============================================================================= 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 16 0.840 2.445 -1.213 4.045 -99.200 -91.000 HIS 20 0.900 -2.270 -2.354 8.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx1A12 LYS 1 HA 0.01 -0.10 0.24 -0.75 4.32 3.73 1sx1A12 LYS 1 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.91 1sx1A12 LYS 1 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.69 1sx1A12 LYS 1 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1sx1A12 LYS 1 HG3 0.01 0.00 0.05 -0.04 1.46 1.49 1sx1A12 LYS 1 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 1sx1A12 LYS 1 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1sx1A12 LYS 1 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1sx1A12 LYS 1 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1sx1A12 VAL 2 H -0.04 0.11 0.14 -0.55 8.24 7.90 1sx1A12 VAL 2 HA -0.10 0.25 0.93 -0.75 4.13 4.45 1sx1A12 VAL 2 HB -0.30 0.09 -0.05 -0.04 2.12 1.83 1sx1A12 VAL 2 HG13 -0.89 -0.03 -0.09 -0.04 0.97 -0.08 1sx1A12 VAL 2 HG23 -0.26 0.00 -0.06 -0.04 0.95 0.59 1sx1A12 GLY 3 H -0.09 0.23 0.08 -0.55 8.43 8.10 1sx1A12 GLY 3 HA2 -0.01 0.14 0.63 -0.51 4.01 4.26 1sx1A12 GLY 3 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 1sx1A12 ARG 4 H 0.04 0.47 0.20 -0.55 8.46 8.62 1sx1A12 ARG 4 HA 0.19 -0.02 0.37 -0.75 4.34 4.13 1sx1A12 ARG 4 HB2 0.10 -0.04 0.02 -0.04 1.90 1.94 1sx1A12 ARG 4 HB3 0.21 0.03 0.14 -0.04 1.80 2.13 1sx1A12 ARG 4 HG2 0.06 0.03 0.22 -0.04 1.67 1.94 1sx1A12 ARG 4 HG3 0.05 0.03 0.02 -0.04 1.67 1.73 1sx1A12 ARG 4 HD2 0.06 0.00 0.02 -0.04 3.22 3.26 1sx1A12 ARG 4 HD3 0.11 0.01 0.06 -0.04 3.22 3.36 1sx1A12 ASN 5 H 0.03 0.03 -0.69 -0.55 8.53 7.35 1sx1A12 ASN 5 HA 0.03 0.03 0.42 -0.75 4.76 4.49 1sx1A12 ASN 5 HB2 0.02 -0.05 0.05 -0.04 2.88 2.85 1sx1A12 ASN 5 HB3 0.01 0.05 -0.03 -0.04 2.79 2.79 1sx1A12 ASN 5 HD21 0.02 -0.06 -0.00 -0.04 7.03 6.95 1sx1A12 ASN 5 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 1sx1A12 ASP 6 H 0.02 0.59 -0.37 -0.55 8.40 8.09 1sx1A12 ASP 6 HA 0.01 0.20 0.89 -0.75 4.63 4.98 1sx1A12 ASP 6 HB2 -0.01 -0.06 0.01 -0.04 2.71 2.60 1sx1A12 ASP 6 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 1sx1A12 PRO 7 HA 0.04 -0.02 0.10 -0.51 4.44 4.05 1sx1A12 PRO 7 HB2 0.02 0.07 -0.08 -0.04 2.28 2.25 1sx1A12 PRO 7 HB3 0.02 0.10 -0.02 -0.04 2.02 2.08 1sx1A12 PRO 7 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1sx1A12 PRO 7 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1sx1A12 