============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 12 0.900 11.667 53.485 48.450 -99.200 -91.000 TYR 14 0.840 20.919 57.988 51.017 -99.200 -91.000 PHE 22 1.000 20.344 52.170 35.505 -99.200 -91.000 HIS 30 0.900 17.641 54.628 26.438 -99.200 -91.000 PHE 31 1.000 21.529 63.811 22.507 -99.200 -91.000 PHE 34 1.000 17.194 60.733 17.671 -99.200 -91.000 TRP 39 1.040 15.672 53.391 18.404 -99.200 -91.000 TRP6 39 1.020 15.956 54.701 20.321 -99.200 -91.000 HIS 41 0.900 13.540 55.139 10.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fkwN1 ALA 1 HA -0.00 -0.11 0.21 -0.75 4.34 3.68 2fkwN1 ALA 1 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.36 2fkwN1 THR 2 H -0.00 0.02 0.08 -0.55 8.28 7.83 2fkwN1 THR 2 HA -0.00 0.02 0.39 -0.75 4.39 4.05 2fkwN1 THR 2 HB -0.00 -0.02 0.16 -0.04 4.32 4.41 2fkwN1 THR 2 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.00 2fkwN1 LEU 3 H -0.00 0.08 0.18 -0.55 8.37 8.08 2fkwN1 LEU 3 HA 0.00 0.21 0.82 -0.75 4.35 4.62 2fkwN1 LEU 3 HB2 0.01 -0.04 0.00 -0.04 1.64 1.57 2fkwN1 LEU 3 HB3 0.01 -0.14 -0.04 -0.04 1.64 1.43 2fkwN1 LEU 3 HG 0.00 0.07 -0.06 -0.04 1.64 1.61 2fkwN1 LEU 3 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2fkwN1 LEU 3 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 2fkwN1 THR 4 H 0.00 0.12 0.14 -0.55 8.28 7.99 2fkwN1 THR 4 HA -0.00 0.18 0.59 -0.75 4.39 4.40 2fkwN1 THR 4 HB 0.00 -0.04 0.16 -0.04 4.32 4.40 2fkwN1 THR 4 HG23 0.00 0.06 0.09 -0.04 1.22 1.33 2fkwN1 ALA 5 H -0.00 0.20 0.17 -0.55 8.40 8.22 2fkwN1 ALA 5 HA -0.01 0.13 0.33 -0.75 4.34 4.04 2fkwN1 ALA 5 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2fkwN1 GLU 6 H 0.00 0.07 -0.17 -0.55 8.60 7.95 2fkwN1 GLU 6 HA 0.01 0.13 0.33 -0.75 4.29 4.01 2fkwN1 GLU 6 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 2fkwN1 GLU 6 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2fkwN1 GLU 6 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 2fkwN1 GLU 6 HG3 0.01 0.02 0.04 -0.04 2.34 2.38 2fkwN1 GLN 7 H 0.01 0.04 -0.14 -0.55 8.47 7.83 2fkwN1 GLN 7 HA 0.02 0.09 0.42 -0.75 4.36 4.14 2fkwN1 GLN 7 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2fkwN1 GLN 7 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 2fkwN1 GLN 7 HG2 0.01 0.07 0.04 -0.04 2.40 2.48 2fkwN1 GLN 7 HG3 0.01 -0.11 0.06 -0.04 2.39 2.30 2fkwN1 GLN 7 HE21 0.00 0.06 0.03 -0.04 6.97 7.02 2fkwN1 GLN 7 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 2fkwN1 SER 8 H 0.01 0.54 -0.37 -0.55 8.46 8.10 2fkwN1 SER 8 HA 0.03 0.04 0.50 -0.75 4.49 4.31 2fkwN1 SER 8 HB2 0.00 0.09 -0.04 -0.04 3.95 3.96 2fkwN1 SER 