============================================================================= 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 4.576 -25.212 10.672 -99.200 -91.000 TYR 26 0.840 6.757 -19.906 13.271 -99.200 -91.000 TRP 29 1.040 12.223 -11.780 10.663 -99.200 -91.000 TRP6 29 1.020 10.685 -11.374 12.457 -99.200 -91.000 PHE 32 1.000 11.955 -21.119 14.289 -99.200 -91.000 TRP 33 1.040 16.252 -20.170 7.581 -99.200 -91.000 TRP6 33 1.020 14.827 -18.452 6.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w1nA16 ASN 1 HA 0.00 -0.12 0.15 -0.75 4.76 4.03 1w1nA16 ASN 1 HB2 0.00 -0.02 0.06 -0.04 2.88 2.87 1w1nA16 ASN 1 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 1w1nA16 ASN 1 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 1w1nA16 ASN 1 HD22 0.00 0.00 0.01 -0.04 7.74 7.72 1w1nA16 GLU 2 H 0.00 0.14 0.12 -0.55 8.60 8.32 1w1nA16 GLU 2 HA 0.00 0.11 0.51 -0.75 4.29 4.16 1w1nA16 GLU 2 HB2 0.00 -0.06 0.04 -0.04 2.09 2.04 1w1nA16 GLU 2 HB3 0.00 0.00 0.13 -0.04 1.99 2.08 1w1nA16 GLU 2 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1w1nA16 GLU 2 HG3 0.00 0.00 0.13 -0.04 2.34 2.43 1w1nA16 LEU 3 H 0.00 -0.07 -0.29 -0.55 8.37 7.47 1w1nA16 LEU 3 HA 0.00 0.18 0.59 -0.75 4.35 4.37 1w1nA16 LEU 3 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1w1nA16 LEU 3 HB3 0.00 -0.13 0.21 -0.04 1.64 1.68 1w1nA16 LEU 3 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 1w1nA16 LEU 3 HD13 0.00 0.02 -0.13 -0.04 0.93 0.78 1w1nA16 LEU 3 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1w1nA16 ASP 4 H 0.00 0.02 0.13 -0.55 8.40 8.01 1w1nA16 ASP 4 HA 0.00 0.18 0.52 -0.75 4.63 4.58 1w1nA16 ASP 4 HB2 0.00 -0.05 0.01 -0.04 2.71 2.63 1w1nA16 ASP 4 HB3 0.00 -0.01 0.18 -0.04 2.70 2.83 1w1nA16 VAL 5 H 0.00 0.02 0.17 -0.55 8.24 7.89 1w1nA16 VAL 5 HA 0.00 0.32 0.91 -0.75 4.13 4.61 1w1nA16 VAL 5 HB 0.00 0.01 0.07 -0.04 2.12 2.16 1w1nA16 VAL 5 HG13 0.00 0.03 -0.03 -0.04 0.97 0.93 1w1nA16 VAL 5 HG23 0.00 -0.04 0.12 -0.04 0.95 0.99 1w1nA16 PRO 6 HA 0.00 0.09 0.37 -0.51 4.44 4.39 1w1nA16 PRO 6 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 1w1nA16 PRO 6 HB3 0.00 0.08 0.09 -0.04 2.02 2.16 1w1nA16 PRO 6 HG2 0.00 0.04 -0.02 -0.04 2.03 2.00 1w1nA16 PRO 6 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1w1nA16 PRO 6 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 1w1nA16 PRO 6 HD3 0.00 0.23 