============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 9 1.040 -3.348 -9.781 -3.257 -99.200 -91.000 TRP6 9 1.020 -1.477 -8.570 -2.500 -99.200 -91.000 TYR 20 0.840 -3.324 0.838 0.936 -99.200 -91.000 TYR 21 0.840 -4.054 -3.084 -6.431 -99.200 -91.000 HIS 24 0.900 -7.607 -7.204 4.994 -99.200 -91.000 TRP 31 1.040 2.186 2.451 -2.541 -99.200 -91.000 TRP6 31 1.020 0.988 3.712 -0.956 -99.200 -91.000 HIS 32 0.900 4.586 -3.456 -6.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr3A14 GLY 1 HA2 0.00 -0.08 0.15 -0.51 4.01 3.58 1wr3A14 GLY 1 HA3 0.00 -0.01 0.10 -0.51 4.01 3.59 1wr3A14 SER 2 H 0.00 0.04 0.05 -0.55 8.46 8.00 1wr3A14 SER 2 HA 0.00 0.12 0.54 -0.75 4.49 4.40 1wr3A14 SER 2 HB2 0.01 0.04 -0.07 -0.04 3.95 3.89 1wr3A14 SER 2 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 1wr3A14 PRO 3 HA 0.00 0.06 0.33 -0.51 4.44 4.33 1wr3A14 PRO 3 HB2 0.02 0.04 0.10 -0.04 2.28 2.39 1wr3A14 PRO 3 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1wr3A14 PRO 3 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 1wr3A14 PRO 3 HG3 0.00 0.07 0.13 -0.04 2.03 2.20 1wr3A14 PRO 3 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 1wr3A14 PRO 3 HD3 0.00 0.26 0.34 -0.04 3.65 4.21 1wr3A14 PRO 4 HA 0.00 0.09 0.48 -0.51 4.44 4.50 1wr3A14 PRO 4 HB2 -0.00 -0.01 -0.04 -0.04 2.28 2.19 1wr3A14 PRO 4 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1wr3A14 PRO 4 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1wr3A14 PRO 4 HG3 0.00 0.09 0.07 -0.04 2.03 2.16 1wr3A14 PRO 4 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 1wr3A14 PRO 4 HD3 -0.00 0.24 0.17 -0.04 3.65 4.01 1wr3A14 LEU 5 H -0.00 0.07 -0.25 -0.55 8.37 7.65 1wr3A14 LEU 5 HA -0.06 0.19 0.81 -0.75 4.35 4.54 1wr3A14 LEU 5 HB2 -0.05 -0.04 0.02 -0.04 1.64 1.52 1wr3A14 LEU 5 HB3 0.00 -0.00 0.05 -0.04 1.64 1.65 1wr3A14 LEU 5 HG 0.11 0.06 -0.08 -0.04 1.64 1.69 1wr3A14 LEU 5 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.76 1wr3A14 LEU 5 HD23 -0.27 -0.01 -0.16 -0.04 0.89 0.42 1wr3A14 PRO 6 HA 0.13 0.14 0.39 -0.51 4.44 4.59 1wr3A14 PRO 6 HB2 0.55 -0.08 -0.08 -0.04 2.28 2.63 1wr3A14 PRO 6 HB3 0.20 0.05 0.07 -0.04 2.02 2.30 1wr3A14 PRO 6 HG2 0.22 -0.03 0.07 -0.04 2.03 2.24 1wr3A14 PRO 6 HG3 0.10 0.10 0.04 -0.04 2.03 2.23 1wr3A14 PRO 6 HD2 -0.23 -0.02 0.20 -0.04 3.68 3.58 1wr3A14 PRO 6 HD3 -0.07 0.43 0.33 -0.04 3.65 4.30 1wr3A14 PRO 7 HA 0.05 0.05 0.46 -0.51 4.44 4.49 1wr3A14 PRO 7 HB2 0.02 -0.01 0.17 -0.04 2.28 2.42 