============================================================================= 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 0.979 -7.335 -4.032 -99.200 -91.000 TRP6 9 1.020 2.426 -6.376 -2.437 -99.200 -91.000 TYR 20 0.840 -1.654 0.945 3.650 -99.200 -91.000 TYR 21 0.840 0.664 0.358 -4.046 -99.200 -91.000 HIS 24 0.900 -5.835 -7.627 2.702 -99.200 -91.000 TRP 31 1.040 3.927 2.965 3.136 -99.200 -91.000 TRP6 31 1.020 2.222 4.550 3.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr4A12 GLY 1 HA2 0.02 -0.06 0.19 -0.51 4.01 3.65 1wr4A12 GLY 1 HA3 0.02 -0.13 0.18 -0.51 4.01 3.58 1wr4A12 SER 2 H 0.02 0.04 0.09 -0.55 8.46 8.06 1wr4A12 SER 2 HA 0.01 0.04 0.62 -0.75 4.49 4.41 1wr4A12 SER 2 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 1wr4A12 SER 2 HB3 0.01 -0.05 0.09 -0.04 3.93 3.93 1wr4A12 PRO 3 HA -0.02 0.05 0.64 -0.51 4.44 4.61 1wr4A12 PRO 3 HB2 -0.04 0.10 -0.10 -0.04 2.28 2.20 1wr4A12 PRO 3 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1wr4A12 PRO 3 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1wr4A12 PRO 3 HG3 -0.01 -0.01 0.02 -0.04 2.03 2.00 1wr4A12 PRO 3 HD2 0.02 0.19 0.11 -0.04 3.68 3.96 1wr4A12 PRO 3 HD3 0.01 -0.02 0.17 -0.04 3.65 3.78 1wr4A12 GLY 4 H -0.03 0.11 0.12 -0.55 8.43 8.07 1wr4A12 GLY 4 HA2 -0.00 0.26 0.82 -0.51 4.01 4.58 1wr4A12 GLY 4 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.73 1wr4A12 LEU 5 H 0.02 0.16 0.15 -0.55 8.37 8.15 1wr4A12 LEU 5 HA -0.09 0.19 0.94 -0.75 4.35 4.64 1wr4A12 LEU 5 HB2 0.09 0.01 0.09 -0.04 1.64 1.79 1wr4A12 LEU 5 HB3 0.20 0.03 0.07 -0.04 1.64 1.89 1wr4A12 LEU 5 HG -0.03 0.06 -0.30 -0.04 1.64 1.34 1wr4A12 LEU 5 HD13 0.27 0.03 -0.39 -0.04 0.93 0.80 1wr4A12 LEU 5 HD23 -0.42 -0.00 -0.02 -0.04 0.89 0.40 1wr4A12 PRO 6 HA 0.08 0.06 0.51 -0.51 4.44 4.59 1wr4A12 PRO 6 HB2 0.65 -0.08 -0.04 -0.04 2.28 2.77 1wr4A12 PRO 6 HB3 0.20 0.06 0.07 -0.04 2.02 2.30 1wr4A12 PRO 6 HG2 -0.04 0.05 0.10 -0.04 2.03 2.10 1wr4A12 PRO 6 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 1wr4A12 PRO 6 HD2 -0.13 0.04 0.24 -0.04 3.68 3.80 1wr4A12 PRO 6 HD3 -0.16 0.22 0.22 -0.04 3.65 3.88 1wr4A12 SER 7 H 0.07 0.14 0.15 -0.55 8.46 8.28 1wr4A12 SER 7 HA 0.06 0.09 0.47 -0.75 4.49 4.36 1wr4A12 SER 7 HB2 0.03 -0.01 0.24 -0.04 3.95 4.16 1wr4A12 SER 7 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 1wr4A12 GLY 8 H 0.08 0.33 0.31 -0.55 8.43 8.61 1wr4A12 GLY 8 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.88 