============================================================================= 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 -5.952 6.548 2.445 -99.200 -91.000 PHE 6 1.000 -4.241 -4.552 8.263 -99.200 -91.000 HIS 18 0.900 1.193 10.514 0.992 -99.200 -91.000 PHE 23 1.000 5.150 -9.628 3.123 -99.200 -91.000 TYR 27 0.840 -0.224 -5.511 5.210 -99.200 -91.000 TRP 30 1.040 1.451 5.420 6.316 -99.200 -91.000 TRP6 30 1.020 -0.313 6.318 5.031 -99.200 -91.000 PHE 32 1.000 4.673 5.484 -6.300 -99.200 -91.000 PHE 34 1.000 13.049 -0.872 -2.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA15 GLU 1 HA 0.02 -0.07 0.10 -0.75 4.29 3.58 1d1hA15 GLU 1 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 1d1hA15 GLU 1 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1d1hA15 GLU 1 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1d1hA15 GLU 1 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1d1hA15 CYS 2 H 0.01 0.09 -0.05 -0.55 8.50 8.00 1d1hA15 CYS 2 HA -0.02 0.08 -0.12 -0.75 4.58 3.77 1d1hA15 CYS 2 HB2 -0.05 0.02 -0.10 -0.04 2.97 2.80 1d1hA15 CYS 2 HB3 -0.01 0.02 0.07 -0.04 2.97 3.01 1d1hA15 ARG 3 H -0.01 0.37 0.24 -0.55 8.46 8.52 1d1hA15 ARG 3 HA 0.04 0.02 0.62 -0.75 4.34 4.27 1d1hA15 ARG 3 HB2 -0.00 0.24 0.21 -0.04 1.90 2.31 1d1hA15 ARG 3 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 1d1hA15 ARG 3 HG2 -0.00 0.16 0.01 -0.04 1.67 1.80 1d1hA15 ARG 3 HG3 -0.00 -0.19 -0.77 -0.04 1.67 0.67 1d1hA15 ARG 3 HD2 0.03 -0.17 -0.00 -0.04 3.22 3.04 1d1hA15 ARG 3 HD3 0.02 0.21 -0.14 -0.04 3.22 3.28 1d1hA15 TYR 4 H 0.15 0.33 0.20 -0.55 8.29 8.41 1d1hA15 TYR 4 HA -0.02 -0.08 0.22 -0.75 4.56 3.92 1d1hA15 TYR 4 HB2 0.00 0.12 0.12 -0.04 3.06 3.26 1d1hA15 TYR 4 HB3 -0.04 0.02 0.11 -0.04 2.98 3.03 1d1hA15 TYR 4 HD2 -0.01 0.00 0.05 -0.04 7.15 7.15 1d1hA15 TYR 4 HE2 0.26 0.01 0.01 -0.04 6.85 7.09 1d1hA15 LEU 5 H 0.17 0.06 0.06 -0.55 8.37 8.11 1d1hA15 LEU 5 HA -0.23 0.09 0.35 -0.75 4.35 3.81 1d1hA15 LEU 5 HB2 -0.26 -0.05 0.15 -0.04 1.64 1.43 1d1hA15 LEU 5 HB3 -0.15 0.06 0.00 -0.04 1.64 1.51 1d1hA15 LEU 5 HG -0.50 0.07 0.11 -0.04 1.64 1.29 1d1hA15 LEU 5 HD13 -1.95 -0.04 0.01 -0.04 0.93 -1.09 1d1hA15 LEU 5 HD23 -0.20 0.01 0.01 -0.04 0.89 0.67 1d1hA15 PHE 6 H -0.00 0.48 0.34 -0.55 8.34 8.60 1d1hA15 PHE 6 HA -0.17 -0.02 0.36 -0.75 4.62 4.03 1d1hA15 PHE 6 HB2 -0.17 -0.06 -0.45 -0.04 3.15 2.43 1d1hA15 PHE 6 HB3 -0.10 0.05 0.28 -0.04 3.06 3.24 1d1hA15 PHE 6 HD2 -0.31 -0.00 0.05 -0.04 7.28 6.98 1d1hA15 PHE 6 HE2 -0.30 -0.01 0.00 -0.04 7.38 7.04 1d1hA15 PHE 6 HZ -0.13 -0.00 -0.00 -0.04 7.32 7.14 1d1hA15 GLY 7 H 0.03 0.20 -0.06 -0.55 8.43 8.05 1d1hA15 GLY 7 HA2 0.03 0.12 0.77 -0.51 4.01 4.41 1d1hA15 GLY 7 HA3 0.03 -0.01 0.10 -0.51 4.01 3.61 1d1hA15 GLY 8 H -0.01 0.11 0.12 -0.55 8.43 8.10 1d1hA15 GLY 8 HA2 -0.06 0.24 0.43 -0.51 4.01 4.11 1d1hA15 GLY 8 HA3 -0.03 -0.05 0.37 -0.51 4.01 3.78 1d1hA15 CYS 9 H -0.08 0.85 0.43 -0.55 8.50 9.15 1d1hA15 CYS 9 HA -0.03 0.13 0.98 -0.75 4.58 4.90 1d1hA15 CYS 9 HB2 -0.04 -0.00 -0.04 -0.04 2.97 2.85 1d1hA15 CYS 9 HB3 -0.03 0.10 -0.23 -0.04 2.97 2.77 1d1hA15 LYS 10 H -0.03 0.14 0.18 -0.55 8.42 8.15 1d1hA15 LYS 10 HA -0.06 0.19 0.69 -0.75 4.32 4.40 1d1hA15 LYS 10 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 1d1hA15 LYS 10 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.68 1d1hA15 LYS 10 HG2 -0.04 0.04 0.11 -0.04 1.46 1.53 1d1hA15 LYS 10 HG3 -0.03 0.00 0.02 -0.04 1.46 1.42 1d1hA15 LYS 10 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 1d1hA15 LYS 10 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1d1hA15 LYS 10 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 1d1hA15 LYS 10 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 1d1hA15 THR 11 H -0.03 0.08 0.04 -0.55 8.28 7.82 1d1hA15 THR 11 HA -0.04 0.27 0.60 -0.75 4.39 4.46 1d1hA15 THR 11 HB -0.02 0.13 0.10 -0.04 4.32 4.49 1d1hA15 THR 11 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 1d1hA15 THR 12 H -0.03 0.21 0.17 -0.55 8.28 8.09 1d1hA15 THR 12 HA -0.03 -0.05 0.62 -0.75 4.39 4.17 1d1hA15 THR 12 HB -0.05 -0.02 0.19 -0.04 4.32 4.40 1d1hA15 THR 12 HG23 -0.11 0.01 0.08 -0.04 1.22 1.16 1d1hA15 SER 13 H 0.00 0.05 -0.10 -0.55 8.46 7.87 1d1hA15 SER 13 HA 0.07 0.23 0.56 -0.75 4.49 4.61 1d1hA15 SER 13 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 1d1hA15 SER 13 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 1d1hA15 ASP 14 H 0.00 0.17 -0.95 -0.55 8.40 7.07 1d1hA15 ASP 14 HA 0.00 0.20 0.65 -0.75 4.63 4.73 1d1hA15 ASP 14 HB2 -0.02 0.22 0.15 -0.04 2.71 3.02 1d1hA15 ASP 14 HB3 -0.01 0.12 0.25 -0.04 2.70 3.01 1d1hA15 CYS 15 H 0.02 0.23 -0.36 -0.55 8.50 7.84 1d1hA15 CYS 15 HA -0.01 -0.02 0.94 -0.75 4.58 4.74 1d1hA15 CYS 15 HB2 0.04 0.12 -0.26 -0.04 2.97 2.82 1d1hA15 CYS 15 HB3 -0.01 0.07 -0.07 -0.04 2.97 2.92 1d1hA15 CYS 16 H -0.08 0.23 -0.37 -0.55 8.50 7.73 1d1hA15 CYS 16 HA -0.08 0.10 0.22 -0.75 4.58 4.06 1d1hA15 CYS 16 HB2 -0.37 -0.07 -0.07 -0.04 2.97 2.43 1d1hA15 CYS 16 HB3 -0.42 -0.07 0.11 -0.04 2.97 2.55 1d1hA15 LYS 17 H -0.09 0.02 0.07 -0.55 8.42 7.87 1d1hA15 LYS 17 HA 0.07 0.30 0.74 -0.75 4.32 4.67 1d1hA15 LYS 17 HB2 0.07 -0.17 0.20 -0.04 1.87 1.92 1d1hA15 LYS 17 HB3 0.10 0.07 0.03 -0.04 1.79 1.95 1d1hA15 LYS 17 HG2 -0.01 0.10 -0.04 -0.04 1.46 1.47 1d1hA15 LYS 17 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.35 1d1hA15 LYS 17 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1d1hA15 LYS 17 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1d1hA15 LYS 17 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1d1hA15 LYS 17 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1d1hA15 HIS 18 H 0.29 0.07 0.10 -0.55 8.41 8.32 1d1hA15 HIS 18 HA 0.19 0.10 0.39 -0.75 4.63 4.56 1d1hA15 HIS 18 HB2 0.48 -0.03 0.06 -0.04 3.26 3.73 1d1hA15 HIS 18 HB3 0.16 -0.03 0.12 -0.04 3.20 3.40 1d1hA15 HIS 18 HD2 -0.39 0.01 0.04 -0.04 6.97 6.58 1d1hA15 HIS 18 HE1 -0.03 0.04 0.00 -0.04 7.75 7.72 1d1hA15 LEU 19 H 0.27 -0.11 -1.05 -0.55 8.37 6.94 1d1hA15 LEU 19 HA 0.27 0.21 0.21 -0.75 4.35 4.28 1d1hA15 LEU 19 HB2 0.02 -0.10 -0.33 -0.04 1.64 1.18 1d1hA15 LEU 19 HB3 0.01 0.03 -0.28 -0.04 1.64 1.36 1d1hA15 LEU 19 HG -0.25 -0.03 -0.47 -0.04 1.64 0.85 1d1hA15 LEU 19 HD13 -0.09 -0.08 -0.18 -0.04 0.93 0.54 1d1hA15 LEU 19 HD23 -0.29 0.03 -0.75 -0.04 0.89 -0.16 1d1hA15 GLY 20 H 0.08 0.19 0.05 -0.55 8.43 8.21 1d1hA15 GLY 20 HA2 0.05 0.09 0.70 -0.51 4.01 4.34 1d1hA15 GLY 20 HA3 0.04 0.19 0.34 -0.51 4.01 4.08 1d1hA15 CYS 21 H -0.02 0.10 0.21 -0.55 8.50 8.25 1d1hA15 CYS 21 HA -0.08 0.18 0.57 -0.75 4.58 4.49 1d1hA15 CYS 21 HB2 -0.04 0.12 -0.06 -0.04 2.97 2.96 1d1hA15 CYS 21 HB3 -0.06 -0.23 -0.51 -0.04 2.97 2.13 1d1hA15 LYS 22 H -0.20 0.27 0.23 -0.55 8.42 8.17 1d1hA15 LYS 22 HA -0.04 0.13 0.63 -0.75 4.32 4.28 1d1hA15 LYS 22 HB2 -0.37 -0.03 0.05 -0.04 1.87 1.48 1d1hA15 LYS 22 HB3 0.09 -0.10 