============================================================================= 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 -7.047 22.642 50.192 -99.200 -91.000 TYR 14 0.840 -9.799 32.820 52.207 -99.200 -91.000 PHE 22 1.000 -5.094 29.768 36.473 -99.200 -91.000 HIS 30 0.900 -8.378 26.923 27.790 -99.200 -91.000 PHE 31 1.000 -17.033 31.701 23.795 -99.200 -91.000 PHE 34 1.000 -15.003 26.732 19.253 -99.200 -91.000 TRP 39 1.040 -7.959 24.104 19.855 -99.200 -91.000 TRP6 39 1.020 -9.080 24.732 21.832 -99.200 -91.000 HIS 41 0.900 -9.917 22.145 12.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fkwS1 ALA 1 HA -0.00 -0.09 0.17 -0.75 4.34 3.67 2fkwS1 ALA 1 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.38 2fkwS1 THR 2 H -0.00 0.03 0.08 -0.55 8.28 7.84 2fkwS1 THR 2 HA 0.00 0.03 0.48 -0.75 4.39 4.15 2fkwS1 THR 2 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 2fkwS1 THR 2 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 2fkwS1 LEU 3 H 0.00 0.08 0.16 -0.55 8.37 8.07 2fkwS1 LEU 3 HA 0.00 0.20 0.79 -0.75 4.35 4.58 2fkwS1 LEU 3 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 2fkwS1 LEU 3 HB3 0.01 -0.14 -0.03 -0.04 1.64 1.44 2fkwS1 LEU 3 HG 0.01 0.08 -0.05 -0.04 1.64 1.64 2fkwS1 LEU 3 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.77 2fkwS1 LEU 3 HD23 -0.00 0.03 -0.11 -0.04 0.89 0.77 2fkwS1 THR 4 H 0.00 0.13 0.14 -0.55 8.28 8.00 2fkwS1 THR 4 HA 0.00 0.19 0.62 -0.75 4.39 4.45 2fkwS1 THR 4 HB 0.00 0.01 0.16 -0.04 4.32 4.45 2fkwS1 THR 4 HG23 0.00 0.06 0.08 -0.04 1.22 1.32 2fkwS1 ALA 5 H 0.00 0.21 0.18 -0.55 8.40 8.25 2fkwS1 ALA 5 HA -0.00 0.12 0.35 -0.75 4.34 4.06 2fkwS1 ALA 5 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2fkwS1 GLU 6 H 0.01 0.07 -0.20 -0.55 8.60 7.93 2fkwS1 GLU 6 HA 0.01 0.14 0.41 -0.75 4.29 4.10 2fkwS1 GLU 6 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 2fkwS1 GLU 6 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 2fkwS1 GLU 6 HG2 0.02 0.04 -0.63 -0.04 2.34 1.73 2fkwS1 GLU 6 HG3 0.02 0.04 -0.08 -0.04 2.34 2.28 2fkwS1 GLN 7 H 0.01 0.03 -0.14 -0.55 8.47 7.83 2fkwS1 GLN 7 HA 0.02 0.11 0.57 -0.75 4.36 4.31 2fkwS1 GLN 7 HB2 0.01 -0.02 0.11 -0.04 2.15 2.20 2fkwS1 GLN 7 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 2fkwS1 GLN 7 HG2 0.01 0.08 0.05 -0.04 2.40 2.49 2fkwS1 GLN 7 HG3 0.01 -0.10 0.05 -0.04 2.39 2.31 2fkwS1 GLN 7 HE21 0.00 0.06 0.03 -0.04 6.97 7.02 2fkwS1 GLN 7 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 2fkwS1 SER 8 H 0.01 0.59 -0.28 -0.55 8.46 8.23 2fkwS1 SER 8 HA 0.03 0.05 0.45 -0.75 4.49 4.27 2fkwS1 SER 8 HB2 