============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 15.969 21.333 52.975 -99.200 -91.000 HIS 8 0.900 21.119 17.296 55.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tmcC1 GLU 1 HA 0.00 -0.11 0.21 -0.75 4.29 3.64 1tmcC1 GLU 1 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 1tmcC1 GLU 1 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1tmcC1 GLU 1 HG2 0.00 -0.05 -0.05 -0.04 2.34 2.21 1tmcC1 GLU 1 HG3 0.00 0.18 -0.25 -0.04 2.34 2.23 1tmcC1 VAL 2 H -0.00 0.02 0.07 -0.55 8.24 7.78 1tmcC1 VAL 2 HA -0.01 0.04 0.47 -0.75 4.13 3.88 1tmcC1 VAL 2 HB -0.01 0.02 0.07 -0.04 2.12 2.16 1tmcC1 VAL 2 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1tmcC1 VAL 2 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1tmcC1 ALA 3 H -0.01 0.02 0.15 -0.55 8.40 8.01 1tmcC1 ALA 3 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1tmcC1 ALA 3 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1tmcC1 PRO 4 HA -0.01 0.09 0.50 -0.51 4.44 4.51 1tmcC1 PRO 4 HB2 0.07 0.09 0.01 -0.04 2.28 2.41 1tmcC1 PRO 4 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 1tmcC1 PRO 4 HG2 0.04 -0.00 0.03 -0.04 2.03 2.05 1tmcC1 PRO 4 HG3 0.06 0.01 0.06 -0.04 2.03 2.12 1tmcC1 PRO 4 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1tmcC1 PRO 4 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1tmcC1 PRO 5 HA -0.18 0.04 0.47 -0.51 4.44 4.26 1tmcC1 PRO 5 HB2 -0.38 0.08 -0.08 -0.04 2.28 1.86 1tmcC1 PRO 5 HB3 -0.16 0.02 0.08 -0.04 2.02 1.91 1tmcC1 PRO 5 HG2 -0.77 -0.01 0.03 -0.04 2.03 1.24 1tmcC1 PRO 5 HG3 -0.11 0.02 0.04 -0.04 2.03 1.95 1tmcC1 PRO 5 HD2 -0.02 0.05 0.20 -0.04 3.68 3.86 1tmcC1 PRO 5 HD3 -0.06 0.15 0.16 -0.04 3.65 3.85 1tmcC1 GLU 6 H -0.17 0.11 0.13 -0.55 8.60 8.12 1tmcC1 GLU 6 HA -0.11 0.04 0.59 -0.75 4.29 4.06 1tmcC1 GLU 6 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 1tmcC1 GLU 6 HB3 -0.06 -0.01 0.14 -0.04 1.99 2.02 1tmcC1 GLU 6 HG2 0.03 0.02 0.00 -0.04 2.34 2.34 1tmcC1 GLU 6 HG3 0.03 0.07 -0.23 -0.04 2.34 2.17 1tmcC1 TYR 7 H 0.00 0.12 0.18 -0.55 8.29 8.04 1tmcC1 TYR 7 HA -0.08 0.18 0.69 -0.75 4.56 4.59 1tmcC1 TYR 7 HB2 -0.38 -0.03 0.03 -0.04 3.06 2.64 1tmcC1 TYR 7 HB3 -0.19 -0.02 0.07 -0.04 2.98 2.80 1tmcC1 TYR 7 HD2 -0.05 -0.05 0.01 -0.04 7.15 7.02 1tmcC1 TYR 7 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.74 1tmcC1 HIS 8 H 0.09 0.01 -0.00 -0.55 8.41 7.96 1tmcC1 HIS 8 HA 0.06 0.08 0.71 -0.75 4.63 4.73 1tmcC1 HIS 8 HB2 0.04 -0.03 0.11 -0.04 3.26 3.34 1tmcC1 HIS 8 HB3 0.03 0.10 0.02 -0.04 3.20 3.31 1tmcC1 HIS 8 HD2 0.03 0.03 -0.01 -0.04 6.97 6.99 1tmcC1 HIS 8 HE1 0.08 0.02 0.01 -0.04 7.75 7.82 1tmcC1 ARG 9 H 0.07 0.12 0.16 -0.55 8.46 8.27 1tmcC1 ARG 9 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1tmcC1 ARG 9 HB2 0.04 -0.02 0.06 -0.04 1.90 1.93 1tmcC1 ARG 9 HB3 0.02 0.07 0.02 -0.04 1.80 1.88 1tmcC1 ARG 9 HG2 0.02 0.01 -0.00 -0.04 1.67 1.65 1tmcC1 ARG 9 HG3 0.03 0.04 0.09 -0.04 1.67 1.78 1tmcC1 ARG 9 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1tmcC1 ARG 9 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 1tmcC1 LYS 10 H 0.02 0.07 0.06 -0.55 8.42 8.02 1tmcC1 LYS 10 HA 0.02 0.18 0.40 -0.75 4.32 4.18 1tmcC1 LYS 10 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1tmcC1 LYS 10 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1tmcC1 LYS 10 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1tmcC1 LYS 10 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1tmcC1 LYS 10 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1tmcC1 LYS 10 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1tmcC1 LYS 10 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 1tmcC1 LYS 10 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97