============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 25 0.900 2.807 -24.723 9.514 -99.200 -91.000 TYR 26 0.840 6.731 -19.042 13.054 -99.200 -91.000 TRP 29 1.040 13.212 -11.675 10.305 -99.200 -91.000 TRP6 29 1.020 12.302 -11.346 12.497 -99.200 -91.000 PHE 32 1.000 11.456 -21.028 14.233 -99.200 -91.000 TRP 33 1.040 16.576 -20.614 7.643 -99.200 -91.000 TRP6 33 1.020 14.979 -19.102 6.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w1nA12 ASN 1 HA 0.00 -0.02 0.20 -0.75 4.76 4.18 1w1nA12 ASN 1 HB2 0.00 -0.12 0.11 -0.04 2.88 2.83 1w1nA12 ASN 1 HB3 0.00 0.03 -0.03 -0.04 2.79 2.75 1w1nA12 ASN 1 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 1w1nA12 ASN 1 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1w1nA12 GLU 2 H 0.00 0.06 0.04 -0.55 8.60 8.15 1w1nA12 GLU 2 HA 0.00 0.12 0.58 -0.75 4.29 4.24 1w1nA12 GLU 2 HB2 0.00 -0.00 0.14 -0.04 2.09 2.18 1w1nA12 GLU 2 HB3 0.00 -0.15 0.26 -0.04 1.99 2.06 1w1nA12 GLU 2 HG2 0.00 -0.04 0.06 -0.04 2.34 2.32 1w1nA12 GLU 2 HG3 0.00 0.15 -0.00 -0.04 2.34 2.45 1w1nA12 LEU 3 H 0.00 0.01 0.12 -0.55 8.37 7.96 1w1nA12 LEU 3 HA 0.00 0.00 0.33 -0.75 4.35 3.93 1w1nA12 LEU 3 HB2 0.00 0.19 -0.20 -0.04 1.64 1.59 1w1nA12 LEU 3 HB3 0.00 -0.16 0.14 -0.04 1.64 1.59 1w1nA12 LEU 3 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 1w1nA12 LEU 3 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1w1nA12 LEU 3 HD23 0.00 0.04 -0.29 -0.04 0.89 0.60 1w1nA12 ASP 4 H 0.00 0.06 0.06 -0.55 8.40 7.97 1w1nA12 ASP 4 HA 0.00 0.21 0.61 -0.75 4.63 4.70 1w1nA12 ASP 4 HB2 0.00 -0.04 0.13 -0.04 2.71 2.75 1w1nA12 ASP 4 HB3 0.00 0.00 0.14 -0.04 2.70 2.81 1w1nA12 VAL 5 H 0.00 0.23 0.13 -0.55 8.24 8.06 1w1nA12 VAL 5 HA 0.00 0.28 0.93 -0.75 4.13 4.58 1w1nA12 VAL 5 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 1w1nA12 VAL 5 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1w1nA12 VAL 5 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1w1nA12 PRO 6 HA 0.00 0.09 0.37 -0.51 4.44 4.40 1w1nA12 PRO 6 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 1w1nA12 PRO 6 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1w1nA12 PRO 6 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 1w1nA12 PRO 6 HG3 0.00 0.08 0.06 -0.04 2.03 2.14 1w1nA12 PRO 6 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1w1nA12 PRO 6 HD3 0.00 0.21 0.20 -0.04 3.65 4.03 