8 HB3 -0.00 0.14 0.11 -0.04 3.93 4.14 2fkwN1 GLU 9 H 0.02 0.48 -0.06 -0.55 8.60 8.49 2fkwN1 GLU 9 HA 0.06 0.01 0.38 -0.75 4.29 3.99 2fkwN1 GLU 9 HB2 0.03 0.09 0.20 -0.04 2.09 2.36 2fkwN1 GLU 9 HB3 0.04 -0.02 0.00 -0.04 1.99 1.96 2fkwN1 GLU 9 HG2 0.00 0.11 0.10 -0.04 2.34 2.51 2fkwN1 GLU 9 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 2fkwN1 GLU 10 H 0.05 0.51 -0.10 -0.55 8.60 8.52 2fkwN1 GLU 10 HA 0.09 0.02 0.44 -0.75 4.29 4.08 2fkwN1 GLU 10 HB2 0.06 0.08 0.13 -0.04 2.09 2.31 2fkwN1 GLU 10 HB3 0.09 -0.02 0.02 -0.04 1.99 2.04 2fkwN1 GLU 10 HG2 0.05 -0.02 0.04 -0.04 2.34 2.36 2fkwN1 GLU 10 HG3 0.04 0.15 0.10 -0.04 2.34 2.58 2fkwN1 LEU 11 H 0.08 0.53 -0.22 -0.55 8.37 8.21 2fkwN1 LEU 11 HA 0.10 0.01 0.45 -0.75 4.35 4.16 2fkwN1 LEU 11 HB2 0.03 0.02 0.14 -0.04 1.64 1.80 2fkwN1 LEU 11 HB3 0.07 0.13 0.23 -0.04 1.64 2.02 2fkwN1 LEU 11 HG 0.09 -0.04 -0.22 -0.04 1.64 1.43 2fkwN1 LEU 11 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2fkwN1 LEU 11 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 2fkwN1 HIS 12 H 0.18 0.55 -0.12 -0.55 8.41 8.48 2fkwN1 HIS 12 HA 0.05 -0.02 0.28 -0.75 4.63 4.18 2fkwN1 HIS 12 HB2 0.02 0.15 0.14 -0.04 3.26 3.53 2fkwN1 HIS 12 HB3 0.02 0.07 0.07 -0.04 3.20 3.33 2fkwN1 HIS 12 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 2fkwN1 HIS 12 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 2fkwN1 LYS 13 H 0.12 0.44 -0.41 -0.55 8.42 8.02 2fkwN1 LYS 13 HA -0.03 -0.01 0.51 -0.75 4.32 4.04 2fkwN1 LYS 13 HB2 0.05 0.30 0.20 -0.04 1.87 2.38 2fkwN1 LYS 13 HB3 -0.13 -0.04 0.02 -0.04 1.79 1.60 2fkwN1 LYS 13 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 2fkwN1 LYS 13 HG3 0.00 -0.05 0.07 -0.04 1.46 1.44 2fkwN1 LYS 13 HD2 0.06 0.37 0.04 -0.04 1.69 2.12 2fkwN1 LYS 13 HD3 0.04 -0.04 0.03 -0.04 1.68 1.66 2fkwN1 LYS 13 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 2fkwN1 LYS 13 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2fkwN1 TYR 14 H 0.25 0.48 -0.10 -0.55 8.29 8.37 2fkwN1 TYR 14 HA -0.02 0.02 0.53 -0.75 4.56 4.33 2fkwN1 TYR 14 HB2 -0.01 0.25 0.21 -0.04 3.06 3.47 2fkwN1 TYR 14 HB3 -0.01 -0.05 0.01 -0.04 2.98 2.89 2fkwN1 TYR 14 HD2 0.00 0.11 0.10 -0.04 7.15 7.33 2fkwN1 TYR 14 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 2fkwN1 VAL 15 H 0.01 0.34 -0.15 -0.55 8.24 7.89 2fkwN1 VAL 15 HA -0.02 0.04 0.49 -0.75 4.13 3.88 2fkwN1 VAL 15 HB -0.46 0.11 0.17 -0.04 2.12 1.89 2fkwN1 VAL 15 HG13 -0.11 -0.01 -0.06 -0.04 0.97 0.74 2fkwN1 VAL 15 HG23 0.02 0.03 -0.01 -0.04 0.95 0.96 2fkwN1 ILE 16 H -0.21 0.69 -0.03 -0.55 8.25 8.15 2fkwN1 ILE 16 HA -0.12 0.02 