============================================================================= 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 15 0.840 -1.447 -5.184 4.747 -99.200 -91.000 TYR 37 0.840 -1.533 -1.042 -7.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z3sA9 GLY 1 HA2 -0.29 -0.16 0.31 -0.51 4.01 3.37 2z3sA9 GLY 1 HA3 -0.61 -0.04 0.16 -0.51 4.01 3.01 2z3sA9 VAL 2 H -0.25 0.08 0.11 -0.55 8.24 7.63 2z3sA9 VAL 2 HA -0.13 0.09 0.37 -0.75 4.13 3.71 2z3sA9 VAL 2 HB -0.12 -0.03 0.10 -0.04 2.12 2.02 2z3sA9 VAL 2 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.69 2z3sA9 VAL 2 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.79 2z3sA9 PRO 3 HA -0.09 0.08 0.40 -0.51 4.44 4.32 2z3sA9 PRO 3 HB2 -0.03 -0.05 0.24 -0.04 2.28 2.41 2z3sA9 PRO 3 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2z3sA9 PRO 3 HG2 -0.03 -0.03 0.12 -0.04 2.03 2.04 2z3sA9 PRO 3 HG3 -0.05 0.13 0.13 -0.04 2.03 2.20 2z3sA9 PRO 3 HD2 -0.06 0.02 0.14 -0.04 3.68 3.74 2z3sA9 PRO 3 HD3 -0.09 0.24 0.29 -0.04 3.65 4.05 2z3sA9 ILE 4 H -0.08 0.47 0.36 -0.55 8.25 8.45 2z3sA9 ILE 4 HA -0.03 0.09 0.75 -0.75 4.18 4.23 2z3sA9 ILE 4 HB -0.03 0.00 0.19 -0.04 1.89 2.01 2z3sA9 ILE 4 HG12 -0.07 0.15 -0.17 -0.04 1.49 1.36 2z3sA9 ILE 4 HG13 -0.04 -0.01 -0.07 -0.04 1.21 1.05 2z3sA9 ILE 4 HG23 -0.01 -0.04 -0.09 -0.04 0.93 0.75 2z3sA9 ILE 4 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.70 2z3sA9 ASN 5 H -0.01 0.17 0.11 -0.55 8.53 8.25 2z3sA9 ASN 5 HA 0.00 0.19 0.63 -0.75 4.76 4.83 2z3sA9 ASN 5 HB2 -0.00 -0.03 0.20 -0.04 2.88 3.01 2z3sA9 ASN 5 HB3 -0.00 -0.00 0.16 -0.04 2.79 2.90 2z3sA9 ASN 5 HD21 -0.01 -0.05 0.10 -0.04 7.03 7.03 2z3sA9 ASN 5 HD22 -0.01 0.05 0.02 -0.04 7.74 7.77 2z3sA9 VAL 6 H -0.00 0.49 -0.35 -0.55 8.24 7.83 2z3sA9 VAL 6 HA -0.00 0.07 0.73 -0.75 4.13 4.17 2z3sA9 VAL 6 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 2z3sA9 VAL 6 HG13 -0.01 -0.02 0.07 -0.04 0.97 0.98 2z3sA9 VAL 6 HG23 -0.00 0.10 0.04 -0.04 0.95 1.05 2z3sA9 SER 7 H -0.00 0.09 0.18 -0.55 8.46 8.18 2z3sA9 SER 7 HA -0.00 0.22 0.43 -0.75 4.49 4.38 2z3sA9 SER 7 HB2 -0.00 -0.07 0.02 -0.04 3.95 3.86 2z3sA9 SER 7 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2z3sA9 CYS 8 H -0.00 0.21 -0.14 -0.55 8.50 8.02 2z3sA9 CYS 8 HA -0.01 0.22 0.68 -0.75 4.58 4.71 2z3sA9 CYS 8 HB2 -0.01 