============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 18.068 19.822 -3.204 -99.200 -91.000 PHE 17 1.000 30.954 15.930 -3.176 -99.200 -91.000 TYR 23 0.840 28.805 3.500 0.438 -99.200 -91.000 HIS 25 0.900 29.113 14.554 3.824 -99.200 -91.000 TRP 26 1.040 30.921 7.843 -3.235 -99.200 -91.000 TRP6 26 1.020 32.201 6.613 -1.682 -99.200 -91.000 TYR 45 0.840 -9.103 7.722 -4.493 -99.200 -91.000 PHE 48 1.000 -17.547 1.789 6.366 -99.200 -91.000 PHE 49 1.000 -19.626 -1.479 -0.978 -99.200 -91.000 PHE 50 1.000 -22.884 4.949 2.594 -99.200 -91.000 HIS 53 0.900 -20.987 -1.086 9.771 -99.200 -91.000 PHE 57 1.000 -7.862 -0.476 1.050 -99.200 -91.000 PHE 64 1.000 -19.217 1.169 -12.509 -99.200 -91.000 TYR 66 0.840 -25.651 9.583 -6.282 -99.200 -91.000 PHE 73 1.000 -26.232 1.729 -11.493 -99.200 -91.000 PHE 82 1.000 -29.411 -2.684 -4.326 -99.200 -91.000 TRP 87 1.040 -34.260 4.974 3.630 -99.200 -91.000 TRP6 87 1.020 -36.188 5.858 2.598 -99.200 -91.000 TYR 100 0.840 -27.038 24.256 0.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nluB1 MET 101 HA -0.00 -0.01 0.18 -0.75 4.52 3.93 2nluB1 MET 101 HB2 0.00 -0.03 0.01 -0.04 2.15 2.09 2nluB1 MET 101 HB3 0.00 -0.00 -0.02 -0.04 2.03 1.96 2nluB1 MET 101 HG2 0.00 0.00 0.03 -0.04 2.63 2.63 2nluB1 MET 101 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 2nluB1 MET 101 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2nluB1 SER 102 H -0.00 0.27 0.02 -0.55 8.46 8.20 2nluB1 SER 102 HA -0.00 0.16 0.98 -0.75 4.49 4.88 2nluB1 SER 102 HB2 -0.00 0.04 0.22 -0.04 3.95 4.17 2nluB1 SER 102 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.93 2nluB1 ARG 103 H -0.00 0.25 -0.09 -0.55 8.46 8.07 2nluB1 ARG 103 HA -0.00 0.19 0.64 -0.75 4.34 4.42 2nluB1 ARG 103 HB2 -0.00 0.02 0.15 -0.04 1.90 2.03 2nluB1 ARG 103 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.76 2nluB1 ARG 103 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 2nluB1 ARG 103 HG3 -0.00 0.04 -0.13 -0.04 1.67 1.54 2nluB1 ARG 103 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2nluB1 ARG 103 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2nluB1 SER 104 H -0.00 0.04 -0.85 -0.55 8.46 7.11 2nluB1 SER 104 HA -0.00 -0.00 0.26 -0.75 4.49 3.99 2nluB1 SER 104 HB2 -0.00 0.22 0.08 -0.04 3.95 4.21 2nluB1 SER 104 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.86 2nluB1 ASN 105 H -0.00 0.07 0.03 -0.55 8.53 8.08 2nluB1 ASN 105 HA -0.01 0.16 0.75 -0.75 4.76 4.91 2nluB1 ASN 105 HB2 -0.00 0.02 0.04 -0.04 2.88 2.89 2nluB1 ASN 105 HB3 -0.00 -0.02 0.12 -0.04 2.79 2.84 2nluB1 ASN 105 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 2nluB1 ASN 105 HD22 -0.00 0.01 -0.11 -0.04 7.74 7.60 2nluB1 ARG 106 H -0.01 0.20 0.07 -0.55 8.46 8.17 2nluB1 ARG 106 HA -0.02 0.09 0.36 -0.75 4.34 4.02 2nluB1 ARG 106 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.01 2nluB1 ARG 106 HB3 -0.02 0.02 -0.00 -0.04 1.80 1.76 2nluB1 ARG 106 HG2 -0.01 0.10 0.04 -0.04 1.67 1.76 2nluB1 ARG 106 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 2nluB1 ARG 106 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2nluB1 ARG 106 HD3 -0.01 -0.02 -0.21 -0.04 3.22 2.94 2nluB1 GLN 107 H -0.02 0.33 0.26 -0.55 8.47 8.50 2nluB1 GLN 107 HA -0.02 0.04 0.72 -0.75 4.36 4.35 2nluB1 GLN 107 HB2 -0.03 0.04 0.21 -0.04 2.15 2.33 2nluB1 GLN 107 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.98 2nluB1 GLN 107 HG2 -0.01 0.11 -0.10 -0.04 2.40 2.36 2nluB1 GLN 107 HG3 -0.01 -0.00 0.01 -0.04 2.39 2.35 2nluB1 GLN 107 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2nluB1 GLN 107 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 2nluB1 LYS 108 H -0.04 0.21 0.16 -0.55 8.42 8.20 2nluB1 LYS 108 HA -0.09 0.19 0.66 -0.75 4.32 4.33 2nluB1 LYS 108 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 2nluB1 LYS 108 HB3 -0.04 0.03 -0.01 -0.04 1.79 1.73 2nluB1 LYS 108 HG2 -0.02 0.04 0.09 -0.04 1.46 1.52 2nluB1 LYS 108 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.23 2nluB1 LYS 108 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 2nluB1 LYS 108 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2nluB1 LYS 108 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2nluB1 LYS 108 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2nluB1 GLU 109 H -0.06 -0.03 -0.22 -0.55 8.60 7.74 2nluB1 GLU 109 HA -0.07 0.16 0.65 -0.75 4.29 4.27 2nluB1 GLU 109 HB2 0.02 0.07 -0.01 -0.04 2.09 2.13 2nluB1 GLU 109 HB3 -0.00 -0.00 -0.01 -0.04 1.99 1.94 2nluB1 GLU 109 HG2 -0.02 -0.12 -0.01 -0.04 2.34 2.15 2nluB1 GLU 109 HG3 -0.00 0.01 -0.36 -0.04 2.34 1.94 2nluB1 TYR 110 H 0.11 0.13 0.10 -0.55 8.29 8.08 2nluB1 TYR 110 HA 0.01 0.13 0.77 -0.75 4.56 4.72 2nluB1 TYR 110 HB2 0.01 -0.03 0.10 -0.04 3.06 3.11 2nluB1 TYR 110 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 2nluB1 TYR 110 HD2 0.02 -0.03 0.02 -0.04 7.15 7.11 2nluB1 TYR 110 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 2nluB1 LYS 111 H 0.10 0.15 0.10 -0.55 8.42 8.21 2nluB1 LYS 111 HA 0.04 0.04 0.26 -0.75 4.32 3.91 2nluB1 LYS 111 HB2 0.05 -0.03 0.01 -0.04 1.87 1.85 2nluB1 LYS 111 HB3 0.03 0.08 -0.07 -0.04 1.79 1.79 2nluB1 LYS 111 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 2nluB1 LYS 111 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.38 2nluB1 LYS 111 HD2 0.01 0.02 0.11 -0.04 1.69 1.78 2nluB1 LYS 111 HD3 0.03 -0.04 0.06 -0.04 1.68 1.70 2nluB1 LYS 111 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2nluB1 LYS 111 HE3 -0.03 0.06 0.03 -0.04 2.99 3.01 2nluB1 CYS 112 H 0.04 0.14 0.13 -0.55 8.50 8.25 2nluB1 CYS 112 HA 0.03 0.01 0.50 -0.75 4.58 4.37 2nluB1 CYS 112 HB2 0.02 0.05 0.06 -0.04 2.97 3.05 2nluB1 CYS 112 HB3 0.02 -0.02 0.12 -0.04 2.97 3.05 2nluB1 GLY 113 H 0.03 0.20 0.29 -0.55 8.43 8.40 2nluB1 GLY 113 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 2nluB1 GLY 113 HA3 0.02 0.17 0.82 -0.51 4.01 4.51 2nluB1 ASP 114 H 0.05 0.47 0.19 -0.55 8.40 8.56 2nluB1 ASP 114 HA 0.05 0.05 0.47 -0.75 4.63 4.45 2nluB1 ASP 114 HB2 0.11 0.11 0.16 -0.04 2.71 3.05 2nluB1 ASP 114 HB3 0.08 -0.07 0.04 -0.04 2.70 2.71 2nluB1 LEU 115 H 0.06 0.15 0.12 -0.55 8.37 8.15 2nluB1 LEU 115 HA 0.01 0.18 1.07 -0.75 4.35 4.86 2nluB1 LEU 115 HB2 0.02 0.12 -0.16 -0.04 1.64 1.57 2nluB1 LEU 115 HB3 0.03 -0.04 0.18 -0.04 1.64 1.77 2nluB1 LEU 115 HG -0.00 -0.01 -0.17 -0.04 1.64 1.42 2nluB1 LEU 115 HD13 -0.02 0.07 -0.14 -0.04 0.93 0.80 2nluB1 LEU 115 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2nluB1 VAL 116 H 0.02 0.48 0.25 -0.55 8.24 8.44 2nluB1 VAL 116 HA 0.15 0.17 0.83 -0.75 4.13 4.53 2nluB1 VAL 116 HB 0.16 -0.09 0.15 -0.04 2.12 2.30 2nluB1 VAL 116 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 2nluB1 VAL 116 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 2nluB1 PHE 117 H 0.37 0.15 0.12 -0.55 8.34 8.42 2nluB1 PHE 117 HA 0.07 0.09 0.64 -0.75 4.62 4.67 2nluB1 PHE 117 HB2 0.05 -0.02 0.09 -0.04 3.15 3.23 2nluB1 PHE 117 HB3 0.14 0.03 -0.20 -0.04 3.06 2.98 2nluB1 PHE 117 HD2 0.04 -0.02 -0.23 -0.04 7.28 7.02 2nluB1 PHE 117 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 2nluB1 PHE 117 HZ -0.05 -0.00 -0.02 -0.04 7.32 7.21 2nluB1 ALA 118 H 0.11 0.73 0.23 -0.55 8.40 8.93 2nluB1 ALA 118 HA 0.08 0.15 0.86 -0.75 4.34 4.68 2nluB1 ALA 118 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2nluB1 LYS 119 H 0.05 0.13 0.14 -0.55 8.42 8.19 2nluB1 LYS 119 HA 0.05 0.29 1.01 -0.75 4.32 4.92 2nluB1 LYS 119 HB2 -0.06 0.03 0.12 -0.04 1.87 1.91 2nluB1 LYS 119 HB3 0.01 -0.11 0.19 -0.04 1.79 1.83 2nluB1 LYS 119 HG2 -0.01 -0.08 -0.24 -0.04 1.46 1.09 2nluB1 LYS 119 HG3 -0.07 0.30 0.19 -0.04 1.46 1.84 2nluB1 LYS 119 HD2 -0.11 0.01 0.05 -0.04 1.69 1.59 2nluB1 LYS 119 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.55 2nluB1 LYS 119 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2nluB1 LYS 119 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2nluB1 MET 120 H 0.11 0.40 0.15 -0.55 8.47 8.58 2nluB1 MET 120 HA 0.01 0.16 0.84 -0.75 4.52 4.78 2nluB1 MET 120 HB2 -0.10 0.01 -0.08 -0.04 2.15 1.94 2nluB1 MET 120 HB3 0.10 -0.01 -0.09 -0.04 2.03 1.99 2nluB1 MET 120 HG2 0.05 0.02 0.04 -0.04 2.63 2.70 2nluB1 MET 120 HG3 -0.07 0.00 0.06 -0.04 2.56 2.51 2nluB1 MET 120 HE3 -0.13 0.00 -0.00 -0.04 2.10 1.93 2nluB1 LYS 121 H 0.05 0.15 0.12 -0.55 8.42 8.18 2nluB1 LYS 121 HA 0.02 0.08 0.58 -0.75 4.32 4.25 2nluB1 LYS 121 HB2 0.02 0.00 0.19 -0.04 1.87 2.04 2nluB1 LYS 121 HB3 0.01 0.03 0.03 -0.04 1.79 1.81 2nluB1 LYS 121 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 2nluB1 LYS 121 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 2nluB1 LYS 121 HD2 0.01 -0.08 0.04 -0.04 1.69 1.62 2nluB1 LYS 121 HD3 0.00 0.00 0.09 -0.04 1.68 1.73 2nluB1 LYS 121 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 2nluB1 LYS 121 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 2nluB1 GLY 122 H -0.01 0.20 0.19 -0.55 8.43 8.25 