0.45 -0.75 4.18 3.77 2fkwN1 ILE 16 HB -0.09 0.10 0.20 -0.04 1.89 2.06 2fkwN1 ILE 16 HG12 -0.41 0.15 0.09 -0.04 1.49 1.28 2fkwN1 ILE 16 HG13 -0.01 -0.03 0.01 -0.04 1.21 1.14 2fkwN1 ILE 16 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.76 2fkwN1 ILE 16 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 2fkwN1 ASP 17 H -0.09 0.65 -0.06 -0.55 8.40 8.35 2fkwN1 ASP 17 HA -0.04 0.00 0.45 -0.75 4.63 4.29 2fkwN1 ASP 17 HB2 -0.14 0.14 0.25 -0.04 2.71 2.93 2fkwN1 ASP 17 HB3 -0.08 -0.04 -0.05 -0.04 2.70 2.50 2fkwN1 GLY 18 H -0.01 0.70 -0.13 -0.55 8.43 8.44 2fkwN1 GLY 18 HA2 0.04 -0.01 0.51 -0.51 4.01 4.04 2fkwN1 GLY 18 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 2fkwN1 THR 19 H -0.01 0.57 -0.18 -0.55 8.28 8.11 2fkwN1 THR 19 HA 0.03 0.00 0.44 -0.75 4.39 4.11 2fkwN1 THR 19 HB -0.02 0.19 0.22 -0.04 4.32 4.67 2fkwN1 THR 19 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.13 2fkwN1 ARG 20 H 0.01 0.48 -0.19 -0.55 8.46 8.21 2fkwN1 ARG 20 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 2fkwN1 ARG 20 HB2 -0.00 0.16 0.22 -0.04 1.90 2.23 2fkwN1 ARG 20 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 2fkwN1 ARG 20 HG2 0.00 -0.07 0.04 -0.04 1.67 1.60 2fkwN1 ARG 20 HG3 -0.01 0.31 0.12 -0.04 1.67 2.04 2fkwN1 ARG 20 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2fkwN1 ARG 20 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2fkwN1 VAL 21 H 0.04 0.58 -0.06 -0.55 8.24 8.24 2fkwN1 VAL 21 HA 0.02 -0.00 0.50 -0.75 4.13 3.90 2fkwN1 VAL 21 HB 0.06 0.14 0.20 -0.04 2.12 2.47 2fkwN1 VAL 21 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2fkwN1 VAL 21 HG23 0.01 0.06 0.07 -0.04 0.95 1.05 2fkwN1 PHE 22 H 0.19 0.59 -0.17 -0.55 8.34 8.40 2fkwN1 PHE 22 HA 0.01 -0.00 0.48 -0.75 4.62 4.36 2fkwN1 PHE 22 HB2 0.01 0.08 0.16 -0.04 3.15 3.36 2fkwN1 PHE 22 HB3 0.00 0.13 0.20 -0.04 3.06 3.36 2fkwN1 PHE 22 HD2 0.01 0.01 -0.09 -0.04 7.28 7.17 2fkwN1 PHE 22 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 2fkwN1 PHE 22 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 2fkwN1 LEU 23 H 0.17 0.67 -0.00 -0.55 8.37 8.66 2fkwN1 LEU 23 HA 0.11 -0.02 0.40 -0.75 4.35 4.09 2fkwN1 LEU 23 HB2 0.08 0.02 0.12 -0.04 1.64 1.81 2fkwN1 LEU 23 HB3 0.05 0.16 0.24 -0.04 1.64 2.04 2fkwN1 LEU 23 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 2fkwN1 LEU 23 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 2fkwN1 LEU 23 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 2fkwN1 GLY 24 H 0.02 0.78 -0.01 -0.55 8.43 8.68 2fkwN1 GLY 24 HA2 0.00 -0.02 0.44 -0.51 4.01 3.92 2fkwN1 GLY 24 