============================================================================= 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 2.339 -1.127 4.127 -99.200 -91.000 HIS 20 0.900 -2.759 -2.673 9.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx1A2 LYS 1 HA 0.01 -0.03 0.16 -0.75 4.32 3.70 1sx1A2 LYS 1 HB2 0.04 -0.08 0.13 -0.04 1.87 1.91 1sx1A2 LYS 1 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 1sx1A2 LYS 1 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 1sx1A2 LYS 1 HG3 0.00 -0.02 -0.22 -0.04 1.46 1.18 1sx1A2 LYS 1 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 1sx1A2 LYS 1 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1sx1A2 LYS 1 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1sx1A2 LYS 1 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1sx1A2 VAL 2 H -0.02 0.12 0.13 -0.55 8.24 7.92 1sx1A2 VAL 2 HA -0.09 0.24 0.93 -0.75 4.13 4.46 1sx1A2 VAL 2 HB -0.26 0.07 -0.04 -0.04 2.12 1.84 1sx1A2 VAL 2 HG13 -0.77 -0.03 -0.04 -0.04 0.97 0.09 1sx1A2 VAL 2 HG23 -0.25 -0.02 -0.10 -0.04 0.95 0.55 1sx1A2 GLY 3 H -0.07 0.22 0.08 -0.55 8.43 8.12 1sx1A2 GLY 3 HA2 -0.00 0.12 0.50 -0.51 4.01 4.12 1sx1A2 GLY 3 HA3 -0.02 0.08 0.40 -0.51 4.01 3.96 1sx1A2 ARG 4 H 0.05 0.57 0.34 -0.55 8.46 8.87 1sx1A2 ARG 4 HA 0.19 -0.01 0.36 -0.75 4.34 4.13 1sx1A2 ARG 4 HB2 0.10 -0.08 0.02 -0.04 1.90 1.90 1sx1A2 ARG 4 HB3 0.22 0.07 0.15 -0.04 1.80 2.21 1sx1A2 ARG 4 HG2 0.07 0.01 0.23 -0.04 1.67 1.93 1sx1A2 ARG 4 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 1sx1A2 ARG 4 HD2 0.07 -0.01 0.03 -0.04 3.22 3.27 1sx1A2 ARG 4 HD3 0.11 0.07 0.09 -0.04 3.22 3.46 1sx1A2 ASN 5 H 0.03 0.04 -0.64 -0.55 8.53 7.41 1sx1A2 ASN 5 HA 0.03 0.01 0.35 -0.75 4.76 4.40 1sx1A2 ASN 5 HB2 0.02 -0.05 0.05 -0.04 2.88 2.86 1sx1A2 ASN 5 HB3 0.01 0.05 -0.05 -0.04 2.79 2.77 1sx1A2 ASN 5 HD21 0.02 -0.03 0.01 -0.04 7.03 6.98 1sx1A2 ASN 5 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1sx1A2 ASP 6 H 0.02 0.69 -0.40 -0.55 8.40 8.16 1sx1A2 ASP 6 HA 0.01 0.18 0.80 -0.75 4.63 4.86 1sx1A2 ASP 6 HB2 -0.01 -0.06 0.03 -0.04 2.71 2.63 1sx1A2 ASP 6 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.63 1sx1A2 PRO 7 HA 0.04 -0.05 0.02 -0.51 4.44 3.94 1sx1A2 PRO 7 HB2 0.02 0.05 -0.09 -0.04 2.28 2.22 1sx1A2 PRO 7 HB3 0.02 0.10 -0.04 -0.04 2.02 2.06 1sx1A2 PRO 7 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1sx1A2 PRO 7 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1sx1A2 PRO 7 