============================================================================= 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 -4.046 -9.862 -3.007 -99.200 -91.000 TRP6 9 1.020 -2.142 -8.485 -2.794 -99.200 -91.000 TYR 20 0.840 -3.615 0.789 0.976 -99.200 -91.000 TYR 21 0.840 -4.508 -2.346 -6.248 -99.200 -91.000 HIS 24 0.900 -8.289 -8.106 4.080 -99.200 -91.000 TRP 31 1.040 2.240 2.138 -1.717 -99.200 -91.000 TRP6 31 1.020 0.796 3.293 -0.263 -99.200 -91.000 HIS 32 0.900 3.991 -3.897 -6.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr3A19 GLY 1 HA2 -0.02 -0.05 0.14 -0.51 4.01 3.57 1wr3A19 GLY 1 HA3 -0.02 -0.05 0.20 -0.51 4.01 3.63 1wr3A19 SER 2 H -0.03 0.13 0.05 -0.55 8.46 8.06 1wr3A19 SER 2 HA -0.06 0.15 0.93 -0.75 4.49 4.75 1wr3A19 SER 2 HB2 -0.05 -0.00 0.02 -0.04 3.95 3.87 1wr3A19 SER 2 HB3 -0.06 0.02 0.04 -0.04 3.93 3.89 1wr3A19 PRO 3 HA -0.06 0.07 0.52 -0.51 4.44 4.46 1wr3A19 PRO 3 HB2 -0.10 -0.02 -0.16 -0.04 2.28 1.95 1wr3A19 PRO 3 HB3 -0.06 -0.03 -0.01 -0.04 2.02 1.87 1wr3A19 PRO 3 HG2 -0.17 0.27 0.00 -0.04 2.03 2.10 1wr3A19 PRO 3 HG3 -0.10 -0.02 -0.11 -0.04 2.03 1.77 1wr3A19 PRO 3 HD2 -0.10 0.04 0.28 -0.04 3.68 3.86 1wr3A19 PRO 3 HD3 -0.07 0.22 0.08 -0.04 3.65 3.84 1wr3A19 PRO 4 HA -0.07 0.09 0.43 -0.51 4.44 4.37 1wr3A19 PRO 4 HB2 -0.04 -0.03 0.15 -0.04 2.28 2.31 1wr3A19 PRO 4 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 1wr3A19 PRO 4 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 1wr3A19 PRO 4 HG3 -0.03 0.06 0.08 -0.04 2.03 2.09 1wr3A19 PRO 4 HD2 -0.05 0.06 0.11 -0.04 3.68 3.76 1wr3A19 PRO 4 HD3 -0.04 0.15 0.22 -0.04 3.65 3.94 1wr3A19 LEU 5 H -0.06 0.14 -0.04 -0.55 8.37 7.87 1wr3A19 LEU 5 HA -0.23 0.15 0.35 -0.75 4.35 3.88 1wr3A19 LEU 5 HB2 -0.04 0.04 -0.42 -0.04 1.64 1.18 1wr3A19 LEU 5 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 1wr3A19 LEU 5 HG 0.08 0.06 -0.05 -0.04 1.64 1.68 1wr3A19 LEU 5 HD13 -0.25 0.04 0.09 -0.04 0.93 0.77 1wr3A19 LEU 5 HD23 0.13 -0.04 -0.15 -0.04 0.89 0.80 1wr3A19 PRO 6 HA 0.07 0.12 0.59 -0.51 4.44 4.72 1wr3A19 PRO 6 HB2 0.56 -0.11 -0.06 -0.04 2.28 2.63 1wr3A19 PRO 6 HB3 0.17 0.04 0.10 -0.04 2.02 2.29 1wr3A19 PRO 6 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 1wr3A19 PRO 6 HG3 -0.02 0.07 0.00 -0.04 2.03 2.04 1wr3A19 PRO 6 HD2 -0.69 0.08 0.12 -0.04 3.68 3.16 1wr3A19 PRO 6 HD3 -0.30 0.23 -0.01 -0.04 3.65 3.54 1wr3A19 PRO 7 HA 0.06 0.16 0.21 -0.51 4.44 4.36 1wr3A19 PRO 7 HB2 0.03 0.04 0.03 -0.04 2.28 