1w1nA12 GLU 7 H 0.00 0.14 -1.12 -0.55 8.60 7.08 1w1nA12 GLU 7 HA 0.00 0.08 0.37 -0.75 4.29 3.99 1w1nA12 GLU 7 HB2 0.00 -0.00 0.06 -0.04 2.09 2.11 1w1nA12 GLU 7 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 1w1nA12 GLU 7 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1w1nA12 GLU 7 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 1w1nA12 GLN 8 H 0.00 0.24 -0.01 -0.55 8.47 8.16 1w1nA12 GLN 8 HA 0.01 0.05 0.38 -0.75 4.36 4.04 1w1nA12 GLN 8 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 1w1nA12 GLN 8 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1w1nA12 GLN 8 HG2 0.00 -0.01 0.10 -0.04 2.40 2.45 1w1nA12 GLN 8 HG3 0.00 0.03 0.15 -0.04 2.39 2.53 1w1nA12 GLN 8 HE21 0.00 -0.06 0.05 -0.04 6.97 6.93 1w1nA12 GLN 8 HE22 0.00 0.04 0.06 -0.04 7.69 7.75 1w1nA12 VAL 9 H 0.01 0.09 -0.30 -0.55 8.24 7.48 1w1nA12 VAL 9 HA 0.01 0.02 0.31 -0.75 4.13 3.71 1w1nA12 VAL 9 HB 0.01 0.08 0.07 -0.04 2.12 2.23 1w1nA12 VAL 9 HG13 0.01 -0.00 -0.00 -0.04 0.97 0.93 1w1nA12 VAL 9 HG23 0.01 -0.00 0.03 -0.04 0.95 0.94 1w1nA12 ASP 10 H 0.01 0.42 -0.81 -0.55 8.40 7.48 1w1nA12 ASP 10 HA 0.01 -0.01 0.54 -0.75 4.63 4.42 1w1nA12 ASP 10 HB2 0.01 0.07 0.23 -0.04 2.71 2.98 1w1nA12 ASP 10 HB3 0.01 -0.05 0.25 -0.04 2.70 2.87 1w1nA12 LYS 11 H 0.01 0.39 0.14 -0.55 8.42 8.41 1w1nA12 LYS 11 HA 0.01 -0.04 0.36 -0.75 4.32 3.89 1w1nA12 LYS 11 HB2 0.01 0.16 0.13 -0.04 1.87 2.14 1w1nA12 LYS 11 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1w1nA12 LYS 11 HG2 0.01 0.01 0.05 -0.04 1.46 1.48 1w1nA12 LYS 11 HG3 0.01 -0.04 0.10 -0.04 1.46 1.48 1w1nA12 LYS 11 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1w1nA12 LYS 11 HD3 0.01 0.20 0.09 -0.04 1.68 1.93 1w1nA12 LYS 11 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.83 1w1nA12 LYS 11 HE3 0.01 0.03 0.05 -0.04 2.99 3.03 1w1nA12 LEU 12 H 0.01 0.25 -1.11 -0.55 8.37 6.98 1w1nA12 LEU 12 HA 0.03 -0.00 0.51 -0.75 4.35 4.13 1w1nA12 LEU 12 HB2 0.02 0.30 0.14 -0.04 1.64 2.07 1w1nA12 LEU 12 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 1w1nA12 LEU 12 HG 0.02 -0.00 0.00 -0.04 1.64 1.62 1w1nA12 LEU 12 HD13 0.04 -0.02 0.03 -0.04 0.93 0.93 1w1nA12 LEU 12 HD23 0.02 0.02 -0.11 -0.04 0.89 0.77 1w1nA12 ILE 13 H 0.02 0.66 0.20 -0.55 8.25 8.58 1w1nA12 ILE 13 HA 0.02 -0.01 0.39 -0.75 4.18 3.83 1w1nA12 ILE 13 HB 0.01 0.04 0.18 -0.04 1.89 2.08 1w1nA12 ILE 13 