============================================================================= 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 2.444 -0.935 3.802 -99.200 -91.000 HIS 20 0.900 -2.087 -2.744 8.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sx1A15 LYS 1 HA 0.01 -0.10 0.22 -0.75 4.32 3.70 1sx1A15 LYS 1 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 1sx1A15 LYS 1 HB3 0.01 -0.00 -0.10 -0.04 1.79 1.65 1sx1A15 LYS 1 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1sx1A15 LYS 1 HG3 0.02 0.00 0.03 -0.04 1.46 1.47 1sx1A15 LYS 1 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 1sx1A15 LYS 1 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1sx1A15 LYS 1 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1sx1A15 LYS 1 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1sx1A15 VAL 2 H -0.09 0.08 0.08 -0.55 8.24 7.76 1sx1A15 VAL 2 HA -0.13 0.16 0.66 -0.75 4.13 4.07 1sx1A15 VAL 2 HB -0.29 0.04 0.04 -0.04 2.12 1.87 1sx1A15 VAL 2 HG13 -1.12 -0.01 -0.07 -0.04 0.97 -0.27 1sx1A15 VAL 2 HG23 -0.27 -0.01 -0.06 -0.04 0.95 0.57 1sx1A15 GLY 3 H -0.10 0.19 0.11 -0.55 8.43 8.09 1sx1A15 GLY 3 HA2 -0.02 0.08 0.42 -0.51 4.01 3.97 1sx1A15 GLY 3 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 1sx1A15 ARG 4 H 0.04 0.33 0.35 -0.55 8.46 8.62 1sx1A15 ARG 4 HA 0.26 0.01 0.38 -0.75 4.34 4.24 1sx1A15 ARG 4 HB2 0.13 0.13 0.19 -0.04 1.90 2.30 1sx1A15 ARG 4 HB3 0.08 0.03 0.01 -0.04 1.80 1.89 1sx1A15 ARG 4 HG2 0.12 -0.20 0.06 -0.04 1.67 1.60 1sx1A15 ARG 4 HG3 0.30 -0.01 0.05 -0.04 1.67 1.97 1sx1A15 ARG 4 HD2 0.08 0.04 0.02 -0.04 3.22 3.32 1sx1A15 ARG 4 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 1sx1A15 ASN 5 H 0.03 0.05 -0.54 -0.55 8.53 7.53 1sx1A15 ASN 5 HA 0.04 0.08 0.60 -0.75 4.76 4.73 1sx1A15 ASN 5 HB2 0.02 -0.03 0.03 -0.04 2.88 2.86 1sx1A15 ASN 5 HB3 0.01 0.04 -0.04 -0.04 2.79 2.77 1sx1A15 ASN 5 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1sx1A15 ASN 5 HD22 0.01 0.01 0.04 -0.04 7.74 7.77 1sx1A15 ASP 6 H 0.01 0.83 -0.24 -0.55 8.40 8.45 1sx1A15 ASP 6 HA 0.00 0.18 0.78 -0.75 4.63 4.85 1sx1A15 ASP 6 HB2 -0.02 -0.09 0.05 -0.04 2.71 2.61 1sx1A15 ASP 6 HB3 -0.05 0.08 0.11 -0.04 2.70 2.81 1sx1A15 PRO 7 HA 0.04 -0.01 0.05 -0.51 4.44 4.00 1sx1A15 PRO 7 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1sx1A15 PRO 7 HB3 0.02 0.09 -0.04 -0.04 2.02 2.05 1sx1A15 PRO 7 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1sx1A15 PRO 7 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1sx1A15 PRO 7 