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1sx1A2 PRO 7 HD3 0.01 0.17 0.16 -0.04 3.65 3.96 1sx1A2 CYS 8 H 0.09 0.41 0.35 -0.55 8.50 8.80 1sx1A2 CYS 8 HA 0.21 0.03 0.39 -0.75 4.58 4.46 1sx1A2 CYS 8 HB2 0.14 0.23 -0.00 -0.04 2.97 3.31 1sx1A2 CYS 8 HB3 0.13 -0.20 0.12 -0.04 2.97 2.98 1sx1A2 PRO 9 HA 0.01 0.17 0.39 -0.51 4.44 4.50 1sx1A2 PRO 9 HB2 -0.00 0.06 -0.02 -0.04 2.28 2.28 1sx1A2 PRO 9 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1sx1A2 PRO 9 HG2 0.09 0.01 0.04 -0.04 2.03 2.13 1sx1A2 PRO 9 HG3 -0.13 0.06 0.05 -0.04 2.03 1.97 1sx1A2 PRO 9 HD2 0.25 -0.02 0.23 -0.04 3.68 4.10 1sx1A2 PRO 9 HD3 -0.14 0.18 0.12 -0.04 3.65 3.77 1sx1A2 CYS 10 H 0.15 -0.02 -0.46 -0.55 8.50 7.62 1sx1A2 CYS 10 HA 0.05 0.11 0.33 -0.75 4.58 4.31 1sx1A2 CYS 10 HB2 0.17 0.08 0.02 -0.04 2.97 3.20 1sx1A2 CYS 10 HB3 0.23 -0.02 0.06 -0.04 2.97 3.21 1sx1A2 GLY 11 H 0.07 0.29 -0.44 -0.55 8.43 7.80 1sx1A2 GLY 11 HA2 0.03 0.05 0.17 -0.51 4.01 3.75 1sx1A2 GLY 11 HA3 0.03 0.18 0.59 -0.51 4.01 4.31 1sx1A2 SER 12 H 0.06 -0.04 -0.05 -0.55 8.46 7.88 1sx1A2 SER 12 HA 0.03 0.24 0.67 -0.75 4.49 4.67 1sx1A2 SER 12 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 1sx1A2 SER 12 HB3 0.04 0.04 -0.02 -0.04 3.93 3.95 1sx1A2 GLY 13 H 0.03 0.04 0.05 -0.55 8.43 8.01 1sx1A2 GLY 13 HA2 0.02 0.06 0.24 -0.51 4.01 3.81 1sx1A2 GLY 13 HA3 0.01 0.23 0.72 -0.51 4.01 4.47 1sx1A2 LYS 14 H 0.01 0.03 0.03 -0.55 8.42 7.94 1sx1A2 LYS 14 HA 0.01 0.18 0.68 -0.75 4.32 4.43 1sx1A2 LYS 14 HB2 -0.01 -0.06 -0.02 -0.04 1.87 1.74 1sx1A2 LYS 14 HB3 -0.00 0.05 -0.08 -0.04 1.79 1.72 1sx1A2 LYS 14 HG2 -0.00 0.02 -0.11 -0.04 1.46 1.33 1sx1A2 LYS 14 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1sx1A2 LYS 14 HD2 -0.03 0.17 -0.05 -0.04 1.69 1.75 1sx1A2 LYS 14 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1sx1A2 LYS 14 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1sx1A2 LYS 14 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.97 1sx1A2 LYS 15 H 0.02 0.17 0.11 -0.55 8.42 8.18 1sx1A2 LYS 15 HA 0.07 0.06 0.36 -0.75 4.32 4.05 1sx1A2 LYS 15 HB2 0.03 -0.08 0.04 -0.04 1.87 1.83 1sx1A2 LYS 15 HB3 0.06 0.33 0.05 -0.04 1.79 2.20 1sx1A2 LYS 15 HG2 0.03 0.21 -0.54 -0.04 1.46 1.12 1sx1A2 LYS 15 HG3 0.03 -0.07 -0.24 -0.04 1.46 1.15 1sx1A2 LYS 15 HD2 0.02 -0.08 -0.00 -0.04 1.69 1.58 1sx1A2 LYS 15 HD3 0.02 0.11 0.02 -0.04 1.68 1.79 1sx1A2 LYS 15 HE2 0.02 -0.06 0.04 -0.04 2.99 2.94 1sx1A2 LYS 15 