============================================================================= 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 2.488 -1.022 3.788 -99.200 -91.000 HIS 20 0.900 -2.436 -2.289 8.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx1A8 LYS 1 HA 0.01 -0.09 0.23 -0.75 4.32 3.72 1sx1A8 LYS 1 HB2 0.00 0.00 0.06 -0.04 1.87 1.90 1sx1A8 LYS 1 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1sx1A8 LYS 1 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1sx1A8 LYS 1 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1sx1A8 LYS 1 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1sx1A8 LYS 1 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1sx1A8 LYS 1 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1sx1A8 LYS 1 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1sx1A8 VAL 2 H -0.06 0.12 0.12 -0.55 8.24 7.87 1sx1A8 VAL 2 HA -0.12 0.23 0.94 -0.75 4.13 4.43 1sx1A8 VAL 2 HB -0.27 0.07 -0.05 -0.04 2.12 1.83 1sx1A8 VAL 2 HG13 -1.07 -0.01 -0.07 -0.04 0.97 -0.22 1sx1A8 VAL 2 HG23 -0.26 0.00 -0.03 -0.04 0.95 0.62 1sx1A8 GLY 3 H -0.10 0.22 0.10 -0.55 8.43 8.10 1sx1A8 GLY 3 HA2 -0.02 0.07 0.45 -0.51 4.01 4.00 1sx1A8 GLY 3 HA3 -0.04 0.07 0.39 -0.51 4.01 3.93 1sx1A8 ARG 4 H 0.04 0.35 0.39 -0.55 8.46 8.68 1sx1A8 ARG 4 HA 0.26 0.00 0.40 -0.75 4.34 4.26 1sx1A8 ARG 4 HB2 0.13 0.14 0.22 -0.04 1.90 2.35 1sx1A8 ARG 4 HB3 0.08 0.03 0.03 -0.04 1.80 1.90 1sx1A8 ARG 4 HG2 0.12 -0.20 0.07 -0.04 1.67 1.62 1sx1A8 ARG 4 HG3 0.31 -0.02 0.11 -0.04 1.67 2.03 1sx1A8 ARG 4 HD2 0.08 0.04 0.04 -0.04 3.22 3.35 1sx1A8 ARG 4 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 1sx1A8 ASN 5 H 0.03 0.05 -0.51 -0.55 8.53 7.56 1sx1A8 ASN 5 HA 0.04 0.08 0.57 -0.75 4.76 4.69 1sx1A8 ASN 5 HB2 0.02 -0.03 0.04 -0.04 2.88 2.86 1sx1A8 ASN 5 HB3 0.01 0.04 -0.04 -0.04 2.79 2.77 1sx1A8 ASN 5 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1sx1A8 ASN 5 HD22 0.02 0.03 0.01 -0.04 7.74 7.75 1sx1A8 ASP 6 H 0.01 0.77 -0.28 -0.55 8.40 8.36 1sx1A8 ASP 6 HA 0.01 0.20 0.82 -0.75 4.63 4.90 1sx1A8 ASP 6 HB2 -0.02 -0.08 0.04 -0.04 2.71 2.61 1sx1A8 ASP 6 HB3 -0.04 0.08 0.12 -0.04 2.70 2.82 1sx1A8 PRO 7 HA 0.04 -0.04 0.08 -0.51 4.44 4.00 1sx1A8 PRO 7 HB2 0.02 0.08 -0.08 -0.04 2.28 2.26 1sx1A8 PRO 7 HB3 0.02 0.08 -0.03 -0.04 2.02 2.05 1sx1A8 PRO 7 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 1sx1A8 PRO 7 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1sx1A8 PRO 7 HD2 0.00 0.06 0.22 -0.04 3.68 3.93 1sx1A8 