============================================================================= 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. TYR 17 0.840 -7.561 -2.746 0.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sp7A4 PRO 1 HA 0.08 -0.07 0.17 -0.51 4.44 4.11 1sp7A4 PRO 1 HB2 0.03 0.01 -0.14 -0.04 2.28 2.13 1sp7A4 PRO 1 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 1sp7A4 PRO 1 HG2 0.02 -0.01 -0.00 -0.04 2.03 2.00 1sp7A4 PRO 1 HG3 0.03 -0.01 0.02 -0.04 2.03 2.03 1sp7A4 PRO 1 HD2 0.03 -0.01 0.06 -0.04 3.68 3.72 1sp7A4 PRO 1 HD3 0.04 -0.01 0.03 -0.04 3.65 3.67 1sp7A4 CYS 2 H 0.05 0.10 0.06 -0.55 8.50 8.17 1sp7A4 CYS 2 HA -0.00 0.17 0.71 -0.75 4.58 4.70 1sp7A4 CYS 2 HB2 0.02 -0.02 0.09 -0.04 2.97 3.02 1sp7A4 CYS 2 HB3 -0.00 0.07 0.01 -0.04 2.97 3.01 1sp7A4 PRO 3 HA 0.00 0.16 0.50 -0.51 4.44 4.60 1sp7A4 PRO 3 HB2 -0.01 -0.11 0.09 -0.04 2.28 2.21 1sp7A4 PRO 3 HB3 -0.00 0.10 0.11 -0.04 2.02 2.18 1sp7A4 PRO 3 HG2 -0.02 -0.14 0.10 -0.04 2.03 1.93 1sp7A4 PRO 3 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 1sp7A4 PRO 3 HD2 -0.03 0.06 0.28 -0.04 3.68 3.95 1sp7A4 PRO 3 HD3 -0.01 0.43 0.35 -0.04 3.65 4.38 1sp7A4 PRO 4 HA -0.00 0.12 0.38 -0.51 4.44 4.44 1sp7A4 PRO 4 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.26 1sp7A4 PRO 4 HB3 -0.00 0.07 0.13 -0.04 2.02 2.18 1sp7A4 PRO 4 HG2 -0.00 0.00 0.10 -0.04 2.03 2.09 1sp7A4 PRO 4 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1sp7A4 PRO 4 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 1sp7A4 PRO 4 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 1sp7A4 VAL 5 H -0.01 0.11 -0.33 -0.55 8.24 7.46 1sp7A4 VAL 5 HA -0.01 0.11 0.50 -0.75 4.13 3.99 1sp7A4 VAL 5 HB -0.01 0.03 0.08 -0.04 2.12 2.18 1sp7A4 VAL 5 HG13 -0.01 0.00 -0.00 -0.04 0.97 0.92 1sp7A4 VAL 5 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 1sp7A4 CYS 6 H -0.01 0.30 -0.29 -0.55 8.50 7.95 1sp7A4 CYS 6 HA -0.02 0.36 0.64 -0.75 4.58 4.80 1sp7A4 CYS 6 HB2 -0.02 0.14 0.06 -0.04 2.97 3.11 1sp7A4 CYS 6 HB3 -0.04 0.03 -0.06 -0.04 2.97 2.85 1sp7A4 VAL 7 H -0.01 0.14 -0.19 -0.55 8.24 7.63 1sp7A4 VAL 7 HA -0.00 0.15 0.41 -0.75 4.13 3.93 1sp7A4 VAL 7 HB -0.00 0.01 0.14 -0.04 2.12 2.23 1sp7A4 VAL 7 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1sp7A4 VAL 7 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 1sp7A4 ALA 8 H -0.01 0.33 -0.17 -0.55 8.40 8.01 1sp7A4 ALA 8 HA -0.00 0.10 0.61 -0.75 4.34 4.29 1sp7A4 ALA 8 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.41 1sp7A4 GLN 9 H -0.01 0.28 -0.37 -0.55 8.47 7.83 1sp7A4 GLN 9 HA -0.01 0.09 0.73 -0.75 4.36 4.41 1sp7A4 GLN 9 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 