0.20 -0.04 3.65 4.04 1w1nA16 GLU 7 H 0.00 0.09 -1.16 -0.55 8.60 6.99 1w1nA16 GLU 7 HA 0.00 0.11 0.38 -0.75 4.29 4.02 1w1nA16 GLU 7 HB2 0.00 -0.03 0.07 -0.04 2.09 2.10 1w1nA16 GLU 7 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1w1nA16 GLU 7 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1w1nA16 GLU 7 HG3 0.00 0.02 0.02 -0.04 2.34 2.33 1w1nA16 GLN 8 H 0.00 0.20 -0.03 -0.55 8.47 8.10 1w1nA16 GLN 8 HA 0.01 0.07 0.38 -0.75 4.36 4.06 1w1nA16 GLN 8 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 1w1nA16 GLN 8 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 1w1nA16 GLN 8 HG2 0.00 -0.01 0.07 -0.04 2.40 2.43 1w1nA16 GLN 8 HG3 0.00 0.01 0.13 -0.04 2.39 2.49 1w1nA16 GLN 8 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1w1nA16 GLN 8 HE22 0.00 0.11 0.03 -0.04 7.69 7.79 1w1nA16 VAL 9 H 0.01 0.08 -0.26 -0.55 8.24 7.52 1w1nA16 VAL 9 HA 0.01 0.03 0.30 -0.75 4.13 3.71 1w1nA16 VAL 9 HB 0.01 0.06 0.06 -0.04 2.12 2.21 1w1nA16 VAL 9 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 1w1nA16 VAL 9 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1w1nA16 ASP 10 H 0.01 0.33 -0.82 -0.55 8.40 7.37 1w1nA16 ASP 10 HA 0.01 -0.01 0.50 -0.75 4.63 4.37 1w1nA16 ASP 10 HB2 0.01 0.08 0.21 -0.04 2.71 2.96 1w1nA16 ASP 10 HB3 0.01 -0.02 0.27 -0.04 2.70 2.91 1w1nA16 LYS 11 H 0.01 0.40 0.15 -0.55 8.42 8.43 1w1nA16 LYS 11 HA 0.01 -0.04 0.36 -0.75 4.32 3.90 1w1nA16 LYS 11 HB2 0.01 0.16 0.15 -0.04 1.87 2.14 1w1nA16 LYS 11 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1w1nA16 LYS 11 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 1w1nA16 LYS 11 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 1w1nA16 LYS 11 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 1w1nA16 LYS 11 HD3 0.01 0.25 0.12 -0.04 1.68 2.01 1w1nA16 LYS 11 HE2 0.01 -0.10 -0.08 -0.04 2.99 2.78 1w1nA16 LYS 11 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1w1nA16 LEU 12 H 0.01 0.28 -0.93 -0.55 8.37 7.19 1w1nA16 LEU 12 HA 0.03 -0.01 0.49 -0.75 4.35 4.09 1w1nA16 LEU 12 HB2 0.01 0.27 0.16 -0.04 1.64 2.04 1w1nA16 LEU 12 HB3 0.02 -0.03 0.02 -0.04 1.64 1.60 1w1nA16 LEU 12 HG 0.02 -0.01 -0.00 -0.04 1.64 1.60 1w1nA16 LEU 12 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 1w1nA16 LEU 12 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 1w1nA16 ILE 13 H 0.01 0.58 0.21 -0.55 8.25 8.51 1w1nA16 