0.01 0.02 -0.05 -0.04 3.95 3.88 2fkwS1 SER 8 HB3 0.00 0.12 0.08 -0.04 3.93 4.09 2fkwS1 GLU 9 H 0.02 0.41 -0.10 -0.55 8.60 8.38 2fkwS1 GLU 9 HA 0.05 0.03 0.46 -0.75 4.29 4.08 2fkwS1 GLU 9 HB2 0.03 0.08 0.17 -0.04 2.09 2.33 2fkwS1 GLU 9 HB3 0.03 -0.02 0.01 -0.04 1.99 1.98 2fkwS1 GLU 9 HG2 0.00 0.15 0.14 -0.04 2.34 2.59 2fkwS1 GLU 9 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2fkwS1 GLU 10 H 0.05 0.49 -0.16 -0.55 8.60 8.43 2fkwS1 GLU 10 HA 0.09 0.03 0.51 -0.75 4.29 4.16 2fkwS1 GLU 10 HB2 0.05 0.07 0.24 -0.04 2.09 2.41 2fkwS1 GLU 10 HB3 0.08 -0.00 -0.02 -0.04 1.99 2.01 2fkwS1 GLU 10 HG2 0.07 -0.02 0.04 -0.04 2.34 2.40 2fkwS1 GLU 10 HG3 0.06 -0.03 0.07 -0.04 2.34 2.40 2fkwS1 LEU 11 H 0.08 0.48 -0.22 -0.55 8.37 8.16 2fkwS1 LEU 11 HA 0.09 0.03 0.43 -0.75 4.35 4.15 2fkwS1 LEU 11 HB2 0.02 0.02 0.12 -0.04 1.64 1.77 2fkwS1 LEU 11 HB3 0.07 0.10 0.19 -0.04 1.64 1.95 2fkwS1 LEU 11 HG 0.06 -0.04 -0.20 -0.04 1.64 1.41 2fkwS1 LEU 11 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.90 2fkwS1 LEU 11 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2fkwS1 HIS 12 H 0.18 0.57 -0.12 -0.55 8.41 8.48 2fkwS1 HIS 12 HA 0.05 -0.01 0.34 -0.75 4.63 4.25 2fkwS1 HIS 12 HB2 0.02 0.17 0.16 -0.04 3.26 3.58 2fkwS1 HIS 12 HB3 0.03 0.06 0.07 -0.04 3.20 3.31 2fkwS1 HIS 12 HD2 0.01 0.01 -0.05 -0.04 6.97 6.90 2fkwS1 HIS 12 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2fkwS1 LYS 13 H 0.13 0.46 -0.35 -0.55 8.42 8.10 2fkwS1 LYS 13 HA 0.00 -0.00 0.48 -0.75 4.32 4.04 2fkwS1 LYS 13 HB2 0.08 0.34 0.20 -0.04 1.87 2.45 2fkwS1 LYS 13 HB3 -0.13 -0.04 -0.02 -0.04 1.79 1.56 2fkwS1 LYS 13 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 2fkwS1 LYS 13 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.44 2fkwS1 LYS 13 HD2 0.07 0.13 0.10 -0.04 1.69 1.94 2fkwS1 LYS 13 HD3 0.05 -0.01 0.06 -0.04 1.68 1.74 2fkwS1 LYS 13 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 2fkwS1 LYS 13 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2fkwS1 TYR 14 H 0.27 0.43 -0.17 -0.55 8.29 8.27 2fkwS1 TYR 14 HA -0.02 0.01 0.40 -0.75 4.56 4.19 2fkwS1 TYR 14 HB2 -0.01 0.21 0.20 -0.04 3.06 3.42 2fkwS1 TYR 14 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.95 2fkwS1 TYR 14 HD2 0.00 0.10 0.10 -0.04 7.15 7.31 2fkwS1 TYR 14 HE2 0.00 0.00 0.01 -0.04 6.85 6.83 2fkwS1 VAL 15 H -0.01 0.33 -0.25 -0.55 8.24 7.76 2fkwS1 VAL 15 HA -0.03 0.04 0.41 -0.75 4.13 3.79 2fkwS1 VAL 15 HB -0.46 0.10 0.16 -0.04 2.12 1.88 2fkwS1 VAL 15 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 2fkwS1 VAL 15 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 