============================================================================= 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 3.457 -24.582 11.541 -99.200 -91.000 TYR 26 0.840 6.448 -19.441 12.984 -99.200 -91.000 TRP 29 1.040 12.335 -11.960 9.962 -99.200 -91.000 TRP6 29 1.020 10.745 -11.291 11.625 -99.200 -91.000 PHE 32 1.000 12.374 -21.497 15.157 -99.200 -91.000 TRP 33 1.040 15.446 -19.505 7.666 -99.200 -91.000 TRP6 33 1.020 15.274 -18.588 5.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w1nA13 ASN 1 HA -0.00 -0.01 0.18 -0.75 4.76 4.18 1w1nA13 ASN 1 HB2 -0.00 -0.06 -0.01 -0.04 2.88 2.77 1w1nA13 ASN 1 HB3 -0.00 -0.01 -0.01 -0.04 2.79 2.73 1w1nA13 ASN 1 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 1w1nA13 ASN 1 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1w1nA13 GLU 2 H -0.00 0.23 -0.07 -0.55 8.60 8.21 1w1nA13 GLU 2 HA -0.00 0.10 0.44 -0.75 4.29 4.07 1w1nA13 GLU 2 HB2 -0.00 0.24 -0.17 -0.04 2.09 2.12 1w1nA13 GLU 2 HB3 -0.00 -0.13 0.08 -0.04 1.99 1.90 1w1nA13 GLU 2 HG2 -0.00 -0.22 0.08 -0.04 2.34 2.16 1w1nA13 GLU 2 HG3 -0.00 0.07 0.09 -0.04 2.34 2.46 1w1nA13 LEU 3 H -0.00 0.15 0.11 -0.55 8.37 8.08 1w1nA13 LEU 3 HA -0.00 0.00 0.34 -0.75 4.35 3.94 1w1nA13 LEU 3 HB2 -0.00 0.20 -0.03 -0.04 1.64 1.76 1w1nA13 LEU 3 HB3 -0.00 -0.04 0.23 -0.04 1.64 1.79 1w1nA13 LEU 3 HG -0.00 0.04 -0.00 -0.04 1.64 1.64 1w1nA13 LEU 3 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.95 1w1nA13 LEU 3 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1w1nA13 ASP 4 H -0.00 0.03 -0.35 -0.55 8.40 7.53 1w1nA13 ASP 4 HA -0.00 0.18 0.60 -0.75 4.63 4.66 1w1nA13 ASP 4 HB2 -0.00 0.06 0.01 -0.04 2.71 2.74 1w1nA13 ASP 4 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.76 1w1nA13 VAL 5 H -0.00 0.52 -0.14 -0.55 8.24 8.06 1w1nA13 VAL 5 HA -0.00 0.26 0.85 -0.75 4.13 4.48 1w1nA13 VAL 5 HB -0.00 -0.03 -0.02 -0.04 2.12 2.03 1w1nA13 VAL 5 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 1w1nA13 VAL 5 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 1w1nA13 PRO 6 HA -0.00 0.08 0.44 -0.51 4.44 4.44 1w1nA13 PRO 6 HB2 -0.01 -0.00 0.17 -0.04 2.28 2.40 1w1nA13 PRO 6 HB3 -0.01 0.08 0.13 -0.04 2.02 2.19 1w1nA13 PRO 6 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.01 1w1nA13 PRO 6 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 1w1nA13 PRO 6 HD2 -0.00 0.12 0.17 -0.04 3.68 3.92 1w1nA13 PRO 6 HD3 -0.00 