============================================================================= 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 -1.032 -4.663 4.642 -99.200 -91.000 TYR 37 0.840 -1.967 -0.329 -7.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z3sA12 GLY 1 HA2 0.26 -0.01 0.13 -0.51 4.01 3.88 2z3sA12 GLY 1 HA3 0.10 -0.05 0.19 -0.51 4.01 3.74 2z3sA12 VAL 2 H 0.11 0.14 0.09 -0.55 8.24 8.03 2z3sA12 VAL 2 HA 0.04 0.16 0.70 -0.75 4.13 4.28 2z3sA12 VAL 2 HB 0.01 -0.00 0.06 -0.04 2.12 2.14 2z3sA12 VAL 2 HG13 -0.06 -0.00 0.07 -0.04 0.97 0.94 2z3sA12 VAL 2 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.72 2z3sA12 PRO 3 HA -0.04 0.07 0.66 -0.51 4.44 4.62 2z3sA12 PRO 3 HB2 0.02 -0.01 0.09 -0.04 2.28 2.33 2z3sA12 PRO 3 HB3 0.09 0.02 0.07 -0.04 2.02 2.15 2z3sA12 PRO 3 HG2 0.03 -0.02 0.12 -0.04 2.03 2.12 2z3sA12 PRO 3 HG3 0.07 0.09 0.08 -0.04 2.03 2.24 2z3sA12 PRO 3 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 2z3sA12 PRO 3 HD3 0.05 0.30 0.38 -0.04 3.65 4.33 2z3sA12 ILE 4 H -0.20 0.20 0.23 -0.55 8.25 7.92 2z3sA12 ILE 4 HA -0.06 0.08 0.57 -0.75 4.18 4.01 2z3sA12 ILE 4 HB -0.11 -0.08 0.11 -0.04 1.89 1.77 2z3sA12 ILE 4 HG12 -0.24 0.21 0.12 -0.04 1.49 1.54 2z3sA12 ILE 4 HG13 -0.12 -0.00 -0.04 -0.04 1.21 1.01 2z3sA12 ILE 4 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.70 2z3sA12 ILE 4 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.57 2z3sA12 ASN 5 H -0.03 0.14 0.12 -0.55 8.53 8.22 2z3sA12 ASN 5 HA -0.01 0.16 0.53 -0.75 4.76 4.68 2z3sA12 ASN 5 HB2 -0.01 0.05 0.14 -0.04 2.88 3.01 2z3sA12 ASN 5 HB3 -0.01 -0.04 0.25 -0.04 2.79 2.95 2z3sA12 ASN 5 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.02 2z3sA12 ASN 5 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2z3sA12 VAL 6 H -0.02 0.63 0.11 -0.55 8.24 8.41 2z3sA12 VAL 6 HA -0.02 0.10 0.89 -0.75 4.13 4.35 2z3sA12 VAL 6 HB -0.03 -0.05 -0.07 -0.04 2.12 1.93 2z3sA12 VAL 6 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.85 2z3sA12 VAL 6 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.91 2z3sA12 SER 7 H -0.02 0.10 0.10 -0.55 8.46 8.09 2z3sA12 SER 7 HA -0.02 0.21 0.41 -0.75 4.49 4.34 2z3sA12 SER 7 HB2 -0.02 -0.13 0.05 -0.04 3.95 3.81 2z3sA12 SER 7 HB3 -0.01 0.10 0.04 -0.04 3.93 4.01 2z3sA12 CYS 8 H -0.02 0.17 -0.13 -0.55 8.50 7.98 2z3sA12 CYS 8 HA -0.04 0.20 0.72 -0.75 4.58 4.70 2z3sA12 CYS 8 HB2 -0.02 0.13 -0.48 -0.04 2.97 2.57 2z3sA12 CYS 8 HB3 -0.02 -0.09 0.04 -0.04 