0.01 -0.53 -0.04 2.97 2.40 2z3sA9 CYS 8 HB3 -0.01 -0.08 -0.04 -0.04 2.97 2.80 2z3sA9 THR 9 H -0.00 0.11 -0.29 -0.55 8.28 7.55 2z3sA9 THR 9 HA 0.00 0.22 0.78 -0.75 4.39 4.64 2z3sA9 THR 9 HB 0.01 0.04 -0.04 -0.04 4.32 4.29 2z3sA9 THR 9 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 2z3sA9 GLY 10 H 0.01 0.09 0.02 -0.55 8.43 8.00 2z3sA9 GLY 10 HA2 0.02 0.25 0.90 -0.51 4.01 4.67 2z3sA9 GLY 10 HA3 0.02 0.00 0.31 -0.51 4.01 3.84 2z3sA9 SER 11 H 0.04 0.29 0.10 -0.55 8.46 8.34 2z3sA9 SER 11 HA -0.02 0.15 0.45 -0.75 4.49 4.32 2z3sA9 SER 11 HB2 0.13 -0.02 0.11 -0.04 3.95 4.13 2z3sA9 SER 11 HB3 0.18 0.07 0.07 -0.04 3.93 4.20 2z3sA9 LYS 12 H 0.09 0.12 -0.16 -0.55 8.42 7.93 2z3sA9 LYS 12 HA 0.25 0.12 0.45 -0.75 4.32 4.39 2z3sA9 LYS 12 HB2 0.06 -0.03 0.05 -0.04 1.87 1.91 2z3sA9 LYS 12 HB3 0.06 0.07 0.02 -0.04 1.79 1.90 2z3sA9 LYS 12 HG2 0.07 -0.05 0.04 -0.04 1.46 1.48 2z3sA9 LYS 12 HG3 0.03 0.06 0.02 -0.04 1.46 1.54 2z3sA9 LYS 12 HD2 0.02 0.04 0.03 -0.04 1.69 1.73 2z3sA9 LYS 12 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.69 2z3sA9 LYS 12 HE2 -0.10 0.04 -0.00 -0.04 2.99 2.89 2z3sA9 LYS 12 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2z3sA9 ASP 13 H 0.05 0.05 -0.46 -0.55 8.40 7.49 2z3sA9 ASP 13 HA 0.03 0.09 0.41 -0.75 4.63 4.41 2z3sA9 ASP 13 HB2 0.01 0.10 0.04 -0.04 2.71 2.83 2z3sA9 ASP 13 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 2z3sA9 CYS 14 H 0.01 0.15 -0.73 -0.55 8.50 7.38 2z3sA9 CYS 14 HA -0.04 0.16 0.75 -0.75 4.58 4.70 2z3sA9 CYS 14 HB2 -0.08 0.01 0.03 -0.04 2.97 2.88 2z3sA9 CYS 14 HB3 -0.22 0.18 0.20 -0.04 2.97 3.08 2z3sA9 TYR 15 H 0.02 0.53 0.13 -0.55 8.29 8.42 2z3sA9 TYR 15 HA 0.01 0.02 0.29 -0.75 4.56 4.12 2z3sA9 TYR 15 HB2 0.01 -0.02 0.19 -0.04 3.06 3.20 2z3sA9 TYR 15 HB3 0.01 0.01 0.01 -0.04 2.98 2.97 2z3sA9 TYR 15 HD2 0.01 -0.03 -0.09 -0.04 7.15 6.99 2z3sA9 TYR 15 HE2 0.01 0.03 0.03 -0.04 6.85 6.88 2z3sA9 ALA 16 H 0.11 0.48 -0.23 -0.55 8.40 8.22 2z3sA9 ALA 16 HA 0.06 0.02 0.35 -0.75 4.34 4.01 2z3sA9 ALA 16 HB3 0.04 0.01 0.05 -0.04 1.41 1.46 2z3sA9 PRO 17 HA 0.01 0.02 0.39 -0.51 4.44 4.35 2z3sA9 PRO 17 HB2 -0.01 0.08 0.04 -0.04 2.28 2.36 2z3sA9 PRO 17 HB3 -0.01 -0.03 0.05 -0.04 2.02 2.00 2z3sA9 PRO 17 HG2 0.00 0.19 0.15 -0.04 2.03 2.32 2z3sA9 PRO 17 HG3 0.01 -0.05 0.07 -0.04 2.03 2.01 