============================================================================= 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 -3.166 -9.875 -3.274 -99.200 -91.000 TRP6 9 1.020 -1.460 -8.430 -2.537 -99.200 -91.000 TYR 20 0.840 -3.064 0.877 0.649 -99.200 -91.000 TYR 21 0.840 -4.669 -3.118 -6.231 -99.200 -91.000 HIS 24 0.900 -8.646 -8.575 3.629 -99.200 -91.000 TRP 31 1.040 2.447 2.483 -2.397 -99.200 -91.000 TRP6 31 1.020 1.283 3.569 -0.659 -99.200 -91.000 HIS 32 0.900 4.882 -2.707 -6.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wr3A15 GLY 1 HA2 0.00 -0.02 0.18 -0.51 4.01 3.66 1wr3A15 GLY 1 HA3 0.01 -0.08 0.13 -0.51 4.01 3.55 1wr3A15 SER 2 H 0.01 0.09 0.06 -0.55 8.46 8.07 1wr3A15 SER 2 HA -0.00 -0.00 0.34 -0.75 4.49 4.07 1wr3A15 SER 2 HB2 0.01 0.02 -0.00 -0.04 3.95 3.93 1wr3A15 SER 2 HB3 0.00 -0.06 0.07 -0.04 3.93 3.90 1wr3A15 PRO 3 HA -0.03 0.07 0.49 -0.51 4.44 4.45 1wr3A15 PRO 3 HB2 -0.04 0.03 -0.15 -0.04 2.28 2.09 1wr3A15 PRO 3 HB3 -0.01 0.01 0.00 -0.04 2.02 1.98 1wr3A15 PRO 3 HG2 0.07 0.01 -0.01 -0.04 2.03 2.06 1wr3A15 PRO 3 HG3 0.03 -0.01 0.00 -0.04 2.03 2.02 1wr3A15 PRO 3 HD2 0.02 0.20 -0.02 -0.04 3.68 3.84 1wr3A15 PRO 3 HD3 0.02 -0.03 0.14 -0.04 3.65 3.73 1wr3A15 PRO 4 HA -0.07 0.07 0.39 -0.51 4.44 4.32 1wr3A15 PRO 4 HB2 -0.11 0.01 -0.02 -0.04 2.28 2.12 1wr3A15 PRO 4 HB3 -0.07 0.01 0.08 -0.04 2.02 2.01 1wr3A15 PRO 4 HG2 -0.13 0.03 0.10 -0.04 2.03 1.99 1wr3A15 PRO 4 HG3 -0.07 0.00 0.09 -0.04 2.03 2.01 1wr3A15 PRO 4 HD2 -0.08 0.03 0.18 -0.04 3.68 3.76 1wr3A15 PRO 4 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 1wr3A15 LEU 5 H -0.08 0.20 0.13 -0.55 8.37 8.07 1wr3A15 LEU 5 HA -0.30 0.19 0.87 -0.75 4.35 4.35 1wr3A15 LEU 5 HB2 -0.11 0.09 -0.19 -0.04 1.64 1.39 1wr3A15 LEU 5 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1wr3A15 LEU 5 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 1wr3A15 LEU 5 HD13 -0.81 0.01 -0.08 -0.04 0.93 0.02 1wr3A15 LEU 5 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.75 1wr3A15 PRO 6 HA 0.05 0.09 0.53 -0.51 4.44 4.60 1wr3A15 PRO 6 HB2 0.47 -0.00 -0.05 -0.04 2.28 2.65 1wr3A15 PRO 6 HB3 0.11 0.01 0.11 -0.04 2.02 2.21 1wr3A15 PRO 6 HG2 -0.24 -0.00 0.05 -0.04 2.03 1.80 1wr3A15 PRO 6 HG3 -0.11 0.05 0.01 -0.04 2.03 1.95 1wr3A15 PRO 6 HD2 -0.67 0.02 0.17 -0.04 3.68 3.16 1wr3A15 PRO 6 HD3 -0.35 0.30 0.07 -0.04 3.65 3.63 1wr3A15 PRO 7 HA 0.05 0.07 0.47 -0.51 4.44 4.52 1wr3A15 PRO 7 HB2 0.01 0.00 0.02 -0.04 