============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 9 1.040 1.489 -7.508 -3.709 -99.200 -91.000 TRP6 9 1.020 2.543 -6.339 -1.953 -99.200 -91.000 TYR 20 0.840 -2.107 1.089 3.342 -99.200 -91.000 TYR 21 0.840 0.800 0.435 -4.053 -99.200 -91.000 HIS 24 0.900 -5.649 -6.979 2.692 -99.200 -91.000 TRP 31 1.040 3.762 2.731 3.158 -99.200 -91.000 TRP6 31 1.020 2.204 4.481 3.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr4A6 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.59 1wr4A6 GLY 1 HA3 0.01 -0.11 0.20 -0.51 4.01 3.61 1wr4A6 SER 2 H 0.01 0.06 0.08 -0.55 8.46 8.06 1wr4A6 SER 2 HA 0.01 0.20 0.74 -0.75 4.49 4.68 1wr4A6 SER 2 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.85 1wr4A6 SER 2 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 1wr4A6 PRO 3 HA 0.03 0.05 0.39 -0.51 4.44 4.41 1wr4A6 PRO 3 HB2 0.02 0.01 0.28 -0.04 2.28 2.55 1wr4A6 PRO 3 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 1wr4A6 PRO 3 HG2 0.01 0.01 0.13 -0.04 2.03 2.13 1wr4A6 PRO 3 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 1wr4A6 PRO 3 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 1wr4A6 PRO 3 HD3 0.01 0.23 0.32 -0.04 3.65 4.17 1wr4A6 GLY 4 H 0.02 0.55 0.25 -0.55 8.43 8.70 1wr4A6 GLY 4 HA2 0.01 0.21 0.82 -0.51 4.01 4.53 1wr4A6 GLY 4 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 1wr4A6 LEU 5 H 0.04 0.16 -0.41 -0.55 8.37 7.62 1wr4A6 LEU 5 HA -0.04 0.17 0.81 -0.75 4.35 4.53 1wr4A6 LEU 5 HB2 0.11 0.08 -0.06 -0.04 1.64 1.73 1wr4A6 LEU 5 HB3 0.17 -0.02 0.03 -0.04 1.64 1.78 1wr4A6 LEU 5 HG 0.07 -0.04 -0.18 -0.04 1.64 1.45 1wr4A6 LEU 5 HD13 0.21 -0.02 -0.33 -0.04 0.93 0.75 1wr4A6 LEU 5 HD23 -0.24 0.02 -0.04 -0.04 0.89 0.59 1wr4A6 PRO 6 HA 0.09 0.11 0.51 -0.51 4.44 4.64 1wr4A6 PRO 6 HB2 0.58 -0.14 0.01 -0.04 2.28 2.69 1wr4A6 PRO 6 HB3 0.20 0.03 0.15 -0.04 2.02 2.36 1wr4A6 PRO 6 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1wr4A6 PRO 6 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1wr4A6 PRO 6 HD2 0.08 0.03 0.18 -0.04 3.68 3.92 1wr4A6 PRO 6 HD3 -0.13 0.20 0.19 -0.04 3.65 3.88 1wr4A6 SER 7 H 0.09 0.13 0.17 -0.55 8.46 8.30 1wr4A6 SER 7 HA 0.05 0.15 0.30 -0.75 4.49 4.24 1wr4A6 SER 7 HB2 0.02 -0.00 0.02 -0.04 3.95 3.94 1wr4A6 SER 7 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 1wr4A6 GLY 8 H 0.08 -0.01 -0.33 -0.55 8.43 7.62 1wr4A6 GLY 