============================================================================= 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. TYR 4 0.840 -5.733 6.106 3.987 -99.200 -91.000 PHE 6 1.000 -4.467 -4.118 8.754 -99.200 -91.000 HIS 18 0.900 0.551 10.549 1.327 -99.200 -91.000 PHE 23 1.000 8.814 -7.029 -0.082 -99.200 -91.000 TYR 27 0.840 -0.583 -5.261 5.384 -99.200 -91.000 TRP 30 1.040 1.212 4.782 6.542 -99.200 -91.000 TRP6 30 1.020 -0.435 6.024 5.397 -99.200 -91.000 PHE 32 1.000 2.617 4.294 -5.470 -99.200 -91.000 PHE 34 1.000 10.072 0.709 -10.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA6 GLU 1 HA -0.00 -0.11 0.14 -0.75 4.29 3.57 1d1hA6 GLU 1 HB2 0.00 -0.02 -0.04 -0.04 2.09 1.99 1d1hA6 GLU 1 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1d1hA6 GLU 1 HG2 -0.00 0.05 -0.25 -0.04 2.34 2.09 1d1hA6 GLU 1 HG3 0.00 0.00 -0.03 -0.04 2.34 2.28 1d1hA6 CYS 2 H 0.00 0.09 -0.15 -0.55 8.50 7.89 1d1hA6 CYS 2 HA -0.02 0.06 -0.13 -0.75 4.58 3.73 1d1hA6 CYS 2 HB2 -0.02 0.05 0.02 -0.04 2.97 2.98 1d1hA6 CYS 2 HB3 -0.01 0.16 -0.59 -0.04 2.97 2.49 1d1hA6 ARG 3 H -0.01 0.45 0.16 -0.55 8.46 8.52 1d1hA6 ARG 3 HA 0.04 0.04 0.64 -0.75 4.34 4.30 1d1hA6 ARG 3 HB2 -0.01 0.24 0.18 -0.04 1.90 2.27 1d1hA6 ARG 3 HB3 0.00 0.04 -0.05 -0.04 1.80 1.75 1d1hA6 ARG 3 HG2 0.01 0.17 0.00 -0.04 1.67 1.81 1d1hA6 ARG 3 HG3 0.03 -0.21 -0.56 -0.04 1.67 0.88 1d1hA6 ARG 3 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 1d1hA6 ARG 3 HD3 0.02 -0.09 -0.14 -0.04 3.22 2.97 1d1hA6 TYR 4 H 0.14 0.24 0.19 -0.55 8.29 8.31 1d1hA6 TYR 4 HA -0.09 -0.04 0.24 -0.75 4.56 3.92 1d1hA6 TYR 4 HB2 -0.01 0.10 0.15 -0.04 3.06 3.25 1d1hA6 TYR 4 HB3 -0.04 0.13 0.06 -0.04 2.98 3.09 1d1hA6 TYR 4 HD2 0.02 0.04 0.04 -0.04 7.15 7.21 1d1hA6 TYR 4 HE2 0.22 0.00 0.02 -0.04 6.85 7.05 1d1hA6 LEU 5 H -0.65 0.09 0.09 -0.55 8.37 7.36 1d1hA6 LEU 5 HA -0.48 0.25 0.58 -0.75 4.35 3.95 1d1hA6 LEU 5 HB2 -1.28 -0.06 0.11 -0.04 1.64 0.37 1d1hA6 LEU 5 HB3 -0.26 0.01 0.14 -0.04 1.64 1.50 1d1hA6 LEU 5 HG -0.24 0.08 -0.03 -0.04 1.64 1.42 1d1hA6 LEU 5 HD13 -1.37 0.01 0.11 -0.04 0.93 -0.36 1d1hA6 LEU 5 HD23 0.05 -0.00 0.00 -0.04 0.89 0.91 1d1hA6 PHE 6 H -0.05 0.52 0.35 -0.55 8.34 8.60 1d1hA6 