2nluB1 GLY 122 HA2 -0.13 -0.01 0.32 -0.51 4.01 3.69 2nluB1 GLY 122 HA3 -0.24 0.17 0.74 -0.51 4.01 4.16 2nluB1 TYR 123 H 0.10 0.46 -0.39 -0.55 8.29 7.90 2nluB1 TYR 123 HA 0.16 0.21 0.87 -0.75 4.56 5.05 2nluB1 TYR 123 HB2 -0.04 -0.13 -0.04 -0.04 3.06 2.80 2nluB1 TYR 123 HB3 0.17 0.01 -0.11 -0.04 2.98 3.00 2nluB1 TYR 123 HD2 -0.55 -0.01 -0.27 -0.04 7.15 6.28 2nluB1 TYR 123 HE2 -0.36 0.00 -0.06 -0.04 6.85 6.39 2nluB1 PRO 124 HA -0.05 0.05 0.29 -0.51 4.44 4.21 2nluB1 PRO 124 HB2 0.17 -0.09 0.18 -0.04 2.28 2.50 2nluB1 PRO 124 HB3 0.08 0.03 0.07 -0.04 2.02 2.16 2nluB1 PRO 124 HG2 0.13 0.05 0.08 -0.04 2.03 2.25 2nluB1 PRO 124 HG3 0.08 0.04 0.04 -0.04 2.03 2.15 2nluB1 PRO 124 HD2 0.43 0.11 0.12 -0.04 3.68 4.30 2nluB1 PRO 124 HD3 0.15 0.25 0.13 -0.04 3.65 4.15 2nluB1 HIS 125 H 0.25 0.16 -0.01 -0.55 8.41 8.26 2nluB1 HIS 125 HA 0.24 0.29 0.68 -0.75 4.63 5.09 2nluB1 HIS 125 HB2 0.13 -0.05 0.09 -0.04 3.26 3.39 2nluB1 HIS 125 HB3 0.27 -0.02 -0.07 -0.04 3.20 3.34 2nluB1 HIS 125 HD2 0.10 0.01 -0.11 -0.04 6.97 6.93 2nluB1 HIS 125 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.64 2nluB1 TRP 126 H 0.36 0.86 0.17 -0.55 7.97 8.81 2nluB1 TRP 126 HA 0.02 0.21 0.95 -0.75 4.62 5.05 2nluB1 TRP 126 HB2 0.05 -0.08 -0.17 -0.04 3.23 2.99 2nluB1 TRP 126 HB3 -0.07 -0.00 -0.03 -0.04 3.23 3.08 2nluB1 TRP 126 HD1 -0.12 0.16 -0.07 -0.04 7.22 7.15 2nluB1 TRP 126 HE1 -0.05 -0.02 0.00 -0.04 10.20 10.09 2nluB1 TRP 126 HE3 0.23 -0.10 -0.16 -0.04 7.59 7.52 2nluB1 TRP 126 HZ2 0.05 -0.01 -0.00 -0.04 7.44 7.43 2nluB1 TRP 126 HZ3 0.22 0.01 0.00 -0.04 7.13 7.33 2nluB1 TRP 126 HH2 0.14 -0.01 -0.00 -0.04 7.19 7.28 2nluB1 PRO 127 HA -0.58 0.08 0.45 -0.51 4.44 3.88 2nluB1 PRO 127 HB2 -0.22 0.00 0.08 -0.04 2.28 2.10 2nluB1 PRO 127 HB3 -0.52 0.04 0.01 -0.04 2.02 1.51 2nluB1 PRO 127 HG2 -0.41 0.03 0.08 -0.04 2.03 1.69 2nluB1 PRO 127 HG3 -1.61 0.03 0.04 -0.04 2.03 0.45 2nluB1 PRO 127 HD2 -0.44 0.09 0.22 -0.04 3.68 3.51 2nluB1 PRO 127 HD3 -0.49 0.22 0.23 -0.04 3.65 3.57 2nluB1 ALA 128 H -0.09 0.83 0.51 -0.55 8.40 9.10 2nluB1 ALA 128 HA -0.03 0.12 0.79 -0.75 4.34 4.47 2nluB1 ALA 128 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 2nluB1 ARG 129 H -0.03 0.15 0.16 -0.55 8.46 8.18 2nluB1 ARG 129 HA -0.01 0.19 0.95 -0.75 4.34 4.71 2nluB1 ARG 129 HB2 -0.01 0.01 0.01 -0.04 1.90 1.87 2nluB1 ARG 129 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.77 2nluB1 ARG 129 HG2 -0.01 -0.01 -0.60 -0.04 1.67 1.01 2nluB1 ARG 129 HG3 -0.00 0.09 -0.01 -0.04 1.67 1.70 2nluB1 ARG 129 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 2nluB1 ARG 129 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.06 2nluB1 ILE 130 H -0.01 0.67 0.25 -0.55 8.25 8.62 2nluB1 ILE 130 HA -0.03 0.10 0.73 -0.75 4.18 4.22 2nluB1 ILE 130 HB -0.02 0.02 0.05 -0.04 1.89 1.91 2nluB1 ILE 130 HG12 -0.06 0.03 0.00 -0.04 1.49 1.43 2nluB1 ILE 130 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 2nluB1 ILE 130 HG23 0.03 0.06 0.04 -0.04 0.93 1.02 2nluB1 ILE 130 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 2nluB1 ASP 131 H -0.01 0.24 0.15 -0.55 8.40 8.23 2nluB1 ASP 131 HA -0.00 0.12 0.83 -0.75 4.63 4.83 2nluB1 ASP 131 HB2 -0.01 0.06 -0.17 -0.04 2.71 2.54 2nluB1 ASP 131 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.67 2nluB1 GLU 132 H 0.00 0.19 0.14 -0.55 8.60 8.39 2nluB1 GLU 132 HA 0.01 0.15 0.87 -0.75 4.29 4.55 2nluB1 GLU 132 HB2 0.02 0.03 -0.02 -0.04 2.09 2.08 2nluB1 GLU 132 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2nluB1 GLU 132 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2nluB1 GLU 132 HG3 0.01 0.01 -0.21 -0.04 2.34 2.10 2nluB1 MET 133 H 0.00 0.11 0.13 -0.55 8.47 8.16 2nluB1 MET 133 HA 0.00 0.23 0.56 -0.75 4.52 4.55 2nluB1 MET 133 HB2 -0.00 0.22 -0.19 -0.04 2.15 2.13 2nluB1 MET 133 HB3 -0.00 -0.23 0.14 -0.04 2.03 1.89 2nluB1 MET 133 HG2 -0.01 0.08 -0.06 -0.04 2.63 2.61 2nluB1 MET 133 HG3 -0.00 -0.23 -0.14 -0.04 2.56 2.15 2nluB1 MET 133 HE3 -0.00 0.05 0.04 -0.04 2.10 2.15 2nluB1 PRO 134 HA 0.00 0.09 0.32 -0.51 4.44 4.34 2nluB1 PRO 134 HB2 0.00 0.06 -0.00 -0.04 2.28 2.30 2nluB1 PRO 134 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 2nluB1 PRO 134 HG2 0.00 0.09 0.06 -0.04 2.03 2.14 2nluB1 PRO 134 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2nluB1 PRO 134 HD2 0.00 0.16 0.14 -0.04 3.68 3.93 2nluB1 PRO 134 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 2nluB1 GLU 135 H -0.00 -0.04 -0.78 -0.55 8.60 7.23 2nluB1 GLU 135 HA -0.01 0.14 0.87 -0.75 4.29 4.54 2nluB1 GLU 135 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.01 2nluB1 GLU 135 HB3 -0.01 0.02 0.14 -0.04 1.99 2.10 2nluB1 GLU 135 HG2 -0.00 0.06 -0.12 -0.04 2.34 2.23 2nluB1 GLU 135 HG3 -0.00 -0.12 -0.42 -0.04 2.34 1.75 2nluB1 ALA 136 H -0.00 0.42 -0.10 -0.55 8.40 8.17 2nluB1 ALA 136 HA -0.01 0.19 0.77 -0.75 4.34 4.54 2nluB1 ALA 136 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.28 2nluB1 ALA 137 H -0.00 0.24 0.24 -0.55 8.40 8.33 2nluB1 ALA 137 HA -0.01 0.17 0.65 -0.75 4.34 4.40 2nluB1 ALA 137 HB3 -0.00 -0.06 0.20 -0.04 1.41 1.51 2nluB1 VAL 138 H 0.00 -0.00 0.06 -0.55 8.24 7.75 2nluB1 VAL 138 HA 0.01 0.13 0.70 -0.75 4.13 4.22 2nluB1 VAL 138 HB 0.01 -0.09 0.09 -0.04 2.12 2.08 2nluB1 VAL 138 HG13 0.01 0.02 -0.20 -0.04 0.97 0.77 2nluB1 VAL 138 HG23 0.02 -0.00 0.00 -0.04 0.95 0.92 2nluB1 LYS 139 H 0.00 0.21 0.07 -0.55 8.42 8.14 2nluB1 LYS 139 HA -0.00 0.04 0.44 -0.75 4.32 4.05 2nluB1 LYS 139 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2nluB1 LYS 139 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.72 2nluB1 LYS 139 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2nluB1 LYS 139 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.31 2nluB1 LYS 139 HD2 -0.01 0.04 -0.11 -0.04 1.69 1.57 2nluB1 LYS 139 HD3 -0.01 -0.12 -0.60 -0.04 1.68 0.91 2nluB1 LYS 139 HE2 -0.00 -0.09 0.05 -0.04 2.99 2.91 2nluB1 LYS 139 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 2nluB1 SER 140 H -0.00 0.32 0.23 -0.55 8.46 8.46 2nluB1 SER 140 HA 0.01 0.20 0.71 -0.75 4.49 4.65 2nluB1 SER 140 HB2 0.01 -0.05 0.19 -0.04 3.95 4.06 2nluB1 SER 140 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 2nluB1 THR 141 H -0.01 0.05 -0.07 -0.55 8.28 7.70 2nluB1 THR 141 HA -0.02 0.08 0.43 -0.75 4.39 4.13 2nluB1 THR 141 HB -0.02 0.00 0.16 -0.04 4.32 4.42 2nluB1 THR 141 HG23 -0.03 -0.00 -0.09 -0.04 1.22 1.05 2nluB1 ALA 142 H -0.03 0.30 0.25 -0.55 8.40 8.37 2nluB1 ALA 142 HA -0.10 0.13 0.92 -0.75 4.34 4.54 2nluB1 ALA 142 HB3 -0.08 0.01 0.02 -0.04 1.41 1.33 2nluB1 ASN 143 H -0.14 0.16 0.06 -0.55 8.53 8.07 2nluB1 ASN 143 HA -0.08 0.19 0.83 -0.75 4.76 4.93 2nluB1 ASN 143 HB2 -0.08 -0.02 0.11 -0.04 2.88 2.85 2nluB1 ASN 143 HB3 -0.06 -0.00 -0.02 -0.04 2.79 2.67 2nluB1 ASN 143 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.92 2nluB1 ASN 143 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.61 2nluB1 LYS 144 H -0.16 0.12 0.15 -0.55 8.42 7.98 2nluB1 LYS 144 HA -0.13 0.20 0.78 -0.75 4.32 4.42 2nluB1 LYS 144 HB2 0.04 -0.03 -0.16 -0.04 1.87 1.68 2nluB1 LYS 144 HB3 0.10 0.04 -0.42 -0.04 1.79 1.47 2nluB1 LYS 144 HG2 -0.01 -0.01 -0.39 -0.04 1.46 1.02 2nluB1 LYS 144 HG3 -0.03 -0.11 -0.46 -0.04 1.46 0.83 2nluB1 LYS 144 HD2 0.03 -0.02 -0.15 -0.04 1.69 1.51 2nluB1 LYS 144 HD3 0.08 0.27 -0.31 -0.04 1.68 1.67 2nluB1 LYS 144 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 2nluB1 LYS 144 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2nluB1 TYR 145 H 0.08 0.66 0.27 -0.55 8.29 8.74 2nluB1 TYR 145 HA 0.10 0.21 0.91 -0.75 4.56 5.02 2nluB1 TYR 145 HB2 0.01 0.05 0.01 -0.04 3.06 3.09 2nluB1 TYR 145 HB3 0.01 -0.04 0.05 -0.04 2.98 2.95 2nluB1 TYR 145 HD2 0.02 0.01 -0.03 -0.04 7.15 7.10 2nluB1 TYR 145 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 2nluB1 GLN 146 H 0.16 0.17 0.07 -0.55 8.47 8.32 2nluB1 GLN 146 HA -0.48 0.13 0.59 -0.75 4.36 3.86 2nluB1 GLN 146 HB2 -0.08 0.01 0.02 -0.04 2.15 2.05 2nluB1 GLN 146 HB3 -0.03 -0.00 0.18 -0.04 2.02 2.13 2nluB1 GLN 146 HG2 -0.14 -0.01 -0.09 -0.04 2.40 2.11 2nluB1 GLN 146 HG3 -0.49 0.01 -0.14 -0.04 2.39 1.73 2nluB1 GLN 146 HE21 -0.12 -0.01 -0.06 -0.04 6.97 6.74 2nluB1 GLN 146 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.58 2nluB1 VAL 147 H -0.08 0.54 0.35 -0.55 8.24 8.50 2nluB1 VAL 147 HA -0.03 0.02 0.54 -0.75 4.13 3.92 2nluB1 VAL 147 HB 0.08 0.12 0.21 -0.04 2.12 2.49 2nluB1 VAL 147 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 2nluB1 VAL 147 HG23 0.04 0.00 -0.02 -0.04 0.95 0.94 2nluB1 PHE 148 H -0.02 0.17 0.22 -0.55 8.34 8.16 2nluB1 PHE 148 HA -0.06 0.21 1.05 -0.75 4.62 5.07 2nluB1 PHE 148 HB2 -0.14 0.03 -0.02 -0.04 3.15 2.99 2nluB1 PHE 148 HB3 -0.24 -0.03 0.09 -0.04 3.06 2.83 2nluB1 PHE 148 HD2 -0.15 -0.05 -0.20 -0.04 7.28 6.84 2nluB1 PHE 148 HE2 -0.14 -0.02 -0.20 -0.04 7.38 6.98 2nluB1 PHE 148 HZ -0.43 0.03 -0.12 -0.04 7.32 6.75 2nluB1 PHE 149 H -0.30 0.89 0.32 -0.55 8.34 8.70 2nluB1 PHE 149 HA -0.49 0.09 0.77 -0.75 4.62 4.24 2nluB1 PHE 149 HB2 -0.31 0.12 0.17 -0.04 3.15 3.08 2nluB1 PHE 149 HB3 -0.22 -0.20 -0.06 -0.04 3.06 2.54 2nluB1 PHE 149 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.00 2nluB1 PHE 149 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.25 2nluB1 PHE 149 HZ -0.02 0.04 -0.05 -0.04 7.32 7.25 2nluB1 PHE 150 H -0.54 0.18 0.17 -0.55 8.34 7.59 2nluB1 PHE 150 HA -0.21 0.16 0.33 -0.75 4.62 4.14 2nluB1 PHE 150 HB2 -0.07 -0.22 0.25 -0.04 3.15 3.08 2nluB1 PHE 150 HB3 -0.04 0.09 0.05 -0.04 3.06 3.12 2nluB1 PHE 150 HD2 -0.07 -0.03 0.06 -0.04 7.28 7.20 2nluB1 PHE 150 HE2 -0.07 0.00 0.02 -0.04 7.38 7.29 2nluB1 PHE 150 HZ -0.06 0.00 0.03 -0.04 7.32 7.25 2nluB1 GLY 151 H 0.21 0.09 0.12 -0.55 8.43 8.31 2nluB1 GLY 151 HA2 0.13 0.14 0.37 -0.51 4.01 4.14 2nluB1 GLY 151 HA3 0.12 0.05 0.33 -0.51 4.01 4.00 2nluB1 THR 152 H 0.15 -0.00 -0.16 -0.55 8.28 7.73 2nluB1 THR 152 HA 0.06 0.07 0.41 -0.75 4.39 4.18 2nluB1 THR 152 HB -0.01 -0.02 -0.12 -0.04 4.32 4.14 2nluB1 THR 152 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.07 2nluB1 HIS 153 H -0.04 -0.07 -0.99 -0.55 8.41 6.77 2nluB1 HIS 153 HA -0.31 0.23 0.36 -0.75 4.63 4.15 2nluB1 HIS 153 HB2 0.01 0.09 -0.20 -0.04 3.26 3.13 2nluB1 HIS 153 HB3 0.01 0.01 0.19 -0.04 3.20 3.37 2nluB1 HIS 153 HD2 0.20 -0.05 0.04 -0.04 6.97 7.12 2nluB1 HIS 153 HE1 0.13 -0.05 0.01 -0.04 7.75 7.80 2nluB1 GLU 154 H -0.30 0.12 -0.02 -0.55 8.60 7.86 2nluB1 GLU 154 HA 0.05 0.20 0.88 -0.75 4.29 4.66 2nluB1 GLU 154 HB2 -0.19 -0.13 -0.15 -0.04 2.09 1.59 2nluB1 GLU 154 HB3 -0.09 0.04 -0.10 -0.04 1.99 1.80 2nluB1 GLU 154 HG2 0.01 0.05 -0.02 -0.04 2.34 2.34 2nluB1 GLU 154 HG3 -0.03 0.24 -0.38 -0.04 2.34 2.14 2nluB1 THR 155 H 0.09 0.19 0.14 -0.55 8.28 8.15 2nluB1 THR 155 HA 0.16 0.23 1.02 -0.75 4.39 5.05 2nluB1 THR 155 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 2nluB1 THR 155 HG23 -0.18 0.00 -0.22 -0.04 1.22 0.78 2nluB1 ALA 156 H -0.01 0.93 0.31 -0.55 8.40 9.08 2nluB1 ALA 156 HA -0.00 0.13 0.84 -0.75 4.34 4.55 2nluB1 ALA 156 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.28 2nluB1 PHE 157 H 0.22 0.17 0.10 -0.55 8.34 8.27 2nluB1 PHE 157 HA 0.05 0.33 0.95 -0.75 4.62 5.20 2nluB1 PHE 157 HB2 0.01 -0.02 0.17 -0.04 3.15 3.27 2nluB1 PHE 157 HB3 0.00 -0.00 -0.05 -0.04 3.06 2.97 2nluB1 PHE 157 HD2 0.02 0.02 -0.16 -0.04 7.28 7.11 2nluB1 PHE 157 HE2 0.02 0.01 -0.09 -0.04 7.38 7.29 2nluB1 PHE 157 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2nluB1 LEU 158 H 0.10 0.42 0.34 -0.55 8.37 8.68 2nluB1 LEU 158 HA 0.07 0.16 0.93 -0.75 4.35 4.76 2nluB1 LEU 158 HB2 0.07 -0.01 0.02 -0.04 1.64 1.68 2nluB1 LEU 158 HB3 0.04 0.05 -0.02 -0.04 1.64 1.68 2nluB1 LEU 158 HG 0.10 -0.05 -0.44 -0.04 1.64 1.21 2nluB1 LEU 158 HD13 0.19 0.01 -0.08 -0.04 0.93 1.01 2nluB1 LEU 158 HD23 0.06 0.04 -0.10 -0.04 0.89 0.86 2nluB1 GLY 159 H 0.02 0.11 0.15 -0.55 8.43 8.16 2nluB1 GLY 159 HA2 -0.02 0.23 0.91 -0.51 4.01 4.63 2nluB1 GLY 159 HA3 -0.02 0.07 0.40 -0.51 4.01 3.96 2nluB1 PRO 160 HA -0.00 0.10 0.35 -0.51 4.44 4.38 2nluB1 PRO 160 HB2 -0.01 0.03 0.05 -0.04 2.28 2.32 2nluB1 PRO 160 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 2nluB1 PRO 160 HG2 0.00 0.08 0.12 -0.04 2.03 2.19 2nluB1 PRO 160 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 2nluB1 PRO 160 HD2 -0.03 0.07 0.27 -0.04 3.68 3.95 2nluB1 PRO 160 HD3 -0.05 0.37 0.33 -0.04 3.65 4.26 2nluB1 LYS 161 H -0.05 0.13 -0.22 -0.55 8.42 7.72 2nluB1 LYS 161 HA -0.09 0.19 0.44 -0.75 4.32 4.10 2nluB1 LYS 161 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 2nluB1 LYS 161 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2nluB1 LYS 161 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 2nluB1 LYS 161 HG3 -0.02 -0.10 -0.03 -0.04 1.46 1.26 2nluB1 LYS 161 HD2 -0.00 0.04 -0.43 -0.04 1.69 1.25 2nluB1 LYS 161 HD3 0.03 0.02 -0.07 -0.04 1.68 1.61 2nluB1 LYS 161 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2nluB1 LYS 161 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2nluB1 ASP 162 H -0.15 0.31 -0.55 -0.55 8.40 7.47 2nluB1 ASP 162 HA -0.23 0.20 0.81 -0.75 4.63 4.65 2nluB1 ASP 162 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.66 2nluB1 ASP 162 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.78 2nluB1 LEU 163 H -0.40 0.31 -0.32 -0.55 8.37 7.42 2nluB1 LEU 163 HA -0.22 0.11 0.90 -0.75 4.35 4.38 2nluB1 LEU 163 HB2 -0.08 0.04 -0.11 -0.04 1.64 1.45 2nluB1 LEU 163 HB3 -0.10 0.04 0.11 -0.04 1.64 1.65 2nluB1 LEU 163 HG -0.03 -0.00 -0.15 -0.04 1.64 1.42 2nluB1 LEU 163 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 2nluB1 LEU 163 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2nluB1 PHE 164 H 0.01 0.17 0.06 -0.55 8.34 8.02 2nluB1 PHE 164 HA 0.07 0.26 0.83 -0.75 4.62 5.02 2nluB1 PHE 164 HB2 0.05 -0.05 -0.04 -0.04 3.15 3.07 2nluB1 PHE 164 HB3 0.16 0.05 -0.07 -0.04 3.06 3.15 2nluB1 PHE 164 HD2 0.02 -0.00 -0.11 -0.04 7.28 7.15 2nluB1 PHE 164 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 2nluB1 PHE 164 HZ 0.04 0.02 -0.02 -0.04 7.32 7.31 2nluB1 PRO 165 HA 0.05 0.03 0.41 -0.51 4.44 4.42 2nluB1 PRO 165 HB2 0.04 -0.08 0.02 -0.04 2.28 2.22 2nluB1 PRO 165 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 2nluB1 PRO 165 HG2 0.07 0.06 0.07 -0.04 2.03 2.18 2nluB1 PRO 165 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 2nluB1 PRO 165 HD2 0.21 0.10 0.15 -0.04 3.68 4.10 2nluB1 PRO 165 HD3 0.14 0.30 0.28 -0.04 3.65 4.32 2nluB1 TYR 166 H -0.00 0.20 0.23 -0.55 8.29 8.17 2nluB1 TYR 166 HA 0.23 0.15 0.53 -0.75 4.56 4.72 2nluB1 TYR 166 HB2 0.14 -0.01 0.11 -0.04 3.06 3.26 2nluB1 TYR 166 HB3 0.12 0.11 0.10 -0.04 2.98 3.27 2nluB1 TYR 166 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 2nluB1 TYR 166 HE2 0.00 0.04 0.01 -0.04 6.85 6.86 2nluB1 GLU 167 H -0.47 0.08 -0.01 -0.55 8.60 7.66 2nluB1 GLU 167 HA -0.12 0.13 0.33 -0.75 4.29 3.87 2nluB1 GLU 167 HB2 -0.39 0.01 0.14 -0.04 2.09 1.80 2nluB1 GLU 167 HB3 -0.15 0.00 0.04 -0.04 1.99 1.84 2nluB1 GLU 167 HG2 -0.06 0.03 -0.06 -0.04 2.34 2.21 2nluB1 GLU 167 HG3 -0.09 0.03 0.09 -0.04 2.34 2.33 2nluB1 GLU 168 H -0.01 0.07 -0.55 -0.55 8.60 7.56 2nluB1 GLU 168 HA -0.00 0.24 0.82 -0.75 4.29 4.60 2nluB1 GLU 168 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 2nluB1 GLU 168 HB3 0.00 0.03 0.15 -0.04 1.99 2.14 2nluB1 GLU 168 HG2 -0.03 -0.12 -0.25 -0.04 2.34 1.90 2nluB1 GLU 168 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 2nluB1 SER 169 H 0.08 0.19 -0.23 -0.55 8.46 7.95 2nluB1 SER 169 HA -0.09 0.15 0.66 -0.75 4.49 4.45 2nluB1 SER 169 HB2 0.26 0.25 -0.03 -0.04 3.95 4.39 2nluB1 SER 169 HB3 -0.12 -0.05 0.06 -0.04 3.93 3.77 2nluB1 LYS 170 H 0.15 0.62 0.28 -0.55 8.42 8.92 2nluB1 LYS 170 HA 0.35 0.03 0.43 -0.75 4.32 4.38 2nluB1 LYS 170 HB2 0.15 -0.00 0.05 -0.04 1.87 2.03 2nluB1 LYS 170 HB3 0.36 0.01 0.15 -0.04 1.79 2.27 2nluB1 LYS 170 HG2 0.11 -0.01 0.09 -0.04 1.46 1.60 2nluB1 LYS 170 HG3 0.07 -0.00 -0.13 -0.04 1.46 1.36 2nluB1 LYS 170 HD2 0.13 0.00 -0.03 -0.04 1.69 1.75 2nluB1 LYS 170 HD3 0.28 -0.03 -0.06 -0.04 1.68 1.84 2nluB1 LYS 170 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 2nluB1 LYS 170 HE3 0.08 -0.00 0.02 -0.04 2.99 3.05 2nluB1 GLU 171 H -0.02 0.12 -0.43 -0.55 8.60 7.73 2nluB1 GLU 171 HA -0.00 0.10 0.31 -0.75 4.29 3.94 2nluB1 GLU 171 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 2nluB1 GLU 171 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2nluB1 GLU 171 HG2 -0.07 -0.12 -0.17 -0.04 2.34 1.95 2nluB1 GLU 171 HG3 -0.10 0.07 -0.21 -0.04 2.34 2.06 2nluB1 LYS 172 H -0.31 0.49 -0.43 -0.55 8.42 7.62 2nluB1 LYS 172 HA -0.15 0.16 0.64 -0.75 4.32 4.22 2nluB1 LYS 172 HB2 -0.28 -0.06 0.03 -0.04 1.87 1.52 2nluB1 LYS 172 HB3 -0.83 0.10 0.04 -0.04 1.79 1.06 2nluB1 LYS 172 HG2 -0.23 -0.00 0.03 -0.04 1.46 1.22 2nluB1 LYS 172 HG3 -0.14 -0.00 0.08 -0.04 1.46 1.35 2nluB1 LYS 172 HD2 -0.25 0.01 -0.01 -0.04 1.69 1.40 2nluB1 LYS 172 HD3 -0.10 -0.03 0.00 -0.04 1.68 1.51 2nluB1 LYS 172 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.84 2nluB1 LYS 172 HE3 -0.16 0.01 0.00 -0.04 2.99 2.80 2nluB1 PHE 173 H -0.15 0.27 -0.24 -0.55 8.34 7.67 2nluB1 PHE 173 HA 0.08 0.18 0.85 -0.75 4.62 4.98 2nluB1 PHE 173 HB2 0.10 0.01 0.05 -0.04 3.15 3.27 2nluB1 PHE 173 HB3 0.16 -0.06 0.07 -0.04 3.06 3.19 2nluB1 PHE 173 HD2 0.07 -0.01 -0.17 -0.04 7.28 7.13 2nluB1 PHE 173 HE2 -0.00 -0.01 -0.18 -0.04 7.38 7.15 2nluB1 PHE 173 HZ -0.14 -0.01 -0.10 -0.04 7.32 7.02 2nluB1 GLY 174 H 0.10 0.45 0.03 -0.55 8.43 8.47 2nluB1 GLY 174 HA2 0.11 -0.03 0.44 -0.51 4.01 4.03 2nluB1 GLY 174 HA3 0.07 0.01 0.34 -0.51 4.01 3.93 2nluB1 LYS 175 H 0.20 0.40 0.14 -0.55 8.42 8.61 2nluB1 LYS 175 HA 0.09 0.13 0.46 -0.75 4.32 4.25 2nluB1 LYS 175 HB2 0.08 0.12 -0.23 -0.04 1.87 1.80 2nluB1 LYS 175 HB3 0.14 -0.02 -0.01 -0.04 1.79 1.86 2nluB1 LYS 175 HG2 0.09 -0.08 -0.27 -0.04 1.46 1.16 2nluB1 LYS 175 HG3 0.06 0.03 -0.05 -0.04 1.46 1.47 2nluB1 LYS 175 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.62 2nluB1 LYS 175 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.57 2nluB1 LYS 175 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2nluB1 LYS 175 HE3 0.04 0.08 -0.10 -0.04 2.99 2.97 2nluB1 PRO 176 HA 0.12 0.00 0.38 -0.51 4.44 4.43 2nluB1 PRO 176 HB2 0.06 0.02 0.16 -0.04 2.28 2.48 2nluB1 PRO 176 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 2nluB1 PRO 176 HG2 0.06 0.04 0.05 -0.04 2.03 2.13 2nluB1 PRO 176 HG3 0.07 0.04 0.01 -0.04 2.03 2.10 2nluB1 PRO 176 HD2 0.07 0.11 0.07 -0.04 3.68 3.89 2nluB1 PRO 176 HD3 0.07 0.18 -0.05 -0.04 3.65 3.82 2nluB1 ASN 177 H 0.37 0.22 0.38 -0.55 8.53 8.96 2nluB1 ASN 177 HA 0.10 0.13 0.47 -0.75 4.76 4.71 2nluB1 ASN 177 HB2 0.11 0.19 0.17 -0.04 2.88 3.31 2nluB1 ASN 177 HB3 0.30 -0.08 0.12 -0.04 2.79 3.09 2nluB1 ASN 177 HD21 -0.09 0.02 0.04 -0.04 7.03 6.96 2nluB1 ASN 177 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2nluB1 LYS 178 H 0.06 0.18 0.12 -0.55 8.42 8.23 2nluB1 LYS 178 HA 0.05 0.19 0.40 -0.75 4.32 4.20 2nluB1 LYS 178 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 2nluB1 LYS 178 HB3 0.02 0.00 0.20 -0.04 1.79 1.98 2nluB1 LYS 178 HG2 0.03 0.06 -0.00 -0.04 1.46 1.50 2nluB1 LYS 178 HG3 0.03 0.00 0.05 -0.04 1.46 1.51 2nluB1 LYS 178 HD2 0.02 -0.01 0.04 -0.04 1.69 1.69 2nluB1 LYS 178 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2nluB1 LYS 178 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 2nluB1 LYS 178 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 2nluB1 ARG 179 H 0.12 0.12 -0.92 -0.55 8.46 7.22 2nluB1 ARG 179 HA 0.05 0.22 0.96 -0.75 4.34 4.81 2nluB1 ARG 179 HB2 0.13 -0.02 0.15 -0.04 1.90 2.12 2nluB1 ARG 179 HB3 0.08 -0.03 0.07 -0.04 1.80 1.88 2nluB1 ARG 179 HG2 0.03 -0.05 -0.10 -0.04 1.67 1.51 2nluB1 ARG 179 HG3 0.01 0.05 0.01 -0.04 1.67 1.70 2nluB1 ARG 179 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 2nluB1 ARG 179 HD3 0.03 -0.02 0.04 -0.04 3.22 3.22 2nluB1 LYS 180 H 0.05 0.33 0.05 -0.55 8.42 8.30 2nluB1 LYS 180 HA 0.04 0.09 0.20 -0.75 4.32 3.89 2nluB1 LYS 180 HB2 0.01 0.05 0.03 -0.04 1.87 1.91 2nluB1 LYS 180 HB3 0.01 0.09 0.09 -0.04 1.79 1.95 2nluB1 LYS 180 HG2 0.03 -0.05 0.11 -0.04 1.46 1.51 2nluB1 LYS 180 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 2nluB1 LYS 180 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2nluB1 LYS 180 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2nluB1 LYS 180 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2nluB1 LYS 180 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2nluB1 GLY 181 H 0.07 0.10 -0.32 -0.55 8.43 7.73 2nluB1 GLY 181 HA2 0.07 0.13 0.41 -0.51 4.01 4.11 2nluB1 GLY 181 HA3 0.09 0.09 0.24 -0.51 4.01 3.92 2nluB1 PHE 182 H 0.22 0.26 -0.11 -0.55 8.34 8.16 2nluB1 PHE 182 HA 0.07 0.05 0.53 -0.75 4.62 4.51 2nluB1 PHE 182 HB2 0.05 -0.01 0.10 -0.04 3.15 3.25 2nluB1 PHE 182 HB3 0.04 0.09 0.16 -0.04 3.06 3.31 2nluB1 PHE 182 HD2 0.05 -0.05 0.03 -0.04 7.28 7.27 2nluB1 PHE 182 HE2 0.04 0.11 0.07 -0.04 7.38 7.56 2nluB1 PHE 182 HZ 0.07 0.18 0.07 -0.04 7.32 7.60 2nluB1 SER 183 H 0.13 0.53 -0.10 -0.55 8.46 8.47 2nluB1 SER 183 HA -0.11 0.04 0.36 -0.75 4.49 4.03 2nluB1 SER 183 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 2nluB1 SER 183 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 2nluB1 GLU 184 H 0.02 0.70 -0.14 -0.55 8.60 8.63 2nluB1 GLU 184 HA 0.07 0.08 0.48 -0.75 4.29 4.16 2nluB1 GLU 184 HB2 0.02 0.12 0.14 -0.04 2.09 2.32 2nluB1 GLU 184 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 2nluB1 GLU 184 HG2 0.03 0.02 -0.00 -0.04 2.34 2.35 2nluB1 GLU 184 HG3 0.08 -0.04 0.02 -0.04 2.34 2.36 2nluB1 GLY 185 H 0.01 0.41 -0.19 -0.55 8.43 8.11 2nluB1 GLY 185 HA2 0.03 -0.01 0.52 -0.51 4.01 4.05 2nluB1 GLY 185 HA3 0.03 0.03 0.39 -0.51 4.01 3.96 2nluB1 LEU 186 H -0.26 0.72 -0.12 -0.55 8.37 8.17 2nluB1 LEU 186 HA -0.23 0.03 0.49 -0.75 4.35 3.89 2nluB1 LEU 186 HB2 -0.86 0.11 0.14 -0.04 1.64 0.98 2nluB1 LEU 186 HB3 -0.24 0.10 0.11 -0.04 1.64 1.56 2nluB1 LEU 186 HG -0.19 -0.02 0.02 -0.04 1.64 1.41 2nluB1 LEU 186 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.63 2nluB1 LEU 186 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.64 2nluB1 TRP 187 H 0.08 0.47 -0.26 -0.55 7.97 7.72 2nluB1 TRP 187 HA -0.11 0.00 0.50 -0.75 4.62 4.26 2nluB1 TRP 187 HB2 -0.08 0.05 