============================================================================= 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 -3.175 -9.708 -3.027 -99.200 -91.000 TRP6 9 1.020 -1.479 -8.198 -2.418 -99.200 -91.000 TYR 20 0.840 -2.978 0.807 0.623 -99.200 -91.000 TYR 21 0.840 -4.114 -2.609 -6.317 -99.200 -91.000 HIS 24 0.900 -7.619 -7.328 4.954 -99.200 -91.000 TRP 31 1.040 2.428 2.328 -2.064 -99.200 -91.000 TRP6 31 1.020 1.355 3.544 -0.355 -99.200 -91.000 HIS 32 0.900 4.659 -3.638 -6.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr3A13 GLY 1 HA2 0.01 -0.10 0.15 -0.51 4.01 3.55 1wr3A13 GLY 1 HA3 0.01 -0.05 0.10 -0.51 4.01 3.56 1wr3A13 SER 2 H 0.02 0.02 0.02 -0.55 8.46 7.97 1wr3A13 SER 2 HA 0.02 -0.02 0.36 -0.75 4.49 4.09 1wr3A13 SER 2 HB2 -0.01 0.21 0.16 -0.04 3.95 4.27 1wr3A13 SER 2 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.91 1wr3A13 PRO 3 HA -0.06 0.11 0.27 -0.51 4.44 4.25 1wr3A13 PRO 3 HB2 -0.21 -0.03 -0.06 -0.04 2.28 1.94 1wr3A13 PRO 3 HB3 -0.16 0.05 -0.02 -0.04 2.02 1.85 1wr3A13 PRO 3 HG2 0.22 0.01 -0.00 -0.04 2.03 2.21 1wr3A13 PRO 3 HG3 0.07 0.05 -0.00 -0.04 2.03 2.11 1wr3A13 PRO 3 HD2 0.05 0.07 0.13 -0.04 3.68 3.89 1wr3A13 PRO 3 HD3 0.04 -0.00 0.14 -0.04 3.65 3.79 1wr3A13 PRO 4 HA -0.07 0.04 0.48 -0.51 4.44 4.37 1wr3A13 PRO 4 HB2 -0.11 -0.05 0.17 -0.04 2.28 2.25 1wr3A13 PRO 4 HB3 -0.07 0.01 0.08 -0.04 2.02 2.01 1wr3A13 PRO 4 HG2 -0.06 -0.02 0.10 -0.04 2.03 2.00 1wr3A13 PRO 4 HG3 -0.05 0.10 0.11 -0.04 2.03 2.15 1wr3A13 PRO 4 HD2 -0.10 0.02 0.17 -0.04 3.68 3.73 1wr3A13 PRO 4 HD3 -0.06 0.29 0.18 -0.04 3.65 4.02 1wr3A13 LEU 5 H -0.08 0.20 0.23 -0.55 8.37 8.18 1wr3A13 LEU 5 HA -0.29 0.17 0.88 -0.75 4.35 4.35 1wr3A13 LEU 5 HB2 -0.10 0.18 -0.00 -0.04 1.64 1.67 1wr3A13 LEU 5 HB3 0.02 0.04 -0.03 -0.04 1.64 1.64 1wr3A13 LEU 5 HG -0.26 -0.06 -0.07 -0.04 1.64 1.21 1wr3A13 LEU 5 HD13 -0.80 -0.01 -0.29 -0.04 0.93 -0.21 1wr3A13 LEU 5 HD23 0.10 -0.00 -0.32 -0.04 0.89 0.62 1wr3A13 PRO 6 HA 0.07 0.10 0.43 -0.51 4.44 4.52 1wr3A13 PRO 6 HB2 0.53 -0.03 -0.06 -0.04 2.28 2.68 1wr3A13 PRO 6 HB3 0.14 0.04 0.10 -0.04 2.02 2.26 1wr3A13 PRO 6 HG2 -0.12 -0.01 0.01 -0.04 2.03 1.87 1wr3A13 PRO 6 HG3 -0.07 0.06 0.02 -0.04 2.03 2.00 1wr3A13 PRO 6 HD2 -0.72 0.03 0.15 -0.04 3.68 3.10 1wr3A13 PRO 6 HD3 -0.32 0.28 0.20 -0.04 3.65 3.77 1wr3A13 PRO 7 HA 0.05 0.07 0.42 -0.51 4.44 4.48 1wr3A13 PRO 7 HB2 0.02 0.01 0.04 -0.04 2.28 2.30 1wr3A13 PRO 7 HB3 0.03 0.06 