2.33 1wr3A19 PRO 7 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1wr3A19 PRO 7 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 1wr3A19 PRO 7 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1wr3A19 PRO 7 HD2 0.12 0.06 0.18 -0.04 3.68 4.00 1wr3A19 PRO 7 HD3 0.07 0.18 0.25 -0.04 3.65 4.10 1wr3A19 GLY 8 H 0.15 0.07 -0.38 -0.55 8.43 7.72 1wr3A19 GLY 8 HA2 -0.09 0.24 0.66 -0.51 4.01 4.32 1wr3A19 GLY 8 HA3 -0.08 -0.10 0.35 -0.51 4.01 3.67 1wr3A19 TRP 9 H 0.14 0.38 -0.56 -0.55 7.97 7.39 1wr3A19 TRP 9 HA -0.04 0.22 0.89 -0.75 4.62 4.94 1wr3A19 TRP 9 HB2 -0.01 0.20 -0.02 -0.04 3.23 3.35 1wr3A19 TRP 9 HB3 0.03 -0.03 -0.10 -0.04 3.23 3.09 1wr3A19 TRP 9 HD1 -0.01 -0.10 -0.32 -0.04 7.22 6.75 1wr3A19 TRP 9 HE1 0.00 -0.03 -0.04 -0.04 10.20 10.08 1wr3A19 TRP 9 HE3 0.08 -0.06 -0.39 -0.04 7.59 7.18 1wr3A19 TRP 9 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.42 1wr3A19 TRP 9 HZ3 0.01 0.24 0.10 -0.04 7.13 7.43 1wr3A19 TRP 9 HH2 -0.00 -0.04 0.03 -0.04 7.19 7.13 1wr3A19 GLU 10 H 0.17 0.35 0.11 -0.55 8.60 8.69 1wr3A19 GLU 10 HA -0.02 0.16 0.82 -0.75 4.29 4.50 1wr3A19 GLU 10 HB2 -0.08 0.09 -0.06 -0.04 2.09 2.00 1wr3A19 GLU 10 HB3 -0.05 -0.06 -0.07 -0.04 1.99 1.77 1wr3A19 GLU 10 HG2 -0.05 -0.00 0.00 -0.04 2.34 2.25 1wr3A19 GLU 10 HG3 -0.16 0.11 0.01 -0.04 2.34 2.26 1wr3A19 GLU 11 H -0.05 0.19 0.09 -0.55 8.60 8.29 1wr3A19 GLU 11 HA -0.53 0.24 0.91 -0.75 4.29 4.15 1wr3A19 GLU 11 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 1wr3A19 GLU 11 HB3 -0.09 -0.02 0.17 -0.04 1.99 2.01 1wr3A19 GLU 11 HG2 -0.26 -0.04 -0.26 -0.04 2.34 1.74 1wr3A19 GLU 11 HG3 -0.77 0.05 -0.10 -0.04 2.34 1.48 1wr3A19 LYS 12 H -0.69 0.89 0.38 -0.55 8.42 8.45 1wr3A19 LYS 12 HA -0.25 0.14 0.94 -0.75 4.32 4.40 1wr3A19 LYS 12 HB2 -1.03 0.01 -0.05 -0.04 1.87 0.75 1wr3A19 LYS 12 HB3 -0.40 0.01 -0.17 -0.04 1.79 1.19 1wr3A19 LYS 12 HG2 -0.10 0.00 -0.07 -0.04 1.46 1.25 1wr3A19 LYS 12 HG3 -0.18 0.12 -0.36 -0.04 1.46 1.00 1wr3A19 LYS 12 HD2 -0.05 -0.00 -0.17 -0.04 1.69 1.43 1wr3A19 LYS 12 HD3 -0.20 0.00 -0.18 -0.04 1.68 1.27 1wr3A19 LYS 12 HE2 0.13 -0.02 -0.09 -0.04 2.99 2.97 1wr3A19 LYS 12 HE3 0.03 0.01 -0.08 -0.04 2.99 2.91 1wr3A19 VAL 13 H -0.10 0.19 0.11 -0.55 8.24 7.89 1wr3A19 VAL 13 HA 0.08 0.19 0.82 -0.75 4.13 4.47 1wr3A19 VAL 13 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 1wr3A19 VAL 13 HG13 0.06 0.02 -0.17 -0.04 0.97 0.85 1wr3A19 VAL 13 HG23 0.02 0.01 -0.18 -0.04 0.95 0.75 1wr3A19 ASP 14 