============================================================================= 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 10 0.840 -0.085 0.970 5.496 -99.200 -91.000 TYR 32 0.840 -2.246 -7.197 2.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v56A12 ILE 1 HA 0.01 -0.06 0.21 -0.75 4.18 3.59 1v56A12 ILE 1 HB 0.03 -0.20 0.02 -0.04 1.89 1.70 1v56A12 ILE 1 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 1v56A12 ILE 1 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.10 1v56A12 ILE 1 HG23 0.01 -0.01 -0.42 -0.04 0.93 0.46 1v56A12 ILE 1 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 1v56A12 ARG 2 H 0.00 0.16 0.10 -0.55 8.46 8.18 1v56A12 ARG 2 HA -0.00 0.57 1.14 -0.75 4.34 5.29 1v56A12 ARG 2 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.91 1v56A12 ARG 2 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.76 1v56A12 ARG 2 HG2 -0.00 0.22 0.15 -0.04 1.67 1.99 1v56A12 ARG 2 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.59 1v56A12 ARG 2 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.22 1v56A12 ARG 2 HD3 -0.00 -0.08 0.02 -0.04 3.22 3.12 1v56A12 CYS 3 H -0.01 0.58 -0.00 -0.55 8.50 8.52 1v56A12 CYS 3 HA -0.03 0.16 0.62 -0.75 4.58 4.57 1v56A12 CYS 3 HB2 -0.06 0.01 -0.14 -0.04 2.97 2.74 1v56A12 CYS 3 HB3 -0.04 0.15 -0.49 -0.04 2.97 2.55 1v56A12 SER 4 H -0.04 0.16 0.12 -0.55 8.46 8.15 1v56A12 SER 4 HA -0.02 0.24 0.83 -0.75 4.49 4.78 1v56A12 SER 4 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.87 1v56A12 SER 4 HB3 -0.02 0.04 0.14 -0.04 3.93 4.05 1v56A12 GLY 5 H -0.06 0.10 -0.08 -0.55 8.43 7.84 1v56A12 GLY 5 HA2 -0.05 0.21 0.32 -0.51 4.01 3.98 1v56A12 GLY 5 HA3 -0.07 0.09 0.34 -0.51 4.01 3.86 1v56A12 SER 6 H -0.08 0.28 0.15 -0.55 8.46 8.26 1v56A12 SER 6 HA -0.13 0.01 0.36 -0.75 4.49 3.98 1v56A12 SER 6 HB2 -0.08 -0.00 0.18 -0.04 3.95 4.01 1v56A12 SER 6 HB3 -0.03 0.27 0.13 -0.04 3.93 4.26 1v56A12 ARG 7 H -0.26 0.12 -0.08 -0.55 8.46 7.69 1v56A12 ARG 7 HA -1.46 0.17 0.40 -0.75 4.34 2.69 1v56A12 ARG 7 HB2 -0.15 0.08 0.08 -0.04 1.90 1.86 1v56A12 ARG 7 HB3 -0.15 0.04 0.11 -0.04 1.80 1.76 1v56A12 ARG 7 HG2 -0.09 0.06 0.01 -0.04 1.67 1.61 1v56A12 ARG 7 HG3 -0.16 -0.22 -0.03 -0.04 1.67 1.22 1v56A12 ARG 7 HD2 -0.06 0.04 -0.08 -0.04 3.22 3.08 1v56A12 ARG 7 HD3 -0.06 0.04 -0.06 -0.04 3.22 3.10 1v56A12 ASP 8 H -0.23 0.04 -0.54 -0.55 8.40 7.11 1v56A12 ASP 8 HA -0.11 0.11 0.39 -0.75 4.63 4.26 1v56A12 ASP 8 HB2 -0.09 -0.05 0.08 -0.04 2.71 2.61 1v56A12 ASP 8 HB3 -0.09 0.02 0.06 -0.04 2.70 2.65 1v56A12 CYS 9 H -0.32 0.33 -0.67 -0.55 8.50 7.30 1v56A12 CYS 9 HA -0.03 0.13 0.48 -0.75 4.58 4.41 1v56A12 CYS 