34 8.78 1un6B1 PHE 146 HA 0.01 0.16 0.89 -0.75 4.62 4.93 1un6B1 PHE 146 HB2 0.05 0.01 -0.08 -0.04 3.15 3.08 1un6B1 PHE 146 HB3 -0.03 -0.14 -0.01 -0.04 3.06 2.84 1un6B1 PHE 146 HD2 0.00 -0.03 -0.32 -0.04 7.28 6.89 1un6B1 PHE 146 HE2 -0.14 0.01 -0.21 -0.04 7.38 7.01 1un6B1 PHE 146 HZ -0.88 -0.01 -0.09 -0.04 7.32 6.30 1un6B1 SER 147 H 0.06 0.16 0.15 -0.55 8.46 8.29 1un6B1 SER 147 HA 0.02 0.12 0.50 -0.75 4.49 4.38 1un6B1 SER 147 HB2 -0.14 0.05 0.05 -0.04 3.95 3.86 1un6B1 SER 147 HB3 -0.17 0.05 0.11 -0.04 3.93 3.87 1un6B1 LEU 148 H 0.06 0.08 -0.05 -0.55 8.37 7.92 1un6B1 LEU 148 HA -0.00 0.29 0.77 -0.75 4.35 4.65 1un6B1 LEU 148 HB2 -0.06 -0.15 -0.02 -0.04 1.64 1.37 1un6B1 LEU 148 HB3 -0.09 -0.02 0.10 -0.04 1.64 1.60 1un6B1 LEU 148 HG -0.03 -0.02 -0.37 -0.04 1.64 1.19 1un6B1 LEU 148 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 1un6B1 LEU 148 HD23 -0.00 0.05 0.04 -0.04 0.89 0.94 1un6B1 PRO 149 HA -0.83 0.15 0.46 -0.51 4.44 3.71 1un6B1 PRO 149 HB2 -0.21 -0.01 0.11 -0.04 2.28 2.13 1un6B1 PRO 149 HB3 -0.27 0.09 0.07 -0.04 2.02 1.87 1un6B1 PRO 149 HG2 -0.11 0.04 0.07 -0.04 2.03 2.00 1un6B1 PRO 149 HG3 -0.55 0.12 0.03 -0.04 2.03 1.59 1un6B1 PRO 149 HD2 -0.14 0.09 0.22 -0.04 3.68 3.80 1un6B1 PRO 149 HD3 -0.13 0.24 0.17 -0.04 3.65 3.89 1un6B1 SER 150 H -0.17 0.19 -0.02 -0.55 8.46 7.91 1un6B1 SER 150 HA -0.13 0.10 0.35 -0.75 4.49 4.05 1un6B1 SER 150 HB2 -0.08 0.07 0.05 -0.04 3.95 3.95 1un6B1 SER 150 HB3 -0.09 0.03 0.09 -0.04 3.93 3.92 1un6B1 ARG 151 H -0.13 0.06 -0.55 -0.55 8.46 7.29 1un6B1 ARG 151 HA -0.08 0.12 0.43 -0.75 4.34 4.07 1un6B1 ARG 151 HB2 0.06 -0.03 0.06 -0.04 1.90 1.95 1un6B1 ARG 151 HB3 0.22 0.07 0.01 -0.04 1.80 2.06 1un6B1 ARG 151 HG2 0.00 0.06 -0.03 -0.04 1.67 1.67 1un6B1 ARG 151 HG3 -0.02 -0.07 -0.05 -0.04 1.67 1.49 1un6B1 ARG 151 HD2 0.04 -0.09 0.03 -0.04 3.22 3.16 1un6B1 ARG 151 HD3 0.06 0.06 0.01 -0.04 3.22 3.32 1un6B1 LEU 152 H -0.31 0.29 -0.23 -0.55 8.37 7.57 1un6B1 LEU 152 HA -1.45 0.08 0.39 -0.75 4.35 2.63 1un6B1 LEU 152 HB2 -0.21 -0.02 -0.02 -0.04 1.64 1.35 1un6B1 LEU 152 HB3 -0.28 0.11 0.16 -0.04 1.64 1.59 1un6B1 LEU 152 HG -0.10 -0.01 -0.25 -0.04 1.64 1.23 1un6B1 LEU 152 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1un6B1 LEU 152 HD23 0.15 0.01 -0.10 -0.04 0.89 0.90 1un6B1 LYS 153 H -0.22 0.54 -0.03 -0.55 8.42 8.15 1un6B1 LYS 153 HA -0.12 0.04 0.39 -0.75 4.32 3.87 1un6B1 LYS 153 HB2 -0.12 -0.01 0.08 -0.04 1.87 1.78 1un6B1 LYS 153 HB3 -0.13 0.06 0.13 -0.04 1.79 1.81 1un6B1 LYS 153 HG2 -0.09 0.03 -0.23 -0.04 1.46 1.13 1un6B1 LYS 153 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.36 1un6B1 LYS 153 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1un6B1 LYS 153 HD3 -0.08 -0.03 -0.02 -0.04 1.68 1.50 1un6B1 LYS 153 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 1un6B1 LYS 153 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1un6B1 ARG 154 H -0.15 0.48 -0.26 -0.55 8.46 7.98 1un6B1 ARG 154 HA -0.10 0.05 0.46 -0.75 4.34 4.00 1un6B1 ARG 154 HB2 -0.08 0.00 0.10 -0.04 1.90 1.87 1un6B1 ARG 154 HB3 -0.08 0.08 0.07 -0.04 1.80 1.83 1un6B1 ARG 154 HG2 -0.04 0.00 -0.10 -0.04 1.67 1.49 1un6B1 ARG 154 HG3 -0.07 -0.02 0.09 -0.04 1.67 1.63 1un6B1 ARG 154 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1un6B1 ARG 154 HD3 -0.06 -0.01 0.00 -0.04 3.22 3.11 1un6B1 HIS 155 H -0.17 0.29 -0.51 -0.55 8.41 7.47 1un6B1 HIS 155 HA -0.10 0.04 0.49 -0.75 4.63 4.30 1un6B1 HIS 155 HB2 -0.23 -0.01 0.10 -0.04 3.26 3.09 1un6B1 HIS 155 HB3 -0.63 0.20 0.21 -0.04 3.20 2.94 1un6B1 HIS 155 HD2 -0.01 0.01 -0.12 -0.04 6.97 6.81 1un6B1 HIS 155 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1un6B1 GLU 156 H -0.18 0.38 -0.18 -0.55 8.60 8.07 1un6B1 GLU 156 HA -0.28 0.01 0.42 -0.75 4.29 3.69 1un6B1 GLU 156 HB2 -0.10 0.10 0.06 -0.04 2.09 2.10 1un6B1 GLU 156 HB3 -0.04 -0.05 0.09 -0.04 1.99 1.96 1un6B1 GLU 156 HG2 -0.06 0.02 0.05 -0.04 2.34 2.31 1un6B1 GLU 156 HG3 -0.10 0.02 0.15 -0.04 2.34 2.37 1un6B1 LYS 157 H -0.18 0.30 -0.42 -0.55 8.42 7.57 1un6B1 LYS 157 HA -0.19 0.03 0.28 -0.75 4.32 3.69 1un6B1 LYS 157 HB2 -0.11 0.04 -0.04 -0.04 1.87 1.73 1un6B1 LYS 157 HB3 -0.19 0.00 0.07 -0.04 1.79 1.63 1un6B1 LYS 157 HG2 -0.13 -0.03 0.07 -0.04 1.46 1.33 1un6B1 LYS 157 HG3 -0.11 0.28 0.13 -0.04 1.46 1.72 1un6B1 LYS 157 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.55 1un6B1 LYS 157 HD3 -0.10 -0.05 0.03 -0.04 1.68 1.52 1un6B1 LYS 157 HE2 -0.09 0.03 0.05 -0.04 2.99 2.93 1un6B1 LYS 157 HE3 -0.08 -0.00 0.00 -0.04 2.99 2.86 1un6B1 VAL 158 H -0.31 0.39 -0.55 -0.55 8.24 7.21 1un6B1 VAL 158 HA 0.05 0.04 0.51 -0.75 4.13 3.98 1un6B1 VAL 158 HB -0.14 0.00 0.14 -0.04 2.12 2.09 1un6B1 VAL 158 HG13 -0.74 0.03 -0.05 -0.04 0.97 0.17 1un6B1 VAL 158 HG23 0.06 -0.03 0.11 -0.04 0.95 1.05 1un6B1 HIS 159 H -0.41 0.52 -0.03 -0.55 8.41 7.94 1un6B1 HIS 159 HA -0.25 0.08 