0.15 -0.04 3.23 3.30 2nluB1 TRP 187 HB3 -0.09 0.13 0.22 -0.04 3.23 3.45 2nluB1 TRP 187 HD1 -0.07 0.03 -0.15 -0.04 7.22 6.98 2nluB1 TRP 187 HE1 -0.05 0.01 -0.05 -0.04 10.20 10.07 2nluB1 TRP 187 HE3 -0.06 0.01 0.02 -0.04 7.59 7.52 2nluB1 TRP 187 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.37 2nluB1 TRP 187 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.05 2nluB1 TRP 187 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 2nluB1 GLU 188 H 0.01 0.55 -0.17 -0.55 8.60 8.44 2nluB1 GLU 188 HA -0.23 0.03 0.32 -0.75 4.29 3.65 2nluB1 GLU 188 HB2 -0.21 0.13 0.22 -0.04 2.09 2.19 2nluB1 GLU 188 HB3 -0.48 -0.05 0.04 -0.04 1.99 1.47 2nluB1 GLU 188 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 2nluB1 GLU 188 HG3 0.05 0.25 0.06 -0.04 2.34 2.67 2nluB1 ILE 189 H -0.26 0.32 -0.44 -0.55 8.25 7.33 2nluB1 ILE 189 HA -0.35 0.10 0.81 -0.75 4.18 3.98 2nluB1 ILE 189 HB -0.24 0.04 0.16 -0.04 1.89 1.81 2nluB1 ILE 189 HG12 -0.22 -0.03 0.04 -0.04 1.49 1.24 2nluB1 ILE 189 HG13 -0.36 -0.06 0.05 -0.04 1.21 0.80 2nluB1 ILE 189 HG23 -0.33 0.02 -0.10 -0.04 0.93 0.48 2nluB1 ILE 189 HD13 -0.41 0.00 0.13 -0.04 0.88 0.56 2nluB1 GLU 190 H -0.33 0.46 0.00 -0.55 8.60 8.18 2nluB1 GLU 190 HA -0.27 -0.01 0.38 -0.75 4.29 3.63 2nluB1 GLU 190 HB2 -0.20 0.02 0.08 -0.04 2.09 1.95 2nluB1 GLU 190 HB3 -0.74 0.00 0.29 -0.04 1.99 1.51 2nluB1 GLU 190 HG2 -0.15 -0.05 -0.02 -0.04 2.34 2.08 2nluB1 GLU 190 HG3 -0.45 0.04 -0.20 -0.04 2.34 1.69 2nluB1 ASN 191 H -0.99 0.58 0.06 -0.55 8.53 7.63 2nluB1 ASN 191 HA -0.49 0.02 0.48 -0.75 4.76 4.02 2nluB1 ASN 191 HB2 -0.37 -0.03 0.08 -0.04 2.88 2.51 2nluB1 ASN 191 HB3 -1.27 -0.09 0.07 -0.04 2.79 1.46 2nluB1 ASN 191 HD21 -0.12 -0.08 -0.13 -0.04 7.03 6.67 2nluB1 ASN 191 HD22 -0.08 -0.07 -0.07 -0.04 7.74 7.48 2nluB1 ASN 192 H -0.39 -0.03 -1.00 -0.55 8.53 6.57 2nluB1 ASN 192 HA -0.24 0.03 0.36 -0.75 4.76 4.16 2nluB1 ASN 192 HB2 -0.15 0.04 -0.15 -0.04 2.88 2.59 2nluB1 ASN 192 HB3 -0.14 0.12 0.20 -0.04 2.79 2.93 2nluB1 ASN 192 HD21 -0.08 0.19 -0.14 -0.04 7.03 6.95 2nluB1 ASN 192 HD22 -0.04 -0.16 -0.02 -0.04 7.74 7.48 2nluB1 PRO 193 HA -0.14 -0.02 0.39 -0.51 4.44 4.16 2nluB1 PRO 193 HB2 -0.05 0.05 -0.11 -0.04 2.28 2.13 2nluB1 PRO 193 HB3 -0.12 -0.01 0.10 -0.04 2.02 1.94 2nluB1 PRO 193 HG2 -0.06 0.00 0.04 -0.04 2.03 1.98 2nluB1 PRO 193 HG3 -0.10 -0.01 0.07 -0.04 2.03 1.96 2nluB1 PRO 193 HD2 -0.16 0.07 0.25 -0.04 3.68 3.80 2nluB1 PRO 193 HD3 -0.30 0.21 0.19 -0.04 3.65 3.71 2nluB1 THR 194 H -0.06 0.04 0.12 -0.55 8.28 7.84 2nluB1 THR 194 HA -0.05 0.08 0.34 -0.75 4.39 4.00 2nluB1 THR 194 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 2nluB1 THR 194 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 2nluB1 VAL 195 H -0.06 0.20 0.21 -0.55 8.24 8.05 2nluB1 VAL 195 HA -0.01 0.04 0.63 -0.75 4.13 4.03 2nluB1 VAL 195 HB -0.08 0.04 0.20 -0.04 2.12 2.24 2nluB1 VAL 195 HG13 -0.01 -0.06 -0.07 -0.04 0.97 0.79 2nluB1 VAL 195 HG23 -0.04 0.06 0.04 -0.04 0.95 0.96 2nluB1 LYS 196 H 0.01 0.31 0.03 -0.55 8.42 8.21 2nluB1 LYS 196 HA 0.01 -0.07 0.42 -0.75 4.32 3.93 2nluB1 LYS 196 HB2 -0.01 0.13 -0.13 -0.04 1.87 1.83 2nluB1 LYS 196 HB3 0.00 0.06 0.10 -0.04 1.79 1.91 2nluB1 LYS 196 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 2nluB1 LYS 196 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2nluB1 LYS 196 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 2nluB1 LYS 196 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2nluB1 LYS 196 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2nluB1 LYS 196 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2nluB1 ALA 197 H 0.09 -0.06 0.01 -0.55 8.40 7.89 2nluB1 ALA 197 HA 0.04 0.25 0.75 -0.75 4.34 4.62 2nluB1 ALA 197 HB3 0.08 -0.00 0.10 -0.04 1.41 1.55 2nluB1 SER 198 H 0.09 0.01 -0.00 -0.55 8.46 8.02 2nluB1 SER 198 HA 0.03 0.27 0.77 -0.75 4.49 4.81 2nluB1 SER 198 HB2 0.01 0.05 0.15 -0.04 3.95 4.13 2nluB1 SER 198 HB3 0.01 0.09 -0.07 -0.04 3.93 3.92 2nluB1 GLY 199 H 0.04 0.19 -0.17 -0.55 8.43 7.94 2nluB1 GLY 199 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 2nluB1 GLY 199 HA3 0.05 0.19 0.69 -0.51 4.01 4.43 2nluB1 TYR 200 H 0.11 -0.18 -0.17 -0.55 8.29 7.50 2nluB1 TYR 200 HA -0.01 0.31 0.57 -0.75 4.56 4.69 2nluB1 TYR 200 HB2 -0.01 0.16 -0.31 -0.04 3.06 2.87 2nluB1 TYR 200 HB3 -0.01 -0.18 -0.04 -0.04 2.98 2.71 2nluB1 TYR 200 HD2 -0.01 -0.01 0.00 -0.04 7.15 7.10 2nluB1 TYR 200 HE2 -0.01 0.01 0.00 -0.04 6.85 6.82