============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 16 0.900 13.708 15.126 -9.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npqB1 ARG 115 HA 0.00 -0.02 0.21 -0.75 4.34 3.77 1npqB1 ARG 115 HB2 0.00 0.01 -0.06 -0.04 1.90 1.80 1npqB1 ARG 115 HB3 0.00 0.00 0.05 -0.04 1.80 1.81 1npqB1 ARG 115 HG2 -0.00 -0.08 0.11 -0.04 1.67 1.66 1npqB1 ARG 115 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.64 1npqB1 ARG 115 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1npqB1 ARG 115 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1npqB1 MET 116 H -0.00 0.09 0.05 -0.55 8.47 8.07 1npqB1 MET 116 HA -0.00 0.08 0.31 -0.75 4.52 4.16 1npqB1 MET 116 HB2 -0.00 0.03 0.15 -0.04 2.15 2.29 1npqB1 MET 116 HB3 -0.00 -0.01 0.07 -0.04 2.03 2.06 1npqB1 MET 116 HG2 -0.00 -0.02 0.16 -0.04 2.63 2.73 1npqB1 MET 116 HG3 -0.00 0.04 0.07 -0.04 2.56 2.63 1npqB1 MET 116 HE3 -0.00 -0.00 0.07 -0.04 2.10 2.12 1npqB1 SER 117 H -0.00 0.10 0.13 -0.55 8.46 8.14 1npqB1 SER 117 HA -0.00 0.02 0.41 -0.75 4.49 4.17 1npqB1 SER 117 HB2 -0.00 0.23 -0.09 -0.04 3.95 4.04 1npqB1 SER 117 HB3 -0.00 -0.09 0.16 -0.04 3.93 3.96 1npqB1 ALA 118 H -0.00 0.17 0.24 -0.55 8.40 8.27 1npqB1 ALA 118 HA -0.00 -0.01 0.43 -0.75 4.34 4.01 1npqB1 ALA 118 HB3 -0.00 0.13 0.00 -0.04 1.41 1.50 1npqB1 ASP 119 H -0.00 0.23 -1.24 -0.55 8.40 6.84 1npqB1 ASP 119 HA -0.00 0.09 0.28 -0.75 4.63 4.25 1npqB1 ASP 119 HB2 -0.00 0.08 0.05 -0.04 2.71 2.80 1npqB1 ASP 119 HB3 -0.00 -0.04 -0.04 -0.04 2.70 2.57 1npqB1 ALA 120 H -0.00 -0.03 -0.64 -0.55 8.40 7.18 1npqB1 ALA 120 HA -0.00 0.14 0.34 -0.75 4.34 4.07 1npqB1 ALA 120 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1npqB1 MET 121 H -0.00 0.07 -0.02 -0.55 8.47 7.98 1npqB1 MET 121 HA -0.00 0.06 0.42 -0.75 4.52 4.24 1npqB1 MET 121 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 1npqB1 MET 121 HB3 0.00 0.07 0.17 -0.04 2.03 2.22 1npqB1 MET 121 HG2 0.00 -0.01 -0.11 -0.04 2.63 2.47 1npqB1 MET 121 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 1npqB1 MET 121 HE3 0.00 0.01 -0.11 -0.04 2.10 1.96 1npqB1 LEU 122 H -0.00 0.76 -0.20 -0.55 8.37 8.39 1npqB1 LEU 122 HA 0.00 0.03 0.38 -0.75 4.35 4.01 1npqB1 LEU 122 HB2 -0.00 -0.04 -0.00 -0.04 1.64 1.56 1npqB1 LEU 122 HB3 -0.00 -0.01 -0.06 -0.04 1.64 1.53 1npqB1 LEU 122 HG 0.00 -0.01 -0.01 -0.04 1.64 1.57 1npqB1 LEU 122 HD13 -0.00 -0.05 -0.12 -0.04 0.93 0.72 1npqB1 LEU 122 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1npqB1 ARG 123 H -0.00 0.54 -0.33 -0.55 8.46 8.12 1npqB1 ARG 123 HA -0.00 0.02 0.63 -0.75 4.34 4.23 1npqB1 ARG 123 HB2 -0.00 -0.00 0.13 -0.04 1.90 1.98 1npqB1 ARG 123 HB3 -0.00 0.00 0.11 -0.04 1.80 1.87 1npqB1 ARG 123 HG2 -0.01 0.03 0.18 -0.04 1.67 1.83 1npqB1 ARG 123 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 1npqB1 ARG 123 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1npqB1 ARG 123 