1wr3A14 PRO 7 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1wr3A14 PRO 7 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1wr3A14 PRO 7 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 1wr3A14 PRO 7 HD2 0.08 0.07 0.20 -0.04 3.68 3.99 1wr3A14 PRO 7 HD3 0.08 0.20 0.24 -0.04 3.65 4.13 1wr3A14 GLY 8 H 0.02 0.26 0.25 -0.55 8.43 8.41 1wr3A14 GLY 8 HA2 -0.10 0.01 0.39 -0.51 4.01 3.81 1wr3A14 GLY 8 HA3 -0.18 0.12 0.80 -0.51 4.01 4.24 1wr3A14 TRP 9 H 0.18 0.49 0.14 -0.55 7.97 8.23 1wr3A14 TRP 9 HA 0.04 0.09 0.51 -0.75 4.62 4.50 1wr3A14 TRP 9 HB2 -0.02 0.14 0.04 -0.04 3.23 3.35 1wr3A14 TRP 9 HB3 0.01 -0.04 -0.12 -0.04 3.23 3.04 1wr3A14 TRP 9 HD1 0.02 0.24 -0.06 -0.04 7.22 7.39 1wr3A14 TRP 9 HE1 0.04 0.02 -0.04 -0.04 10.20 10.17 1wr3A14 TRP 9 HE3 0.11 -0.04 -0.45 -0.04 7.59 7.18 1wr3A14 TRP 9 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.43 1wr3A14 TRP 9 HZ3 0.02 0.24 0.11 -0.04 7.13 7.46 1wr3A14 TRP 9 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 1wr3A14 GLU 10 H 0.23 0.32 0.10 -0.55 8.60 8.70 1wr3A14 GLU 10 HA -0.04 0.15 0.90 -0.75 4.29 4.54 1wr3A14 GLU 10 HB2 0.03 0.17 0.09 -0.04 2.09 2.33 1wr3A14 GLU 10 HB3 -0.03 -0.02 -0.08 -0.04 1.99 1.83 1wr3A14 GLU 10 HG2 -0.10 0.01 0.01 -0.04 2.34 2.22 1wr3A14 GLU 10 HG3 -0.14 0.06 -0.10 -0.04 2.34 2.13 1wr3A14 GLU 11 H -0.15 0.17 0.09 -0.55 8.60 8.17 1wr3A14 GLU 11 HA -0.25 0.25 0.76 -0.75 4.29 4.29 1wr3A14 GLU 11 HB2 -0.39 -0.02 0.07 -0.04 2.09 1.71 1wr3A14 GLU 11 HB3 -0.17 -0.01 0.14 -0.04 1.99 1.91 1wr3A14 GLU 11 HG2 -0.07 -0.01 -0.18 -0.04 2.34 2.04 1wr3A14 GLU 11 HG3 -0.43 0.03 -0.11 -0.04 2.34 1.78 1wr3A14 LYS 12 H -0.34 0.84 0.40 -0.55 8.42 8.77 1wr3A14 LYS 12 HA -0.13 0.13 0.85 -0.75 4.32 4.42 1wr3A14 LYS 12 HB2 -0.78 -0.01 -0.02 -0.04 1.87 1.02 1wr3A14 LYS 12 HB3 -0.20 0.06 -0.05 -0.04 1.79 1.56 1wr3A14 LYS 12 HG2 -0.06 0.01 -0.04 -0.04 1.46 1.33 1wr3A14 LYS 12 HG3 -0.12 0.03 -0.59 -0.04 1.46 0.73 1wr3A14 LYS 12 HD2 0.00 -0.00 -0.14 -0.04 1.69 1.51 1wr3A14 LYS 12 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.53 1wr3A14 LYS 12 HE2 0.14 -0.01 -0.06 -0.04 2.99 3.02 1wr3A14 LYS 12 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 1wr3A14 VAL 13 H -0.02 0.17 0.13 -0.55 8.24 7.97 1wr3A14 VAL 13 HA 0.18 0.24 0.83 -0.75 4.13 4.63 1wr3A14 VAL 13 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 1wr3A14 VAL 13 HG13 0.10 -0.03 -0.23 -0.04 0.97 0.77 1wr3A14 VAL 13 HG23 0.08 -0.01 -0.30 -0.04 0.95 0.68 