============================================================================= 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 4.716 0.685 4.016 -99.200 -91.000 HIS 20 0.900 0.852 0.751 8.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx0A12 LYS 1 HA 0.00 -0.03 0.14 -0.75 4.32 3.68 1sx0A12 LYS 1 HB2 -0.00 0.00 0.07 -0.04 1.87 1.90 1sx0A12 LYS 1 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 1sx0A12 LYS 1 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 1sx0A12 LYS 1 HG3 0.00 0.01 0.04 -0.04 1.46 1.46 1sx0A12 LYS 1 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1sx0A12 LYS 1 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1sx0A12 LYS 1 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1sx0A12 LYS 1 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1sx0A12 VAL 2 H -0.07 0.21 0.12 -0.55 8.24 7.96 1sx0A12 VAL 2 HA -0.12 0.20 0.92 -0.75 4.13 4.38 1sx0A12 VAL 2 HB -0.26 0.08 -0.09 -0.04 2.12 1.81 1sx0A12 VAL 2 HG13 -1.10 -0.01 -0.11 -0.04 0.97 -0.30 1sx0A12 VAL 2 HG23 -0.25 0.02 -0.04 -0.04 0.95 0.64 1sx0A12 GLY 3 H -0.10 0.21 0.10 -0.55 8.43 8.08 1sx0A12 GLY 3 HA2 -0.02 0.08 0.46 -0.51 4.01 4.01 1sx0A12 GLY 3 HA3 -0.04 0.06 0.40 -0.51 4.01 3.92 1sx0A12 ARG 4 H 0.03 0.35 0.40 -0.55 8.46 8.69 1sx0A12 ARG 4 HA 0.27 0.00 0.40 -0.75 4.34 4.26 1sx0A12 ARG 4 HB2 0.13 0.13 0.23 -0.04 1.90 2.35 1sx0A12 ARG 4 HB3 0.09 0.03 0.03 -0.04 1.80 1.90 1sx0A12 ARG 4 HG2 0.12 -0.11 0.06 -0.04 1.67 1.70 1sx0A12 ARG 4 HG3 0.33 -0.06 0.12 -0.04 1.67 2.02 1sx0A12 ARG 4 HD2 0.08 0.02 0.05 -0.04 3.22 3.33 1sx0A12 ARG 4 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 1sx0A12 ASN 5 H 0.03 0.05 -0.50 -0.55 8.53 7.56 1sx0A12 ASN 5 HA 0.04 0.10 0.62 -0.75 4.76 4.77 1sx0A12 ASN 5 HB2 0.02 -0.02 0.03 -0.04 2.88 2.87 1sx0A12 ASN 5 HB3 0.01 0.02 -0.03 -0.04 2.79 2.76 1sx0A12 ASN 5 HD21 0.01 0.01 0.04 -0.04 7.03 7.06 1sx0A12 ASN 5 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1sx0A12 ASP 6 H 0.01 0.76 -0.25 -0.55 8.40 8.38 1sx0A12 ASP 6 HA 0.00 0.19 0.82 -0.75 4.63 4.89 1sx0A12 ASP 6 HB2 -0.02 -0.08 0.04 -0.04 2.71 2.62 1sx0A12 ASP 6 HB3 -0.04 0.08 0.14 -0.04 2.70 2.83 1sx0A12 PRO 7 HA 0.02 -0.06 0.04 -0.51 4.44 3.93 1sx0A12 PRO 7 HB2 0.00 0.07 -0.09 -0.04 2.28 2.22 1sx0A12 PRO 7 HB3 0.00 0.09 -0.04 -0.04 2.02 2.04 1sx0A12 PRO 7 HG2 -0.00 0.03 0.04 -0.04 2.03 2.05 1sx0A12 PRO 7 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 1sx0A12 PRO 7 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 1sx0A12 PRO 7 