============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 3 0.840 11.263 5.431 3.190 -99.200 -91.000 TYR 6 0.840 11.306 0.548 -1.830 -99.200 -91.000 PHE 19 1.000 -15.724 3.857 -1.856 -99.200 -91.000 TRP 26 1.040 -0.897 -9.418 -4.183 -99.200 -91.000 TRP6 26 1.020 -1.024 -11.400 -2.836 -99.200 -91.000 PHE 32 1.000 7.243 -1.030 1.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcoA9 GLY 1 HA2 0.04 0.00 0.07 -0.51 4.01 3.61 2dcoA9 GLY 1 HA3 0.03 -0.03 0.15 -0.51 4.01 3.65 2dcoA9 SER 2 H 0.04 0.16 -0.12 -0.55 8.46 8.00 2dcoA9 SER 2 HA 0.02 -0.12 0.11 -0.75 4.49 3.75 2dcoA9 SER 2 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.94 2dcoA9 SER 2 HB3 0.01 0.05 -0.00 -0.04 3.93 3.94 2dcoA9 TYR 3 H 0.14 0.35 -0.15 -0.55 8.29 8.08 2dcoA9 TYR 3 HA -0.02 0.09 0.45 -0.75 4.56 4.32 2dcoA9 TYR 3 HB2 -0.01 0.15 0.09 -0.04 3.06 3.24 2dcoA9 TYR 3 HB3 -0.04 -0.21 0.11 -0.04 2.98 2.79 2dcoA9 TYR 3 HD2 -0.05 -0.06 -0.02 -0.04 7.15 6.98 2dcoA9 TYR 3 HE2 -0.04 0.04 -0.03 -0.04 6.85 6.77 2dcoA9 ASP 4 H -0.27 0.18 0.25 -0.55 8.40 8.01 2dcoA9 ASP 4 HA -0.23 0.07 0.39 -0.75 4.63 4.11 2dcoA9 ASP 4 HB2 -0.38 0.00 0.11 -0.04 2.71 2.39 2dcoA9 ASP 4 HB3 -0.18 0.03 0.07 -0.04 2.70 2.58 2dcoA9 ALA 5 H -0.15 0.61 -0.22 -0.55 8.40 8.09 2dcoA9 ALA 5 HA -0.12 -0.06 0.20 -0.75 4.34 3.61 2dcoA9 ALA 5 HB3 -0.21 0.04 0.04 -0.04 1.41 1.24 2dcoA9 TYR 6 H -0.19 0.59 -0.55 -0.55 8.29 7.58 2dcoA9 TYR 6 HA -0.13 0.14 0.59 -0.75 4.56 4.41 2dcoA9 TYR 6 HB2 -0.44 0.06 0.11 -0.04 3.06 2.75 2dcoA9 TYR 6 HB3 -1.83 -0.05 -0.02 -0.04 2.98 1.04 2dcoA9 TYR 6 HD2 -0.12 -0.07 -0.06 -0.04 7.15 6.87 2dcoA9 TYR 6 HE2 -0.05 -0.01 0.02 -0.04 6.85 6.78 2dcoA9 ARG 7 H 0.03 0.40 -0.01 -0.55 8.46 8.33 2dcoA9 ARG 7 HA 0.23 0.05 0.32 -0.75 4.34 4.19 2dcoA9 ARG 7 HB2 0.14 0.04 0.01 -0.04 1.90 2.05 2dcoA9 ARG 7 HB3 0.04 0.09 0.03 -0.04 1.80 1.92 2dcoA9 ARG 7 HG2 0.05 0.11 -0.10 -0.04 1.67 1.69 2dcoA9 ARG 7 HG3 0.11 -0.15 -0.23 -0.04 1.67 1.36 2dcoA9 ARG 7 HD2 0.05 0.13 -0.21 -0.04 3.22 3.14 2dcoA9 ARG 7 HD3 0.07 -0.16 -0.42 -0.04 3.22 2.67 2dcoA9 THR 8 H 0.04 0.19 -0.91 -0.55 8.28 7.05 2dcoA9 THR 8 HA 0.04 -0.08 0.29 -0.75 4.39 3.88 2dcoA9 THR 8 HB -0.01 -0.06 -0.08 -0.04 4.32 4.14 2dcoA9 THR 8 HG23 0.02 0.06 -0.12 -0.04 1.22 1.13 2dcoA9 ASP 9 H 0.11 0.28 -0.27 -0.55 8.40 7.96 2dcoA9 ASP 9 HA 0.07 0.14 0.67 -0.75 4.63 4.75 2dcoA9 ASP 9 HB2 0.09 0.11 0.10 -0.04 2.71 2.98 2dcoA9 ASP 9 HB3 0.15 0.04 0.16 -0.04 2.70 3.00 2dcoA9 CYS 10 H 0.17 0.15 -0.11 -0.55 8.50 8.16 