============================================================================= 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 2 0.900 15.895 -9.296 -2.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fglB1 VAL 6 HA -0.04 -0.05 0.15 -0.75 4.13 3.43 1fglB1 VAL 6 HB -0.15 -0.02 -0.08 -0.04 2.12 1.83 1fglB1 VAL 6 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 1fglB1 VAL 6 HG23 0.02 -0.01 0.00 -0.04 0.95 0.93 1fglB1 HIS 7 H 0.11 0.20 0.10 -0.55 8.41 8.27 1fglB1 HIS 7 HA 0.00 0.08 0.93 -0.75 4.63 4.89 1fglB1 HIS 7 HB2 0.00 -0.01 0.14 -0.04 3.26 3.35 1fglB1 HIS 7 HB3 0.00 0.07 0.08 -0.04 3.20 3.31 1fglB1 HIS 7 HD2 0.00 -0.00 0.00 -0.04 6.97 6.92 1fglB1 HIS 7 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 1fglB1 ALA 8 H 0.05 0.08 0.09 -0.55 8.40 8.08 1fglB1 ALA 8 HA 0.03 0.12 0.56 -0.75 4.34 4.29 1fglB1 ALA 8 HB3 0.02 -0.01 0.08 -0.04 1.41 1.45 1fglB1 GLY 9 H 0.02 0.14 0.12 -0.55 8.43 8.16 1fglB1 GLY 9 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 1fglB1 GLY 9 HA3 0.02 0.25 0.84 -0.51 4.01 4.60 1fglB1 PRO 10 HA 0.01 0.03 0.60 -0.51 4.44 4.57 1fglB1 PRO 10 HB2 0.00 0.09 -0.01 -0.04 2.28 2.32 1fglB1 PRO 10 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1fglB1 PRO 10 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1fglB1 PRO 10 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 1fglB1 PRO 10 HD2 0.01 0.12 0.21 -0.04 3.68 3.97 1fglB1 PRO 10 HD3 0.01 0.10 0.13 -0.04 3.65 3.85 1fglB1 ILE 11 H 0.00 0.10 0.15 -0.55 8.25 7.95 1fglB1 ILE 11 HA 0.00 0.06 0.61 -0.75 4.18 4.10 1fglB1 ILE 11 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 1fglB1 ILE 11 HG12 0.01 -0.05 0.11 -0.04 1.49 1.51 1fglB1 ILE 11 HG13 0.01 0.01 0.04 -0.04 1.21 1.23 1fglB1 ILE 11 HG23 0.00 0.04 -0.00 -0.04 0.93 0.93 1fglB1 ILE 11 HD13 0.01 0.03 -0.06 -0.04 0.88 0.82 1fglB1 ALA 12 H -0.00 0.14 0.18 -0.55 8.40 8.18 1fglB1 ALA 12 HA -0.00 0.18 0.54 -0.75 4.34 4.31 1fglB1 ALA 12 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1fglB1 PRO 13 HA -0.00 0.12 0.47 -0.51 4.44 4.52 1fglB1 PRO 13 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 1fglB1 PRO 13 HB3 -0.00 0.05 0.08 -0.04 2.02 2.12 1fglB1 PRO 13 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1fglB1 PRO 13 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1fglB1 PRO 13 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1fglB1 PRO 13 HD3 -0.00 0.23 0.22 -0.04 3.65 4.05 1fglB1 GLY 14 H -0.00 0.09 -0.27 -0.55 8.43 7.70 1fglB1 GLY 14 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 1fglB1 GLY 14 HA3 -0.00 0.04 0.22 -0.51 4.01 3.76 1fglB1 GLN 15 H -0.00 0.24 -0.38 -0.55 8.47 7.78 1fglB1 GLN 15 HE21 0.01 0.10 0.01 -0.04 6.97 7.04 1fglB1 GLN 15 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 1fglB1 GLN 15 HA -0.00 0.13 0.45 -0.75 4.36 4.18 1fglB1 GLN 15 HB2 -0.00 0.12 0.12 -0.04 2.15 2.36 1fglB1 GLN 15 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1fglB1 GLN 15 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 1fglB1 GLN 15 HG3 -0.00 -0.10 0.00 -0.04 2.39 2.25 1fglB1 ARG 17 H -0.00 0.26 -0.09 -0.55 8.46 8.08 1fglB1 ARG 17 HA -0.00 -0.04 0.13 -0.75 4.34 3.67 1fglB1 ARG 17 HB2 -0.00 -0.05 0.04 -0.04 1.90 1.84 1fglB1 ARG 17 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.77 1fglB1 ARG 17 HG2 -0.00 -0.07 0.04 -0.04 1.67 1.60 1fglB1 ARG 17 HG3 -0.00 0.37 0.12 -0.04 1.67 2.12 1fglB1 ARG 17 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1fglB1 ARG 17 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12