============================================================================= 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 2.360 -1.045 3.824 -99.200 -91.000 HIS 20 0.900 -2.089 -2.708 9.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx1A17 LYS 1 HA 0.02 -0.09 0.23 -0.75 4.32 3.72 1sx1A17 LYS 1 HB2 0.01 -0.00 -0.05 -0.04 1.87 1.79 1sx1A17 LYS 1 HB3 0.01 0.00 0.05 -0.04 1.79 1.82 1sx1A17 LYS 1 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1sx1A17 LYS 1 HG3 -0.01 -0.01 0.12 -0.04 1.46 1.53 1sx1A17 LYS 1 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1sx1A17 LYS 1 HD3 0.00 0.00 -0.12 -0.04 1.68 1.52 1sx1A17 LYS 1 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1sx1A17 LYS 1 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1sx1A17 VAL 2 H -0.05 0.10 0.09 -0.55 8.24 7.84 1sx1A17 VAL 2 HA -0.11 0.20 0.82 -0.75 4.13 4.29 1sx1A17 VAL 2 HB -0.25 0.05 0.01 -0.04 2.12 1.89 1sx1A17 VAL 2 HG13 -0.94 -0.01 -0.07 -0.04 0.97 -0.09 1sx1A17 VAL 2 HG23 -0.26 -0.01 -0.03 -0.04 0.95 0.60 1sx1A17 GLY 3 H -0.09 0.20 0.10 -0.55 8.43 8.09 1sx1A17 GLY 3 HA2 -0.02 0.08 0.41 -0.51 4.01 3.98 1sx1A17 GLY 3 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 1sx1A17 ARG 4 H 0.04 0.35 0.38 -0.55 8.46 8.68 1sx1A17 ARG 4 HA 0.28 0.01 0.36 -0.75 4.34 4.24 1sx1A17 ARG 4 HB2 0.13 0.13 0.19 -0.04 1.90 2.31 1sx1A17 ARG 4 HB3 0.09 0.01 0.01 -0.04 1.80 1.86 1sx1A17 ARG 4 HG2 0.12 -0.17 -0.01 -0.04 1.67 1.56 1sx1A17 ARG 4 HG3 0.30 -0.03 0.02 -0.04 1.67 1.92 1sx1A17 ARG 4 HD2 0.08 -0.00 0.03 -0.04 3.22 3.28 1sx1A17 ARG 4 HD3 0.05 0.00 -0.03 -0.04 3.22 3.19 1sx1A17 ASN 5 H 0.04 0.06 -0.54 -0.55 8.53 7.54 1sx1A17 ASN 5 HA 0.05 0.08 0.58 -0.75 4.76 4.71 1sx1A17 ASN 5 HB2 0.03 -0.02 0.02 -0.04 2.88 2.87 1sx1A17 ASN 5 HB3 0.02 0.03 -0.04 -0.04 2.79 2.76 1sx1A17 ASN 5 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.98 1sx1A17 ASN 5 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1sx1A17 ASP 6 H 0.01 0.80 -0.25 -0.55 8.40 8.42 1sx1A17 ASP 6 HA 0.01 0.19 0.80 -0.75 4.63 4.88 1sx1A17 ASP 6 HB2 -0.02 -0.08 0.05 -0.04 2.71 2.62 1sx1A17 ASP 6 HB3 -0.05 0.09 0.12 -0.04 2.70 2.82 1sx1A17 PRO 7 HA 0.04 -0.06 0.09 -0.51 4.44 4.01 1sx1A17 PRO 7 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 1sx1A17 PRO 7 HB3 0.02 0.07 -0.03 -0.04 2.02 2.04 1sx1A17 PRO 7 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 1sx1A17 PRO 7 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1sx1A17 PRO 7 