============================================================================= 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 2.326 -1.210 4.059 -99.200 -91.000 HIS 20 0.900 -1.978 -2.938 9.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx1A3 LYS 1 HA 0.02 -0.05 0.18 -0.75 4.32 3.71 1sx1A3 LYS 1 HB2 0.01 -0.00 0.00 -0.04 1.87 1.84 1sx1A3 LYS 1 HB3 0.02 0.00 0.04 -0.04 1.79 1.81 1sx1A3 LYS 1 HG2 0.04 0.00 0.06 -0.04 1.46 1.52 1sx1A3 LYS 1 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1sx1A3 LYS 1 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1sx1A3 LYS 1 HD3 0.07 -0.04 0.08 -0.04 1.68 1.75 1sx1A3 LYS 1 HE2 0.07 -0.01 0.04 -0.04 2.99 3.05 1sx1A3 LYS 1 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1sx1A3 VAL 2 H -0.02 0.11 0.13 -0.55 8.24 7.91 1sx1A3 VAL 2 HA -0.10 0.26 0.93 -0.75 4.13 4.47 1sx1A3 VAL 2 HB -0.27 0.08 -0.06 -0.04 2.12 1.82 1sx1A3 VAL 2 HG13 -0.82 -0.03 -0.10 -0.04 0.97 -0.02 1sx1A3 VAL 2 HG23 -0.25 0.00 -0.06 -0.04 0.95 0.60 1sx1A3 GLY 3 H -0.09 0.22 0.08 -0.55 8.43 8.10 1sx1A3 GLY 3 HA2 -0.01 0.14 0.55 -0.51 4.01 4.18 1sx1A3 GLY 3 HA3 -0.03 0.09 0.39 -0.51 4.01 3.95 1sx1A3 ARG 4 H 0.04 0.55 0.26 -0.55 8.46 8.76 1sx1A3 ARG 4 HA 0.19 -0.03 0.35 -0.75 4.34 4.10 1sx1A3 ARG 4 HB2 0.11 -0.06 0.00 -0.04 1.90 1.91 1sx1A3 ARG 4 HB3 0.22 0.05 0.12 -0.04 1.80 2.14 1sx1A3 ARG 4 HG2 0.06 0.02 0.22 -0.04 1.67 1.93 1sx1A3 ARG 4 HG3 0.05 0.03 0.01 -0.04 1.67 1.72 1sx1A3 ARG 4 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 1sx1A3 ARG 4 HD3 0.11 0.02 0.06 -0.04 3.22 3.37 1sx1A3 ASN 5 H 0.03 0.04 -0.69 -0.55 8.53 7.36 1sx1A3 ASN 5 HA 0.03 0.03 0.40 -0.75 4.76 4.47 1sx1A3 ASN 5 HB2 0.02 -0.04 0.04 -0.04 2.88 2.86 1sx1A3 ASN 5 HB3 0.01 0.04 -0.03 -0.04 2.79 2.77 1sx1A3 ASN 5 HD21 0.01 0.00 0.07 -0.04 7.03 7.07 1sx1A3 ASN 5 HD22 0.01 0.03 0.21 -0.04 7.74 7.96 1sx1A3 ASP 6 H 0.01 0.59 -0.39 -0.55 8.40 8.07 1sx1A3 ASP 6 HA 0.01 0.20 0.87 -0.75 4.63 4.96 1sx1A3 ASP 6 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.62 1sx1A3 ASP 6 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.66 1sx1A3 PRO 7 HA 0.04 -0.05 0.05 -0.51 4.44 3.97 1sx1A3 PRO 7 HB2 0.02 0.07 -0.09 -0.04 2.28 2.23 1sx1A3 PRO 7 HB3 0.02 0.10 -0.03 -0.04 2.02 2.06 1sx1A3 PRO 7 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1sx1A3 PRO 7 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 1sx1A3 PRO 7 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1sx1A3 