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 1sx1A15 PRO 7 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 1sx1A15 CYS 8 H 0.09 0.45 0.36 -0.55 8.50 8.85 1sx1A15 CYS 8 HA 0.17 0.04 0.31 -0.75 4.58 4.35 1sx1A15 CYS 8 HB2 0.17 0.35 -0.07 -0.04 2.97 3.37 1sx1A15 CYS 8 HB3 0.14 -0.23 0.07 -0.04 2.97 2.92 1sx1A15 PRO 9 HA -0.02 0.16 0.39 -0.51 4.44 4.45 1sx1A15 PRO 9 HB2 -0.05 0.06 -0.03 -0.04 2.28 2.22 1sx1A15 PRO 9 HB3 -0.07 0.05 0.10 -0.04 2.02 2.06 1sx1A15 PRO 9 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 1sx1A15 PRO 9 HG3 -0.12 0.05 0.06 -0.04 2.03 1.98 1sx1A15 PRO 9 HD2 0.18 -0.02 0.22 -0.04 3.68 4.02 1sx1A15 PRO 9 HD3 -0.19 0.19 0.12 -0.04 3.65 3.73 1sx1A15 CYS 10 H 0.03 0.00 -0.42 -0.55 8.50 7.56 1sx1A15 CYS 10 HA -0.03 0.10 0.34 -0.75 4.58 4.23 1sx1A15 CYS 10 HB2 0.09 0.07 0.02 -0.04 2.97 3.11 1sx1A15 CYS 10 HB3 -0.10 -0.02 0.07 -0.04 2.97 2.88 1sx1A15 GLY 11 H 0.04 0.30 -0.44 -0.55 8.43 7.79 1sx1A15 GLY 11 HA2 0.02 0.05 0.19 -0.51 4.01 3.77 1sx1A15 GLY 11 HA3 0.02 0.18 0.56 -0.51 4.01 4.25 1sx1A15 SER 12 H 0.06 -0.00 -0.04 -0.55 8.46 7.93 1sx1A15 SER 12 HA 0.03 0.24 0.65 -0.75 4.49 4.66 1sx1A15 SER 12 HB2 0.07 -0.08 0.08 -0.04 3.95 3.98 1sx1A15 SER 12 HB3 0.04 0.02 0.01 -0.04 3.93 3.96 1sx1A15 GLY 13 H 0.04 0.05 -0.03 -0.55 8.43 7.94 1sx1A15 GLY 13 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 1sx1A15 GLY 13 HA3 0.02 0.26 0.85 -0.51 4.01 4.63 1sx1A15 LYS 14 H 0.04 0.03 -0.13 -0.55 8.42 7.81 1sx1A15 LYS 14 HA 0.03 0.15 0.62 -0.75 4.32 4.37 1sx1A15 LYS 14 HB2 0.04 -0.06 -0.01 -0.04 1.87 1.80 1sx1A15 LYS 14 HB3 0.03 0.06 -0.05 -0.04 1.79 1.79 1sx1A15 LYS 14 HG2 0.02 -0.03 -0.12 -0.04 1.46 1.29 1sx1A15 LYS 14 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 1sx1A15 LYS 14 HD2 0.00 0.08 0.05 -0.04 1.69 1.79 1sx1A15 LYS 14 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 1sx1A15 LYS 14 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1sx1A15 LYS 14 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1sx1A15 LYS 15 H 0.04 0.15 0.07 -0.55 8.42 8.12 1sx1A15 LYS 15 HA 0.07 0.05 0.27 -0.75 4.32 3.96 1sx1A15 LYS 15 HB2 0.06 -0.14 -0.03 -0.04 1.87 1.72 1sx1A15 LYS 15 HB3 0.07 0.12 -0.14 -0.04 1.79 1.80 1sx1A15 LYS 15 HG2 0.03 -0.06 0.04 -0.04 1.46 1.43 1sx1A15 LYS 15 HG3 0.03 0.05 -0.02 -0.04 1.46 1.48 1sx1A15 LYS 15 HD2 0.02 0.10 -0.03 -0.04 1.69 1.74 1sx1A15 LYS 15 HD3 0.03 -0.07 -0.60 -0.04 1.68 1.00 1sx1A15 LYS 15 HE2 0.02 0.00 -0.10 -0.04 2.99 2.88 1sx1A15 LYS 15 HE3 0.03 -0.25 -0.37 -0.04 2.99 