============================================================================= 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 -5.763 6.573 3.317 -99.200 -91.000 PHE 6 1.000 -3.199 -2.480 8.795 -99.200 -91.000 HIS 18 0.900 1.506 10.512 1.428 -99.200 -91.000 PHE 23 1.000 6.505 -10.773 -4.481 -99.200 -91.000 TYR 27 0.840 -0.344 -5.691 5.408 -99.200 -91.000 TRP 30 1.040 1.623 5.141 6.148 -99.200 -91.000 TRP6 30 1.020 -0.097 6.131 4.873 -99.200 -91.000 PHE 32 1.000 3.590 8.807 -4.471 -99.200 -91.000 PHE 34 1.000 7.356 12.618 -8.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA13 GLU 1 HA -0.00 -0.05 0.10 -0.75 4.29 3.58 1d1hA13 GLU 1 HB2 -0.01 0.01 0.00 -0.04 2.09 2.04 1d1hA13 GLU 1 HB3 -0.01 0.02 -0.10 -0.04 1.99 1.86 1d1hA13 GLU 1 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 1d1hA13 GLU 1 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1d1hA13 CYS 2 H 0.00 0.09 -0.15 -0.55 8.50 7.89 1d1hA13 CYS 2 HA -0.02 0.05 -0.14 -0.75 4.58 3.72 1d1hA13 CYS 2 HB2 -0.01 0.05 0.12 -0.04 2.97 3.09 1d1hA13 CYS 2 HB3 0.02 0.14 -0.55 -0.04 2.97 2.54 1d1hA13 ARG 3 H -0.01 0.36 0.09 -0.55 8.46 8.35 1d1hA13 ARG 3 HA 0.04 0.05 0.73 -0.75 4.34 4.41 1d1hA13 ARG 3 HB2 -0.01 0.33 0.32 -0.04 1.90 2.50 1d1hA13 ARG 3 HB3 -0.00 0.11 0.18 -0.04 1.80 2.05 1d1hA13 ARG 3 HG2 0.00 0.14 -0.00 -0.04 1.67 1.77 1d1hA13 ARG 3 HG3 0.02 -0.23 -0.35 -0.04 1.67 1.07 1d1hA13 ARG 3 HD2 0.03 -0.05 0.01 -0.04 3.22 3.18 1d1hA13 ARG 3 HD3 0.02 -0.13 -0.21 -0.04 3.22 2.86 1d1hA13 TYR 4 H 0.16 0.29 0.17 -0.55 8.29 8.37 1d1hA13 TYR 4 HA -0.06 -0.06 0.22 -0.75 4.56 3.91 1d1hA13 TYR 4 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 1d1hA13 TYR 4 HB3 -0.03 0.11 0.07 -0.04 2.98 3.10 1d1hA13 TYR 4 HD2 0.01 0.03 0.06 -0.04 7.15 7.21 1d1hA13 TYR 4 HE2 0.20 0.02 0.02 -0.04 6.85 7.06 1d1hA13 LEU 5 H 0.05 0.06 0.09 -0.55 8.37 8.02 1d1hA13 LEU 5 HA -0.44 0.13 0.42 -0.75 4.35 3.71 1d1hA13 LEU 5 HB2 -0.16 -0.05 0.16 -0.04 1.64 1.55 1d1hA13 LEU 5 HB3 0.09 0.05 0.02 -0.04 1.64 1.76 1d1hA13 LEU 5 HG -0.22 0.02 0.03 -0.04 1.64 1.43 1d1hA13 LEU 5 HD13 -0.67 0.03 0.16 -0.04 0.93 0.41 1d1hA13 LEU 5 HD23 -1.84 -0.05 0.03 -0.04 0.89 -1.01 1d1hA13 PHE 6 H -0.36 0.54 0.34 -0.55 8.34 8.30 1d1hA13 PHE 6 HA -0.17 -0.04 0.33 -0.75 