2z3sA9 PRO 17 HD2 0.02 0.10 -0.57 -0.04 3.68 3.19 2z3sA9 PRO 17 HD3 0.02 0.01 -0.00 -0.04 3.65 3.64 2z3sA9 CYS 18 H 0.01 0.57 -0.31 -0.55 8.50 8.23 2z3sA9 CYS 18 HA -0.00 0.00 0.17 -0.75 4.58 3.99 2z3sA9 CYS 18 HB2 0.03 0.05 -0.02 -0.04 2.97 2.99 2z3sA9 CYS 18 HB3 0.03 0.00 -0.15 -0.04 2.97 2.80 2z3sA9 ARG 19 H 0.06 0.71 -0.15 -0.55 8.46 8.53 2z3sA9 ARG 19 HA 0.05 0.13 0.17 -0.75 4.34 3.93 2z3sA9 ARG 19 HB2 0.09 -0.03 0.11 -0.04 1.90 2.02 2z3sA9 ARG 19 HB3 0.05 0.03 0.15 -0.04 1.80 1.99 2z3sA9 ARG 19 HG2 0.02 -0.02 -0.16 -0.04 1.67 1.47 2z3sA9 ARG 19 HG3 0.03 0.15 0.09 -0.04 1.67 1.90 2z3sA9 ARG 19 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2z3sA9 ARG 19 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.15 2z3sA9 LYS 20 H 0.02 0.55 -0.12 -0.55 8.42 8.32 2z3sA9 LYS 20 HA 0.01 0.01 0.36 -0.75 4.32 3.94 2z3sA9 LYS 20 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 2z3sA9 LYS 20 HB3 0.00 -0.06 0.00 -0.04 1.79 1.70 2z3sA9 LYS 20 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 2z3sA9 LYS 20 HG3 0.02 0.20 0.10 -0.04 1.46 1.74 2z3sA9 LYS 20 HD2 0.01 -0.07 -0.06 -0.04 1.69 1.52 2z3sA9 LYS 20 HD3 0.01 -0.02 -0.15 -0.04 1.68 1.49 2z3sA9 LYS 20 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2z3sA9 LYS 20 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2z3sA9 GLN 21 H 0.00 0.58 -0.18 -0.55 8.47 8.33 2z3sA9 GLN 21 HA -0.01 0.02 0.33 -0.75 4.36 3.94 2z3sA9 GLN 21 HB2 -0.02 0.20 0.11 -0.04 2.15 2.40 2z3sA9 GLN 21 HB3 -0.04 -0.04 -0.05 -0.04 2.02 1.84 2z3sA9 GLN 21 HG2 -0.03 -0.06 -0.04 -0.04 2.40 2.23 2z3sA9 GLN 21 HG3 -0.02 -0.03 -0.00 -0.04 2.39 2.29 2z3sA9 GLN 21 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.85 2z3sA9 GLN 21 HE22 -0.01 -0.05 -0.09 -0.04 7.69 7.51 2z3sA9 THR 22 H -0.01 0.56 -0.08 -0.55 8.28 8.21 2z3sA9 THR 22 HA -0.02 0.20 0.78 -0.75 4.39 4.60 2z3sA9 THR 22 HB -0.05 -0.05 -0.10 -0.04 4.32 4.08 2z3sA9 THR 22 HG23 0.00 0.05 -0.45 -0.04 1.22 0.78 2z3sA9 GLY 23 H 0.01 0.35 -0.29 -0.55 8.43 7.96 2z3sA9 GLY 23 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 2z3sA9 GLY 23 HA3 0.01 0.03 0.57 -0.51 4.01 4.10 2z3sA9 CYS 24 H 0.02 0.41 0.07 -0.55 8.50 8.45 2z3sA9 CYS 24 HA 0.04 0.13 0.56 -0.75 4.58 4.56 2z3sA9 CYS 24 HB2 0.03 -0.23 0.20 -0.04 2.97 2.94 2z3sA9 CYS 24 HB3 0.04 