9 HB2 -0.07 -0.06 -0.11 -0.04 2.97 2.68 1v56A12 CYS 9 HB3 -0.02 0.14 -0.15 -0.04 2.97 2.90 1v56A12 TYR 10 H -0.29 0.34 -0.24 -0.55 8.29 7.54 1v56A12 TYR 10 HA -0.02 0.12 0.40 -0.75 4.56 4.31 1v56A12 TYR 10 HB2 -0.02 0.04 0.12 -0.04 3.06 3.16 1v56A12 TYR 10 HB3 -0.02 0.01 0.08 -0.04 2.98 3.01 1v56A12 TYR 10 HD2 -0.04 -0.08 -0.14 -0.04 7.15 6.86 1v56A12 TYR 10 HE2 -0.08 -0.08 0.02 -0.04 6.85 6.67 1v56A12 SER 11 H 0.05 0.17 -0.19 -0.55 8.46 7.94 1v56A12 SER 11 HA 0.05 0.05 0.36 -0.75 4.49 4.20 1v56A12 SER 11 HB2 0.00 0.14 0.12 -0.04 3.95 4.17 1v56A12 SER 11 HB3 0.02 -0.00 0.04 -0.04 3.93 3.94 1v56A12 PRO 12 HA 0.02 0.07 0.40 -0.51 4.44 4.42 1v56A12 PRO 12 HB2 0.02 0.06 -0.02 -0.04 2.28 2.29 1v56A12 PRO 12 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1v56A12 PRO 12 HG2 0.03 0.16 0.09 -0.04 2.03 2.27 1v56A12 PRO 12 HG3 0.00 0.12 0.12 -0.04 2.03 2.23 1v56A12 PRO 12 HD2 0.02 -0.15 -0.53 -0.04 3.68 2.97 1v56A12 PRO 12 HD3 0.00 0.15 0.14 -0.04 3.65 3.90 1v56A12 CYS 13 H 0.07 0.65 -0.17 -0.55 8.50 8.50 1v56A12 CYS 13 HA 0.05 -0.03 0.42 -0.75 4.58 4.27 1v56A12 CYS 13 HB2 0.11 0.29 0.08 -0.04 2.97 3.41 1v56A12 CYS 13 HB3 0.09 0.35 0.03 -0.04 2.97 3.40 1v56A12 MET 14 H 0.06 0.84 -0.14 -0.55 8.47 8.69 1v56A12 MET 14 HA 0.02 -0.18 0.31 -0.75 4.52 3.91 1v56A12 MET 14 HB2 0.04 0.11 0.05 -0.04 2.15 2.31 1v56A12 MET 14 HB3 0.03 0.12 0.10 -0.04 2.03 2.24 1v56A12 MET 14 HG2 0.02 -0.04 -0.06 -0.04 2.63 2.50 1v56A12 MET 14 HG3 0.01 -0.02 -0.12 -0.04 2.56 2.40 1v56A12 MET 14 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 1v56A12 LYS 15 H 0.03 0.37 -0.31 -0.55 8.42 7.95 1v56A12 LYS 15 HA 0.01 0.02 0.44 -0.75 4.32 4.04 1v56A12 LYS 15 HB2 0.02 0.15 0.19 -0.04 1.87 2.18 1v56A12 LYS 15 HB3 0.01 -0.06 0.05 -0.04 1.79 1.76 1v56A12 LYS 15 HG2 0.01 -0.07 0.03 -0.04 1.46 1.40 1v56A12 LYS 15 HG3 0.02 0.42 0.14 -0.04 1.46 2.00 1v56A12 LYS 15 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1v56A12 LYS 15 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.56 1v56A12 LYS 15 HE2 0.02 -0.05 -0.26 -0.04 2.99 2.66 1v56A12 LYS 15 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 1v56A12 GLN 16 H 0.03 0.48 -0.15 -0.55 8.47 8.28 1v56A12 GLN 16 HA 0.02 0.01 0.40 -0.75 4.36 4.03 1v56A12 GLN 16 HB2 0.03 0.04 0.31 -0.04 2.15 2.49 1v56A12 GLN 16 HB3 0.02 -0.06 0.03 -0.04 2.02 1.98 1v56A12 GLN 16 HG2 0.03 0.43 0.03 -0.04 2.40 2.85 1v56A12 GLN 16 HG3 0.04 -0.13 0.02 -0.04 2.39 2.27 1v56A12 GLN 16 HE21 0.02 0.06 -0.01 -0.04 6.97 7.00 1v56A12 GLN 16 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1v56A12 THR 17 H 0.02 0.34 0.06 -0.55 8.28 8.15 