4.62 3.98 1d1hA13 PHE 6 HB2 -0.11 0.29 -0.04 -0.04 3.15 3.26 1d1hA13 PHE 6 HB3 -0.11 -0.02 0.24 -0.04 3.06 3.12 1d1hA13 PHE 6 HD2 -0.25 -0.01 -0.13 -0.04 7.28 6.85 1d1hA13 PHE 6 HE2 -0.26 -0.00 -0.02 -0.04 7.38 7.06 1d1hA13 PHE 6 HZ -0.20 -0.00 -0.01 -0.04 7.32 7.07 1d1hA13 GLY 7 H -0.00 0.34 -0.16 -0.55 8.43 8.06 1d1hA13 GLY 7 HA2 0.06 0.12 0.74 -0.51 4.01 4.43 1d1hA13 GLY 7 HA3 0.04 -0.03 0.14 -0.51 4.01 3.65 1d1hA13 GLY 8 H 0.07 0.18 0.10 -0.55 8.43 8.23 1d1hA13 GLY 8 HA2 0.05 0.21 0.44 -0.51 4.01 4.19 1d1hA13 GLY 8 HA3 0.03 -0.02 0.34 -0.51 4.01 3.85 1d1hA13 CYS 9 H -0.01 0.50 0.23 -0.55 8.50 8.66 1d1hA13 CYS 9 HA -0.02 0.15 0.96 -0.75 4.58 4.91 1d1hA13 CYS 9 HB2 -0.05 0.01 -0.03 -0.04 2.97 2.86 1d1hA13 CYS 9 HB3 -0.03 0.18 -0.20 -0.04 2.97 2.87 1d1hA13 LYS 10 H -0.04 0.15 0.17 -0.55 8.42 8.14 1d1hA13 LYS 10 HA -0.05 0.18 0.68 -0.75 4.32 4.37 1d1hA13 LYS 10 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1d1hA13 LYS 10 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.66 1d1hA13 LYS 10 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.40 1d1hA13 LYS 10 HG3 -0.04 -0.00 0.09 -0.04 1.46 1.46 1d1hA13 LYS 10 HD2 -0.03 0.02 0.01 -0.04 1.69 1.64 1d1hA13 LYS 10 HD3 -0.03 -0.01 -0.13 -0.04 1.68 1.47 1d1hA13 LYS 10 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1d1hA13 LYS 10 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1d1hA13 THR 11 H -0.06 0.07 0.02 -0.55 8.28 7.77 1d1hA13 THR 11 HA -0.12 0.25 0.54 -0.75 4.39 4.31 1d1hA13 THR 11 HB -0.08 0.13 0.12 -0.04 4.32 4.44 1d1hA13 THR 11 HG23 -0.05 -0.01 -0.31 -0.04 1.22 0.81 1d1hA13 THR 12 H -0.07 0.21 0.17 -0.55 8.28 8.04 1d1hA13 THR 12 HA -0.05 -0.08 0.64 -0.75 4.39 4.14 1d1hA13 THR 12 HB -0.04 -0.03 0.18 -0.04 4.32 4.39 1d1hA13 THR 12 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1d1hA13 SER 13 H -0.05 0.02 -0.11 -0.55 8.46 7.78 1d1hA13 SER 13 HA -0.05 0.27 0.58 -0.75 4.49 4.54 1d1hA13 SER 13 HB2 -0.03 -0.01 0.00 -0.04 3.95 3.87 1d1hA13 SER 13 HB3 -0.03 0.08 0.15 -0.04 3.93 4.09 1d1hA13 ASP 14 H -0.05 0.18 -0.91 -0.55 8.40 7.08 1d1hA13 ASP 14 HA -0.03 0.22 0.72 -0.75 4.63 4.78 1d1hA13 ASP 14 HB2 -0.05 0.09 0.14 -0.04 2.71 2.86 1d1hA13 ASP 14 HB3 -0.03 0.08 0.26 -0.04 2.70 2.97 1d1hA13 CYS 15 H -0.06 0.28 -0.31 -0.55 8.50 7.87 1d1hA13 CYS 15 HA -0.04 -0.12 0.95 -0.75 4.58 4.61 1d1hA13 CYS 15 HB2 -0.07 0.21 -0.26 -0.04 2.97 2.81 1d1hA13 CYS 15 HB3 -0.09 0.02 -0.08 -0.04 2.97 2.78 1d1hA13 CYS 16 H -0.07 0.17 -0.29 -0.55 8.50 7.75 1d1hA13 CYS 16 HA -0.06 0.19 0.27 -0.75 4.58 4.22 1d1hA13 CYS 16 HB2 -0.19 -0.07 -0.06 -0.04 2.97 2.61 1d1hA13 CYS 16 HB3 -0.05 -0.06 0.12 -0.04 2.97 2.94 1d1hA13 LYS 17 H -0.14 -0.00 0.08 -0.55 8.42 7.80 1d1hA13 LYS 17 HA -0.54 0.32 0.75 -0.75 4.32 4.09 1d1hA13 LYS 17 HB2 -0.32 -0.20 0.20 -0.04 1.87 1.50 1d1hA13 LYS 17 HB3 -0.57 0.06 0.02 -0.04 1.79 1.27 1d1hA13 LYS 17 HG2 -0.20 -0.00 -0.07 -0.04 1.46 1.15 1d1hA13 LYS 17 HG3 -0.16 -0.01 0.04 -0.04 1.46 1.28 1d1hA13 LYS 17 HD2 -0.27 -0.02 -0.00 -0.04 1.69 1.36 1d1hA13 LYS 17 HD3 -0.30 0.09 -0.02 -0.04 1.68 1.41 1d1hA13 LYS 17 HE2 -0.10 0.05 -0.01 -0.04 2.99 2.89 1d1hA13 LYS 17 HE3 -0.09 -0.03 -0.00 -0.04 2.99 2.83 1d1hA13 HIS 18 H -0.10 0.06 0.09 -0.55 8.41 7.92 1d1hA13 HIS 18 HA 0.24 0.12 0.29 -0.75 4.63 4.52 1d1hA13 HIS 18 HB2 0.23 -0.04 0.06 -0.04 3.26 3.48 1d1hA13 HIS 18 HB3 -0.04 -0.04 0.05 -0.04 3.20 3.13 1d1hA13 HIS 18 HD2 0.26 0.07 -0.01 -0.04 6.97 7.25 1d1hA13 HIS 18 HE1 -0.05 0.02 0.01 -0.04 7.75 7.68 1d1hA13 LEU 19 H 0.07 -0.10 -1.04 -0.55 8.37 6.75 1d1hA13 LEU 19 HA 0.13 0.04 0.30 -0.75 4.35 4.06 1d1hA13 LEU 19 HB2 -0.14 -0.09 -0.32 -0.04 1.64 1.05 1d1hA13 LEU 19 HB3 -0.16 0.04 -0.36 -0.04 1.64 1.12 1d1hA13 LEU 19 HG -0.67 -0.05 -0.41 -0.04 1.64 0.47 1d1hA13 LEU 19 HD13 -0.55 -0.07 -0.17 -0.04 0.93 0.10 1d1hA13 LEU 19 HD23 -0.60 0.01 -0.70 -0.04 0.89 -0.44 1d1hA13 GLY 20 H -0.01 0.53 0.02 -0.55 8.43 8.42 1d1hA13 GLY 20 HA2 -0.01 0.18 0.81 -0.51 4.01 4.48 1d1hA13 GLY 20 HA3 0.04 0.09 0.27 -0.51 4.01 3.90 1d1hA13 CYS 21 H -0.04 0.17 0.18 -0.55 8.50 8.26 1d1hA13 CYS 21 HA -0.07 0.14 0.61 -0.75 4.58 4.51 1d1hA13 CYS 21 HB2 -0.06 0.11 -0.02 -0.04 2.97 2.96 1d1hA13 CYS 21 HB3 -0.08 -0.26 -0.69 -0.04 2.97 1.90 1d1hA13 LYS 22 H -0.09 0.19 0.19 -0.55 8.42 8.16 1d1hA13 LYS 22 HA -0.02 0.15 0.56 -0.75 4.32 4.26 1d1hA13 LYS 22 HB2 -0.08 -0.07 0.01 -0.04 1.87 1.68 1d1hA13 LYS 22 HB3 0.01 -0.05 0.16 -0.04 1.79 1.87 1d1hA13 LYS 22 HG2 0.01 0.03 0.00 -0.04 1.46 1.46 1d1hA13 LYS 22 HG3 -0.03 0.13 0.05 -0.04 1.46 