============================================================================= 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 4 0.900 44.179 64.261 -0.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g7pP1 SER 1 HA 0.00 -0.11 0.22 -0.75 4.49 3.85 1g7pP1 SER 1 HB2 0.00 -0.04 0.04 -0.04 3.95 3.92 1g7pP1 SER 1 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1g7pP1 ARG 2 H 0.01 0.03 0.09 -0.55 8.46 8.03 1g7pP1 ARG 2 HA 0.02 0.07 0.55 -0.75 4.34 4.23 1g7pP1 ARG 2 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 1g7pP1 ARG 2 HB3 0.03 0.16 0.06 -0.04 1.80 2.01 1g7pP1 ARG 2 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1g7pP1 ARG 2 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1g7pP1 ARG 2 HD2 0.02 -0.02 0.09 -0.04 3.22 3.27 1g7pP1 ARG 2 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 1g7pP1 ASP 3 H 0.04 0.04 0.17 -0.55 8.40 8.11 1g7pP1 ASP 3 HA 0.11 0.13 0.53 -0.75 4.63 4.65 1g7pP1 ASP 3 HB2 0.02 0.03 0.11 -0.04 2.71 2.84 1g7pP1 ASP 3 HB3 0.03 -0.04 0.05 -0.04 2.70 2.69 1g7pP1 HIS 4 H -0.06 0.31 0.18 -0.55 8.41 8.29 1g7pP1 HIS 4 HA 0.00 0.05 0.46 -0.75 4.63 4.39 1g7pP1 HIS 4 HB2 0.00 -0.09 0.11 -0.04 3.26 3.24 1g7pP1 HIS 4 HB3 0.00 0.17 -0.23 -0.04 3.20 3.10 1g7pP1 HIS 4 HD2 0.00 -0.03 -0.12 -0.04 6.97 6.78 1g7pP1 HIS 4 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1g7pP1 SER 5 H 0.07 0.13 0.13 -0.55 8.46 8.25 1g7pP1 SER 5 HA -0.00 0.04 0.33 -0.75 4.49 4.11 1g7pP1 SER 5 HB2 -0.27 0.20 0.04 -0.04 3.95 3.87 1g7pP1 SER 5 HB3 -0.07 0.01 0.20 -0.04 3.93 4.03 1g7pP1 ARG 6 H -0.01 -0.04 -0.14 -0.55 8.46 7.72 1g7pP1 ARG 6 HA -0.04 0.12 0.45 -0.75 4.34 4.12 1g7pP1 ARG 6 HB2 -0.01 -0.04 -0.08 -0.04 1.90 1.73 1g7pP1 ARG 6 HB3 -0.00 -0.03 -0.07 -0.04 1.80 1.65 1g7pP1 ARG 6 HG2 -0.01 -0.11 0.10 -0.04 1.67 1.60 1g7pP1 ARG 6 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 1g7pP1 ARG 6 HD2 -0.01 0.45 -0.29 -0.04 3.22 3.33 1g7pP1 ARG 6 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1g7pP1 THR 7 H -0.02 0.09 0.13 -0.55 8.28 7.93 1g7pP1 THR 7 HA -0.01 0.12 0.56 -0.75 4.39 4.31 1g7pP1 THR 7 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 1g7pP1 THR 7 HG23 -0.01 0.05 -0.00 -0.04 1.22 1.22 1g7pP1 PRO 8 HA -0.00 0.04 0.39 -0.51 4.44 4.36 1g7pP1 PRO 8 HB2 -0.00 -0.03 0.00 -0.04 2.28 2.21 1g7pP1 PRO 8 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1g7pP1 PRO 8 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 1g7pP1 PRO 8 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1g7pP1 PRO 8 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 1g7pP1 PRO 8 HD3 -0.00 0.19 0.21 -0.04 3.65 4.00 1g7pP1 MET 9 H -0.00 0.10 0.05 -0.55 8.47 8.08 1g7pP1 MET 9 HA -0.00 0.18 0.32 -0.75 4.52 4.26 1g7pP1 MET 9 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1g7pP1 MET 9 HB3 -0.00 0.02 0.07 -0.04 2.03 2.08 1g7pP1 MET 9 HG2 -0.00 0.04 -0.00 -0.04 2.63 2.63 1g7pP1 MET 9 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.53 1g7pP1 MET 9 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06