2.97 2.86 2z3sA12 THR 9 H -0.04 0.08 -0.22 -0.55 8.28 7.56 2z3sA12 THR 9 HA -0.02 0.24 0.90 -0.75 4.39 4.75 2z3sA12 THR 9 HB -0.02 0.04 0.03 -0.04 4.32 4.33 2z3sA12 THR 9 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 2z3sA12 GLY 10 H -0.05 0.03 0.09 -0.55 8.43 7.96 2z3sA12 GLY 10 HA2 -0.05 0.32 0.85 -0.51 4.01 4.63 2z3sA12 GLY 10 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 2z3sA12 SER 11 H -0.08 0.22 0.16 -0.55 8.46 8.21 2z3sA12 SER 11 HA -0.36 0.18 0.52 -0.75 4.49 4.08 2z3sA12 SER 11 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.96 2z3sA12 SER 11 HB3 -0.25 0.08 0.07 -0.04 3.93 3.79 2z3sA12 LYS 12 H -0.08 0.11 -0.03 -0.55 8.42 7.86 2z3sA12 LYS 12 HA 0.05 0.12 0.41 -0.75 4.32 4.15 2z3sA12 LYS 12 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.83 2z3sA12 LYS 12 HB3 0.03 0.09 -0.00 -0.04 1.79 1.87 2z3sA12 LYS 12 HG2 0.10 0.07 0.01 -0.04 1.46 1.60 2z3sA12 LYS 12 HG3 0.04 -0.08 0.06 -0.04 1.46 1.44 2z3sA12 LYS 12 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2z3sA12 LYS 12 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 2z3sA12 LYS 12 HE2 0.05 0.03 -0.00 -0.04 2.99 3.03 2z3sA12 LYS 12 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2z3sA12 ASP 13 H -0.08 -0.05 -0.47 -0.55 8.40 7.25 2z3sA12 ASP 13 HA -0.03 0.09 0.34 -0.75 4.63 4.27 2z3sA12 ASP 13 HB2 -0.04 -0.09 0.08 -0.04 2.71 2.61 2z3sA12 ASP 13 HB3 -0.08 0.34 0.01 -0.04 2.70 2.93 2z3sA12 CYS 14 H -0.20 0.18 -0.59 -0.55 8.50 7.34 2z3sA12 CYS 14 HA -0.06 0.15 0.60 -0.75 4.58 4.51 2z3sA12 CYS 14 HB2 -0.42 0.14 0.12 -0.04 2.97 2.77 2z3sA12 CYS 14 HB3 -0.10 -0.04 -0.13 -0.04 2.97 2.66 2z3sA12 TYR 15 H -0.26 0.46 0.06 -0.55 8.29 8.00 2z3sA12 TYR 15 HA -0.00 0.00 0.14 -0.75 4.56 3.94 2z3sA12 TYR 15 HB2 -0.00 -0.04 0.09 -0.04 3.06 3.07 2z3sA12 TYR 15 HB3 -0.00 0.01 0.05 -0.04 2.98 3.00 2z3sA12 TYR 15 HD2 0.00 -0.06 -0.13 -0.04 7.15 6.92 2z3sA12 TYR 15 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.75 2z3sA12 ALA 16 H 0.06 0.47 -0.42 -0.55 8.40 7.97 2z3sA12 ALA 16 HA 0.05 0.02 0.46 -0.75 4.34 4.11 2z3sA12 ALA 16 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2z3sA12 PRO 17 HA -0.01 0.03 0.37 -0.51 4.44 4.32 2z3sA12 PRO 17 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 2z3sA12 PRO 17 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.95 2z3sA12 PRO 17 HG2 -0.02 0.07 0.12 -0.04 2.03 2.16 2z3sA12 PRO 17 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.02 