============================================================================= 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 -3.720 -9.760 -3.655 -99.200 -91.000 TRP6 9 1.020 -1.806 -8.529 -3.055 -99.200 -91.000 TYR 20 0.840 -3.217 0.899 0.888 -99.200 -91.000 TYR 21 0.840 -4.992 -2.839 -6.148 -99.200 -91.000 HIS 24 0.900 -8.205 -8.062 4.192 -99.200 -91.000 TRP 31 1.040 2.494 2.324 -1.886 -99.200 -91.000 TRP6 31 1.020 1.400 3.381 -0.088 -99.200 -91.000 HIS 32 0.900 4.202 -3.741 -6.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr3A16 GLY 1 HA2 0.01 -0.15 0.20 -0.51 4.01 3.56 1wr3A16 GLY 1 HA3 0.00 0.02 0.08 -0.51 4.01 3.61 1wr3A16 SER 2 H 0.00 0.03 0.06 -0.55 8.46 8.01 1wr3A16 SER 2 HA -0.00 0.11 0.57 -0.75 4.49 4.41 1wr3A16 SER 2 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1wr3A16 SER 2 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 1wr3A16 PRO 3 HA -0.01 0.09 0.45 -0.51 4.44 4.47 1wr3A16 PRO 3 HB2 -0.00 0.08 0.03 -0.04 2.28 2.35 1wr3A16 PRO 3 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 1wr3A16 PRO 3 HG2 0.01 0.16 0.03 -0.04 2.03 2.20 1wr3A16 PRO 3 HG3 0.01 -0.03 0.07 -0.04 2.03 2.05 1wr3A16 PRO 3 HD2 0.01 -0.01 0.11 -0.04 3.68 3.74 1wr3A16 PRO 3 HD3 0.01 0.05 0.18 -0.04 3.65 3.84 1wr3A16 PRO 4 HA -0.05 0.11 0.37 -0.51 4.44 4.36 1wr3A16 PRO 4 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.12 1wr3A16 PRO 4 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 1wr3A16 PRO 4 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 1wr3A16 PRO 4 HG3 -0.03 0.08 0.08 -0.04 2.03 2.13 1wr3A16 PRO 4 HD2 -0.03 0.02 0.20 -0.04 3.68 3.84 1wr3A16 PRO 4 HD3 -0.02 0.22 0.27 -0.04 3.65 4.08 1wr3A16 LEU 5 H -0.06 0.02 -0.31 -0.55 8.37 7.48 1wr3A16 LEU 5 HA -0.23 0.20 0.77 -0.75 4.35 4.33 1wr3A16 LEU 5 HB2 -0.13 -0.06 0.03 -0.04 1.64 1.44 1wr3A16 LEU 5 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 1wr3A16 LEU 5 HG -0.11 0.09 -0.07 -0.04 1.64 1.51 1wr3A16 LEU 5 HD13 -0.82 -0.01 -0.02 -0.04 0.93 0.03 1wr3A16 LEU 5 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.90 1wr3A16 PRO 6 HA 0.07 0.13 0.29 -0.51 4.44 4.43 1wr3A16 PRO 6 HB2 0.54 -0.07 -0.06 -0.04 2.28 2.65 1wr3A16 PRO 6 HB3 0.16 0.03 0.07 -0.04 2.02 2.24 1wr3A16 PRO 6 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.92 1wr3A16 PRO 6 HG3 -0.03 0.10 0.02 -0.04 2.03 2.08 1wr3A16 PRO 6 HD2 -0.53 -0.02 0.15 -0.04 3.68 3.24 1wr3A16 PRO 6 HD3 -0.24 0.42 0.30 -0.04 3.65 4.08 1wr3A16 PRO 7 HA 0.06 0.05 0.46 -0.51 4.44 4.51 1wr3A16 