============================================================================= 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 -5.946 4.719 5.328 -99.200 -91.000 PHE 6 1.000 -5.719 -4.317 8.006 -99.200 -91.000 HIS 18 0.900 1.465 10.434 1.457 -99.200 -91.000 PHE 23 1.000 4.607 -7.881 -5.656 -99.200 -91.000 TYR 27 0.840 -0.683 -5.014 5.497 -99.200 -91.000 TRP 30 1.040 1.393 4.924 6.353 -99.200 -91.000 TRP6 30 1.020 -0.288 6.032 5.123 -99.200 -91.000 PHE 32 1.000 6.066 7.292 -4.360 -99.200 -91.000 PHE 34 1.000 6.597 16.709 -3.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA3 GLU 1 HA -0.00 -0.04 0.07 -0.75 4.29 3.56 1d1hA3 GLU 1 HB2 -0.00 -0.10 0.03 -0.04 2.09 1.98 1d1hA3 GLU 1 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1d1hA3 GLU 1 HG2 0.00 0.01 -0.10 -0.04 2.34 2.22 1d1hA3 GLU 1 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.15 1d1hA3 CYS 2 H 0.00 0.10 -0.10 -0.55 8.50 7.96 1d1hA3 CYS 2 HA 0.01 0.00 -0.07 -0.75 4.58 3.76 1d1hA3 CYS 2 HB2 0.02 -0.01 -0.12 -0.04 2.97 2.83 1d1hA3 CYS 2 HB3 0.02 0.03 -0.40 -0.04 2.97 2.58 1d1hA3 ARG 3 H -0.00 0.25 0.02 -0.55 8.46 8.18 1d1hA3 ARG 3 HA 0.02 0.13 0.58 -0.75 4.34 4.32 1d1hA3 ARG 3 HB2 -0.02 0.20 0.24 -0.04 1.90 2.28 1d1hA3 ARG 3 HB3 -0.03 0.01 0.07 -0.04 1.80 1.81 1d1hA3 ARG 3 HG2 -0.03 0.10 0.02 -0.04 1.67 1.72 1d1hA3 ARG 3 HG3 -0.04 -0.17 -0.47 -0.04 1.67 0.95 1d1hA3 ARG 3 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1d1hA3 ARG 3 HD3 0.00 -0.02 -0.34 -0.04 3.22 2.83 1d1hA3 TYR 4 H 0.13 0.41 0.23 -0.55 8.29 8.51 1d1hA3 TYR 4 HA -0.06 -0.10 0.25 -0.75 4.56 3.89 1d1hA3 TYR 4 HB2 -0.00 0.03 0.12 -0.04 3.06 3.17 1d1hA3 TYR 4 HB3 -0.02 0.08 0.07 -0.04 2.98 3.07 1d1hA3 TYR 4 HD2 0.03 0.08 -0.10 -0.04 7.15 7.12 1d1hA3 TYR 4 HE2 0.15 0.03 0.02 -0.04 6.85 7.00 1d1hA3 LEU 5 H -1.92 0.03 0.08 -0.55 8.37 6.02 1d1hA3 LEU 5 HA -0.74 0.10 0.38 -0.75 4.35 3.34 1d1hA3 LEU 5 HB2 -1.74 -0.06 0.14 -0.04 1.64 -0.06 1d1hA3 LEU 5 HB3 -0.84 0.03 0.10 -0.04 1.64 0.89 1d1hA3 LEU 5 HG -0.67 0.09 0.11 -0.04 1.64 1.13 1d1hA3 LEU 5 HD13 -1.42 -0.02 0.06 -0.04 0.93 -0.50 1d1hA3 LEU 5 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.59 1d1hA3 PHE 6 H -0.26 0.45 0.34 -0.55 8.34 8.32 1d1hA3 PHE 6 HA -0.46 -0.06 0.33 -0.75 4.62 3.68 1d1hA3 PHE 6 HB2 -0.27 -0.09 -0.28 -0.04 3.15 2.46 1d1hA3 PHE 6 HB3 -0.10 0.18 0.38 -0.04 3.06 3.48 1d1hA3 PHE 6 HD2 -0.41 -0.00 0.06 -0.04 7.28 6.88 1d1hA3 PHE 6 HE2 -0.06 -0.00 0.02 -0.04 7.38 7.30 1d1hA3 PHE 6 HZ -0.01 -0.00 0.02 -0.04 7.32 7.28 1d1hA3 GLY 7 H -0.09 0.16 0.01 -0.55 8.43 7.97 1d1hA3 GLY 7 HA2 -0.08 0.12 0.83 -0.51 4.01 4.37 1d1hA3 GLY 7 HA3 -0.03 -0.01 0.17 -0.51 4.01 3.64 1d1hA3 GLY 8 H -0.12 0.15 0.12 -0.55 8.43 8.03 1d1hA3 GLY 8 HA2 -0.09 0.11 0.37 -0.51 4.01 3.89 1d1hA3 GLY 8 HA3 -0.09 -0.00 0.32 -0.51 4.01 3.73 1d1hA3 CYS 9 H -0.09 0.57 0.31 -0.55 8.50 8.75 1d1hA3 CYS 9 HA -0.06 0.10 0.82 -0.75 4.58 4.69 1d1hA3 CYS 9 HB2 -0.07 0.00 -0.05 -0.04 2.97 2.81 1d1hA3 CYS 9 HB3 -0.05 0.18 -0.27 -0.04 2.97 2.78 1d1hA3 LYS 10 H -0.07 0.14 0.16 -0.55 8.42 8.09 1d1hA3 LYS 10 HA -0.14 0.19 0.67 -0.75 4.32 4.29 1d1hA3 LYS 10 HB2 -0.06 -0.00 0.12 -0.04 1.87 1.89 1d1hA3 LYS 10 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.66 1d1hA3 LYS 10 HG2 -0.08 0.04 0.07 -0.04 1.46 1.45 1d1hA3 LYS 10 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.37 1d1hA3 LYS 10 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.61 1d1hA3 LYS 10 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.60 1d1hA3 LYS 10 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1d1hA3 LYS 10 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1d1hA3 THR 11 H -0.09 0.07 0.01 -0.55 8.28 7.72 1d1hA3 THR 11 HA -0.18 0.26 0.59 -0.75 4.39 4.31 1d1hA3 THR 11 HB 0.03 0.15 0.12 -0.04 4.32 4.58 1d1hA3 THR 11 HG23 -0.02 0.00 -0.24 -0.04 1.22 0.92 1d1hA3 THR 12 H 0.07 0.23 0.18 -0.55 8.28 8.20 1d1hA3 THR 12 HA 0.02 -0.08 0.58 -0.75 4.39 4.15 1d1hA3 THR 12 HB 0.09 -0.01 0.17 -0.04 4.32 4.52 1d1hA3 THR 12 HG23 0.06 0.02 -0.03 -0.04 1.22 1.22 1d1hA3 SER 13 H 0.02 0.03 -0.07 -0.55 8.46 7.89 1d1hA3 SER 13 HA -0.01 0.27 0.54 -0.75 4.49 4.53 1d1hA3 SER 13 HB2 0.01 0.00 0.10 -0.04 3.95 4.01 1d1hA3 SER 13 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 1d1hA3 ASP 14 H -0.02 0.05 -0.75 -0.55 8.40 7.13 1d1hA3 ASP 14 HA -0.02 0.14 0.52 -0.75 4.63 4.52 1d1hA3 ASP 14 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 1d1hA3 ASP 14 HB3 -0.04 0.11 