============================================================================= 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 -5.712 6.322 3.769 -99.200 -91.000 PHE 6 1.000 -2.965 -2.972 8.811 -99.200 -91.000 HIS 18 0.900 1.354 10.390 1.231 -99.200 -91.000 PHE 23 1.000 7.497 -7.376 -2.855 -99.200 -91.000 TYR 27 0.840 0.062 -5.572 5.115 -99.200 -91.000 TRP 30 1.040 1.335 5.207 6.161 -99.200 -91.000 TRP6 30 1.020 -0.438 5.931 4.782 -99.200 -91.000 PHE 32 1.000 4.940 6.324 -4.136 -99.200 -91.000 PHE 34 1.000 8.359 -1.416 -5.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA7 GLU 1 HA 0.02 -0.09 0.14 -0.75 4.29 3.60 1d1hA7 GLU 1 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 1d1hA7 GLU 1 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 1d1hA7 GLU 1 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1d1hA7 GLU 1 HG3 0.02 0.05 -0.20 -0.04 2.34 2.17 1d1hA7 CYS 2 H 0.03 0.08 -0.13 -0.55 8.50 7.93 1d1hA7 CYS 2 HA 0.03 0.08 -0.07 -0.75 4.58 3.87 1d1hA7 CYS 2 HB2 0.05 0.05 0.04 -0.04 2.97 3.06 1d1hA7 CYS 2 HB3 0.04 0.17 -0.56 -0.04 2.97 2.58 1d1hA7 ARG 3 H 0.03 0.40 0.16 -0.55 8.46 8.50 1d1hA7 ARG 3 HA 0.07 0.05 0.68 -0.75 4.34 4.39 1d1hA7 ARG 3 HB2 0.02 0.24 0.16 -0.04 1.90 2.28 1d1hA7 ARG 3 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 1d1hA7 ARG 3 HG2 0.03 0.36 -0.00 -0.04 1.67 2.02 1d1hA7 ARG 3 HG3 0.04 -0.35 -0.26 -0.04 1.67 1.06 1d1hA7 ARG 3 HD2 0.05 -0.05 0.05 -0.04 3.22 3.24 1d1hA7 ARG 3 HD3 0.04 -0.06 -0.10 -0.04 3.22 3.06 1d1hA7 TYR 4 H 0.18 0.25 0.19 -0.55 8.29 8.36 1d1hA7 TYR 4 HA -0.00 -0.04 0.24 -0.75 4.56 4.00 1d1hA7 TYR 4 HB2 0.03 0.10 0.16 -0.04 3.06 3.31 1d1hA7 TYR 4 HB3 -0.00 0.13 0.10 -0.04 2.98 3.17 1d1hA7 TYR 4 HD2 0.09 0.05 0.05 -0.04 7.15 7.30 1d1hA7 TYR 4 HE2 0.25 0.01 0.03 -0.04 6.85 7.09 1d1hA7 LEU 5 H -0.33 0.08 0.10 -0.55 8.37 7.68 1d1hA7 LEU 5 HA -0.66 0.16 0.48 -0.75 4.35 3.58 1d1hA7 LEU 5 HB2 -0.50 -0.05 0.17 -0.04 1.64 1.22 1d1hA7 LEU 5 HB3 -0.13 0.05 0.03 -0.04 1.64 1.55 1d1hA7 LEU 5 HG -1.58 -0.05 0.08 -0.04 1.64 0.05 1d1hA7 LEU 5 HD13 -0.44 -0.00 0.03 -0.04 0.93 0.49 1d1hA7 LEU 5 HD23 -0.68 0.02 0.03 -0.04 0.89 0.22 1d1hA7 PHE 6 H -0.50 0.54 0.36 -0.55 8.34 8.19 