============================================================================= 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 44.672 65.400 -0.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vadP1 SER 1 HA 0.01 -0.12 0.22 -0.75 4.49 3.85 1vadP1 SER 1 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1vadP1 SER 1 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 1vadP1 ARG 2 H 0.01 0.03 0.08 -0.55 8.46 8.02 1vadP1 ARG 2 HA 0.02 0.09 0.56 -0.75 4.34 4.26 1vadP1 ARG 2 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1vadP1 ARG 2 HB3 0.03 0.16 0.00 -0.04 1.80 1.96 1vadP1 ARG 2 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1vadP1 ARG 2 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1vadP1 ARG 2 HD2 0.02 -0.12 0.14 -0.04 3.22 3.22 1vadP1 ARG 2 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1vadP1 ASP 3 H 0.03 0.06 0.17 -0.55 8.40 8.12 1vadP1 ASP 3 HA 0.06 0.13 0.55 -0.75 4.63 4.62 1vadP1 ASP 3 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 1vadP1 ASP 3 HB3 0.02 -0.04 0.09 -0.04 2.70 2.72 1vadP1 HIS 4 H -0.09 0.30 0.19 -0.55 8.41 8.26 1vadP1 HIS 4 HA 0.00 0.09 0.66 -0.75 4.63 4.62 1vadP1 HIS 4 HB2 0.00 -0.07 0.07 -0.04 3.26 3.22 1vadP1 HIS 4 HB3 0.00 0.11 -0.31 -0.04 3.20 2.96 1vadP1 HIS 4 HD2 0.00 0.10 -0.03 -0.04 6.97 6.99 1vadP1 HIS 4 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 1vadP1 SER 5 H 0.09 0.14 0.14 -0.55 8.46 8.28 1vadP1 SER 5 HA 0.01 0.04 0.31 -0.75 4.49 4.10 1vadP1 SER 5 HB2 -0.27 0.21 0.21 -0.04 3.95 4.06 1vadP1 SER 5 HB3 -0.05 -0.00 0.20 -0.04 3.93 4.03 1vadP1 ARG 6 H -0.01 -0.03 -0.15 -0.55 8.46 7.72 1vadP1 ARG 6 HA -0.04 0.09 0.41 -0.75 4.34 4.05 1vadP1 ARG 6 HB2 -0.01 0.10 -0.02 -0.04 1.90 1.92 1vadP1 ARG 6 HB3 -0.02 -0.04 -0.08 -0.04 1.80 1.63 1vadP1 ARG 6 HG2 0.01 -0.13 0.00 -0.04 1.67 1.51 1vadP1 ARG 6 HG3 -0.00 0.06 -0.21 -0.04 1.67 1.48 1vadP1 ARG 6 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 1vadP1 ARG 6 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 1vadP1 THR 7 H -0.02 0.06 0.14 -0.55 8.28 7.91 1vadP1 THR 7 HA -0.01 0.08 0.44 -0.75 4.39 4.14 1vadP1 THR 7 HB -0.01 -0.04 0.10 -0.04 4.32 4.33 1vadP1 THR 7 HG23 -0.01 0.06 0.05 -0.04 1.22 1.28 1vadP1 PRO 8 HA -0.00 0.06 0.51 -0.51 4.44 4.49 1vadP1 PRO 8 HB2 -0.00 0.11 -0.03 -0.04 2.28 2.32 1vadP1 PRO 8 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 1vadP1 PRO 8 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1vadP1 PRO 8 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1vadP1 PRO 8 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 1vadP1 PRO 8 HD3 -0.00 0.12 0.23 -0.04 3.65 3.95 1vadP1 MET 9 H -0.00 0.06 0.04 -0.55 8.47 8.02 1vadP1 MET 9 HA -0.00 0.22 0.45 -0.75 4.52 4.43 1vadP1 MET 9 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 1vadP1 MET 9 HB3 -0.00 0.02 0.06 -0.04 2.03 2.06 1vadP1 MET 9 HG2 -0.00 0.07 -0.08 -0.04 2.63 2.57 1vadP1 MET 9 HG3 -0.00 -0.02 -0.02 -0.04 2.56 2.48 1vadP1 MET 9 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07