============================================================================= 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 0.911 -7.435 -3.878 -99.200 -91.000 TRP6 9 1.020 2.268 -6.433 -2.232 -99.200 -91.000 TYR 20 0.840 -1.567 1.480 3.437 -99.200 -91.000 TYR 21 0.840 0.662 0.104 -4.243 -99.200 -91.000 HIS 24 0.900 -5.807 -7.678 2.692 -99.200 -91.000 TRP 31 1.040 3.706 3.243 3.096 -99.200 -91.000 TRP6 31 1.020 2.057 4.873 2.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr4A2 GLY 1 HA2 -0.02 -0.19 0.08 -0.51 4.01 3.38 1wr4A2 GLY 1 HA3 -0.07 -0.04 -0.17 -0.51 4.01 3.21 1wr4A2 SER 2 H -0.01 -0.00 -0.01 -0.55 8.46 7.89 1wr4A2 SER 2 HA -0.02 0.08 0.43 -0.75 4.49 4.21 1wr4A2 SER 2 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 1wr4A2 SER 2 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1wr4A2 PRO 3 HA -0.01 0.11 0.48 -0.51 4.44 4.51 1wr4A2 PRO 3 HB2 0.00 -0.17 0.17 -0.04 2.28 2.24 1wr4A2 PRO 3 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1wr4A2 PRO 3 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 1wr4A2 PRO 3 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 1wr4A2 PRO 3 HD2 -0.00 0.14 -0.25 -0.04 3.68 3.53 1wr4A2 PRO 3 HD3 -0.00 -0.01 0.09 -0.04 3.65 3.69 1wr4A2 GLY 4 H -0.00 0.03 0.07 -0.55 8.43 7.98 1wr4A2 GLY 4 HA2 -0.03 0.13 0.51 -0.51 4.01 4.12 1wr4A2 GLY 4 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.78 1wr4A2 LEU 5 H 0.01 0.05 0.06 -0.55 8.37 7.94 1wr4A2 LEU 5 HA -0.12 0.31 0.80 -0.75 4.35 4.58 1wr4A2 LEU 5 HB2 0.08 -0.05 0.02 -0.04 1.64 1.65 1wr4A2 LEU 5 HB3 0.17 0.03 0.04 -0.04 1.64 1.84 1wr4A2 LEU 5 HG -0.04 0.00 -0.33 -0.04 1.64 1.24 1wr4A2 LEU 5 HD13 0.26 0.01 -0.44 -0.04 0.93 0.72 1wr4A2 LEU 5 HD23 -0.50 0.02 0.02 -0.04 0.89 0.39 1wr4A2 PRO 6 HA 0.08 0.04 0.50 -0.51 4.44 4.55 1wr4A2 PRO 6 HB2 0.67 -0.10 -0.11 -0.04 2.28 2.71 1wr4A2 PRO 6 HB3 0.19 0.09 0.06 -0.04 2.02 2.32 1wr4A2 PRO 6 HG2 -0.17 -0.05 0.04 -0.04 2.03 1.81 1wr4A2 PRO 6 HG3 -0.05 0.32 0.07 -0.04 2.03 2.32 1wr4A2 PRO 6 HD2 -0.20 -0.01 0.19 -0.04 3.68 3.63 1wr4A2 PRO 6 HD3 -0.22 0.33 0.15 -0.04 3.65 3.86 1wr4A2 SER 7 H 0.08 0.15 0.14 -0.55 8.46 8.29 1wr4A2 SER 7 HA 0.06 0.08 0.50 -0.75 4.49 4.38 1wr4A2 SER 7 HB2 0.03 0.01 0.22 -0.04 3.95 4.17 1wr4A2 SER 7 HB3 0.03 0.03 0.13 -0.04 3.93 4.07 1wr4A2 GLY 8 H 0.08 0.33 0.34 -0.55 8.43 8.63 