============================================================================= 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 -7.671 -2.867 0.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sp7A1 PRO 1 HA 0.08 -0.07 0.17 -0.51 4.44 4.11 1sp7A1 PRO 1 HB2 0.03 -0.00 -0.12 -0.04 2.28 2.14 1sp7A1 PRO 1 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 1sp7A1 PRO 1 HG2 0.02 -0.01 0.00 -0.04 2.03 2.00 1sp7A1 PRO 1 HG3 0.03 -0.01 0.03 -0.04 2.03 2.04 1sp7A1 PRO 1 HD2 0.04 -0.01 0.05 -0.04 3.68 3.72 1sp7A1 PRO 1 HD3 0.04 -0.01 0.03 -0.04 3.65 3.67 1sp7A1 CYS 2 H 0.05 0.10 0.06 -0.55 8.50 8.17 1sp7A1 CYS 2 HA -0.00 0.18 0.73 -0.75 4.58 4.73 1sp7A1 CYS 2 HB2 0.02 -0.02 0.08 -0.04 2.97 3.01 1sp7A1 CYS 2 HB3 -0.00 0.07 0.01 -0.04 2.97 3.01 1sp7A1 PRO 3 HA 0.00 0.17 0.51 -0.51 4.44 4.61 1sp7A1 PRO 3 HB2 -0.01 -0.11 0.09 -0.04 2.28 2.21 1sp7A1 PRO 3 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 1sp7A1 PRO 3 HG2 -0.02 -0.13 0.10 -0.04 2.03 1.94 1sp7A1 PRO 3 HG3 -0.02 0.11 0.09 -0.04 2.03 2.18 1sp7A1 PRO 3 HD2 -0.03 0.06 0.28 -0.04 3.68 3.95 1sp7A1 PRO 3 HD3 -0.01 0.41 0.34 -0.04 3.65 4.35 1sp7A1 PRO 4 HA -0.00 0.12 0.38 -0.51 4.44 4.43 1sp7A1 PRO 4 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 1sp7A1 PRO 4 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 1sp7A1 PRO 4 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 1sp7A1 PRO 4 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1sp7A1 PRO 4 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 1sp7A1 PRO 4 HD3 0.00 0.21 0.21 -0.04 3.65 4.04 1sp7A1 VAL 5 H -0.01 0.11 -0.35 -0.55 8.24 7.44 1sp7A1 VAL 5 HA -0.01 0.11 0.50 -0.75 4.13 3.98 1sp7A1 VAL 5 HB -0.01 0.03 0.08 -0.04 2.12 2.18 1sp7A1 VAL 5 HG13 -0.01 0.01 0.00 -0.04 0.97 0.93 1sp7A1 VAL 5 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.80 1sp7A1 CYS 6 H -0.01 0.34 -0.27 -0.55 8.50 8.01 1sp7A1 CYS 6 HA -0.02 0.34 0.65 -0.75 4.58 4.79 1sp7A1 CYS 6 HB2 -0.02 0.14 0.06 -0.04 2.97 3.10 1sp7A1 CYS 6 HB3 -0.04 0.03 -0.06 -0.04 2.97 2.85 1sp7A1 VAL 7 H -0.01 0.14 -0.19 -0.55 8.24 7.63 1sp7A1 VAL 7 HA -0.00 0.16 0.41 -0.75 4.13 3.94 1sp7A1 VAL 7 HB -0.00 0.01 0.14 -0.04 2.12 2.23 1sp7A1 VAL 7 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1sp7A1 VAL 7 HG23 0.00 0.00 -0.08 -0.04 0.95 0.84 1sp7A1 ALA 8 H -0.01 0.32 -0.17 -0.55 8.40 8.00 1sp7A1 ALA 8 HA -0.00 0.10 0.62 -0.75 4.34 4.30 1sp7A1 ALA 8 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1sp7A1 GLN 9 H -0.01 0.29 -0.35 -0.55 8.47 7.86 1sp7A1 GLN 9 HA -0.01 0.09 0.74 -0.75 4.36 4.43 1sp7A1 GLN 9 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 1sp7A1 GLN 9 