============================================================================= 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 -1.496 -4.857 4.757 -99.200 -91.000 TYR 37 0.840 -1.707 -1.059 -8.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z3sA16 GLY 1 HA2 -0.03 -0.13 0.22 -0.51 4.01 3.56 2z3sA16 GLY 1 HA3 0.11 -0.02 0.13 -0.51 4.01 3.72 2z3sA16 VAL 2 H -0.31 0.11 0.18 -0.55 8.24 7.68 2z3sA16 VAL 2 HA -0.14 0.19 0.73 -0.75 4.13 4.16 2z3sA16 VAL 2 HB -0.11 -0.02 -0.00 -0.04 2.12 1.94 2z3sA16 VAL 2 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.82 2z3sA16 VAL 2 HG23 -0.15 -0.02 0.10 -0.04 0.95 0.84 2z3sA16 PRO 3 HA -0.11 0.10 0.34 -0.51 4.44 4.26 2z3sA16 PRO 3 HB2 -0.03 -0.02 0.23 -0.04 2.28 2.42 2z3sA16 PRO 3 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2z3sA16 PRO 3 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.05 2z3sA16 PRO 3 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 2z3sA16 PRO 3 HD2 -0.07 0.06 0.10 -0.04 3.68 3.74 2z3sA16 PRO 3 HD3 -0.08 0.26 0.32 -0.04 3.65 4.10 2z3sA16 ILE 4 H -0.17 0.63 -0.43 -0.55 8.25 7.74 2z3sA16 ILE 4 HA -0.04 0.09 0.63 -0.75 4.18 4.11 2z3sA16 ILE 4 HB -0.07 -0.03 0.16 -0.04 1.89 1.91 2z3sA16 ILE 4 HG12 -0.10 -0.02 -0.15 -0.04 1.49 1.17 2z3sA16 ILE 4 HG13 -0.06 0.03 -0.06 -0.04 1.21 1.09 2z3sA16 ILE 4 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.70 2z3sA16 ILE 4 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 2z3sA16 ASN 5 H -0.02 0.27 0.18 -0.55 8.53 8.41 2z3sA16 ASN 5 HA 0.00 0.35 0.89 -0.75 4.76 5.25 2z3sA16 ASN 5 HB2 0.00 -0.00 0.03 -0.04 2.88 2.87 2z3sA16 ASN 5 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.73 2z3sA16 ASN 5 HD21 -0.00 0.09 0.07 -0.04 7.03 7.14 2z3sA16 ASN 5 HD22 -0.01 -0.04 0.11 -0.04 7.74 7.77 2z3sA16 VAL 6 H -0.01 0.71 0.36 -0.55 8.24 8.76 2z3sA16 VAL 6 HA -0.01 0.18 0.86 -0.75 4.13 4.41 2z3sA16 VAL 6 HB -0.02 -0.04 -0.04 -0.04 2.12 1.97 2z3sA16 VAL 6 HG13 -0.01 0.05 0.10 -0.04 0.97 1.07 2z3sA16 VAL 6 HG23 -0.02 0.06 -0.18 -0.04 0.95 0.78 2z3sA16 SER 7 H -0.01 0.16 0.15 -0.55 8.46 8.20 2z3sA16 SER 7 HA -0.01 0.22 0.85 -0.75 4.49 4.79 2z3sA16 SER 7 HB2 -0.01 0.09 0.08 -0.04 3.95 4.07 2z3sA16 SER 7 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.95 2z3sA16 CYS 8 H -0.02 0.30 -0.09 -0.55 8.50 8.15 2z3sA16 CYS 8 HA -0.04 0.22 0.55 -0.75 4.58 4.55 2z3sA16 CYS 8 HB2 -0.05 -0.03 0.00 -0.04 2.97 2.85 2z3sA16 