============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 7 1.000 0.471 -1.946 1.271 -99.200 -91.000 HIS 16 0.900 -12.638 5.730 5.763 -99.200 -91.000 TYR 20 0.840 -1.615 1.752 -4.397 -99.200 -91.000 TRP 24 1.040 1.253 -4.517 -6.852 -99.200 -91.000 TRP6 24 1.020 0.141 -2.702 -7.957 -99.200 -91.000 HIS 29 0.900 7.990 -1.418 -9.461 -99.200 -91.000 TRP 39 1.040 10.648 3.192 1.727 -99.200 -91.000 TRP6 39 1.020 9.977 5.252 2.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k7bA9 SER 10 H 0.04 0.16 -0.08 -0.55 8.46 8.03 1k7bA9 SER 10 HA 0.03 -0.06 0.25 -0.75 4.49 3.96 1k7bA9 SER 10 HB2 0.04 -0.04 0.13 -0.04 3.95 4.04 1k7bA9 SER 10 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1k7bA9 CYS 11 H 0.01 0.24 0.08 -0.55 8.50 8.28 1k7bA9 CYS 11 HA -0.03 0.10 0.60 -0.75 4.58 4.49 1k7bA9 CYS 11 HB2 -0.03 -0.13 -0.36 -0.04 2.97 2.41 1k7bA9 CYS 11 HB3 -0.04 0.13 -0.05 -0.04 2.97 2.97 1k7bA9 PRO 12 HA -0.02 0.12 0.72 -0.51 4.44 4.74 1k7bA9 PRO 12 HB2 -0.04 0.08 -0.06 -0.04 2.28 2.22 1k7bA9 PRO 12 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 1k7bA9 PRO 12 HG2 -0.06 0.03 0.02 -0.04 2.03 1.98 1k7bA9 PRO 12 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 1k7bA9 PRO 12 HD2 -0.06 0.06 0.10 -0.04 3.68 3.74 1k7bA9 PRO 12 HD3 -0.06 0.10 0.12 -0.04 3.65 3.77 1k7bA9 PRO 13 HA 0.00 0.05 0.48 -0.51 4.44 4.47 1k7bA9 PRO 13 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1k7bA9 PRO 13 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1k7bA9 PRO 13 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1k7bA9 PRO 13 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 1k7bA9 PRO 13 HD2 -0.02 0.08 0.22 -0.04 3.68 3.91 1k7bA9 PRO 13 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 1k7bA9 GLY 14 H 0.01 0.14 0.17 -0.55 8.43 8.20 1k7bA9 GLY 14 HA2 0.03 0.02 0.32 -0.51 4.01 3.86 1k7bA9 GLY 14 HA3 0.00 0.08 0.51 -0.51 4.01 4.09 1k7bA9 GLN 15 H 0.03 0.40 -0.15 -0.55 8.47 8.19 1k7bA9 GLN 15 HA 0.03 0.10 0.78 -0.75 4.36 4.52 1k7bA9 GLN 15 HB2 -0.05 0.12 -0.14 -0.04 2.15 2.04 1k7bA9 GLN 15 HB3 -0.09 -0.05 -0.15 -0.04 2.02 1.69 1k7bA9 GLN 15 HG2 -0.17 -0.06 -0.42 -0.04 2.40 1.71 1k7bA9 GLN 15 HG3 -0.09 0.05 -0.28 -0.04 2.39 2.03 