PRO 7 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 1sx1A8 CYS 8 H 0.09 0.32 0.17 -0.55 8.50 8.53 1sx1A8 CYS 8 HA 0.20 0.04 0.37 -0.75 4.58 4.43 1sx1A8 CYS 8 HB2 0.16 0.36 0.00 -0.04 2.97 3.44 1sx1A8 CYS 8 HB3 0.15 -0.22 0.07 -0.04 2.97 2.93 1sx1A8 PRO 9 HA 0.00 0.16 0.38 -0.51 4.44 4.47 1sx1A8 PRO 9 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.26 1sx1A8 PRO 9 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 1sx1A8 PRO 9 HG2 0.08 0.01 0.04 -0.04 2.03 2.12 1sx1A8 PRO 9 HG3 -0.09 0.06 0.05 -0.04 2.03 2.00 1sx1A8 PRO 9 HD2 0.24 -0.02 0.23 -0.04 3.68 4.09 1sx1A8 PRO 9 HD3 -0.15 0.18 0.13 -0.04 3.65 3.77 1sx1A8 CYS 10 H 0.11 -0.00 -0.40 -0.55 8.50 7.66 1sx1A8 CYS 10 HA 0.03 0.10 0.32 -0.75 4.58 4.27 1sx1A8 CYS 10 HB2 0.11 0.07 -0.02 -0.04 2.97 3.10 1sx1A8 CYS 10 HB3 0.09 -0.01 0.04 -0.04 2.97 3.05 1sx1A8 GLY 11 H 0.06 0.20 -0.41 -0.55 8.43 7.74 1sx1A8 GLY 11 HA2 0.03 0.05 0.15 -0.51 4.01 3.73 1sx1A8 GLY 11 HA3 0.03 0.20 0.63 -0.51 4.01 4.36 1sx1A8 SER 12 H 0.06 -0.04 -0.03 -0.55 8.46 7.91 1sx1A8 SER 12 HA 0.03 0.23 0.67 -0.75 4.49 4.67 1sx1A8 SER 12 HB2 0.05 -0.08 0.11 -0.04 3.95 3.99 1sx1A8 SER 12 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 1sx1A8 GLY 13 H 0.04 0.05 0.04 -0.55 8.43 8.01 1sx1A8 GLY 13 HA2 0.02 0.05 0.25 -0.51 4.01 3.81 1sx1A8 GLY 13 HA3 0.01 0.20 0.65 -0.51 4.01 4.37 1sx1A8 LYS 14 H 0.02 0.07 0.05 -0.55 8.42 8.00 1sx1A8 LYS 14 HA 0.02 0.14 0.69 -0.75 4.32 4.40 1sx1A8 LYS 14 HB2 -0.00 0.01 -0.03 -0.04 1.87 1.80 1sx1A8 LYS 14 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 1sx1A8 LYS 14 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.28 1sx1A8 LYS 14 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.40 1sx1A8 LYS 14 HD2 -0.01 0.20 0.14 -0.04 1.69 1.97 1sx1A8 LYS 14 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.59 1sx1A8 LYS 14 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.90 1sx1A8 LYS 14 HE3 -0.03 -0.02 0.06 -0.04 2.99 2.96 1sx1A8 LYS 15 H 0.03 0.16 0.08 -0.55 8.42 8.14 1sx1A8 LYS 15 HA 0.07 -0.00 0.20 -0.75 4.32 3.83 1sx1A8 LYS 15 HB2 0.04 -0.07 -0.01 -0.04 1.87 1.79 1sx1A8 LYS 15 HB3 0.07 0.17 -0.08 -0.04 1.79 1.91 1sx1A8 LYS 15 HG2 0.03 0.34 -0.33 -0.04 1.46 1.46 1sx1A8 LYS 15 HG3 0.03 -0.04 -0.17 -0.04 1.46 1.24 1sx1A8 LYS 15 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 1sx1A8 LYS 15 HD3 0.02 0.08 0.02 -0.04 1.68 1.75 1sx1A8 LYS 15 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 1sx1A8 LYS 15 