H 0.44 0.53 0.12 -0.55 8.40 8.93 1wr3A19 ASP 14 HA 0.29 0.18 0.60 -0.75 4.63 4.94 1wr3A19 ASP 14 HB2 0.66 0.16 0.11 -0.04 2.71 3.60 1wr3A19 ASP 14 HB3 0.38 -0.12 0.02 -0.04 2.70 2.94 1wr3A19 ASN 15 H 0.13 0.17 0.13 -0.55 8.53 8.41 1wr3A19 ASN 15 HA 0.06 0.11 0.20 -0.75 4.76 4.38 1wr3A19 ASN 15 HB2 0.06 0.01 0.16 -0.04 2.88 3.06 1wr3A19 ASN 15 HB3 0.04 0.00 0.05 -0.04 2.79 2.85 1wr3A19 ASN 15 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1wr3A19 ASN 15 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 1wr3A19 LEU 16 H 0.06 -0.00 -0.42 -0.55 8.37 7.46 1wr3A19 LEU 16 HA 0.01 0.25 0.73 -0.75 4.35 4.58 1wr3A19 LEU 16 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 1wr3A19 LEU 16 HB3 -0.04 0.04 0.16 -0.04 1.64 1.76 1wr3A19 LEU 16 HG -0.00 0.07 -0.07 -0.04 1.64 1.60 1wr3A19 LEU 16 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1wr3A19 LEU 16 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 1wr3A19 GLY 17 H 0.07 0.61 -0.33 -0.55 8.43 8.23 1wr3A19 GLY 17 HA2 0.06 0.04 0.20 -0.51 4.01 3.79 1wr3A19 GLY 17 HA3 0.03 0.08 0.22 -0.51 4.01 3.83 1wr3A19 ARG 18 H 0.11 -0.01 -0.37 -0.55 8.46 7.64 1wr3A19 ARG 18 HA 0.09 0.20 0.84 -0.75 4.34 4.72 1wr3A19 ARG 18 HB2 0.13 -0.05 0.05 -0.04 1.90 1.98 1wr3A19 ARG 18 HB3 -0.24 0.09 0.02 -0.04 1.80 1.63 1wr3A19 ARG 18 HG2 -0.49 0.05 -0.05 -0.04 1.67 1.14 1wr3A19 ARG 18 HG3 -0.11 0.15 -0.28 -0.04 1.67 1.38 1wr3A19 ARG 18 HD2 0.01 -0.25 -0.19 -0.04 3.22 2.76 1wr3A19 ARG 18 HD3 0.14 -0.02 -0.00 -0.04 3.22 3.30 1wr3A19 THR 19 H 0.16 0.26 0.13 -0.55 8.28 8.28 1wr3A19 THR 19 HA 0.03 0.10 0.52 -0.75 4.39 4.28 1wr3A19 THR 19 HB 0.10 0.01 0.13 -0.04 4.32 4.52 1wr3A19 THR 19 HG23 -0.14 -0.00 -0.14 -0.04 1.22 0.89 1wr3A19 TYR 20 H -0.02 0.67 0.53 -0.55 8.29 8.92 1wr3A19 TYR 20 HA 0.10 0.13 1.09 -0.75 4.56 5.13 1wr3A19 TYR 20 HB2 -0.65 0.07 -0.23 -0.04 3.06 2.21 1wr3A19 TYR 20 HB3 -0.46 -0.06 -0.15 -0.04 2.98 2.27 1wr3A19 TYR 20 HD2 -0.07 0.05 -0.13 -0.04 7.15 6.95 1wr3A19 TYR 20 HE2 -0.06 -0.04 -0.21 -0.04 6.85 6.50 1wr3A19 TYR 21 H 0.23 0.79 0.33 -0.55 8.29 9.10 1wr3A19 TYR 21 HA 0.02 0.41 1.18 -0.75 4.56 5.41 1wr3A19 TYR 21 HB2 0.12 -0.12 0.20 -0.04 3.06 3.23 1wr3A19 TYR 21 HB3 0.27 0.01 0.01 -0.04 2.98 3.22 1wr3A19 TYR 21 HD2 0.02 -0.06 -0.10 -0.04 7.15 6.97 1wr3A19 TYR 21 HE2 0.01 0.07 -0.13 -0.04 6.85 6.76 1wr3A19 VAL 22 H 0.06 0.69 0.31 -0.55 8.24 8.75 1wr3A19 VAL 22 HA 0.03 0.25 0.90 -0.75 4.13 4.55 1wr3A19 VAL 22 HB 0.28 -0.04 -0.02 -0.04 2.12 2.30 1wr3A19 VAL 22 HG13 0.05 -0.02 0.06 -0.04 0.97 1.02 1wr3A19 VAL 22 HG23 0.01 0.04 -0.28 -0.04 0.95 0.68 1wr3A19 ASN 23 H -0.51 0.73 0.31 -0.55 8.53 8.52 1wr3A19 ASN 23 HA -1.25 0.34 0.91 -0.75 4.76 4.01 1wr3A19 ASN 23 HB2 -2.39 0.13 0.22 -0.04 2.88 0.80 1wr3A19 ASN 23 HB3 -0.66 -0.32 0.27 -0.04 2.79 2.04 1wr3A19 ASN 23 HD21 -1.96 0.13 0.05 -0.04 7.03 5.20 1wr3A19 ASN 23 HD22 -0.33 -0.03 0.08 -0.04 7.74 7.42 1wr3A19 HIS 24 H -0.32 0.87 0.39 -0.55 8.41 8.80 1wr3A19 HIS 24 HA -0.17 0.19 0.63 -0.75 4.63 4.53 1wr3A19 HIS 24 HB2 -0.14 -0.02 0.08 -0.04 3.26 3.14 1wr3A19 HIS 24 HB3 -0.10 -0.01 0.07 -0.04 3.20 3.13 1wr3A19 HIS 24 HD2 -0.13 0.07 -0.50 -0.04 6.97 6.37 1wr3A19 HIS 24 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.60 1wr3A19 ASN 25 H -0.22 -0.04 -0.06 -0.55 8.53 7.66 1wr3A19 ASN 25 HA -0.06 0.26 0.74 -0.75 4.76 4.94 1wr3A19 ASN 25 HB2 -0.11 -0.04 0.17 -0.04 2.88 2.86 1wr3A19 ASN 25 HB3 -0.07 0.01 0.10 -0.04 2.79 2.78 1wr3A19 ASN 25 HD21 -0.03 -0.07 -0.01 -0.04 7.03 6.88 1wr3A19 ASN 25 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1wr3A19 ASN 26 H -0.15 0.04 0.11 -0.55 8.53 7.99 1wr3A19 ASN 26 HA -0.06 0.21 0.60 -0.75 4.76 4.76 1wr3A19 ASN 26 HB2 -0.04 0.03 0.09 -0.04 2.88 2.91 1wr3A19 ASN 26 HB3 -0.09 -0.10 0.07 -0.04 2.79 2.63 1wr3A19 ASN 26 HD21 -0.01 0.00 0.03 -0.04 7.03 7.00 1wr3A19 ASN 26 HD22 -0.01 0.01 0.01 -0.04 7.74 7.72 1wr3A19 ARG 27 H -0.20 -0.18 -0.39 -0.55 8.46 7.14 1wr3A19 ARG 27 HA -0.18 0.73 0.23 -0.75 4.34 4.37 1wr3A19 ARG 27 HB2 -0.09 0.17 0.09 -0.04 1.90 2.03 1wr3A19 ARG 27 HB3 -0.11 -0.04 0.10 -0.04 1.80 1.71 1wr3A19 ARG 27 HG2 -0.12 -0.06 -0.75 -0.04 1.67 0.71 1wr3A19 ARG 27 HG3 -0.09 -0.00 -0.24 -0.04 1.67 1.29 1wr3A19 ARG 27 HD2 -0.17 0.10 -0.03 -0.04 3.22 3.09 1wr3A19 ARG 27 HD3 -0.16 0.06 -0.10 -0.04 3.22 2.98 1wr3A19 SER 28 H -0.23 -0.10 -0.13 -0.55 8.46 7.45 1wr3A19 SER 28 HA -0.07 0.11 0.56 -0.75 4.49 4.34 1wr3A19 SER 28 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 1wr3A19 SER 28 HB3 0.04 0.06 0.06 -0.04 3.93 4.05 1wr3A19 THR 29 H -0.11 0.20 0.15 -0.55 8.28 7.98 1wr3A19 THR 29 HA -0.07 0.18 0.85 -0.75 4.39 4.60 1wr3A19 THR 29 HB -0.48 -0.04 0.18 -0.04 4.32 3.95 1wr3A19 THR 29 HG23 -0.20 -0.00 -0.07 -0.04 1.22 0.91 1wr3A19 GLN 30 H -0.00 0.48 0.05 -0.55 8.47 8.46 1wr3A19 GLN 30 HA -0.33 0.21 0.80 -0.75 4.36 4.29 1wr3A19 GLN 30 HB2 -0.93 -0.11 0.03 -0.04 2.15 1.09 1wr3A19 GLN 30 HB3 -0.14 0.05 -0.02 -0.04 2.02 1.87 1wr3A19 GLN 30 HG2 0.09 0.03 -0.06 -0.04 2.40 2.42 1wr3A19 GLN 30 HG3 0.18 0.17 0.08 -0.04 2.39 2.77 1wr3A19 GLN 30 HE21 0.10 0.02 -0.17 -0.04 6.97 6.89 1wr3A19 GLN 30 HE22 -0.20 -0.05 -1.15 -0.04 7.69 6.24 1wr3A19 TRP 31 H 0.16 0.21 0.11 -0.55 7.97 7.90 1wr3A19 TRP 31 HA 0.22 0.22 1.03 -0.75 4.62 5.34 1wr3A19 TRP 31 HB2 0.11 0.02 0.13 -0.04 3.23 3.46 1wr3A19 TRP 31 HB3 0.14 0.08 -0.07 -0.04 3.23 3.34 1wr3A19 TRP 31 HD1 0.08 -0.01 0.05 -0.04 7.22 7.30 1wr3A19 TRP 31 HE1 0.01 0.02 0.02 -0.04 10.20 10.21 1wr3A19 TRP 31 HE3 0.18 0.06 -0.35 -0.04 7.59 7.45 1wr3A19 TRP 31 HZ2 -0.09 0.01 -0.01 -0.04 7.44 7.31 1wr3A19 TRP 31 HZ3 0.07 -0.06 0.03 -0.04 7.13 7.13 1wr3A19 TRP 31 HH2 -0.16 -0.05 -0.01 -0.04 7.19 6.93 1wr3A19 HIS 32 H -0.22 -0.00 -0.24 -0.55 8.41 7.40 1wr3A19 HIS 32 HA 0.14 0.27 0.96 -0.75 4.63 5.25 1wr3A19 HIS 32 HB2 0.05 0.07 0.16 -0.04 3.26 3.50 1wr3A19 HIS 32 HB3 0.12 -0.00 0.00 -0.04 3.20 3.28 1wr3A19 HIS 32 HD2 0.16 -0.02 -0.03 -0.04 6.97 7.03 1wr3A19 HIS 32 HE1 0.07 0.00 -0.07 -0.04 7.75 7.71 1wr3A19 ARG 33 H -0.01 -0.10 -0.11 -0.55 8.46 7.69 1wr3A19 ARG 33 HA -0.78 0.03 0.32 -0.75 4.34 3.16 1wr3A19 ARG 33 HB2 -0.46 -0.05 -0.36 -0.04 1.90 0.99 1wr3A19 ARG 33 HB3 -0.30 0.13 0.09 -0.04 1.80 1.68 1wr3A19 ARG 33 HG2 -0.72 0.12 -0.05 -0.04 1.67 0.97 1wr3A19 ARG 33 HG3 -1.98 -0.07 -0.04 -0.04 1.67 -0.46 1wr3A19 ARG 33 HD2 -0.27 -0.04 -0.08 -0.04 3.22 2.78 1wr3A19 ARG 33 HD3 -0.29 0.09 -0.08 -0.04 3.22 2.90 1wr3A19 PRO 34 HA -0.34 0.01 0.46 -0.51 4.44 4.07 1wr3A19 PRO 34 HB2 -0.92 0.05 0.11 -0.04 2.28 1.48 1wr3A19 PRO 34 HB3 -2.04 -0.06 0.10 -0.04 2.02 -0.02 1wr3A19 PRO 34 HG2 -0.91 0.14 0.11 -0.04 2.03 1.33 1wr3A19 PRO 34 HG3 -2.36 -0.03 0.05 -0.04 2.03 -0.35 1wr3A19 PRO 34 HD2 -0.84 0.14 0.15 -0.04 3.68 3.09 1wr3A19 PRO 34 HD3 -0.73 0.06 0.13 -0.04 3.65 3.07 1wr3A19 SER 35 H -0.10 0.22 0.28 -0.55 8.46 8.32 1wr3A19 SER 35 HA -0.15 0.21 0.79 -0.75 4.49 4.59 1wr3A19 SER 35 HB2 -0.06 0.09 0.07 -0.04 3.95 4.01 1wr3A19 SER 35 HB3 -0.08 0.01 0.10 -0.04 3.93 3.91 1wr3A19 LEU 36 H -0.06 0.21 0.12 -0.55 8.37 8.09 1wr3A19 LEU 36 HA -0.04 0.13 0.51 -0.75 4.35 4.21 1wr3A19 LEU 36 HB2 -0.04 0.31 0.22 -0.04 1.64 2.08 1wr3A19 LEU 36 HB3 -0.03 -0.02 0.13 -0.04 1.64 1.68 1wr3A19 LEU 36 HG -0.02 -0.06 0.06 -0.04 1.64 1.58 1wr3A19 LEU 36 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1wr3A19 LEU 36 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.86