0.21 0.18 -0.04 3.65 3.99 1w1nA13 GLU 7 H -0.00 0.40 -1.00 -0.55 8.60 7.45 1w1nA13 GLU 7 HA -0.00 0.07 0.34 -0.75 4.29 3.94 1w1nA13 GLU 7 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1w1nA13 GLU 7 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 1w1nA13 GLU 7 HG2 -0.00 0.18 0.12 -0.04 2.34 2.59 1w1nA13 GLU 7 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 1w1nA13 GLN 8 H -0.00 0.14 -0.40 -0.55 8.47 7.66 1w1nA13 GLN 8 HA -0.00 0.12 0.56 -0.75 4.36 4.29 1w1nA13 GLN 8 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.18 1w1nA13 GLN 8 HB3 -0.01 0.04 0.01 -0.04 2.02 2.03 1w1nA13 GLN 8 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.38 1w1nA13 GLN 8 HG3 -0.00 0.07 0.06 -0.04 2.39 2.47 1w1nA13 GLN 8 HE21 -0.00 0.04 0.01 -0.04 6.97 6.98 1w1nA13 GLN 8 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 1w1nA13 VAL 9 H -0.01 0.08 -0.02 -0.55 8.24 7.75 1w1nA13 VAL 9 HA -0.01 0.03 0.32 -0.75 4.13 3.71 1w1nA13 VAL 9 HB -0.01 0.13 0.11 -0.04 2.12 2.31 1w1nA13 VAL 9 HG13 -0.01 0.00 0.01 -0.04 0.97 0.94 1w1nA13 VAL 9 HG23 -0.01 -0.01 0.10 -0.04 0.95 0.99 1w1nA13 ASP 10 H -0.01 0.19 -1.07 -0.55 8.40 6.96 1w1nA13 ASP 10 HA -0.01 0.02 0.44 -0.75 4.63 4.33 1w1nA13 ASP 10 HB2 -0.01 0.26 0.17 -0.04 2.71 3.09 1w1nA13 ASP 10 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.64 1w1nA13 LYS 11 H -0.01 0.35 0.11 -0.55 8.42 8.32 1w1nA13 LYS 11 HA -0.01 -0.03 0.38 -0.75 4.32 3.91 1w1nA13 LYS 11 HB2 -0.01 0.13 0.17 -0.04 1.87 2.13 1w1nA13 LYS 11 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1w1nA13 LYS 11 HG2 -0.00 0.00 0.08 -0.04 1.46 1.50 1w1nA13 LYS 11 HG3 -0.00 -0.04 0.13 -0.04 1.46 1.51 1w1nA13 LYS 11 HD2 -0.00 -0.03 0.11 -0.04 1.69 1.73 1w1nA13 LYS 11 HD3 -0.00 0.19 0.35 -0.04 1.68 2.17 1w1nA13 LYS 11 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1w1nA13 LYS 11 HE3 -0.00 -0.02 0.09 -0.04 2.99 3.01 1w1nA13 LEU 12 H -0.01 0.27 -0.69 -0.55 8.37 7.40 1w1nA13 LEU 12 HA -0.02 0.00 0.44 -0.75 4.35 4.02 1w1nA13 LEU 12 HB2 -0.02 0.17 0.13 -0.04 1.64 1.88 1w1nA13 LEU 12 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1w1nA13 LEU 12 HG -0.02 -0.02 -0.01 -0.04 1.64 1.56 1w1nA13 LEU 12 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 1w1nA13 LEU 12 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 1w1nA13 ILE 13 H -0.01 0.50 0.15 -0.55 8.25 8.34 1w1nA13 ILE 13 HA -0.02 -0.02 0.42 -0.75 4.18 3.81 1w1nA13 ILE 13 HB -0.01 0.04 0.25 -0.04 1.89 2.12 1w1nA13 ILE 13 HG12 -0.01 -0.04 0.07 -0.04 1.49 1.47 1w1nA13 ILE 13 HG13 -0.01 0.14 0.18 -0.04 1.21 1.48 1w1nA13 ILE 13 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1w1nA13 ILE 13 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 1w1nA13 GLN 14 H -0.01 0.54 -0.17 -0.55 8.47 8.28 1w1nA13 GLN 14 HA -0.02 -0.01 0.36 -0.75 4.36 3.93 1w1nA13 GLN 14 HB2 -0.01 0.04 0.11 -0.04 2.15 2.26 1w1nA13 GLN 14 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 1w1nA13 GLN 14 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1w1nA13 GLN 14 HG3 -0.01 0.01 -0.12 -0.04 2.39 2.23 1w1nA13 GLN 14 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1w1nA13 GLN 14 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1w1nA13 GLN 15 H -0.01 0.97 0.05 -0.55 8.47 8.93 1w1nA13 GLN 15 HA -0.01 -0.06 0.40 -0.75 4.36 3.95 1w1nA13 GLN 15 HB2 -0.02 0.04 0.28 -0.04 2.15 2.42 1w1nA13 GLN 15 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 1w1nA13 GLN 15 HG2 -0.00 0.00 0.14 -0.04 2.40 2.50 1w1nA13 GLN 15 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.25 1w1nA13 GLN 15 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 1w1nA13 GLN 15 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1w1nA13 ALA 16 H -0.03 0.88 0.06 -0.55 8.40 8.76 1w1nA13 ALA 16 HA -0.04 -0.05 0.38 -0.75 4.34 3.88 1w1nA13 ALA 16 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.41 1w1nA13 THR 17 H -0.02 0.96 -0.05 -0.55 8.28 8.61 1w1nA13 THR 17 HA -0.02 -0.09 0.39 -0.75 4.39 3.91 1w1nA13 THR 17 HB -0.03 0.04 0.26 -0.04 4.32 4.55 1w1nA13 THR 17 HG23 -0.03 -0.04 -0.09 -0.04 1.22 1.02 1w1nA13 SER 18 H -0.04 0.96 0.04 -0.55 8.46 8.88 1w1nA13 SER 18 HA -0.09 -0.07 0.35 -0.75 4.49 3.92 1w1nA13 SER 18 HB2 -0.18 -0.07 0.09 -0.04 3.95 3.75 1w1nA13 SER 18 HB3 -0.10 -0.08 0.11 -0.04 3.93 3.82 1w1nA13 ILE 19 H -0.01 0.38 0.07 -0.55 8.25 8.14 1w1nA13 ILE 19 HA 0.13 -0.11 0.31 -0.75 4.18 3.76 1w1nA13 ILE 19 HB 0.05 0.20 0.13 -0.04 1.89 2.23 1w1nA13 ILE 19 HG12 0.16 -0.00 -0.09 -0.04 1.49 1.53 1w1nA13 ILE 19 HG13 0.51 -0.13 -0.09 -0.04 1.21 1.46 1w1nA13 ILE 19 HG23 0.25 -0.02 -0.14 -0.04 0.93 0.98 1w1nA13 ILE 19 HD13 0.12 0.09 0.06 -0.04 0.88 1.11 1w1nA13 GLU 20 H 0.02 0.65 -0.29 -0.55 8.60 8.43 1w1nA13 GLU 20 HA 0.04 -0.07 0.38 -0.75 4.29 3.90 1w1nA13 GLU 20 HB2 -0.01 0.27 0.27 -0.04 