2.28 2.28 1wr3A15 PRO 7 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1wr3A15 PRO 7 HG2 0.05 0.00 0.14 -0.04 2.03 2.18 1wr3A15 PRO 7 HG3 0.03 0.05 0.11 -0.04 2.03 2.19 1wr3A15 PRO 7 HD2 0.10 0.08 0.24 -0.04 3.68 4.05 1wr3A15 PRO 7 HD3 0.05 0.18 0.22 -0.04 3.65 4.06 1wr3A15 GLY 8 H -0.04 0.23 0.20 -0.55 8.43 8.28 1wr3A15 GLY 8 HA2 -0.19 0.01 0.39 -0.51 4.01 3.71 1wr3A15 GLY 8 HA3 -0.22 0.12 0.87 -0.51 4.01 4.27 1wr3A15 TRP 9 H 0.12 0.33 -0.11 -0.55 7.97 7.77 1wr3A15 TRP 9 HA -0.06 0.09 0.66 -0.75 4.62 4.56 1wr3A15 TRP 9 HB2 -0.08 0.24 0.06 -0.04 3.23 3.41 1wr3A15 TRP 9 HB3 -0.03 -0.00 -0.12 -0.04 3.23 3.04 1wr3A15 TRP 9 HD1 -0.06 0.08 -0.37 -0.04 7.22 6.83 1wr3A15 TRP 9 HE1 -0.03 -0.00 -0.06 -0.04 10.20 10.06 1wr3A15 TRP 9 HE3 0.07 -0.02 -0.40 -0.04 7.59 7.21 1wr3A15 TRP 9 HZ2 -0.02 0.00 -0.02 -0.04 7.44 7.37 1wr3A15 TRP 9 HZ3 0.01 0.24 -0.01 -0.04 7.13 7.34 1wr3A15 TRP 9 HH2 -0.03 -0.06 -0.02 -0.04 7.19 7.05 1wr3A15 GLU 10 H 0.14 0.63 0.24 -0.55 8.60 9.07 1wr3A15 GLU 10 HA 0.06 0.18 0.94 -0.75 4.29 4.72 1wr3A15 GLU 10 HB2 -0.15 -0.01 -0.05 -0.04 2.09 1.84 1wr3A15 GLU 10 HB3 0.11 -0.02 0.04 -0.04 1.99 2.08 1wr3A15 GLU 10 HG2 0.15 -0.03 -0.03 -0.04 2.34 2.39 1wr3A15 GLU 10 HG3 0.05 0.07 -0.14 -0.04 2.34 2.28 1wr3A15 GLU 11 H 0.07 0.17 0.14 -0.55 8.60 8.43 1wr3A15 GLU 11 HA -0.16 0.21 0.87 -0.75 4.29 4.45 1wr3A15 GLU 11 HB2 0.13 0.03 0.07 -0.04 2.09 2.28 1wr3A15 GLU 11 HB3 -0.02 -0.03 0.15 -0.04 1.99 2.05 1wr3A15 GLU 11 HG2 -0.17 -0.05 -0.14 -0.04 2.34 1.95 1wr3A15 GLU 11 HG3 -0.48 0.07 -0.03 -0.04 2.34 1.87 1wr3A15 LYS 12 H -0.48 0.72 0.36 -0.55 8.42 8.46 1wr3A15 LYS 12 HA -0.22 0.16 0.91 -0.75 4.32 4.43 1wr3A15 LYS 12 HB2 -0.65 -0.02 -0.09 -0.04 1.87 1.06 1wr3A15 LYS 12 HB3 -0.46 0.01 -0.12 -0.04 1.79 1.19 1wr3A15 LYS 12 HG2 -0.09 0.14 -0.12 -0.04 1.46 1.35 1wr3A15 LYS 12 HG3 -0.04 -0.02 -0.24 -0.04 1.46 1.11 1wr3A15 LYS 12 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1wr3A15 LYS 12 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1wr3A15 LYS 12 HE2 0.08 0.01 -0.07 -0.04 2.99 2.96 1wr3A15 LYS 12 HE3 0.15 -0.02 -0.11 -0.04 2.99 2.96 1wr3A15 VAL 13 H -0.14 0.20 0.14 -0.55 8.24 7.89 1wr3A15 VAL 13 HA -0.02 0.19 1.05 -0.75 4.13 4.60 1wr3A15 VAL 13 HB -0.04 -0.01 0.00 -0.04 2.12 2.03 1wr3A15 VAL 13 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 1wr3A15 VAL 13 HG23 -0.00 -0.02 -0.22 -0.04 0.95 0.67 1wr3A15 ASP 14 H 0.42 0.58 0.24 -0.55 8.40 