ILE 13 HA 0.02 -0.00 0.40 -0.75 4.18 3.84 1w1nA16 ILE 13 HB 0.01 0.03 0.21 -0.04 1.89 2.09 1w1nA16 ILE 13 HG12 0.01 -0.03 0.08 -0.04 1.49 1.50 1w1nA16 ILE 13 HG13 0.01 0.14 0.21 -0.04 1.21 1.53 1w1nA16 ILE 13 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1w1nA16 ILE 13 HD13 0.01 -0.02 0.04 -0.04 0.88 0.86 1w1nA16 GLN 14 H 0.01 0.33 -0.25 -0.55 8.47 8.02 1w1nA16 GLN 14 HA 0.01 0.01 0.36 -0.75 4.36 3.99 1w1nA16 GLN 14 HB2 0.02 0.10 0.13 -0.04 2.15 2.35 1w1nA16 GLN 14 HB3 0.01 -0.01 0.02 -0.04 2.02 2.00 1w1nA16 GLN 14 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 1w1nA16 GLN 14 HG3 0.01 0.02 -0.09 -0.04 2.39 2.29 1w1nA16 GLN 14 HE21 0.01 -0.05 -0.13 -0.04 6.97 6.75 1w1nA16 GLN 14 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1w1nA16 GLN 15 H 0.02 0.71 -0.05 -0.55 8.47 8.61 1w1nA16 GLN 15 HA 0.04 -0.04 0.43 -0.75 4.36 4.04 1w1nA16 GLN 15 HB2 0.04 0.06 0.30 -0.04 2.15 2.50 1w1nA16 GLN 15 HB3 0.06 -0.04 0.04 -0.04 2.02 2.04 1w1nA16 GLN 15 HG2 0.03 0.04 0.13 -0.04 2.40 2.56 1w1nA16 GLN 15 HG3 0.03 -0.05 0.02 -0.04 2.39 2.35 1w1nA16 GLN 15 HE21 0.06 -0.01 0.03 -0.04 6.97 7.02 1w1nA16 GLN 15 HE22 0.05 0.05 0.05 -0.04 7.69 7.80 1w1nA16 ALA 16 H 0.04 0.96 0.09 -0.55 8.40 8.95 1w1nA16 ALA 16 HA 0.07 -0.07 0.35 -0.75 4.34 3.94 1w1nA16 ALA 16 HB3 0.03 -0.02 0.08 -0.04 1.41 1.47 1w1nA16 THR 17 H 0.02 0.76 -0.33 -0.55 8.28 8.17 1w1nA16 THR 17 HA -0.00 -0.06 0.42 -0.75 4.39 3.99 1w1nA16 THR 17 HB 0.00 0.08 0.28 -0.04 4.32 4.64 1w1nA16 THR 17 HG23 -0.01 -0.04 -0.09 -0.04 1.22 1.04 1w1nA16 SER 18 H 0.00 0.84 0.10 -0.55 8.46 8.86 1w1nA16 SER 18 HA -0.05 -0.05 0.35 -0.75 4.49 3.99 1w1nA16 SER 18 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 1w1nA16 SER 18 HB3 0.02 -0.05 0.13 -0.04 3.93 3.98 1w1nA16 ILE 19 H -0.01 0.36 0.02 -0.55 8.25 8.07 1w1nA16 ILE 19 HA -0.27 -0.11 0.35 -0.75 4.18 3.39 1w1nA16 ILE 19 HB 0.09 0.18 0.08 -0.04 1.89 2.20 1w1nA16 ILE 19 HG12 0.22 -0.02 -0.12 -0.04 1.49 1.53 1w1nA16 ILE 19 HG13 -0.23 -0.09 -0.05 -0.04 1.21 0.79 1w1nA16 ILE 19 HG23 0.31 -0.01 -0.13 -0.04 0.93 1.06 1w1nA16 ILE 19 HD13 0.08 0.09 -0.02 -0.04 0.88 0.99 1w1nA16 GLU 20 H -0.01 0.50 -0.29 -0.55 8.60 8.25 1w1nA16 GLU 20 HA 0.01 -0.06 0.39 -0.75 4.29 3.87 1w1nA16 GLU 20 HB2 -0.03 0.26 0.27 -0.04 2.09 2.55 1w1nA16 GLU 20 HB3 -0.02 -0.09 0.05 -0.04 1.99 1.89 1w1nA16 GLU 20 HG2 0.04 