============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 -5.825 -2.257 -0.918 -99.200 -91.000 PHE 22 1.000 -0.149 -1.478 5.772 -99.200 -91.000 HIS 24 0.900 -9.890 2.371 3.200 -99.200 -91.000 HIS 25 0.900 -7.823 3.536 -0.556 -99.200 -91.000 HIS 31 0.900 3.969 0.733 5.304 -99.200 -91.000 HIS 35 0.900 9.108 1.337 2.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2enhA19 GLY 1 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 2enhA19 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2enhA19 SER 2 H -0.00 0.15 0.03 -0.55 8.46 8.09 2enhA19 SER 2 HA -0.00 0.08 0.61 -0.75 4.49 4.43 2enhA19 SER 2 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2enhA19 SER 2 HB3 -0.00 0.15 -0.20 -0.04 3.93 3.84 2enhA19 SER 3 H -0.00 0.27 0.16 -0.55 8.46 8.35 2enhA19 SER 3 HA -0.00 0.14 0.75 -0.75 4.49 4.62 2enhA19 SER 3 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2enhA19 SER 3 HB3 -0.00 0.01 -0.19 -0.04 3.93 3.71 2enhA19 GLY 4 H -0.00 0.19 0.16 -0.55 8.43 8.23 2enhA19 GLY 4 HA2 -0.00 0.19 0.70 -0.51 4.01 4.40 2enhA19 GLY 4 HA3 -0.00 0.03 0.30 -0.51 4.01 3.83 2enhA19 SER 5 H -0.00 0.27 0.14 -0.55 8.46 8.33 2enhA19 SER 5 HA -0.00 0.08 0.75 -0.75 4.49 4.57 2enhA19 SER 5 HB2 -0.00 0.08 -0.19 -0.04 3.95 3.80 2enhA19 SER 5 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2enhA19 SER 6 H -0.00 0.09 0.09 -0.55 8.46 8.09 2enhA19 SER 6 HA 0.00 0.21 0.81 -0.75 4.49 4.75 2enhA19 SER 6 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 2enhA19 SER 6 HB3 0.00 0.07 -0.00 -0.04 3.93 3.96 2enhA19 GLY 7 H 0.00 0.02 -0.01 -0.55 8.43 7.90 2enhA19 GLY 7 HA2 0.00 0.07 0.40 -0.51 4.01 3.98 2enhA19 GLY 7 HA3 0.00 0.09 0.41 -0.51 4.01 4.00 2enhA19 THR 8 H 0.00 0.07 0.07 -0.55 8.28 7.88 2enhA19 THR 8 HA 0.00 0.06 0.40 -0.75 4.39 4.10 2enhA19 THR 8 HB 0.01 0.05 0.07 -0.04 4.32 4.40 2enhA19 THR 8 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 2enhA19 GLY 9 H 0.01 0.21 0.16 -0.55 8.43 8.27 2enhA19 GLY 9 HA2 0.03 0.12 0.69 -0.51 4.01 4.34 2enhA19 GLY 9 HA3 0.03 0.06 0.26 -0.51 4.01 3.85 2enhA19 GLU 10 H 0.04 0.12 0.12 -0.55 8.60 8.34 2enhA19 GLU 10 HA 0.04 -0.03 0.39 -0.75 4.29 3.95 2enhA19 GLU 10 HB2 0.08 -0.02 0.21 -0.04 2.09 2.31 2enhA19 GLU 10 HB3 0.09 0.05 0.08 -0.04 1.99 2.16 2enhA19 GLU 10 HG2 0.04 0.01 0.08 -0.04 2.34 2.42 2enhA19 GLU 10 HG3 0.04 -0.01 0.11 -0.04 2.34 2.43 2enhA19 LYS 11 H 0.05 0.05 0.19 -0.55 8.42 8.15 2enhA19 LYS 11 HA 0.14 0.43 1.04 -0.75 4.32 5.17 2enhA19 LYS 11 HB2 0.04 -0.01 0.17 -0.04 1.87 2.02 2enhA19 LYS 11 HB3 0.03 0.06 -0.03 -0.04 1.79 1.82 2enhA19 LYS 11 HG2 0.02 -0.00 0.07 -0.04 1.46 1.50 2enhA19 LYS 11 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2enhA19 