2fkwS1 ILE 16 H -0.21 0.78 0.02 -0.55 8.25 8.30 2fkwS1 ILE 16 HA -0.10 0.02 0.59 -0.75 4.18 3.94 2fkwS1 ILE 16 HB -0.06 0.13 0.20 -0.04 1.89 2.12 2fkwS1 ILE 16 HG12 -0.30 0.20 0.07 -0.04 1.49 1.42 2fkwS1 ILE 16 HG13 0.07 -0.04 0.01 -0.04 1.21 1.21 2fkwS1 ILE 16 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 2fkwS1 ILE 16 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2fkwS1 ASP 17 H -0.07 0.70 -0.04 -0.55 8.40 8.45 2fkwS1 ASP 17 HA -0.03 0.00 0.45 -0.75 4.63 4.29 2fkwS1 ASP 17 HB2 -0.10 0.08 0.20 -0.04 2.71 2.85 2fkwS1 ASP 17 HB3 -0.06 -0.05 -0.01 -0.04 2.70 2.54 2fkwS1 GLY 18 H 0.00 0.75 -0.08 -0.55 8.43 8.56 2fkwS1 GLY 18 HA2 0.05 -0.01 0.45 -0.51 4.01 3.98 2fkwS1 GLY 18 HA3 0.04 0.10 0.34 -0.51 4.01 3.97 2fkwS1 THR 19 H -0.01 0.53 -0.25 -0.55 8.28 8.01 2fkwS1 THR 19 HA 0.05 0.00 0.45 -0.75 4.39 4.14 2fkwS1 THR 19 HB -0.01 0.13 0.20 -0.04 4.32 4.60 2fkwS1 THR 19 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 2fkwS1 ARG 20 H 0.02 0.56 -0.15 -0.55 8.46 8.33 2fkwS1 ARG 20 HA 0.04 -0.02 0.37 -0.75 4.34 3.97 2fkwS1 ARG 20 HB2 0.00 0.14 0.22 -0.04 1.90 2.23 2fkwS1 ARG 20 HB3 0.01 -0.07 0.08 -0.04 1.80 1.78 2fkwS1 ARG 20 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 2fkwS1 ARG 20 HG3 -0.00 0.30 0.12 -0.04 1.67 2.06 2fkwS1 ARG 20 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.09 2fkwS1 ARG 20 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2fkwS1 VAL 21 H 0.04 0.64 -0.06 -0.55 8.24 8.32 2fkwS1 VAL 21 HA 0.02 -0.02 0.46 -0.75 4.13 3.84 2fkwS1 VAL 21 HB 0.06 0.15 0.23 -0.04 2.12 2.51 2fkwS1 VAL 21 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2fkwS1 VAL 21 HG23 0.01 0.03 0.05 -0.04 0.95 1.01 2fkwS1 PHE 22 H 0.19 0.62 -0.13 -0.55 8.34 8.46 2fkwS1 PHE 22 HA 0.02 -0.02 0.42 -0.75 4.62 4.28 2fkwS1 PHE 22 HB2 0.01 0.05 0.14 -0.04 3.15 3.30 2fkwS1 PHE 22 HB3 0.01 0.12 0.19 -0.04 3.06 3.33 2fkwS1 PHE 22 HD2 0.02 0.02 -0.13 -0.04 7.28 7.14 2fkwS1 PHE 22 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 2fkwS1 PHE 22 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 2fkwS1 LEU 23 H 0.17 0.80 -0.02 -0.55 8.37 8.78 2fkwS1 LEU 23 HA 0.14 -0.02 0.43 -0.75 4.35 4.15 2fkwS1 LEU 23 HB2 0.09 -0.04 0.10 -0.04 1.64 1.75 2fkwS1 LEU 23 HB3 0.07 0.10 0.24 -0.04 1.64 2.01 2fkwS1 LEU 23 HG 0.03 0.03 -0.20 -0.04 1.64 1.46 2fkwS1 LEU 23 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.87 2fkwS1 LEU 23 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2fkwS1 GLY 24 H 0.03 0.82 0.00 -0.55 8.43 8.73 2fkwS1 GLY 24 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 