1wr4A12 GLY 8 HA3 -0.08 0.10 0.54 -0.51 4.01 4.07 1wr4A12 TRP 9 H 0.24 0.77 0.15 -0.55 7.97 8.59 1wr4A12 TRP 9 HA -0.01 0.06 0.71 -0.75 4.62 4.63 1wr4A12 TRP 9 HB2 -0.03 0.06 0.16 -0.04 3.23 3.37 1wr4A12 TRP 9 HB3 -0.02 0.01 -0.08 -0.04 3.23 3.10 1wr4A12 TRP 9 HD1 -0.03 -0.02 -0.02 -0.04 7.22 7.11 1wr4A12 TRP 9 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.11 1wr4A12 TRP 9 HE3 0.03 -0.04 -0.29 -0.04 7.59 7.26 1wr4A12 TRP 9 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1wr4A12 TRP 9 HZ3 0.05 0.11 0.00 -0.04 7.13 7.25 1wr4A12 TRP 9 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.10 1wr4A12 GLU 10 H 0.13 0.42 0.08 -0.55 8.60 8.68 1wr4A12 GLU 10 HA 0.11 0.18 0.98 -0.75 4.29 4.80 1wr4A12 GLU 10 HB2 0.24 -0.01 -0.06 -0.04 2.09 2.22 1wr4A12 GLU 10 HB3 0.02 0.00 0.20 -0.04 1.99 2.18 1wr4A12 GLU 10 HG2 0.02 0.01 -0.22 -0.04 2.34 2.10 1wr4A12 GLU 10 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1wr4A12 GLU 11 H 0.08 0.21 0.07 -0.55 8.60 8.41 1wr4A12 GLU 11 HA -0.18 0.25 0.87 -0.75 4.29 4.47 1wr4A12 GLU 11 HB2 -0.07 0.02 -0.02 -0.04 2.09 1.98 1wr4A12 GLU 11 HB3 0.29 -0.02 -0.04 -0.04 1.99 2.17 1wr4A12 GLU 11 HG2 0.12 -0.04 0.05 -0.04 2.34 2.43 1wr4A12 GLU 11 HG3 0.03 -0.05 0.19 -0.04 2.34 2.46 1wr4A12 ARG 12 H -0.66 0.69 0.46 -0.55 8.46 8.40 1wr4A12 ARG 12 HA -0.18 0.19 0.85 -0.75 4.34 4.44 1wr4A12 ARG 12 HB2 -0.94 0.02 0.05 -0.04 1.90 0.98 1wr4A12 ARG 12 HB3 -0.19 -0.04 0.10 -0.04 1.80 1.62 1wr4A12 ARG 12 HG2 -0.09 0.02 -0.07 -0.04 1.67 1.50 1wr4A12 ARG 12 HG3 -0.19 0.01 -0.21 -0.04 1.67 1.24 1wr4A12 ARG 12 HD2 -0.07 0.00 -0.02 -0.04 3.22 3.10 1wr4A12 ARG 12 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1wr4A12 LYS 13 H -0.05 0.19 0.17 -0.55 8.42 8.17 1wr4A12 LYS 13 HA 0.03 0.31 1.08 -0.75 4.32 4.98 1wr4A12 LYS 13 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1wr4A12 LYS 13 HB3 0.05 0.12 0.04 -0.04 1.79 1.96 1wr4A12 LYS 13 HG2 0.02 -0.10 -0.21 -0.04 1.46 1.13 1wr4A12 LYS 13 HG3 -0.03 0.08 -0.38 -0.04 1.46 1.08 1wr4A12 LYS 13 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1wr4A12 LYS 13 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.55 1wr4A12 LYS 13 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.90 1wr4A12 LYS 13 HE3 -0.06 -0.05 -0.27 -0.04 2.99 2.57 1wr4A12 ASP 14 H 0.20 0.78 0.33 -0.55 8.40 9.15 1wr4A12 ASP 14 HA 0.13 0.18 0.78 -0.75 4.63 4.97 1wr4A12 ASP 14 HB2 -0.08 0.00 -0.02 -0.04 2.71 2.57 1wr4A12 ASP 14 HB3 0.41 -0.02 0.01 -0.04 2.70 3.06 1wr4A12 ALA 15 H 0.12 0.14 -0.02 -0.55 8.40 8.09 1wr4A12 ALA 15 HA 0.07 0.22 0.53 -0.75 4.34 4.40 1wr4A12 ALA 15 HB3 0.09 -0.02 0.04 -0.04 1.41 1.48 1wr4A12 LYS 16 H 0.05 0.20 0.10 -0.55 8.42 8.21 1wr4A12 LYS 16 HA 0.03 0.19 0.38 -0.75 4.32 4.17 1wr4A12 LYS 16 HB2 0.03 0.04 0.20 -0.04 1.87 2.10 1wr4A12 LYS 16 HB3 0.02 0.05 0.12 -0.04 1.79 1.95 1wr4A12 LYS 16 HG2 0.03 -0.08 0.10 -0.04 1.46 1.48 1wr4A12 LYS 16 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 1wr4A12 LYS 16 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1wr4A12 LYS 16 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1wr4A12 LYS 16 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1wr4A12 LYS 16 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1wr4A12 GLY 17 H 0.06 0.10 -0.82 -0.55 8.43 7.23 1wr4A12 GLY 17 HA2 0.03 0.09 0.24 -0.51 4.01 3.87 1wr4A12 GLY 17 HA3 0.04 0.18 0.55 -0.51 4.01 4.27 1wr4A12 ARG 18 H 0.10 -0.15 -0.15 -0.55 8.46 7.71 1wr4A12 ARG 18 HA 0.17 0.19 0.71 -0.75 4.34 4.66 1wr4A12 ARG 18 HB2 0.17 -0.11 0.06 -0.04 1.90 1.98 1wr4A12 ARG 18 HB3 0.42 -0.03 0.05 -0.04 1.80 2.20 1wr4A12 ARG 18 HG2 0.32 0.06 -0.04 -0.04 1.67 1.97 1wr4A12 ARG 18 HG3 0.14 0.06 0.00 -0.04 1.67 1.83 1wr4A12 ARG 18 HD2 0.07 -0.07 -0.04 -0.04 3.22 3.14 1wr4A12 ARG 18 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.13 1wr4A12 THR 19 H 0.11 0.26 0.21 -0.55 8.28 8.31 1wr4A12 THR 19 HA -0.09 0.28 0.82 -0.75 4.39 4.64 1wr4A12 THR 19 HB -0.16 -0.02 0.01 -0.04 4.32 4.11 1wr4A12 THR 19 HG23 -0.17 0.07 -0.13 -0.04 1.22 0.95 1wr4A12 TYR 20 H -0.49 0.76 0.36 -0.55 8.29 8.38 1wr4A12 TYR 20 HA -0.80 0.17 0.82 -0.75 4.56 4.00 1wr4A12 TYR 20 HB2 -1.60 0.05 -0.12 -0.04 3.06 1.35 1wr4A12 TYR 20 HB3 -2.60 -0.03 -0.22 -0.04 2.98 0.09 1wr4A12 TYR 20 HD2 -0.52 0.02 -0.29 -0.04 7.15 6.32 1wr4A12 TYR 20 HE2 -0.18 0.01 -0.34 -0.04 6.85 6.30 1wr4A12 TYR 21 H -0.23 0.79 0.34 -0.55 8.29 8.64 1wr4A12 TYR 21 HA -0.12 0.22 0.83 -0.75 4.56 4.74 1wr4A12 TYR 21 HB2 0.11 0.01 0.14 -0.04 3.06 3.28 1wr4A12 TYR 21 HB3 0.22 -0.08 -0.10 -0.04 2.98 2.99 1wr4A12 TYR 21 HD2 -0.04 0.03 -0.27 -0.04 7.15 6.82 1wr4A12 TYR 21 HE2 -0.03 0.04 -0.29 -0.04 6.85 6.52 1wr4A12 VAL 22 H -0.10 0.86 0.38 -0.55 8.24 8.83 1wr4A12 VAL 22 HA -0.01 0.30 1.19 -0.75 4.13 4.85 1wr4A12 VAL 22 HB 0.05 -0.03 -0.02 -0.04 2.12 2.07 1wr4A12 VAL 22 HG13 -0.32 -0.01 