HG12 0.01 -0.04 0.09 -0.04 1.49 1.51 1w1nA12 ILE 13 HG13 0.01 0.14 0.24 -0.04 1.21 1.56 1w1nA12 ILE 13 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1w1nA12 ILE 13 HD13 0.01 -0.02 0.05 -0.04 0.88 0.88 1w1nA12 GLN 14 H 0.01 0.27 -0.29 -0.55 8.47 7.92 1w1nA12 GLN 14 HA 0.01 0.02 0.37 -0.75 4.36 4.01 1w1nA12 GLN 14 HB2 0.01 0.12 0.12 -0.04 2.15 2.36 1w1nA12 GLN 14 HB3 0.01 0.00 0.00 -0.04 2.02 1.99 1w1nA12 GLN 14 HG2 0.00 0.00 0.01 -0.04 2.40 2.38 1w1nA12 GLN 14 HG3 0.01 -0.02 -0.03 -0.04 2.39 2.31 1w1nA12 GLN 14 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 1w1nA12 GLN 14 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 1w1nA12 GLN 15 H 0.02 0.49 -0.13 -0.55 8.47 8.31 1w1nA12 GLN 15 HA 0.03 -0.02 0.44 -0.75 4.36 4.06 1w1nA12 GLN 15 HB2 0.04 0.07 0.31 -0.04 2.15 2.52 1w1nA12 GLN 15 HB3 0.06 -0.04 0.04 -0.04 2.02 2.03 1w1nA12 GLN 15 HG2 0.03 -0.02 0.04 -0.04 2.40 2.40 1w1nA12 GLN 15 HG3 0.03 -0.02 0.06 -0.04 2.39 2.43 1w1nA12 GLN 15 HE21 0.02 -0.10 0.00 -0.04 6.97 6.85 1w1nA12 GLN 15 HE22 0.01 -0.14 0.11 -0.04 7.69 7.63 1w1nA12 ALA 16 H 0.04 0.89 0.12 -0.55 8.40 8.91 1w1nA12 ALA 16 HA 0.08 -0.06 0.35 -0.75 4.34 3.96 1w1nA12 ALA 16 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1w1nA12 THR 17 H 0.02 0.68 -0.37 -0.55 8.28 8.06 1w1nA12 THR 17 HA 0.01 -0.06 0.42 -0.75 4.39 4.01 1w1nA12 THR 17 HB 0.00 0.05 0.26 -0.04 4.32 4.60 1w1nA12 THR 17 HG23 -0.01 -0.04 -0.09 -0.04 1.22 1.05 1w1nA12 SER 18 H 0.00 0.93 0.07 -0.55 8.46 8.91 1w1nA12 SER 18 HA -0.03 -0.05 0.36 -0.75 4.49 4.01 1w1nA12 SER 18 HB2 0.02 -0.08 0.08 -0.04 3.95 3.94 1w1nA12 SER 18 HB3 0.01 0.08 0.19 -0.04 3.93 4.17 1w1nA12 ILE 19 H -0.04 0.38 0.04 -0.55 8.25 8.07 1w1nA12 ILE 19 HA -0.34 -0.11 0.35 -0.75 4.18 3.33 1w1nA12 ILE 19 HB -0.01 0.17 0.07 -0.04 1.89 2.08 1w1nA12 ILE 19 HG12 -0.24 -0.02 -0.11 -0.04 1.49 1.08 1w1nA12 ILE 19 HG13 -0.50 -0.10 -0.04 -0.04 1.21 0.53 1w1nA12 ILE 19 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.71 1w1nA12 ILE 19 HD13 0.01 0.08 -0.04 -0.04 0.88 0.88 1w1nA12 GLU 20 H -0.02 0.51 -0.31 -0.55 8.60 8.24 1w1nA12 GLU 20 HA 0.01 -0.06 0.38 -0.75 4.29 3.87 1w1nA12 GLU 20 HB2 -0.00 0.26 0.27 -0.04 2.09 2.58 1w1nA12 GLU 20 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 1w1nA12 GLU 20 HG2 0.04 -0.10 0.06 -0.04 2.34 2.31 1w1nA12 GLU 20 HG3 0.05 0.09 0.14 -0.04 2.34 