CYS 8 HB3 -0.04 -0.00 -0.09 -0.04 2.97 2.80 2z3sA16 THR 9 H -0.02 0.18 -0.64 -0.55 8.28 7.25 2z3sA16 THR 9 HA -0.01 0.20 0.72 -0.75 4.39 4.54 2z3sA16 THR 9 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 2z3sA16 THR 9 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2z3sA16 GLY 10 H -0.01 0.16 -0.01 -0.55 8.43 8.02 2z3sA16 GLY 10 HA2 0.00 0.23 0.92 -0.51 4.01 4.65 2z3sA16 GLY 10 HA3 -0.00 0.02 0.35 -0.51 4.01 3.86 2z3sA16 SER 11 H -0.00 0.33 0.00 -0.55 8.46 8.24 2z3sA16 SER 11 HA -0.14 0.12 0.42 -0.75 4.49 4.14 2z3sA16 SER 11 HB2 0.08 -0.02 0.07 -0.04 3.95 4.04 2z3sA16 SER 11 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 2z3sA16 LYS 12 H 0.06 0.14 -0.14 -0.55 8.42 7.93 2z3sA16 LYS 12 HA 0.33 0.12 0.45 -0.75 4.32 4.47 2z3sA16 LYS 12 HB2 0.06 -0.00 0.01 -0.04 1.87 1.90 2z3sA16 LYS 12 HB3 0.09 0.07 0.03 -0.04 1.79 1.94 2z3sA16 LYS 12 HG2 0.13 0.06 0.01 -0.04 1.46 1.62 2z3sA16 LYS 12 HG3 0.10 -0.07 0.06 -0.04 1.46 1.50 2z3sA16 LYS 12 HD2 0.04 -0.00 0.01 -0.04 1.69 1.70 2z3sA16 LYS 12 HD3 0.04 0.04 -0.00 -0.04 1.68 1.72 2z3sA16 LYS 12 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2z3sA16 LYS 12 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 2z3sA16 ASP 13 H 0.01 -0.02 -0.47 -0.55 8.40 7.38 2z3sA16 ASP 13 HA 0.02 0.08 0.42 -0.75 4.63 4.40 2z3sA16 ASP 13 HB2 0.00 -0.08 0.11 -0.04 2.71 2.70 2z3sA16 ASP 13 HB3 -0.01 0.17 0.13 -0.04 2.70 2.95 2z3sA16 CYS 14 H -0.08 0.23 -0.50 -0.55 8.50 7.61 2z3sA16 CYS 14 HA -0.06 0.12 0.68 -0.75 4.58 4.58 2z3sA16 CYS 14 HB2 -0.34 0.21 0.14 -0.04 2.97 2.93 2z3sA16 CYS 14 HB3 -0.18 -0.05 -0.12 -0.04 2.97 2.58 2z3sA16 TYR 15 H -0.12 0.41 -0.00 -0.55 8.29 8.03 2z3sA16 TYR 15 HA 0.01 -0.02 0.24 -0.75 4.56 4.03 2z3sA16 TYR 15 HB2 0.01 0.01 0.19 -0.04 3.06 3.22 2z3sA16 TYR 15 HB3 0.01 0.01 0.02 -0.04 2.98 2.97 2z3sA16 TYR 15 HD2 0.01 -0.08 -0.10 -0.04 7.15 6.93 2z3sA16 TYR 15 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 2z3sA16 ALA 16 H 0.09 0.45 -0.34 -0.55 8.40 8.06 2z3sA16 ALA 16 HA 0.06 0.01 0.37 -0.75 4.34 4.03 2z3sA16 ALA 16 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2z3sA16 PRO 17 HA 0.00 0.03 0.37 -0.51 4.44 4.33 2z3sA16 PRO 17 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 2z3sA16 PRO 17 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 2z3sA16 PRO 17 HG2 -0.01 0.08 0.12 -0.04 2.03 2.19 2z3sA16 PRO 17 HG3 -0.00 -0.04 0.06 -0.04 