2fkwS1 GLY 24 HA3 0.00 0.06 0.37 -0.51 4.01 3.93 2fkwS1 LEU 25 H -0.05 0.58 -0.08 -0.55 8.37 8.27 2fkwS1 LEU 25 HA -0.03 -0.04 0.37 -0.75 4.35 3.89 2fkwS1 LEU 25 HB2 -0.23 0.15 0.19 -0.04 1.64 1.71 2fkwS1 LEU 25 HB3 -0.13 -0.06 0.07 -0.04 1.64 1.48 2fkwS1 LEU 25 HG -0.05 0.11 0.14 -0.04 1.64 1.79 2fkwS1 LEU 25 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.78 2fkwS1 LEU 25 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.83 2fkwS1 ALA 26 H -0.11 0.64 -0.16 -0.55 8.40 8.22 2fkwS1 ALA 26 HA 0.03 -0.04 0.41 -0.75 4.34 3.99 2fkwS1 ALA 26 HB3 0.07 0.01 0.11 -0.04 1.41 1.55 2fkwS1 LEU 27 H 0.04 0.77 -0.04 -0.55 8.37 8.59 2fkwS1 LEU 27 HA 0.10 -0.01 0.49 -0.75 4.35 4.18 2fkwS1 LEU 27 HB2 0.03 0.22 0.25 -0.04 1.64 2.10 2fkwS1 LEU 27 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 2fkwS1 LEU 27 HG 0.02 0.12 0.00 -0.04 1.64 1.74 2fkwS1 LEU 27 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2fkwS1 LEU 27 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 2fkwS1 VAL 28 H 0.06 0.57 -0.01 -0.55 8.24 8.31 2fkwS1 VAL 28 HA 0.15 -0.01 0.33 -0.75 4.13 3.86 2fkwS1 VAL 28 HB 0.05 0.14 0.22 -0.04 2.12 2.49 2fkwS1 VAL 28 HG13 0.10 -0.02 -0.03 -0.04 0.97 0.98 2fkwS1 VAL 28 HG23 0.02 0.04 0.05 -0.04 0.95 1.03 2fkwS1 ALA 29 H 0.08 0.61 -0.13 -0.55 8.40 8.41 2fkwS1 ALA 29 HA 0.04 -0.03 0.32 -0.75 4.34 3.91 2fkwS1 ALA 29 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 2fkwS1 HIS 30 H 0.30 0.73 -0.13 -0.55 8.41 8.76 2fkwS1 HIS 30 HA 0.17 -0.00 0.59 -0.75 4.63 4.64 2fkwS1 HIS 30 HB2 0.15 0.13 0.24 -0.04 3.26 3.75 2fkwS1 HIS 30 HB3 0.29 -0.06 0.08 -0.04 3.20 3.46 2fkwS1 HIS 30 HD2 0.05 -0.02 0.02 -0.04 6.97 6.96 2fkwS1 HIS 30 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 2fkwS1 PHE 31 H 0.36 0.62 -0.09 -0.55 8.34 8.67 2fkwS1 PHE 31 HA 0.18 -0.00 0.39 -0.75 4.62 4.44 2fkwS1 PHE 31 HB2 0.07 -0.03 0.12 -0.04 3.15 3.27 2fkwS1 PHE 31 HB3 0.09 0.20 0.26 -0.04 3.06 3.57 2fkwS1 PHE 31 HD2 0.06 0.01 0.01 -0.04 7.28 7.31 2fkwS1 PHE 31 HE2 0.08 -0.01 -0.02 -0.04 7.38 7.39 2fkwS1 PHE 31 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 2fkwS1 LEU 32 H 0.15 0.70 0.03 -0.55 8.37 8.70 2fkwS1 LEU 32 HA -0.24 0.00 0.45 -0.75 4.35 3.81 2fkwS1 LEU 32 HB2 0.02 0.16 0.12 -0.04 1.64 1.90 2fkwS1 LEU 32 HB3 -0.02 -0.05 -0.04 -0.04 1.64 1.50 2fkwS1 LEU 32 HG 0.13 0.12 0.02 -0.04 1.64 1.87 2fkwS1 LEU 32 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2fkwS1 LEU 32 HD23 0.02 -0.02 0.01 -0.04 0.89 0.87 2fkwS1 ALA 33 H 0.09 0.44 -0.35 -0.55 8.40 8.02 2fkwS1 ALA 33 HA 0.03 0.00 0.48 -0.75 4.34 