LYS 11 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2enhA19 LYS 11 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.62 2enhA19 LYS 11 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2enhA19 LYS 11 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 2enhA19 PRO 12 HA -0.03 0.09 0.39 -0.51 4.44 4.38 2enhA19 PRO 12 HB2 -0.22 0.02 0.07 -0.04 2.28 2.11 2enhA19 PRO 12 HB3 -0.05 0.00 0.10 -0.04 2.02 2.03 2enhA19 PRO 12 HG2 0.02 0.05 -0.08 -0.04 2.03 1.98 2enhA19 PRO 12 HG3 0.03 0.00 0.01 -0.04 2.03 2.03 2enhA19 PRO 12 HD2 0.21 0.40 -0.43 -0.04 3.68 3.82 2enhA19 PRO 12 HD3 0.07 -0.11 -0.04 -0.04 3.65 3.53 2enhA19 TYR 13 H 0.25 0.14 -0.85 -0.55 8.29 7.27 2enhA19 TYR 13 HA 0.05 0.14 0.86 -0.75 4.56 4.86 2enhA19 TYR 13 HB2 0.12 0.09 -0.11 -0.04 3.06 3.12 2enhA19 TYR 13 HB3 0.10 -0.05 -0.15 -0.04 2.98 2.85 2enhA19 TYR 13 HD2 0.05 0.08 -0.11 -0.04 7.15 7.12 2enhA19 TYR 13 HE2 0.03 0.02 -0.02 -0.04 6.85 6.83 2enhA19 GLU 14 H 0.11 0.22 0.14 -0.55 8.60 8.52 2enhA19 GLU 14 HA 0.14 0.35 0.81 -0.75 4.29 4.83 2enhA19 GLU 14 HB2 0.04 -0.06 -0.05 -0.04 2.09 1.97 2enhA19 GLU 14 HB3 0.05 -0.02 -0.08 -0.04 1.99 1.90 2enhA19 GLU 14 HG2 0.01 -0.04 -0.05 -0.04 2.34 2.23 2enhA19 GLU 14 HG3 0.03 0.27 0.15 -0.04 2.34 2.75 2enhA19 CYS 15 H 0.12 0.33 0.07 -0.55 8.50 8.47 2enhA19 CYS 15 HA 0.15 0.19 0.70 -0.75 4.58 4.87 2enhA19 CYS 15 HB2 0.24 0.12 0.05 -0.04 2.97 3.34 2enhA19 CYS 15 HB3 0.20 -0.37 0.22 -0.04 2.97 2.98 2enhA19 ASP 16 H 0.08 0.24 0.16 -0.55 8.40 8.33 2enhA19 ASP 16 HA 0.02 0.18 0.54 -0.75 4.63 4.62 2enhA19 ASP 16 HB2 0.03 0.00 0.14 -0.04 2.71 2.85 2enhA19 ASP 16 HB3 0.01 0.05 0.22 -0.04 2.70 2.94 2enhA19 VAL 17 H 0.03 -0.22 -0.85 -0.55 8.24 6.66 2enhA19 VAL 17 HA -0.11 0.28 0.88 -0.75 4.13 4.44 2enhA19 VAL 17 HB -0.52 -0.13 0.02 -0.04 2.12 1.46 2enhA19 VAL 17 HG13 -0.78 0.02 -0.08 -0.04 0.97 0.10 2enhA19 VAL 17 HG23 -0.14 0.07 -0.19 -0.04 0.95 0.65 2enhA19 CYS 18 H 0.08 -0.12 0.08 -0.55 8.50 8.00 2enhA19 CYS 18 HA 0.04 0.31 0.87 -0.75 4.58 5.04 2enhA19 CYS 18 HB2 0.14 0.06 0.08 -0.04 2.97 3.21 2enhA19 CYS 18 HB3 0.22 0.07 -0.04 -0.04 2.97 3.19 2enhA19 ARG 19 H 0.06 -0.03 0.05 -0.55 8.46 7.99 2enhA19 ARG 19 HA 0.04 0.22 0.42 -0.75 4.34 4.26 2enhA19 ARG 19 HB2 0.01 0.24 0.14 -0.04 1.90 2.26 2enhA19 ARG 19 HB3 0.01 -0.02 0.20 -0.04 1.80 1.94 2enhA19 ARG 19 HG2 0.01 -0.09 -0.46 -0.04 1.67 1.09 2enhA19 ARG 19 HG3 0.01 0.01 -0.15 -0.04 1.67 1.50 2enhA19 ARG 19 HD2 0.02 0.07 0.01 -0.04 3.22 3.28 2enhA19 ARG 19 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.09 2enhA19 LYS 20 H 0.08 -0.18 -0.05 -0.55 8.42 7.72 2enhA19 LYS 20 HA -0.11 0.20 