0.26 -0.04 2.70 2.98 1d1hA3 CYS 15 H -0.01 0.25 -0.76 -0.55 8.50 7.43 1d1hA3 CYS 15 HA -0.01 -0.10 0.90 -0.75 4.58 4.62 1d1hA3 CYS 15 HB2 -0.01 0.17 -0.24 -0.04 2.97 2.85 1d1hA3 CYS 15 HB3 -0.03 -0.01 -0.09 -0.04 2.97 2.79 1d1hA3 CYS 16 H 0.00 0.20 -0.29 -0.55 8.50 7.86 1d1hA3 CYS 16 HA 0.03 0.11 0.22 -0.75 4.58 4.18 1d1hA3 CYS 16 HB2 0.07 -0.07 -0.07 -0.04 2.97 2.86 1d1hA3 CYS 16 HB3 0.09 -0.05 0.10 -0.04 2.97 3.08 1d1hA3 LYS 17 H 0.11 0.03 0.06 -0.55 8.42 8.06 1d1hA3 LYS 17 HA -0.01 0.29 0.73 -0.75 4.32 4.58 1d1hA3 LYS 17 HB2 0.16 -0.16 0.17 -0.04 1.87 2.00 1d1hA3 LYS 17 HB3 0.13 0.06 -0.02 -0.04 1.79 1.92 1d1hA3 LYS 17 HG2 0.01 0.08 -0.11 -0.04 1.46 1.40 1d1hA3 LYS 17 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1d1hA3 LYS 17 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1d1hA3 LYS 17 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1d1hA3 LYS 17 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1d1hA3 LYS 17 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1d1hA3 HIS 18 H 0.38 0.05 0.08 -0.55 8.41 8.38 1d1hA3 HIS 18 HA 0.29 0.28 0.39 -0.75 4.63 4.83 1d1hA3 HIS 18 HB2 0.56 -0.09 0.07 -0.04 3.26 3.76 1d1hA3 HIS 18 HB3 0.41 -0.09 0.11 -0.04 3.20 3.58 1d1hA3 HIS 18 HD2 0.11 -0.09 -0.12 -0.04 6.97 6.83 1d1hA3 HIS 18 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.65 1d1hA3 LEU 19 H 0.23 -0.12 -1.03 -0.55 8.37 6.90 1d1hA3 LEU 19 HA 0.12 0.08 0.16 -0.75 4.35 3.95 1d1hA3 LEU 19 HB2 -0.02 -0.06 -0.36 -0.04 1.64 1.16 1d1hA3 LEU 19 HB3 -0.09 -0.02 -0.30 -0.04 1.64 1.18 1d1hA3 LEU 19 HG -0.58 -0.06 -0.35 -0.04 1.64 0.61 1d1hA3 LEU 19 HD13 -0.35 0.03 -0.14 -0.04 0.93 0.43 1d1hA3 LEU 19 HD23 -0.61 -0.02 -0.57 -0.04 0.89 -0.34 1d1hA3 GLY 20 H 0.03 0.15 -0.04 -0.55 8.43 8.01 1d1hA3 GLY 20 HA2 0.07 0.13 0.60 -0.51 4.01 4.30 1d1hA3 GLY 20 HA3 0.12 0.11 0.21 -0.51 4.01 3.94 1d1hA3 CYS 21 H 0.03 0.17 0.09 -0.55 8.50 8.25 1d1hA3 CYS 21 HA -0.03 0.19 0.46 -0.75 4.58 4.44 1d1hA3 CYS 21 HB2 -0.04 0.15 -0.09 -0.04 2.97 2.95 1d1hA3 CYS 21 HB3 -0.05 -0.23 -0.54 -0.04 2.97 2.11 1d1hA3 LYS 22 H -0.03 0.29 0.30 -0.55 8.42 8.43 1d1hA3 LYS 22 HA 0.13 0.11 0.60 -0.75 4.32 4.40 1d1hA3 LYS 22 HB2 -0.05 -0.15 0.18 -0.04 1.87 1.80 1d1hA3 LYS 22 HB3 