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1sx1A2 TYR 16 H 0.18 0.70 0.26 -0.55 8.29 8.89 1sx1A2 TYR 16 HA 0.03 -0.08 0.47 -0.75 4.56 4.23 1sx1A2 TYR 16 HB2 0.02 0.20 0.21 -0.04 3.06 3.45 1sx1A2 TYR 16 HB3 0.02 -0.08 0.22 -0.04 2.98 3.10 1sx1A2 TYR 16 HD2 0.04 -0.05 0.08 -0.04 7.15 7.18 1sx1A2 TYR 16 HE2 0.03 0.02 -0.00 -0.04 6.85 6.86 1sx1A2 LYS 17 H 0.14 0.21 -0.01 -0.55 8.42 8.21 1sx1A2 LYS 17 HA -0.04 0.08 0.15 -0.75 4.32 3.77 1sx1A2 LYS 17 HB2 0.01 0.07 -0.05 -0.04 1.87 1.86 1sx1A2 LYS 17 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1sx1A2 LYS 17 HG2 0.05 -0.04 -0.18 -0.04 1.46 1.25 1sx1A2 LYS 17 HG3 0.04 -0.11 -0.18 -0.04 1.46 1.16 1sx1A2 LYS 17 HD2 0.01 0.03 -0.17 -0.04 1.69 1.52 1sx1A2 LYS 17 HD3 0.02 0.02 -0.10 -0.04 1.68 1.57 1sx1A2 LYS 17 HE2 0.03 -0.06 -0.15 -0.04 2.99 2.77 1sx1A2 LYS 17 HE3 0.02 0.02 -0.09 -0.04 2.99 2.91 1sx1A2 GLN 18 H 0.02 0.00 -0.96 -0.55 8.47 6.99 1sx1A2 GLN 18 HA -0.02 0.13 0.61 -0.75 4.36 4.33 1sx1A2 GLN 18 HB2 0.00 -0.03 -0.03 -0.04 2.15 2.05 1sx1A2 GLN 18 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1sx1A2 GLN 18 HG2 0.02 -0.11 -0.15 -0.04 2.40 2.11 1sx1A2 GLN 18 HG3 0.01 -0.09 0.01 -0.04 2.39 2.29 1sx1A2 GLN 18 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1sx1A2 GLN 18 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1sx1A2 CYS 19 H -0.03 0.39 -0.10 -0.55 8.50 8.22 1sx1A2 CYS 19 HA -0.13 0.22 0.91 -0.75 4.58 4.83 1sx1A2 CYS 19 HB2 -0.03 -0.01 -0.14 -0.04 2.97 2.75 1sx1A2 CYS 19 HB3 0.01 -0.18 0.18 -0.04 2.97 2.94 1sx1A2 HIS 20 H -0.10 0.04 0.17 -0.55 8.41 7.97 1sx1A2 HIS 20 HA -0.11 0.16 0.44 -0.75 4.63 4.36 1sx1A2 HIS 20 HB2 -0.02 -0.11 0.11 -0.04 3.26 3.21 1sx1A2 HIS 20 HB3 -0.09 0.08 0.05 -0.04 3.20 3.20 1sx1A2 HIS 20 HD2 -0.03 0.07 0.02 -0.04 6.97 6.98 1sx1A2 HIS 20 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 1sx1A2 GLY 21 H -0.42 0.08 -0.17 -0.55 8.43 7.37 1sx1A2 GLY 21 HA2 -1.74 -0.01 0.23 -0.51 4.01 1.99 1sx1A2 GLY 21 HA3 -0.63 -0.25 -0.32 -0.51 4.01 2.30 1sx1A2 ARG 22 H -0.19 0.28 -0.81 -0.55 8.46 7.19 1sx1A2 ARG 22 HA -0.08 0.03 0.19 -0.75 4.34 3.73 1sx1A2 ARG 22 HB2 -0.08 0.18 -0.02 -0.04 1.90 1.93 1sx1A2 ARG 22 HB3 -0.07 -0.02 0.02 -0.04 1.80 1.69 1sx1A2 ARG 22 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1sx1A2 ARG 22 HG3 -0.04 0.01 0.01 -0.04 1.67 1.61 1sx1A2 ARG 22 HD2 -0.04 0.00 0.03 -0.04 3.22 3.18 1sx1A2 ARG 22 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13