HB3 -0.01 -0.06 -0.00 -0.04 2.02 1.91 1sp7A1 GLN 9 HG2 -0.01 0.24 -0.43 -0.04 2.40 2.17 1sp7A1 GLN 9 HG3 -0.01 -0.05 -0.23 -0.04 2.39 2.05 1sp7A1 GLN 9 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1sp7A1 GLN 9 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1sp7A1 CYS 10 H -0.01 0.14 0.03 -0.55 8.50 8.11 1sp7A1 CYS 10 HA -0.02 0.19 0.68 -0.75 4.58 4.68 1sp7A1 CYS 10 HB2 -0.01 0.06 0.07 -0.04 2.97 3.04 1sp7A1 CYS 10 HB3 -0.01 -0.06 0.20 -0.04 2.97 3.06 1sp7A1 VAL 11 H -0.02 0.40 -0.07 -0.55 8.24 8.00 1sp7A1 VAL 11 HA -0.02 0.15 0.52 -0.75 4.13 4.04 1sp7A1 VAL 11 HB -0.02 -0.12 0.09 -0.04 2.12 2.03 1sp7A1 VAL 11 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1sp7A1 VAL 11 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 1sp7A1 PRO 12 HA -0.02 0.16 0.40 -0.51 4.44 4.47 1sp7A1 PRO 12 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1sp7A1 PRO 12 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1sp7A1 PRO 12 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1sp7A1 PRO 12 HG3 -0.01 0.08 0.09 -0.04 2.03 2.14 1sp7A1 PRO 12 HD2 -0.01 0.05 0.19 -0.04 3.68 3.86 1sp7A1 PRO 12 HD3 -0.01 0.16 0.23 -0.04 3.65 4.00 1sp7A1 THR 13 H -0.02 0.03 -0.26 -0.55 8.28 7.48 1sp7A1 THR 13 HA -0.02 0.13 0.53 -0.75 4.39 4.28 1sp7A1 THR 13 HB -0.02 0.02 -0.01 -0.04 4.32 4.26 1sp7A1 THR 13 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1sp7A1 CYS 14 H -0.04 0.05 -0.46 -0.55 8.50 7.50 1sp7A1 CYS 14 HA -0.07 0.05 0.44 -0.75 4.58 4.24 1sp7A1 CYS 14 HB2 -0.05 0.27 0.04 -0.04 2.97 3.19 1sp7A1 CYS 14 HB3 -0.08 0.08 -0.08 -0.04 2.97 2.84 1sp7A1 PRO 15 HA -0.26 0.06 0.45 -0.51 4.44 4.18 1sp7A1 PRO 15 HB2 -1.58 -0.10 0.02 -0.04 2.28 0.58 1sp7A1 PRO 15 HB3 -0.43 0.10 0.12 -0.04 2.02 1.77 1sp7A1 PRO 15 HG2 -0.34 -0.10 0.10 -0.04 2.03 1.65 1sp7A1 PRO 15 HG3 -0.22 0.15 0.03 -0.04 2.03 1.94 1sp7A1 PRO 15 HD2 -0.12 0.05 0.21 -0.04 3.68 3.78 1sp7A1 PRO 15 HD3 -0.12 0.21 0.23 -0.04 3.65 3.93 1sp7A1 GLN 16 H -0.19 0.18 0.20 -0.55 8.47 8.11 1sp7A1 GLN 16 HA -0.08 0.16 0.37 -0.75 4.36 4.06 1sp7A1 GLN 16 HB2 -0.03 0.06 0.15 -0.04 2.15 2.28 1sp7A1 GLN 16 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 1sp7A1 GLN 16 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 1sp7A1 GLN 16 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 1sp7A1 GLN 16 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 1sp7A1 GLN 16 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1sp7A1 TYR 17 H -0.34 0.03 -0.25 -0.55 8.29 7.17 1sp7A1 TYR 17 HA 0.00 0.16 0.48 -0.75 4.56 4.45 1sp7A1 TYR 17 HB2 0.00 0.04 0.04 -0.04 3.06 3.10 1sp7A1 TYR 17 HB3 0.00 -0.01 0.05 -0.04 2.98 2.98 1sp7A1 