PRO 7 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1sx1A12 PRO 7 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 1sx1A12 CYS 8 H 0.09 0.43 0.33 -0.55 8.50 8.80 1sx1A12 CYS 8 HA 0.20 0.02 0.31 -0.75 4.58 4.36 1sx1A12 CYS 8 HB2 0.16 0.32 -0.09 -0.04 2.97 3.32 1sx1A12 CYS 8 HB3 0.15 -0.24 0.03 -0.04 2.97 2.88 1sx1A12 PRO 9 HA 0.00 0.16 0.40 -0.51 4.44 4.49 1sx1A12 PRO 9 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.26 1sx1A12 PRO 9 HB3 -0.05 0.05 0.10 -0.04 2.02 2.09 1sx1A12 PRO 9 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 1sx1A12 PRO 9 HG3 -0.10 0.06 0.06 -0.04 2.03 2.02 1sx1A12 PRO 9 HD2 0.24 -0.02 0.23 -0.04 3.68 4.09 1sx1A12 PRO 9 HD3 -0.13 0.18 0.13 -0.04 3.65 3.79 1sx1A12 CYS 10 H 0.10 0.01 -0.34 -0.55 8.50 7.72 1sx1A12 CYS 10 HA 0.03 0.10 0.33 -0.75 4.58 4.29 1sx1A12 CYS 10 HB2 0.10 0.07 -0.01 -0.04 2.97 3.09 1sx1A12 CYS 10 HB3 0.05 -0.02 0.04 -0.04 2.97 3.01 1sx1A12 GLY 11 H 0.06 0.22 -0.48 -0.55 8.43 7.68 1sx1A12 GLY 11 HA2 0.03 0.06 0.18 -0.51 4.01 3.77 1sx1A12 GLY 11 HA3 0.03 0.18 0.56 -0.51 4.01 4.27 1sx1A12 SER 12 H 0.06 -0.01 -0.03 -0.55 8.46 7.94 1sx1A12 SER 12 HA 0.03 0.23 0.65 -0.75 4.49 4.64 1sx1A12 SER 12 HB2 0.05 -0.07 0.07 -0.04 3.95 3.95 1sx1A12 SER 12 HB3 0.02 0.04 0.01 -0.04 3.93 3.95 1sx1A12 GLY 13 H 0.04 0.05 -0.04 -0.55 8.43 7.93 1sx1A12 GLY 13 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 1sx1A12 GLY 13 HA3 0.01 0.24 0.82 -0.51 4.01 4.57 1sx1A12 LYS 14 H 0.02 0.08 -0.10 -0.55 8.42 7.87 1sx1A12 LYS 14 HA 0.02 0.15 0.61 -0.75 4.32 4.34 1sx1A12 LYS 14 HB2 0.01 0.06 -0.14 -0.04 1.87 1.76 1sx1A12 LYS 14 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 1sx1A12 LYS 14 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1sx1A12 LYS 14 HG3 0.00 -0.11 -0.03 -0.04 1.46 1.28 1sx1A12 LYS 14 HD2 -0.03 0.13 0.17 -0.04 1.69 1.92 1sx1A12 LYS 14 HD3 -0.02 -0.01 0.09 -0.04 1.68 1.70 1sx1A12 LYS 14 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1sx1A12 LYS 14 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1sx1A12 LYS 15 H 0.03 0.13 0.06 -0.55 8.42 8.09 1sx1A12 LYS 15 HA 0.07 0.04 0.39 -0.75 4.32 4.07 1sx1A12 LYS 15 HB2 0.06 -0.20 0.00 -0.04 1.87 1.69 1sx1A12 LYS 15 HB3 0.07 0.34 0.01 -0.04 1.79 2.17 1sx1A12 LYS 15 HG2 0.03 -0.07 0.04 -0.04 1.46 1.42 1sx1A12 LYS 15 HG3 0.03 0.04 -0.04 -0.04 1.46 1.44 1sx1A12 LYS 15 HD2 0.02 0.11 -0.10 -0.04 1.69 1.68 1sx1A12 LYS 15 HD3 0.03 -0.07 -0.68 -0.04 1.68 0.93 1sx1A12 LYS 15 HE2 0.02 0.04 -0.09 -0.04 2.99 2.93 