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1sx1A17 PRO 7 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 1sx1A17 CYS 8 H 0.09 0.35 0.33 -0.55 8.50 8.72 1sx1A17 CYS 8 HA 0.17 0.07 0.42 -0.75 4.58 4.49 1sx1A17 CYS 8 HB2 0.17 0.26 0.11 -0.04 2.97 3.46 1sx1A17 CYS 8 HB3 0.15 -0.21 0.12 -0.04 2.97 3.00 1sx1A17 PRO 9 HA -0.02 0.17 0.40 -0.51 4.44 4.48 1sx1A17 PRO 9 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.24 1sx1A17 PRO 9 HB3 -0.07 0.06 0.11 -0.04 2.02 2.08 1sx1A17 PRO 9 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 1sx1A17 PRO 9 HG3 -0.13 0.07 0.06 -0.04 2.03 1.99 1sx1A17 PRO 9 HD2 0.18 -0.03 0.25 -0.04 3.68 4.04 1sx1A17 PRO 9 HD3 -0.21 0.20 0.15 -0.04 3.65 3.75 1sx1A17 CYS 10 H 0.07 -0.01 -0.35 -0.55 8.50 7.67 1sx1A17 CYS 10 HA 0.00 0.11 0.33 -0.75 4.58 4.27 1sx1A17 CYS 10 HB2 0.12 0.08 0.01 -0.04 2.97 3.14 1sx1A17 CYS 10 HB3 0.03 -0.02 0.07 -0.04 2.97 3.02 1sx1A17 GLY 11 H 0.05 0.23 -0.46 -0.55 8.43 7.71 1sx1A17 GLY 11 HA2 0.03 0.05 0.17 -0.51 4.01 3.75 1sx1A17 GLY 11 HA3 0.02 0.19 0.58 -0.51 4.01 4.28 1sx1A17 SER 12 H 0.06 -0.05 -0.03 -0.55 8.46 7.90 1sx1A17 SER 12 HA 0.03 0.25 0.67 -0.75 4.49 4.68 1sx1A17 SER 12 HB2 0.07 -0.12 0.12 -0.04 3.95 3.98 1sx1A17 SER 12 HB3 0.03 0.01 -0.03 -0.04 3.93 3.90 1sx1A17 GLY 13 H 0.04 0.02 0.07 -0.55 8.43 8.02 1sx1A17 GLY 13 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1sx1A17 GLY 13 HA3 0.02 0.23 0.69 -0.51 4.01 4.44 1sx1A17 LYS 14 H 0.03 0.03 0.06 -0.55 8.42 7.99 1sx1A17 LYS 14 HA 0.02 0.21 0.74 -0.75 4.32 4.55 1sx1A17 LYS 14 HB2 0.02 -0.06 0.03 -0.04 1.87 1.82 1sx1A17 LYS 14 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 1sx1A17 LYS 14 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 1sx1A17 LYS 14 HG3 0.01 0.01 -0.08 -0.04 1.46 1.35 1sx1A17 LYS 14 HD2 -0.00 0.03 -0.12 -0.04 1.69 1.56 1sx1A17 LYS 14 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 1sx1A17 LYS 14 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1sx1A17 LYS 14 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 1sx1A17 LYS 15 H 0.04 0.19 0.12 -0.55 8.42 8.21 1sx1A17 LYS 15 HA 0.08 -0.01 0.36 -0.75 4.32 3.99 1sx1A17 LYS 15 HB2 0.07 0.15 -0.17 -0.04 1.87 1.88 1sx1A17 LYS 15 HB3 0.04 0.12 -0.20 -0.04 1.79 1.72 1sx1A17 LYS 15 HG2 0.04 -0.17 0.05 -0.04 1.46 1.34 1sx1A17 LYS 15 HG3 0.04 0.03 -0.08 -0.04 1.46 1.41 1sx1A17 LYS 15 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1sx1A17 LYS 15 HD3 0.03 0.14 -0.00 -0.04 1.68 1.80 1sx1A17 LYS 15 HE2 0.02 -0.01 