4.10 2fkwS1 ALA 33 HB3 0.05 0.00 0.08 -0.04 1.41 1.51 2fkwS1 PHE 34 H 0.37 0.64 -0.00 -0.55 8.34 8.80 2fkwS1 PHE 34 HA 0.10 0.06 0.52 -0.75 4.62 4.54 2fkwS1 PHE 34 HB2 -0.05 -0.08 0.12 -0.04 3.15 3.10 2fkwS1 PHE 34 HB3 -0.05 0.08 0.25 -0.04 3.06 3.29 2fkwS1 PHE 34 HD2 -0.35 -0.02 -0.03 -0.04 7.28 6.84 2fkwS1 PHE 34 HE2 -0.11 -0.03 -0.02 -0.04 7.38 7.18 2fkwS1 PHE 34 HZ -0.06 -0.06 -0.02 -0.04 7.32 7.13 2fkwS1 SER 35 H -0.13 0.57 -0.11 -0.55 8.46 8.24 2fkwS1 SER 35 HA -0.36 0.02 0.29 -0.75 4.49 3.69 2fkwS1 SER 35 HB2 -0.32 0.06 0.17 -0.04 3.95 3.83 2fkwS1 SER 35 HB3 -0.22 -0.09 0.00 -0.04 3.93 3.57 2fkwS1 ALA 36 H -0.10 0.52 -0.10 -0.55 8.40 8.18 2fkwS1 ALA 36 HA -0.09 0.11 0.66 -0.75 4.34 4.26 2fkwS1 ALA 36 HB3 -0.05 -0.05 0.12 -0.04 1.41 1.39 2fkwS1 THR 37 H -0.09 0.44 -0.39 -0.55 8.28 7.69 2fkwS1 THR 37 HA -0.03 0.14 0.96 -0.75 4.39 4.71 2fkwS1 THR 37 HB 0.02 -0.04 -0.06 -0.04 4.32 4.20 2fkwS1 THR 37 HG23 0.19 -0.11 0.01 -0.04 1.22 1.26 2fkwS1 PRO 38 HA -0.10 0.18 0.54 -0.51 4.44 4.56 2fkwS1 PRO 38 HB2 -0.05 -0.04 -0.01 -0.04 2.28 2.14 2fkwS1 PRO 38 HB3 -0.06 -0.00 0.13 -0.04 2.02 2.05 2fkwS1 PRO 38 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.04 2fkwS1 PRO 38 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 2fkwS1 PRO 38 HD2 0.00 0.03 0.20 -0.04 3.68 3.88 2fkwS1 PRO 38 HD3 -0.02 0.17 0.25 -0.04 3.65 4.01 2fkwS1 TRP 39 H 0.17 0.06 -0.38 -0.55 7.97 7.27 2fkwS1 TRP 39 HA -0.12 -0.07 0.46 -0.75 4.62 4.13 2fkwS1 TRP 39 HB2 -0.04 -0.05 0.05 -0.04 3.23 3.15 2fkwS1 TRP 39 HB3 -0.02 0.17 -0.02 -0.04 3.23 3.32 2fkwS1 TRP 39 HD1 0.00 -0.07 0.07 -0.04 7.22 7.18 2fkwS1 TRP 39 HE1 0.07 -0.03 -0.01 -0.04 10.20 10.19 2fkwS1 TRP 39 HE3 0.10 0.09 -0.28 -0.04 7.59 7.45 2fkwS1 TRP 39 HZ2 0.10 -0.03 -0.02 -0.04 7.44 7.44 2fkwS1 TRP 39 HZ3 0.20 0.09 0.01 -0.04 7.13 7.38 2fkwS1 TRP 39 HH2 0.19 -0.03 -0.02 -0.04 7.19 7.29 2fkwS1 LEU 40 H -0.12 0.03 0.17 -0.55 8.37 7.91 2fkwS1 LEU 40 HA -0.05 -0.08 0.31 -0.75 4.35 3.79 2fkwS1 LEU 40 HB2 -0.39 0.30 0.07 -0.04 1.64 1.59 2fkwS1 LEU 40 HB3 -0.10 -0.05 0.21 -0.04 1.64 1.67 2fkwS1 LEU 40 HG -2.36 -0.07 -0.14 -0.04 1.64 -0.97 2fkwS1 LEU 40 HD13 -0.78 -0.00 -0.02 -0.04 0.93 0.10 2fkwS1 LEU 40 HD23 -0.13 -0.02 0.05 -0.04 0.89 0.75 2fkwS1 HIS 41 H -0.41 0.47 -0.57 -0.55 8.41 7.35 2fkwS1 HIS 41 HA -0.06 0.07 0.15 -0.75 4.63 4.03 2fkwS1 HIS 41 HB2 -0.04 0.12 -0.05 -0.04 3.26 3.25 2fkwS1 HIS 41 HB3 -0.04 -0.04 0.04 -0.04 3.20 3.12 2fkwS1 HIS 41 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2fkwS1 HIS 41 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68