1v56A12 THR 17 HA 0.01 0.23 0.66 -0.75 4.39 4.54 1v56A12 THR 17 HB 0.02 0.04 -0.21 -0.04 4.32 4.13 1v56A12 THR 17 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.01 1v56A12 GLY 18 H 0.01 0.44 -0.05 -0.55 8.43 8.28 1v56A12 GLY 18 HA2 0.01 0.10 0.42 -0.51 4.01 4.03 1v56A12 GLY 18 HA3 0.00 0.03 0.49 -0.51 4.01 4.03 1v56A12 CYS 19 H 0.02 0.29 -0.25 -0.55 8.50 8.01 1v56A12 CYS 19 HA 0.00 0.20 0.59 -0.75 4.58 4.63 1v56A12 CYS 19 HB2 0.05 -0.12 0.09 -0.04 2.97 2.94 1v56A12 CYS 19 HB3 0.04 0.08 0.04 -0.04 2.97 3.09 1v56A12 PRO 20 HA -0.21 0.13 0.60 -0.51 4.44 4.45 1v56A12 PRO 20 HB2 -0.23 -0.01 -0.04 -0.04 2.28 1.96 1v56A12 PRO 20 HB3 -0.12 0.06 0.03 -0.04 2.02 1.95 1v56A12 PRO 20 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.94 1v56A12 PRO 20 HG3 -0.06 0.11 0.08 -0.04 2.03 2.12 1v56A12 PRO 20 HD2 -0.04 -0.05 0.24 -0.04 3.68 3.78 1v56A12 PRO 20 HD3 -0.03 0.51 0.40 -0.04 3.65 4.50 1v56A12 ASN 21 H -0.13 0.14 0.01 -0.55 8.53 8.00 1v56A12 ASN 21 HA -0.41 0.14 0.74 -0.75 4.76 4.47 1v56A12 ASN 21 HB2 -0.08 -0.05 0.03 -0.04 2.88 2.73 1v56A12 ASN 21 HB3 -0.37 0.03 0.01 -0.04 2.79 2.42 1v56A12 ASN 21 HD21 0.03 -0.05 0.00 -0.04 7.03 6.98 1v56A12 ASN 21 HD22 -0.02 0.07 0.00 -0.04 7.74 7.75 1v56A12 ALA 22 H -0.15 0.27 0.13 -0.55 8.40 8.11 1v56A12 ALA 22 HA -0.06 0.13 0.67 -0.75 4.34 4.33 1v56A12 ALA 22 HB3 0.19 0.02 -0.34 -0.04 1.41 1.25 1v56A12 LYS 23 H 0.15 0.31 0.06 -0.55 8.42 8.40 1v56A12 LYS 23 HA 0.02 0.14 0.96 -0.75 4.32 4.68 1v56A12 LYS 23 HB2 0.24 0.01 -0.08 -0.04 1.87 1.99 1v56A12 LYS 23 HB3 0.22 -0.01 0.15 -0.04 1.79 2.10 1v56A12 LYS 23 HG2 0.07 0.06 -0.18 -0.04 1.46 1.38 1v56A12 LYS 23 HG3 0.06 0.00 0.02 -0.04 1.46 1.50 1v56A12 LYS 23 HD2 0.09 0.02 -0.03 -0.04 1.69 1.73 1v56A12 LYS 23 HD3 0.22 -0.00 -0.04 -0.04 1.68 1.81 1v56A12 LYS 23 HE2 0.15 -0.03 -0.02 -0.04 2.99 3.05 1v56A12 LYS 23 HE3 0.08 0.01 -0.05 -0.04 2.99 2.99 1v56A12 CYS 24 H -0.00 0.09 -0.05 -0.55 8.50 7.99 1v56A12 CYS 24 HA 0.02 0.08 0.21 -0.75 4.58 4.13 1v56A12 CYS 24 HB2 -0.04 0.08 -0.40 -0.04 2.97 2.56 1v56A12 CYS 24 HB3 -0.03 -0.10 -0.29 -0.04 2.97 2.51 1v56A12 ILE 25 H 0.02 0.62 0.29 -0.55 8.25 8.64 1v56A12 ILE 25 HA 0.02 0.17 0.84 -0.75 4.18 4.46 1v56A12 ILE 25 HB 0.02 0.01 0.22 -0.04 1.89 2.10 1v56A12 ILE 25 HG12 0.05 0.17 0.10 -0.04 1.49 1.77 1v56A12 ILE 25 HG13 0.04 -0.02 0.04 -0.04 1.21 1.22 1v56A12 ILE 25 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1v56A12 ILE 25 HD13 0.05 0.00 -0.13 -0.04 0.88 0.76 1v56A12 ASN 26 H 0.01 0.35 0.12 -0.55 8.53 8.47 1v56A12 ASN 26 HA 0.00 0.25 0.92 -0.75 4.76 5.18 1v56A12 ASN 26 HB2 0.01 0.01 0.14 -0.04 