2z3sA12 PRO 17 HD2 0.00 0.24 -0.18 -0.04 3.68 3.70 2z3sA12 PRO 17 HD3 -0.00 0.03 0.07 -0.04 3.65 3.70 2z3sA12 CYS 18 H 0.03 0.59 -0.31 -0.55 8.50 8.26 2z3sA12 CYS 18 HA -0.01 0.01 0.13 -0.75 4.58 3.96 2z3sA12 CYS 18 HB2 0.14 -0.04 -0.05 -0.04 2.97 2.99 2z3sA12 CYS 18 HB3 0.07 0.03 -0.15 -0.04 2.97 2.88 2z3sA12 ARG 19 H 0.06 0.66 -0.11 -0.55 8.46 8.51 2z3sA12 ARG 19 HA 0.01 0.10 -0.01 -0.75 4.34 3.69 2z3sA12 ARG 19 HB2 0.00 -0.09 0.09 -0.04 1.90 1.86 2z3sA12 ARG 19 HB3 0.02 0.03 0.13 -0.04 1.80 1.95 2z3sA12 ARG 19 HG2 -0.00 -0.02 -0.16 -0.04 1.67 1.45 2z3sA12 ARG 19 HG3 -0.01 0.22 0.08 -0.04 1.67 1.92 2z3sA12 ARG 19 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 2z3sA12 ARG 19 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2z3sA12 LYS 20 H 0.02 0.50 -0.07 -0.55 8.42 8.31 2z3sA12 LYS 20 HA 0.00 -0.00 0.29 -0.75 4.32 3.86 2z3sA12 LYS 20 HB2 0.00 0.09 0.09 -0.04 1.87 2.01 2z3sA12 LYS 20 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.69 2z3sA12 LYS 20 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 2z3sA12 LYS 20 HG3 0.02 0.07 0.14 -0.04 1.46 1.65 2z3sA12 LYS 20 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 2z3sA12 LYS 20 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 2z3sA12 LYS 20 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2z3sA12 LYS 20 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 2z3sA12 GLN 21 H -0.00 0.42 -0.29 -0.55 8.47 8.05 2z3sA12 GLN 21 HA -0.01 0.07 0.51 -0.75 4.36 4.18 2z3sA12 GLN 21 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.10 2z3sA12 GLN 21 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 2z3sA12 GLN 21 HG2 -0.03 0.01 -0.14 -0.04 2.40 2.20 2z3sA12 GLN 21 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.32 2z3sA12 GLN 21 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.84 2z3sA12 GLN 21 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 2z3sA12 THR 22 H -0.02 0.43 0.01 -0.55 8.28 8.15 2z3sA12 THR 22 HA -0.01 0.05 0.40 -0.75 4.39 4.07 2z3sA12 THR 22 HB -0.01 0.12 -0.27 -0.04 4.32 4.12 2z3sA12 THR 22 HG23 -0.02 -0.06 -0.03 -0.04 1.22 1.07 2z3sA12 GLY 23 H -0.00 0.33 -0.47 -0.55 8.43 7.73 2z3sA12 GLY 23 HA2 -0.00 0.12 0.33 -0.51 4.01 3.95 2z3sA12 GLY 23 HA3 0.00 -0.02 0.51 -0.51 4.01 3.99 2z3sA12 CYS 24 H 0.01 0.33 0.09 -0.55 8.50 8.38 2z3sA12 CYS 24 HA -0.01 0.17 0.65 -0.75 4.58 4.64 2z3sA12 CYS 24 HB2 0.02 -0.22 0.24 -0.04 