PRO 7 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 1wr3A16 PRO 7 HB3 0.03 0.02 0.11 -0.04 2.02 2.13 1wr3A16 PRO 7 HG2 0.04 0.03 0.11 -0.04 2.03 2.16 1wr3A16 PRO 7 HG3 0.04 0.07 0.12 -0.04 2.03 2.21 1wr3A16 PRO 7 HD2 0.08 0.07 0.20 -0.04 3.68 4.00 1wr3A16 PRO 7 HD3 0.06 0.21 0.21 -0.04 3.65 4.10 1wr3A16 GLY 8 H -0.00 0.22 0.15 -0.55 8.43 8.25 1wr3A16 GLY 8 HA2 -0.13 0.02 0.37 -0.51 4.01 3.76 1wr3A16 GLY 8 HA3 -0.12 0.17 0.88 -0.51 4.01 4.42 1wr3A16 TRP 9 H 0.20 0.44 -0.24 -0.55 7.97 7.83 1wr3A16 TRP 9 HA 0.01 0.08 0.53 -0.75 4.62 4.49 1wr3A16 TRP 9 HB2 -0.02 0.27 0.06 -0.04 3.23 3.50 1wr3A16 TRP 9 HB3 0.04 -0.03 -0.13 -0.04 3.23 3.08 1wr3A16 TRP 9 HD1 -0.02 0.15 -0.20 -0.04 7.22 7.11 1wr3A16 TRP 9 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.14 1wr3A16 TRP 9 HE3 0.11 -0.04 -0.42 -0.04 7.59 7.19 1wr3A16 TRP 9 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 1wr3A16 TRP 9 HZ3 0.03 0.25 0.05 -0.04 7.13 7.42 1wr3A16 TRP 9 HH2 0.02 -0.03 0.01 -0.04 7.19 7.15 1wr3A16 GLU 10 H 0.10 0.60 0.28 -0.55 8.60 9.03 1wr3A16 GLU 10 HA 0.02 0.14 0.83 -0.75 4.29 4.52 1wr3A16 GLU 10 HB2 -0.21 0.11 0.12 -0.04 2.09 2.07 1wr3A16 GLU 10 HB3 -0.01 -0.04 -0.05 -0.04 1.99 1.85 1wr3A16 GLU 10 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 1wr3A16 GLU 10 HG3 -0.19 -0.01 -0.03 -0.04 2.34 2.08 1wr3A16 GLU 11 H 0.01 0.15 0.15 -0.55 8.60 8.37 1wr3A16 GLU 11 HA -0.33 0.25 0.80 -0.75 4.29 4.25 1wr3A16 GLU 11 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 1wr3A16 GLU 11 HB3 -0.07 -0.03 0.14 -0.04 1.99 1.99 1wr3A16 GLU 11 HG2 -0.19 -0.03 -0.10 -0.04 2.34 1.98 1wr3A16 GLU 11 HG3 -0.59 0.08 -0.04 -0.04 2.34 1.75 1wr3A16 LYS 12 H -0.56 0.78 0.37 -0.55 8.42 8.46 1wr3A16 LYS 12 HA -0.23 0.14 0.89 -0.75 4.32 4.37 1wr3A16 LYS 12 HB2 -0.96 0.02 -0.07 -0.04 1.87 0.82 1wr3A16 LYS 12 HB3 -0.43 0.01 -0.09 -0.04 1.79 1.24 1wr3A16 LYS 12 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.31 1wr3A16 LYS 12 HG3 -0.14 0.09 -0.42 -0.04 1.46 0.96 1wr3A16 LYS 12 HD2 0.00 -0.03 -0.18 -0.04 1.69 1.44 1wr3A16 LYS 12 HD3 -0.02 -0.01 -0.13 -0.04 1.68 1.48 1wr3A16 LYS 12 HE2 0.09 -0.00 -0.07 -0.04 2.99 2.97 1wr3A16 LYS 12 HE3 0.05 0.00 -0.06 -0.04 2.99 2.95 1wr3A16 VAL 13 H -0.11 0.18 0.12 -0.55 8.24 7.89 1wr3A16 VAL 13 HA 0.03 0.23 0.90 -0.75 4.13 4.54 1wr3A16 VAL 13 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1wr3A16 VAL 13 HG13 0.05 0.04 -0.22 -0.04 0.97 0.80 1wr3A16 VAL 13 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 