2.88 2.99 1v56A12 ASN 26 HB3 0.00 0.04 0.19 -0.04 2.79 2.98 1v56A12 ASN 26 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1v56A12 ASN 26 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1v56A12 LYS 27 H -0.00 0.16 -0.31 -0.55 8.42 7.72 1v56A12 LYS 27 HA -0.01 0.31 0.35 -0.75 4.32 4.21 1v56A12 LYS 27 HB2 -0.00 0.22 0.14 -0.04 1.87 2.18 1v56A12 LYS 27 HB3 -0.01 -0.05 0.24 -0.04 1.79 1.94 1v56A12 LYS 27 HG2 -0.00 -0.08 -0.34 -0.04 1.46 0.99 1v56A12 LYS 27 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 1v56A12 LYS 27 HD2 -0.01 0.03 0.09 -0.04 1.69 1.76 1v56A12 LYS 27 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1v56A12 LYS 27 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1v56A12 LYS 27 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1v56A12 SER 28 H 0.00 -0.10 -0.34 -0.55 8.46 7.48 1v56A12 SER 28 HA 0.01 0.35 0.53 -0.75 4.49 4.62 1v56A12 SER 28 HB2 0.01 0.15 -0.10 -0.04 3.95 3.96 1v56A12 SER 28 HB3 0.01 -0.14 -0.06 -0.04 3.93 3.70 1v56A12 CYS 29 H 0.03 0.36 0.08 -0.55 8.50 8.41 1v56A12 CYS 29 HA 0.05 0.19 0.99 -0.75 4.58 5.05 1v56A12 CYS 29 HB2 0.08 0.07 -0.37 -0.04 2.97 2.72 1v56A12 CYS 29 HB3 0.06 0.28 -0.68 -0.04 2.97 2.59 1v56A12 LYS 30 H 0.11 0.21 0.19 -0.55 8.42 8.37 1v56A12 LYS 30 HA 0.05 0.22 0.86 -0.75 4.32 4.70 1v56A12 LYS 30 HB2 0.02 0.08 -0.03 -0.04 1.87 1.90 1v56A12 LYS 30 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 1v56A12 LYS 30 HG2 0.05 0.02 0.04 -0.04 1.46 1.53 1v56A12 LYS 30 HG3 0.16 -0.12 0.09 -0.04 1.46 1.55 1v56A12 LYS 30 HD2 -0.07 0.04 -0.08 -0.04 1.69 1.53 1v56A12 LYS 30 HD3 -0.16 -0.02 -0.08 -0.04 1.68 1.38 1v56A12 LYS 30 HE2 -0.20 -0.14 -0.47 -0.04 2.99 2.14 1v56A12 LYS 30 HE3 -0.02 0.10 -0.58 -0.04 2.99 2.45 1v56A12 CYS 31 H 0.06 0.21 0.15 -0.55 8.50 8.36 1v56A12 CYS 31 HA 0.14 0.12 0.60 -0.75 4.58 4.69 1v56A12 CYS 31 HB2 0.06 -0.30 0.05 -0.04 2.97 2.74 1v56A12 CYS 31 HB3 0.06 0.11 0.12 -0.04 2.97 3.23 1v56A12 TYR 32 H 0.32 0.42 0.28 -0.55 8.29 8.76 1v56A12 TYR 32 HA 0.01 0.10 0.39 -0.75 4.56 4.30 1v56A12 TYR 32 HB2 -0.00 0.30 0.10 -0.04 3.06 3.41 1v56A12 TYR 32 HB3 -0.01 0.00 0.00 -0.04 2.98 2.93 1v56A12 TYR 32 HD2 0.01 0.06 -0.06 -0.04 7.15 7.12 1v56A12 TYR 32 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1v56A12 GLY 33 H 0.11 -0.04 -0.29 -0.55 8.43 7.66 1v56A12 GLY 33 HA2 0.04 0.13 0.41 -0.51 4.01 4.09 1v56A12 GLY 33 HA3 0.04 0.03 0.19 -0.51 4.01 3.76 1v56A12 CYS 34 H 0.04 -0.05 -0.30 -0.55 8.50 7.65 1v56A12 CYS 34 HA 0.01 0.15 0.26 -0.75 4.58 4.25 1v56A12 CYS 34 HB2 0.01 0.03 0.05 -0.04 2.97 3.02 1v56A12 CYS 34 HB3 0.02 -0.04 0.03 -0.04 2.97 2.94