1wr3A14 ASP 14 H 0.43 0.37 0.22 -0.55 8.40 8.88 1wr3A14 ASP 14 HA 0.40 0.20 0.48 -0.75 4.63 4.95 1wr3A14 ASP 14 HB2 0.35 0.02 0.20 -0.04 2.71 3.24 1wr3A14 ASP 14 HB3 0.88 0.17 0.18 -0.04 2.70 3.89 1wr3A14 ASN 15 H 0.18 0.14 0.15 -0.55 8.53 8.45 1wr3A14 ASN 15 HA 0.09 0.16 0.40 -0.75 4.76 4.66 1wr3A14 ASN 15 HB2 0.07 0.05 0.11 -0.04 2.88 3.06 1wr3A14 ASN 15 HB3 0.09 -0.06 0.17 -0.04 2.79 2.95 1wr3A14 ASN 15 HD21 0.07 -0.07 -0.01 -0.04 7.03 6.97 1wr3A14 ASN 15 HD22 0.04 0.03 -0.09 -0.04 7.74 7.67 1wr3A14 LEU 16 H 0.11 -0.07 -0.17 -0.55 8.37 7.69 1wr3A14 LEU 16 HA 0.02 0.18 0.53 -0.75 4.35 4.33 1wr3A14 LEU 16 HB2 -0.03 -0.16 0.08 -0.04 1.64 1.49 1wr3A14 LEU 16 HB3 -0.03 0.08 -0.02 -0.04 1.64 1.62 1wr3A14 LEU 16 HG 0.03 -0.09 0.02 -0.04 1.64 1.56 1wr3A14 LEU 16 HD13 -0.09 0.01 0.01 -0.04 0.93 0.81 1wr3A14 LEU 16 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.85 1wr3A14 GLY 17 H 0.10 -0.26 -0.07 -0.55 8.43 7.65 1wr3A14 GLY 17 HA2 0.08 0.11 0.17 -0.51 4.01 3.85 1wr3A14 GLY 17 HA3 0.03 0.25 0.74 -0.51 4.01 4.52 1wr3A14 ARG 18 H 0.12 -0.22 0.16 -0.55 8.46 7.97 1wr3A14 ARG 18 HA 0.05 0.25 0.92 -0.75 4.34 4.80 1wr3A14 ARG 18 HB2 -0.14 -0.05 0.06 -0.04 1.90 1.74 1wr3A14 ARG 18 HB3 -0.23 0.12 0.05 -0.04 1.80 1.70 1wr3A14 ARG 18 HG2 -0.17 0.04 -0.18 -0.04 1.67 1.31 1wr3A14 ARG 18 HG3 -0.39 -0.12 0.05 -0.04 1.67 1.17 1wr3A14 ARG 18 HD2 -0.45 0.00 -0.03 -0.04 3.22 2.70 1wr3A14 ARG 18 HD3 -1.13 0.01 -0.00 -0.04 3.22 2.06 1wr3A14 THR 19 H 0.17 0.21 0.12 -0.55 8.28 8.23 1wr3A14 THR 19 HA 0.19 0.19 0.56 -0.75 4.39 4.57 1wr3A14 THR 19 HB 0.26 0.01 0.07 -0.04 4.32 4.61 1wr3A14 THR 19 HG23 0.07 -0.00 -0.20 -0.04 1.22 1.05 1wr3A14 TYR 20 H 0.21 0.63 0.45 -0.55 8.29 9.03 1wr3A14 TYR 20 HA 0.23 0.12 0.94 -0.75 4.56 5.10 1wr3A14 TYR 20 HB2 -0.41 -0.02 -0.38 -0.04 3.06 2.22 1wr3A14 TYR 20 HB3 -0.17 -0.07 -0.16 -0.04 2.98 2.55 1wr3A14 TYR 20 HD2 0.09 0.02 -0.20 -0.04 7.15 7.01 1wr3A14 TYR 20 HE2 0.03 -0.02 -0.27 -0.04 6.85 6.55 1wr3A14 TYR 21 H 0.26 0.80 0.30 -0.55 8.29 9.10 1wr3A14 TYR 21 HA 0.06 0.35 0.98 -0.75 4.56 5.20 1wr3A14 TYR 21 HB2 -0.04 -0.06 0.22 -0.04 3.06 3.14 1wr3A14 TYR 21 HB3 0.18 -0.04 -0.04 -0.04 2.98 3.04 1wr3A14 TYR 21 HD2 -0.15 -0.10 -0.63 -0.04 7.15 6.24 1wr3A14 TYR 21 HE2 -0.04 0.06 -0.14 -0.04 6.85 6.68 1wr3A14 VAL 22 H 0.20 0.75 0.32 -0.55 8.24 8.96 1wr3A14 VAL 22 HA 0.24 0.52 1.17 -0.75 4.13 5.31 1wr3A14 VAL 22 HB 0.42 -0.06 -0.02 -0.04 2.12 2.41 1wr3A14 VAL 22 HG13 