PHE 6 HA -0.17 0.01 0.30 -0.75 4.62 4.01 1d1hA6 PHE 6 HB2 -0.14 0.01 -0.44 -0.04 3.15 2.54 1d1hA6 PHE 6 HB3 -0.09 0.02 0.29 -0.04 3.06 3.24 1d1hA6 PHE 6 HD2 -0.17 -0.02 0.03 -0.04 7.28 7.08 1d1hA6 PHE 6 HE2 -0.19 -0.00 -0.00 -0.04 7.38 7.15 1d1hA6 PHE 6 HZ -0.20 0.00 -0.00 -0.04 7.32 7.08 1d1hA6 GLY 7 H 0.04 0.23 -0.10 -0.55 8.43 8.05 1d1hA6 GLY 7 HA2 0.09 0.16 0.78 -0.51 4.01 4.54 1d1hA6 GLY 7 HA3 0.06 -0.01 0.11 -0.51 4.01 3.65 1d1hA6 GLY 8 H 0.06 0.11 0.13 -0.55 8.43 8.19 1d1hA6 GLY 8 HA2 0.05 0.41 0.57 -0.51 4.01 4.53 1d1hA6 GLY 8 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 1d1hA6 CYS 9 H -0.01 0.49 0.18 -0.55 8.50 8.62 1d1hA6 CYS 9 HA -0.00 0.15 0.91 -0.75 4.58 4.88 1d1hA6 CYS 9 HB2 -0.03 0.10 -0.07 -0.04 2.97 2.93 1d1hA6 CYS 9 HB3 -0.02 0.08 -0.26 -0.04 2.97 2.73 1d1hA6 LYS 10 H -0.00 0.18 0.13 -0.55 8.42 8.17 1d1hA6 LYS 10 HA -0.01 0.14 0.55 -0.75 4.32 4.24 1d1hA6 LYS 10 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 1d1hA6 LYS 10 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.74 1d1hA6 LYS 10 HG2 0.00 0.03 -0.01 -0.04 1.46 1.43 1d1hA6 LYS 10 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 1d1hA6 LYS 10 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1d1hA6 LYS 10 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1d1hA6 LYS 10 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 1d1hA6 LYS 10 HE3 -0.00 0.02 0.03 -0.04 2.99 3.00 1d1hA6 THR 11 H -0.01 0.11 -0.09 -0.55 8.28 7.74 1d1hA6 THR 11 HA -0.03 0.19 0.40 -0.75 4.39 4.20 1d1hA6 THR 11 HB -0.01 0.12 0.13 -0.04 4.32 4.51 1d1hA6 THR 11 HG23 0.00 0.06 -0.33 -0.04 1.22 0.90 1d1hA6 THR 12 H -0.02 0.23 0.14 -0.55 8.28 8.08 1d1hA6 THR 12 HA 0.02 -0.11 0.64 -0.75 4.39 4.18 1d1hA6 THR 12 HB -0.04 -0.01 0.16 -0.04 4.32 4.38 1d1hA6 THR 12 HG23 0.05 0.01 0.03 -0.04 1.22 1.26 1d1hA6 SER 13 H 0.05 0.02 -0.19 -0.55 8.46 7.79 1d1hA6 SER 13 HA 0.19 0.28 0.60 -0.75 4.49 4.81 1d1hA6 SER 13 HB2 0.08 0.08 0.18 -0.04 3.95 4.24 1d1hA6 SER 13 HB3 0.09 0.03 0.08 -0.04 3.93 4.09 1d1hA6 ASP 14 H 0.04 0.20 -0.94 -0.55 8.40 7.15 1d1hA6 ASP 14 HA 0.01 0.27 0.81 -0.75 4.63 4.97 1d1hA6 ASP 14 HB2 0.00 0.04 0.08 -0.04 2.71 2.78 1d1hA6 ASP 14 