PRO 7 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 1sx1A3 CYS 8 H 0.09 0.46 0.37 -0.55 8.50 8.87 1sx1A3 CYS 8 HA 0.19 0.03 0.41 -0.75 4.58 4.46 1sx1A3 CYS 8 HB2 0.17 0.22 0.03 -0.04 2.97 3.35 1sx1A3 CYS 8 HB3 0.14 -0.19 0.13 -0.04 2.97 3.00 1sx1A3 PRO 9 HA -0.02 0.17 0.41 -0.51 4.44 4.49 1sx1A3 PRO 9 HB2 -0.05 0.06 -0.02 -0.04 2.28 2.24 1sx1A3 PRO 9 HB3 -0.07 0.06 0.11 -0.04 2.02 2.07 1sx1A3 PRO 9 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 1sx1A3 PRO 9 HG3 -0.16 0.06 0.06 -0.04 2.03 1.95 1sx1A3 PRO 9 HD2 0.19 -0.03 0.25 -0.04 3.68 4.04 1sx1A3 PRO 9 HD3 -0.17 0.19 0.14 -0.04 3.65 3.77 1sx1A3 CYS 10 H 0.03 -0.01 -0.36 -0.55 8.50 7.61 1sx1A3 CYS 10 HA -0.03 0.11 0.33 -0.75 4.58 4.24 1sx1A3 CYS 10 HB2 0.10 0.09 0.03 -0.04 2.97 3.14 1sx1A3 CYS 10 HB3 -0.11 -0.03 0.08 -0.04 2.97 2.87 1sx1A3 GLY 11 H 0.04 0.21 -0.48 -0.55 8.43 7.65 1sx1A3 GLY 11 HA2 0.02 0.06 0.17 -0.51 4.01 3.75 1sx1A3 GLY 11 HA3 0.02 0.20 0.63 -0.51 4.01 4.35 1sx1A3 SER 12 H 0.06 -0.05 -0.03 -0.55 8.46 7.89 1sx1A3 SER 12 HA 0.03 0.25 0.67 -0.75 4.49 4.69 1sx1A3 SER 12 HB2 0.04 0.06 0.00 -0.04 3.95 4.01 1sx1A3 SER 12 HB3 0.07 0.05 -0.02 -0.04 3.93 3.99 1sx1A3 GLY 13 H 0.04 0.04 0.06 -0.55 8.43 8.03 1sx1A3 GLY 13 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1sx1A3 GLY 13 HA3 0.02 0.24 0.73 -0.51 4.01 4.49 1sx1A3 LYS 14 H 0.04 0.03 0.03 -0.55 8.42 7.97 1sx1A3 LYS 14 HA 0.03 0.20 0.70 -0.75 4.32 4.50 1sx1A3 LYS 14 HB2 0.03 -0.05 -0.04 -0.04 1.87 1.78 1sx1A3 LYS 14 HB3 0.02 0.02 -0.00 -0.04 1.79 1.79 1sx1A3 LYS 14 HG2 0.01 0.05 -0.10 -0.04 1.46 1.39 1sx1A3 LYS 14 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1sx1A3 LYS 14 HD2 0.00 0.08 -0.10 -0.04 1.69 1.63 1sx1A3 LYS 14 HD3 0.00 0.02 -0.05 -0.04 1.68 1.62 1sx1A3 LYS 14 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.86 1sx1A3 LYS 14 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.90 1sx1A3 LYS 15 H 0.04 0.19 0.13 -0.55 8.42 8.22 1sx1A3 LYS 15 HA 0.08 0.05 0.41 -0.75 4.32 4.09 1sx1A3 LYS 15 HB2 0.05 -0.08 0.03 -0.04 1.87 1.82 1sx1A3 LYS 15 HB3 0.07 0.41 0.05 -0.04 1.79 2.28 1sx1A3 LYS 15 HG2 0.03 0.21 -0.43 -0.04 1.46 1.24 1sx1A3 LYS 15 HG3 0.03 -0.06 -0.18 -0.04 1.46 1.21 1sx1A3 LYS 15 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1sx1A3 LYS 15 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 1sx1A3 LYS 15 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1sx1A3 