============================================================================= 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 ============================================================================= 1mt8P1 ALA 2 HA 0.00 -0.06 0.19 -0.75 4.34 3.71 1mt8P1 ALA 2 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1mt8P1 ARG 3 H 0.00 0.15 0.11 -0.55 8.46 8.16 1mt8P1 ARG 3 HA 0.00 0.23 0.99 -0.75 4.34 4.80 1mt8P1 ARG 3 HB2 0.00 -0.03 0.07 -0.04 1.90 1.90 1mt8P1 ARG 3 HB3 0.00 -0.02 -0.08 -0.04 1.80 1.66 1mt8P1 ARG 3 HG2 0.00 0.00 -0.35 -0.04 1.67 1.28 1mt8P1 ARG 3 HG3 0.00 -0.02 -0.06 -0.04 1.67 1.55 1mt8P1 ARG 3 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1mt8P1 ARG 3 HD3 0.00 0.10 0.03 -0.04 3.22 3.31 1mt8P1 VAL 4 H 0.00 0.29 0.02 -0.55 8.24 8.01 1mt8P1 VAL 4 HA 0.00 0.14 0.79 -0.75 4.13 4.31 1mt8P1 VAL 4 HB 0.00 0.03 0.20 -0.04 2.12 2.31 1mt8P1 VAL 4 HG13 0.00 -0.02 -0.00 -0.04 0.97 0.90 1mt8P1 VAL 4 HG23 0.00 0.02 -0.16 -0.04 0.95 0.76 1mt8P1 LEU 5 H 0.00 0.20 -0.09 -0.55 8.37 7.93 1mt8P1 LEU 5 HA 0.00 0.23 0.73 -0.75 4.35 4.56 1mt8P1 LEU 5 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 1mt8P1 LEU 5 HB3 0.00 0.03 0.11 -0.04 1.64 1.75 1mt8P1 LEU 5 HG 0.00 -0.10 -0.20 -0.04 1.64 1.30 1mt8P1 LEU 5 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1mt8P1 LEU 5 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 1mt8P1 ALA 6 H 0.00 0.26 -0.39 -0.55 8.40 7.73 1mt8P1 ALA 6 HA 0.00 0.04 0.47 -0.75 4.34 4.10 1mt8P1 ALA 6 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1mt8P1 GLU 7 H 0.00 0.22 0.19 -0.55 8.60 8.46 1mt8P1 GLU 7 HA 0.00 0.10 0.63 -0.75 4.29 4.27 1mt8P1 GLU 7 HB2 0.00 0.13 -0.29 -0.04 2.09 1.89 1mt8P1 GLU 7 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 1mt8P1 GLU 7 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1mt8P1 GLU 7 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 1mt8P1 ALA 8 H 0.00 0.36 0.19 -0.55 8.40 8.41 1mt8P1 ALA 8 HA 0.00 0.08 0.62 -0.75 4.34 4.28 1mt8P1 ALA 8 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 1mt8P1 MET 9 H 0.00 0.10 0.05 -0.55 8.47 8.07 1mt8P1 MET 9 HA 0.00 0.22 0.56 -0.75 4.52 4.55 1mt8P1 MET 9 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 1mt8P1 MET 9 HB3 0.00 0.01 0.10 -0.04 2.03 2.10 1mt8P1 MET 9 HG2 0.00 0.00 0.04 -0.04 2.63 2.64 1mt8P1 MET 9 HG3 0.00 0.03 0.06 -0.04 2.56 2.61 1mt8P1 MET 9 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07