0.18 -0.04 0.97 0.78 1wr4A12 VAL 22 HG23 -0.31 -0.01 -0.26 -0.04 0.95 0.34 1wr4A12 ASN 23 H -0.39 0.78 0.35 -0.55 8.53 8.72 1wr4A12 ASN 23 HA -0.56 0.36 0.95 -0.75 4.76 4.76 1wr4A12 ASN 23 HB2 -3.05 0.06 0.05 -0.04 2.88 -0.10 1wr4A12 ASN 23 HB3 -1.00 -0.08 0.19 -0.04 2.79 1.86 1wr4A12 ASN 23 HD21 -2.52 0.06 -0.11 -0.04 7.03 4.42 1wr4A12 ASN 23 HD22 -0.56 0.03 -0.09 -0.04 7.74 7.08 1wr4A12 HIS 24 H -0.16 0.82 0.42 -0.55 8.41 8.94 1wr4A12 HIS 24 HA -0.11 0.12 0.29 -0.75 4.63 4.17 1wr4A12 HIS 24 HB2 -0.10 0.03 0.17 -0.04 3.26 3.33 1wr4A12 HIS 24 HB3 -0.07 0.00 0.07 -0.04 3.20 3.15 1wr4A12 HIS 24 HD2 -0.06 0.03 0.00 -0.04 6.97 6.91 1wr4A12 HIS 24 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 1wr4A12 ASN 25 H -0.17 0.03 -0.05 -0.55 8.53 7.79 1wr4A12 ASN 25 HA -0.04 0.26 0.84 -0.75 4.76 5.07 1wr4A12 ASN 25 HB2 -0.06 0.05 0.02 -0.04 2.88 2.85 1wr4A12 ASN 25 HB3 -0.05 0.04 0.06 -0.04 2.79 2.80 1wr4A12 ASN 25 HD21 -0.07 0.03 0.11 -0.04 7.03 7.06 1wr4A12 ASN 25 HD22 -0.12 0.04 0.10 -0.04 7.74 7.72 1wr4A12 ASN 26 H -0.24 -0.03 -0.08 -0.55 8.53 7.64 1wr4A12 ASN 26 HA -0.09 0.23 0.68 -0.75 4.76 4.82 1wr4A12 ASN 26 HB2 -0.18 -0.05 0.03 -0.04 2.88 2.64 1wr4A12 ASN 26 HB3 -0.22 -0.02 -0.05 -0.04 2.79 2.45 1wr4A12 ASN 26 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 1wr4A12 ASN 26 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 1wr4A12 ARG 27 H -0.17 -0.01 -0.49 -0.55 8.46 7.23 1wr4A12 ARG 27 HA -0.13 0.11 0.25 -0.75 4.34 3.82 1wr4A12 ARG 27 HB2 -0.05 0.08 -0.46 -0.04 1.90 1.43 1wr4A12 ARG 27 HB3 -0.04 -0.04 0.19 -0.04 1.80 1.86 1wr4A12 ARG 27 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.55 1wr4A12 ARG 27 HG3 -0.04 0.09 -0.14 -0.04 1.67 1.54 1wr4A12 ARG 27 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1wr4A12 ARG 27 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1wr4A12 THR 28 H -0.27 0.19 -0.02 -0.55 8.28 7.64 1wr4A12 THR 28 HA -0.03 0.22 0.97 -0.75 4.39 4.80 1wr4A12 THR 28 HB -0.01 -0.05 -0.06 -0.04 4.32 4.16 1wr4A12 THR 28 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 1wr4A12 THR 29 H 0.05 0.23 0.10 -0.55 8.28 8.11 1wr4A12 THR 29 HA 0.09 0.20 0.97 -0.75 4.39 4.89 1wr4A12 THR 29 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 1wr4A12 THR 29 HG23 0.07 0.00 -0.10 -0.04 1.22 1.15 1wr4A12 THR 30 H 0.27 0.82 0.30 -0.55 8.28 9.13 1wr4A12 THR 30 HA 0.26 0.17 1.00 -0.75 4.39 5.07 1wr4A12 THR 30 HB 0.36 -0.01 -0.07 -0.04 4.32 4.56 1wr4A12 THR 30 HG23 0.30 0.09 0.06 -0.04 1.22 1.63 1wr4A12 TRP 31 H 0.50 0.20 0.18 -0.55 7.97 8.31 1wr4A12 TRP 31 HA 0.08 0.16 0.95 -0.75 4.62 5.05 1wr4A12 TRP 31 HB2 0.05 -0.01 0.07 -0.04 3.23 3.30 1wr4A12 TRP 31 HB3 0.04 0.07 0.19 -0.04 3.23 3.49 1wr4A12 TRP 31 HD1 0.04 -0.01 -0.01 -0.04 7.22 7.20 1wr4A12 TRP 31 HE1 -0.09 0.03 -0.10 -0.04 10.20 10.01 1wr4A12 TRP 31 HE3 0.01 0.11 -0.02 -0.04 7.59 7.65 1wr4A12 TRP 31 HZ2 -0.24 0.01 -0.08 -0.04 7.44 7.09 1wr4A12 TRP 31 HZ3 0.02 -0.11 -0.28 -0.04 7.13 6.73 1wr4A12 TRP 31 HH2 -0.08 -0.04 -0.10 -0.04 7.19 6.93 1wr4A12 THR 32 H 0.28 -0.05 -0.16 -0.55 8.28 7.80 1wr4A12 THR 32 HA 0.16 0.16 0.68 -0.75 4.39 4.63 1wr4A12 THR 32 HB 0.14 -0.09 0.08 -0.04 4.32 4.41 1wr4A12 THR 32 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 1wr4A12 ARG 33 H 0.02 0.13 0.10 -0.55 8.46 8.16 1wr4A12 ARG 33 HA -0.41 0.17 0.44 -0.75 4.34 3.78 1wr4A12 ARG 33 HB2 -0.07 -0.03 0.12 -0.04 1.90 1.87 1wr4A12 ARG 33 HB3 -0.18 0.02 -0.19 -0.04 1.80 1.41 1wr4A12 ARG 33 HG2 0.05 -0.00 -0.01 -0.04 1.67 1.67 1wr4A12 ARG 33 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.59 1wr4A12 ARG 33 HD2 -0.44 0.02 -0.07 -0.04 3.22 2.68 1wr4A12 ARG 33 HD3 0.04 0.03 -0.09 -0.04 3.22 3.16 1wr4A12 PRO 34 HA -0.49 0.10 0.40 -0.51 4.44 3.94 1wr4A12 PRO 34 HB2 -1.02 -0.04 0.27 -0.04 2.28 1.45 1wr4A12 PRO 34 HB3 -1.76 0.02 0.10 -0.04 2.02 0.35 1wr4A12 PRO 34 HG2 -1.33 0.01 0.06 -0.04 2.03 0.73 1wr4A12 PRO 34 HG3 -1.72 0.09 0.05 -0.04 2.03 0.41 1wr4A12 PRO 34 HD2 -0.81 0.08 0.06 -0.04 3.68 2.96 1wr4A12 PRO 34 HD3 -0.95 0.32 0.27 -0.04 3.65 3.25 1wr4A12 ILE 35 H -0.21 0.65 0.01 -0.55 8.25 8.15 1wr4A12 ILE 35 HA -0.11 0.04 0.35 -0.75 4.18 3.71 1wr4A12 ILE 35 HB -0.13 0.17 0.24 -0.04 1.89 2.13 1wr4A12 ILE 35 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.39 1wr4A12 ILE 35 HG13 -0.10 -0.06 -0.17 -0.04 1.21 0.85 1wr4A12 ILE 35 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1wr4A12 ILE 35 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.73 1wr4A12 MET 36 H -0.22 0.70 -0.19 -0.55 8.47 8.21 1wr4A12 MET 36 HA -0.12 0.15 0.44 -0.75 4.52 4.24 1wr4A12 MET 36 HB2 -0.08 -0.02 -0.33 -0.04 2.15 1.68 1wr4A12 MET 36 HB3 -0.09 0.02 0.00 -0.04 2.03 1.92 1wr4A12 MET 36 HG2 -0.06 -0.01 0.02 -0.04 2.63 2.54 1wr4A12 MET 36 HG3 -0.07 0.03 0.06 -0.04 2.56 2.54 1wr4A12 MET 36 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.97