0.12 0.16 -0.04 2.34 2.61 1w1nA16 GLU 20 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 1w1nA16 ARG 21 H -0.13 0.54 0.07 -0.55 8.46 8.38 1w1nA16 ARG 21 HA -0.23 0.08 0.67 -0.75 4.34 4.11 1w1nA16 ARG 21 HB2 -0.14 0.08 0.12 -0.04 1.90 1.92 1w1nA16 ARG 21 HB3 -0.17 -0.05 0.09 -0.04 1.80 1.63 1w1nA16 ARG 21 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.58 1w1nA16 ARG 21 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.61 1w1nA16 ARG 21 HD2 -0.05 -0.06 -0.29 -0.04 3.22 2.78 1w1nA16 ARG 21 HD3 -0.06 0.19 0.08 -0.04 3.22 3.39 1w1nA16 LEU 22 H -0.33 0.55 -0.18 -0.55 8.37 7.87 1w1nA16 LEU 22 HA -0.65 0.10 0.68 -0.75 4.35 3.73 1w1nA16 LEU 22 HB2 -0.46 0.02 -0.29 -0.04 1.64 0.86 1w1nA16 LEU 22 HB3 -1.12 -0.03 -0.13 -0.04 1.64 0.32 1w1nA16 LEU 22 HG -0.21 -0.00 -0.03 -0.04 1.64 1.36 1w1nA16 LEU 22 HD13 -0.18 0.03 -0.18 -0.04 0.93 0.55 1w1nA16 LEU 22 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 1w1nA16 CYS 23 H -0.39 0.67 0.22 -0.55 8.50 8.45 1w1nA16 CYS 23 HA -0.32 -0.01 0.36 -0.75 4.58 3.86 1w1nA16 CYS 23 HB2 -0.11 0.20 0.06 -0.04 2.97 3.08 1w1nA16 CYS 23 HB3 -0.10 0.00 0.02 -0.04 2.97 2.85 1w1nA16 GLN 24 H -0.27 0.18 -0.67 -0.55 8.47 7.15 1w1nA16 GLN 24 HA -0.02 0.07 0.48 -0.75 4.36 4.14 1w1nA16 GLN 24 HB2 -0.15 0.09 0.09 -0.04 2.15 2.14 1w1nA16 GLN 24 HB3 0.00 -0.07 0.01 -0.04 2.02 1.93 1w1nA16 GLN 24 HG2 -0.02 -0.00 0.08 -0.04 2.40 2.42 1w1nA16 GLN 24 HG3 0.01 -0.09 0.04 -0.04 2.39 2.31 1w1nA16 GLN 24 HE21 0.06 -0.06 -0.05 -0.04 6.97 6.89 1w1nA16 GLN 24 HE22 0.13 -0.06 -0.11 -0.04 7.69 7.60 1w1nA16 HIS 25 H -0.38 0.22 -0.45 -0.55 8.41 7.26 1w1nA16 HIS 25 HA -0.24 0.03 0.56 -0.75 4.63 4.22 1w1nA16 HIS 25 HB2 -0.96 0.09 0.18 -0.04 3.26 2.52 1w1nA16 HIS 25 HB3 -0.58 -0.10 0.05 -0.04 3.20 2.52 1w1nA16 HIS 25 HD2 -0.16 -0.06 -0.24 -0.04 6.97 6.46 1w1nA16 HIS 25 HE1 -0.11 -0.14 0.01 -0.04 7.75 7.47 1w1nA16 TYR 26 H -0.34 0.21 -0.15 -0.55 8.29 7.46 1w1nA16 TYR 26 HA 0.00 0.07 0.56 -0.75 4.56 4.44 1w1nA16 TYR 26 HB2 -0.16 0.12 -0.00 -0.04 3.06 2.97 1w1nA16 TYR 26 HB3 -0.06 -0.13 0.12 -0.04 2.98 2.87 1w1nA16 TYR 26 HD2 -0.22 0.02 -0.06 -0.04 7.15 6.85 1w1nA16 TYR 26 HE2 -0.28 -0.06 -0.05 -0.04 6.85 6.43 1w1nA16 ILE 27 H 0.20 0.04 0.03 -0.55 8.25 7.97 1w1nA16 ILE 27 HA 0.12 0.21 0.60 -0.75 4.18 4.35 1w1nA16 ILE 27 HB 0.28 -0.06 -0.04 -0.04 1.89 2.03 1w1nA16 ILE 27 