0.58 -0.75 4.63 4.28 1un6B1 HIS 159 HB2 -0.27 0.12 0.16 -0.04 3.26 3.23 1un6B1 HIS 159 HB3 -0.48 -0.05 0.12 -0.04 3.20 2.74 1un6B1 HIS 159 HD2 -0.24 -0.06 0.05 -0.04 6.97 6.67 1un6B1 HIS 159 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.64 1un6B1 ALA 160 H -0.18 0.23 -0.41 -0.55 8.40 7.49 1un6B1 ALA 160 HA -0.08 0.10 0.72 -0.75 4.34 4.32 1un6B1 ALA 160 HB3 -0.15 -0.01 0.07 -0.04 1.41 1.28 1un6B1 GLY 161 H -0.18 0.22 -0.45 -0.55 8.43 7.47 1un6B1 GLY 161 HA2 -0.05 0.17 0.28 -0.51 4.01 3.89 1un6B1 GLY 161 HA3 -0.12 -0.00 0.33 -0.51 4.01 3.71 1un6B1 TYR 162 H 0.02 0.20 -0.06 -0.55 8.29 7.89 1un6B1 TYR 162 HA -0.06 0.21 0.75 -0.75 4.56 4.71 1un6B1 TYR 162 HB2 0.07 -0.15 0.07 -0.04 3.06 3.00 1un6B1 TYR 162 HB3 -0.08 -0.00 -0.00 -0.04 2.98 2.85 1un6B1 TYR 162 HD2 0.12 0.13 -0.33 -0.04 7.15 7.03 1un6B1 TYR 162 HE2 0.02 0.07 -0.08 -0.04 6.85 6.82 1un6B1 PRO 163 HA -0.02 0.24 0.55 -0.51 4.44 4.70 1un6B1 PRO 163 HB2 -0.00 -0.05 -0.04 -0.04 2.28 2.15 1un6B1 PRO 163 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 1un6B1 PRO 163 HG2 -0.05 0.04 0.01 -0.04 2.03 1.98 1un6B1 PRO 163 HG3 -0.06 0.07 -0.01 -0.04 2.03 1.99 1un6B1 PRO 163 HD2 -0.07 0.07 0.11 -0.04 3.68 3.75 1un6B1 PRO 163 HD3 -0.13 0.32 -0.27 -0.04 3.65 3.53 1un6B1 CYS 164 H 0.14 0.51 0.13 -0.55 8.50 8.72 1un6B1 CYS 164 HA 0.46 0.15 0.66 -0.75 4.58 5.10 1un6B1 CYS 164 HB2 0.50 0.03 0.03 -0.04 2.97 3.49 1un6B1 CYS 164 HB3 0.31 -0.07 0.19 -0.04 2.97 3.35 1un6B1 LYS 165 H 0.15 0.35 -0.02 -0.55 8.42 8.34 1un6B1 LYS 165 HA 0.07 0.09 0.57 -0.75 4.32 4.30 1un6B1 LYS 165 HB2 0.07 0.04 0.13 -0.04 1.87 2.06 1un6B1 LYS 165 HB3 0.05 0.01 0.20 -0.04 1.79 2.00 1un6B1 LYS 165 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 1un6B1 LYS 165 HG3 0.03 0.00 -0.07 -0.04 1.46 1.39 1un6B1 LYS 165 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1un6B1 LYS 165 HD3 0.03 0.07 -0.16 -0.04 1.68 1.58 1un6B1 LYS 165 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1un6B1 LYS 165 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1un6B1 LYS 166 H 0.09 0.32 -0.67 -0.55 8.42 7.61 1un6B1 LYS 166 HA 0.00 0.26 0.85 -0.75 4.32 4.68 1un6B1 LYS 166 HB2 0.07 -0.09 -0.07 -0.04 1.87 1.74 1un6B1 LYS 166 HB3 -0.36 0.01 -0.07 -0.04 1.79 1.33 1un6B1 LYS 166 HG2 -0.25 0.04 -0.00 -0.04 1.46 1.21 1un6B1 LYS 166 HG3 -0.17 0.04 0.10 -0.04 1.46 1.38 1un6B1 LYS 166 HD2 0.06 0.05 -0.06 -0.04 1.69 1.70 