HB3 -0.00 0.04 0.22 -0.04 2.70 2.91 1d1hA6 CYS 15 H -0.00 0.28 -0.13 -0.55 8.50 8.10 1d1hA6 CYS 15 HA -0.04 -0.12 0.96 -0.75 4.58 4.63 1d1hA6 CYS 15 HB2 -0.08 0.18 -0.29 -0.04 2.97 2.75 1d1hA6 CYS 15 HB3 -0.09 0.08 -0.08 -0.04 2.97 2.85 1d1hA6 CYS 16 H -0.05 0.23 -0.28 -0.55 8.50 7.85 1d1hA6 CYS 16 HA -0.06 0.19 0.26 -0.75 4.58 4.20 1d1hA6 CYS 16 HB2 0.06 -0.07 -0.06 -0.04 2.97 2.86 1d1hA6 CYS 16 HB3 0.09 -0.05 0.10 -0.04 2.97 3.07 1d1hA6 LYS 17 H -0.05 0.01 0.07 -0.55 8.42 7.90 1d1hA6 LYS 17 HA -0.40 0.32 0.74 -0.75 4.32 4.22 1d1hA6 LYS 17 HB2 -0.20 -0.11 0.20 -0.04 1.87 1.71 1d1hA6 LYS 17 HB3 -0.38 0.04 0.02 -0.04 1.79 1.43 1d1hA6 LYS 17 HG2 -0.16 0.12 -0.01 -0.04 1.46 1.37 1d1hA6 LYS 17 HG3 -0.10 -0.00 -0.00 -0.04 1.46 1.31 1d1hA6 LYS 17 HD2 -0.07 0.03 -0.00 -0.04 1.69 1.61 1d1hA6 LYS 17 HD3 -0.14 -0.04 0.01 -0.04 1.68 1.48 1d1hA6 LYS 17 HE2 -0.15 0.02 -0.03 -0.04 2.99 2.78 1d1hA6 LYS 17 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 1d1hA6 HIS 18 H -0.10 0.08 0.10 -0.55 8.41 7.94 1d1hA6 HIS 18 HA 0.16 0.10 0.39 -0.75 4.63 4.52 1d1hA6 HIS 18 HB2 0.55 -0.02 0.03 -0.04 3.26 3.78 1d1hA6 HIS 18 HB3 0.30 -0.03 0.13 -0.04 3.20 3.55 1d1hA6 HIS 18 HD2 0.05 0.02 0.03 -0.04 6.97 7.03 1d1hA6 HIS 18 HE1 0.05 0.03 0.02 -0.04 7.75 7.81 1d1hA6 LEU 19 H -0.00 -0.10 -1.04 -0.55 8.37 6.68 1d1hA6 LEU 19 HA 0.02 0.17 0.29 -0.75 4.35 4.07 1d1hA6 LEU 19 HB2 -0.15 -0.10 -0.32 -0.04 1.64 1.04 1d1hA6 LEU 19 HB3 -0.18 0.03 -0.31 -0.04 1.64 1.14 1d1hA6 LEU 19 HG -0.63 -0.07 -0.46 -0.04 1.64 0.44 1d1hA6 LEU 19 HD13 -0.44 -0.06 -0.19 -0.04 0.93 0.19 1d1hA6 LEU 19 HD23 -0.71 0.07 -0.63 -0.04 0.89 -0.42 1d1hA6 GLY 20 H -0.04 0.28 -0.07 -0.55 8.43 8.06 1d1hA6 GLY 20 HA2 0.24 0.13 0.62 -0.51 4.01 4.49 1d1hA6 GLY 20 HA3 0.19 0.13 0.27 -0.51 4.01 4.08 1d1hA6 CYS 21 H 0.03 0.16 0.20 -0.55 8.50 8.34 1d1hA6 CYS 21 HA -0.17 0.19 0.60 -0.75 4.58 4.45 1d1hA6 CYS 21 HB2 -0.04 0.14 -0.07 -0.04 2.97 2.96 1d1hA6 CYS 21 HB3 -0.07 -0.24 -0.65 -0.04 2.97 1.97 1d1hA6 LYS 22 H -0.32 0.22 0.25 -0.55 8.42 8.02 1d1hA6 LYS 22 HA -0.53 0.13 0.72 -0.75 4.32 3.89 1d1hA6 LYS 22 HB2 -0.54 0.05 -0.01 -0.04 1.87 1.33 1d1hA6 LYS 22 HB3 -0.91 -0.01 0.10 -0.04 1.79 