0.03 -0.04 -0.04 2.97 2.96 2z3sA9 PRO 25 HA 0.09 0.09 0.10 -0.51 4.44 4.20 2z3sA9 PRO 25 HB2 0.29 -0.05 0.26 -0.04 2.28 2.74 2z3sA9 PRO 25 HB3 0.23 0.02 0.07 -0.04 2.02 2.30 2z3sA9 PRO 25 HG2 0.07 -0.03 0.11 -0.04 2.03 2.14 2z3sA9 PRO 25 HG3 0.08 0.14 0.11 -0.04 2.03 2.31 2z3sA9 PRO 25 HD2 0.06 0.04 0.10 -0.04 3.68 3.84 2z3sA9 PRO 25 HD3 0.04 0.24 0.37 -0.04 3.65 4.26 2z3sA9 ASN 26 H 0.07 0.86 0.24 -0.55 8.53 9.15 2z3sA9 ASN 26 HA 0.06 0.08 0.88 -0.75 4.76 5.03 2z3sA9 ASN 26 HB2 0.10 0.16 -0.04 -0.04 2.88 3.05 2z3sA9 ASN 26 HB3 0.05 -0.07 0.04 -0.04 2.79 2.76 2z3sA9 ASN 26 HD21 0.06 0.07 -0.14 -0.04 7.03 6.98 2z3sA9 ASN 26 HD22 0.04 -0.06 -0.15 -0.04 7.74 7.53 2z3sA9 ALA 27 H -0.01 0.32 -0.18 -0.55 8.40 7.98 2z3sA9 ALA 27 HA 0.01 0.36 0.75 -0.75 4.34 4.70 2z3sA9 ALA 27 HB3 -0.27 -0.02 -0.11 -0.04 1.41 0.96 2z3sA9 LYS 28 H 0.02 0.81 0.31 -0.55 8.42 9.00 2z3sA9 LYS 28 HA -0.05 0.15 0.83 -0.75 4.32 4.50 2z3sA9 LYS 28 HB2 -0.05 -0.03 0.29 -0.04 1.87 2.04 2z3sA9 LYS 28 HB3 -0.06 -0.01 0.08 -0.04 1.79 1.76 2z3sA9 LYS 28 HG2 -0.07 0.00 -0.09 -0.04 1.46 1.26 2z3sA9 LYS 28 HG3 -0.09 0.13 -0.05 -0.04 1.46 1.42 2z3sA9 LYS 28 HD2 -0.27 -0.00 0.01 -0.04 1.69 1.38 2z3sA9 LYS 28 HD3 -0.12 -0.03 -0.01 -0.04 1.68 1.47 2z3sA9 LYS 28 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.77 2z3sA9 LYS 28 HE3 -0.27 0.05 -0.04 -0.04 2.99 2.70 2z3sA9 CYS 29 H -0.09 0.34 -0.10 -0.55 8.50 8.10 2z3sA9 CYS 29 HA -0.04 0.07 0.72 -0.75 4.58 4.57 2z3sA9 CYS 29 HB2 -0.13 -0.01 0.03 -0.04 2.97 2.81 2z3sA9 CYS 29 HB3 -0.06 -0.00 0.13 -0.04 2.97 3.00 2z3sA9 ILE 30 H -0.02 0.61 0.42 -0.55 8.25 8.71 2z3sA9 ILE 30 HA -0.02 0.13 0.78 -0.75 4.18 4.31 2z3sA9 ILE 30 HB -0.01 0.04 0.07 -0.04 1.89 1.94 2z3sA9 ILE 30 HG12 -0.03 -0.02 -0.14 -0.04 1.49 1.26 2z3sA9 ILE 30 HG13 -0.03 0.19 -0.10 -0.04 1.21 1.23 2z3sA9 ILE 30 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.84 2z3sA9 ILE 30 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 2z3sA9 ASN 31 H -0.01 0.15 0.09 -0.55 8.53 8.22 2z3sA9 ASN 31 HA -0.01 0.13 0.28 -0.75 4.76 4.41 2z3sA9 ASN 31 HB2 -0.01 0.01 0.15 -0.04 2.88 2.99 2z3sA9 ASN 31 HB3 -0.00 -0.00 0.23 -0.04 2.79 2.98 2z3sA9 ASN 31 HD21 -0.00 -0.01 0.10 -0.04 7.03 7.08 2z3sA9 ASN 31 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2z3sA9 