1wr4A2 GLY 8 HA2 -0.02 0.00 0.36 -0.51 4.01 3.84 1wr4A2 GLY 8 HA3 -0.09 0.13 0.69 -0.51 4.01 4.22 1wr4A2 TRP 9 H 0.24 0.66 0.15 -0.55 7.97 8.48 1wr4A2 TRP 9 HA 0.01 0.10 0.82 -0.75 4.62 4.80 1wr4A2 TRP 9 HB2 -0.04 0.07 0.12 -0.04 3.23 3.34 1wr4A2 TRP 9 HB3 -0.02 0.02 -0.07 -0.04 3.23 3.11 1wr4A2 TRP 9 HD1 -0.03 -0.02 -0.11 -0.04 7.22 7.02 1wr4A2 TRP 9 HE1 -0.03 0.02 -0.07 -0.04 10.20 10.08 1wr4A2 TRP 9 HE3 0.04 -0.06 -0.30 -0.04 7.59 7.23 1wr4A2 TRP 9 HZ2 -0.01 -0.00 -0.04 -0.04 7.44 7.35 1wr4A2 TRP 9 HZ3 0.04 0.17 -0.02 -0.04 7.13 7.28 1wr4A2 TRP 9 HH2 0.01 -0.02 -0.05 -0.04 7.19 7.10 1wr4A2 GLU 10 H 0.20 0.38 0.11 -0.55 8.60 8.74 1wr4A2 GLU 10 HA 0.13 0.15 0.93 -0.75 4.29 4.75 1wr4A2 GLU 10 HB2 0.24 -0.01 -0.09 -0.04 2.09 2.20 1wr4A2 GLU 10 HB3 0.11 0.05 0.16 -0.04 1.99 2.27 1wr4A2 GLU 10 HG2 0.02 0.06 -0.20 -0.04 2.34 2.17 1wr4A2 GLU 10 HG3 0.06 -0.00 0.00 -0.04 2.34 2.36 1wr4A2 GLU 11 H 0.07 0.17 0.10 -0.55 8.60 8.39 1wr4A2 GLU 11 HA -0.13 0.28 0.95 -0.75 4.29 4.63 1wr4A2 GLU 11 HB2 -0.08 0.06 -0.02 -0.04 2.09 2.00 1wr4A2 GLU 11 HB3 0.26 0.00 -0.03 -0.04 1.99 2.18 1wr4A2 GLU 11 HG2 0.09 -0.02 0.05 -0.04 2.34 2.41 1wr4A2 GLU 11 HG3 0.01 -0.02 0.20 -0.04 2.34 2.48 1wr4A2 ARG 12 H -0.65 0.76 0.44 -0.55 8.46 8.46 1wr4A2 ARG 12 HA -0.23 0.17 0.76 -0.75 4.34 4.28 1wr4A2 ARG 12 HB2 -1.71 0.01 0.01 -0.04 1.90 0.17 1wr4A2 ARG 12 HB3 -0.32 -0.07 0.02 -0.04 1.80 1.39 1wr4A2 ARG 12 HG2 -0.20 -0.01 -0.28 -0.04 1.67 1.14 1wr4A2 ARG 12 HG3 -0.42 0.05 -0.04 -0.04 1.67 1.21 1wr4A2 ARG 12 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 1wr4A2 ARG 12 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.07 1wr4A2 LYS 13 H -0.10 0.17 0.01 -0.55 8.42 7.94 1wr4A2 LYS 13 HA -0.02 0.29 0.50 -0.75 4.32 4.34 1wr4A2 LYS 13 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.83 1wr4A2 LYS 13 HB3 0.03 -0.07 -0.13 -0.04 1.79 1.57 1wr4A2 LYS 13 HG2 -0.00 0.08 -0.11 -0.04 1.46 1.39 1wr4A2 LYS 13 HG3 -0.06 0.09 -0.38 -0.04 1.46 1.08 1wr4A2 LYS 13 HD2 -0.04 -0.06 -0.12 -0.04 1.69 1.43 1wr4A2 LYS 13 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.53 1wr4A2 LYS 13 HE2 -0.09 0.02 -0.32 -0.04 2.99 2.56 1wr4A2 LYS 13 HE3 -0.09 0.22 -0.25 -0.04 2.99 2.83 1wr4A2 ASP 14 H 0.27 0.85 0.09 -0.55 8.40 9.06 1wr4A2 ASP 14 HA 0.21 0.07 0.45 -0.75 4.63 4.61 1wr4A2 ASP 14 HB2 0.34 0.04 0.03 -0.04 