TYR 17 HD2 0.00 0.02 -0.14 -0.04 7.15 6.99 1sp7A1 TYR 17 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1sp7A1 CYS 18 H -0.28 0.30 -0.53 -0.55 8.50 7.45 1sp7A1 CYS 18 HA 0.06 0.14 0.67 -0.75 4.58 4.69 1sp7A1 CYS 18 HB2 -0.14 0.14 0.01 -0.04 2.97 2.94 1sp7A1 CYS 18 HB3 -0.02 -0.04 -0.01 -0.04 2.97 2.86 1sp7A1 CYS 19 H -0.06 0.15 -0.28 -0.55 8.50 7.76 1sp7A1 CYS 19 HA -0.02 0.16 0.33 -0.75 4.58 4.29 1sp7A1 CYS 19 HB2 -0.04 -0.01 0.02 -0.04 2.97 2.90 1sp7A1 CYS 19 HB3 -0.02 0.06 0.08 -0.04 2.97 3.05 1sp7A1 PRO 20 HA 0.01 0.07 0.47 -0.51 4.44 4.48 1sp7A1 PRO 20 HB2 0.00 -0.06 0.06 -0.04 2.28 2.24 1sp7A1 PRO 20 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1sp7A1 PRO 20 HG2 -0.00 -0.09 0.13 -0.04 2.03 2.03 1sp7A1 PRO 20 HG3 -0.00 0.27 0.14 -0.04 2.03 2.39 1sp7A1 PRO 20 HD2 -0.01 -0.03 0.09 -0.04 3.68 3.69 1sp7A1 PRO 20 HD3 -0.01 0.31 0.19 -0.04 3.65 4.10 1sp7A1 ALA 21 H 0.01 0.31 0.17 -0.55 8.40 8.34 1sp7A1 ALA 21 HA 0.00 0.03 0.50 -0.75 4.34 4.12 1sp7A1 ALA 21 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1sp7A1 LYS 22 H 0.00 0.19 0.18 -0.55 8.42 8.23 1sp7A1 LYS 22 HA 0.00 0.07 0.38 -0.75 4.32 4.02 1sp7A1 LYS 22 HB2 0.00 -0.03 0.22 -0.04 1.87 2.02 1sp7A1 LYS 22 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 1sp7A1 LYS 22 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 1sp7A1 LYS 22 HG3 0.00 0.12 0.09 -0.04 1.46 1.63 1sp7A1 LYS 22 HD2 0.00 -0.04 0.06 -0.04 1.69 1.66 1sp7A1 LYS 22 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1sp7A1 LYS 22 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 1sp7A1 LYS 22 HE3 -0.00 0.03 0.06 -0.04 2.99 3.04 1sp7A1 ARG 23 H 0.00 0.57 0.43 -0.55 8.46 8.91 1sp7A1 ARG 23 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 1sp7A1 ARG 23 HB2 0.00 0.21 -0.22 -0.04 1.90 1.85 1sp7A1 ARG 23 HB3 0.00 0.03 -0.22 -0.04 1.80 1.57 1sp7A1 ARG 23 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 1sp7A1 ARG 23 HG3 0.00 -0.19 0.17 -0.04 1.67 1.61 1sp7A1 ARG 23 HD2 0.00 0.08 0.04 -0.04 3.22 3.30 1sp7A1 ARG 23 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1sp7A1 LYS 24 H 0.00 0.09 0.05 -0.55 8.42 8.00 1sp7A1 LYS 24 HA 0.00 0.14 0.26 -0.75 4.32 3.96 1sp7A1 LYS 24 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1sp7A1 LYS 24 HB3 0.00 0.25 0.01 -0.04 1.79 2.01 1sp7A1 LYS 24 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1sp7A1 LYS 24 HG3 0.00 0.02 -0.06 -0.04 1.46 1.38 1sp7A1 LYS 24 HD2 0.00 0.05 -0.18 -0.04 1.69 1.52 1sp7A1 LYS 24 HD3 0.00 -0.24 -0.82 -0.04 1.68 0.58 1sp7A1 LYS 24 HE2 0.00 -0.00 -0.07 -0.04 2.99 2.88 1sp7A1 LYS 24 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91