============================================================================= 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 -3.516 -9.970 -3.327 -99.200 -91.000 TRP6 9 1.020 -1.636 -8.634 -2.845 -99.200 -91.000 TYR 20 0.840 -2.787 0.755 0.718 -99.200 -91.000 TYR 21 0.840 -4.754 -3.287 -6.297 -99.200 -91.000 HIS 24 0.900 -8.627 -8.398 3.181 -99.200 -91.000 TRP 31 1.040 2.408 2.313 -2.465 -99.200 -91.000 TRP6 31 1.020 1.254 3.650 -0.912 -99.200 -91.000 HIS 32 0.900 4.632 -3.495 -6.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr3A1 GLY 1 HA2 -0.03 0.01 0.08 -0.51 4.01 3.56 1wr3A1 GLY 1 HA3 -0.02 -0.04 0.16 -0.51 4.01 3.60 1wr3A1 SER 2 H -0.02 0.12 0.07 -0.55 8.46 8.09 1wr3A1 SER 2 HA -0.01 0.10 0.67 -0.75 4.49 4.50 1wr3A1 SER 2 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1wr3A1 SER 2 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 1wr3A1 PRO 3 HA -0.02 0.13 0.66 -0.51 4.44 4.70 1wr3A1 PRO 3 HB2 -0.03 0.14 -0.01 -0.04 2.28 2.34 1wr3A1 PRO 3 HB3 -0.02 -0.03 0.07 -0.04 2.02 2.00 1wr3A1 PRO 3 HG2 -0.04 0.05 0.02 -0.04 2.03 2.03 1wr3A1 PRO 3 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.02 1wr3A1 PRO 3 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 1wr3A1 PRO 3 HD3 -0.02 0.06 0.19 -0.04 3.65 3.84 1wr3A1 PRO 4 HA -0.04 0.05 0.36 -0.51 4.44 4.30 1wr3A1 PRO 4 HB2 -0.01 0.13 -0.05 -0.04 2.28 2.30 1wr3A1 PRO 4 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.04 1wr3A1 PRO 4 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.04 1wr3A1 PRO 4 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1wr3A1 PRO 4 HD2 -0.01 0.07 0.15 -0.04 3.68 3.84 1wr3A1 PRO 4 HD3 -0.01 0.16 0.26 -0.04 3.65 4.01 1wr3A1 LEU 5 H -0.10 0.04 0.09 -0.55 8.37 7.85 1wr3A1 LEU 5 HA -0.20 0.13 0.47 -0.75 4.35 4.00 1wr3A1 LEU 5 HB2 -0.49 0.01 0.05 -0.04 1.64 1.17 1wr3A1 LEU 5 HB3 -0.31 -0.04 0.09 -0.04 1.64 1.34 1wr3A1 LEU 5 HG -0.16 0.16 -0.33 -0.04 1.64 1.27 1wr3A1 LEU 5 HD13 -0.76 -0.03 -0.09 -0.04 0.93 -0.00 1wr3A1 LEU 5 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1wr3A1 PRO 6 HA 0.05 0.09 0.25 -0.51 4.44 4.32 1wr3A1 PRO 6 HB2 0.50 -0.07 0.00 -0.04 2.28 2.68 1wr3A1 PRO 6 HB3 0.15 0.04 0.10 -0.04 2.02 2.27 1wr3A1 PRO 6 HG2 -0.11 0.01 0.11 -0.04 2.03 2.00 1wr3A1 PRO 6 HG3 -0.05 0.06 0.12 -0.04 2.03 2.13 1wr3A1 PRO 6 HD2 -0.64 0.03 0.15 -0.04 3.68 3.18 1wr3A1 PRO 6 HD3 -0.25 0.17 0.23 -0.04 3.65 3.76 1wr3A1 PRO 7 HA 0.06 0.06 