0.08 -0.04 2.99 3.03 1sx1A17 LYS 15 HE3 0.02 -0.06 0.07 -0.04 2.99 2.98 1sx1A17 TYR 16 H 0.19 0.64 0.13 -0.55 8.29 8.70 1sx1A17 TYR 16 HA 0.05 -0.20 0.43 -0.75 4.56 4.09 1sx1A17 TYR 16 HB2 0.02 0.22 0.18 -0.04 3.06 3.44 1sx1A17 TYR 16 HB3 0.02 0.03 0.20 -0.04 2.98 3.19 1sx1A17 TYR 16 HD2 0.04 -0.04 0.08 -0.04 7.15 7.18 1sx1A17 TYR 16 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 1sx1A17 LYS 17 H 0.14 0.66 0.01 -0.55 8.42 8.68 1sx1A17 LYS 17 HA -0.01 0.14 -0.01 -0.75 4.32 3.69 1sx1A17 LYS 17 HB2 0.02 0.05 -0.04 -0.04 1.87 1.85 1sx1A17 LYS 17 HB3 0.05 -0.03 -0.04 -0.04 1.79 1.72 1sx1A17 LYS 17 HG2 0.05 0.05 -0.08 -0.04 1.46 1.43 1sx1A17 LYS 17 HG3 0.03 -0.09 -0.22 -0.04 1.46 1.15 1sx1A17 LYS 17 HD2 0.01 0.03 -0.18 -0.04 1.69 1.51 1sx1A17 LYS 17 HD3 0.02 0.01 -0.09 -0.04 1.68 1.57 1sx1A17 LYS 17 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 1sx1A17 LYS 17 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1sx1A17 GLN 18 H 0.04 0.08 -0.86 -0.55 8.47 7.18 1sx1A17 GLN 18 HA -0.01 0.15 0.69 -0.75 4.36 4.44 1sx1A17 GLN 18 HB2 0.02 -0.05 0.05 -0.04 2.15 2.13 1sx1A17 GLN 18 HB3 0.00 0.00 -0.01 -0.04 2.02 1.97 1sx1A17 GLN 18 HG2 0.02 -0.06 -0.16 -0.04 2.40 2.15 1sx1A17 GLN 18 HG3 0.02 -0.08 0.01 -0.04 2.39 2.29 1sx1A17 GLN 18 HE21 0.00 0.07 -0.20 -0.04 6.97 6.80 1sx1A17 GLN 18 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1sx1A17 CYS 19 H 0.02 0.73 0.03 -0.55 8.50 8.74 1sx1A17 CYS 19 HA -0.07 0.18 0.67 -0.75 4.58 4.61 1sx1A17 CYS 19 HB2 0.03 -0.03 -0.03 -0.04 2.97 2.91 1sx1A17 CYS 19 HB3 0.10 -0.16 0.15 -0.04 2.97 3.02 1sx1A17 HIS 20 H 0.07 0.03 0.14 -0.55 8.41 8.10 1sx1A17 HIS 20 HA -0.11 0.12 0.40 -0.75 4.63 4.30 1sx1A17 HIS 20 HB2 -0.01 -0.12 0.17 -0.04 3.26 3.26 1sx1A17 HIS 20 HB3 -0.13 0.08 -0.00 -0.04 3.20 3.10 1sx1A17 HIS 20 HD2 -0.02 0.05 0.02 -0.04 6.97 6.97 1sx1A17 HIS 20 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1sx1A17 GLY 21 H -0.47 -0.10 -0.02 -0.55 8.43 7.30 1sx1A17 GLY 21 HA2 -1.11 0.01 0.25 -0.51 4.01 2.65 1sx1A17 GLY 21 HA3 -0.72 -0.26 -0.08 -0.51 4.01 2.44 1sx1A17 ARG 22 H -0.16 0.28 -1.02 -0.55 8.46 7.01 1sx1A17 ARG 22 HA -0.06 -0.00 0.22 -0.75 4.34 3.74 1sx1A17 ARG 22 HB2 -0.06 -0.03 -0.48 -0.04 1.90 1.29 1sx1A17 ARG 22 HB3 -0.07 0.00 -0.04 -0.04 1.80 1.65 1sx1A17 ARG 22 HG2 -0.03 -0.13 0.09 -0.04 1.67 1.56 1sx1A17 ARG 22 HG3 -0.03 0.07 0.17 -0.04 1.67 1.85 1sx1A17 ARG 22 HD2 -0.05 0.04 0.04 -0.04 3.22 3.21 1sx1A17 ARG 22 HD3 -0.04 -0.08 0.04 -0.04 3.22 3.10