1k7bA9 GLN 15 HE21 -0.06 0.15 -0.29 -0.04 6.97 6.73 1k7bA9 GLN 15 HE22 -0.07 -0.03 -0.10 -0.04 7.69 7.44 1k7bA9 PHE 16 H 0.09 0.61 0.19 -0.55 8.34 8.68 1k7bA9 PHE 16 HA -0.00 0.16 0.72 -0.75 4.62 4.74 1k7bA9 PHE 16 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 1k7bA9 PHE 16 HB3 0.01 -0.04 -0.14 -0.04 3.06 2.85 1k7bA9 PHE 16 HD2 0.02 0.07 -0.25 -0.04 7.28 7.08 1k7bA9 PHE 16 HE2 0.04 0.09 -0.33 -0.04 7.38 7.14 1k7bA9 PHE 16 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 1k7bA9 ARG 17 H 0.08 0.19 0.11 -0.55 8.46 8.28 1k7bA9 ARG 17 HA -0.24 0.07 0.89 -0.75 4.34 4.31 1k7bA9 ARG 17 HB2 -0.05 0.01 -0.04 -0.04 1.90 1.78 1k7bA9 ARG 17 HB3 -0.08 0.01 -0.10 -0.04 1.80 1.59 1k7bA9 ARG 17 HG2 0.03 -0.12 0.03 -0.04 1.67 1.57 1k7bA9 ARG 17 HG3 0.03 0.07 -0.13 -0.04 1.67 1.59 1k7bA9 ARG 17 HD2 0.02 -0.10 -0.15 -0.04 3.22 2.95 1k7bA9 ARG 17 HD3 -0.00 0.21 -0.15 -0.04 3.22 3.23 1k7bA9 CYS 18 H -0.02 0.15 0.09 -0.55 8.50 8.17 1k7bA9 CYS 18 HA 0.13 0.12 0.36 -0.75 4.58 4.44 1k7bA9 CYS 18 HB2 0.12 0.07 0.21 -0.04 2.97 3.32 1k7bA9 CYS 18 HB3 -0.03 0.14 0.19 -0.04 2.97 3.23 1k7bA9 SER 19 H 0.02 0.14 0.12 -0.55 8.46 8.20 1k7bA9 SER 19 HA -0.02 0.20 0.54 -0.75 4.49 4.45 1k7bA9 SER 19 HB2 -0.01 0.04 0.16 -0.04 3.95 4.09 1k7bA9 SER 19 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 1k7bA9 GLU 20 H 0.01 0.20 -0.36 -0.55 8.60 7.91 1k7bA9 GLU 20 HA -0.00 0.15 0.68 -0.75 4.29 4.37 1k7bA9 GLU 20 HB2 0.00 -0.03 -0.12 -0.04 2.09 1.90 1k7bA9 GLU 20 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.89 1k7bA9 GLU 20 HG2 -0.03 0.29 -0.09 -0.04 2.34 2.47 1k7bA9 GLU 20 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 1k7bA9 PRO 21 HA 0.01 0.09 0.36 -0.51 4.44 4.39 1k7bA9 PRO 21 HB2 -0.01 0.07 0.05 -0.04 2.28 2.36 1k7bA9 PRO 21 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 1k7bA9 PRO 21 HG2 -0.02 0.08 0.00 -0.04 2.03 2.05 1k7bA9 PRO 21 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 1k7bA9 PRO 21 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1k7bA9 PRO 21 HD3 0.00 0.12 0.07 -0.04 3.65 3.80 1k7bA9 PRO 22 HA -0.03 0.09 0.35 -0.51 4.44 4.35 1k7bA9 PRO 22 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 1k7bA9 PRO 22 HB3 