0.48 -0.51 4.44 4.53 1wr3A1 PRO 7 HB2 0.04 -0.00 0.09 -0.04 2.28 2.36 1wr3A1 PRO 7 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1wr3A1 PRO 7 HG2 0.03 0.02 0.09 -0.04 2.03 2.14 1wr3A1 PRO 7 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1wr3A1 PRO 7 HD2 0.08 0.07 0.20 -0.04 3.68 3.98 1wr3A1 PRO 7 HD3 0.05 0.18 0.16 -0.04 3.65 3.99 1wr3A1 GLY 8 H -0.01 0.22 0.19 -0.55 8.43 8.29 1wr3A1 GLY 8 HA2 -0.16 0.03 0.37 -0.51 4.01 3.74 1wr3A1 GLY 8 HA3 -0.13 0.16 0.92 -0.51 4.01 4.45 1wr3A1 TRP 9 H 0.17 0.45 -0.05 -0.55 7.97 8.00 1wr3A1 TRP 9 HA -0.10 0.06 0.67 -0.75 4.62 4.50 1wr3A1 TRP 9 HB2 -0.09 0.24 0.01 -0.04 3.23 3.35 1wr3A1 TRP 9 HB3 -0.04 -0.05 -0.15 -0.04 3.23 2.95 1wr3A1 TRP 9 HD1 -0.06 0.23 -0.21 -0.04 7.22 7.14 1wr3A1 TRP 9 HE1 -0.03 0.01 -0.03 -0.04 10.20 10.10 1wr3A1 TRP 9 HE3 0.07 -0.04 -0.29 -0.04 7.59 7.29 1wr3A1 TRP 9 HZ2 -0.02 0.01 0.03 -0.04 7.44 7.42 1wr3A1 TRP 9 HZ3 0.00 0.21 0.16 -0.04 7.13 7.46 1wr3A1 TRP 9 HH2 -0.02 -0.01 0.06 -0.04 7.19 7.18 1wr3A1 GLU 10 H 0.06 0.52 0.12 -0.55 8.60 8.75 1wr3A1 GLU 10 HA 0.05 0.15 0.88 -0.75 4.29 4.62 1wr3A1 GLU 10 HB2 -0.24 0.01 -0.08 -0.04 2.09 1.74 1wr3A1 GLU 10 HB3 0.08 0.02 0.12 -0.04 1.99 2.17 1wr3A1 GLU 10 HG2 0.04 0.08 -0.25 -0.04 2.34 2.17 1wr3A1 GLU 10 HG3 0.08 -0.01 -0.02 -0.04 2.34 2.35 1wr3A1 GLU 11 H 0.08 0.17 0.12 -0.55 8.60 8.42 1wr3A1 GLU 11 HA -0.22 0.21 0.65 -0.75 4.29 4.18 1wr3A1 GLU 11 HB2 0.09 -0.01 0.12 -0.04 2.09 2.25 1wr3A1 GLU 11 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.01 1wr3A1 GLU 11 HG2 -0.23 -0.02 -0.14 -0.04 2.34 1.91 1wr3A1 GLU 11 HG3 -0.50 0.04 -0.09 -0.04 2.34 1.75 1wr3A1 LYS 12 H -0.41 0.85 0.32 -0.55 8.42 8.62 1wr3A1 LYS 12 HA -0.22 0.12 0.93 -0.75 4.32 4.40 1wr3A1 LYS 12 HB2 -0.34 -0.00 -0.06 -0.04 1.87 1.42 1wr3A1 LYS 12 HB3 -0.85 -0.02 -0.10 -0.04 1.79 0.78 1wr3A1 LYS 12 HG2 -0.11 0.04 -0.00 -0.04 1.46 1.34 1wr3A1 LYS 12 HG3 -0.07 0.01 -0.19 -0.04 1.46 1.17 1wr3A1 LYS 12 HD2 0.05 -0.03 -0.08 -0.04 1.69 1.60 1wr3A1 LYS 12 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.61 1wr3A1 LYS 12 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1wr3A1 LYS 12 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1wr3A1 VAL 13 H -0.17 0.17 0.10 -0.55 8.24 7.79 1wr3A1 VAL 13 HA -0.09 0.09 0.63 -0.75 4.13 4.01 1wr3A1 VAL 13 HB -0.06 0.01 0.03 -0.04 2.12 2.05 1wr3A1 VAL 13 HG13 0.00 0.07 -0.17 -0.04 0.97 0.83 1wr3A1 VAL 13 HG23 0.01 -0.05 -0.34 -0.04 0.95 0.54 1wr3A1 ASP 14 H 0.26 0.18 0.06 -0.55 8.40 8.35 1wr3A1 ASP 14 HA 0.28 0.26 0.74 -0.75 4.63 5.15 1wr3A1 ASP 14 HB2 0.45 0.05 0.18 -0.04 2.71 3.35 1wr3A1 ASP 14 HB3 0.95 0.20 0.18 -0.04 2.70 3.99 1wr3A1 ASN 15 H 0.17 0.16 0.15 -0.55 8.53 8.47 1wr3A1 ASN 15 HA 0.07 0.15 0.34 -0.75 4.76 4.57 1wr3A1 ASN 15 HB2 0.05 0.06 0.02 -0.04 2.88 2.97 1wr3A1 ASN 15 HB3 0.07 0.04 0.10 -0.04 2.79 2.96 1wr3A1 ASN 15 HD21 0.05 0.06 -0.09 -0.04 7.03 7.00 1wr3A1 ASN 15 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 1wr3A1 LEU 16 H 0.11 -0.05 -0.17 -0.55 8.37 7.71 1wr3A1 LEU 16 HA 0.02 0.17 0.52 -0.75 4.35 4.30 1wr3A1 LEU 16 HB2 0.02 -0.09 0.09 -0.04 1.64 1.62 1wr3A1 LEU 16 HB3 -0.04 0.04 -0.11 -0.04 1.64 1.49 1wr3A1 LEU 16 HG -0.04 0.02 -0.00 -0.04 1.64 1.57 1wr3A1 LEU 16 HD13 -0.01 0.03 0.06 -0.04 0.93 0.97 1wr3A1 LEU 16 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1wr3A1 GLY 17 H 0.08 -0.22 -0.19 -0.55 8.43 7.55 1wr3A1 GLY 17 HA2 0.04 0.12 0.11 -0.51 4.01 3.77 1wr3A1 GLY 17 HA3 0.01 0.26 0.90 -0.51 4.01 4.67 1wr3A1 ARG 18 H 0.12 -0.15 0.09 -0.55 8.46 7.97 1wr3A1 ARG 18 HA 0.03 0.26 0.95 -0.75 4.34 4.83 1wr3A1 ARG 18 HB2 0.02 -0.05 0.15 -0.04 1.90 1.99 1wr3A1 ARG 18 HB3 -0.13 0.12 0.03 -0.04 1.80 1.78 1wr3A1 ARG 18 HG2 -0.28 0.12 -0.11 -0.04 1.67 1.37 1wr3A1 ARG 18 HG3 -0.16 -0.20 -0.13 -0.04 1.67 1.15 1wr3A1 ARG 18 HD2 -1.91 0.03 0.01 -0.04 3.22 1.31 1wr3A1 ARG 18 HD3 -0.63 0.06 -0.03 -0.04 3.22 2.59 1wr3A1 THR 19 H 0.05 0.27 0.06 -0.55 8.28 8.11 1wr3A1 THR 19 HA -0.09 0.02 0.39 -0.75 4.39 3.95 1wr3A1 THR 19 HB -0.12 0.03 0.12 -0.04 4.32 4.31 1wr3A1 THR 19 HG23 -0.15 0.00 -0.21 -0.04 1.22 0.83 1wr3A1 TYR 20 H -0.19 0.53 0.42 -0.55 8.29 8.49 1wr3A1 TYR 20 HA 0.02 0.07 0.73 -0.75 4.56 4.64 1wr3A1 TYR 20 HB2 -0.26 0.14 -0.33 -0.04 3.06 2.57 1wr3A1 TYR 20 HB3 0.11 -0.08 -0.12 -0.04 2.98 2.85 1wr3A1 TYR 20 HD2 0.02 0.00 -0.24 -0.04 7.15 6.89 1wr3A1 TYR 20 HE2 -0.05 -0.10 -0.17 -0.04 6.85 6.49 1wr3A1 TYR 21 H 0.29 0.73 0.33 -0.55 8.29 9.09 1wr3A1 TYR 21 HA 0.14 0.33 1.04 -0.75 4.56 5.32 1wr3A1 TYR 21 HB2 0.18 -0.06 0.20 -0.04 3.06 3.33 1wr3A1 TYR 21 HB3 0.49 -0.03 -0.08 -0.04 2.98 3.32 1wr3A1 TYR 21 HD2 0.06 -0.09 -0.20 -0.04 7.15 6.88 1wr3A1 TYR 21 HE2 0.01 0.01 -0.12 -0.04 6.85 6.72 1wr3A1 VAL 22 H 0.20 0.78 0.25 -0.55 8.24 8.92 1wr3A1 VAL 22 HA 0.11 0.14 0.74 -0.75 4.13 4.36 1wr3A1 VAL 22 HB 0.32 -0.00 -0.04 -0.04 2.12 2.36 1wr3A1 