LYS 32 H -0.01 0.69 0.52 -0.55 8.42 9.07 2z3sA9 LYS 32 HA -0.00 -0.02 0.26 -0.75 4.32 3.81 2z3sA9 LYS 32 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 2z3sA9 LYS 32 HB3 -0.00 0.26 0.26 -0.04 1.79 2.26 2z3sA9 LYS 32 HG2 -0.00 0.09 -0.30 -0.04 1.46 1.21 2z3sA9 LYS 32 HG3 -0.00 -0.02 -0.13 -0.04 1.46 1.27 2z3sA9 LYS 32 HD2 -0.01 -0.17 -0.76 -0.04 1.69 0.72 2z3sA9 LYS 32 HD3 -0.00 0.02 -0.18 -0.04 1.68 1.48 2z3sA9 LYS 32 HE2 -0.00 0.22 -0.20 -0.04 2.99 2.96 2z3sA9 LYS 32 HE3 -0.01 -0.07 -0.17 -0.04 2.99 2.70 2z3sA9 SER 33 H -0.00 0.44 0.19 -0.55 8.46 8.54 2z3sA9 SER 33 HA -0.00 0.10 0.59 -0.75 4.49 4.42 2z3sA9 SER 33 HB2 0.01 0.12 -0.02 -0.04 3.95 4.03 2z3sA9 SER 33 HB3 0.00 0.08 -0.12 -0.04 3.93 3.85 2z3sA9 CYS 34 H -0.00 0.85 0.18 -0.55 8.50 8.98 2z3sA9 CYS 34 HA -0.02 0.06 0.96 -0.75 4.58 4.82 2z3sA9 CYS 34 HB2 -0.04 -0.09 -0.05 -0.04 2.97 2.75 2z3sA9 CYS 34 HB3 -0.02 0.16 -0.02 -0.04 2.97 3.06 2z3sA9 LYS 35 H 0.02 0.49 -0.00 -0.55 8.42 8.36 2z3sA9 LYS 35 HA 0.14 0.21 0.86 -0.75 4.32 4.77 2z3sA9 LYS 35 HB2 0.05 -0.12 0.27 -0.04 1.87 2.03 2z3sA9 LYS 35 HB3 0.41 0.05 0.01 -0.04 1.79 2.22 2z3sA9 LYS 35 HG2 0.03 0.14 0.02 -0.04 1.46 1.60 2z3sA9 LYS 35 HG3 0.00 -0.04 0.01 -0.04 1.46 1.40 2z3sA9 LYS 35 HD2 0.15 0.01 -0.06 -0.04 1.69 1.74 2z3sA9 LYS 35 HD3 0.09 0.11 -0.31 -0.04 1.68 1.53 2z3sA9 LYS 35 HE2 0.02 0.00 -0.18 -0.04 2.99 2.79 2z3sA9 LYS 35 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 2z3sA9 CYS 36 H 0.03 0.27 0.15 -0.55 8.50 8.40 2z3sA9 CYS 36 HA 0.05 0.05 0.59 -0.75 4.58 4.52 2z3sA9 CYS 36 HB2 -0.07 0.09 0.20 -0.04 2.97 3.15 2z3sA9 CYS 36 HB3 -0.04 0.01 -0.02 -0.04 2.97 2.88 2z3sA9 TYR 37 H 0.22 0.54 0.25 -0.55 8.29 8.74 2z3sA9 TYR 37 HA -0.00 0.08 0.96 -0.75 4.56 4.85 2z3sA9 TYR 37 HB2 -0.01 0.13 0.13 -0.04 3.06 3.26 2z3sA9 TYR 37 HB3 -0.00 0.01 0.11 -0.04 2.98 3.05 2z3sA9 TYR 37 HD2 -0.01 0.02 -0.40 -0.04 7.15 6.72 2z3sA9 TYR 37 HE2 -0.01 -0.05 -0.10 -0.04 6.85 6.65 2z3sA9 GLY 38 H 0.07 0.13 0.13 -0.55 8.43 8.21 2z3sA9 GLY 38 HA2 0.06 0.19 0.83 -0.51 4.01 4.58 2z3sA9 GLY 38 HA3 0.03 0.04 0.41 -0.51 4.01 3.98 2z3sA9 CYS 39 H 0.02 0.28 0.17 -0.55 8.50 8.43 2z3sA9 CYS 39 HA 0.03 0.24 0.67 -0.75 4.58 4.76 2z3sA9 CYS 39 HB2 0.02 0.02 0.09 -0.04 2.97 3.06 2z3sA9 CYS 39 HB3 0.02 0.01 -0.02 -0.04 2.97 2.94