LYS 15 HE3 0.02 -0.06 0.06 -0.04 2.99 2.96 1sx1A3 TYR 16 H 0.19 0.67 0.24 -0.55 8.29 8.83 1sx1A3 TYR 16 HA 0.05 -0.10 0.46 -0.75 4.56 4.21 1sx1A3 TYR 16 HB2 0.02 0.21 0.19 -0.04 3.06 3.44 1sx1A3 TYR 16 HB3 0.02 -0.04 0.18 -0.04 2.98 3.10 1sx1A3 TYR 16 HD2 0.03 -0.03 0.07 -0.04 7.15 7.18 1sx1A3 TYR 16 HE2 -0.01 0.03 0.01 -0.04 6.85 6.85 1sx1A3 LYS 17 H 0.15 0.28 -0.02 -0.55 8.42 8.27 1sx1A3 LYS 17 HA -0.01 -0.01 0.04 -0.75 4.32 3.58 1sx1A3 LYS 17 HB2 0.02 0.13 -0.05 -0.04 1.87 1.92 1sx1A3 LYS 17 HB3 0.05 -0.02 -0.00 -0.04 1.79 1.78 1sx1A3 LYS 17 HG2 0.06 -0.14 -0.14 -0.04 1.46 1.20 1sx1A3 LYS 17 HG3 0.03 0.07 -0.19 -0.04 1.46 1.32 1sx1A3 LYS 17 HD2 0.05 -0.04 -0.16 -0.04 1.69 1.50 1sx1A3 LYS 17 HD3 0.05 0.09 -0.46 -0.04 1.68 1.31 1sx1A3 LYS 17 HE2 0.02 0.02 -0.09 -0.04 2.99 2.91 1sx1A3 LYS 17 HE3 0.02 0.04 -0.09 -0.04 2.99 2.93 1sx1A3 GLN 18 H 0.04 0.03 -0.90 -0.55 8.47 7.10 1sx1A3 GLN 18 HA -0.00 0.18 0.65 -0.75 4.36 4.43 1sx1A3 GLN 18 HB2 0.03 -0.04 0.01 -0.04 2.15 2.10 1sx1A3 GLN 18 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1sx1A3 GLN 18 HG2 0.02 -0.09 -0.17 -0.04 2.40 2.12 1sx1A3 GLN 18 HG3 0.03 -0.16 0.03 -0.04 2.39 2.25 1sx1A3 GLN 18 HE21 0.02 -0.06 0.01 -0.04 6.97 6.90 1sx1A3 GLN 18 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1sx1A3 CYS 19 H 0.02 0.52 0.02 -0.55 8.50 8.52 1sx1A3 CYS 19 HA -0.04 0.23 0.81 -0.75 4.58 4.82 1sx1A3 CYS 19 HB2 0.05 -0.03 -0.06 -0.04 2.97 2.89 1sx1A3 CYS 19 HB3 0.12 -0.17 0.16 -0.04 2.97 3.04 1sx1A3 HIS 20 H 0.14 0.02 0.14 -0.55 8.41 8.16 1sx1A3 HIS 20 HA -0.12 0.11 0.35 -0.75 4.63 4.22 1sx1A3 HIS 20 HB2 -0.08 -0.14 0.17 -0.04 3.26 3.17 1sx1A3 HIS 20 HB3 -0.19 0.07 -0.02 -0.04 3.20 3.02 1sx1A3 HIS 20 HD2 -0.02 0.04 0.01 -0.04 6.97 6.96 1sx1A3 HIS 20 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1sx1A3 GLY 21 H -0.55 -0.10 -0.09 -0.55 8.43 7.14 1sx1A3 GLY 21 HA2 -0.75 0.02 0.26 -0.51 4.01 3.03 1sx1A3 GLY 21 HA3 -0.52 -0.28 -0.25 -0.51 4.01 2.45 1sx1A3 ARG 22 H -0.13 0.44 -0.54 -0.55 8.46 7.68 1sx1A3 ARG 22 HA -0.06 0.19 0.04 -0.75 4.34 3.76 1sx1A3 ARG 22 HB2 -0.10 0.14 -0.51 -0.04 1.90 1.39 1sx1A3 ARG 22 HB3 -0.06 -0.06 0.12 -0.04 1.80 1.77 1sx1A3 ARG 22 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 1sx1A3 ARG 22 HG3 -0.07 0.01 -0.06 -0.04 1.67 1.51 1sx1A3 ARG 22 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 1sx1A3 ARG 22 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12