============================================================================= 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 2.412 -1.102 3.803 -99.200 -91.000 HIS 20 0.900 -2.045 -2.725 8.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx1A5 LYS 1 HA 0.01 -0.08 0.22 -0.75 4.32 3.71 1sx1A5 LYS 1 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 1sx1A5 LYS 1 HB3 0.00 -0.02 -0.10 -0.04 1.79 1.64 1sx1A5 LYS 1 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1sx1A5 LYS 1 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1sx1A5 LYS 1 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 1sx1A5 LYS 1 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1sx1A5 LYS 1 HE2 0.05 0.01 0.03 -0.04 2.99 3.03 1sx1A5 LYS 1 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 1sx1A5 VAL 2 H -0.06 0.13 0.10 -0.55 8.24 7.86 1sx1A5 VAL 2 HA -0.12 0.22 0.93 -0.75 4.13 4.41 1sx1A5 VAL 2 HB -0.26 0.07 -0.05 -0.04 2.12 1.84 1sx1A5 VAL 2 HG13 -0.98 -0.02 -0.09 -0.04 0.97 -0.16 1sx1A5 VAL 2 HG23 -0.28 -0.02 -0.06 -0.04 0.95 0.55 1sx1A5 GLY 3 H -0.10 0.21 0.10 -0.55 8.43 8.09 1sx1A5 GLY 3 HA2 -0.02 0.07 0.42 -0.51 4.01 3.97 1sx1A5 GLY 3 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 1sx1A5 ARG 4 H 0.04 0.32 0.37 -0.55 8.46 8.64 1sx1A5 ARG 4 HA 0.28 0.02 0.38 -0.75 4.34 4.26 1sx1A5 ARG 4 HB2 0.13 0.13 0.20 -0.04 1.90 2.32 1sx1A5 ARG 4 HB3 0.09 0.02 0.01 -0.04 1.80 1.87 1sx1A5 ARG 4 HG2 0.12 -0.22 0.02 -0.04 1.67 1.55 1sx1A5 ARG 4 HG3 0.31 -0.00 0.04 -0.04 1.67 1.97 1sx1A5 ARG 4 HD2 0.08 0.02 0.02 -0.04 3.22 3.30 1sx1A5 ARG 4 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 1sx1A5 ASN 5 H 0.03 0.06 -0.53 -0.55 8.53 7.54 1sx1A5 ASN 5 HA 0.05 0.07 0.59 -0.75 4.76 4.72 1sx1A5 ASN 5 HB2 0.03 -0.01 0.02 -0.04 2.88 2.88 1sx1A5 ASN 5 HB3 0.02 0.02 -0.02 -0.04 2.79 2.76 1sx1A5 ASN 5 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1sx1A5 ASN 5 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1sx1A5 ASP 6 H 0.01 0.79 -0.26 -0.55 8.40 8.39 1sx1A5 ASP 6 HA 0.00 0.19 0.79 -0.75 4.63 4.87 1sx1A5 ASP 6 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.63 1sx1A5 ASP 6 HB3 -0.05 0.11 0.14 -0.04 2.70 2.86 1sx1A5 PRO 7 HA 0.04 -0.02 -0.01 -0.51 4.44 3.94 1sx1A5 PRO 7 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1sx1A5 PRO 7 HB3 0.02 0.07 -0.07 -0.04 2.02 2.00 1sx1A5 PRO 7 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 1sx1A5 PRO 7 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1sx1A5 