0.16 -0.01 0.10 -0.04 0.97 1.17 1wr3A14 VAL 22 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 1wr3A14 ASN 23 H -0.22 0.42 0.35 -0.55 8.53 8.54 1wr3A14 ASN 23 HA -0.55 0.36 0.69 -0.75 4.76 4.50 1wr3A14 ASN 23 HB2 -2.37 0.14 0.12 -0.04 2.88 0.74 1wr3A14 ASN 23 HB3 -0.65 -0.24 0.11 -0.04 2.79 1.96 1wr3A14 ASN 23 HD21 -3.36 0.07 -0.10 -0.04 7.03 3.60 1wr3A14 ASN 23 HD22 -0.76 0.11 -0.09 -0.04 7.74 6.95 1wr3A14 HIS 24 H -0.13 0.55 0.37 -0.55 8.41 8.66 1wr3A14 HIS 24 HA -0.13 0.23 0.95 -0.75 4.63 4.93 1wr3A14 HIS 24 HB2 -0.11 0.05 0.15 -0.04 3.26 3.31 1wr3A14 HIS 24 HB3 -0.08 -0.00 0.11 -0.04 3.20 3.18 1wr3A14 HIS 24 HD2 -0.07 0.17 -0.40 -0.04 6.97 6.63 1wr3A14 HIS 24 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 1wr3A14 ASN 25 H -0.19 -0.05 0.12 -0.55 8.53 7.86 1wr3A14 ASN 25 HA -0.07 0.27 0.83 -0.75 4.76 5.03 1wr3A14 ASN 25 HB2 -0.07 0.07 0.09 -0.04 2.88 2.94 1wr3A14 ASN 25 HB3 -0.13 -0.03 0.16 -0.04 2.79 2.75 1wr3A14 ASN 25 HD21 -0.22 -0.06 0.04 -0.04 7.03 6.75 1wr3A14 ASN 25 HD22 -0.10 0.04 -0.06 -0.04 7.74 7.58 1wr3A14 ASN 26 H -0.25 -0.10 0.02 -0.55 8.53 7.66 1wr3A14 ASN 26 HA -0.09 0.29 0.80 -0.75 4.76 5.01 1wr3A14 ASN 26 HB2 -0.12 -0.01 -0.04 -0.04 2.88 2.67 1wr3A14 ASN 26 HB3 -0.16 -0.05 -0.09 -0.04 2.79 2.45 1wr3A14 ASN 26 HD21 -0.05 0.09 0.06 -0.04 7.03 7.09 1wr3A14 ASN 26 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.69 1wr3A14 ARG 27 H -0.22 -0.22 -0.43 -0.55 8.46 7.03 1wr3A14 ARG 27 HA -0.20 0.71 0.35 -0.75 4.34 4.45 1wr3A14 ARG 27 HB2 -0.11 0.06 -0.10 -0.04 1.90 1.71 1wr3A14 ARG 27 HB3 -0.15 -0.02 0.03 -0.04 1.80 1.62 1wr3A14 ARG 27 HG2 -0.22 0.08 -0.02 -0.04 1.67 1.46 1wr3A14 ARG 27 HG3 -0.13 -0.06 -0.52 -0.04 1.67 0.91 1wr3A14 ARG 27 HD2 -0.15 -0.03 -0.05 -0.04 3.22 2.95 1wr3A14 ARG 27 HD3 -0.13 0.05 -0.06 -0.04 3.22 3.03 1wr3A14 SER 28 H -0.27 -0.04 0.12 -0.55 8.46 7.72 1wr3A14 SER 28 HA -0.04 0.24 0.93 -0.75 4.49 4.87 1wr3A14 SER 28 HB2 0.29 -0.02 0.06 -0.04 3.95 4.24 1wr3A14 SER 28 HB3 0.09 0.06 0.05 -0.04 3.93 4.09 1wr3A14 THR 29 H -0.07 0.21 0.05 -0.55 8.28 7.92 1wr3A14 THR 29 HA 0.01 0.23 0.80 -0.75 4.39 4.68 1wr3A14 THR 29 HB -0.56 -0.02 0.16 -0.04 4.32 3.86 1wr3A14 THR 29 HG23 -0.19 0.02 -0.09 -0.04 1.22 0.92 1wr3A14 GLN 30 H 0.04 0.49 0.00 -0.55 8.47 8.46 1wr3A14 GLN 30 HA -0.42 0.21 0.89 -0.75 4.36 4.29 1wr3A14 GLN 30 HB2 -1.06 -0.11 0.00 -0.04 2.15 0.94 1wr3A14 GLN 30 HB3 -0.22 0.07 -0.02 -0.04 2.02 1.81 1wr3A14 GLN 30 HG2 0.04 0.03 -0.06 -0.04 2.40 2.37 1wr3A14 GLN 30 HG3 0.10 0.17 0.13 -0.04 2.39 2.74 1wr3A14 GLN 30 HE21 -0.04 0.03 -0.18 -0.04 6.97 6.74 1wr3A14 GLN 30 HE22 -0.28 -0.00 -0.97 -0.04 7.69 6.40 1wr3A14 TRP 31 H -0.10 0.23 0.11 -0.55 7.97 7.66 1wr3A14 TRP 31 HA -0.09 0.20 1.03 -0.75 4.62 5.00 1wr3A14 TRP 31 HB2 0.01 0.04 0.17 -0.04 3.23 3.41 1wr3A14 TRP 31 HB3 0.09 0.08 -0.16 -0.04 3.23 3.20 1wr3A14 TRP 31 HD1 0.03 0.01 0.03 -0.04 7.22 7.25 1wr3A14 TRP 31 HE1 0.01 0.03 0.03 -0.04 10.20 10.22 1wr3A14 TRP 31 HE3 0.23 0.06 -0.30 -0.04 7.59 7.54 1wr3A14 TRP 31 HZ2 -0.04 0.02 0.01 -0.04 7.44 7.39 1wr3A14 TRP 31 HZ3 0.12 -0.10 0.08 -0.04 7.13 7.19 1wr3A14 TRP 31 HH2 -0.06 -0.05 0.03 -0.04 7.19 7.07 1wr3A14 HIS 32 H -0.52 -0.01 -0.27 -0.55 8.41 7.07 1wr3A14 HIS 32 HA -0.05 0.27 0.94 -0.75 4.63 5.03 1wr3A14 HIS 32 HB2 -0.03 0.08 0.16 -0.04 3.26 3.42 1wr3A14 HIS 32 HB3 0.04 -0.01 -0.00 -0.04 3.20 3.19 1wr3A14 HIS 32 HD2 0.11 -0.02 -0.03 -0.04 6.97 6.98 1wr3A14 HIS 32 HE1 -0.01 -0.01 -0.10 -0.04 7.75 7.58 1wr3A14 ARG 33 H -0.56 -0.10 -0.12 -0.55 8.46 7.13 1wr3A14 ARG 33 HA -0.63 0.03 0.30 -0.75 4.34 3.29 1wr3A14 ARG 33 HB2 -0.59 -0.04 -0.20 -0.04 1.90 1.03 1wr3A14 ARG 33 HB3 -0.18 0.23 0.03 -0.04 1.80 1.84 1wr3A14 ARG 33 HG2 -0.19 0.11 -0.12 -0.04 1.67 1.43 1wr3A14 ARG 33 HG3 0.12 -0.06 -0.05 -0.04 1.67 1.64 1wr3A14 ARG 33 HD2 0.03 -0.04 -0.10 -0.04 3.22 3.07 1wr3A14 ARG 33 HD3 -0.05 -0.01 -0.12 -0.04 3.22 3.00 1wr3A14 PRO 34 HA -0.10 0.02 0.53 -0.51 4.44 4.39 1wr3A14 PRO 34 HB2 -0.27 0.07 0.21 -0.04 2.28 2.25 1wr3A14 PRO 34 HB3 -0.16 0.01 0.09 -0.04 2.02 1.91 1wr3A14 PRO 34 HG2 -1.53 0.06 0.10 -0.04 2.03 0.62 1wr3A14 PRO 34 HG3 -1.42 -0.00 0.06 -0.04 2.03 0.62 1wr3A14 PRO 34 HD2 -0.52 0.16 0.16 -0.04 3.68 3.44 1wr3A14 PRO 34 HD3 -0.88 0.04 0.13 -0.04 3.65 2.90 1wr3A14 SER 35 H -0.01 0.24 0.12 -0.55 8.46 8.27 1wr3A14 SER 35 HA -0.04 0.14 0.92 -0.75 4.49 4.77 1wr3A14 SER 35 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.03 1wr3A14 SER 35 HB3 -0.03 -0.01 0.02 -0.04 3.93 3.87 1wr3A14 LEU 36 H -0.02 0.18 -0.06 -0.55 8.37 7.93 1wr3A14 LEU 36 HA -0.01 0.25 0.75 -0.75 4.35 4.59 1wr3A14 LEU 36 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.52 1wr3A14 LEU 36 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 1wr3A14 LEU 36 HG 0.00 0.05 0.03 -0.04 1.64 1.68 1wr3A14 LEU 36 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1wr3A14 LEU 36 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87