2dcoA9 CYS 10 HA 0.10 -0.04 0.21 -0.75 4.58 4.09 2dcoA9 CYS 10 HB2 0.28 -0.03 0.13 -0.04 2.97 3.30 2dcoA9 CYS 10 HB3 0.18 0.10 0.06 -0.04 2.97 3.27 2dcoA9 GLU 11 H 0.07 0.23 -0.74 -0.55 8.60 7.62 2dcoA9 GLU 11 HA 0.05 0.17 0.81 -0.75 4.29 4.56 2dcoA9 GLU 11 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 2dcoA9 GLU 11 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 2dcoA9 GLU 11 HG2 0.05 0.14 -0.01 -0.04 2.34 2.47 2dcoA9 GLU 11 HG3 0.04 0.01 -0.00 -0.04 2.34 2.34 2dcoA9 GLU 12 H 0.06 0.63 0.19 -0.55 8.60 8.93 2dcoA9 GLU 12 HA 0.05 -0.05 0.62 -0.75 4.29 4.15 2dcoA9 GLU 12 HB2 0.06 0.13 0.18 -0.04 2.09 2.42 2dcoA9 GLU 12 HB3 0.06 -0.07 -0.02 -0.04 1.99 1.92 2dcoA9 GLU 12 HG2 0.04 -0.02 0.12 -0.04 2.34 2.44 2dcoA9 GLU 12 HG3 0.05 0.10 0.16 -0.04 2.34 2.61 2dcoA9 LEU 13 H 0.06 0.22 -0.28 -0.55 8.37 7.83 2dcoA9 LEU 13 HA 0.05 -0.01 0.20 -0.75 4.35 3.83 2dcoA9 LEU 13 HB2 0.05 0.12 -0.05 -0.04 1.64 1.72 2dcoA9 LEU 13 HB3 0.04 0.08 0.03 -0.04 1.64 1.74 2dcoA9 LEU 13 HG 0.05 -0.01 -0.18 -0.04 1.64 1.47 2dcoA9 LEU 13 HD13 0.07 0.03 -0.23 -0.04 0.93 0.75 2dcoA9 LEU 13 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2dcoA9 SER 14 H 0.04 0.19 -0.93 -0.55 8.46 7.22 2dcoA9 SER 14 HA 0.03 0.16 0.77 -0.75 4.49 4.69 2dcoA9 SER 14 HB2 0.03 0.01 0.01 -0.04 3.95 3.97 2dcoA9 SER 14 HB3 0.03 0.08 0.10 -0.04 3.93 4.10 2dcoA9 GLY 15 H 0.04 0.20 0.00 -0.55 8.43 8.12 2dcoA9 GLY 15 HA2 0.04 0.20 0.88 -0.51 4.01 4.62 2dcoA9 GLY 15 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 2dcoA9 ALA 16 H 0.05 0.12 0.30 -0.55 8.40 8.33 2dcoA9 ALA 16 HA 0.10 0.11 0.38 -0.75 4.34 4.17 2dcoA9 ALA 16 HB3 0.06 0.00 0.12 -0.04 1.41 1.55 2dcoA9 ARG 17 H 0.06 0.54 -0.33 -0.55 8.46 8.18 2dcoA9 ARG 17 HA 0.05 -0.21 0.31 -0.75 4.34 3.73 2dcoA9 ARG 17 HB2 0.03 0.01 -0.04 -0.04 1.90 1.86 2dcoA9 ARG 17 HB3 0.04 0.00 -0.05 -0.04 1.80 1.75 2dcoA9 ARG 17 HG2 0.04 -0.06 -0.53 -0.04 1.67 1.09 2dcoA9 ARG 17 HG3 0.04 -0.04 -0.15 -0.04 1.67 1.48 2dcoA9 ARG 17 HD2 0.02 -0.05 -0.09 -0.04 3.22 3.05 2dcoA9 ARG 17 HD3 0.02 0.20 -0.07 -0.04 3.22 3.33 2dcoA9 THR 18 H 0.07 0.33 -0.31 -0.55 8.28 7.82 2dcoA9 THR 18 HA -0.07 0.05 0.27 -0.75 4.39 3.89 2dcoA9 THR 18 HB 0.18 0.03 -0.01 -0.04 4.32 4.48 2dcoA9 THR 18 HG23 -0.14 -0.00 0.03 -0.04 1.22 1.07 2dcoA9 PHE 19 H 0.19 0.58 -0.33 -0.55 8.34 8.23 2dcoA9 PHE 19 HA 0.01 0.15 0.72 -0.75 4.62 4.74 2dcoA9 PHE 19 HB2 0.01 0.02 0.06 -0.04 3.15 3.20 2dcoA9 PHE 19 HB3 0.01 -0.03 0.18 -0.04 3.06 3.17 2dcoA9 PHE 19 