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 1sx0A12 CYS 8 H 0.05 0.25 -0.03 -0.55 8.50 8.22 1sx0A12 CYS 8 HA 0.16 0.06 0.39 -0.75 4.58 4.44 1sx0A12 CYS 8 HB2 0.06 0.28 0.02 -0.04 2.97 3.29 1sx0A12 CYS 8 HB3 -0.02 -0.19 0.09 -0.04 2.97 2.81 1sx0A12 PRO 9 HA 0.01 0.15 0.38 -0.51 4.44 4.47 1sx0A12 PRO 9 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 1sx0A12 PRO 9 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1sx0A12 PRO 9 HG2 0.25 0.02 0.05 -0.04 2.03 2.30 1sx0A12 PRO 9 HG3 -0.05 0.07 0.05 -0.04 2.03 2.06 1sx0A12 PRO 9 HD2 0.28 -0.01 0.24 -0.04 3.68 4.15 1sx0A12 PRO 9 HD3 -0.15 0.18 0.13 -0.04 3.65 3.78 1sx0A12 CYS 10 H 0.07 0.01 -0.45 -0.55 8.50 7.59 1sx0A12 CYS 10 HA 0.07 0.10 0.31 -0.75 4.58 4.30 1sx0A12 CYS 10 HB2 -0.03 0.07 0.00 -0.04 2.97 2.97 1sx0A12 CYS 10 HB3 -0.13 -0.00 0.04 -0.04 2.97 2.84 1sx0A12 GLY 11 H -0.00 0.30 -0.50 -0.55 8.43 7.69 1sx0A12 GLY 11 HA2 -0.00 0.04 0.17 -0.51 4.01 3.70 1sx0A12 GLY 11 HA3 0.00 0.18 0.57 -0.51 4.01 4.24 1sx0A12 SER 12 H -0.03 -0.02 -0.08 -0.55 8.46 7.79 1sx0A12 SER 12 HA -0.02 0.24 0.66 -0.75 4.49 4.61 1sx0A12 SER 12 HB2 -0.05 -0.10 0.08 -0.04 3.95 3.85 1sx0A12 SER 12 HB3 -0.03 0.05 0.00 -0.04 3.93 3.90 1sx0A12 GLY 13 H -0.01 0.03 -0.02 -0.55 8.43 7.88 1sx0A12 GLY 13 HA2 -0.00 0.04 0.23 -0.51 4.01 3.76 1sx0A12 GLY 13 HA3 -0.01 0.27 0.81 -0.51 4.01 4.57 1sx0A12 LYS 14 H -0.02 0.08 -0.06 -0.55 8.42 7.86 1sx0A12 LYS 14 HA 0.00 0.14 0.72 -0.75 4.32 4.43 1sx0A12 LYS 14 HB2 -0.02 0.03 -0.09 -0.04 1.87 1.75 1sx0A12 LYS 14 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 1sx0A12 LYS 14 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1sx0A12 LYS 14 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1sx0A12 LYS 14 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 1sx0A12 LYS 14 HD3 -0.01 0.18 0.03 -0.04 1.68 1.84 1sx0A12 LYS 14 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1sx0A12 LYS 14 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1sx0A12 LYS 15 H 0.02 0.20 0.10 -0.55 8.42 8.18 1sx0A12 LYS 15 HA 0.05 -0.03 0.14 -0.75 4.32 3.72 1sx0A12 LYS 15 HB2 0.06 0.12 -0.23 -0.04 1.87 1.78 1sx0A12 LYS 15 HB3 0.03 0.10 -0.11 -0.04 1.79 1.77 1sx0A12 LYS 15 HG2 0.04 -0.32 -0.26 -0.04 1.46 0.88 1sx0A12 LYS 15 HG3 0.04 0.08 -0.05 -0.04 1.46 1.48 1sx0A12 LYS 15 HD2 0.02 -0.10 0.06 -0.04 1.69 1.62 1sx0A12 LYS 15 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 1sx0A12 LYS 15 HE2 0.01 0.00 0.06 -0.04 2.99 3.02 1sx0A12 LYS 15 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1sx0A12 