0.16 -0.04 1.79 1.90 1d1hA15 LYS 22 HG2 0.02 0.13 -0.04 -0.04 1.46 1.53 1d1hA15 LYS 22 HG3 -0.09 0.06 0.09 -0.04 1.46 1.47 1d1hA15 LYS 22 HD2 0.18 -0.02 -0.06 -0.04 1.69 1.75 1d1hA15 LYS 22 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 1d1hA15 LYS 22 HE2 0.10 0.08 -0.01 -0.04 2.99 3.12 1d1hA15 LYS 22 HE3 0.16 -0.00 -0.02 -0.04 2.99 3.09 1d1hA15 PHE 23 H 0.27 0.07 0.11 -0.55 8.34 8.24 1d1hA15 PHE 23 HA -0.11 0.13 0.30 -0.75 4.62 4.20 1d1hA15 PHE 23 HB2 -0.09 -0.07 0.23 -0.04 3.15 3.17 1d1hA15 PHE 23 HB3 -0.10 0.07 0.17 -0.04 3.06 3.16 1d1hA15 PHE 23 HD2 -0.10 0.01 0.07 -0.04 7.28 7.22 1d1hA15 PHE 23 HE2 -0.06 0.07 -0.03 -0.04 7.38 7.32 1d1hA15 PHE 23 HZ -0.03 0.06 -0.02 -0.04 7.32 7.29 1d1hA15 ARG 24 H 0.23 0.12 0.13 -0.55 8.46 8.40 1d1hA15 ARG 24 HA -0.13 0.12 0.33 -0.75 4.34 3.90 1d1hA15 ARG 24 HB2 0.10 -0.03 0.15 -0.04 1.90 2.08 1d1hA15 ARG 24 HB3 0.07 0.01 -0.05 -0.04 1.80 1.79 1d1hA15 ARG 24 HG2 -0.04 0.03 -0.03 -0.04 1.67 1.59 1d1hA15 ARG 24 HG3 -0.05 0.04 0.09 -0.04 1.67 1.71 1d1hA15 ARG 24 HD2 0.04 -0.03 0.02 -0.04 3.22 3.21 1d1hA15 ARG 24 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1d1hA15 ASP 25 H -1.79 -0.12 -0.93 -0.55 8.40 5.01 1d1hA15 ASP 25 HA -0.68 -0.00 0.25 -0.75 4.63 3.44 1d1hA15 ASP 25 HB2 -1.60 -0.01 -0.00 -0.04 2.71 1.05 1d1hA15 ASP 25 HB3 -1.99 -0.09 -0.05 -0.04 2.70 0.53 1d1hA15 LYS 26 H -0.53 0.38 -0.53 -0.55 8.42 7.19 1d1hA15 LYS 26 HA -0.23 0.11 0.36 -0.75 4.32 3.80 1d1hA15 LYS 26 HB2 -0.19 0.13 -0.17 -0.04 1.87 1.60 1d1hA15 LYS 26 HB3 -0.19 0.07 0.40 -0.04 1.79 2.03 1d1hA15 LYS 26 HG2 -0.09 -0.07 0.04 -0.04 1.46 1.30 1d1hA15 LYS 26 HG3 -0.11 -0.11 0.14 -0.04 1.46 1.34 1d1hA15 LYS 26 HD2 -0.11 0.11 0.09 -0.04 1.69 1.74 1d1hA15 LYS 26 HD3 -0.11 0.03 0.04 -0.04 1.68 1.60 1d1hA15 LYS 26 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.85 1d1hA15 LYS 26 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1d1hA15 TYR 27 H -0.83 -0.03 -0.64 -0.55 8.29 6.23 1d1hA15 TYR 27 HA -0.20 0.35 0.61 -0.75 4.56 4.57 1d1hA15 TYR 27 HB2 -0.33 -0.26 0.08 -0.04 3.06 2.51 1d1hA15 TYR 27 HB3 -0.55 0.08 -0.19 -0.04 2.98 2.27 1d1hA15 TYR 27 HD2 -0.35 0.10 -0.31 -0.04 7.15 6.55 1d1hA15 TYR 27 HE2 -0.10 0.00 -0.09 -0.04 6.85 6.62 1d1hA15 CYS 28 H 0.12 -0.04 0.19 -0.55 