1un6B1 LYS 166 HD3 0.14 -0.05 -0.07 -0.04 1.68 1.65 1un6B1 LYS 166 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 1un6B1 LYS 166 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 1un6B1 ASP 167 H 0.01 -0.03 0.14 -0.55 8.40 7.97 1un6B1 ASP 167 HA -0.03 0.25 0.53 -0.75 4.63 4.63 1un6B1 ASP 167 HB2 -0.12 0.20 -0.18 -0.04 2.71 2.57 1un6B1 ASP 167 HB3 -0.01 -0.17 0.03 -0.04 2.70 2.51 1un6B1 ASP 168 H 0.03 0.10 0.18 -0.55 8.40 8.16 1un6B1 ASP 168 HA 0.03 0.07 0.36 -0.75 4.63 4.34 1un6B1 ASP 168 HB2 0.01 0.38 0.13 -0.04 2.71 3.20 1un6B1 ASP 168 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 1un6B1 SER 169 H 0.03 -0.01 -0.95 -0.55 8.46 6.98 1un6B1 SER 169 HA 0.04 0.18 0.73 -0.75 4.49 4.69 1un6B1 SER 169 HB2 0.04 0.00 0.08 -0.04 3.95 4.02 1un6B1 SER 169 HB3 0.03 0.09 0.02 -0.04 3.93 4.02 1un6B1 CYS 170 H 0.07 -0.15 -0.05 -0.55 8.50 7.82 1un6B1 CYS 170 HA 0.13 0.17 0.74 -0.75 4.58 4.87 1un6B1 CYS 170 HB2 0.22 0.09 0.04 -0.04 2.97 3.27 1un6B1 CYS 170 HB3 0.17 -0.09 0.17 -0.04 2.97 3.17 1un6B1 SER 171 H 0.12 0.20 0.07 -0.55 8.46 8.31 1un6B1 SER 171 HA 0.07 0.22 0.80 -0.75 4.49 4.83 1un6B1 SER 171 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1un6B1 SER 171 HB3 0.05 0.05 -0.10 -0.04 3.93 3.89 1un6B1 PHE 172 H 0.23 0.05 -0.19 -0.55 8.34 7.88 1un6B1 PHE 172 HA -0.05 0.10 0.46 -0.75 4.62 4.38 1un6B1 PHE 172 HB2 -0.18 0.03 0.06 -0.04 3.15 3.02 1un6B1 PHE 172 HB3 -0.20 -0.04 0.05 -0.04 3.06 2.83 1un6B1 PHE 172 HD2 -0.22 0.03 -0.06 -0.04 7.28 6.99 1un6B1 PHE 172 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.26 1un6B1 PHE 172 HZ -0.04 -0.06 -0.12 -0.04 7.32 7.06 1un6B1 VAL 173 H -1.20 0.17 0.01 -0.55 8.24 6.67 1un6B1 VAL 173 HA -0.31 0.16 0.45 -0.75 4.13 3.67 1un6B1 VAL 173 HB -0.23 -0.02 0.04 -0.04 2.12 1.88 1un6B1 VAL 173 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.58 1un6B1 VAL 173 HG23 -0.10 0.03 -0.27 -0.04 0.95 0.57 1un6B1 GLY 174 H -0.30 0.57 0.07 -0.55 8.43 8.23 1un6B1 GLY 174 HA2 -0.26 0.02 0.45 -0.51 4.01 3.71 1un6B1 GLY 174 HA3 0.12 0.04 0.26 -0.51 4.01 3.93 1un6B1 LYS 175 H 0.05 0.10 0.20 -0.55 8.42 8.21 1un6B1 LYS 175 HA 0.07 0.17 0.49 -0.75 4.32 4.30 1un6B1 LYS 175 HB2 0.07 -0.11 0.17 -0.04 1.87 1.96 1un6B1 LYS 175 HB3 0.07 0.02 -0.01 -0.04 1.79 1.83 1un6B1 LYS 175 HG2 0.03 0.07 0.06 -0.04 1.46 1.58 1un6B1 LYS 175 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 1un6B1 LYS 175 HD2 0.06 0.05 