8 HA2 -0.03 0.23 0.63 -0.51 4.01 4.33 1wr4A6 GLY 8 HA3 -0.13 -0.09 0.29 -0.51 4.01 3.56 1wr4A6 TRP 9 H 0.22 0.52 -0.32 -0.55 7.97 7.85 1wr4A6 TRP 9 HA 0.01 0.11 0.88 -0.75 4.62 4.87 1wr4A6 TRP 9 HB2 -0.02 0.05 0.07 -0.04 3.23 3.29 1wr4A6 TRP 9 HB3 -0.00 0.02 -0.08 -0.04 3.23 3.12 1wr4A6 TRP 9 HD1 -0.02 -0.09 -0.03 -0.04 7.22 7.04 1wr4A6 TRP 9 HE1 -0.02 0.00 -0.02 -0.04 10.20 10.12 1wr4A6 TRP 9 HE3 0.02 -0.02 -0.29 -0.04 7.59 7.26 1wr4A6 TRP 9 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1wr4A6 TRP 9 HZ3 0.03 0.17 -0.02 -0.04 7.13 7.27 1wr4A6 TRP 9 HH2 0.02 -0.01 -0.08 -0.04 7.19 7.08 1wr4A6 GLU 10 H 0.25 0.27 0.09 -0.55 8.60 8.66 1wr4A6 GLU 10 HA 0.13 0.16 0.82 -0.75 4.29 4.64 1wr4A6 GLU 10 HB2 0.15 0.05 -0.13 -0.04 2.09 2.12 1wr4A6 GLU 10 HB3 0.17 0.05 0.13 -0.04 1.99 2.30 1wr4A6 GLU 10 HG2 0.00 0.08 -0.36 -0.04 2.34 2.02 1wr4A6 GLU 10 HG3 0.04 0.02 0.01 -0.04 2.34 2.36 1wr4A6 GLU 11 H 0.07 0.18 0.08 -0.55 8.60 8.39 1wr4A6 GLU 11 HA -0.20 0.14 0.88 -0.75 4.29 4.35 1wr4A6 GLU 11 HB2 -0.11 0.09 -0.04 -0.04 2.09 1.99 1wr4A6 GLU 11 HB3 0.25 -0.05 -0.01 -0.04 1.99 2.13 1wr4A6 GLU 11 HG2 0.10 -0.06 -0.04 -0.04 2.34 2.30 1wr4A6 GLU 11 HG3 0.02 -0.06 0.15 -0.04 2.34 2.41 1wr4A6 ARG 12 H -0.61 0.71 0.38 -0.55 8.46 8.38 1wr4A6 ARG 12 HA -0.18 0.24 0.92 -0.75 4.34 4.56 1wr4A6 ARG 12 HB2 -0.56 0.01 -0.05 -0.04 1.90 1.27 1wr4A6 ARG 12 HB3 -0.42 0.01 -0.01 -0.04 1.80 1.33 1wr4A6 ARG 12 HG2 -0.07 -0.01 0.09 -0.04 1.67 1.64 1wr4A6 ARG 12 HG3 -0.08 0.03 -0.11 -0.04 1.67 1.47 1wr4A6 ARG 12 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.12 1wr4A6 ARG 12 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 1wr4A6 LYS 13 H -0.06 0.20 0.11 -0.55 8.42 8.11 1wr4A6 LYS 13 HA 0.01 0.44 0.98 -0.75 4.32 5.00 1wr4A6 LYS 13 HB2 -0.01 0.11 -0.14 -0.04 1.87 1.79 1wr4A6 LYS 13 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 1wr4A6 LYS 13 HG2 0.07 -0.05 -0.54 -0.04 1.46 0.89 1wr4A6 LYS 13 HG3 0.05 -0.14 -0.22 -0.04 1.46 1.11 1wr4A6 LYS 13 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 1wr4A6 LYS 13 HD3 0.02 0.07 -0.06 -0.04 1.68 1.66 1wr4A6 LYS 13 HE2 0.04 -0.00 -0.13 -0.04 2.99 2.86 1wr4A6 LYS 13 HE3 0.03 0.08 -0.02 -0.04 2.99 3.04 1wr4A6 ASP 14 H 0.18 0.73 0.13 -0.55 8.40 8.88 1wr4A6 ASP 14 HA 0.00 0.10 0.34 -0.75 4.63 4.32 1wr4A6 ASP 14 HB2 0.16 0.05 -0.00 -0.04 2.71 