0.03 0.03 -0.02 -0.04 1.79 1.80 1d1hA3 LYS 22 HG2 0.05 0.26 0.06 -0.04 1.46 1.79 1d1hA3 LYS 22 HG3 0.05 -0.05 0.06 -0.04 1.46 1.48 1d1hA3 LYS 22 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.65 1d1hA3 LYS 22 HD3 0.08 0.11 -0.02 -0.04 1.68 1.80 1d1hA3 LYS 22 HE2 0.06 -0.00 -0.01 -0.04 2.99 2.99 1d1hA3 LYS 22 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.91 1d1hA3 PHE 23 H 0.45 0.22 0.13 -0.55 8.34 8.58 1d1hA3 PHE 23 HA -0.05 0.07 0.31 -0.75 4.62 4.19 1d1hA3 PHE 23 HB2 -0.02 -0.01 0.21 -0.04 3.15 3.29 1d1hA3 PHE 23 HB3 -0.03 0.03 0.14 -0.04 3.06 3.17 1d1hA3 PHE 23 HD2 -0.02 0.02 0.08 -0.04 7.28 7.32 1d1hA3 PHE 23 HE2 -0.01 -0.02 0.05 -0.04 7.38 7.35 1d1hA3 PHE 23 HZ -0.01 -0.04 0.07 -0.04 7.32 7.29 1d1hA3 ARG 24 H -0.10 0.31 0.44 -0.55 8.46 8.55 1d1hA3 ARG 24 HA -0.03 0.05 0.37 -0.75 4.34 3.98 1d1hA3 ARG 24 HB2 0.01 -0.04 -0.63 -0.04 1.90 1.19 1d1hA3 ARG 24 HB3 -0.04 -0.02 -0.10 -0.04 1.80 1.59 1d1hA3 ARG 24 HG2 0.00 -0.04 0.17 -0.04 1.67 1.76 1d1hA3 ARG 24 HG3 0.02 0.07 0.13 -0.04 1.67 1.85 1d1hA3 ARG 24 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 1d1hA3 ARG 24 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1d1hA3 ASP 25 H -0.19 0.28 0.13 -0.55 8.40 8.08 1d1hA3 ASP 25 HA -0.31 0.13 0.50 -0.75 4.63 4.20 1d1hA3 ASP 25 HB2 -0.53 0.06 0.16 -0.04 2.71 2.36 1d1hA3 ASP 25 HB3 -2.14 -0.09 -0.02 -0.04 2.70 0.41 1d1hA3 LYS 26 H -0.28 0.15 -0.08 -0.55 8.42 7.66 1d1hA3 LYS 26 HA -0.19 0.04 0.29 -0.75 4.32 3.71 1d1hA3 LYS 26 HB2 -0.15 0.11 0.32 -0.04 1.87 2.11 1d1hA3 LYS 26 HB3 -0.12 -0.06 0.10 -0.04 1.79 1.67 1d1hA3 LYS 26 HG2 -0.15 -0.05 -0.74 -0.04 1.46 0.48 1d1hA3 LYS 26 HG3 -0.12 0.16 -0.23 -0.04 1.46 1.23 1d1hA3 LYS 26 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.50 1d1hA3 LYS 26 HD3 -0.08 -0.01 -0.07 -0.04 1.68 1.48 1d1hA3 LYS 26 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1d1hA3 LYS 26 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 1d1hA3 TYR 27 H -0.70 -0.01 -0.79 -0.55 8.29 6.24 1d1hA3 TYR 27 HA -0.15 0.24 0.60 -0.75 4.56 4.50 1d1hA3 TYR 27 HB2 -0.17 -0.23 -0.09 -0.04 3.06 2.53 1d1hA3 TYR 27 HB3 -0.28 0.09 -0.24 -0.04 2.98 2.50 1d1hA3 TYR 27 HD2 -0.08 0.03 -0.45 -0.04 7.15 6.60 1d1hA3 TYR 27 HE2 0.05 