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2fkwN1 LEU 25 H -0.05 0.64 -0.06 -0.55 8.37 8.35 2fkwN1 LEU 25 HA -0.03 -0.01 0.48 -0.75 4.35 4.04 2fkwN1 LEU 25 HB2 -0.22 0.13 0.17 -0.04 1.64 1.68 2fkwN1 LEU 25 HB3 -0.12 -0.06 0.08 -0.04 1.64 1.50 2fkwN1 LEU 25 HG -0.05 0.18 0.13 -0.04 1.64 1.86 2fkwN1 LEU 25 HD13 -0.07 -0.02 -0.00 -0.04 0.93 0.79 2fkwN1 LEU 25 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 2fkwN1 ALA 26 H -0.09 0.49 -0.29 -0.55 8.40 7.96 2fkwN1 ALA 26 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 2fkwN1 ALA 26 HB3 0.03 0.04 0.12 -0.04 1.41 1.55 2fkwN1 LEU 27 H 0.04 0.71 0.05 -0.55 8.37 8.62 2fkwN1 LEU 27 HA 0.11 0.00 0.53 -0.75 4.35 4.24 2fkwN1 LEU 27 HB2 0.03 0.12 0.23 -0.04 1.64 1.97 2fkwN1 LEU 27 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 2fkwN1 LEU 27 HG 0.01 0.17 0.07 -0.04 1.64 1.85 2fkwN1 LEU 27 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.84 2fkwN1 LEU 27 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2fkwN1 VAL 28 H 0.06 0.61 -0.07 -0.55 8.24 8.29 2fkwN1 VAL 28 HA 0.17 -0.01 0.32 -0.75 4.13 3.86 2fkwN1 VAL 28 HB 0.05 0.15 0.21 -0.04 2.12 2.49 2fkwN1 VAL 28 HG13 0.11 -0.02 -0.07 -0.04 0.97 0.95 2fkwN1 VAL 28 HG23 0.03 0.02 0.07 -0.04 0.95 1.03 2fkwN1 ALA 29 H 0.08 0.54 -0.15 -0.55 8.40 8.32 2fkwN1 ALA 29 HA 0.04 -0.02 0.33 -0.75 4.34 3.94 2fkwN1 ALA 29 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2fkwN1 HIS 30 H 0.27 0.73 -0.05 -0.55 8.41 8.81 2fkwN1 HIS 30 HA 0.15 -0.01 0.49 -0.75 4.63 4.50 2fkwN1 HIS 30 HB2 0.14 0.11 0.24 -0.04 3.26 3.71 2fkwN1 HIS 30 HB3 0.28 -0.05 0.05 -0.04 3.20 3.44 2fkwN1 HIS 30 HD2 0.02 -0.02 0.01 -0.04 6.97 6.93 2fkwN1 HIS 30 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 2fkwN1 PHE 31 H 0.36 0.70 -0.05 -0.55 8.34 8.80 2fkwN1 PHE 31 HA 0.15 -0.01 0.45 -0.75 4.62 4.45 2fkwN1 PHE 31 HB2 0.05 -0.05 0.12 -0.04 3.15 3.23 2fkwN1 PHE 31 HB3 0.08 0.18 0.26 -0.04 3.06 3.53 2fkwN1 PHE 31 HD2 0.03 0.01 0.03 -0.04 7.28 7.32 2fkwN1 PHE 31 HE2 0.07 -0.01 -0.02 -0.04 7.38 7.38 2fkwN1 PHE 31 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.30 2fkwN1 LEU 32 H 0.13 0.74 0.02 -0.55 8.37 8.71 2fkwN1 LEU 32 HA -0.31 -0.02 0.32 -0.75 4.35 3.58 2fkwN1 LEU 32 HB2 0.02 0.09 0.16 -0.04 1.64 1.88 2fkwN1 LEU 32 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2fkwN1 LEU 32 HG 0.13 0.08 0.04 -0.04 1.64 1.85 2fkwN1 LEU 32 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 2fkwN1 LEU 32 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2fkwN1 ALA 33 H 0.08 0.48 -0.31 -0.55 8.40 8.10 2fkwN1 ALA 33 HA 0.03 -0.01 0.47 -0.75 