1d1hA7 PHE 6 HA -0.11 -0.03 0.35 -0.75 4.62 4.07 1d1hA7 PHE 6 HB2 -0.08 0.22 -0.25 -0.04 3.15 3.00 1d1hA7 PHE 6 HB3 -0.00 -0.00 0.24 -0.04 3.06 3.25 1d1hA7 PHE 6 HD2 0.04 0.02 -0.04 -0.04 7.28 7.25 1d1hA7 PHE 6 HE2 0.07 -0.00 -0.01 -0.04 7.38 7.39 1d1hA7 PHE 6 HZ -0.02 -0.00 -0.00 -0.04 7.32 7.25 1d1hA7 GLY 7 H -0.03 0.29 -0.25 -0.55 8.43 7.90 1d1hA7 GLY 7 HA2 0.08 0.10 0.63 -0.51 4.01 4.32 1d1hA7 GLY 7 HA3 0.05 -0.02 0.08 -0.51 4.01 3.62 1d1hA7 GLY 8 H 0.06 0.09 0.15 -0.55 8.43 8.18 1d1hA7 GLY 8 HA2 0.06 0.20 0.47 -0.51 4.01 4.23 1d1hA7 GLY 8 HA3 0.04 -0.03 0.36 -0.51 4.01 3.87 1d1hA7 CYS 9 H 0.03 0.72 0.33 -0.55 8.50 9.03 1d1hA7 CYS 9 HA 0.01 0.07 0.79 -0.75 4.58 4.70 1d1hA7 CYS 9 HB2 0.01 -0.01 -0.10 -0.04 2.97 2.82 1d1hA7 CYS 9 HB3 0.01 0.09 -0.37 -0.04 2.97 2.66 1d1hA7 LYS 10 H 0.01 0.16 0.13 -0.55 8.42 8.16 1d1hA7 LYS 10 HA 0.00 0.19 0.69 -0.75 4.32 4.45 1d1hA7 LYS 10 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1d1hA7 LYS 10 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 1d1hA7 LYS 10 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 1d1hA7 LYS 10 HG3 0.00 0.01 -0.00 -0.04 1.46 1.42 1d1hA7 LYS 10 HD2 0.00 0.00 0.07 -0.04 1.69 1.73 1d1hA7 LYS 10 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1d1hA7 LYS 10 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1d1hA7 LYS 10 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1d1hA7 THR 11 H -0.00 0.08 -0.03 -0.55 8.28 7.78 1d1hA7 THR 11 HA -0.02 0.25 0.67 -0.75 4.39 4.53 1d1hA7 THR 11 HB -0.01 -0.19 -0.06 -0.04 4.32 4.02 1d1hA7 THR 11 HG23 -0.01 0.07 0.04 -0.04 1.22 1.28 1d1hA7 THR 12 H -0.04 0.25 0.15 -0.55 8.28 8.09 1d1hA7 THR 12 HA 0.01 -0.14 0.56 -0.75 4.39 4.07 1d1hA7 THR 12 HB 0.01 0.00 0.13 -0.04 4.32 4.42 1d1hA7 THR 12 HG23 0.26 0.02 -0.03 -0.04 1.22 1.43 1d1hA7 SER 13 H 0.01 0.04 -0.17 -0.55 8.46 7.78 1d1hA7 SER 13 HA -0.00 0.26 0.56 -0.75 4.49 4.55 1d1hA7 SER 13 HB2 -0.00 0.07 0.13 -0.04 3.95 4.11 1d1hA7 SER 13 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1d1hA7 ASP 14 H 0.00 0.24 -0.93 -0.55 8.40 7.17 1d1hA7 ASP 14 HA 0.00 0.21 0.72 -0.75 4.63 4.81 1d1hA7 ASP 14 HB2 0.00 0.16 0.13 -0.04 2.71 2.97 1d1hA7 ASP 14 