2.88 1wr4A6 ASP 14 HB3 0.27 0.04 0.05 -0.04 2.70 3.03 1wr4A6 ALA 15 H 0.10 -0.07 -0.13 -0.55 8.40 7.75 1wr4A6 ALA 15 HA 0.05 0.15 0.35 -0.75 4.34 4.14 1wr4A6 ALA 15 HB3 0.04 0.05 -0.11 -0.04 1.41 1.35 1wr4A6 LYS 16 H 0.08 0.13 0.06 -0.55 8.42 8.13 1wr4A6 LYS 16 HA 0.04 0.27 0.64 -0.75 4.32 4.51 1wr4A6 LYS 16 HB2 0.06 -0.02 0.18 -0.04 1.87 2.04 1wr4A6 LYS 16 HB3 0.03 0.08 0.16 -0.04 1.79 2.03 1wr4A6 LYS 16 HG2 0.03 0.08 -0.04 -0.04 1.46 1.48 1wr4A6 LYS 16 HG3 0.05 -0.11 0.02 -0.04 1.46 1.38 1wr4A6 LYS 16 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1wr4A6 LYS 16 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1wr4A6 LYS 16 HE2 0.06 -0.09 -0.00 -0.04 2.99 2.92 1wr4A6 LYS 16 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1wr4A6 GLY 17 H 0.05 0.20 -0.73 -0.55 8.43 7.41 1wr4A6 GLY 17 HA2 0.03 0.08 0.24 -0.51 4.01 3.85 1wr4A6 GLY 17 HA3 0.04 0.16 0.41 -0.51 4.01 4.10 1wr4A6 ARG 18 H 0.10 -0.14 -0.77 -0.55 8.46 7.10 1wr4A6 ARG 18 HA 0.14 0.12 0.34 -0.75 4.34 4.18 1wr4A6 ARG 18 HB2 0.33 -0.18 0.01 -0.04 1.90 2.03 1wr4A6 ARG 18 HB3 0.47 0.12 -0.02 -0.04 1.80 2.33 1wr4A6 ARG 18 HG2 0.12 0.12 -0.01 -0.04 1.67 1.86 1wr4A6 ARG 18 HG3 0.13 -0.15 -0.05 -0.04 1.67 1.55 1wr4A6 ARG 18 HD2 0.11 -0.05 -0.01 -0.04 3.22 3.22 1wr4A6 ARG 18 HD3 0.16 0.04 -0.02 -0.04 3.22 3.36 1wr4A6 THR 19 H 0.12 0.13 0.19 -0.55 8.28 8.17 1wr4A6 THR 19 HA -0.16 0.38 0.86 -0.75 4.39 4.72 1wr4A6 THR 19 HB -0.12 -0.06 0.09 -0.04 4.32 4.20 1wr4A6 THR 19 HG23 -0.27 0.05 -0.04 -0.04 1.22 0.91 1wr4A6 TYR 20 H -0.49 0.55 0.22 -0.55 8.29 8.02 1wr4A6 TYR 20 HA -0.87 0.17 0.78 -0.75 4.56 3.88 1wr4A6 TYR 20 HB2 -1.96 0.01 -0.10 -0.04 3.06 0.97 1wr4A6 TYR 20 HB3 -2.54 -0.04 -0.25 -0.04 2.98 0.11 1wr4A6 TYR 20 HD2 -0.45 -0.01 -0.34 -0.04 7.15 6.30 1wr4A6 TYR 20 HE2 -0.14 0.09 -0.51 -0.04 6.85 6.25 1wr4A6 TYR 21 H -0.22 0.64 0.31 -0.55 8.29 8.46 1wr4A6 TYR 21 HA -0.17 0.29 1.08 -0.75 4.56 5.00 1wr4A6 TYR 21 HB2 0.01 0.06 0.24 -0.04 3.06 3.33 1wr4A6 TYR 21 HB3 0.15 -0.08 -0.02 -0.04 2.98 2.99 1wr4A6 TYR 21 HD2 -0.06 -0.03 -0.15 -0.04 7.15 6.86 1wr4A6 TYR 21 HE2 -0.04 0.00 -0.26 -0.04 6.85 6.51 1wr4A6 VAL 22 H -0.06 0.76 0.36 -0.55 8.24 8.75 1wr4A6 VAL 22 HA 0.00 0.26 1.19 -0.75 4.13 4.83 1wr4A6 VAL 22 HB 0.05 -0.02 -0.10 -0.04 2.12 2.01 1wr4A6 VAL 22 HG13 -0.28 0.00 0.08 -0.04 0.97 0.73 1wr4A6 VAL 22 HG23 -0.51 0.00 -0.25 -0.04 0.95 0.15 1wr4A6 ASN 23 H -0.41 0.71 0.33 -0.55 8.53 8.61 1wr4A6 ASN 23 HA -0.59 0.40 1.09 -0.75 4.76 4.91 1wr4A6 ASN 23 HB2 -3.24 0.04 0.08 -0.04 2.88 -0.27 1wr4A6 ASN 23 HB3 -1.00 -0.07 0.24 -0.04 2.79 1.92 1wr4A6 ASN 23 HD21 -2.60 0.05 -0.10 -0.04 7.03 4.34 1wr4A6 ASN 23 HD22 -0.60 -0.03 -0.05 -0.04 7.74 7.02 1wr4A6 HIS 24 H -0.14 0.52 0.28 -0.55 8.41 8.52 1wr4A6 HIS 24 HA -0.11 0.10 0.28 -0.75 4.63 4.15 1wr4A6 HIS 24 HB2 -0.09 0.04 0.09 -0.04 3.26 3.26 1wr4A6 HIS 24 HB3 -0.07 0.01 0.09 -0.04 3.20 3.19 1wr4A6 HIS 24 HD2 -0.06 0.07 0.01 -0.04 6.97 6.94 1wr4A6 HIS 24 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1wr4A6 ASN 25 H -0.19 0.04 -0.24 -0.55 8.53 7.60 1wr4A6 ASN 25 HA -0.05 0.23 0.68 -0.75 4.76 4.86 1wr4A6 ASN 25 HB2 -0.16 -0.10 0.14 -0.04 2.88 2.72 1wr4A6 ASN 25 HB3 -0.08 0.06 -0.01 -0.04 2.79 2.72 1wr4A6 ASN 25 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.92 1wr4A6 ASN 25 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 1wr4A6 ASN 26 H -0.23 0.01 -0.02 -0.55 8.53 7.74 1wr4A6 ASN 26 HA -0.08 0.18 0.51 -0.75 4.76 4.62 1wr4A6 ASN 26 HB2 -0.15 -0.05 0.06 -0.04 2.88 2.70 1wr4A6 ASN 26 HB3 -0.20 -0.02 -0.04 -0.04 2.79 2.49 1wr4A6 ASN 26 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.85 1wr4A6 ASN 26 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1wr4A6 ARG 27 H -0.16 -0.02 -0.61 -0.55 8.46 7.11 1wr4A6 ARG 27 HA -0.12 0.08 0.24 -0.75 4.34 3.79 1wr4A6 ARG 27 HB2 -0.04 0.14 -0.03 -0.04 1.90 1.93 1wr4A6 ARG 27 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.78 1wr4A6 ARG 27 HG2 -0.02 -0.04 -0.05 -0.04 1.67 1.52 1wr4A6 ARG 27 HG3 -0.05 0.08 -0.32 -0.04 1.67 1.34 1wr4A6 ARG 27 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.02 1wr4A6 ARG 27 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1wr4A6 THR 28 H -0.25 0.31 0.07 -0.55 8.28 7.86 1wr4A6 THR 28 HA -0.01 0.22 0.97 -0.75 4.39 4.83 1wr4A6 THR 28 HB 0.03 -0.06 -0.09 -0.04 4.32 4.16 1wr4A6 THR 28 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 1wr4A6 THR 29 H 0.08 0.22 0.10 -0.55 8.28 8.14 1wr4A6 THR 29 HA 0.13 0.19 0.95 -0.75 4.39 4.91 1wr4A6 THR 29 HB 0.18 -0.01 0.05 -0.04 4.32 4.50 1wr4A6 THR 29 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1wr4A6 THR 30 H 0.32 0.91 0.37 -0.55 8.28 9.33 1wr4A6 THR 30 HA 0.31 0.15 0.96 -0.75 4.39 5.05 