2.97 2.97 2z3sA12 CYS 24 HB3 0.00 0.07 0.01 -0.04 2.97 3.02 2z3sA12 PRO 25 HA 0.02 0.06 0.21 -0.51 4.44 4.23 2z3sA12 PRO 25 HB2 -0.20 -0.02 0.25 -0.04 2.28 2.27 2z3sA12 PRO 25 HB3 -0.12 -0.03 0.08 -0.04 2.02 1.91 2z3sA12 PRO 25 HG2 -0.12 -0.01 0.10 -0.04 2.03 1.96 2z3sA12 PRO 25 HG3 -0.06 0.09 0.08 -0.04 2.03 2.09 2z3sA12 PRO 25 HD2 -0.04 0.05 0.11 -0.04 3.68 3.76 2z3sA12 PRO 25 HD3 -0.03 0.26 0.33 -0.04 3.65 4.18 2z3sA12 ASN 26 H 0.05 0.89 0.16 -0.55 8.53 9.08 2z3sA12 ASN 26 HA 0.05 0.10 0.94 -0.75 4.76 5.09 2z3sA12 ASN 26 HB2 0.04 -0.09 -0.08 -0.04 2.88 2.71 2z3sA12 ASN 26 HB3 0.09 0.17 -0.11 -0.04 2.79 2.90 2z3sA12 ASN 26 HD21 0.07 0.05 -0.11 -0.04 7.03 6.99 2z3sA12 ASN 26 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.61 2z3sA12 ALA 27 H 0.13 0.23 0.00 -0.55 8.40 8.21 2z3sA12 ALA 27 HA 0.14 0.43 1.07 -0.75 4.34 5.22 2z3sA12 ALA 27 HB3 0.19 -0.04 -0.08 -0.04 1.41 1.43 2z3sA12 LYS 28 H 0.08 0.45 0.26 -0.55 8.42 8.66 2z3sA12 LYS 28 HA 0.06 0.07 0.57 -0.75 4.32 4.27 2z3sA12 LYS 28 HB2 0.06 0.13 -0.10 -0.04 1.87 1.91 2z3sA12 LYS 28 HB3 0.06 -0.04 0.05 -0.04 1.79 1.82 2z3sA12 LYS 28 HG2 0.03 -0.04 -0.42 -0.04 1.46 0.99 2z3sA12 LYS 28 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 2z3sA12 LYS 28 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2z3sA12 LYS 28 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.56 2z3sA12 LYS 28 HE2 0.03 0.04 -0.06 -0.04 2.99 2.97 2z3sA12 LYS 28 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 2z3sA12 CYS 29 H 0.00 0.16 0.06 -0.55 8.50 8.17 2z3sA12 CYS 29 HA -0.02 0.14 0.81 -0.75 4.58 4.75 2z3sA12 CYS 29 HB2 -0.07 -0.08 0.07 -0.04 2.97 2.86 2z3sA12 CYS 29 HB3 -0.03 0.00 0.16 -0.04 2.97 3.06 2z3sA12 ILE 30 H 0.00 0.54 0.36 -0.55 8.25 8.61 2z3sA12 ILE 30 HA 0.01 0.13 0.67 -0.75 4.18 4.24 2z3sA12 ILE 30 HB 0.02 0.00 -0.11 -0.04 1.89 1.76 2z3sA12 ILE 30 HG12 0.01 -0.27 0.13 -0.04 1.49 1.32 2z3sA12 ILE 30 HG13 0.01 0.03 0.04 -0.04 1.21 1.25 2z3sA12 ILE 30 HG23 0.02 0.05 -0.31 -0.04 0.93 0.65 2z3sA12 ILE 30 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 2z3sA12 ASN 31 H 0.00 0.12 0.10 -0.55 8.53 8.20 2z3sA12 ASN 31 HA -0.00 0.01 0.40 -0.75 4.76 4.42 2z3sA12 ASN 31 HB2 0.00 0.03 0.07 -0.04 2.88 2.94 2z3sA12 ASN 31 HB3 0.00 0.00 0.15 -0.04 2.79 2.90 2z3sA12 ASN 31 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2z3sA12 ASN 31 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 2z3sA12 LYS 