2.58 1w1nA12 ARG 21 H -0.05 0.57 0.07 -0.55 8.46 8.49 1w1nA12 ARG 21 HA -0.01 0.06 0.64 -0.75 4.34 4.29 1w1nA12 ARG 21 HB2 -0.08 0.04 0.06 -0.04 1.90 1.88 1w1nA12 ARG 21 HB3 -0.07 -0.06 0.11 -0.04 1.80 1.74 1w1nA12 ARG 21 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1w1nA12 ARG 21 HG3 -0.03 0.11 0.07 -0.04 1.67 1.79 1w1nA12 ARG 21 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1w1nA12 ARG 21 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1w1nA12 LEU 22 H -0.17 0.62 -0.12 -0.55 8.37 8.15 1w1nA12 LEU 22 HA -0.28 0.10 0.64 -0.75 4.35 4.05 1w1nA12 LEU 22 HB2 -0.36 0.04 -0.26 -0.04 1.64 1.02 1w1nA12 LEU 22 HB3 -0.95 -0.05 -0.12 -0.04 1.64 0.48 1w1nA12 LEU 22 HG -0.17 -0.00 -0.02 -0.04 1.64 1.41 1w1nA12 LEU 22 HD13 -0.12 0.02 -0.15 -0.04 0.93 0.64 1w1nA12 LEU 22 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.83 1w1nA12 CYS 23 H -0.32 0.78 0.22 -0.55 8.50 8.63 1w1nA12 CYS 23 HA -0.25 0.00 0.45 -0.75 4.58 4.03 1w1nA12 CYS 23 HB2 -0.28 0.21 0.05 -0.04 2.97 2.91 1w1nA12 CYS 23 HB3 -0.31 0.01 0.00 -0.04 2.97 2.63 1w1nA12 GLN 24 H -0.05 0.26 -0.54 -0.55 8.47 7.59 1w1nA12 GLN 24 HA -0.00 0.03 0.41 -0.75 4.36 4.05 1w1nA12 GLN 24 HB2 0.11 0.08 0.08 -0.04 2.15 2.38 1w1nA12 GLN 24 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.96 1w1nA12 GLN 24 HG2 0.01 0.01 0.12 -0.04 2.40 2.50 1w1nA12 GLN 24 HG3 0.02 -0.03 0.12 -0.04 2.39 2.46 1w1nA12 GLN 24 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1w1nA12 GLN 24 HE22 -0.00 -0.06 0.03 -0.04 7.69 7.62 1w1nA12 HIS 25 H 0.05 0.23 -0.66 -0.55 8.41 7.49 1w1nA12 HIS 25 HA -0.14 0.11 0.76 -0.75 4.63 4.60 1w1nA12 HIS 25 HB2 -0.37 0.12 0.06 -0.04 3.26 3.03 1w1nA12 HIS 25 HB3 -0.32 -0.09 0.09 -0.04 3.20 2.84 1w1nA12 HIS 25 HD2 -0.12 -0.06 -0.23 -0.04 6.97 6.52 1w1nA12 HIS 25 HE1 -0.07 -0.07 -0.00 -0.04 7.75 7.57 1w1nA12 TYR 26 H -0.00 0.15 -0.25 -0.55 8.29 7.64 1w1nA12 TYR 26 HA 0.01 0.10 0.75 -0.75 4.56 4.66 1w1nA12 TYR 26 HB2 -0.20 0.00 0.09 -0.04 3.06 2.91 1w1nA12 TYR 26 HB3 -0.05 -0.00 0.10 -0.04 2.98 2.99 1w1nA12 TYR 26 HD2 -0.23 0.05 -0.02 -0.04 7.15 6.91 1w1nA12 TYR 26 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.71 1w1nA12 ILE 27 H 0.28 0.08 0.09 -0.55 8.25 8.14 1w1nA12 ILE 27 HA 0.12 0.16 0.59 -0.75 4.18 4.30 1w1nA12 ILE 27 HB 0.24 0.04 0.08 -0.04 1.89 2.20 1w1nA12 ILE 27 HG12 0.13 -0.01 0.02 -0.04 1.49 