9.09 1wr3A15 ASP 14 HA 0.34 0.20 0.74 -0.75 4.63 5.16 1wr3A15 ASP 14 HB2 0.41 0.07 0.15 -0.04 2.71 3.30 1wr3A15 ASP 14 HB3 0.85 0.20 0.21 -0.04 2.70 3.91 1wr3A15 ASN 15 H 0.14 0.19 0.16 -0.55 8.53 8.47 1wr3A15 ASN 15 HA 0.06 0.16 0.21 -0.75 4.76 4.43 1wr3A15 ASN 15 HB2 0.04 0.05 0.14 -0.04 2.88 3.07 1wr3A15 ASN 15 HB3 0.07 0.02 0.13 -0.04 2.79 2.96 1wr3A15 ASN 15 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1wr3A15 ASN 15 HD22 0.03 0.00 -0.07 -0.04 7.74 7.66 1wr3A15 LEU 16 H 0.07 -0.10 -0.65 -0.55 8.37 7.14 1wr3A15 LEU 16 HA 0.01 0.25 0.85 -0.75 4.35 4.70 1wr3A15 LEU 16 HB2 -0.02 -0.09 -0.00 -0.04 1.64 1.49 1wr3A15 LEU 16 HB3 -0.04 0.06 -0.02 -0.04 1.64 1.59 1wr3A15 LEU 16 HG 0.01 0.02 -0.13 -0.04 1.64 1.50 1wr3A15 LEU 16 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 1wr3A15 LEU 16 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1wr3A15 GLY 17 H 0.05 0.12 -0.11 -0.55 8.43 7.95 1wr3A15 GLY 17 HA2 0.02 0.06 0.18 -0.51 4.01 3.77 1wr3A15 GLY 17 HA3 -0.00 0.23 0.81 -0.51 4.01 4.54 1wr3A15 ARG 18 H 0.08 -0.05 0.09 -0.55 8.46 8.03 1wr3A15 ARG 18 HA 0.00 0.26 1.02 -0.75 4.34 4.87 1wr3A15 ARG 18 HB2 -0.17 -0.06 0.09 -0.04 1.90 1.72 1wr3A15 ARG 18 HB3 -0.32 0.11 0.04 -0.04 1.80 1.59 1wr3A15 ARG 18 HG2 -0.26 0.14 -0.25 -0.04 1.67 1.26 1wr3A15 ARG 18 HG3 -0.18 -0.20 -0.12 -0.04 1.67 1.13 1wr3A15 ARG 18 HD2 -1.74 0.02 -0.02 -0.04 3.22 1.44 1wr3A15 ARG 18 HD3 -0.59 0.06 -0.06 -0.04 3.22 2.59 1wr3A15 THR 19 H 0.07 0.23 0.09 -0.55 8.28 8.12 1wr3A15 THR 19 HA -0.01 0.07 0.68 -0.75 4.39 4.37 1wr3A15 THR 19 HB -0.05 0.03 0.11 -0.04 4.32 4.36 1wr3A15 THR 19 HG23 -0.15 0.03 -0.09 -0.04 1.22 0.97 1wr3A15 TYR 20 H -0.19 0.64 0.48 -0.55 8.29 8.66 1wr3A15 TYR 20 HA -0.01 0.16 0.95 -0.75 4.56 4.91 1wr3A15 TYR 20 HB2 -0.30 -0.06 -0.43 -0.04 3.06 2.23 1wr3A15 TYR 20 HB3 0.12 -0.05 -0.24 -0.04 2.98 2.77 1wr3A15 TYR 20 HD2 0.11 0.07 -0.24 -0.04 7.15 7.05 1wr3A15 TYR 20 HE2 0.02 -0.04 -0.33 -0.04 6.85 6.47 1wr3A15 TYR 21 H 0.23 0.46 0.16 -0.55 8.29 8.59 1wr3A15 TYR 21 HA 0.07 0.33 1.18 -0.75 4.56 5.39 1wr3A15 TYR 21 HB2 0.00 -0.06 0.19 -0.04 3.06 3.15 1wr3A15 TYR 21 HB3 0.30 -0.00 -0.02 -0.04 2.98 3.21 1wr3A15 TYR 21 HD2 -0.01 -0.06 -0.15 -0.04 7.15 6.89 1wr3A15 TYR 21 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.66 1wr3A15 VAL 22 H 0.22 0.76 0.31 -0.55 8.24 8.98 1wr3A15 VAL 22 HA 0.20 0.37 0.99 -0.75 4.13 4.94 1wr3A15 VAL 22 HB 0.34 -0.05 -0.07 -0.04 2.12 2.30 