0.93 1d1hA6 LYS 22 HG2 -0.31 0.14 0.08 -0.04 1.46 1.33 1d1hA6 LYS 22 HG3 -0.40 -0.04 0.09 -0.04 1.46 1.07 1d1hA6 LYS 22 HD2 -0.31 -0.03 0.00 -0.04 1.69 1.31 1d1hA6 LYS 22 HD3 -0.17 0.16 0.03 -0.04 1.68 1.66 1d1hA6 LYS 22 HE2 -0.19 -0.04 0.01 -0.04 2.99 2.73 1d1hA6 LYS 22 HE3 -0.20 -0.02 0.00 -0.04 2.99 2.73 1d1hA6 PHE 23 H -1.21 0.13 0.12 -0.55 8.34 6.83 1d1hA6 PHE 23 HA -0.07 -0.02 0.35 -0.75 4.62 4.12 1d1hA6 PHE 23 HB2 -0.06 0.06 -0.05 -0.04 3.15 3.06 1d1hA6 PHE 23 HB3 -0.06 0.02 0.11 -0.04 3.06 3.08 1d1hA6 PHE 23 HD2 -0.07 0.03 0.02 -0.04 7.28 7.23 1d1hA6 PHE 23 HE2 -0.05 0.02 0.01 -0.04 7.38 7.32 1d1hA6 PHE 23 HZ -0.04 0.02 0.01 -0.04 7.32 7.28 1d1hA6 ARG 24 H 0.03 0.09 0.16 -0.55 8.46 8.18 1d1hA6 ARG 24 HA -0.01 0.01 0.35 -0.75 4.34 3.92 1d1hA6 ARG 24 HB2 0.05 -0.00 -0.20 -0.04 1.90 1.70 1d1hA6 ARG 24 HB3 0.02 0.03 0.21 -0.04 1.80 2.02 1d1hA6 ARG 24 HG2 0.01 0.02 0.10 -0.04 1.67 1.75 1d1hA6 ARG 24 HG3 0.02 -0.04 0.05 -0.04 1.67 1.66 1d1hA6 ARG 24 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1d1hA6 ARG 24 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1d1hA6 ASP 25 H -0.14 0.57 -0.47 -0.55 8.40 7.82 1d1hA6 ASP 25 HA -0.17 0.11 0.52 -0.75 4.63 4.34 1d1hA6 ASP 25 HB2 -0.37 -0.04 -0.04 -0.04 2.71 2.22 1d1hA6 ASP 25 HB3 -0.40 0.04 0.14 -0.04 2.70 2.43 1d1hA6 LYS 26 H -0.12 0.08 -0.19 -0.55 8.42 7.64 1d1hA6 LYS 26 HA -0.02 0.02 0.31 -0.75 4.32 3.88 1d1hA6 LYS 26 HB2 0.03 0.05 -0.42 -0.04 1.87 1.50 1d1hA6 LYS 26 HB3 0.17 0.10 0.31 -0.04 1.79 2.33 1d1hA6 LYS 26 HG2 0.04 -0.06 0.06 -0.04 1.46 1.46 1d1hA6 LYS 26 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 1d1hA6 LYS 26 HD2 0.12 0.02 -0.11 -0.04 1.69 1.69 1d1hA6 LYS 26 HD3 0.07 -0.05 -0.05 -0.04 1.68 1.61 1d1hA6 LYS 26 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 1d1hA6 LYS 26 HE3 0.07 0.06 -0.02 -0.04 2.99 3.05 1d1hA6 TYR 27 H -0.45 0.26 -0.86 -0.55 8.29 6.69 1d1hA6 TYR 27 HA -0.09 0.34 0.65 -0.75 4.56 4.71 1d1hA6 TYR 27 HB2 -0.21 -0.29 -0.05 -0.04 3.06 2.46 1d1hA6 TYR 27 HB3 -0.18 0.07 -0.34 -0.04 2.98 2.48 1d1hA6 TYR 27 HD2 -0.28 0.02 -0.12 -0.04 7.15 6.72 1d1hA6 TYR 27 HE2 -0.24 0.01 -0.03 -0.04 6.85 6.54 1d1hA6 CYS 28 H 0.07 0.02 