PRO 7 HD2 -0.00 0.08 0.17 -0.04 3.68 3.88 1sx1A5 PRO 7 HD3 0.01 0.18 0.21 -0.04 3.65 4.01 1sx1A5 CYS 8 H 0.09 0.53 0.37 -0.55 8.50 8.93 1sx1A5 CYS 8 HA 0.16 0.05 0.38 -0.75 4.58 4.41 1sx1A5 CYS 8 HB2 0.18 0.23 -0.09 -0.04 2.97 3.24 1sx1A5 CYS 8 HB3 0.14 -0.21 0.08 -0.04 2.97 2.94 1sx1A5 PRO 9 HA -0.03 0.16 0.41 -0.51 4.44 4.47 1sx1A5 PRO 9 HB2 -0.05 0.06 -0.02 -0.04 2.28 2.23 1sx1A5 PRO 9 HB3 -0.08 0.06 0.10 -0.04 2.02 2.07 1sx1A5 PRO 9 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1sx1A5 PRO 9 HG3 -0.14 0.07 0.05 -0.04 2.03 1.96 1sx1A5 PRO 9 HD2 0.16 -0.02 0.23 -0.04 3.68 4.01 1sx1A5 PRO 9 HD3 -0.20 0.20 0.13 -0.04 3.65 3.74 1sx1A5 CYS 10 H 0.02 0.01 -0.39 -0.55 8.50 7.59 1sx1A5 CYS 10 HA -0.04 0.11 0.32 -0.75 4.58 4.21 1sx1A5 CYS 10 HB2 0.06 0.08 0.03 -0.04 2.97 3.10 1sx1A5 CYS 10 HB3 -0.17 -0.02 0.07 -0.04 2.97 2.81 1sx1A5 GLY 11 H 0.03 0.25 -0.52 -0.55 8.43 7.65 1sx1A5 GLY 11 HA2 0.02 0.05 0.19 -0.51 4.01 3.75 1sx1A5 GLY 11 HA3 0.01 0.19 0.60 -0.51 4.01 4.30 1sx1A5 SER 12 H 0.05 -0.02 -0.06 -0.55 8.46 7.89 1sx1A5 SER 12 HA 0.03 0.24 0.66 -0.75 4.49 4.67 1sx1A5 SER 12 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 1sx1A5 SER 12 HB3 0.07 0.03 -0.03 -0.04 3.93 3.96 1sx1A5 GLY 13 H 0.04 0.05 -0.02 -0.55 8.43 7.95 1sx1A5 GLY 13 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 1sx1A5 GLY 13 HA3 0.02 0.26 0.85 -0.51 4.01 4.63 1sx1A5 LYS 14 H 0.04 0.04 -0.16 -0.55 8.42 7.79 1sx1A5 LYS 14 HA 0.03 0.15 0.59 -0.75 4.32 4.34 1sx1A5 LYS 14 HB2 0.04 -0.08 0.00 -0.04 1.87 1.79 1sx1A5 LYS 14 HB3 0.03 0.12 -0.13 -0.04 1.79 1.77 1sx1A5 LYS 14 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 1sx1A5 LYS 14 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.31 1sx1A5 LYS 14 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.57 1sx1A5 LYS 14 HD3 0.01 0.18 0.06 -0.04 1.68 1.88 1sx1A5 LYS 14 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1sx1A5 LYS 14 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1sx1A5 LYS 15 H 0.04 0.16 0.08 -0.55 8.42 8.15 1sx1A5 LYS 15 HA 0.07 0.05 0.27 -0.75 4.32 3.96 1sx1A5 LYS 15 HB2 0.05 -0.09 -0.01 -0.04 1.87 1.77 1sx1A5 LYS 15 HB3 0.07 0.13 -0.17 -0.04 1.79 1.77 1sx1A5 LYS 15 HG2 0.03 0.34 -0.29 -0.04 1.46 1.50 1sx1A5 LYS 15 HG3 0.03 -0.04 -0.15 -0.04 1.46 1.26 1sx1A5 LYS 15 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 1sx1A5 LYS 15 HD3 0.02 0.08 0.02 -0.04 1.68 1.76 1sx1A5 LYS 15 HE2 0.02 0.06 0.04 -0.04 2.99 3.07 1sx1A5 LYS 15 HE3 0.02 -0.08 0.06 -0.04 2.99 2.96 1sx1A5 TYR 16 H 0.19 0.63 0.10 -0.55 8.29 8.66 1sx1A5 TYR 16 HA 0.05 -0.12 0.43 -0.75 4.56 4.16 1sx1A5 TYR 16 HB2 0.02 0.22 0.18 -0.04 3.06 3.44 1sx1A5 TYR 16 HB3 0.02 -0.01 0.22 -0.04 2.98 3.17 1sx1A5 TYR 16 HD2 0.03 -0.04 0.07 -0.04 7.15 7.17 1sx1A5 TYR 16 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 1sx1A5 LYS 17 H 0.14 0.64 0.04 -0.55 8.42 8.69 1sx1A5 LYS 17 HA -0.01 0.02 0.11 -0.75 4.32 3.68 1sx1A5 LYS 17 HB2 0.02 0.04 -0.03 -0.04 1.87 1.85 1sx1A5 LYS 17 HB3 0.05 0.02 -0.01 -0.04 1.79 1.81 1sx1A5 LYS 17 HG2 0.06 0.14 -0.04 -0.04 1.46 1.57 1sx1A5 LYS 17 HG3 0.03 -0.01 -0.19 -0.04 1.46 1.25 1sx1A5 LYS 17 HD2 0.02 0.02 -0.11 -0.04 1.69 1.58 1sx1A5 LYS 17 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1sx1A5 LYS 17 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1sx1A5 LYS 17 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1sx1A5 GLN 18 H 0.05 0.05 -0.77 -0.55 8.47 7.25 1sx1A5 GLN 18 HA 0.00 0.15 0.60 -0.75 4.36 4.35 1sx1A5 GLN 18 HB2 0.03 -0.10 0.02 -0.04 2.15 2.06 1sx1A5 GLN 18 HB3 0.03 -0.08 0.04 -0.04 2.02 1.96 1sx1A5 GLN 18 HG2 0.00 0.06 0.12 -0.04 2.40 2.54 1sx1A5 GLN 18 HG3 0.01 0.00 0.00 -0.04 2.39 2.37 1sx1A5 GLN 18 HE21 0.00 0.04 0.05 -0.04 6.97 7.02 1sx1A5 GLN 18 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1sx1A5 CYS 19 H -0.00 0.42 -0.55 -0.55 8.50 7.82 1sx1A5 CYS 19 HA -0.04 0.15 0.60 -0.75 4.58 4.54 1sx1A5 CYS 19 HB2 0.06 0.03 -0.39 -0.04 2.97 2.62 1sx1A5 CYS 19 HB3 0.13 -0.17 0.07 -0.04 2.97 2.96 1sx1A5 HIS 20 H 0.16 0.05 0.14 -0.55 8.41 8.21 1sx1A5 HIS 20 HA -0.11 0.11 0.40 -0.75 4.63 4.28 1sx1A5 HIS 20 HB2 -0.03 -0.12 0.16 -0.04 3.26 3.24 1sx1A5 HIS 20 HB3 -0.14 0.07 0.00 -0.04 3.20 3.09 1sx1A5 HIS 20 HD2 -0.01 0.04 0.02 -0.04 6.97 6.97 1sx1A5 HIS 20 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 1sx1A5 GLY 21 H -0.42 -0.04 -0.05 -0.55 8.43 7.38 1sx1A5 GLY 21 HA2 -0.89 0.04 0.31 -0.51 4.01 2.96 1sx1A5 GLY 21 HA3 -0.60 -0.25 -0.10 -0.51 4.01 2.54 1sx1A5 ARG 22 H -0.13 0.33 -0.39 -0.55 8.46 7.72 1sx1A5 ARG 22 HA -0.06 0.22 0.19 -0.75 4.34 3.94 1sx1A5 ARG 22 HB2 -0.10 0.12 -0.41 -0.04 1.90 1.47 1sx1A5 ARG 22 HB3 -0.06 0.01 0.14 -0.04 1.80 1.84 1sx1A5 ARG 22 HG2 -0.05 0.02 0.04 -0.04 1.67 1.64 1sx1A5 ARG 22 HG3 -0.06 -0.02 -0.02 -0.04 1.67 1.53 1sx1A5 ARG 22 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 1sx1A5 ARG 22 HD3 -0.03 -0.03 0.05 -0.04 3.22 3.17