1sp7A4 GLN 9 HB3 -0.01 -0.06 -0.00 -0.04 2.02 1.91 1sp7A4 GLN 9 HG2 -0.01 0.25 -0.40 -0.04 2.40 2.20 1sp7A4 GLN 9 HG3 -0.01 -0.06 -0.28 -0.04 2.39 2.00 1sp7A4 GLN 9 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1sp7A4 GLN 9 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.58 1sp7A4 CYS 10 H -0.01 0.14 0.03 -0.55 8.50 8.11 1sp7A4 CYS 10 HA -0.02 0.18 0.68 -0.75 4.58 4.67 1sp7A4 CYS 10 HB2 -0.01 0.06 0.07 -0.04 2.97 3.04 1sp7A4 CYS 10 HB3 -0.01 -0.06 0.20 -0.04 2.97 3.06 1sp7A4 VAL 11 H -0.02 0.40 -0.05 -0.55 8.24 8.02 1sp7A4 VAL 11 HA -0.02 0.16 0.53 -0.75 4.13 4.05 1sp7A4 VAL 11 HB -0.02 -0.12 0.09 -0.04 2.12 2.04 1sp7A4 VAL 11 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 1sp7A4 VAL 11 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1sp7A4 PRO 12 HA -0.02 0.16 0.40 -0.51 4.44 4.47 1sp7A4 PRO 12 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1sp7A4 PRO 12 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1sp7A4 PRO 12 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1sp7A4 PRO 12 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1sp7A4 PRO 12 HD2 -0.01 0.05 0.19 -0.04 3.68 3.86 1sp7A4 PRO 12 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1sp7A4 THR 13 H -0.02 0.04 -0.25 -0.55 8.28 7.50 1sp7A4 THR 13 HA -0.02 0.13 0.52 -0.75 4.39 4.26 1sp7A4 THR 13 HB -0.02 0.02 -0.00 -0.04 4.32 4.27 1sp7A4 THR 13 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 1sp7A4 CYS 14 H -0.04 0.05 -0.47 -0.55 8.50 7.49 1sp7A4 CYS 14 HA -0.07 0.05 0.44 -0.75 4.58 4.25 1sp7A4 CYS 14 HB2 -0.05 0.26 0.04 -0.04 2.97 3.18 1sp7A4 CYS 14 HB3 -0.08 0.08 -0.08 -0.04 2.97 2.84 1sp7A4 PRO 15 HA -0.26 0.07 0.46 -0.51 4.44 4.20 1sp7A4 PRO 15 HB2 -1.61 -0.10 0.02 -0.04 2.28 0.56 1sp7A4 PRO 15 HB3 -0.42 0.10 0.12 -0.04 2.02 1.78 1sp7A4 PRO 15 HG2 -0.36 -0.10 0.10 -0.04 2.03 1.63 1sp7A4 PRO 15 HG3 -0.23 0.14 0.03 -0.04 2.03 1.93 1sp7A4 PRO 15 HD2 -0.13 0.05 0.21 -0.04 3.68 3.77 1sp7A4 PRO 15 HD3 -0.12 0.21 0.23 -0.04 3.65 3.93 1sp7A4 GLN 16 H -0.18 0.19 0.20 -0.55 8.47 8.12 1sp7A4 GLN 16 HA -0.08 0.16 0.37 -0.75 4.36 4.05 1sp7A4 GLN 16 HB2 -0.03 0.07 0.13 -0.04 2.15 2.28 1sp7A4 GLN 16 HB3 0.01 -0.06 0.12 -0.04 2.02 2.04 1sp7A4 GLN 16 HG2 0.01 0.05 -0.04 -0.04 2.40 2.37 1sp7A4 GLN 16 HG3 0.01 0.01 0.01 -0.04 2.39 2.37 1sp7A4 GLN 16 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 1sp7A4 GLN 16 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1sp7A4 TYR 17 H -0.32 0.03 -0.25 -0.55 8.29 7.20 1sp7A4 TYR 17 HA 0.00 0.16 0.47 -0.75 4.56 4.44 1sp7A4 TYR 17 HB2 0.00 0.04 0.04 -0.04 3.06 3.10 1sp7A4 TYR 17 HB3 0.00 -0.01 0.06 -0.04 