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.15 2dcoA9 PHE 19 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.30 2dcoA9 PHE 19 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.25 2dcoA9 ARG 20 H 0.06 0.48 -0.18 -0.55 8.46 8.28 2dcoA9 ARG 20 HA 0.06 0.16 0.74 -0.75 4.34 4.55 2dcoA9 ARG 20 HB2 0.07 -0.01 -0.12 -0.04 1.90 1.80 2dcoA9 ARG 20 HB3 0.06 -0.20 -0.04 -0.04 1.80 1.58 2dcoA9 ARG 20 HG2 0.07 -0.09 -0.17 -0.04 1.67 1.43 2dcoA9 ARG 20 HG3 0.06 -0.01 -0.05 -0.04 1.67 1.63 2dcoA9 ARG 20 HD2 0.09 0.27 -0.15 -0.04 3.22 3.39 2dcoA9 ARG 20 HD3 0.12 0.09 -0.49 -0.04 3.22 2.89 2dcoA9 LEU 21 H 0.04 0.20 0.20 -0.55 8.37 8.26 2dcoA9 LEU 21 HA 0.03 -0.04 0.30 -0.75 4.35 3.89 2dcoA9 LEU 21 HB2 0.01 -0.00 0.15 -0.04 1.64 1.75 2dcoA9 LEU 21 HB3 0.00 0.06 0.07 -0.04 1.64 1.73 2dcoA9 LEU 21 HG -0.02 0.01 -0.44 -0.04 1.64 1.15 2dcoA9 LEU 21 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.80 2dcoA9 LEU 21 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 2dcoA9 ALA 22 H 0.03 0.60 -0.42 -0.55 8.40 8.06 2dcoA9 ALA 22 HA 0.05 0.14 0.63 -0.75 4.34 4.40 2dcoA9 ALA 22 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 2dcoA9 PRO 23 HA 0.00 0.13 0.29 -0.51 4.44 4.36 2dcoA9 PRO 23 HB2 0.04 -0.02 -0.00 -0.04 2.28 2.26 2dcoA9 PRO 23 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2dcoA9 PRO 23 HG2 0.03 0.12 0.11 -0.04 2.03 2.24 2dcoA9 PRO 23 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2dcoA9 PRO 23 HD2 0.03 -0.03 0.10 -0.04 3.68 3.74 2dcoA9 PRO 23 HD3 0.01 0.24 0.22 -0.04 3.65 4.07 2dcoA9 ALA 24 H 0.07 0.02 -0.45 -0.55 8.40 7.50 2dcoA9 ALA 24 HA 0.12 0.23 0.72 -0.75 4.34 4.66 2dcoA9 ALA 24 HB3 0.08 0.01 -0.06 -0.04 1.41 1.39 2dcoA9 GLN 25 H 0.11 0.16 -0.40 -0.55 8.47 7.79 2dcoA9 GLN 25 HA 0.08 -0.01 0.39 -0.75 4.36 4.07 2dcoA9 GLN 25 HB2 0.09 0.13 -0.12 -0.04 2.15 2.22 2dcoA9 GLN 25 HB3 0.09 0.05 0.15 -0.04 2.02 2.26 2dcoA9 GLN 25 HG2 0.06 -0.23 -0.17 -0.04 2.40 2.02 2dcoA9 GLN 25 HG3 0.05 0.26 -0.02 -0.04 2.39 2.63 2dcoA9 GLN 25 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 2dcoA9 GLN 25 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 2dcoA9 TRP 26 H 0.22 0.28 -1.24 -0.55 7.97 6.67 2dcoA9 TRP 26 HA -0.01 0.17 0.58 -0.75 4.62 4.60 2dcoA9 TRP 26 HB2 0.00 0.10 -0.29 -0.04 3.23 3.00 2dcoA9 TRP 26 HB3 0.01 0.07 -0.16 -0.04 3.23 3.11 2dcoA9 TRP 26 HD1 0.01 0.00 0.02 -0.04 7.22 7.21 2dcoA9 TRP 26 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 2dcoA9 TRP 26 HE3 -0.01 0.07 -0.03 -0.04 7.59 7.59 2dcoA9 TRP 26 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.38 2dcoA9 TRP 26 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 2dcoA9 TRP 26 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.13 2dcoA9 SER 27 H 0.04 0.13 -0.02 -0.55 8.46 8.06 2dcoA9 SER 27 HA -0.05 0.24 0.86 -0.75 4.49 4.78 2dcoA9 SER 27 HB2 0.08 -0.08 0.24 -0.04 3.95 4.14 2dcoA9 SER 27 HB3 0.10 0.03 0.10 -0.04 3.93 4.12 2dcoA9 CYS 28 H 0.01 0.22 0.14 -0.55 8.50 8.33 2dcoA9 CYS 28 HA -0.16 0.10 0.22 -0.75 4.58 3.99 2dcoA9 CYS 28 HB2 0.07 -0.05 0.15 -0.04 2.97 3.10 2dcoA9 CYS 28 HB3 -0.06 0.04 0.12 -0.04 2.97 3.03 2dcoA9 ARG 29 H -0.17 0.08 -0.26 -0.55 8.46 7.56 2dcoA9 ARG 29 HA -0.27 0.10 0.23 -0.75 4.34 3.65 2dcoA9 ARG 29 HB2 -0.14 0.09 0.05 -0.04 1.90 1.86 2dcoA9 ARG 29 HB3 -0.11 -0.01 0.00 -0.04 1.80 1.64 2dcoA9 ARG 29 HG2 -0.12 -0.21 -0.26 -0.04 1.67 1.05 2dcoA9 ARG 29 HG3 -0.22 0.06 -0.32 -0.04 1.67 1.14 2dcoA9 ARG 29 HD2 0.00 0.16 0.01 -0.04 3.22 3.35 2dcoA9 ARG 29 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.08 2dcoA9 GLU 30 H -0.31 0.39 -0.46 -0.55 8.60 7.67 2dcoA9 GLU 30 HA -0.22 0.18 0.75 -0.75 4.29 4.25 2dcoA9 GLU 30 HB2 -0.32 0.04 -0.02 -0.04 2.09 1.75 2dcoA9 GLU 30 HB3 -0.36 0.08 -0.31 -0.04 1.99 1.36 2dcoA9 GLU 30 HG2 -0.37 -0.17 -0.38 -0.04 2.34 1.38 2dcoA9 GLU 30 HG3 -0.41 0.08 -0.13 -0.04 2.34 1.84 2dcoA9 THR 31 H -0.15 0.60 0.23 -0.55 8.28 8.41 2dcoA9 THR 31 HA 0.03 0.09 0.46 -0.75 4.39 4.21 2dcoA9 THR 31 HB 0.26 -0.06 0.02 -0.04 4.32 4.50 2dcoA9 THR 31 HG23 0.25 0.01 0.02 -0.04 1.22 1.46 2dcoA9 PHE 32 H -0.24 -0.02 -0.20 -0.55 8.34 7.32 2dcoA9 PHE 32 HA -0.12 0.19 0.44 -0.75 4.62 4.37 2dcoA9 PHE 32 HB2 -0.40 0.04 0.11 -0.04 3.15 2.86 2dcoA9 PHE 32 HB3 -0.30 0.06 -0.10 -0.04 3.06 2.69 2dcoA9 PHE 32 HD2 0.01 0.11 -0.18 -0.04 7.28 7.19 2dcoA9 PHE 32 HE2 0.04 -0.01 -0.13 -0.04 7.38 7.24 2dcoA9 PHE 32 HZ 0.05 -0.08 -0.12 -0.04 7.32 7.12 2dcoA9 GLN 33 H -0.29 -0.09 -0.33 -0.55 8.47 7.21 2dcoA9 GLN 33 HA -0.24 0.16 -0.08 -0.75 4.36 3.45 2dcoA9 GLN 33 HB2 -0.08 0.16 0.03 -0.04 2.15 2.22 2dcoA9 GLN 33 HB3 -0.10 -0.03 0.14 -0.04 2.02 1.98 2dcoA9 GLN 33 HG2 -0.12 0.03 0.01 -0.04 2.40 2.28 2dcoA9 GLN 33 HG3 -0.09 -0.00 -0.31 -0.04 2.39 1.94 2dcoA9 GLN 33 HE21 -0.04 0.06 -0.17 -0.04 6.97 6.79 2dcoA9 GLN 33 HE22 -0.03 -0.05 -0.05 -0.04 7.69 7.52 2dcoA9 ALA 34 H -0.85 0.27 -0.13 -0.55 8.40 7.15 2dcoA9 ALA 34 HA -0.49 -0.02 0.02 -0.75 4.34 3.10 2dcoA9 ALA 34 HB3 -0.14 0.03 -0.06 -0.04 1.41 1.20