32 H -0.00 0.19 0.34 -0.55 8.42 8.40 2z3sA12 LYS 32 HA -0.01 -0.02 0.36 -0.75 4.32 3.90 2z3sA12 LYS 32 HB2 -0.00 0.16 -0.25 -0.04 1.87 1.74 2z3sA12 LYS 32 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.92 2z3sA12 LYS 32 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 2z3sA12 LYS 32 HG3 -0.00 0.00 -0.03 -0.04 1.46 1.39 2z3sA12 LYS 32 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 2z3sA12 LYS 32 HD3 -0.01 0.03 0.08 -0.04 1.68 1.75 2z3sA12 LYS 32 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2z3sA12 LYS 32 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 2z3sA12 SER 33 H -0.00 0.55 -0.49 -0.55 8.46 7.98 2z3sA12 SER 33 HA -0.00 0.10 0.51 -0.75 4.49 4.35 2z3sA12 SER 33 HB2 0.01 -0.07 -0.23 -0.04 3.95 3.62 2z3sA12 SER 33 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2z3sA12 CYS 34 H 0.00 0.44 0.21 -0.55 8.50 8.61 2z3sA12 CYS 34 HA 0.01 0.17 0.98 -0.75 4.58 4.98 2z3sA12 CYS 34 HB2 -0.03 0.06 -0.38 -0.04 2.97 2.58 2z3sA12 CYS 34 HB3 -0.02 -0.01 -0.14 -0.04 2.97 2.75 2z3sA12 LYS 35 H 0.05 0.50 0.28 -0.55 8.42 8.70 2z3sA12 LYS 35 HA 0.06 0.21 1.06 -0.75 4.32 4.90 2z3sA12 LYS 35 HB2 0.53 0.07 -0.01 -0.04 1.87 2.42 2z3sA12 LYS 35 HB3 0.18 0.02 -0.00 -0.04 1.79 1.95 2z3sA12 LYS 35 HG2 0.09 0.10 0.18 -0.04 1.46 1.79 2z3sA12 LYS 35 HG3 0.16 -0.13 0.15 -0.04 1.46 1.61 2z3sA12 LYS 35 HD2 0.06 -0.02 -0.08 -0.04 1.69 1.61 2z3sA12 LYS 35 HD3 0.09 0.06 -0.07 -0.04 1.68 1.71 2z3sA12 LYS 35 HE2 0.09 0.03 -0.05 -0.04 2.99 3.02 2z3sA12 LYS 35 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.91 2z3sA12 CYS 36 H -0.19 0.21 0.16 -0.55 8.50 8.14 2z3sA12 CYS 36 HA 0.01 0.11 0.87 -0.75 4.58 4.81 2z3sA12 CYS 36 HB2 -0.16 -0.03 0.14 -0.04 2.97 2.88 2z3sA12 CYS 36 HB3 -0.08 0.05 -0.07 -0.04 2.97 2.83 2z3sA12 TYR 37 H 0.13 0.57 0.18 -0.55 8.29 8.61 2z3sA12 TYR 37 HA 0.01 0.16 0.85 -0.75 4.56 4.83 2z3sA12 TYR 37 HB2 0.02 0.08 0.06 -0.04 3.06 3.18 2z3sA12 TYR 37 HB3 0.01 0.01 0.15 -0.04 2.98 3.11 2z3sA12 TYR 37 HD2 0.01 -0.01 -0.14 -0.04 7.15 6.97 2z3sA12 TYR 37 HE2 0.01 -0.10 -0.17 -0.04 6.85 6.55 2z3sA12 GLY 38 H 0.15 0.15 0.14 -0.55 8.43 8.32 2z3sA12 GLY 38 HA2 0.06 0.09 0.61 -0.51 4.01 4.26 2z3sA12 GLY 38 HA3 0.04 0.05 0.48 -0.51 4.01 4.07 2z3sA12 CYS 39 H 0.03 0.13 0.16 -0.55 8.50 8.27 2z3sA12 CYS 39 HA 0.02 0.16 0.42 -0.75 4.58 4.43 2z3sA12 CYS 39 HB2 0.01 0.05 0.15 -0.04 2.97 3.13 2z3sA12 CYS 39 HB3 0.01 0.02 0.09 -0.04 2.97 3.05