1wr3A16 ASP 14 H 0.39 0.65 0.16 -0.55 8.40 9.05 1wr3A16 ASP 14 HA 0.28 0.16 0.85 -0.75 4.63 5.17 1wr3A16 ASP 14 HB2 0.68 0.04 0.06 -0.04 2.71 3.44 1wr3A16 ASP 14 HB3 0.39 0.02 0.08 -0.04 2.70 3.15 1wr3A16 ASN 15 H 0.11 0.15 0.12 -0.55 8.53 8.36 1wr3A16 ASN 15 HA 0.04 -0.01 0.35 -0.75 4.76 4.39 1wr3A16 ASN 15 HB2 0.04 0.03 0.15 -0.04 2.88 3.06 1wr3A16 ASN 15 HB3 0.02 0.03 0.11 -0.04 2.79 2.91 1wr3A16 ASN 15 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1wr3A16 ASN 15 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1wr3A16 LEU 16 H 0.01 0.13 0.21 -0.55 8.37 8.18 1wr3A16 LEU 16 HA -0.01 0.02 0.31 -0.75 4.35 3.91 1wr3A16 LEU 16 HB2 -0.05 0.40 0.38 -0.04 1.64 2.33 1wr3A16 LEU 16 HB3 -0.04 0.00 0.18 -0.04 1.64 1.73 1wr3A16 LEU 16 HG -0.02 -0.03 -0.27 -0.04 1.64 1.27 1wr3A16 LEU 16 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 1wr3A16 LEU 16 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1wr3A16 GLY 17 H 0.02 0.27 -0.05 -0.55 8.43 8.13 1wr3A16 GLY 17 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1wr3A16 GLY 17 HA3 0.00 0.12 0.46 -0.51 4.01 4.09 1wr3A16 ARG 18 H 0.05 0.35 -0.17 -0.55 8.46 8.14 1wr3A16 ARG 18 HA 0.03 0.23 0.89 -0.75 4.34 4.73 1wr3A16 ARG 18 HB2 0.19 -0.07 0.09 -0.04 1.90 2.07 1wr3A16 ARG 18 HB3 -0.32 0.06 0.02 -0.04 1.80 1.52 1wr3A16 ARG 18 HG2 -0.09 0.00 -0.27 -0.04 1.67 1.27 1wr3A16 ARG 18 HG3 -0.02 -0.16 -0.12 -0.04 1.67 1.33 1wr3A16 ARG 18 HD2 -1.10 -0.05 -0.04 -0.04 3.22 2.00 1wr3A16 ARG 18 HD3 -0.40 0.02 -0.07 -0.04 3.22 2.72 1wr3A16 THR 19 H 0.08 0.34 -0.03 -0.55 8.28 8.12 1wr3A16 THR 19 HA -0.02 0.08 0.61 -0.75 4.39 4.32 1wr3A16 THR 19 HB -0.03 0.01 0.12 -0.04 4.32 4.39 1wr3A16 THR 19 HG23 -0.15 -0.01 -0.11 -0.04 1.22 0.91 1wr3A16 TYR 20 H -0.14 0.71 0.52 -0.55 8.29 8.83 1wr3A16 TYR 20 HA 0.06 0.13 1.08 -0.75 4.56 5.08 1wr3A16 TYR 20 HB2 -0.24 0.17 -0.22 -0.04 3.06 2.72 1wr3A16 TYR 20 HB3 0.34 -0.05 -0.19 -0.04 2.98 3.04 1wr3A16 TYR 20 HD2 0.09 0.10 -0.19 -0.04 7.15 7.10 1wr3A16 TYR 20 HE2 0.01 -0.03 -0.32 -0.04 6.85 6.47 1wr3A16 TYR 21 H 0.27 0.76 0.36 -0.55 8.29 9.14 1wr3A16 TYR 21 HA 0.10 0.43 1.10 -0.75 4.56 5.43 1wr3A16 TYR 21 HB2 0.09 -0.10 0.15 -0.04 3.06 3.17 1wr3A16 TYR 21 HB3 0.38 -0.02 -0.06 -0.04 2.98 3.24 1wr3A16 TYR 21 HD2 0.05 -0.06 -0.20 -0.04 7.15 6.90 1wr3A16 TYR 21 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 1wr3A16 VAL 22 H 0.21 0.62 0.28 -0.55 8.24 8.79 1wr3A16 VAL 22 HA 0.13 0.54 1.09 -0.75 4.13 5.14 1wr3A16 VAL 22 HB 0.24 -0.01 -0.11 -0.04 2.12 2.20 1wr3A16 VAL 22 HG13 0.14 -0.01 0.07 -0.04 0.97 1.12 1wr3A16 VAL 22 HG23 0.03 -0.01 -0.39 -0.04 0.95 0.54 1wr3A16 ASN 23 H -0.48 0.53 0.25 -0.55 8.53 8.29 1wr3A16 ASN 23 HA -1.02 0.17 0.55 -0.75 4.76 3.70 1wr3A16 ASN 23 HB2 -2.92 0.13 0.13 -0.04 2.88 0.19 1wr3A16 ASN 23 HB3 -0.73 -0.23 0.24 -0.04 2.79 2.03 1wr3A16 ASN 23 HD21 -0.38 0.04 0.02 -0.04 7.03 6.67 1wr3A16 ASN 23 HD22 -0.24 0.08 0.00 -0.04 7.74 7.54 1wr3A16 HIS 24 H -0.20 0.76 0.30 -0.55 8.41 8.73 1wr3A16 HIS 24 HA -0.14 0.06 0.29 -0.75 4.63 4.08 1wr3A16 HIS 24 HB2 -0.12 0.06 0.26 -0.04 3.26 3.42 1wr3A16 HIS 24 HB3 -0.09 -0.01 0.09 -0.04 3.20 3.15 1wr3A16 HIS 24 HD2 -0.08 0.03 -0.09 -0.04 6.97 6.79 1wr3A16 HIS 24 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 1wr3A16 ASN 25 H -0.22 -0.03 -0.56 -0.55 8.53 7.18 1wr3A16 ASN 25 HA -0.07 0.14 0.46 -0.75 4.76 4.54 1wr3A16 ASN 25 HB2 -0.19 -0.05 0.08 -0.04 2.88 2.69 1wr3A16 ASN 25 HB3 -0.11 0.03 0.02 -0.04 2.79 2.69 1wr3A16 ASN 25 HD21 -0.10 -0.03 0.01 -0.04 7.03 6.87 1wr3A16 ASN 25 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.69 1wr3A16 ASN 26 H -0.17 0.04 -0.01 -0.55 8.53 7.84 1wr3A16 ASN 26 HA -0.07 0.27 0.79 -0.75 4.76 4.99 1wr3A16 ASN 26 HB2 -0.07 -0.04 -0.01 -0.04 2.88 2.71 1wr3A16 ASN 26 HB3 -0.07 -0.02 -0.02 -0.04 2.79 2.64 1wr3A16 ASN 26 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.88 1wr3A16 ASN 26 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.67 1wr3A16 ARG 27 H -0.14 0.14 -0.31 -0.55 8.46 7.60 1wr3A16 ARG 27 HA -0.12 0.15 0.20 -0.75 4.34 3.82 1wr3A16 ARG 27 HB2 -0.08 0.15 0.06 -0.04 1.90 1.99 1wr3A16 ARG 27 HB3 -0.09 -0.06 0.10 -0.04 1.80 1.72 1wr3A16 ARG 27 HG2 -0.13 0.07 -0.19 -0.04 1.67 1.38 1wr3A16 ARG 27 HG3 -0.09 0.02 -0.21 -0.04 1.67 1.35 1wr3A16 ARG 27 HD2 -0.10 -0.02 -0.05 -0.04 3.22 3.01 1wr3A16 ARG 27 HD3 -0.10 -0.04 -0.05 -0.04 3.22 2.99 1wr3A16 SER 28 H -0.22 0.10 0.01 -0.55 8.46 7.80 1wr3A16 SER 28 HA -0.06 0.15 0.64 -0.75 4.49 4.46 1wr3A16 SER 28 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.04 1wr3A16 SER 28 HB3 0.04 0.06 0.05 -0.04 3.93 4.04 1wr3A16 THR 29 H -0.11 0.25 0.12 -0.55 8.28 7.98 1wr3A16 THR 29 HA -0.04 0.20 0.75 -0.75 4.39 4.55 1wr3A16 THR 29 HB -0.62 -0.02 0.07 -0.04 4.32 3.71 1wr3A16 THR 29 HG23 -0.13 -0.00 -0.16 -0.04 1.22 0.89 1wr3A16 GLN 30 H 0.02 0.53 0.11 -0.55 8.47 8.59 1wr3A16 GLN 30 HA -0.47 0.20 0.91 -0.75 4.36 4.25 1wr3A16 GLN 30 HB2 -0.93 -0.18 0.02 -0.04 2.15 1.02 1wr3A16 GLN 30 HB3 -0.30 0.06 -0.01 -0.04 