2.09 2.57 1w1nA13 GLU 20 HB3 -0.01 -0.10 0.04 -0.04 1.99 1.87 1w1nA13 GLU 20 HG2 0.01 0.10 0.10 -0.04 2.34 2.51 1w1nA13 GLU 20 HG3 -0.01 -0.09 -0.03 -0.04 2.34 2.17 1w1nA13 ARG 21 H -0.04 0.61 0.11 -0.55 8.46 8.60 1w1nA13 ARG 21 HA -0.14 0.05 0.66 -0.75 4.34 4.16 1w1nA13 ARG 21 HB2 -0.06 0.06 0.08 -0.04 1.90 1.93 1w1nA13 ARG 21 HB3 -0.08 -0.07 0.11 -0.04 1.80 1.72 1w1nA13 ARG 21 HG2 -0.04 0.06 0.08 -0.04 1.67 1.72 1w1nA13 ARG 21 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 1w1nA13 ARG 21 HD2 -0.06 -0.03 0.03 -0.04 3.22 3.12 1w1nA13 ARG 21 HD3 -0.07 0.03 -0.07 -0.04 3.22 3.08 1w1nA13 LEU 22 H -0.05 0.64 -0.15 -0.55 8.37 8.26 1w1nA13 LEU 22 HA 0.05 0.08 0.63 -0.75 4.35 4.36 1w1nA13 LEU 22 HB2 -0.18 0.05 -0.28 -0.04 1.64 1.19 1w1nA13 LEU 22 HB3 -0.17 -0.06 -0.11 -0.04 1.64 1.26 1w1nA13 LEU 22 HG -0.21 -0.01 -0.02 -0.04 1.64 1.35 1w1nA13 LEU 22 HD13 -0.13 0.02 -0.17 -0.04 0.93 0.62 1w1nA13 LEU 22 HD23 -1.24 -0.02 -0.09 -0.04 0.89 -0.50 1w1nA13 CYS 23 H 0.08 0.96 0.05 -0.55 8.50 9.03 1w1nA13 CYS 23 HA 0.22 0.03 0.56 -0.75 4.58 4.63 1w1nA13 CYS 23 HB2 0.22 0.23 0.05 -0.04 2.97 3.43 1w1nA13 CYS 23 HB3 0.14 -0.05 0.02 -0.04 2.97 3.04 1w1nA13 GLN 24 H -0.11 0.19 -0.46 -0.55 8.47 7.53 1w1nA13 GLN 24 HA -0.05 0.09 0.53 -0.75 4.36 4.17 1w1nA13 GLN 24 HB2 -0.29 0.06 0.10 -0.04 2.15 1.98 1w1nA13 GLN 24 HB3 -0.18 -0.06 0.05 -0.04 2.02 1.79 1w1nA13 GLN 24 HG2 -0.03 0.05 0.05 -0.04 2.40 2.43 1w1nA13 GLN 24 HG3 -0.08 -0.02 0.09 -0.04 2.39 2.34 1w1nA13 GLN 24 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 1w1nA13 GLN 24 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.60 1w1nA13 HIS 25 H -0.31 0.12 -0.46 -0.55 8.41 7.21 1w1nA13 HIS 25 HA -0.23 0.07 0.56 -0.75 4.63 4.27 1w1nA13 HIS 25 HB2 -1.00 0.09 0.08 -0.04 3.26 2.39 1w1nA13 HIS 25 HB3 -0.72 -0.06 0.00 -0.04 3.20 2.38 1w1nA13 HIS 25 HD2 -0.13 -0.01 0.08 -0.04 6.97 6.87 1w1nA13 HIS 25 HE1 -0.07 -0.05 -0.01 -0.04 7.75 7.58 1w1nA13 TYR 26 H -0.24 0.09 -0.30 -0.55 8.29 7.28 1w1nA13 TYR 26 HA 0.04 0.14 0.73 -0.75 4.56 4.71 1w1nA13 TYR 26 HB2 -0.07 0.13 0.01 -0.04 3.06 3.10 1w1nA13 TYR 26 HB3 -0.03 -0.09 0.12 -0.04 2.98 2.95 1w1nA13 TYR 26 HD2 0.04 0.04 0.01 -0.04 7.15 7.20 1w1nA13 TYR 26 HE2 0.16 -0.01 0.02 -0.04 6.85 6.99 1w1nA13 ILE 27 H 0.18 0.07 0.05 -0.55 8.25 8.00 1w1nA13 ILE 27 HA 0.05 0.23 0.69 -0.75 4.18 4.39 1w1nA13 ILE 27 HB 0.15 -0.09 -0.01 -0.04 