2.03 2.01 2z3sA16 PRO 17 HD2 0.01 0.17 -0.33 -0.04 3.68 3.49 2z3sA16 PRO 17 HD3 0.01 0.01 0.05 -0.04 3.65 3.69 2z3sA16 CYS 18 H 0.02 0.63 -0.27 -0.55 8.50 8.33 2z3sA16 CYS 18 HA 0.00 0.01 0.22 -0.75 4.58 4.05 2z3sA16 CYS 18 HB2 0.11 -0.00 0.01 -0.04 2.97 3.04 2z3sA16 CYS 18 HB3 0.07 -0.01 -0.13 -0.04 2.97 2.86 2z3sA16 ARG 19 H 0.08 0.69 -0.08 -0.55 8.46 8.60 2z3sA16 ARG 19 HA 0.04 0.07 0.03 -0.75 4.34 3.73 2z3sA16 ARG 19 HB2 0.07 -0.08 0.08 -0.04 1.90 1.92 2z3sA16 ARG 19 HB3 0.05 0.08 0.13 -0.04 1.80 2.03 2z3sA16 ARG 19 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 2z3sA16 ARG 19 HG3 0.02 0.22 0.08 -0.04 1.67 1.95 2z3sA16 ARG 19 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2z3sA16 ARG 19 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2z3sA16 LYS 20 H 0.03 0.54 -0.19 -0.55 8.42 8.24 2z3sA16 LYS 20 HA 0.01 -0.00 0.35 -0.75 4.32 3.92 2z3sA16 LYS 20 HB2 0.01 -0.05 0.09 -0.04 1.87 1.89 2z3sA16 LYS 20 HB3 0.01 0.08 0.10 -0.04 1.79 1.93 2z3sA16 LYS 20 HG2 0.00 0.02 -0.17 -0.04 1.46 1.27 2z3sA16 LYS 20 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 2z3sA16 LYS 20 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 2z3sA16 LYS 20 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2z3sA16 LYS 20 HE2 0.01 0.09 -0.15 -0.04 2.99 2.90 2z3sA16 LYS 20 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2z3sA16 GLN 21 H 0.00 0.43 -0.37 -0.55 8.47 7.99 2z3sA16 GLN 21 HA -0.01 0.06 0.58 -0.75 4.36 4.24 2z3sA16 GLN 21 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 2z3sA16 GLN 21 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 2z3sA16 GLN 21 HG2 -0.05 -0.07 -0.04 -0.04 2.40 2.20 2z3sA16 GLN 21 HG3 -0.04 -0.00 -0.22 -0.04 2.39 2.09 2z3sA16 GLN 21 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.84 2z3sA16 GLN 21 HE22 -0.02 -0.03 0.00 -0.04 7.69 7.60 2z3sA16 THR 22 H -0.00 0.70 0.10 -0.55 8.28 8.53 2z3sA16 THR 22 HA -0.01 0.20 0.72 -0.75 4.39 4.55 2z3sA16 THR 22 HB -0.04 -0.01 -0.04 -0.04 4.32 4.18 2z3sA16 THR 22 HG23 0.02 0.07 -0.42 -0.04 1.22 0.85 2z3sA16 GLY 23 H 0.01 0.34 -0.26 -0.55 8.43 7.97 2z3sA16 GLY 23 HA2 0.01 0.16 0.40 -0.51 4.01 4.07 2z3sA16 GLY 23 HA3 0.01 0.03 0.45 -0.51 4.01 3.99 2z3sA16 CYS 24 H 0.02 0.51 0.07 -0.55 8.50 8.55 2z3sA16 CYS 24 HA 0.02 0.13 0.56 -0.75 4.58 4.55 2z3sA16 CYS 24 HB2 0.04 -0.23 0.12 -0.04 2.97 2.86 2z3sA16 CYS 24 HB3 0.03 0.04 -0.03 -0.04 2.97 2.97 