0.04 -0.04 1.69 1.80 1un6B1 LYS 175 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 1un6B1 LYS 175 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 1un6B1 LYS 175 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 1un6B1 THR 176 H 0.09 -0.01 -0.07 -0.55 8.28 7.74 1un6B1 THR 176 HA 0.08 0.32 0.80 -0.75 4.39 4.83 1un6B1 THR 176 HB 0.05 0.11 0.08 -0.04 4.32 4.52 1un6B1 THR 176 HG23 0.06 0.06 -0.17 -0.04 1.22 1.12 1un6B1 TRP 177 H -0.18 0.23 0.12 -0.55 7.97 7.60 1un6B1 TRP 177 HA -0.76 0.16 0.38 -0.75 4.62 3.65 1un6B1 TRP 177 HB2 -0.45 0.11 0.08 -0.04 3.23 2.94 1un6B1 TRP 177 HB3 -0.19 -0.04 0.13 -0.04 3.23 3.08 1un6B1 TRP 177 HD1 -0.03 -0.02 -0.09 -0.04 7.22 7.04 1un6B1 TRP 177 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 1un6B1 TRP 177 HE3 -0.17 0.02 0.01 -0.04 7.59 7.41 1un6B1 TRP 177 HZ2 0.09 0.02 -0.02 -0.04 7.44 7.49 1un6B1 TRP 177 HZ3 -0.19 0.06 -0.02 -0.04 7.13 6.93 1un6B1 TRP 177 HH2 0.14 0.03 -0.02 -0.04 7.19 7.31 1un6B1 THR 178 H 0.01 0.12 -0.06 -0.55 8.28 7.79 1un6B1 THR 178 HA -0.28 0.13 0.43 -0.75 4.39 3.92 1un6B1 THR 178 HB -0.02 -0.07 0.08 -0.04 4.32 4.26 1un6B1 THR 178 HG23 -0.06 0.02 -0.14 -0.04 1.22 1.01 1un6B1 LEU 179 H -0.04 0.03 -0.28 -0.55 8.37 7.53 1un6B1 LEU 179 HA -0.01 0.07 0.32 -0.75 4.35 3.97 1un6B1 LEU 179 HB2 0.06 -0.06 0.12 -0.04 1.64 1.72 1un6B1 LEU 179 HB3 0.16 0.03 0.02 -0.04 1.64 1.81 1un6B1 LEU 179 HG 0.02 -0.05 0.03 -0.04 1.64 1.60 1un6B1 LEU 179 HD13 0.06 0.01 0.03 -0.04 0.93 1.00 1un6B1 LEU 179 HD23 0.04 0.03 0.02 -0.04 0.89 0.93 1un6B1 TYR 180 H 0.01 0.46 -0.30 -0.55 8.29 7.91 1un6B1 TYR 180 HA 0.39 0.00 0.48 -0.75 4.56 4.67 1un6B1 TYR 180 HB2 0.16 0.00 0.09 -0.04 3.06 3.28 1un6B1 TYR 180 HB3 -0.21 0.08 0.16 -0.04 2.98 2.97 1un6B1 TYR 180 HD2 -0.41 0.02 -0.08 -0.04 7.15 6.63 1un6B1 TYR 180 HE2 -0.03 -0.06 -0.05 -0.04 6.85 6.67 1un6B1 LEU 181 H -0.46 0.51 -0.07 -0.55 8.37 7.79 1un6B1 LEU 181 HA -0.70 0.02 0.42 -0.75 4.35 3.34 1un6B1 LEU 181 HB2 -0.44 0.09 0.25 -0.04 1.64 1.50 1un6B1 LEU 181 HB3 -0.33 -0.03 0.00 -0.04 1.64 1.24 1un6B1 LEU 181 HG -1.51 0.09 0.07 -0.04 1.64 0.25 1un6B1 LEU 181 HD13 -0.24 -0.02 -0.01 -0.04 0.93 0.62 1un6B1 LEU 181 HD23 -0.36 -0.01 0.01 -0.04 0.89 0.50 1un6B1 LYS 182 H -0.22 0.73 0.01 -0.55 8.42 8.39 1un6B1 LYS 182 HA -0.16 0.01 0.34 -0.75 4.32 3.76 1un6B1 LYS 182 HB2 -0.10 -0.03 0.03 -0.04 1.87 1.72 1un6B1 LYS 182 HB3 -0.09 0.05 0.07 -0.04 