0.14 -0.04 2.02 2.20 1wr3A13 PRO 7 HG2 0.05 0.00 0.15 -0.04 2.03 2.19 1wr3A13 PRO 7 HG3 0.03 0.06 0.11 -0.04 2.03 2.20 1wr3A13 PRO 7 HD2 0.10 0.08 0.22 -0.04 3.68 4.04 1wr3A13 PRO 7 HD3 0.05 0.18 0.22 -0.04 3.65 4.05 1wr3A13 GLY 8 H 0.01 0.26 0.21 -0.55 8.43 8.36 1wr3A13 GLY 8 HA2 -0.10 0.05 0.39 -0.51 4.01 3.84 1wr3A13 GLY 8 HA3 -0.15 0.07 0.93 -0.51 4.01 4.36 1wr3A13 TRP 9 H 0.18 0.45 -0.10 -0.55 7.97 7.95 1wr3A13 TRP 9 HA -0.01 0.05 0.47 -0.75 4.62 4.38 1wr3A13 TRP 9 HB2 -0.05 0.27 0.01 -0.04 3.23 3.42 1wr3A13 TRP 9 HB3 -0.03 -0.01 -0.16 -0.04 3.23 2.99 1wr3A13 TRP 9 HD1 -0.04 0.05 -0.28 -0.04 7.22 6.92 1wr3A13 TRP 9 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.07 1wr3A13 TRP 9 HE3 0.06 -0.04 -0.47 -0.04 7.59 7.09 1wr3A13 TRP 9 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1wr3A13 TRP 9 HZ3 0.03 0.34 0.05 -0.04 7.13 7.51 1wr3A13 TRP 9 HH2 -0.01 -0.06 -0.03 -0.04 7.19 7.05 1wr3A13 GLU 10 H 0.17 0.46 0.12 -0.55 8.60 8.81 1wr3A13 GLU 10 HA 0.03 0.17 0.95 -0.75 4.29 4.69 1wr3A13 GLU 10 HB2 -0.11 0.18 0.11 -0.04 2.09 2.24 1wr3A13 GLU 10 HB3 -0.06 -0.00 -0.10 -0.04 1.99 1.79 1wr3A13 GLU 10 HG2 -0.10 -0.00 0.03 -0.04 2.34 2.23 1wr3A13 GLU 10 HG3 -0.22 0.01 -0.19 -0.04 2.34 1.90 1wr3A13 GLU 11 H 0.05 0.17 0.12 -0.55 8.60 8.40 1wr3A13 GLU 11 HA 0.07 0.22 0.80 -0.75 4.29 4.63 1wr3A13 GLU 11 HB2 0.17 0.02 0.08 -0.04 2.09 2.32 1wr3A13 GLU 11 HB3 0.05 -0.03 0.15 -0.04 1.99 2.12 1wr3A13 GLU 11 HG2 -0.03 0.06 -0.13 -0.04 2.34 2.20 1wr3A13 GLU 11 HG3 0.39 0.02 -0.06 -0.04 2.34 2.65 1wr3A13 LYS 12 H -0.35 0.87 0.40 -0.55 8.42 8.79 1wr3A13 LYS 12 HA -0.09 0.13 0.89 -0.75 4.32 4.51 1wr3A13 LYS 12 HB2 -0.89 -0.00 -0.04 -0.04 1.87 0.90 1wr3A13 LYS 12 HB3 -0.12 0.02 -0.10 -0.04 1.79 1.55 1wr3A13 LYS 12 HG2 -0.08 0.14 -0.28 -0.04 1.46 1.19 1wr3A13 LYS 12 HG3 -0.17 -0.00 -0.26 -0.04 1.46 0.98 1wr3A13 LYS 12 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1wr3A13 LYS 12 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 1wr3A13 LYS 12 HE2 0.07 0.00 -0.06 -0.04 2.99 2.96 1wr3A13 LYS 12 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1wr3A13 VAL 13 H 0.03 0.18 0.12 -0.55 8.24 8.01 1wr3A13 VAL 13 HA 0.17 0.19 0.95 -0.75 4.13 4.69 1wr3A13 VAL 13 HB 0.05 -0.01 0.06 -0.04 2.12 2.18 1wr3A13 VAL 13 HG13 0.07 -0.00 -0.20 -0.04 0.97 0.79 1wr3A13 VAL 13 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 1wr3A13 ASP 14 H 0.36 0.69 0.18 -0.55 8.40 9.08 