1.59 1w1nA12 ILE 27 HG13 0.10 0.05 -0.02 -0.04 1.21 1.30 1w1nA12 ILE 27 HG23 0.17 -0.08 0.03 -0.04 0.93 1.00 1w1nA12 ILE 27 HD13 0.16 0.02 -0.06 -0.04 0.88 0.96 1w1nA12 GLY 28 H 0.15 0.13 0.10 -0.55 8.43 8.27 1w1nA12 GLY 28 HA2 0.21 -0.01 0.31 -0.51 4.01 4.02 1w1nA12 GLY 28 HA3 0.25 0.08 0.31 -0.51 4.01 4.14 1w1nA12 TRP 29 H 0.37 -0.02 -0.46 -0.55 7.97 7.30 1w1nA12 TRP 29 HA 0.21 0.04 0.44 -0.75 4.62 4.55 1w1nA12 TRP 29 HB2 0.09 -0.04 0.06 -0.04 3.23 3.30 1w1nA12 TRP 29 HB3 0.07 -0.02 0.14 -0.04 3.23 3.39 1w1nA12 TRP 29 HD1 0.11 0.00 -0.04 -0.04 7.22 7.25 1w1nA12 TRP 29 HE1 0.06 0.00 -0.07 -0.04 10.20 10.15 1w1nA12 TRP 29 HE3 0.03 -0.02 0.06 -0.04 7.59 7.62 1w1nA12 TRP 29 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 1w1nA12 TRP 29 HZ3 -0.00 -0.01 0.02 -0.04 7.13 7.10 1w1nA12 TRP 29 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 1w1nA12 CYS 30 H 0.26 0.40 0.33 -0.55 8.50 8.94 1w1nA12 CYS 30 HA -0.33 0.18 0.71 -0.75 4.58 4.39 1w1nA12 CYS 30 HB2 -0.60 0.20 0.08 -0.04 2.97 2.61 1w1nA12 CYS 30 HB3 -1.57 -0.17 0.23 -0.04 2.97 1.41 1w1nA12 PRO 31 HA -0.46 0.12 0.37 -0.51 4.44 3.96 1w1nA12 PRO 31 HB2 -0.51 0.02 0.17 -0.04 2.28 1.92 1w1nA12 PRO 31 HB3 -0.90 0.01 0.07 -0.04 2.02 1.15 1w1nA12 PRO 31 HG2 -0.61 0.01 -0.01 -0.04 2.03 1.38 1w1nA12 PRO 31 HG3 -0.75 0.03 0.06 -0.04 2.03 1.32 1w1nA12 PRO 31 HD2 -0.38 0.05 0.18 -0.04 3.68 3.49 1w1nA12 PRO 31 HD3 -0.89 0.40 0.23 -0.04 3.65 3.35 1w1nA12 PHE 32 H -0.19 0.12 -1.14 -0.55 8.34 6.58 1w1nA12 PHE 32 HA -0.24 0.17 0.72 -0.75 4.62 4.51 1w1nA12 PHE 32 HB2 -0.63 -0.02 0.01 -0.04 3.15 2.47 1w1nA12 PHE 32 HB3 -0.32 -0.04 -0.04 -0.04 3.06 2.62 1w1nA12 PHE 32 HD2 -0.36 -0.06 -0.12 -0.04 7.28 6.70 1w1nA12 PHE 32 HE2 -0.54 0.01 -0.06 -0.04 7.38 6.75 1w1nA12 PHE 32 HZ -0.11 0.01 -0.06 -0.04 7.32 7.12 1w1nA12 TRP 33 H -0.25 0.14 -0.01 -0.55 7.97 7.31 1w1nA12 TRP 33 HA 0.02 0.04 0.16 -0.75 4.62 4.09 1w1nA12 TRP 33 HB2 -0.02 0.08 0.09 -0.04 3.23 3.33 1w1nA12 TRP 33 HB3 -0.00 0.00 0.06 -0.04 3.23 3.25 1w1nA12 TRP 33 HD1 0.01 0.00 -0.00 -0.04 7.22 7.19 1w1nA12 TRP 33 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 1w1nA12 TRP 33 HE3 -0.03 0.08 0.16 -0.04 7.59 7.75 1w1nA12 TRP 33 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.41 1w1nA12 TRP 33 HZ3 0.02 0.10 0.26 -0.04 7.13 7.47 1w1nA12 TRP 33 HH2 0.03 0.04 0.07 -0.04 7.19 7.29