2z3sA16 PRO 25 HA 0.12 0.08 0.25 -0.51 4.44 4.37 2z3sA16 PRO 25 HB2 0.14 -0.05 0.18 -0.04 2.28 2.51 2z3sA16 PRO 25 HB3 0.09 0.04 0.06 -0.04 2.02 2.16 2z3sA16 PRO 25 HG2 0.01 -0.00 0.15 -0.04 2.03 2.15 2z3sA16 PRO 25 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 2z3sA16 PRO 25 HD2 0.03 0.06 0.10 -0.04 3.68 3.83 2z3sA16 PRO 25 HD3 0.02 0.24 0.30 -0.04 3.65 4.17 2z3sA16 ASN 26 H 0.10 0.75 0.21 -0.55 8.53 9.05 2z3sA16 ASN 26 HA 0.09 0.12 0.94 -0.75 4.76 5.16 2z3sA16 ASN 26 HB2 0.11 0.16 0.02 -0.04 2.88 3.13 2z3sA16 ASN 26 HB3 0.06 -0.05 0.06 -0.04 2.79 2.82 2z3sA16 ASN 26 HD21 0.04 -0.04 -0.12 -0.04 7.03 6.87 2z3sA16 ASN 26 HD22 0.06 0.03 -0.14 -0.04 7.74 7.65 2z3sA16 ALA 27 H 0.12 0.15 -0.11 -0.55 8.40 8.01 2z3sA16 ALA 27 HA 0.07 0.38 0.92 -0.75 4.34 4.96 2z3sA16 ALA 27 HB3 -0.12 -0.04 -0.04 -0.04 1.41 1.17 2z3sA16 LYS 28 H 0.01 0.45 0.25 -0.55 8.42 8.58 2z3sA16 LYS 28 HA -0.02 0.15 0.86 -0.75 4.32 4.56 2z3sA16 LYS 28 HB2 -0.02 0.11 -0.22 -0.04 1.87 1.71 2z3sA16 LYS 28 HB3 0.02 -0.07 0.18 -0.04 1.79 1.87 2z3sA16 LYS 28 HG2 -0.02 -0.04 -0.27 -0.04 1.46 1.10 2z3sA16 LYS 28 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 2z3sA16 LYS 28 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2z3sA16 LYS 28 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.52 2z3sA16 LYS 28 HE2 -0.12 0.04 -0.11 -0.04 2.99 2.76 2z3sA16 LYS 28 HE3 -0.17 -0.00 -0.06 -0.04 2.99 2.72 2z3sA16 CYS 29 H -0.03 0.20 0.04 -0.55 8.50 8.16 2z3sA16 CYS 29 HA -0.03 0.07 0.72 -0.75 4.58 4.59 2z3sA16 CYS 29 HB2 -0.06 -0.04 0.05 -0.04 2.97 2.88 2z3sA16 CYS 29 HB3 -0.03 -0.01 0.18 -0.04 2.97 3.07 2z3sA16 ILE 30 H -0.01 0.61 0.31 -0.55 8.25 8.60 2z3sA16 ILE 30 HA -0.01 0.12 0.86 -0.75 4.18 4.39 2z3sA16 ILE 30 HB 0.00 0.25 0.24 -0.04 1.89 2.34 2z3sA16 ILE 30 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.37 2z3sA16 ILE 30 HG13 -0.00 0.07 -0.05 -0.04 1.21 1.19 2z3sA16 ILE 30 HG23 -0.00 -0.06 0.03 -0.04 0.93 0.86 2z3sA16 ILE 30 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.82 2z3sA16 ASN 31 H -0.01 0.17 0.12 -0.55 8.53 8.26 2z3sA16 ASN 31 HA -0.01 0.08 0.26 -0.75 4.76 4.34 2z3sA16 ASN 31 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 2z3sA16 ASN 31 HB3 -0.00 -0.06 0.11 -0.04 2.79 2.80 2z3sA16 ASN 31 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 2z3sA16 ASN 31 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 2z3sA16 LYS 32 