2.98 2.98 1sp7A4 TYR 17 HD2 0.00 0.02 -0.14 -0.04 7.15 6.99 1sp7A4 TYR 17 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1sp7A4 CYS 18 H -0.30 0.29 -0.53 -0.55 8.50 7.42 1sp7A4 CYS 18 HA 0.05 0.13 0.67 -0.75 4.58 4.68 1sp7A4 CYS 18 HB2 -0.15 0.14 0.02 -0.04 2.97 2.94 1sp7A4 CYS 18 HB3 -0.03 -0.04 -0.00 -0.04 2.97 2.85 1sp7A4 CYS 19 H -0.07 0.14 -0.29 -0.55 8.50 7.74 1sp7A4 CYS 19 HA -0.03 0.15 0.33 -0.75 4.58 4.27 1sp7A4 CYS 19 HB2 -0.04 -0.01 0.02 -0.04 2.97 2.89 1sp7A4 CYS 19 HB3 -0.02 0.08 0.10 -0.04 2.97 3.08 1sp7A4 PRO 20 HA 0.01 0.07 0.47 -0.51 4.44 4.48 1sp7A4 PRO 20 HB2 0.00 -0.07 0.06 -0.04 2.28 2.24 1sp7A4 PRO 20 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1sp7A4 PRO 20 HG2 -0.00 -0.09 0.14 -0.04 2.03 2.03 1sp7A4 PRO 20 HG3 -0.00 0.26 0.14 -0.04 2.03 2.39 1sp7A4 PRO 20 HD2 -0.01 -0.03 0.10 -0.04 3.68 3.69 1sp7A4 PRO 20 HD3 -0.01 0.31 0.20 -0.04 3.65 4.11 1sp7A4 ALA 21 H 0.01 0.32 0.18 -0.55 8.40 8.36 1sp7A4 ALA 21 HA 0.00 0.05 0.56 -0.75 4.34 4.19 1sp7A4 ALA 21 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1sp7A4 LYS 22 H 0.00 0.20 0.15 -0.55 8.42 8.21 1sp7A4 LYS 22 HA 0.00 0.07 0.43 -0.75 4.32 4.07 1sp7A4 LYS 22 HB2 0.00 -0.02 0.22 -0.04 1.87 2.03 1sp7A4 LYS 22 HB3 0.00 -0.03 0.12 -0.04 1.79 1.83 1sp7A4 LYS 22 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 1sp7A4 LYS 22 HG3 0.00 0.04 0.08 -0.04 1.46 1.54 1sp7A4 LYS 22 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 1sp7A4 LYS 22 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1sp7A4 LYS 22 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1sp7A4 LYS 22 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1sp7A4 ARG 23 H 0.00 0.59 0.34 -0.55 8.46 8.84 1sp7A4 ARG 23 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1sp7A4 ARG 23 HB2 0.00 0.24 -0.15 -0.04 1.90 1.96 1sp7A4 ARG 23 HB3 0.00 0.01 -0.25 -0.04 1.80 1.52 1sp7A4 ARG 23 HG2 0.00 0.01 -0.05 -0.04 1.67 1.60 1sp7A4 ARG 23 HG3 0.00 -0.06 0.13 -0.04 1.67 1.70 1sp7A4 ARG 23 HD2 0.00 0.05 -0.02 -0.04 3.22 3.20 1sp7A4 ARG 23 HD3 0.00 0.00 -0.06 -0.04 3.22 3.13 1sp7A4 LYS 24 H 0.00 0.10 0.05 -0.55 8.42 8.01 1sp7A4 LYS 24 HA 0.00 0.12 0.23 -0.75 4.32 3.92 1sp7A4 LYS 24 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1sp7A4 LYS 24 HB3 0.01 0.28 0.11 -0.04 1.79 2.14 1sp7A4 LYS 24 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1sp7A4 LYS 24 HG3 0.00 0.01 -0.06 -0.04 1.46 1.38 1sp7A4 LYS 24 HD2 0.00 0.22 -0.57 -0.04 1.69 1.30 1sp7A4 LYS 24 HD3 0.00 -0.07 -0.25 -0.04 1.68 1.33 1sp7A4 LYS 24 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 1sp7A4 LYS 24 HE3 0.00 0.04 -0.09 -0.04 2.99 2.91