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1npqB1 ALA 124 H -0.00 0.26 -0.78 -0.55 8.40 7.33 1npqB1 ALA 124 HA -0.00 0.06 0.54 -0.75 4.34 4.19 1npqB1 ALA 124 HB3 0.00 0.00 0.17 -0.04 1.41 1.54 1npqB1 LEU 125 H 0.00 0.20 0.13 -0.55 8.37 8.15 1npqB1 LEU 125 HA 0.00 0.05 0.48 -0.75 4.35 4.13 1npqB1 LEU 125 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 1npqB1 LEU 125 HB3 0.01 0.01 0.14 -0.04 1.64 1.75 1npqB1 LEU 125 HG 0.00 -0.07 0.11 -0.04 1.64 1.65 1npqB1 LEU 125 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1npqB1 LEU 125 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 1npqB1 LEU 126 H 0.00 0.01 -0.43 -0.55 8.37 7.40 1npqB1 LEU 126 HA -0.00 0.05 0.26 -0.75 4.35 3.90 1npqB1 LEU 126 HB2 -0.00 0.22 -0.36 -0.04 1.64 1.46 1npqB1 LEU 126 HB3 -0.01 -0.22 0.02 -0.04 1.64 1.39 1npqB1 LEU 126 HG -0.01 0.20 -0.41 -0.04 1.64 1.39 1npqB1 LEU 126 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1npqB1 LEU 126 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 1npqB1 GLY 127 H 0.00 0.03 0.01 -0.55 8.43 7.92 1npqB1 GLY 127 HA2 0.01 0.24 0.83 -0.51 4.01 4.58 1npqB1 GLY 127 HA3 0.01 -0.08 0.38 -0.51 4.01 3.80 1npqB1 SER 128 H 0.02 0.15 0.12 -0.55 8.46 8.20 1npqB1 SER 128 HA 0.09 0.21 0.90 -0.75 4.49 4.94 1npqB1 SER 128 HB2 0.05 -0.01 -0.08 -0.04 3.95 3.87 1npqB1 SER 128 HB3 0.06 -0.03 0.07 -0.04 3.93 4.00 1npqB1 LYS 129 H -0.04 0.28 0.01 -0.55 8.42 8.11 1npqB1 LYS 129 HA -0.03 0.14 0.87 -0.75 4.32 4.54 1npqB1 LYS 129 HB2 -0.12 0.03 0.04 -0.04 1.87 1.77 1npqB1 LYS 129 HB3 -0.13 0.01 0.04 -0.04 1.79 1.66 1npqB1 LYS 129 HG2 -0.04 -0.00 -0.01 -0.04 1.46 1.37 1npqB1 LYS 129 HG3 -0.03 0.12 -0.18 -0.04 1.46 1.33 1npqB1 LYS 129 HD2 -0.03 -0.05 -0.14 -0.04 1.69 1.42 1npqB1 LYS 129 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 1npqB1 LYS 129 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1npqB1 LYS 129 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1npqB1 HIS 130 H 0.05 0.21 -0.10 -0.55 8.41 8.03 1npqB1 HIS 130 HA 0.00 0.15 0.67 -0.75 4.63 4.70 1npqB1 HIS 130 HB2 0.00 -0.02 0.06 -0.04 3.26 3.26 1npqB1 HIS 130 HB3 0.00 0.01 0.06 -0.04 3.20 3.23 1npqB1 HIS 130 HD2 0.00 -0.03 0.04 -0.04 6.97 6.94 1npqB1 HIS 130 HE1 0.00 0.03 -0.01 -0.04 7.75 7.72 1npqB1 LYS 131 H 0.01 0.23 -0.04 -0.55 8.42 8.06 1npqB1 LYS 131 HA 0.03 0.27 0.76 -0.75 4.32 4.64 1npqB1 LYS 131 HB2 0.00 0.01 0.05 -0.04 1.87 1.88 1npqB1 LYS 131 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 1npqB1 LYS 131 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 1npqB1 LYS 131 HG3 0.01 -0.07 -0.15 -0.04 1.46 1.21 1npqB1 LYS 131 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1npqB1 LYS 131 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1npqB1 LYS 131 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1npqB1 LYS 131 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97