============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 17 0.840 -15.310 11.229 -12.754 -99.200 -91.000 TYR 18 0.840 -7.247 13.478 -15.374 -99.200 -91.000 TYR 25 0.840 -8.766 -7.326 -14.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cz6A12 ARG 1 HA 0.00 -0.05 0.20 -0.75 4.34 3.73 1cz6A12 ARG 1 HB2 0.00 -0.01 -0.02 -0.04 1.90 1.83 1cz6A12 ARG 1 HB3 0.00 -0.07 0.06 -0.04 1.80 1.74 1cz6A12 ARG 1 HG2 0.00 -0.01 0.05 -0.04 1.67 1.66 1cz6A12 ARG 1 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1cz6A12 ARG 1 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 1cz6A12 ARG 1 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1cz6A12 SER 2 H 0.00 -0.01 0.09 -0.55 8.46 7.99 1cz6A12 SER 2 HA 0.00 -0.06 0.35 -0.75 4.49 4.03 1cz6A12 SER 2 HB2 0.00 0.27 0.24 -0.04 3.95 4.42 1cz6A12 SER 2 HB3 0.00 -0.10 0.21 -0.04 3.93 4.00 1cz6A12 VAL 3 H 0.00 0.13 0.21 -0.55 8.24 8.03 1cz6A12 VAL 3 HA 0.00 0.19 0.80 -0.75 4.13 4.37 1cz6A12 VAL 3 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 1cz6A12 VAL 3 HG13 0.00 0.05 0.09 -0.04 0.97 1.07 1cz6A12 VAL 3 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 1cz6A12 CYS 4 H 0.01 0.09 0.14 -0.55 8.50 8.19 1cz6A12 CYS 4 HA 0.01 0.16 0.75 -0.75 4.58 4.75 1cz6A12 CYS 4 HB2 0.01 0.09 0.05 -0.04 2.97 3.08 1cz6A12 CYS 4 HB3 0.01 0.03 0.04 -0.04 2.97 3.01 1cz6A12 ARG 5 H 0.01 0.05 0.25 -0.55 8.46 8.22 1cz6A12 ARG 5 HA -0.00 0.17 0.70 -0.75 4.34 4.45 1cz6A12 ARG 5 HB2 -0.00 0.04 0.10 -0.04 1.90 2.00 1cz6A12 ARG 5 HB3 0.00 0.08 -0.09 -0.04 1.80 1.74 1cz6A12 ARG 5 HG2 0.01 -0.20 -0.04 -0.04 1.67 1.41 1cz6A12 ARG 5 HG3 0.01 0.10 -0.17 -0.04 1.67 1.58 1cz6A12 ARG 5 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 1cz6A12 ARG 5 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1cz6A12 GLN 6 H 0.00 0.16 0.13 -0.55 8.47 8.21 1cz6A12 GLN 6 HA 0.05 0.26 0.64 -0.75 4.36 4.56 1cz6A12 GLN 6 HB2 0.02 -0.01 0.00 -0.04 2.15 2.13 1cz6A12 GLN 6 HB3 0.19 -0.02 -0.10 -0.04 2.02 2.05 1cz6A12 GLN 6 HG2 0.06 0.01 -0.42 -0.04 2.40 2.01 1cz6A12 GLN 6 HG3 0.01 -0.09 -0.24 -0.04 2.39 2.03 1cz6A12 GLN 6 HE21 0.06 -0.00 -0.10 -0.04 6.97 6.89 1cz6A12 GLN 6 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 1cz6A12 ILE 7 H 0.05 0.80 0.41 -0.55 8.25 8.97 1cz6A12 ILE 7 HA 0.05 0.14 0.77 -0.75 4.18 4.38 1cz6A12 ILE 7 HB -0.02 0.09 -0.02 -0.04 1.89 1.90 1cz6A12 ILE 7 HG12 0.02 -0.03 -0.28 -0.04 1.49 1.15 1cz6A12 ILE 7 HG13 0.01 0.00 -0.10 -0.04 1.21 1.07 1cz6A12 ILE 7 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.80 1cz6A12 ILE 7 HD13 0.02 0.05 -0.17 -0.04 0.88 0.74 1cz6A12 LYS 8 H -0.01 0.15 0.06 -0.55 8.42 8.06 1cz6A12 LYS 8 HA -0.20 0.41 0.79 -0.75 4.32 4.57 1cz6A12 LYS 8 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1cz6A12 LYS 8 HB3 -0.07 -0.02 0.18 -0.04 1.79 1.84 1cz6A12 LYS 8 HG2 -0.10 -0.03 -0.04 -0.04 1.46 1.25 1cz6A12 LYS 8 HG3 -0.18 0.02 -0.14 -0.04 1.46 1.12 1cz6A12 LYS 8 HD2 -0.71 0.11 -0.25 -0.04 1.69 0.79 1cz6A12 LYS 8 HD3 -0.15 -0.04 -0.12 -0.04 1.68 1.32 1cz6A12 LYS 8 HE2 -0.38 0.09 -0.23 -0.04 2.99 2.43 1cz6A12 LYS 8 HE3 -0.94 -0.03 -0.12 -0.04 2.99 1.85 1cz6A12 ILE 9 H -0.25 0.57 0.22 -0.55 8.25 8.24 1cz6A12 ILE 9 HA -0.17 0.04 0.47 -0.75 4.18 3.76 1cz6A12 ILE 9 HB -0.26 0.04 0.06 -0.04 1.89 1.68 1cz6A12 ILE 9 HG12 -0.29 -0.00 -0.08 -0.04 1.49 1.08 1cz6A12 ILE 9 HG13 -0.32 -0.00 -0.26 -0.04 1.21 0.59 1cz6A12 ILE 9 HG23 -1.22 0.03 -0.10 -0.04 0.93 -0.40 1cz6A12 ILE 9 HD13 -0.10 0.00 0.01 -0.04 0.88 0.76 1cz6A12 CYS 10 H -0.12 0.16 0.19 -0.55 8.50 8.19 1cz6A12 CYS 10 HA -0.06 0.26 1.07 -0.75 4.58 5.09 1cz6A12 CYS 10 HB2 -0.07 0.12 -0.04 -0.04 2.97 2.94 1cz6A12 CYS 10 HB3 -0.04 -0.04 0.08 -0.04 2.97 2.93 1cz6A12 ARG 11 H 0.05 0.82 0.20 -0.55 8.46 8.99 1cz6A12 ARG 11 HA 0.02 0.15 0.88 -0.75 4.34 4.63 1cz6A12 ARG 11 HB2 0.14 -0.01 0.12 -0.04 1.90 2.11 1cz6A12 ARG 11 HB3 0.06 -0.01 -0.02 -0.04 1.80 1.78 1cz6A12 ARG 11 HG2 0.03 0.03 -0.05 -0.04 1.67 1.64 1cz6A12 ARG 11 HG3 -0.00 -0.01 -0.65 -0.04 1.67 0.97 1cz6A12 ARG 11 HD2 0.04 0.01 -0.13 -0.04 3.22 3.11 1cz6A12 ARG 11 HD3 0.22 0.01 -0.15 -0.04 3.22 3.27 1cz6A12 ARG 12 H 0.01 0.23 0.06 -0.55 8.46 8.21 1cz6A12 ARG 12 HA 0.01 0.06 0.34 -0.75 4.34 4.00 1cz6A12 ARG 12 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 1cz6A12 ARG 12 HB3 0.01 0.06 -0.01 -0.04 1.80 1.81 1cz6A12 ARG 12 HG2 0.00 -0.02 0.08 -0.04 1.67 1.70 1cz6A12 ARG 12 HG3 0.00 0.03 0.05 -0.04 1.67 1.72 1cz6A12 ARG 12 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1cz6A12 ARG 12 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1cz6A12 ARG 13 H 0.02 0.05 -0.40 -0.55 8.46 7.58 1cz6A12 ARG 13 HA 0.01 0.22 0.85 -0.75 4.34 4.66 1cz6A12 ARG 13 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.80 1cz6A12 ARG 13 HB3 0.01 -0.00 0.09 -0.04 1.80 1.86 1cz6A12 ARG 13 HG2 0.00 0.04 0.12 -0.04 1.67 1.79 1cz6A12 ARG 13 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1cz6A12 ARG 13 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 1cz6A12 ARG 13 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 1cz6A12 GLY 14 H 0.04 0.43 -0.15 -0.55 8.43 8.20 1cz6A12 GLY 14 HA2 -0.00 0.13 0.74 -0.51 4.01 4.36 1cz6A12 GLY 14 HA3 0.09 -0.04 0.29 -0.51 4.01 3.84 1cz6A12 GLY 15 H 0.09 0.54 0.28 -0.55 8.43 8.79 1cz6A12 GLY 15 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 1cz6A12 GLY 15 HA3 0.06 0.21 0.75 -0.51 4.01 4.51 1cz6A12 CYS 16 H 0.08 0.25 0.11 -0.55 8.50 8.39 1cz6A12 CYS 16 HA -0.02 0.36 1.05 -0.75 4.58 5.21 1cz6A12 CYS 16 HB2 -0.00 -0.07 0.02 -0.04 2.97 2.87 1cz6A12 CYS 16 HB3 -0.05 0.00 0.10 -0.04 2.97 2.98 1cz6A12 TYR 17 H -0.30 0.73 0.18 -0.55 8.29 8.35 1cz6A12 TYR 17 HA -0.30 0.16 0.77 -0.75 4.56 4.44 1cz6A12 TYR 17 HB2 -0.04 -0.08 0.07 -0.04 3.06 2.96 1cz6A12 TYR 17 HB3 -0.07 0.07 -0.15 -0.04 2.98 2.78 