VAL 22 HG13 0.12 0.04 0.07 -0.04 0.97 1.15 1wr3A1 VAL 22 HG23 0.06 0.02 -0.23 -0.04 0.95 0.77 1wr3A1 ASN 23 H -0.40 0.40 0.07 -0.55 8.53 8.06 1wr3A1 ASN 23 HA -1.06 0.17 0.60 -0.75 4.76 3.71 1wr3A1 ASN 23 HB2 -3.25 0.15 0.12 -0.04 2.88 -0.14 1wr3A1 ASN 23 HB3 -0.81 -0.22 0.22 -0.04 2.79 1.94 1wr3A1 ASN 23 HD21 -2.30 0.11 -0.07 -0.04 7.03 4.73 1wr3A1 ASN 23 HD22 -0.48 0.06 -0.02 -0.04 7.74 7.26 1wr3A1 HIS 24 H -0.36 0.76 0.31 -0.55 8.41 8.58 1wr3A1 HIS 24 HA -0.14 0.09 0.37 -0.75 4.63 4.19 1wr3A1 HIS 24 HB2 -0.12 -0.04 0.23 -0.04 3.26 3.29 1wr3A1 HIS 24 HB3 -0.09 -0.01 0.07 -0.04 3.20 3.13 1wr3A1 HIS 24 HD2 -0.08 -0.02 -0.15 -0.04 6.97 6.68 1wr3A1 HIS 24 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.64 1wr3A1 ASN 25 H -0.23 0.02 -0.21 -0.55 8.53 7.57 1wr3A1 ASN 25 HA -0.06 0.14 0.37 -0.75 4.76 4.46 1wr3A1 ASN 25 HB2 -0.17 -0.04 0.11 -0.04 2.88 2.74 1wr3A1 ASN 25 HB3 -0.10 0.03 -0.04 -0.04 2.79 2.65 1wr3A1 ASN 25 HD21 -0.07 0.01 0.04 -0.04 7.03 6.97 1wr3A1 ASN 25 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 1wr3A1 ASN 26 H -0.20 -0.04 -0.08 -0.55 8.53 7.66 1wr3A1 ASN 26 HA -0.07 0.27 0.79 -0.75 4.76 5.00 1wr3A1 ASN 26 HB2 -0.06 0.03 -0.04 -0.04 2.88 2.76 1wr3A1 ASN 26 HB3 -0.12 -0.09 0.02 -0.04 2.79 2.57 1wr3A1 ASN 26 HD21 -0.04 0.05 0.06 -0.04 7.03 7.06 1wr3A1 ASN 26 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 1wr3A1 ARG 27 H -0.17 0.08 -0.21 -0.55 8.46 7.60 1wr3A1 ARG 27 HA -0.12 0.31 0.28 -0.75 4.34 4.06 1wr3A1 ARG 27 HB2 -0.07 0.13 0.16 -0.04 1.90 2.08 1wr3A1 ARG 27 HB3 -0.07 -0.07 0.14 -0.04 1.80 1.76 1wr3A1 ARG 27 HG2 -0.07 0.00 -0.54 -0.04 1.67 1.02 1wr3A1 ARG 27 HG3 -0.06 -0.04 -0.10 -0.04 1.67 1.43 1wr3A1 ARG 27 HD2 -0.06 0.12 0.01 -0.04 3.22 3.25 1wr3A1 ARG 27 HD3 -0.07 0.33 -0.10 -0.04 3.22 3.34 1wr3A1 SER 28 H -0.23 -0.03 -0.15 -0.55 8.46 7.51 1wr3A1 SER 28 HA -0.07 0.15 0.58 -0.75 4.49 4.39 1wr3A1 SER 28 HB2 0.05 -0.03 0.21 -0.04 3.95 4.13 1wr3A1 SER 28 HB3 0.03 0.06 0.05 -0.04 3.93 4.02 1wr3A1 THR 29 H -0.15 0.33 0.18 -0.55 8.28 8.09 1wr3A1 THR 29 HA -0.09 0.15 0.49 -0.75 4.39 4.18 1wr3A1 THR 29 HB -0.85 -0.03 0.11 -0.04 4.32 3.50 1wr3A1 THR 29 HG23 -0.11 0.01 -0.07 -0.04 1.22 1.01 1wr3A1 GLN 30 H 0.03 0.55 0.28 -0.55 8.47 8.79 1wr3A1 GLN 30 HA -0.39 0.19 0.90 -0.75 4.36 4.30 1wr3A1 GLN 30 HB2 -0.87 -0.11 0.03 -0.04 2.15 1.16 1wr3A1 GLN 30 HB3 -0.10 0.05 -0.04 -0.04 2.02 1.89 1wr3A1 GLN 30 HG2 0.11 0.03 -0.03 -0.04 2.40 2.47 1wr3A1 GLN 30 HG3 0.23 0.23 0.22 -0.04 2.39 3.02 1wr3A1 GLN 30 HE21 -0.03 0.05 -0.18 -0.04 6.97 6.77 1wr3A1 GLN 30 HE22 -0.22 -0.00 -1.11 -0.04 7.69 6.32 1wr3A1 TRP 31 H 0.06 0.22 0.11 -0.55 7.97 7.80 1wr3A1 TRP 31 HA 0.12 0.15 0.97 -0.75 4.62 5.11 1wr3A1 TRP 31 HB2 0.09 0.05 0.16 -0.04 3.23 3.48 1wr3A1 TRP 31 HB3 0.12 0.04 -0.06 -0.04 3.23 3.29 1wr3A1 TRP 31 HD1 0.10 0.00 0.03 -0.04 7.22 7.32 1wr3A1 TRP 31 HE1 0.02 0.02 0.02 -0.04 10.20 10.23 1wr3A1 TRP 31 HE3 0.25 0.12 -0.07 -0.04 7.59 7.85 1wr3A1 TRP 31 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.40 1wr3A1 TRP 31 HZ3 0.21 -0.11 0.11 -0.04 7.13 7.31 1wr3A1 TRP 31 HH2 -0.01 -0.05 0.04 -0.04 7.19 7.12 1wr3A1 HIS 32 H -0.26 0.04 -0.23 -0.55 8.41 7.42 1wr3A1 HIS 32 HA 0.17 0.27 0.97 -0.75 4.63 5.28 1wr3A1 HIS 32 HB2 0.08 0.09 0.18 -0.04 3.26 3.57 1wr3A1 HIS 32 HB3 0.14 -0.00 0.01 -0.04 3.20 3.31 1wr3A1 HIS 32 HD2 0.22 -0.04 -0.04 -0.04 6.97 7.07 1wr3A1 HIS 32 HE1 0.07 0.01 -0.07 -0.04 7.75 7.70 1wr3A1 ARG 33 H 0.09 -0.08 -0.13 -0.55 8.46 7.78 1wr3A1 ARG 33 HA -0.17 0.04 0.33 -0.75 4.34 3.78 1wr3A1 ARG 33 HB2 0.11 -0.01 -0.30 -0.04 1.90 1.66 1wr3A1 ARG 33 HB3 -0.05 0.18 0.12 -0.04 1.80 2.01 1wr3A1 ARG 33 HG2 -0.39 -0.02 -0.20 -0.04 1.67 1.02 1wr3A1 ARG 33 HG3 -0.87 -0.02 -0.03 -0.04 1.67 0.71 1wr3A1 ARG 33 HD2 -0.26 0.00 -0.10 -0.04 3.22 2.82 1wr3A1 ARG 33 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.07 1wr3A1 PRO 34 HA -0.26 0.10 0.51 -0.51 4.44 4.28 1wr3A1 PRO 34 HB2 -0.71 0.04 0.25 -0.04 2.28 1.82 1wr3A1 PRO 34 HB3 -1.11 -0.01 0.13 -0.04 2.02 0.98 1wr3A1 PRO 34 HG2 -1.18 0.05 0.05 -0.04 2.03 0.91 1wr3A1 PRO 34 HG3 -3.48 0.01 0.06 -0.04 2.03 -1.42 1wr3A1 PRO 34 HD2 -0.90 0.11 0.11 -0.04 3.68 2.97 1wr3A1 PRO 34 HD3 -0.90 0.08 0.12 -0.04 3.65 2.92 1wr3A1 SER 35 H -0.13 0.87 -0.33 -0.55 8.46 8.32 1wr3A1 SER 35 HA -0.10 0.05 0.38 -0.75 4.49 4.06 1wr3A1 SER 35 HB2 -0.12 -0.05 0.11 -0.04 3.95 3.85 1wr3A1 SER 35 HB3 -0.23 0.14 -0.37 -0.04 3.93 3.44 1wr3A1 LEU 36 H -0.06 0.16 0.04 -0.55 8.37 7.96 1wr3A1 LEU 36 HA -0.01 0.29 0.77 -0.75 4.35 4.64 1wr3A1 LEU 36 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 1wr3A1 LEU 36 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 1wr3A1 LEU 36 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 1wr3A1 LEU 36 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1wr3A1 LEU 36 HD23 -0.00 0.02 0.06 -0.04 0.89 0.93