HE3 0.02 -0.10 0.09 -0.04 2.99 2.96 1sx1A8 TYR 16 H 0.18 0.61 0.13 -0.55 8.29 8.66 1sx1A8 TYR 16 HA 0.05 -0.07 0.51 -0.75 4.56 4.29 1sx1A8 TYR 16 HB2 0.02 0.25 0.20 -0.04 3.06 3.49 1sx1A8 TYR 16 HB3 0.02 -0.08 0.30 -0.04 2.98 3.19 1sx1A8 TYR 16 HD2 0.04 -0.04 0.10 -0.04 7.15 7.21 1sx1A8 TYR 16 HE2 0.02 0.03 0.03 -0.04 6.85 6.89 1sx1A8 LYS 17 H 0.14 0.44 0.08 -0.55 8.42 8.52 1sx1A8 LYS 17 HA -0.05 0.01 0.09 -0.75 4.32 3.62 1sx1A8 LYS 17 HB2 0.00 0.06 -0.06 -0.04 1.87 1.83 1sx1A8 LYS 17 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 1sx1A8 LYS 17 HG2 0.05 -0.01 -0.11 -0.04 1.46 1.35 1sx1A8 LYS 17 HG3 0.05 -0.12 -0.06 -0.04 1.46 1.29 1sx1A8 LYS 17 HD2 0.01 0.03 -0.25 -0.04 1.69 1.44 1sx1A8 LYS 17 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 1sx1A8 LYS 17 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1sx1A8 LYS 17 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1sx1A8 GLN 18 H 0.03 0.01 -1.02 -0.55 8.47 6.95 1sx1A8 GLN 18 HA -0.02 0.16 0.58 -0.75 4.36 4.33 1sx1A8 GLN 18 HB2 0.02 -0.10 -0.02 -0.04 2.15 2.00 1sx1A8 GLN 18 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 1sx1A8 GLN 18 HG2 0.02 -0.11 -0.16 -0.04 2.40 2.11 1sx1A8 GLN 18 HG3 0.02 -0.05 0.00 -0.04 2.39 2.32 1sx1A8 GLN 18 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1sx1A8 GLN 18 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1sx1A8 CYS 19 H -0.05 0.39 -0.46 -0.55 8.50 7.83 1sx1A8 CYS 19 HA -0.12 0.12 0.69 -0.75 4.58 4.52 1sx1A8 CYS 19 HB2 0.01 0.09 -0.37 -0.04 2.97 2.65 1sx1A8 CYS 19 HB3 0.05 -0.28 0.15 -0.04 2.97 2.85 1sx1A8 HIS 20 H -0.02 0.06 0.31 -0.55 8.41 8.22 1sx1A8 HIS 20 HA -0.11 0.30 0.96 -0.75 4.63 5.03 1sx1A8 HIS 20 HB2 -0.07 -0.12 0.13 -0.04 3.26 3.17 1sx1A8 HIS 20 HB3 -0.14 0.05 0.00 -0.04 3.20 3.06 1sx1A8 HIS 20 HD2 -0.03 0.04 0.03 -0.04 6.97 6.96 1sx1A8 HIS 20 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 1sx1A8 GLY 21 H -0.47 0.07 0.16 -0.55 8.43 7.64 1sx1A8 GLY 21 HA2 -0.98 0.07 0.29 -0.51 4.01 2.88 1sx1A8 GLY 21 HA3 -0.61 -0.18 -0.04 -0.51 4.01 2.67 1sx1A8 ARG 22 H -0.16 0.07 -0.80 -0.55 8.46 7.02 1sx1A8 ARG 22 HA -0.06 0.05 0.26 -0.75 4.34 3.83 1sx1A8 ARG 22 HB2 -0.07 0.11 -0.06 -0.04 1.90 1.84 1sx1A8 ARG 22 HB3 -0.06 0.00 -0.03 -0.04 1.80 1.67 1sx1A8 ARG 22 HG2 -0.03 -0.10 0.04 -0.04 1.67 1.53 1sx1A8 ARG 22 HG3 -0.03 0.16 0.08 -0.04 1.67 1.84 1sx1A8 ARG 22 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1sx1A8 ARG 22 HD3 -0.03 0.00 0.01 -0.04 3.22 3.15