1sx1A12 LYS 15 HE3 0.03 -0.24 -0.46 -0.04 2.99 2.28 1sx1A12 TYR 16 H 0.19 0.61 0.22 -0.55 8.29 8.75 1sx1A12 TYR 16 HA 0.05 -0.03 0.49 -0.75 4.56 4.32 1sx1A12 TYR 16 HB2 0.02 0.19 0.17 -0.04 3.06 3.40 1sx1A12 TYR 16 HB3 0.02 -0.06 0.18 -0.04 2.98 3.08 1sx1A12 TYR 16 HD2 0.04 -0.01 0.08 -0.04 7.15 7.22 1sx1A12 TYR 16 HE2 0.01 0.07 0.08 -0.04 6.85 6.96 1sx1A12 LYS 17 H 0.13 0.24 0.03 -0.55 8.42 8.27 1sx1A12 LYS 17 HA -0.04 0.08 0.31 -0.75 4.32 3.92 1sx1A12 LYS 17 HB2 0.01 0.08 -0.01 -0.04 1.87 1.90 1sx1A12 LYS 17 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 1sx1A12 LYS 17 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.39 1sx1A12 LYS 17 HG3 0.04 -0.13 -0.08 -0.04 1.46 1.26 1sx1A12 LYS 17 HD2 0.01 0.04 -0.17 -0.04 1.69 1.53 1sx1A12 LYS 17 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1sx1A12 LYS 17 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 1sx1A12 LYS 17 HE3 0.03 0.00 -0.08 -0.04 2.99 2.90 1sx1A12 GLN 18 H 0.03 -0.04 -0.79 -0.55 8.47 7.13 1sx1A12 GLN 18 HA -0.01 0.19 0.55 -0.75 4.36 4.33 1sx1A12 GLN 18 HB2 0.02 -0.18 0.01 -0.04 2.15 1.96 1sx1A12 GLN 18 HB3 0.00 0.07 0.14 -0.04 2.02 2.18 1sx1A12 GLN 18 HG2 0.01 -0.02 -0.19 -0.04 2.40 2.16 1sx1A12 GLN 18 HG3 0.03 -0.07 -0.02 -0.04 2.39 2.28 1sx1A12 GLN 18 HE21 0.01 -0.12 0.05 -0.04 6.97 6.86 1sx1A12 GLN 18 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 1sx1A12 CYS 19 H -0.04 0.27 -0.84 -0.55 8.50 7.34 1sx1A12 CYS 19 HA -0.11 0.12 0.65 -0.75 4.58 4.48 1sx1A12 CYS 19 HB2 0.02 0.03 -0.40 -0.04 2.97 2.57 1sx1A12 CYS 19 HB3 0.06 -0.24 0.13 -0.04 2.97 2.87 1sx1A12 HIS 20 H -0.03 0.09 0.18 -0.55 8.41 8.11 1sx1A12 HIS 20 HA -0.12 0.24 0.90 -0.75 4.63 4.89 1sx1A12 HIS 20 HB2 -0.17 -0.11 0.22 -0.04 3.26 3.16 1sx1A12 HIS 20 HB3 -0.22 0.08 0.05 -0.04 3.20 3.06 1sx1A12 HIS 20 HD2 -0.04 0.04 -0.02 -0.04 6.97 6.90 1sx1A12 HIS 20 HE1 0.01 0.00 -0.06 -0.04 7.75 7.67 1sx1A12 GLY 21 H -1.17 0.02 0.12 -0.55 8.43 6.86 1sx1A12 GLY 21 HA2 -1.26 -0.02 0.34 -0.51 4.01 2.56 1sx1A12 GLY 21 HA3 -0.40 -0.01 0.17 -0.51 4.01 3.27 1sx1A12 ARG 22 H -0.14 0.31 0.34 -0.55 8.46 8.42 1sx1A12 ARG 22 HA -0.05 0.16 0.62 -0.75 4.34 4.32 1sx1A12 ARG 22 HB2 -0.05 -0.00 0.11 -0.04 1.90 1.92 1sx1A12 ARG 22 HB3 -0.03 0.02 0.09 -0.04 1.80 1.84 1sx1A12 ARG 22 HG2 -0.02 0.01 0.03 -0.04 1.67 1.65 1sx1A12 ARG 22 HG3 -0.02 0.00 -0.05 -0.04 1.67 1.57 1sx1A12 ARG 22 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1sx1A12 ARG 22 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20