2.71 3.08 1wr4A2 ASP 14 HB3 0.49 0.01 0.11 -0.04 2.70 3.27 1wr4A2 ALA 15 H 0.11 0.20 0.18 -0.55 8.40 8.34 1wr4A2 ALA 15 HA 0.06 0.08 0.39 -0.75 4.34 4.11 1wr4A2 ALA 15 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 1wr4A2 LYS 16 H 0.07 0.19 0.32 -0.55 8.42 8.44 1wr4A2 LYS 16 HA 0.04 0.14 0.50 -0.75 4.32 4.25 1wr4A2 LYS 16 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1wr4A2 LYS 16 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 1wr4A2 LYS 16 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 1wr4A2 LYS 16 HG3 0.06 0.02 -0.39 -0.04 1.46 1.11 1wr4A2 LYS 16 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1wr4A2 LYS 16 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1wr4A2 LYS 16 HE2 0.04 -0.00 -0.12 -0.04 2.99 2.87 1wr4A2 LYS 16 HE3 0.05 0.01 -0.40 -0.04 2.99 2.61 1wr4A2 GLY 17 H 0.09 0.29 -0.54 -0.55 8.43 7.72 1wr4A2 GLY 17 HA2 0.05 0.02 -0.03 -0.51 4.01 3.54 1wr4A2 GLY 17 HA3 0.04 0.23 0.83 -0.51 4.01 4.61 1wr4A2 ARG 18 H 0.15 0.35 0.09 -0.55 8.46 8.50 1wr4A2 ARG 18 HA 0.17 0.09 0.60 -0.75 4.34 4.45 1wr4A2 ARG 18 HB2 0.35 0.05 0.23 -0.04 1.90 2.48 1wr4A2 ARG 18 HB3 0.69 0.06 -0.01 -0.04 1.80 2.50 1wr4A2 ARG 18 HG2 0.13 0.05 0.01 -0.04 1.67 1.82 1wr4A2 ARG 18 HG3 0.11 -0.06 0.04 -0.04 1.67 1.71 1wr4A2 ARG 18 HD2 0.04 0.05 -0.00 -0.04 3.22 3.27 1wr4A2 ARG 18 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.16 1wr4A2 THR 19 H 0.08 0.14 0.22 -0.55 8.28 8.18 1wr4A2 THR 19 HA -0.19 0.47 0.62 -0.75 4.39 4.53 1wr4A2 THR 19 HB -0.13 -0.05 0.11 -0.04 4.32 4.20 1wr4A2 THR 19 HG23 -0.26 0.01 -0.13 -0.04 1.22 0.80 1wr4A2 TYR 20 H -0.68 0.56 0.37 -0.55 8.29 7.99 1wr4A2 TYR 20 HA -0.96 0.17 0.78 -0.75 4.56 3.80 1wr4A2 TYR 20 HB2 -1.60 0.08 -0.04 -0.04 3.06 1.45 1wr4A2 TYR 20 HB3 -3.31 0.01 -0.13 -0.04 2.98 -0.49 1wr4A2 TYR 20 HD2 -0.54 0.12 -0.23 -0.04 7.15 6.46 1wr4A2 TYR 20 HE2 -0.11 -0.03 -0.18 -0.04 6.85 6.49 1wr4A2 TYR 21 H -0.25 0.72 0.36 -0.55 8.29 8.57 1wr4A2 TYR 21 HA -0.08 0.27 0.99 -0.75 4.56 4.98 1wr4A2 TYR 21 HB2 0.03 0.01 0.21 -0.04 3.06 3.26 1wr4A2 TYR 21 HB3 0.21 -0.07 -0.03 -0.04 2.98 3.06 1wr4A2 TYR 21 HD2 -0.08 0.05 -0.13 -0.04 7.15 6.95 1wr4A2 TYR 21 HE2 -0.06 -0.03 -0.23 -0.04 6.85 6.49 1wr4A2 VAL 22 H 0.06 0.85 0.41 -0.55 8.24 9.02 1wr4A2 VAL 22 HA 0.03 0.32 1.17 -0.75 4.13 4.91 1wr4A2 VAL 22 HB 0.05 -0.03 -0.05 -0.04 