1wr3A13 ASP 14 HA 0.25 0.18 0.68 -0.75 4.63 4.99 1wr3A13 ASP 14 HB2 0.26 0.11 0.10 -0.04 2.71 3.14 1wr3A13 ASP 14 HB3 0.37 0.04 0.20 -0.04 2.70 3.27 1wr3A13 ASN 15 H 0.11 0.20 0.16 -0.55 8.53 8.45 1wr3A13 ASN 15 HA 0.05 0.13 0.32 -0.75 4.76 4.51 1wr3A13 ASN 15 HB2 0.04 0.05 0.12 -0.04 2.88 3.04 1wr3A13 ASN 15 HB3 0.06 0.01 0.16 -0.04 2.79 2.98 1wr3A13 ASN 15 HD21 0.07 -0.12 0.08 -0.04 7.03 7.02 1wr3A13 ASN 15 HD22 0.03 0.05 -0.04 -0.04 7.74 7.74 1wr3A13 LEU 16 H 0.04 -0.02 -0.50 -0.55 8.37 7.35 1wr3A13 LEU 16 HA -0.02 0.18 0.54 -0.75 4.35 4.29 1wr3A13 LEU 16 HB2 -0.08 -0.08 0.01 -0.04 1.64 1.44 1wr3A13 LEU 16 HB3 -0.12 0.06 0.03 -0.04 1.64 1.57 1wr3A13 LEU 16 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 1wr3A13 LEU 16 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.79 1wr3A13 LEU 16 HD23 -0.06 0.02 0.02 -0.04 0.89 0.83 1wr3A13 GLY 17 H 0.04 0.56 -0.41 -0.55 8.43 8.08 1wr3A13 GLY 17 HA2 0.03 0.04 0.21 -0.51 4.01 3.78 1wr3A13 GLY 17 HA3 -0.00 0.14 0.56 -0.51 4.01 4.20 1wr3A13 ARG 18 H 0.06 0.02 -0.09 -0.55 8.46 7.90 1wr3A13 ARG 18 HA -0.00 0.25 0.89 -0.75 4.34 4.71 1wr3A13 ARG 18 HB2 0.14 -0.05 0.05 -0.04 1.90 2.00 1wr3A13 ARG 18 HB3 -0.31 0.10 -0.01 -0.04 1.80 1.54 1wr3A13 ARG 18 HG2 -0.23 0.16 -0.36 -0.04 1.67 1.19 1wr3A13 ARG 18 HG3 -0.14 -0.21 -0.07 -0.04 1.67 1.21 1wr3A13 ARG 18 HD2 -0.88 -0.05 -0.04 -0.04 3.22 2.20 1wr3A13 ARG 18 HD3 -1.81 0.03 -0.04 -0.04 3.22 1.36 1wr3A13 THR 19 H 0.06 0.26 0.11 -0.55 8.28 8.16 1wr3A13 THR 19 HA 0.08 0.11 0.72 -0.75 4.39 4.54 1wr3A13 THR 19 HB -0.04 0.02 0.17 -0.04 4.32 4.43 1wr3A13 THR 19 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.01 1wr3A13 TYR 20 H 0.20 0.67 0.51 -0.55 8.29 9.12 1wr3A13 TYR 20 HA -0.27 0.14 0.99 -0.75 4.56 4.67 1wr3A13 TYR 20 HB2 -0.16 0.18 -0.25 -0.04 3.06 2.78 1wr3A13 TYR 20 HB3 0.46 -0.07 -0.16 -0.04 2.98 3.17 1wr3A13 TYR 20 HD2 -0.05 0.12 -0.15 -0.04 7.15 7.03 1wr3A13 TYR 20 HE2 -0.04 -0.03 -0.27 -0.04 6.85 6.47 1wr3A13 TYR 21 H 0.09 0.73 0.37 -0.55 8.29 8.92 1wr3A13 TYR 21 HA -0.03 0.37 1.12 -0.75 4.56 5.27 1wr3A13 TYR 21 HB2 -0.04 -0.09 0.14 -0.04 3.06 3.02 1wr3A13 TYR 21 HB3 0.14 -0.01 -0.07 -0.04 2.98 2.99 1wr3A13 TYR 21 HD2 -0.06 -0.11 -0.13 -0.04 7.15 6.81 1wr3A13 TYR 21 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.65 1wr3A13 VAL 22 H 0.06 0.79 0.32 -0.55 8.24 8.86 1wr3A13 VAL 22 HA 0.14 0.29 1.05 -0.75 4.13 4.85 1wr3A13 VAL 22 