TYR 16 H 0.18 0.61 0.13 -0.55 8.29 8.66 1sx0A12 TYR 16 HA 0.03 -0.08 0.54 -0.75 4.56 4.29 1sx0A12 TYR 16 HB2 0.03 0.25 0.20 -0.04 3.06 3.49 1sx0A12 TYR 16 HB3 0.03 -0.02 0.29 -0.04 2.98 3.23 1sx0A12 TYR 16 HD2 0.06 -0.03 0.11 -0.04 7.15 7.25 1sx0A12 TYR 16 HE2 0.12 0.05 0.02 -0.04 6.85 7.01 1sx0A12 LYS 17 H 0.14 0.51 0.08 -0.55 8.42 8.60 1sx0A12 LYS 17 HA -0.03 -0.01 0.18 -0.75 4.32 3.72 1sx0A12 LYS 17 HB2 0.01 0.05 -0.05 -0.04 1.87 1.84 1sx0A12 LYS 17 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1sx0A12 LYS 17 HG2 0.06 0.16 -0.05 -0.04 1.46 1.59 1sx0A12 LYS 17 HG3 0.04 -0.08 -0.15 -0.04 1.46 1.23 1sx0A12 LYS 17 HD2 0.02 0.02 -0.14 -0.04 1.69 1.55 1sx0A12 LYS 17 HD3 0.02 -0.00 -0.08 -0.04 1.68 1.58 1sx0A12 LYS 17 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1sx0A12 LYS 17 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1sx0A12 GLN 18 H 0.03 0.12 -0.98 -0.55 8.47 7.10 1sx0A12 GLN 18 HA -0.00 0.14 0.61 -0.75 4.36 4.35 1sx0A12 GLN 18 HB2 0.02 -0.07 -0.07 -0.04 2.15 1.98 1sx0A12 GLN 18 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 1sx0A12 GLN 18 HG2 0.01 -0.03 -0.13 -0.04 2.40 2.20 1sx0A12 GLN 18 HG3 0.01 -0.05 -0.00 -0.04 2.39 2.30 1sx0A12 GLN 18 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1sx0A12 GLN 18 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1sx0A12 CYS 19 H -0.03 0.54 -0.24 -0.55 8.50 8.23 1sx0A12 CYS 19 HA -0.04 0.13 0.69 -0.75 4.58 4.60 1sx0A12 CYS 19 HB2 -0.05 0.03 -0.31 -0.04 2.97 2.61 1sx0A12 CYS 19 HB3 -0.12 -0.24 0.14 -0.04 2.97 2.71 1sx0A12 HIS 20 H -0.05 0.03 0.28 -0.55 8.41 8.12 1sx0A12 HIS 20 HA -0.15 0.19 0.72 -0.75 4.63 4.63 1sx0A12 HIS 20 HB2 -0.12 -0.13 0.23 -0.04 3.26 3.21 1sx0A12 HIS 20 HB3 -0.52 0.05 -0.01 -0.04 3.20 2.67 1sx0A12 HIS 20 HD2 -0.04 0.12 -0.03 -0.04 6.97 6.97 1sx0A12 HIS 20 HE1 0.06 0.01 -0.02 -0.04 7.75 7.77 1sx0A12 GLY 21 H -0.71 -0.06 0.02 -0.55 8.43 7.13 1sx0A12 GLY 21 HA2 -0.55 0.03 0.27 -0.51 4.01 3.25 1sx0A12 GLY 21 HA3 -0.27 -0.14 -0.04 -0.51 4.01 3.05 1sx0A12 ARG 22 H -0.11 0.22 -0.82 -0.55 8.46 7.19 1sx0A12 ARG 22 HA -0.06 0.16 0.40 -0.75 4.34 4.08 1sx0A12 ARG 22 HB2 -0.03 0.12 -0.03 -0.04 1.90 1.92 1sx0A12 ARG 22 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.76 1sx0A12 ARG 22 HG2 -0.04 0.30 0.11 -0.04 1.67 2.00 1sx0A12 ARG 22 HG3 -0.02 -0.11 -0.12 -0.04 1.67 1.38 1sx0A12 ARG 22 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.12 1sx0A12 ARG 22 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20