2.12 2.04 1wr4A2 VAL 22 HG13 -0.18 -0.02 0.13 -0.04 0.97 0.86 1wr4A2 VAL 22 HG23 -0.31 -0.00 -0.22 -0.04 0.95 0.38 1wr4A2 ASN 23 H -0.43 0.82 0.31 -0.55 8.53 8.68 1wr4A2 ASN 23 HA -0.63 0.34 0.96 -0.75 4.76 4.68 1wr4A2 ASN 23 HB2 -3.27 0.07 0.08 -0.04 2.88 -0.28 1wr4A2 ASN 23 HB3 -1.01 -0.15 0.21 -0.04 2.79 1.80 1wr4A2 ASN 23 HD21 -2.24 0.06 -0.11 -0.04 7.03 4.70 1wr4A2 ASN 23 HD22 -0.53 0.05 -0.06 -0.04 7.74 7.16 1wr4A2 HIS 24 H -0.20 0.75 0.40 -0.55 8.41 8.82 1wr4A2 HIS 24 HA -0.12 0.17 0.48 -0.75 4.63 4.40 1wr4A2 HIS 24 HB2 -0.10 0.02 0.13 -0.04 3.26 3.28 1wr4A2 HIS 24 HB3 -0.07 0.01 0.09 -0.04 3.20 3.18 1wr4A2 HIS 24 HD2 -0.05 0.02 -0.05 -0.04 6.97 6.84 1wr4A2 HIS 24 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.61 1wr4A2 ASN 25 H -0.20 0.01 -0.04 -0.55 8.53 7.75 1wr4A2 ASN 25 HA -0.05 0.24 0.81 -0.75 4.76 5.00 1wr4A2 ASN 25 HB2 -0.12 -0.04 0.09 -0.04 2.88 2.77 1wr4A2 ASN 25 HB3 -0.06 0.07 0.08 -0.04 2.79 2.83 1wr4A2 ASN 25 HD21 -0.04 0.04 -0.00 -0.04 7.03 6.99 1wr4A2 ASN 25 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 1wr4A2 ASN 26 H -0.23 -0.00 0.00 -0.55 8.53 7.75 1wr4A2 ASN 26 HA -0.08 0.22 0.54 -0.75 4.76 4.69 1wr4A2 ASN 26 HB2 -0.12 -0.00 0.05 -0.04 2.88 2.76 1wr4A2 ASN 26 HB3 -0.20 -0.07 0.00 -0.04 2.79 2.48 1wr4A2 ASN 26 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1wr4A2 ASN 26 HD22 0.00 0.02 -0.01 -0.04 7.74 7.72 1wr4A2 ARG 27 H -0.20 -0.06 -0.56 -0.55 8.46 7.08 1wr4A2 ARG 27 HA -0.18 0.26 0.28 -0.75 4.34 3.95 1wr4A2 ARG 27 HB2 -0.06 0.06 -0.52 -0.04 1.90 1.33 1wr4A2 ARG 27 HB3 -0.05 -0.04 0.19 -0.04 1.80 1.86 1wr4A2 ARG 27 HG2 -0.04 0.07 -0.13 -0.04 1.67 1.53 1wr4A2 ARG 27 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1wr4A2 ARG 27 HD2 -0.15 0.14 0.02 -0.04 3.22 3.19 1wr4A2 ARG 27 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 1wr4A2 THR 28 H -0.29 -0.08 -0.26 -0.55 8.28 7.10 1wr4A2 THR 28 HA -0.02 0.16 0.68 -0.75 4.39 4.45 1wr4A2 THR 28 HB 0.12 -0.01 -0.06 -0.04 4.32 4.33 1wr4A2 THR 28 HG23 0.06 0.03 -0.04 -0.04 1.22 1.23 1wr4A2 THR 29 H 0.05 0.22 0.16 -0.55 8.28 8.16 1wr4A2 THR 29 HA 0.12 0.23 1.05 -0.75 4.39 5.03 1wr4A2 THR 29 HB 0.05 -0.02 0.12 -0.04 4.32 4.42 1wr4A2 THR 29 HG23 0.12 -0.00 -0.09 -0.04 1.22 1.21 1wr4A2 THR 30 H 0.28 0.88 0.33 -0.55 8.28 9.22 1wr4A2 THR 30 HA 0.21 0.17 0.97 -0.75 4.39 4.99 