8.50 8.22 1d1hA15 CYS 28 HA 0.01 0.25 0.81 -0.75 4.58 4.90 1d1hA15 CYS 28 HB2 -0.02 0.15 -0.01 -0.04 2.97 3.05 1d1hA15 CYS 28 HB3 -0.00 -0.16 -0.14 -0.04 2.97 2.62 1d1hA15 ALA 29 H 0.04 0.51 0.22 -0.55 8.40 8.63 1d1hA15 ALA 29 HA -0.16 0.01 0.82 -0.75 4.34 4.26 1d1hA15 ALA 29 HB3 0.13 0.04 0.01 -0.04 1.41 1.56 1d1hA15 TRP 30 H -0.28 0.03 0.12 -0.55 7.97 7.29 1d1hA15 TRP 30 HA 0.14 0.14 0.28 -0.75 4.62 4.42 1d1hA15 TRP 30 HB2 0.09 -0.01 0.06 -0.04 3.23 3.34 1d1hA15 TRP 30 HB3 0.10 0.02 0.08 -0.04 3.23 3.38 1d1hA15 TRP 30 HD1 0.08 0.03 0.04 -0.04 7.22 7.32 1d1hA15 TRP 30 HE1 0.07 0.02 0.02 -0.04 10.20 10.27 1d1hA15 TRP 30 HE3 0.20 0.21 -0.42 -0.04 7.59 7.54 1d1hA15 TRP 30 HZ2 0.10 0.03 0.01 -0.04 7.44 7.54 1d1hA15 TRP 30 HZ3 0.19 -0.13 -0.12 -0.04 7.13 7.02 1d1hA15 TRP 30 HH2 0.36 -0.00 -0.01 -0.04 7.19 7.50 1d1hA15 ASP 31 H 0.40 0.40 0.30 -0.55 8.40 8.95 1d1hA15 ASP 31 HA 0.17 -0.13 0.37 -0.75 4.63 4.28 1d1hA15 ASP 31 HB2 0.19 -0.15 -0.22 -0.04 2.71 2.49 1d1hA15 ASP 31 HB3 0.18 0.17 0.50 -0.04 2.70 3.51 1d1hA15 PHE 32 H 0.26 -0.03 0.03 -0.55 8.34 8.05 1d1hA15 PHE 32 HA 0.09 0.27 0.25 -0.75 4.62 4.47 1d1hA15 PHE 32 HB2 0.08 0.32 0.12 -0.04 3.15 3.63 1d1hA15 PHE 32 HB3 0.03 -0.13 0.13 -0.04 3.06 3.05 1d1hA15 PHE 32 HD2 0.04 0.10 0.01 -0.04 7.28 7.39 1d1hA15 PHE 32 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 1d1hA15 PHE 32 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.23 1d1hA15 THR 33 H -0.18 0.13 0.23 -0.55 8.28 7.92 1d1hA15 THR 33 HA -0.18 0.01 0.33 -0.75 4.39 3.80 1d1hA15 THR 33 HB -0.31 -0.09 0.18 -0.04 4.32 4.06 1d1hA15 THR 33 HG23 -1.64 -0.03 -0.21 -0.04 1.22 -0.70 1d1hA15 PHE 34 H 0.01 -0.05 0.18 -0.55 8.34 7.92 1d1hA15 PHE 34 HA -0.03 0.26 0.83 -0.75 4.62 4.93 1d1hA15 PHE 34 HB2 -0.04 -0.04 -0.01 -0.04 3.15 3.02 1d1hA15 PHE 34 HB3 -0.04 -0.05 0.01 -0.04 3.06 2.93 1d1hA15 PHE 34 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 1d1hA15 PHE 34 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 1d1hA15 PHE 34 HZ 0.00 -0.03 0.00 -0.04 7.32 7.25 1d1hA15 SER 35 H -0.03 -0.13 0.05 -0.55 8.46 7.80 1d1hA15 SER 35 HA -0.01 0.02 0.18 -0.75 4.49 3.92 1d1hA15 SER 35 HB2 -0.13 0.24 0.10 -0.04 3.95 4.12 1d1hA15 SER 35 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87