HG12 0.21 -0.01 0.06 -0.04 1.49 1.71 1w1nA16 ILE 27 HG13 0.19 0.00 0.01 -0.04 1.21 1.37 1w1nA16 ILE 27 HG23 0.14 -0.03 0.08 -0.04 0.93 1.08 1w1nA16 ILE 27 HD13 0.11 0.01 -0.16 -0.04 0.88 0.80 1w1nA16 GLY 28 H 0.16 0.12 0.12 -0.55 8.43 8.29 1w1nA16 GLY 28 HA2 0.26 -0.01 0.34 -0.51 4.01 4.09 1w1nA16 GLY 28 HA3 0.28 0.13 0.36 -0.51 4.01 4.26 1w1nA16 TRP 29 H 0.37 -0.01 -0.40 -0.55 7.97 7.39 1w1nA16 TRP 29 HA 0.21 0.06 0.33 -0.75 4.62 4.46 1w1nA16 TRP 29 HB2 0.09 -0.02 0.06 -0.04 3.23 3.32 1w1nA16 TRP 29 HB3 0.06 -0.04 0.06 -0.04 3.23 3.27 1w1nA16 TRP 29 HD1 0.11 0.01 -0.04 -0.04 7.22 7.25 1w1nA16 TRP 29 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.15 1w1nA16 TRP 29 HE3 0.02 -0.03 0.03 -0.04 7.59 7.57 1w1nA16 TRP 29 HZ2 -0.02 0.00 0.01 -0.04 7.44 7.39 1w1nA16 TRP 29 HZ3 -0.00 -0.01 0.02 -0.04 7.13 7.10 1w1nA16 TRP 29 HH2 -0.02 -0.00 0.02 -0.04 7.19 7.14 1w1nA16 CYS 30 H -0.26 1.03 -0.01 -0.55 8.50 8.71 1w1nA16 CYS 30 HA -0.44 0.08 0.53 -0.75 4.58 3.99 1w1nA16 CYS 30 HB2 -0.44 -0.08 -0.02 -0.04 2.97 2.40 1w1nA16 CYS 30 HB3 -0.33 0.26 0.06 -0.04 2.97 2.92 1w1nA16 PRO 31 HA -0.33 0.09 0.40 -0.51 4.44 4.08 1w1nA16 PRO 31 HB2 -0.44 0.01 0.21 -0.04 2.28 2.02 1w1nA16 PRO 31 HB3 -0.51 0.02 0.09 -0.04 2.02 1.58 1w1nA16 PRO 31 HG2 -0.61 -0.00 0.09 -0.04 2.03 1.46 1w1nA16 PRO 31 HG3 -0.78 0.02 0.10 -0.04 2.03 1.32 1w1nA16 PRO 31 HD2 -0.44 0.03 0.15 -0.04 3.68 3.38 1w1nA16 PRO 31 HD3 -1.18 0.38 0.33 -0.04 3.65 3.13 1w1nA16 PHE 32 H -0.34 0.45 -0.02 -0.55 8.34 7.87 1w1nA16 PHE 32 HA -0.21 0.18 0.82 -0.75 4.62 4.65 1w1nA16 PHE 32 HB2 -0.58 -0.00 -0.05 -0.04 3.15 2.48 1w1nA16 PHE 32 HB3 -0.24 -0.05 -0.02 -0.04 3.06 2.70 1w1nA16 PHE 32 HD2 -0.33 -0.09 -0.36 -0.04 7.28 6.46 1w1nA16 PHE 32 HE2 -0.42 -0.01 -0.09 -0.04 7.38 6.83 1w1nA16 PHE 32 HZ -0.24 -0.01 -0.06 -0.04 7.32 6.97 1w1nA16 TRP 33 H -0.33 0.07 0.13 -0.55 7.97 7.29 1w1nA16 TRP 33 HA 0.04 0.08 0.22 -0.75 4.62 4.22 1w1nA16 TRP 33 HB2 0.03 0.03 0.11 -0.04 3.23 3.35 1w1nA16 TRP 33 HB3 0.03 0.01 0.08 -0.04 3.23 3.30 1w1nA16 TRP 33 HD1 0.03 0.01 -0.02 -0.04 7.22 7.20 1w1nA16 TRP 33 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 1w1nA16 TRP 33 HE3 0.05 -0.05 0.07 -0.04 7.59 7.62 1w1nA16 TRP 33 HZ2 0.01 -0.00 0.03 -0.04 7.44 7.44 1w1nA16 TRP 33 HZ3 0.09 -0.05 0.09 -0.04 7.13 7.21 1w1nA16 TRP 33 HH2 0.05 -0.00 0.18 -0.04 7.19 7.37