1wr4A2 THR 30 HB 0.31 -0.03 -0.11 -0.04 4.32 4.45 1wr4A2 THR 30 HG23 0.21 0.03 0.08 -0.04 1.22 1.49 1wr4A2 TRP 31 H 0.39 0.20 0.11 -0.55 7.97 8.12 1wr4A2 TRP 31 HA 0.08 0.17 0.95 -0.75 4.62 5.06 1wr4A2 TRP 31 HB2 0.03 -0.01 0.16 -0.04 3.23 3.37 1wr4A2 TRP 31 HB3 0.03 0.04 0.23 -0.04 3.23 3.49 1wr4A2 TRP 31 HD1 -0.01 0.02 -0.05 -0.04 7.22 7.14 1wr4A2 TRP 31 HE1 -0.22 0.01 -0.09 -0.04 10.20 9.86 1wr4A2 TRP 31 HE3 0.01 0.05 0.00 -0.04 7.59 7.61 1wr4A2 TRP 31 HZ2 -0.34 -0.04 -0.07 -0.04 7.44 6.96 1wr4A2 TRP 31 HZ3 0.03 -0.08 -0.29 -0.04 7.13 6.76 1wr4A2 TRP 31 HH2 0.02 -0.04 -0.06 -0.04 7.19 7.07 1wr4A2 THR 32 H 0.23 0.23 -0.50 -0.55 8.28 7.69 1wr4A2 THR 32 HA 0.15 0.18 0.80 -0.75 4.39 4.77 1wr4A2 THR 32 HB 0.13 -0.12 -0.17 -0.04 4.32 4.12 1wr4A2 THR 32 HG23 -0.00 0.04 -0.35 -0.04 1.22 0.87 1wr4A2 ARG 33 H 0.03 0.13 0.08 -0.55 8.46 8.15 1wr4A2 ARG 33 HA -0.35 0.16 0.65 -0.75 4.34 4.04 1wr4A2 ARG 33 HB2 -0.05 -0.06 0.14 -0.04 1.90 1.89 1wr4A2 ARG 33 HB3 -0.16 0.11 -0.04 -0.04 1.80 1.66 1wr4A2 ARG 33 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.61 1wr4A2 ARG 33 HG3 -0.07 0.03 0.01 -0.04 1.67 1.60 1wr4A2 ARG 33 HD2 -0.48 0.01 0.00 -0.04 3.22 2.71 1wr4A2 ARG 33 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.09 1wr4A2 PRO 34 HA -0.40 -0.02 0.32 -0.51 4.44 3.83 1wr4A2 PRO 34 HB2 -0.72 0.03 0.12 -0.04 2.28 1.68 1wr4A2 PRO 34 HB3 -1.10 -0.01 0.06 -0.04 2.02 0.93 1wr4A2 PRO 34 HG2 -1.51 0.03 0.10 -0.04 2.03 0.61 1wr4A2 PRO 34 HG3 -1.93 0.03 0.09 -0.04 2.03 0.18 1wr4A2 PRO 34 HD2 -0.80 0.14 0.22 -0.04 3.68 3.21 1wr4A2 PRO 34 HD3 -0.83 0.35 0.39 -0.04 3.65 3.52 1wr4A2 ILE 35 H -0.13 0.11 0.11 -0.55 8.25 7.79 1wr4A2 ILE 35 HA -0.10 0.20 0.49 -0.75 4.18 4.02 1wr4A2 ILE 35 HB -0.03 -0.00 0.25 -0.04 1.89 2.07 1wr4A2 ILE 35 HG12 -0.02 -0.00 0.05 -0.04 1.49 1.48 1wr4A2 ILE 35 HG13 -0.06 0.02 0.12 -0.04 1.21 1.25 1wr4A2 ILE 35 HG23 -0.04 0.01 0.02 -0.04 0.93 0.88 1wr4A2 ILE 35 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 1wr4A2 MET 36 H -0.14 0.35 -0.94 -0.55 8.47 7.18 1wr4A2 MET 36 HA -0.02 0.16 0.42 -0.75 4.52 4.33 1wr4A2 MET 36 HB2 0.04 0.00 0.00 -0.04 2.15 2.15 1wr4A2 MET 36 HB3 0.02 0.06 -0.29 -0.04 2.03 1.78 1wr4A2 MET 36 HG2 0.00 0.07 -0.08 -0.04 2.63 2.58 1wr4A2 MET 36 HG3 0.17 -0.01 -0.07 -0.04 2.56 2.61 1wr4A2 MET 36 HE3 0.25 0.01 -0.06 -0.04 2.10 2.25