1wr3A15 VAL 22 HG13 0.09 -0.01 0.01 -0.04 0.97 1.03 1wr3A15 VAL 22 HG23 0.10 0.02 -0.20 -0.04 0.95 0.83 1wr3A15 ASN 23 H -0.26 0.64 0.28 -0.55 8.53 8.65 1wr3A15 ASN 23 HA -0.69 0.35 0.81 -0.75 4.76 4.48 1wr3A15 ASN 23 HB2 -1.88 0.16 0.15 -0.04 2.88 1.26 1wr3A15 ASN 23 HB3 -0.56 -0.37 0.13 -0.04 2.79 1.95 1wr3A15 ASN 23 HD21 -2.92 0.07 -0.06 -0.04 7.03 4.08 1wr3A15 ASN 23 HD22 -0.78 0.11 -0.02 -0.04 7.74 7.01 1wr3A15 HIS 24 H -0.25 0.57 0.43 -0.55 8.41 8.62 1wr3A15 HIS 24 HA -0.12 0.22 0.82 -0.75 4.63 4.79 1wr3A15 HIS 24 HB2 -0.11 -0.05 0.22 -0.04 3.26 3.28 1wr3A15 HIS 24 HB3 -0.08 0.01 0.04 -0.04 3.20 3.13 1wr3A15 HIS 24 HD2 -0.07 0.06 -0.42 -0.04 6.97 6.49 1wr3A15 HIS 24 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 1wr3A15 ASN 25 H -0.16 0.03 0.20 -0.55 8.53 8.06 1wr3A15 ASN 25 HA -0.05 0.21 0.56 -0.75 4.76 4.72 1wr3A15 ASN 25 HB2 -0.05 0.05 0.09 -0.04 2.88 2.93 1wr3A15 ASN 25 HB3 -0.10 -0.03 0.17 -0.04 2.79 2.78 1wr3A15 ASN 25 HD21 -0.20 -0.03 0.07 -0.04 7.03 6.84 1wr3A15 ASN 25 HD22 -0.10 0.03 -0.04 -0.04 7.74 7.59 1wr3A15 ASN 26 H -0.24 -0.10 -0.05 -0.55 8.53 7.59 1wr3A15 ASN 26 HA -0.09 0.30 0.86 -0.75 4.76 5.07 1wr3A15 ASN 26 HB2 -0.23 -0.06 0.05 -0.04 2.88 2.61 1wr3A15 ASN 26 HB3 -0.13 -0.02 -0.02 -0.04 2.79 2.58 1wr3A15 ASN 26 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1wr3A15 ASN 26 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1wr3A15 ARG 27 H -0.19 -0.17 -0.49 -0.55 8.46 7.06 1wr3A15 ARG 27 HA -0.11 0.61 0.30 -0.75 4.34 4.38 1wr3A15 ARG 27 HB2 -0.07 0.08 0.01 -0.04 1.90 1.88 1wr3A15 ARG 27 HB3 -0.06 -0.03 0.11 -0.04 1.80 1.78 1wr3A15 ARG 27 HG2 -0.08 0.11 -0.25 -0.04 1.67 1.41 1wr3A15 ARG 27 HG3 -0.07 0.01 -0.47 -0.04 1.67 1.09 1wr3A15 ARG 27 HD2 -0.07 0.04 -0.03 -0.04 3.22 3.12 1wr3A15 ARG 27 HD3 -0.05 -0.04 -0.07 -0.04 3.22 3.02 1wr3A15 SER 28 H -0.26 -0.10 -0.30 -0.55 8.46 7.25 1wr3A15 SER 28 HA -0.04 0.15 0.70 -0.75 4.49 4.55 1wr3A15 SER 28 HB2 0.26 -0.00 0.01 -0.04 3.95 4.18 1wr3A15 SER 28 HB3 0.08 0.05 0.05 -0.04 3.93 4.07 1wr3A15 THR 29 H -0.09 0.17 0.09 -0.55 8.28 7.90 1wr3A15 THR 29 HA 0.06 0.35 0.90 -0.75 4.39 4.95 1wr3A15 THR 29 HB -0.74 -0.04 0.10 -0.04 4.32 3.60 1wr3A15 THR 29 HG23 -0.04 0.02 -0.16 -0.04 1.22 0.99 1wr3A15 GLN 30 H 0.08 0.42 0.04 -0.55 8.47 8.46 1wr3A15 GLN 30 HA -0.50 0.20 0.92 -0.75 4.36 4.21 1wr3A15 GLN 30 HB2 -1.03 -0.05 -0.01 -0.04 2.15 1.03 1wr3A15 GLN 30 HB3 -0.16 0.05 -0.03 -0.04 2.02 1.83 