H -0.00 0.04 -0.24 -0.55 8.42 7.66 2z3sA16 LYS 32 HA -0.00 0.19 0.81 -0.75 4.32 4.57 2z3sA16 LYS 32 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 2z3sA16 LYS 32 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 2z3sA16 LYS 32 HG2 0.00 -0.09 -0.02 -0.04 1.46 1.30 2z3sA16 LYS 32 HG3 0.00 0.05 -0.20 -0.04 1.46 1.27 2z3sA16 LYS 32 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2z3sA16 LYS 32 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.59 2z3sA16 LYS 32 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2z3sA16 LYS 32 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2z3sA16 SER 33 H -0.00 0.30 -0.29 -0.55 8.46 7.92 2z3sA16 SER 33 HA -0.00 0.22 0.81 -0.75 4.49 4.76 2z3sA16 SER 33 HB2 0.01 -0.10 -0.05 -0.04 3.95 3.77 2z3sA16 SER 33 HB3 0.02 0.05 -0.08 -0.04 3.93 3.87 2z3sA16 CYS 34 H -0.01 1.01 0.34 -0.55 8.50 9.29 2z3sA16 CYS 34 HA -0.01 0.28 1.12 -0.75 4.58 5.22 2z3sA16 CYS 34 HB2 -0.03 -0.10 -0.35 -0.04 2.97 2.44 2z3sA16 CYS 34 HB3 -0.03 -0.06 -0.11 -0.04 2.97 2.73 2z3sA16 LYS 35 H 0.03 0.56 0.37 -0.55 8.42 8.83 2z3sA16 LYS 35 HA 0.07 0.32 0.90 -0.75 4.32 4.86 2z3sA16 LYS 35 HB2 0.17 -0.05 0.10 -0.04 1.87 2.05 2z3sA16 LYS 35 HB3 0.59 0.06 -0.06 -0.04 1.79 2.35 2z3sA16 LYS 35 HG2 0.06 0.06 -0.13 -0.04 1.46 1.41 2z3sA16 LYS 35 HG3 0.12 -0.01 -0.09 -0.04 1.46 1.44 2z3sA16 LYS 35 HD2 0.06 0.15 -0.46 -0.04 1.69 1.40 2z3sA16 LYS 35 HD3 0.06 -0.05 -0.23 -0.04 1.68 1.42 2z3sA16 LYS 35 HE2 0.22 0.05 -0.13 -0.04 2.99 3.09 2z3sA16 LYS 35 HE3 0.06 -0.00 -0.24 -0.04 2.99 2.77 2z3sA16 CYS 36 H -0.04 0.32 0.18 -0.55 8.50 8.42 2z3sA16 CYS 36 HA 0.06 0.08 0.88 -0.75 4.58 4.84 2z3sA16 CYS 36 HB2 -0.08 0.01 0.19 -0.04 2.97 3.06 2z3sA16 CYS 36 HB3 -0.03 -0.00 0.00 -0.04 2.97 2.90 2z3sA16 TYR 37 H 0.22 0.56 0.18 -0.55 8.29 8.70 2z3sA16 TYR 37 HA 0.01 0.05 1.00 -0.75 4.56 4.86 2z3sA16 TYR 37 HB2 0.01 0.13 0.09 -0.04 3.06 3.25 2z3sA16 TYR 37 HB3 0.01 0.01 0.08 -0.04 2.98 3.03 2z3sA16 TYR 37 HD2 0.00 0.01 -0.26 -0.04 7.15 6.86 2z3sA16 TYR 37 HE2 -0.00 -0.02 -0.15 -0.04 6.85 6.64 2z3sA16 GLY 38 H 0.09 0.10 0.06 -0.55 8.43 8.14 2z3sA16 GLY 38 HA2 0.07 0.05 0.39 -0.51 4.01 4.01 2z3sA16 GLY 38 HA3 0.05 0.17 0.48 -0.51 4.01 4.21 2z3sA16 CYS 39 H 0.03 0.39 0.20 -0.55 8.50 8.56 2z3sA16 CYS 39 HA 0.03 0.24 0.81 -0.75 4.58 4.91 2z3sA16 CYS 39 HB2 0.01 0.08 0.17 -0.04 2.97 3.20 2z3sA16 CYS 39 HB3 0.02 0.01 0.10 -0.04 2.97 3.05