1wr4A6 THR 30 HB 0.67 0.05 0.07 -0.04 4.32 5.07 1wr4A6 THR 30 HG23 -0.06 -0.02 -0.05 -0.04 1.22 1.05 1wr4A6 TRP 31 H 0.48 0.21 0.11 -0.55 7.97 8.23 1wr4A6 TRP 31 HA 0.21 0.12 0.89 -0.75 4.62 5.09 1wr4A6 TRP 31 HB2 0.08 -0.00 0.16 -0.04 3.23 3.42 1wr4A6 TRP 31 HB3 0.08 0.05 0.24 -0.04 3.23 3.56 1wr4A6 TRP 31 HD1 0.08 0.04 -0.09 -0.04 7.22 7.22 1wr4A6 TRP 31 HE1 -0.04 0.03 -0.11 -0.04 10.20 10.03 1wr4A6 TRP 31 HE3 0.05 0.09 0.04 -0.04 7.59 7.72 1wr4A6 TRP 31 HZ2 -0.22 0.01 -0.09 -0.04 7.44 7.10 1wr4A6 TRP 31 HZ3 0.03 -0.09 -0.19 -0.04 7.13 6.83 1wr4A6 TRP 31 HH2 -0.07 -0.09 -0.11 -0.04 7.19 6.88 1wr4A6 THR 32 H 0.26 0.25 -0.54 -0.55 8.28 7.70 1wr4A6 THR 32 HA 0.13 0.17 0.76 -0.75 4.39 4.70 1wr4A6 THR 32 HB 0.10 -0.06 -0.27 -0.04 4.32 4.05 1wr4A6 THR 32 HG23 -0.09 0.02 -0.31 -0.04 1.22 0.80 1wr4A6 ARG 33 H -0.10 0.15 0.08 -0.55 8.46 8.03 1wr4A6 ARG 33 HA -0.77 0.16 0.60 -0.75 4.34 3.58 1wr4A6 ARG 33 HB2 -0.15 -0.02 0.17 -0.04 1.90 1.86 1wr4A6 ARG 33 HB3 -0.24 0.03 -0.02 -0.04 1.80 1.53 1wr4A6 ARG 33 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.53 1wr4A6 ARG 33 HG3 -0.10 0.02 0.01 -0.04 1.67 1.56 1wr4A6 ARG 33 HD2 -0.64 0.04 0.01 -0.04 3.22 2.59 1wr4A6 ARG 33 HD3 -0.23 0.01 -0.09 -0.04 3.22 2.87 1wr4A6 PRO 34 HA -0.45 0.07 0.27 -0.51 4.44 3.81 1wr4A6 PRO 34 HB2 -0.92 -0.01 0.26 -0.04 2.28 1.57 1wr4A6 PRO 34 HB3 -1.27 0.00 0.10 -0.04 2.02 0.81 1wr4A6 PRO 34 HG2 -1.52 -0.02 0.07 -0.04 2.03 0.52 1wr4A6 PRO 34 HG3 -1.69 0.09 0.07 -0.04 2.03 0.45 1wr4A6 PRO 34 HD2 -0.71 0.10 0.11 -0.04 3.68 3.14 1wr4A6 PRO 34 HD3 -1.08 0.31 0.39 -0.04 3.65 3.23 1wr4A6 ILE 35 H -0.22 0.77 0.04 -0.55 8.25 8.28 1wr4A6 ILE 35 HA -0.14 0.16 0.79 -0.75 4.18 4.24 1wr4A6 ILE 35 HB -0.10 0.02 0.20 -0.04 1.89 1.98 1wr4A6 ILE 35 HG12 -0.19 0.02 -0.33 -0.04 1.49 0.95 1wr4A6 ILE 35 HG13 -0.11 0.01 -0.04 -0.04 1.21 1.02 1wr4A6 ILE 35 HG23 -0.07 0.00 0.02 -0.04 0.93 0.84 1wr4A6 ILE 35 HD13 -0.16 0.03 -0.23 -0.04 0.88 0.48 1wr4A6 MET 36 H -0.11 0.24 -0.44 -0.55 8.47 7.61 1wr4A6 MET 36 HA -0.04 0.27 0.72 -0.75 4.52 4.71 1wr4A6 MET 36 HB2 -0.05 0.01 -0.14 -0.04 2.15 1.93 1wr4A6 MET 36 HB3 -0.03 0.00 -0.02 -0.04 2.03 1.94 1wr4A6 MET 36 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 1wr4A6 MET 36 HG3 -0.01 0.02 0.04 -0.04 2.56 2.57 1wr4A6 MET 36 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05