0.15 -0.55 8.50 8.19 1d1hA6 CYS 28 HA -0.18 0.18 0.79 -0.75 4.58 4.61 1d1hA6 CYS 28 HB2 -0.13 0.30 0.15 -0.04 2.97 3.25 1d1hA6 CYS 28 HB3 -0.13 -0.14 -0.15 -0.04 2.97 2.50 1d1hA6 ALA 29 H -0.19 0.58 0.21 -0.55 8.40 8.46 1d1hA6 ALA 29 HA -0.29 0.06 1.00 -0.75 4.34 4.35 1d1hA6 ALA 29 HB3 -0.12 0.03 0.04 -0.04 1.41 1.32 1d1hA6 TRP 30 H -0.42 0.04 0.13 -0.55 7.97 7.17 1d1hA6 TRP 30 HA -0.01 0.09 0.28 -0.75 4.62 4.23 1d1hA6 TRP 30 HB2 -0.01 -0.00 0.06 -0.04 3.23 3.23 1d1hA6 TRP 30 HB3 -0.01 0.01 0.08 -0.04 3.23 3.27 1d1hA6 TRP 30 HD1 -0.01 0.02 0.05 -0.04 7.22 7.24 1d1hA6 TRP 30 HE1 -0.03 0.02 0.02 -0.04 10.20 10.18 1d1hA6 TRP 30 HE3 -0.00 0.14 -0.22 -0.04 7.59 7.47 1d1hA6 TRP 30 HZ2 -0.12 0.03 0.01 -0.04 7.44 7.32 1d1hA6 TRP 30 HZ3 -0.05 -0.10 -0.09 -0.04 7.13 6.85 1d1hA6 TRP 30 HH2 -0.36 -0.00 -0.01 -0.04 7.19 6.78 1d1hA6 ASP 31 H 0.38 0.44 0.28 -0.55 8.40 8.95 1d1hA6 ASP 31 HA 0.19 -0.10 0.39 -0.75 4.63 4.36 1d1hA6 ASP 31 HB2 0.14 -0.07 -0.33 -0.04 2.71 2.41 1d1hA6 ASP 31 HB3 0.09 0.07 0.40 -0.04 2.70 3.21 1d1hA6 PHE 32 H 0.29 0.02 0.03 -0.55 8.34 8.13 1d1hA6 PHE 32 HA 0.02 0.12 0.39 -0.75 4.62 4.39 1d1hA6 PHE 32 HB2 0.07 0.23 0.02 -0.04 3.15 3.43 1d1hA6 PHE 32 HB3 0.05 -0.19 0.00 -0.04 3.06 2.89 1d1hA6 PHE 32 HD2 0.01 -0.16 0.09 -0.04 7.28 7.18 1d1hA6 PHE 32 HE2 0.01 -0.03 0.07 -0.04 7.38 7.39 1d1hA6 PHE 32 HZ 0.02 -0.11 0.03 -0.04 7.32 7.22 1d1hA6 THR 33 H -0.22 0.14 0.12 -0.55 8.28 7.77 1d1hA6 THR 33 HA -0.08 0.11 0.69 -0.75 4.39 4.36 1d1hA6 THR 33 HB -0.15 -0.06 0.06 -0.04 4.32 4.12 1d1hA6 THR 33 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 1d1hA6 PHE 34 H 0.20 0.09 0.10 -0.55 8.34 8.17 1d1hA6 PHE 34 HA -0.12 -0.03 0.34 -0.75 4.62 4.06 1d1hA6 PHE 34 HB2 -0.21 -0.02 -0.28 -0.04 3.15 2.61 1d1hA6 PHE 34 HB3 -0.14 0.07 0.19 -0.04 3.06 3.14 1d1hA6 PHE 34 HD2 -0.07 -0.02 0.07 -0.04 7.28 7.21 1d1hA6 PHE 34 HE2 -0.03 -0.00 0.02 -0.04 7.38 7.32 1d1hA6 PHE 34 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 1d1hA6 SER 35 H -0.05 -0.02 -0.18 -0.55 8.46 7.66 1d1hA6 SER 35 HA -0.04 0.27 0.41 -0.75 4.49 4.39 1d1hA6 SER 35 HB2 0.02 -0.03 -0.03 -0.04 3.95 3.87 1d1hA6 SER 35 HB3 0.06 -0.01 0.01 -0.04 3.93 3.95