0.41 -0.75 4.32 4.08 2enhA19 LYS 20 HB2 0.01 -0.15 0.06 -0.04 1.87 1.75 2enhA19 LYS 20 HB3 -0.52 0.02 0.03 -0.04 1.79 1.28 2enhA19 LYS 20 HG2 0.04 0.05 -0.08 -0.04 1.46 1.43 2enhA19 LYS 20 HG3 0.04 0.01 -0.02 -0.04 1.46 1.44 2enhA19 LYS 20 HD2 -0.24 0.02 0.09 -0.04 1.69 1.52 2enhA19 LYS 20 HD3 -0.05 0.04 0.00 -0.04 1.68 1.63 2enhA19 LYS 20 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2enhA19 LYS 20 HE3 -0.90 -0.03 -0.01 -0.04 2.99 2.01 2enhA19 ALA 21 H -0.58 0.18 0.15 -0.55 8.40 7.60 2enhA19 ALA 21 HA -0.02 0.40 0.88 -0.75 4.34 4.84 2enhA19 ALA 21 HB3 -0.09 0.02 0.04 -0.04 1.41 1.34 2enhA19 PHE 22 H 0.23 0.49 0.18 -0.55 8.34 8.68 2enhA19 PHE 22 HA -0.01 0.19 0.87 -0.75 4.62 4.92 2enhA19 PHE 22 HB2 -0.04 0.06 -0.19 -0.04 3.15 2.94 2enhA19 PHE 22 HB3 -0.04 -0.15 0.05 -0.04 3.06 2.88 2enhA19 PHE 22 HD2 -0.04 0.01 -0.20 -0.04 7.28 7.01 2enhA19 PHE 22 HE2 -0.22 -0.04 -0.13 -0.04 7.38 6.95 2enhA19 PHE 22 HZ -1.09 -0.00 -0.06 -0.04 7.32 6.13 2enhA19 SER 23 H 0.17 0.03 0.14 -0.55 8.46 8.26 2enhA19 SER 23 HA 0.11 0.47 0.83 -0.75 4.49 5.15 2enhA19 SER 23 HB2 0.08 0.02 0.03 -0.04 3.95 4.04 2enhA19 SER 23 HB3 0.07 0.05 0.05 -0.04 3.93 4.06 2enhA19 HIS 24 H 0.10 0.01 0.14 -0.55 8.41 8.12 2enhA19 HIS 24 HA -0.12 0.22 0.67 -0.75 4.63 4.64 2enhA19 HIS 24 HB2 -0.05 0.09 0.13 -0.04 3.26 3.39 2enhA19 HIS 24 HB3 -0.15 -0.20 0.06 -0.04 3.20 2.86 2enhA19 HIS 24 HD2 0.02 0.08 0.04 -0.04 6.97 7.07 2enhA19 HIS 24 HE1 0.19 0.07 0.04 -0.04 7.75 8.00 2enhA19 HIS 25 H -0.72 0.21 0.15 -0.55 8.41 7.51 2enhA19 HIS 25 HA -1.41 0.15 0.33 -0.75 4.63 2.94 2enhA19 HIS 25 HB2 -0.08 0.06 0.06 -0.04 3.26 3.27 2enhA19 HIS 25 HB3 -0.47 0.07 0.13 -0.04 3.20 2.89 2enhA19 HIS 25 HD2 -0.03 0.04 -0.11 -0.04 6.97 6.81 2enhA19 HIS 25 HE1 0.10 0.05 0.02 -0.04 7.75 7.88 2enhA19 ALA 26 H -0.83 0.09 -0.16 -0.55 8.40 6.95 2enhA19 ALA 26 HA -0.46 0.11 0.37 -0.75 4.34 3.61 2enhA19 ALA 26 HB3 -0.20 0.04 0.05 -0.04 1.41 1.25 2enhA19 SER 27 H -0.15 0.06 -0.22 -0.55 8.46 7.61 2enhA19 SER 27 HA -0.18 0.07 0.26 -0.75 4.49 3.88 2enhA19 SER 27 HB2 -0.08 0.15 0.03 -0.04 3.95 4.01 2enhA19 SER 27 HB3 -0.07 0.05 0.01 -0.04 3.93 3.88 2enhA19 LEU 28 H -0.37 0.20 -1.06 -0.55 8.37 6.59 2enhA19 LEU 28 HA -0.92 0.06 0.55 -0.75 4.35 3.29 2enhA19 LEU 28 HB2 -0.14 -0.02 -0.11 -0.04 1.64 1.33 2enhA19 LEU 28 HB3 -0.11 0.23 0.15 -0.04 1.64 1.87 2enhA19 LEU 28 HG 0.03 -0.01 -0.31 -0.04 1.64 1.32 2enhA19 LEU 28 HD13 0.11 -0.02 -0.30 -0.04 0.93 0.68 2enhA19 LEU 28 HD23 0.24 0.03 -0.09 -0.04 0.89 1.02 2enhA19 THR 29 H -0.15 0.47 0.20 -0.55 8.28 8.26 2enhA19 THR 29 HA -0.01 0.02 0.36 -0.75 4.39 4.00 2enhA19 THR 29 HB -0.03 0.01 0.13 -0.04 