0.00 -0.09 -0.04 6.85 6.78 1d1hA3 CYS 28 H 0.11 0.08 0.05 -0.55 8.50 8.19 1d1hA3 CYS 28 HA 0.03 0.18 0.72 -0.75 4.58 4.76 1d1hA3 CYS 28 HB2 -0.13 0.02 -0.02 -0.04 2.97 2.80 1d1hA3 CYS 28 HB3 -0.07 -0.12 -0.18 -0.04 2.97 2.56 1d1hA3 ALA 29 H 0.03 0.56 0.19 -0.55 8.40 8.62 1d1hA3 ALA 29 HA -0.30 0.09 0.96 -0.75 4.34 4.34 1d1hA3 ALA 29 HB3 0.12 0.04 0.02 -0.04 1.41 1.55 1d1hA3 TRP 30 H -0.48 0.06 0.13 -0.55 7.97 7.14 1d1hA3 TRP 30 HA 0.06 0.17 0.30 -0.75 4.62 4.40 1d1hA3 TRP 30 HB2 0.04 -0.01 0.05 -0.04 3.23 3.27 1d1hA3 TRP 30 HB3 0.06 -0.00 0.07 -0.04 3.23 3.31 1d1hA3 TRP 30 HD1 0.01 0.02 0.04 -0.04 7.22 7.25 1d1hA3 TRP 30 HE1 -0.01 0.03 0.02 -0.04 10.20 10.20 1d1hA3 TRP 30 HE3 0.12 0.19 -0.31 -0.04 7.59 7.55 1d1hA3 TRP 30 HZ2 -0.01 0.04 0.02 -0.04 7.44 7.45 1d1hA3 TRP 30 HZ3 0.05 -0.10 -0.08 -0.04 7.13 6.96 1d1hA3 TRP 30 HH2 0.03 0.01 0.01 -0.04 7.19 7.20 1d1hA3 ASP 31 H 0.40 0.55 0.29 -0.55 8.40 9.08 1d1hA3 ASP 31 HA 0.15 -0.07 0.29 -0.75 4.63 4.24 1d1hA3 ASP 31 HB2 0.17 0.21 -0.48 -0.04 2.71 2.57 1d1hA3 ASP 31 HB3 0.20 -0.05 0.14 -0.04 2.70 2.95 1d1hA3 PHE 32 H 0.13 0.04 0.08 -0.55 8.34 8.04 1d1hA3 PHE 32 HA -0.01 -0.04 0.41 -0.75 4.62 4.23 1d1hA3 PHE 32 HB2 0.07 0.25 -0.50 -0.04 3.15 2.93 1d1hA3 PHE 32 HB3 0.00 -0.09 -0.07 -0.04 3.06 2.86 1d1hA3 PHE 32 HD2 0.02 0.14 0.06 -0.04 7.28 7.47 1d1hA3 PHE 32 HE2 0.04 -0.06 0.04 -0.04 7.38 7.36 1d1hA3 PHE 32 HZ 0.03 -0.04 0.03 -0.04 7.32 7.30 1d1hA3 THR 33 H -0.15 0.14 0.14 -0.55 8.28 7.86 1d1hA3 THR 33 HA -0.46 0.23 0.87 -0.75 4.39 4.28 1d1hA3 THR 33 HB -0.05 -0.02 0.15 -0.04 4.32 4.36 1d1hA3 THR 33 HG23 -0.10 0.00 -0.10 -0.04 1.22 0.99 1d1hA3 PHE 34 H 0.10 0.14 0.09 -0.55 8.34 8.12 1d1hA3 PHE 34 HA 0.04 0.04 0.40 -0.75 4.62 4.35 1d1hA3 PHE 34 HB2 -0.00 -0.03 -0.08 -0.04 3.15 2.99 1d1hA3 PHE 34 HB3 0.03 0.13 0.13 -0.04 3.06 3.31 1d1hA3 PHE 34 HD2 0.04 -0.01 0.02 -0.04 7.28 7.29 1d1hA3 PHE 34 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1d1hA3 PHE 34 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 1d1hA3 SER 35 H 0.17 0.63 0.30 -0.55 8.46 9.01 1d1hA3 SER 35 HA 0.03 0.07 0.13 -0.75 4.49 3.97 1d1hA3 SER 35 HB2 0.05 -0.01 -0.03 -0.04 3.95 3.91 1d1hA3 SER 35 HB3 0.20 -0.02 -0.42 -0.04 3.93 3.64