============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sm3P1 SER 2 HA 0.00 -0.10 0.22 -0.75 4.49 3.86 1sm3P1 ALA 3 H 0.00 0.03 0.11 -0.55 8.40 7.99 1sm3P1 ALA 3 HA 0.00 0.16 0.58 -0.75 4.34 4.33 1sm3P1 ALA 3 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1sm3P1 PRO 4 HA 0.00 0.12 0.54 -0.51 4.44 4.59 1sm3P1 PRO 4 HB2 0.00 -0.04 0.13 -0.04 2.28 2.32 1sm3P1 PRO 4 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 1sm3P1 PRO 4 HG2 0.00 0.04 -0.23 -0.04 2.03 1.79 1sm3P1 PRO 4 HG3 0.00 0.04 0.00 -0.04 2.03 2.03 1sm3P1 PRO 4 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1sm3P1 PRO 4 HD3 0.00 0.19 0.15 -0.04 3.65 3.95 1sm3P1 ASP 5 H 0.00 0.13 0.10 -0.55 8.40 8.09 1sm3P1 ASP 5 HA 0.00 0.09 0.54 -0.75 4.63 4.51 1sm3P1 ASP 5 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1sm3P1 ASP 5 HB3 0.00 0.02 0.22 -0.04 2.70 2.89 1sm3P1 THR 6 H 0.00 0.23 0.17 -0.55 8.28 8.13 1sm3P1 THR 6 HA 0.00 0.19 0.63 -0.75 4.39 4.46 1sm3P1 THR 6 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1sm3P1 THR 6 HG23 0.00 0.05 -0.14 -0.04 1.22 1.09 1sm3P1 ARG 7 H 0.00 -0.01 -0.33 -0.55 8.46 7.57 1sm3P1 ARG 7 HA 0.00 0.10 0.48 -0.75 4.34 4.17 1sm3P1 ARG 7 HB2 0.00 -0.06 0.05 -0.04 1.90 1.85 1sm3P1 ARG 7 HB3 0.00 -0.05 0.01 -0.04 1.80 1.72 1sm3P1 ARG 7 HG2 0.00 0.29 -0.29 -0.04 1.67 1.62 1sm3P1 ARG 7 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1sm3P1 ARG 7 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.06 1sm3P1 ARG 7 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 1sm3P1 PRO 8 HA 0.00 -0.01 0.53 -0.51 4.44 4.46 1sm3P1 PRO 8 HB2 0.00 0.02 0.05 -0.04 2.28 2.32 1sm3P1 PRO 8 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1sm3P1 PRO 8 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1sm3P1 PRO 8 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1sm3P1 PRO 8 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1sm3P1 PRO 8 HD3 0.00 0.11 0.25 -0.04 3.65 3.97 1sm3P1 ALA 9 H 0.00 0.05 0.17 -0.55 8.40 8.07 1sm3P1 ALA 9 HA 0.00 0.07 0.42 -0.75 4.34 4.07 1sm3P1 ALA 9 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1sm3P1 PRO 10 HA 0.00 0.14 0.37 -0.51 4.44 4.44 1sm3P1 PRO 10 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1sm3P1 PRO 10 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1sm3P1 PRO 10 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1sm3P1 PRO 10 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1sm3P1 PRO 10 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1sm3P1 PRO 10 HD3 0.00 0.18 0.08 -0.04 3.65 3.86