1wr3A15 GLN 30 HG2 0.13 0.04 0.00 -0.04 2.40 2.53 1wr3A15 GLN 30 HG3 -0.21 -0.07 -0.02 -0.04 2.39 2.05 1wr3A15 GLN 30 HE21 0.17 0.07 -0.06 -0.04 6.97 7.11 1wr3A15 GLN 30 HE22 0.08 -0.03 -0.06 -0.04 7.69 7.65 1wr3A15 TRP 31 H -0.27 0.22 0.13 -0.55 7.97 7.50 1wr3A15 TRP 31 HA 0.10 0.16 0.80 -0.75 4.62 4.91 1wr3A15 TRP 31 HB2 0.08 0.04 0.14 -0.04 3.23 3.44 1wr3A15 TRP 31 HB3 0.11 0.09 -0.16 -0.04 3.23 3.23 1wr3A15 TRP 31 HD1 0.13 0.00 0.03 -0.04 7.22 7.34 1wr3A15 TRP 31 HE1 0.03 0.01 0.03 -0.04 10.20 10.23 1wr3A15 TRP 31 HE3 0.21 0.10 -0.23 -0.04 7.59 7.62 1wr3A15 TRP 31 HZ2 -0.06 0.01 0.01 -0.04 7.44 7.36 1wr3A15 TRP 31 HZ3 0.02 -0.09 0.04 -0.04 7.13 7.06 1wr3A15 TRP 31 HH2 -0.11 -0.03 0.01 -0.04 7.19 7.02 1wr3A15 HIS 32 H -0.32 0.02 -0.47 -0.55 8.41 7.09 1wr3A15 HIS 32 HA 0.15 0.27 0.94 -0.75 4.63 5.24 1wr3A15 HIS 32 HB2 0.06 0.07 0.14 -0.04 3.26 3.49 1wr3A15 HIS 32 HB3 0.12 0.01 0.05 -0.04 3.20 3.33 1wr3A15 HIS 32 HD2 0.25 -0.02 -0.08 -0.04 6.97 7.08 1wr3A15 HIS 32 HE1 0.05 0.02 -0.06 -0.04 7.75 7.71 1wr3A15 ARG 33 H 0.10 0.03 -0.20 -0.55 8.46 7.84 1wr3A15 ARG 33 HA -0.12 0.06 0.32 -0.75 4.34 3.84 1wr3A15 ARG 33 HB2 0.11 -0.04 -0.28 -0.04 1.90 1.66 1wr3A15 ARG 33 HB3 -0.07 0.13 0.11 -0.04 1.80 1.93 1wr3A15 ARG 33 HG2 -0.40 0.08 -0.20 -0.04 1.67 1.11 1wr3A15 ARG 33 HG3 -1.00 -0.03 -0.03 -0.04 1.67 0.57 1wr3A15 ARG 33 HD2 -0.25 0.10 -0.10 -0.04 3.22 2.93 1wr3A15 ARG 33 HD3 -0.23 -0.04 -0.12 -0.04 3.22 2.78 1wr3A15 PRO 34 HA -0.34 0.01 0.46 -0.51 4.44 4.06 1wr3A15 PRO 34 HB2 -0.84 0.04 0.16 -0.04 2.28 1.60 1wr3A15 PRO 34 HB3 -1.40 -0.03 0.10 -0.04 2.02 0.65 1wr3A15 PRO 34 HG2 -1.23 0.14 0.14 -0.04 2.03 1.03 1wr3A15 PRO 34 HG3 -3.41 -0.01 0.05 -0.04 2.03 -1.37 1wr3A15 PRO 34 HD2 -0.93 0.16 0.16 -0.04 3.68 3.02 1wr3A15 PRO 34 HD3 -0.84 0.08 0.13 -0.04 3.65 2.97 1wr3A15 SER 35 H -0.10 0.32 0.30 -0.55 8.46 8.43 1wr3A15 SER 35 HA -0.13 0.20 0.83 -0.75 4.49 4.64 1wr3A15 SER 35 HB2 -0.04 -0.03 0.04 -0.04 3.95 3.88 1wr3A15 SER 35 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.88 1wr3A15 LEU 36 H -0.05 0.15 -0.05 -0.55 8.37 7.88 1wr3A15 LEU 36 HA -0.01 0.20 0.46 -0.75 4.35 4.24 1wr3A15 LEU 36 HB2 0.02 -0.02 -0.16 -0.04 1.64 1.43 1wr3A15 LEU 36 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 1wr3A15 LEU 36 HG -0.01 0.19 -0.08 -0.04 1.64 1.70 1wr3A15 LEU 36 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1wr3A15 LEU 36 HD23 -0.00 0.00 0.08 -0.04 0.89 0.92