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 1wr3A13 VAL 22 HG13 -0.08 0.00 0.06 -0.04 0.97 0.92 1wr3A13 VAL 22 HG23 0.06 0.04 -0.21 -0.04 0.95 0.79 1wr3A13 ASN 23 H -0.40 0.76 0.25 -0.55 8.53 8.60 1wr3A13 ASN 23 HA -0.69 0.24 0.56 -0.75 4.76 4.12 1wr3A13 ASN 23 HB2 -2.49 0.15 0.12 -0.04 2.88 0.61 1wr3A13 ASN 23 HB3 -0.70 -0.35 0.08 -0.04 2.79 1.78 1wr3A13 ASN 23 HD21 -1.24 0.06 -0.02 -0.04 7.03 5.80 1wr3A13 ASN 23 HD22 -0.51 0.12 -0.02 -0.04 7.74 7.29 1wr3A13 HIS 24 H -0.17 0.45 0.36 -0.55 8.41 8.50 1wr3A13 HIS 24 HA -0.15 0.25 0.95 -0.75 4.63 4.93 1wr3A13 HIS 24 HB2 -0.12 0.02 0.19 -0.04 3.26 3.32 1wr3A13 HIS 24 HB3 -0.09 -0.01 0.06 -0.04 3.20 3.12 1wr3A13 HIS 24 HD2 -0.11 0.12 -0.60 -0.04 6.97 6.33 1wr3A13 HIS 24 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1wr3A13 ASN 25 H -0.18 -0.01 0.20 -0.55 8.53 8.00 1wr3A13 ASN 25 HA -0.07 0.23 0.66 -0.75 4.76 4.83 1wr3A13 ASN 25 HB2 -0.06 0.06 0.09 -0.04 2.88 2.93 1wr3A13 ASN 25 HB3 -0.11 -0.02 0.19 -0.04 2.79 2.81 1wr3A13 ASN 25 HD21 -0.18 0.00 0.08 -0.04 7.03 6.90 1wr3A13 ASN 25 HD22 -0.07 0.02 -0.04 -0.04 7.74 7.61 1wr3A13 ASN 26 H -0.27 -0.06 0.01 -0.55 8.53 7.66 1wr3A13 ASN 26 HA -0.10 0.29 0.79 -0.75 4.76 4.98 1wr3A13 ASN 26 HB2 -0.15 0.01 0.03 -0.04 2.88 2.73 1wr3A13 ASN 26 HB3 -0.22 -0.12 -0.03 -0.04 2.79 2.37 1wr3A13 ASN 26 HD21 -0.05 -0.05 -0.04 -0.04 7.03 6.85 1wr3A13 ASN 26 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 1wr3A13 ARG 27 H -0.24 -0.19 -0.59 -0.55 8.46 6.89 1wr3A13 ARG 27 HA -0.19 0.72 0.16 -0.75 4.34 4.28 1wr3A13 ARG 27 HB2 -0.10 0.13 -0.20 -0.04 1.90 1.69 1wr3A13 ARG 27 HB3 -0.12 -0.04 0.13 -0.04 1.80 1.73 1wr3A13 ARG 27 HG2 -0.15 0.03 -0.33 -0.04 1.67 1.17 1wr3A13 ARG 27 HG3 -0.11 0.00 -0.23 -0.04 1.67 1.29 1wr3A13 ARG 27 HD2 -0.26 0.02 0.05 -0.04 3.22 2.99 1wr3A13 ARG 27 HD3 -0.14 -0.04 -0.02 -0.04 3.22 2.98 1wr3A13 SER 28 H -0.30 -0.13 -0.53 -0.55 8.46 6.95 1wr3A13 SER 28 HA -0.03 0.11 0.56 -0.75 4.49 4.37 1wr3A13 SER 28 HB2 0.23 -0.02 0.03 -0.04 3.95 4.14 1wr3A13 SER 28 HB3 0.11 0.06 0.04 -0.04 3.93 4.09 1wr3A13 THR 29 H -0.01 0.17 0.12 -0.55 8.28 8.01 1wr3A13 THR 29 HA 0.11 0.22 0.92 -0.75 4.39 4.89 1wr3A13 THR 29 HB -0.28 -0.04 0.21 -0.04 4.32 4.16 1wr3A13 THR 29 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 1wr3A13 GLN 30 H 0.24 0.44 0.02 -0.55 8.47 8.62 1wr3A13 GLN 30 HA -0.22 0.21 0.90 -0.75 4.36 4.49 1wr3A13 GLN 30 HB2 0.11 -0.15 0.04 -0.04 2.15 2.12 1wr3A13 GLN 