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 1d1hA7 CYS 15 H 0.00 0.27 -0.24 -0.55 8.50 7.98 1d1hA7 CYS 15 HA 0.01 -0.15 0.94 -0.75 4.58 4.63 1d1hA7 CYS 15 HB2 0.00 0.13 -0.22 -0.04 2.97 2.83 1d1hA7 CYS 15 HB3 -0.03 0.08 -0.02 -0.04 2.97 2.96 1d1hA7 CYS 16 H 0.03 0.24 -0.24 -0.55 8.50 7.98 1d1hA7 CYS 16 HA 0.05 0.19 0.25 -0.75 4.58 4.31 1d1hA7 CYS 16 HB2 0.12 -0.07 -0.07 -0.04 2.97 2.91 1d1hA7 CYS 16 HB3 0.20 -0.09 0.11 -0.04 2.97 3.15 1d1hA7 LYS 17 H 0.09 0.01 0.08 -0.55 8.42 8.05 1d1hA7 LYS 17 HA -0.22 0.32 0.76 -0.75 4.32 4.44 1d1hA7 LYS 17 HB2 -0.07 -0.12 0.20 -0.04 1.87 1.84 1d1hA7 LYS 17 HB3 -0.30 0.04 0.02 -0.04 1.79 1.51 1d1hA7 LYS 17 HG2 -0.16 0.04 0.02 -0.04 1.46 1.31 1d1hA7 LYS 17 HG3 -0.09 0.09 -0.08 -0.04 1.46 1.33 1d1hA7 LYS 17 HD2 -0.01 0.04 0.00 -0.04 1.69 1.69 1d1hA7 LYS 17 HD3 -0.02 -0.07 0.04 -0.04 1.68 1.60 1d1hA7 LYS 17 HE2 -0.08 0.02 0.00 -0.04 2.99 2.89 1d1hA7 LYS 17 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 1d1hA7 HIS 18 H 0.09 0.08 0.11 -0.55 8.41 8.15 1d1hA7 HIS 18 HA 0.27 0.10 0.39 -0.75 4.63 4.64 1d1hA7 HIS 18 HB2 0.14 -0.03 0.05 -0.04 3.26 3.39 1d1hA7 HIS 18 HB3 -0.13 -0.03 0.11 -0.04 3.20 3.10 1d1hA7 HIS 18 HD2 -0.03 -0.01 0.06 -0.04 6.97 6.94 1d1hA7 HIS 18 HE1 -0.05 0.03 0.01 -0.04 7.75 7.70 1d1hA7 LEU 19 H 0.24 -0.08 -1.02 -0.55 8.37 6.97 1d1hA7 LEU 19 HA 0.15 0.12 0.19 -0.75 4.35 4.06 1d1hA7 LEU 19 HB2 -0.02 -0.06 -0.32 -0.04 1.64 1.19 1d1hA7 LEU 19 HB3 -0.14 0.01 -0.34 -0.04 1.64 1.13 1d1hA7 LEU 19 HG -0.65 -0.08 -0.44 -0.04 1.64 0.43 1d1hA7 LEU 19 HD13 -0.45 0.06 -0.20 -0.04 0.93 0.30 1d1hA7 LEU 19 HD23 -0.79 0.00 -0.60 -0.04 0.89 -0.54 1d1hA7 GLY 20 H -0.02 0.34 -0.03 -0.55 8.43 8.17 1d1hA7 GLY 20 HA2 0.12 0.21 0.72 -0.51 4.01 4.55 1d1hA7 GLY 20 HA3 0.14 0.06 0.17 -0.51 4.01 3.86 1d1hA7 CYS 21 H 0.03 0.20 0.13 -0.55 8.50 8.31 1d1hA7 CYS 21 HA -0.02 0.28 0.54 -0.75 4.58 4.63 1d1hA7 CYS 21 HB2 -0.01 0.15 -0.17 -0.04 2.97 2.90 1d1hA7 CYS 21 HB3 -0.05 -0.21 -0.50 -0.04 2.97 2.16 1d1hA7 LYS 22 H -0.03 0.24 0.36 -0.55 8.42 8.44 1d1hA7 LYS 22 HA -0.55 0.12 0.62 -0.75 4.32 3.76 1d1hA7 LYS 22 HB2 0.03 -0.07 0.07 -0.04 1.87 1.86 1d1hA7 LYS 22 HB3 -0.09 -0.08 0.10 -0.04 1.79 1.68 1d1hA7 