2.36 1sx1A15 TYR 16 H 0.18 0.54 0.11 -0.55 8.29 8.58 1sx1A15 TYR 16 HA 0.05 -0.07 0.51 -0.75 4.56 4.30 1sx1A15 TYR 16 HB2 0.02 0.23 0.16 -0.04 3.06 3.42 1sx1A15 TYR 16 HB3 0.02 -0.03 0.24 -0.04 2.98 3.17 1sx1A15 TYR 16 HD2 0.03 -0.03 0.06 -0.04 7.15 7.17 1sx1A15 TYR 16 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 1sx1A15 LYS 17 H 0.13 0.48 0.11 -0.55 8.42 8.59 1sx1A15 LYS 17 HA -0.04 -0.04 0.07 -0.75 4.32 3.57 1sx1A15 LYS 17 HB2 0.01 0.22 -0.04 -0.04 1.87 2.02 1sx1A15 LYS 17 HB3 0.04 -0.06 0.01 -0.04 1.79 1.74 1sx1A15 LYS 17 HG2 0.06 0.12 -0.01 -0.04 1.46 1.59 1sx1A15 LYS 17 HG3 0.03 -0.04 -0.14 -0.04 1.46 1.26 1sx1A15 LYS 17 HD2 0.02 0.06 -0.09 -0.04 1.69 1.64 1sx1A15 LYS 17 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 1sx1A15 LYS 17 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1sx1A15 LYS 17 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1sx1A15 GLN 18 H 0.04 -0.04 -0.83 -0.55 8.47 7.09 1sx1A15 GLN 18 HA -0.00 0.20 0.56 -0.75 4.36 4.36 1sx1A15 GLN 18 HB2 0.03 -0.11 -0.02 -0.04 2.15 2.00 1sx1A15 GLN 18 HB3 0.02 -0.06 0.01 -0.04 2.02 1.96 1sx1A15 GLN 18 HG2 0.00 0.04 0.08 -0.04 2.40 2.49 1sx1A15 GLN 18 HG3 0.01 0.05 -0.02 -0.04 2.39 2.38 1sx1A15 GLN 18 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1sx1A15 GLN 18 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1sx1A15 CYS 19 H -0.02 0.40 -0.65 -0.55 8.50 7.69 1sx1A15 CYS 19 HA -0.06 0.15 0.60 -0.75 4.58 4.52 1sx1A15 CYS 19 HB2 0.05 0.03 -0.32 -0.04 2.97 2.69 1sx1A15 CYS 19 HB3 0.12 -0.13 0.19 -0.04 2.97 3.10 1sx1A15 HIS 20 H 0.13 0.07 0.17 -0.55 8.41 8.23 1sx1A15 HIS 20 HA -0.10 0.11 0.40 -0.75 4.63 4.29 1sx1A15 HIS 20 HB2 -0.00 -0.10 0.17 -0.04 3.26 3.28 1sx1A15 HIS 20 HB3 -0.10 0.06 0.01 -0.04 3.20 3.12 1sx1A15 HIS 20 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 1sx1A15 HIS 20 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1sx1A15 GLY 21 H -0.44 0.02 -0.04 -0.55 8.43 7.42 1sx1A15 GLY 21 HA2 -0.96 0.04 0.31 -0.51 4.01 2.89 1sx1A15 GLY 21 HA3 -0.77 -0.22 -0.13 -0.51 4.01 2.38 1sx1A15 ARG 22 H -0.14 0.34 -0.40 -0.55 8.46 7.70 1sx1A15 ARG 22 HA -0.06 0.25 0.19 -0.75 4.34 3.96 1sx1A15 ARG 22 HB2 -0.10 0.13 -0.55 -0.04 1.90 1.34 1sx1A15 ARG 22 HB3 -0.06 -0.06 0.12 -0.04 1.80 1.76 1sx1A15 ARG 22 HG2 -0.07 0.05 0.00 -0.04 1.67 1.62 1sx1A15 ARG 22 HG3 -0.07 -0.01 -0.04 -0.04 1.67 1.50 1sx1A15 ARG 22 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.14 1sx1A15 ARG 22 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14