4.32 4.39 2enhA19 THR 29 HG23 -0.10 0.03 -0.07 -0.04 1.22 1.03 2enhA19 GLN 30 H -0.15 0.64 -0.38 -0.55 8.47 8.04 2enhA19 GLN 30 HA -0.07 0.08 0.45 -0.75 4.36 4.07 2enhA19 GLN 30 HB2 -0.12 0.04 -0.12 -0.04 2.15 1.90 2enhA19 GLN 30 HB3 -0.07 0.01 -0.09 -0.04 2.02 1.83 2enhA19 GLN 30 HG2 -0.06 0.03 -0.02 -0.04 2.40 2.31 2enhA19 GLN 30 HG3 -0.08 -0.05 -0.09 -0.04 2.39 2.13 2enhA19 GLN 30 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.84 2enhA19 GLN 30 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.53 2enhA19 HIS 31 H -0.13 0.25 -0.37 -0.55 8.41 7.62 2enhA19 HIS 31 HA -0.11 0.04 0.53 -0.75 4.63 4.35 2enhA19 HIS 31 HB2 -0.23 -0.00 0.15 -0.04 3.26 3.14 2enhA19 HIS 31 HB3 -0.53 0.10 0.37 -0.04 3.20 3.10 2enhA19 HIS 31 HD2 0.08 -0.02 -0.12 -0.04 6.97 6.86 2enhA19 HIS 31 HE1 0.17 0.02 -0.05 -0.04 7.75 7.84 2enhA19 GLN 32 H 0.09 0.68 0.04 -0.55 8.47 8.73 2enhA19 GLN 32 HA 0.12 -0.10 0.28 -0.75 4.36 3.90 2enhA19 GLN 32 HB2 0.04 0.16 0.03 -0.04 2.15 2.34 2enhA19 GLN 32 HB3 0.08 0.06 -0.06 -0.04 2.02 2.05 2enhA19 GLN 32 HG2 0.23 -0.07 -0.00 -0.04 2.40 2.52 2enhA19 GLN 32 HG3 0.10 -0.01 -0.05 -0.04 2.39 2.39 2enhA19 GLN 32 HE21 0.11 0.01 -0.03 -0.04 6.97 7.02 2enhA19 GLN 32 HE22 0.12 0.13 -0.03 -0.04 7.69 7.86 2enhA19 ARG 33 H -0.10 0.11 -1.06 -0.55 8.46 6.85 2enhA19 ARG 33 HA -0.06 0.02 0.31 -0.75 4.34 3.85 2enhA19 ARG 33 HB2 -0.11 0.24 0.12 -0.04 1.90 2.11 2enhA19 ARG 33 HB3 -0.08 -0.06 -0.04 -0.04 1.80 1.57 2enhA19 ARG 33 HG2 -0.05 -0.07 0.05 -0.04 1.67 1.56 2enhA19 ARG 33 HG3 -0.04 -0.06 0.03 -0.04 1.67 1.57 2enhA19 ARG 33 HD2 -0.06 0.08 -0.07 -0.04 3.22 3.13 2enhA19 ARG 33 HD3 -0.04 -0.13 0.06 -0.04 3.22 3.07 2enhA19 VAL 34 H -0.33 0.60 -0.05 -0.55 8.24 7.90 2enhA19 VAL 34 HA -0.19 -0.07 0.32 -0.75 4.13 3.43 2enhA19 VAL 34 HB -0.33 -0.07 0.03 -0.04 2.12 1.70 2enhA19 VAL 34 HG13 -0.29 0.00 0.10 -0.04 0.97 0.74 2enhA19 VAL 34 HG23 -1.30 0.05 -0.16 -0.04 0.95 -0.50 2enhA19 HIS 35 H -0.37 0.52 -0.60 -0.55 8.41 7.41 2enhA19 HIS 35 HA -0.03 -0.00 0.76 -0.75 4.63 4.61 2enhA19 HIS 35 HB2 -0.02 0.10 0.02 -0.04 3.26 3.33 2enhA19 HIS 35 HB3 -0.00 -0.06 0.06 -0.04 3.20 3.15 2enhA19 HIS 35 HD2 0.02 -0.03 0.02 -0.04 6.97 6.94 2enhA19 HIS 35 HE1 0.06 0.01 -0.12 -0.04 7.75 7.65 2enhA19 SER 36 H 0.08 0.01 0.12 -0.55 8.46 8.13 2enhA19 SER 36 HA 0.02 0.16 0.56 -0.75 4.49 4.47 2enhA19 SER 36 HB2 0.03 -0.03 0.04 -0.04 3.95 3.96 2enhA19 SER 36 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 2enhA19 GLY 37 H 0.01 0.08 0.11 -0.55 8.43 8.09 2enhA19 GLY 37 HA2 0.02 0.05 0.34 -0.51 4.01 3.90 2enhA19 GLY 37 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 2enhA19 GLU 38 H 0.01 0.19 