LYS 22 HG2 -0.05 -0.08 -0.00 -0.04 1.46 1.29 1d1hA7 LYS 22 HG3 -0.05 0.29 0.10 -0.04 1.46 1.77 1d1hA7 LYS 22 HD2 -0.03 0.17 0.04 -0.04 1.69 1.82 1d1hA7 LYS 22 HD3 0.00 -0.08 0.01 -0.04 1.68 1.58 1d1hA7 LYS 22 HE2 0.04 -0.11 -0.00 -0.04 2.99 2.87 1d1hA7 LYS 22 HE3 0.02 0.07 -0.01 -0.04 2.99 3.02 1d1hA7 PHE 23 H -0.64 0.12 0.09 -0.55 8.34 7.36 1d1hA7 PHE 23 HA -0.01 0.21 0.61 -0.75 4.62 4.68 1d1hA7 PHE 23 HB2 0.01 0.01 0.24 -0.04 3.15 3.37 1d1hA7 PHE 23 HB3 -0.01 0.07 0.14 -0.04 3.06 3.22 1d1hA7 PHE 23 HD2 0.00 0.04 0.03 -0.04 7.28 7.31 1d1hA7 PHE 23 HE2 -0.02 -0.11 0.06 -0.04 7.38 7.27 1d1hA7 PHE 23 HZ -0.04 0.19 0.04 -0.04 7.32 7.46 1d1hA7 ARG 24 H 0.02 0.23 -0.75 -0.55 8.46 7.41 1d1hA7 ARG 24 HA 0.03 0.26 0.85 -0.75 4.34 4.73 1d1hA7 ARG 24 HB2 0.22 -0.04 0.04 -0.04 1.90 2.09 1d1hA7 ARG 24 HB3 0.00 0.05 0.07 -0.04 1.80 1.88 1d1hA7 ARG 24 HG2 0.13 0.04 -0.02 -0.04 1.67 1.77 1d1hA7 ARG 24 HG3 0.10 0.08 -0.10 -0.04 1.67 1.71 1d1hA7 ARG 24 HD2 0.12 -0.03 -0.12 -0.04 3.22 3.15 1d1hA7 ARG 24 HD3 0.16 -0.04 -0.06 -0.04 3.22 3.24 1d1hA7 ASP 25 H -0.89 0.10 0.01 -0.55 8.40 7.07 1d1hA7 ASP 25 HA -0.29 0.29 0.84 -0.75 4.63 4.72 1d1hA7 ASP 25 HB2 -1.89 -0.05 0.11 -0.04 2.71 0.84 1d1hA7 ASP 25 HB3 -0.37 0.07 0.13 -0.04 2.70 2.49 1d1hA7 LYS 26 H -0.17 0.19 -0.45 -0.55 8.42 7.43 1d1hA7 LYS 26 HA -0.04 0.14 0.28 -0.75 4.32 3.95 1d1hA7 LYS 26 HB2 -0.02 0.03 0.20 -0.04 1.87 2.04 1d1hA7 LYS 26 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.74 1d1hA7 LYS 26 HG2 -0.08 -0.07 -0.44 -0.04 1.46 0.82 1d1hA7 LYS 26 HG3 -0.07 0.32 -0.35 -0.04 1.46 1.31 1d1hA7 LYS 26 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1d1hA7 LYS 26 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1d1hA7 LYS 26 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.86 1d1hA7 LYS 26 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.82 1d1hA7 TYR 27 H -0.09 -0.22 -0.71 -0.55 8.29 6.72 1d1hA7 TYR 27 HA -0.02 0.36 0.79 -0.75 4.56 4.94 1d1hA7 TYR 27 HB2 -0.07 -0.25 0.03 -0.04 3.06 2.73 1d1hA7 TYR 27 HB3 0.06 0.16 -0.14 -0.04 2.98 3.02 1d1hA7 TYR 27 HD2 0.09 0.05 -0.16 -0.04 7.15 7.09 1d1hA7 TYR 27 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 1d1hA7 