1cz6A12 TYR 17 HD2 -0.02 -0.07 -0.52 -0.04 7.15 6.50 1cz6A12 TYR 17 HE2 -0.01 -0.01 -0.22 -0.04 6.85 6.57 1cz6A12 TYR 18 H 0.13 0.16 0.11 -0.55 8.29 8.14 1cz6A12 TYR 18 HA -0.02 0.36 0.91 -0.75 4.56 5.07 1cz6A12 TYR 18 HB2 0.06 -0.01 0.20 -0.04 3.06 3.26 1cz6A12 TYR 18 HB3 0.03 -0.02 0.02 -0.04 2.98 2.96 1cz6A12 TYR 18 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 1cz6A12 TYR 18 HE2 0.01 0.00 -0.09 -0.04 6.85 6.74 1cz6A12 LYS 19 H 0.00 0.55 0.39 -0.55 8.42 8.81 1cz6A12 LYS 19 HA 0.09 0.15 0.86 -0.75 4.32 4.67 1cz6A12 LYS 19 HB2 -0.12 -0.03 -0.16 -0.04 1.87 1.52 1cz6A12 LYS 19 HB3 -0.15 -0.00 0.08 -0.04 1.79 1.67 1cz6A12 LYS 19 HG2 0.11 -0.01 0.05 -0.04 1.46 1.57 1cz6A12 LYS 19 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 1cz6A12 LYS 19 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1cz6A12 LYS 19 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1cz6A12 LYS 19 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.82 1cz6A12 LYS 19 HE3 -0.05 -0.08 -0.06 -0.04 2.99 2.76 1cz6A12 CYS 20 H 0.04 0.10 0.13 -0.55 8.50 8.22 1cz6A12 CYS 20 HA 0.03 0.37 0.72 -0.75 4.58 4.94 1cz6A12 CYS 20 HB2 0.02 0.02 0.01 -0.04 2.97 2.99 1cz6A12 CYS 20 HB3 0.03 0.01 0.07 -0.04 2.97 3.04 1cz6A12 THR 21 H 0.02 0.10 0.19 -0.55 8.28 8.04 1cz6A12 THR 21 HA 0.01 0.26 0.86 -0.75 4.39 4.77 1cz6A12 THR 21 HB 0.01 0.12 -0.03 -0.04 4.32 4.38 1cz6A12 THR 21 HG23 0.02 0.02 -0.03 -0.04 1.22 1.18 1cz6A12 ASN 22 H 0.02 0.10 0.18 -0.55 8.53 8.27 1cz6A12 ASN 22 HA 0.01 0.05 0.31 -0.75 4.76 4.38 1cz6A12 ASN 22 HB2 0.01 -0.11 -0.08 -0.04 2.88 2.65 1cz6A12 ASN 22 HB3 0.01 0.24 0.12 -0.04 2.79 3.11 1cz6A12 ASN 22 HD21 0.01 0.00 0.04 -0.04 7.03 7.03 1cz6A12 ASN 22 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 1cz6A12 ARG 23 H 0.03 -0.10 -0.68 -0.55 8.46 7.15 1cz6A12 ARG 23 HA 0.03 0.23 0.63 -0.75 4.34 4.48 1cz6A12 ARG 23 HB2 0.04 -0.02 0.00 -0.04 1.90 1.87 1cz6A12 ARG 23 HB3 0.05 -0.06 0.04 -0.04 1.80 1.79 1cz6A12 ARG 23 HG2 0.00 0.07 -0.03 -0.04 1.67 1.67 1cz6A12 ARG 23 HG3 0.01 0.11 -0.34 -0.04 1.67 1.41 1cz6A12 ARG 23 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 1cz6A12 ARG 23 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1cz6A12 PRO 24 HA 0.04 0.05 0.50 -0.51 4.44 4.51 1cz6A12 PRO 24 HB2 0.03 0.06 0.17 -0.04 2.28 2.50 1cz6A12 PRO 24 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1cz6A12 PRO 24 HG2 0.05 0.06 0.03 -0.04 2.03 2.12 1cz6A12 PRO 24 HG3 0.03 0.07 0.02 -0.04 2.03 2.10 1cz6A12 PRO 24 HD2 0.03 0.20 -0.00 -0.04 3.68 3.87 1cz6A12 PRO 24 HD3 0.03 0.06 -0.24 -0.04 3.65 3.46 1cz6A12 TYR 25 H 0.12 0.61 -0.01 -0.55 8.29 8.46 1cz6A12 TYR 25 HA -0.00 0.19 0.54 -0.75 4.56 4.54 1cz6A12 TYR 25 HB2 -0.00 0.01 -0.26 -0.04 3.06 2.77 1cz6A12 TYR 25 HB3 -0.00 0.05 -0.04 -0.04 2.98 2.95 1cz6A12 TYR 25 HD2 -0.00 0.02 0.00 -0.04 7.15 7.13 1cz6A12 TYR 25 HE2 -0.00 -0.01 0.00 -0.04 6.85 6.80