0.02 -0.55 8.60 8.27 2enhA19 GLU 38 HA 0.01 0.17 0.46 -0.75 4.29 4.17 2enhA19 GLU 38 HB2 0.00 -0.08 0.13 -0.04 2.09 2.10 2enhA19 GLU 38 HB3 0.01 0.15 -0.17 -0.04 1.99 1.93 2enhA19 GLU 38 HG2 0.01 0.00 -0.11 -0.04 2.34 2.20 2enhA19 GLU 38 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.12 2enhA19 LYS 39 H 0.00 0.12 0.11 -0.55 8.42 8.10 2enhA19 LYS 39 HA 0.00 0.04 0.35 -0.75 4.32 3.95 2enhA19 LYS 39 HB2 0.00 -0.07 -0.11 -0.04 1.87 1.65 2enhA19 LYS 39 HB3 0.00 0.07 0.14 -0.04 1.79 1.97 2enhA19 LYS 39 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 2enhA19 LYS 39 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2enhA19 LYS 39 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 2enhA19 LYS 39 HD3 0.00 0.11 -0.10 -0.04 1.68 1.65 2enhA19 LYS 39 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2enhA19 LYS 39 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2enhA19 PRO 40 HA 0.01 0.05 0.38 -0.51 4.44 4.38 2enhA19 PRO 40 HB2 0.01 0.09 -0.10 -0.04 2.28 2.25 2enhA19 PRO 40 HB3 0.02 -0.01 -0.01 -0.04 2.02 1.97 2enhA19 PRO 40 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 2enhA19 PRO 40 HG3 0.00 0.06 -0.03 -0.04 2.03 2.01 2enhA19 PRO 40 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 2enhA19 PRO 40 HD3 0.00 0.03 -0.23 -0.04 3.65 3.41 2enhA19 SER 41 H 0.01 0.11 0.19 -0.55 8.46 8.22 2enhA19 SER 41 HA 0.01 0.18 0.88 -0.75 4.49 4.81 2enhA19 SER 41 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 2enhA19 SER 41 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 2enhA19 GLY 42 H 0.01 0.22 0.15 -0.55 8.43 8.26 2enhA19 GLY 42 HA2 0.01 0.15 0.63 -0.51 4.01 4.29 2enhA19 GLY 42 HA3 0.01 0.04 0.20 -0.51 4.01 3.75 2enhA19 PRO 43 HA 0.00 0.05 0.48 -0.51 4.44 4.47 2enhA19 PRO 43 HB2 0.00 0.03 0.13 -0.04 2.28 2.40 2enhA19 PRO 43 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2enhA19 PRO 43 HG2 0.01 0.04 0.16 -0.04 2.03 2.20 2enhA19 PRO 43 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 2enhA19 PRO 43 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2enhA19 PRO 43 HD3 0.01 0.12 0.14 -0.04 3.65 3.88 2enhA19 SER 44 H 0.00 0.35 0.38 -0.55 8.46 8.66 2enhA19 SER 44 HA 0.00 0.09 0.50 -0.75 4.49 4.33 2enhA19 SER 44 HB2 0.01 0.08 -0.45 -0.04 3.95 3.55 2enhA19 SER 44 HB3 0.00 -0.01 -0.16 -0.04 3.93 3.72 2enhA19 SER 45 H 0.00 0.24 0.10 -0.55 8.46 8.26 2enhA19 SER 45 HA 0.00 0.08 0.77 -0.75 4.49 4.59 2enhA19 SER 45 HB2 0.00 0.01 0.05 -0.04 3.95 3.96 2enhA19 SER 45 HB3 0.00 0.02 -0.20 -0.04 3.93 3.70 2enhA19 GLY 46 H 0.00 0.13 0.03 -0.55 8.43 8.04 2enhA19 GLY 46 HA2 0.00 0.25 0.70 -0.51 4.01 4.44 2enhA19 GLY 46 HA3 0.00 0.06 0.17 -0.51 4.01 3.74