CYS 28 H -0.05 0.07 0.12 -0.55 8.50 8.09 1d1hA7 CYS 28 HA -0.09 0.19 0.77 -0.75 4.58 4.70 1d1hA7 CYS 28 HB2 -0.20 0.17 0.14 -0.04 2.97 3.04 1d1hA7 CYS 28 HB3 -0.13 -0.13 -0.15 -0.04 2.97 2.52 1d1hA7 ALA 29 H -0.20 0.56 0.19 -0.55 8.40 8.41 1d1hA7 ALA 29 HA -0.70 0.09 0.97 -0.75 4.34 3.95 1d1hA7 ALA 29 HB3 -0.38 0.02 0.04 -0.04 1.41 1.04 1d1hA7 TRP 30 H -0.63 0.06 0.13 -0.55 7.97 6.99 1d1hA7 TRP 30 HA -0.04 0.23 0.35 -0.75 4.62 4.40 1d1hA7 TRP 30 HB2 -0.09 -0.02 0.08 -0.04 3.23 3.16 1d1hA7 TRP 30 HB3 -0.05 0.03 0.07 -0.04 3.23 3.23 1d1hA7 TRP 30 HD1 -0.10 0.02 0.04 -0.04 7.22 7.15 1d1hA7 TRP 30 HE1 -0.09 0.02 0.02 -0.04 10.20 10.12 1d1hA7 TRP 30 HE3 -0.02 0.25 -0.64 -0.04 7.59 7.13 1d1hA7 TRP 30 HZ2 -0.14 0.03 0.01 -0.04 7.44 7.30 1d1hA7 TRP 30 HZ3 -0.21 -0.13 -0.17 -0.04 7.13 6.57 1d1hA7 TRP 30 HH2 -0.86 -0.00 -0.01 -0.04 7.19 6.27 1d1hA7 ASP 31 H 0.36 0.62 0.31 -0.55 8.40 9.13 1d1hA7 ASP 31 HA -0.01 -0.04 0.39 -0.75 4.63 4.22 1d1hA7 ASP 31 HB2 0.06 -0.02 -0.41 -0.04 2.71 2.29 1d1hA7 ASP 31 HB3 -0.01 -0.01 0.41 -0.04 2.70 3.04 1d1hA7 PHE 32 H -0.06 0.16 -0.05 -0.55 8.34 7.84 1d1hA7 PHE 32 HA 0.03 0.05 0.51 -0.75 4.62 4.45 1d1hA7 PHE 32 HB2 0.05 -0.05 0.18 -0.04 3.15 3.29 1d1hA7 PHE 32 HB3 0.04 0.48 -0.02 -0.04 3.06 3.51 1d1hA7 PHE 32 HD2 0.02 -0.02 0.05 -0.04 7.28 7.29 1d1hA7 PHE 32 HE2 -0.04 -0.06 -0.02 -0.04 7.38 7.22 1d1hA7 PHE 32 HZ -0.04 -0.04 -0.02 -0.04 7.32 7.19 1d1hA7 THR 33 H -0.18 0.36 -0.56 -0.55 8.28 7.36 1d1hA7 THR 33 HA -0.68 0.20 0.85 -0.75 4.39 4.01 1d1hA7 THR 33 HB -0.26 0.08 -0.06 -0.04 4.32 4.04 1d1hA7 THR 33 HG23 -0.30 0.01 0.03 -0.04 1.22 0.91 1d1hA7 PHE 34 H -0.10 0.04 0.04 -0.55 8.34 7.78 1d1hA7 PHE 34 HA -0.07 -0.02 0.27 -0.75 4.62 4.05 1d1hA7 PHE 34 HB2 -0.17 -0.20 0.12 -0.04 3.15 2.87 1d1hA7 PHE 34 HB3 -0.18 0.02 -0.13 -0.04 3.06 2.74 1d1hA7 PHE 34 HD2 0.08 -0.01 -0.34 -0.04 7.28 6.97 1d1hA7 PHE 34 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.30 1d1hA7 PHE 34 HZ 0.06 -0.05 -0.05 -0.04 7.32 7.24 1d1hA7 SER 35 H 0.60 0.00 0.07 -0.55 8.46 8.58 1d1hA7 SER 35 HA 0.27 0.28 0.55 -0.75 4.49 4.83 1d1hA7 SER 35 HB2 0.16 0.03 0.05 -0.04 3.95 4.14 1d1hA7 SER 35 HB3 0.15 0.08 -0.22 -0.04 3.93 3.91