2.02 1.72 1wr3A16 GLN 30 HG2 0.10 0.01 -0.06 -0.04 2.40 2.41 1wr3A16 GLN 30 HG3 0.21 0.24 0.15 -0.04 2.39 2.95 1wr3A16 GLN 30 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.90 1wr3A16 GLN 30 HE22 0.09 -0.01 -0.22 -0.04 7.69 7.51 1wr3A16 TRP 31 H -0.09 0.22 0.11 -0.55 7.97 7.66 1wr3A16 TRP 31 HA 0.14 0.19 1.00 -0.75 4.62 5.19 1wr3A16 TRP 31 HB2 0.07 0.04 0.10 -0.04 3.23 3.39 1wr3A16 TRP 31 HB3 0.12 0.06 -0.15 -0.04 3.23 3.22 1wr3A16 TRP 31 HD1 0.02 -0.01 0.01 -0.04 7.22 7.21 1wr3A16 TRP 31 HE1 -0.02 0.01 0.01 -0.04 10.20 10.16 1wr3A16 TRP 31 HE3 0.14 0.11 -0.14 -0.04 7.59 7.65 1wr3A16 TRP 31 HZ2 -0.08 0.00 -0.01 -0.04 7.44 7.31 1wr3A16 TRP 31 HZ3 -0.13 -0.06 -0.02 -0.04 7.13 6.88 1wr3A16 TRP 31 HH2 -0.14 -0.02 -0.02 -0.04 7.19 6.96 1wr3A16 HIS 32 H -0.17 0.02 -0.18 -0.55 8.41 7.53 1wr3A16 HIS 32 HA 0.17 0.27 0.89 -0.75 4.63 5.20 1wr3A16 HIS 32 HB2 0.08 0.06 0.15 -0.04 3.26 3.51 1wr3A16 HIS 32 HB3 0.16 -0.04 -0.01 -0.04 3.20 3.27 1wr3A16 HIS 32 HD2 0.12 -0.00 -0.01 -0.04 6.97 7.03 1wr3A16 HIS 32 HE1 0.03 -0.03 -0.13 -0.04 7.75 7.57 1wr3A16 ARG 33 H 0.18 -0.08 -0.29 -0.55 8.46 7.72 1wr3A16 ARG 33 HA -0.04 0.03 0.28 -0.75 4.34 3.86 1wr3A16 ARG 33 HB2 0.13 -0.03 -0.35 -0.04 1.90 1.61 1wr3A16 ARG 33 HB3 -0.02 0.10 0.05 -0.04 1.80 1.89 1wr3A16 ARG 33 HG2 -0.54 0.13 -0.02 -0.04 1.67 1.19 1wr3A16 ARG 33 HG3 -0.40 -0.05 -0.06 -0.04 1.67 1.13 1wr3A16 ARG 33 HD2 -0.09 -0.05 -0.07 -0.04 3.22 2.97 1wr3A16 ARG 33 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.01 1wr3A16 PRO 34 HA -0.29 -0.00 0.59 -0.51 4.44 4.22 1wr3A16 PRO 34 HB2 -1.01 0.08 0.03 -0.04 2.28 1.34 1wr3A16 PRO 34 HB3 -1.77 -0.02 0.09 -0.04 2.02 0.28 1wr3A16 PRO 34 HG2 -1.10 0.10 0.12 -0.04 2.03 1.11 1wr3A16 PRO 34 HG3 -2.40 0.00 0.03 -0.04 2.03 -0.38 1wr3A16 PRO 34 HD2 -0.94 0.13 0.16 -0.04 3.68 2.99 1wr3A16 PRO 34 HD3 -0.55 0.07 0.11 -0.04 3.65 3.24 1wr3A16 SER 35 H -0.14 0.11 0.14 -0.55 8.46 8.03 1wr3A16 SER 35 HA -0.16 0.22 0.55 -0.75 4.49 4.35 1wr3A16 SER 35 HB2 -0.08 -0.02 0.03 -0.04 3.95 3.84 1wr3A16 SER 35 HB3 -0.08 -0.02 0.17 -0.04 3.93 3.96 1wr3A16 LEU 36 H -0.11 0.13 -0.01 -0.55 8.37 7.84 1wr3A16 LEU 36 HA -0.03 0.30 0.76 -0.75 4.35 4.63 1wr3A16 LEU 36 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 1wr3A16 LEU 36 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 1wr3A16 LEU 36 HG -0.04 -0.01 -0.42 -0.04 1.64 1.13 1wr3A16 LEU 36 HD13 0.02 -0.04 0.02 -0.04 0.93 0.88 1wr3A16 LEU 36 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82