30 HB3 0.18 0.06 -0.03 -0.04 2.02 2.19 1wr3A13 GLN 30 HG2 0.24 0.02 -0.07 -0.04 2.40 2.54 1wr3A13 GLN 30 HG3 0.35 0.20 0.10 -0.04 2.39 3.00 1wr3A13 GLN 30 HE21 -0.31 0.03 -0.19 -0.04 6.97 6.46 1wr3A13 GLN 30 HE22 -0.65 -0.01 -0.91 -0.04 7.69 6.07 1wr3A13 TRP 31 H 0.21 0.21 0.13 -0.55 7.97 7.97 1wr3A13 TRP 31 HA 0.08 0.13 0.99 -0.75 4.62 5.07 1wr3A13 TRP 31 HB2 0.06 0.06 0.08 -0.04 3.23 3.38 1wr3A13 TRP 31 HB3 0.07 0.04 -0.11 -0.04 3.23 3.19 1wr3A13 TRP 31 HD1 0.10 -0.00 0.02 -0.04 7.22 7.30 1wr3A13 TRP 31 HE1 0.01 0.02 0.01 -0.04 10.20 10.20 1wr3A13 TRP 31 HE3 -0.08 0.07 -0.12 -0.04 7.59 7.42 1wr3A13 TRP 31 HZ2 -0.08 0.01 -0.00 -0.04 7.44 7.32 1wr3A13 TRP 31 HZ3 -0.32 -0.10 0.01 -0.04 7.13 6.68 1wr3A13 TRP 31 HH2 -0.18 -0.03 -0.01 -0.04 7.19 6.93 1wr3A13 HIS 32 H 0.14 0.00 -0.13 -0.55 8.41 7.88 1wr3A13 HIS 32 HA 0.18 0.28 0.89 -0.75 4.63 5.22 1wr3A13 HIS 32 HB2 0.10 0.06 0.13 -0.04 3.26 3.51 1wr3A13 HIS 32 HB3 0.18 -0.07 -0.02 -0.04 3.20 3.25 1wr3A13 HIS 32 HD2 0.04 0.10 -0.09 -0.04 6.97 6.96 1wr3A13 HIS 32 HE1 0.09 -0.02 -0.06 -0.04 7.75 7.71 1wr3A13 ARG 33 H 0.03 -0.09 -0.22 -0.55 8.46 7.62 1wr3A13 ARG 33 HA -0.22 0.03 0.29 -0.75 4.34 3.69 1wr3A13 ARG 33 HB2 0.13 -0.03 -0.42 -0.04 1.90 1.54 1wr3A13 ARG 33 HB3 -0.07 0.09 0.09 -0.04 1.80 1.87 1wr3A13 ARG 33 HG2 -0.83 -0.04 -0.04 -0.04 1.67 0.73 1wr3A13 ARG 33 HG3 -0.20 -0.02 -0.08 -0.04 1.67 1.33 1wr3A13 ARG 33 HD2 -0.22 -0.00 -0.22 -0.04 3.22 2.73 1wr3A13 ARG 33 HD3 -0.46 0.04 -0.01 -0.04 3.22 2.75 1wr3A13 PRO 34 HA -0.28 -0.00 0.42 -0.51 4.44 4.07 1wr3A13 PRO 34 HB2 -0.53 0.04 -0.02 -0.04 2.28 1.73 1wr3A13 PRO 34 HB3 -0.45 0.02 0.02 -0.04 2.02 1.56 1wr3A13 PRO 34 HG2 -1.89 0.06 0.05 -0.04 2.03 0.21 1wr3A13 PRO 34 HG3 -1.96 -0.00 0.02 -0.04 2.03 0.05 1wr3A13 PRO 34 HD2 -0.80 0.19 0.14 -0.04 3.68 3.17 1wr3A13 PRO 34 HD3 -0.74 0.04 0.13 -0.04 3.65 3.04 1wr3A13 SER 35 H -0.06 0.11 0.12 -0.55 8.46 8.08 1wr3A13 SER 35 HA -0.06 0.11 0.47 -0.75 4.49 4.25 1wr3A13 SER 35 HB2 -0.00 -0.00 0.22 -0.04 3.95 4.12 1wr3A13 SER 35 HB3 0.00 0.03 0.10 -0.04 3.93 4.03 1wr3A13 LEU 36 H -0.12 0.45 0.16 -0.55 8.37 8.32 1wr3A13 LEU 36 HA -0.05 0.16 0.50 -0.75 4.35 4.20 1wr3A13 LEU 36 HB2 -0.14 0.02 -0.23 -0.04 1.64 1.25 1wr3A13 LEU 36 HB3 -0.09 0.02 -0.00 -0.04 1.64 1.53 1wr3A13 LEU 36 HG -0.03 -0.03 -0.04 -0.04 1.64 1.50 1wr3A13 LEU 36 HD13 -0.02 0.00 0.08 -0.04 0.93 0.96 1wr3A13 LEU 36 HD23 -0.03 0.02 -0.20 -0.04 0.89 0.64