4.34 4.07 2fkwN1 ALA 33 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 2fkwN1 PHE 34 H 0.40 0.64 0.02 -0.55 8.34 8.85 2fkwN1 PHE 34 HA 0.12 0.07 0.55 -0.75 4.62 4.61 2fkwN1 PHE 34 HB2 0.02 -0.08 0.12 -0.04 3.15 3.16 2fkwN1 PHE 34 HB3 0.00 0.12 0.28 -0.04 3.06 3.42 2fkwN1 PHE 34 HD2 -0.33 -0.03 -0.04 -0.04 7.28 6.84 2fkwN1 PHE 34 HE2 -0.12 -0.04 -0.02 -0.04 7.38 7.16 2fkwN1 PHE 34 HZ -0.06 -0.06 -0.01 -0.04 7.32 7.14 2fkwN1 SER 35 H -0.05 0.53 -0.10 -0.55 8.46 8.28 2fkwN1 SER 35 HA -0.28 0.03 0.29 -0.75 4.49 3.78 2fkwN1 SER 35 HB2 -0.26 0.08 0.09 -0.04 3.95 3.82 2fkwN1 SER 35 HB3 -0.19 -0.09 0.02 -0.04 3.93 3.63 2fkwN1 ALA 36 H -0.08 0.35 -0.16 -0.55 8.40 7.97 2fkwN1 ALA 36 HA -0.08 0.09 0.54 -0.75 4.34 4.14 2fkwN1 ALA 36 HB3 -0.05 -0.04 0.12 -0.04 1.41 1.40 2fkwN1 THR 37 H -0.08 0.50 -0.33 -0.55 8.28 7.82 2fkwN1 THR 37 HA -0.01 0.10 0.66 -0.75 4.39 4.39 2fkwN1 THR 37 HB 0.07 0.66 0.23 -0.04 4.32 5.24 2fkwN1 THR 37 HG23 0.16 -0.02 -0.04 -0.04 1.22 1.28 2fkwN1 PRO 38 HA -0.04 0.17 0.44 -0.51 4.44 4.50 2fkwN1 PRO 38 HB2 0.02 -0.04 0.01 -0.04 2.28 2.24 2fkwN1 PRO 38 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 2fkwN1 PRO 38 HG2 0.01 -0.01 0.09 -0.04 2.03 2.07 2fkwN1 PRO 38 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2fkwN1 PRO 38 HD2 0.02 0.04 0.19 -0.04 3.68 3.89 2fkwN1 PRO 38 HD3 -0.00 0.19 0.27 -0.04 3.65 4.07 2fkwN1 TRP 39 H 0.17 0.05 -0.51 -0.55 7.97 7.13 2fkwN1 TRP 39 HA -0.13 -0.08 0.44 -0.75 4.62 4.09 2fkwN1 TRP 39 HB2 -0.04 -0.06 0.04 -0.04 3.23 3.13 2fkwN1 TRP 39 HB3 -0.04 0.17 -0.02 -0.04 3.23 3.30 2fkwN1 TRP 39 HD1 -0.04 -0.07 0.06 -0.04 7.22 7.13 2fkwN1 TRP 39 HE1 0.03 -0.03 -0.01 -0.04 10.20 10.15 2fkwN1 TRP 39 HE3 0.09 0.08 -0.28 -0.04 7.59 7.44 2fkwN1 TRP 39 HZ2 0.09 -0.03 -0.03 -0.04 7.44 7.43 2fkwN1 TRP 39 HZ3 0.19 0.10 0.00 -0.04 7.13 7.38 2fkwN1 TRP 39 HH2 0.19 -0.03 -0.03 -0.04 7.19 7.28 2fkwN1 LEU 40 H -0.30 0.04 0.18 -0.55 8.37 7.74 2fkwN1 LEU 40 HA -0.49 -0.07 0.33 -0.75 4.35 3.37 2fkwN1 LEU 40 HB2 -0.51 0.33 -0.02 -0.04 1.64 1.39 2fkwN1 LEU 40 HB3 -0.18 -0.04 0.22 -0.04 1.64 1.59 2fkwN1 LEU 40 HG -2.17 -0.08 -0.14 -0.04 1.64 -0.79 2fkwN1 LEU 40 HD13 -0.78 0.00 -0.03 -0.04 0.93 0.08 2fkwN1 LEU 40 HD23 -0.23 -0.02 0.05 -0.04 0.89 0.66 2fkwN1 HIS 41 H -0.41 0.43 -0.56 -0.55 8.41 7.31 2fkwN1 HIS 41 HA -0.07 0.07 0.15 -0.75 4.63 4.02 2fkwN1 HIS 41 HB2 -0.06 0.09 -0.03 -0.04 3.26 3.23 2fkwN1 HIS 41 HB3 -0.04 -0.04 0.02 -0.04 3.20 3.09 2fkwN1 HIS 41 HD2 -0.00 0.03 0.00 -0.04 6.97 6.95 2fkwN1 HIS 41 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.65