1.89 1.89 1w1nA13 ILE 27 HG12 0.17 -0.01 0.06 -0.04 1.49 1.68 1w1nA13 ILE 27 HG13 0.12 0.01 0.01 -0.04 1.21 1.31 1w1nA13 ILE 27 HG23 0.05 -0.02 0.08 -0.04 0.93 1.00 1w1nA13 ILE 27 HD13 0.09 0.02 -0.19 -0.04 0.88 0.76 1w1nA13 GLY 28 H -0.00 0.15 0.13 -0.55 8.43 8.16 1w1nA13 GLY 28 HA2 -0.15 0.01 0.34 -0.51 4.01 3.70 1w1nA13 GLY 28 HA3 -0.22 0.11 0.35 -0.51 4.01 3.75 1w1nA13 TRP 29 H 0.05 -0.04 -0.61 -0.55 7.97 6.83 1w1nA13 TRP 29 HA -0.42 0.08 0.42 -0.75 4.62 3.94 1w1nA13 TRP 29 HB2 -0.15 -0.03 0.06 -0.04 3.23 3.07 1w1nA13 TRP 29 HB3 -0.14 -0.04 0.07 -0.04 3.23 3.08 1w1nA13 TRP 29 HD1 -0.12 0.01 -0.02 -0.04 7.22 7.05 1w1nA13 TRP 29 HE1 -0.07 -0.01 -0.04 -0.04 10.20 10.04 1w1nA13 TRP 29 HE3 -0.09 -0.02 0.04 -0.04 7.59 7.47 1w1nA13 TRP 29 HZ2 -0.08 -0.00 -0.00 -0.04 7.44 7.32 1w1nA13 TRP 29 HZ3 -0.08 -0.00 0.02 -0.04 7.13 7.03 1w1nA13 TRP 29 HH2 -0.08 -0.00 0.02 -0.04 7.19 7.08 1w1nA13 CYS 30 H -0.75 0.73 -0.33 -0.55 8.50 7.60 1w1nA13 CYS 30 HA -0.54 0.11 0.55 -0.75 4.58 3.95 1w1nA13 CYS 30 HB2 0.04 -0.11 -0.06 -0.04 2.97 2.79 1w1nA13 CYS 30 HB3 0.06 0.08 0.03 -0.04 2.97 3.10 1w1nA13 PRO 31 HA -0.56 0.08 0.34 -0.51 4.44 3.79 1w1nA13 PRO 31 HB2 -0.63 0.01 0.19 -0.04 2.28 1.81 1w1nA13 PRO 31 HB3 -0.67 0.03 0.13 -0.04 2.02 1.47 1w1nA13 PRO 31 HG2 -1.06 0.03 -0.00 -0.04 2.03 0.95 1w1nA13 PRO 31 HG3 -0.73 0.03 0.08 -0.04 2.03 1.37 1w1nA13 PRO 31 HD2 -0.76 0.10 0.17 -0.04 3.68 3.15 1w1nA13 PRO 31 HD3 -0.99 0.21 0.25 -0.04 3.65 3.08 1w1nA13 PHE 32 H -0.15 0.32 -0.92 -0.55 8.34 7.04 1w1nA13 PHE 32 HA 0.02 0.20 0.80 -0.75 4.62 4.88 1w1nA13 PHE 32 HB2 0.13 0.01 -0.09 -0.04 3.15 3.15 1w1nA13 PHE 32 HB3 0.11 -0.02 0.06 -0.04 3.06 3.17 1w1nA13 PHE 32 HD2 0.02 0.02 -0.10 -0.04 7.28 7.18 1w1nA13 PHE 32 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 1w1nA13 PHE 32 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 1w1nA13 TRP 33 H 0.21 0.30 0.01 -0.55 7.97 7.93 1w1nA13 TRP 33 HA 0.05 0.12 0.35 -0.75 4.62 4.38 1w1nA13 TRP 33 HB2 -0.01 0.10 0.13 -0.04 3.23 3.41 1w1nA13 TRP 33 HB3 0.03 -0.02 0.07 -0.04 3.23 3.27 1w1nA13 TRP 33 HD1 0.08 -0.13 -0.30 -0.04 7.22 6.84 1w1nA13 TRP 33 HE1 0.06 -0.02 -0.02 -0.04 10.20 10.18 1w1nA13 TRP 33 HE3 0.06 -0.03 0.02 -0.04 7.59 7.60 1w1nA13 TRP 33 HZ2 0.04 -0.01 0.03 -0.04 7.44 7.46 1w1nA13 TRP 33 HZ3 0.06 -0.05 -0.00 -0.04 7.13 7.10 1w1nA13 TRP 33 HH2 0.05 -0.05 0.02 -0.04 7.19 7.18