1.58 1d1hA13 LYS 22 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1d1hA13 LYS 22 HD3 -0.09 -0.07 -0.00 -0.04 1.68 1.48 1d1hA13 LYS 22 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1d1hA13 LYS 22 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1d1hA13 PHE 23 H 0.12 0.17 0.14 -0.55 8.34 8.21 1d1hA13 PHE 23 HA -0.06 0.17 0.74 -0.75 4.62 4.72 1d1hA13 PHE 23 HB2 -0.03 0.01 0.13 -0.04 3.15 3.21 1d1hA13 PHE 23 HB3 -0.04 0.02 0.10 -0.04 3.06 3.10 1d1hA13 PHE 23 HD2 -0.03 -0.00 -0.02 -0.04 7.28 7.19 1d1hA13 PHE 23 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 1d1hA13 PHE 23 HZ -0.01 0.01 0.01 -0.04 7.32 7.28 1d1hA13 ARG 24 H 0.13 0.25 0.10 -0.55 8.46 8.39 1d1hA13 ARG 24 HA 0.07 0.06 0.35 -0.75 4.34 4.07 1d1hA13 ARG 24 HB2 0.09 0.04 -0.44 -0.04 1.90 1.55 1d1hA13 ARG 24 HB3 0.00 0.04 0.13 -0.04 1.80 1.93 1d1hA13 ARG 24 HG2 0.06 -0.03 -0.01 -0.04 1.67 1.65 1d1hA13 ARG 24 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 1d1hA13 ARG 24 HD2 -0.00 0.03 0.02 -0.04 3.22 3.22 1d1hA13 ARG 24 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 1d1hA13 ASP 25 H -0.08 0.29 -0.98 -0.55 8.40 7.07 1d1hA13 ASP 25 HA -0.36 0.06 0.27 -0.75 4.63 3.85 1d1hA13 ASP 25 HB2 -1.11 -0.02 -0.06 -0.04 2.71 1.48 1d1hA13 ASP 25 HB3 -0.28 0.03 -0.01 -0.04 2.70 2.40 1d1hA13 LYS 26 H -0.22 0.08 -0.51 -0.55 8.42 7.21 1d1hA13 LYS 26 HA -0.10 0.05 0.28 -0.75 4.32 3.80 1d1hA13 LYS 26 HB2 -0.09 0.19 -0.30 -0.04 1.87 1.63 1d1hA13 LYS 26 HB3 -0.05 0.04 0.31 -0.04 1.79 2.05 1d1hA13 LYS 26 HG2 -0.02 -0.04 0.12 -0.04 1.46 1.48 1d1hA13 LYS 26 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1d1hA13 LYS 26 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 1d1hA13 LYS 26 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1d1hA13 LYS 26 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1d1hA13 LYS 26 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1d1hA13 TYR 27 H -0.76 0.05 -0.85 -0.55 8.29 6.17 1d1hA13 TYR 27 HA -0.05 0.19 0.59 -0.75 4.56 4.53 1d1hA13 TYR 27 HB2 -0.15 -0.21 -0.03 -0.04 3.06 2.63 1d1hA13 TYR 27 HB3 -0.01 0.09 -0.18 -0.04 2.98 2.83 1d1hA13 TYR 27 HD2 -0.13 0.01 -0.37 -0.04 7.15 6.62 1d1hA13 TYR 27 HE2 -0.10 -0.00 -0.07 -0.04 6.85 6.64 1d1hA13 CYS 28 H 0.06 0.02 -0.02 -0.55 8.50 8.01 1d1hA13 CYS 28 HA -0.04 0.20 0.73 -0.75 4.58 4.71 1d1hA13 CYS 28 HB2 -0.12 0.12 0.11 -0.04 2.97 3.03 1d1hA13 CYS 28 HB3 -0.12 -0.10 -0.17 -0.04 2.97 2.53 1d1hA13 ALA 29 H -0.07 0.61 0.19 -0.55 8.40 8.58 1d1hA13 ALA 29 HA -0.40 0.06 0.94 -0.75 4.34 4.18 1d1hA13 ALA 29 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 1d1hA13 TRP 30 H -0.48 0.05 0.13 -0.55 7.97 7.13 1d1hA13 TRP 30 HA -0.01 0.15 0.34 -0.75 4.62 4.34 1d1hA13 TRP 30 HB2 -0.02 -0.03 0.09 -0.04 3.23 3.23 1d1hA13 TRP 30 HB3 -0.02 0.03 0.05 -0.04 3.23 3.25 1d1hA13 TRP 30 HD1 -0.01 0.02 0.04 -0.04 7.22 7.22 1d1hA13 TRP 30 HE1 0.02 0.02 0.02 -0.04 10.20 10.22 1d1hA13 TRP 30 HE3 -0.00 0.29 -0.56 -0.04 7.59 7.27 1d1hA13 TRP 30 HZ2 0.08 0.03 0.01 -0.04 7.44 7.51 1d1hA13 TRP 30 HZ3 -0.17 -0.13 -0.15 -0.04 7.13 6.63 1d1hA13 TRP 30 HH2 -0.15 -0.00 -0.02 -0.04 7.19 6.98 1d1hA13 ASP 31 H 0.38 0.99 0.28 -0.55 8.40 9.51 1d1hA13 ASP 31 HA 0.16 -0.12 0.33 -0.75 4.63 4.25 1d1hA13 ASP 31 HB2 0.11 0.22 -0.21 -0.04 2.71 2.78 1d1hA13 ASP 31 HB3 0.11 -0.10 0.01 -0.04 2.70 2.68 1d1hA13 PHE 32 H 0.20 0.12 0.05 -0.55 8.34 8.16 1d1hA13 PHE 32 HA 0.04 0.19 0.76 -0.75 4.62 4.86 1d1hA13 PHE 32 HB2 0.12 0.36 -0.13 -0.04 3.15 3.46 1d1hA13 PHE 32 HB3 0.18 -0.16 0.06 -0.04 3.06 3.10 1d1hA13 PHE 32 HD2 0.02 -0.09 -0.03 -0.04 7.28 7.14 1d1hA13 PHE 32 HE2 -0.14 -0.03 -0.03 -0.04 7.38 7.14 1d1hA13 PHE 32 HZ -0.28 -0.04 -0.04 -0.04 7.32 6.92 1d1hA13 THR 33 H 0.17 0.19 0.09 -0.55 8.28 8.18 1d1hA13 THR 33 HA -0.14 0.22 0.88 -0.75 4.39 4.60 1d1hA13 THR 33 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1d1hA13 THR 33 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.08 1d1hA13 PHE 34 H 0.02 0.17 0.07 -0.55 8.34 8.05 1d1hA13 PHE 34 HA -0.11 0.26 0.86 -0.75 4.62 4.88 1d1hA13 PHE 34 HB2 -0.21 0.00 -0.02 -0.04 3.15 2.89 1d1hA13 PHE 34 HB3 -0.09 0.01 0.14 -0.04 3.06 3.08 1d1hA13 PHE 34 HD2 -0.07 -0.00 0.00 -0.04 7.28 7.17 1d1hA13 PHE 34 HE2 0.00 -0.00 -0.00 -0.04 7.38 7.33 1d1hA13 PHE 34 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 1d1hA13 SER 35 H 0.09 0.08 -0.36 -0.55 8.46 7.72 1d1hA13 SER 35 HA 0.11 0.17 0.29 -0.75 4.49 4.31 1d1hA13 SER 35 HB2 0.04 0.11 -0.32 -0.04 3.95 3.74 1d1hA13 SER 35 HB3 0.04 -0.03 -0.04 -0.04 3.93 3.86