1.79 1.78 1un6B1 LYS 182 HG2 -0.10 0.03 -0.21 -0.04 1.46 1.13 1un6B1 LYS 182 HG3 -0.10 -0.00 0.00 -0.04 1.46 1.32 1un6B1 LYS 182 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1un6B1 LYS 182 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 1un6B1 LYS 182 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1un6B1 LYS 182 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1un6B1 HIS 183 H -0.16 0.43 -0.37 -0.55 8.41 7.77 1un6B1 HIS 183 HA -0.39 -0.00 0.35 -0.75 4.63 3.83 1un6B1 HIS 183 HB2 -0.90 -0.06 0.10 -0.04 3.26 2.37 1un6B1 HIS 183 HB3 -0.50 0.30 0.21 -0.04 3.20 3.18 1un6B1 HIS 183 HD2 -0.22 0.06 -0.13 -0.04 6.97 6.63 1un6B1 HIS 183 HE1 -0.25 -0.01 -0.03 -0.04 7.75 7.41 1un6B1 VAL 184 H -0.39 0.44 -0.14 -0.55 8.24 7.60 1un6B1 VAL 184 HA -0.33 -0.01 0.41 -0.75 4.13 3.44 1un6B1 VAL 184 HB -0.29 0.09 0.20 -0.04 2.12 2.07 1un6B1 VAL 184 HG13 -0.06 0.00 -0.07 -0.04 0.97 0.80 1un6B1 VAL 184 HG23 -0.47 0.04 0.05 -0.04 0.95 0.53 1un6B1 ALA 185 H -0.25 0.54 -0.03 -0.55 8.40 8.11 1un6B1 ALA 185 HA -0.14 0.03 0.31 -0.75 4.34 3.79 1un6B1 ALA 185 HB3 -0.14 0.01 0.08 -0.04 1.41 1.31 1un6B1 GLU 186 H -0.28 0.37 -0.43 -0.55 8.60 7.72 1un6B1 GLU 186 HA -0.17 0.11 0.73 -0.75 4.29 4.21 1un6B1 GLU 186 HB2 -0.16 -0.05 0.02 -0.04 2.09 1.86 1un6B1 GLU 186 HB3 -0.25 0.03 0.05 -0.04 1.99 1.78 1un6B1 GLU 186 HG2 -0.17 0.01 0.02 -0.04 2.34 2.16 1un6B1 GLU 186 HG3 -0.12 -0.02 0.09 -0.04 2.34 2.25 1un6B1 CYS 187 H -0.48 0.38 -0.15 -0.55 8.50 7.71 1un6B1 CYS 187 HA -0.35 0.18 1.06 -0.75 4.58 4.71 1un6B1 CYS 187 HB2 -1.29 0.08 0.03 -0.04 2.97 1.75 1un6B1 CYS 187 HB3 -0.75 -0.11 0.11 -0.04 2.97 2.19 1un6B1 HIS 188 H -0.28 0.69 0.06 -0.55 8.41 8.33 1un6B1 HIS 188 HA -0.09 0.13 0.76 -0.75 4.63 4.68 1un6B1 HIS 188 HB2 -0.12 -0.04 0.20 -0.04 3.26 3.27 1un6B1 HIS 188 HB3 -0.06 -0.01 0.10 -0.04 3.20 3.19 1un6B1 HIS 188 HD2 -0.14 -0.05 -0.06 -0.04 6.97 6.67 1un6B1 HIS 188 HE1 0.00 -0.08 -0.04 -0.04 7.75 7.59 1un6B1 GLN 189 H -0.04 0.23 -0.11 -0.55 8.47 8.00 1un6B1 GLN 189 HA -0.02 0.10 0.62 -0.75 4.36 4.31 1un6B1 GLN 189 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1un6B1 GLN 189 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 1un6B1 GLN 189 HG2 -0.09 0.23 0.01 -0.04 2.40 2.51 1un6B1 GLN 189 HG3 -0.11 -0.17 -0.51 -0.04 2.39 1.56 1un6B1 GLN 189 HE21 -0.09 -0.07 -0.05 -0.04 6.97 6.72 1un6B1 GLN 189 HE22 -0.10 0.13 0.05 -0.04 7.69 7.74