0.02 -0.00 0.11 -0.04 2.02 2.10 1k7bA9 PRO 22 HG2 0.02 0.04 0.07 -0.04 2.03 2.11 1k7bA9 PRO 22 HG3 0.02 0.07 0.07 -0.04 2.03 2.16 1k7bA9 PRO 22 HD2 0.00 0.09 0.17 -0.04 3.68 3.91 1k7bA9 PRO 22 HD3 0.01 0.16 0.17 -0.04 3.65 3.96 1k7bA9 GLY 23 H -0.12 0.14 0.06 -0.55 8.43 7.97 1k7bA9 GLY 23 HA2 -0.22 -0.00 0.34 -0.51 4.01 3.61 1k7bA9 GLY 23 HA3 -0.11 0.13 0.57 -0.51 4.01 4.09 1k7bA9 ALA 24 H -0.18 0.30 -0.84 -0.55 8.40 7.14 1k7bA9 ALA 24 HA -0.19 0.07 0.66 -0.75 4.34 4.13 1k7bA9 ALA 24 HB3 -0.07 0.04 0.01 -0.04 1.41 1.36 1k7bA9 HIS 25 H -0.48 0.17 -0.15 -0.55 8.41 7.41 1k7bA9 HIS 25 HA -0.02 0.03 0.15 -0.75 4.63 4.03 1k7bA9 HIS 25 HB2 -0.03 -0.01 0.06 -0.04 3.26 3.25 1k7bA9 HIS 25 HB3 -0.03 0.07 0.02 -0.04 3.20 3.22 1k7bA9 HIS 25 HD2 -0.01 0.03 -0.00 -0.04 6.97 6.94 1k7bA9 HIS 25 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 1k7bA9 GLY 26 H 0.03 -0.04 -0.30 -0.55 8.43 7.58 1k7bA9 GLY 26 HA2 -0.02 -0.01 0.20 -0.51 4.01 3.66 1k7bA9 GLY 26 HA3 -0.03 0.09 0.18 -0.51 4.01 3.74 1k7bA9 GLU 27 H -0.10 0.18 0.11 -0.55 8.60 8.25 1k7bA9 GLU 27 HA -0.16 0.04 0.69 -0.75 4.29 4.11 1k7bA9 GLU 27 HB2 -0.11 0.01 -0.07 -0.04 2.09 1.88 1k7bA9 GLU 27 HB3 -0.17 -0.04 0.13 -0.04 1.99 1.87 1k7bA9 GLU 27 HG2 -0.16 -0.05 0.01 -0.04 2.34 2.10 1k7bA9 GLU 27 HG3 -0.33 0.19 -0.09 -0.04 2.34 2.08 1k7bA9 CYS 28 H -0.24 0.11 0.04 -0.55 8.50 7.87 1k7bA9 CYS 28 HA -0.34 0.03 0.41 -0.75 4.58 3.92 1k7bA9 CYS 28 HB2 -0.22 -0.03 -0.09 -0.04 2.97 2.59 1k7bA9 CYS 28 HB3 -0.21 0.06 -0.17 -0.04 2.97 2.61 1k7bA9 TYR 29 H -0.37 0.68 0.33 -0.55 8.29 8.38 1k7bA9 TYR 29 HA -0.42 0.13 0.68 -0.75 4.56 4.20 1k7bA9 TYR 29 HB2 -0.44 -0.00 0.01 -0.04 3.06 2.59 1k7bA9 TYR 29 HB3 -0.20 0.01 0.11 -0.04 2.98 2.86 1k7bA9 TYR 29 HD2 -0.16 -0.05 0.01 -0.04 7.15 6.91 1k7bA9 TYR 29 HE2 0.04 -0.08 0.03 -0.04 6.85 6.80 1k7bA9 PRO 30 HA -0.11 0.29 0.68 -0.51 4.44 4.79 1k7bA9 PRO 30 HB2 -0.39 -0.20 0.05 -0.04 2.28 1.70 1k7bA9 PRO 30 HB3 -0.20 0.13 0.17 -0.04 2.02 2.08 1k7bA9 PRO 30 HG2 -1.01 0.05 0.09 -0.04 2.03 1.11 1k7bA9 PRO 30 HG3 -0.46 0.09 0.09 -0.04 2.03 1.72 1k7bA9 PRO 30 HD2 -1.61 0.08 0.22 -0.04 3.68 2.33 1k7bA9 PRO 30 HD3 -0.81 0.17 0.22 -0.04 3.65 3.19 1k7bA9 GLN 31 H 0.08 0.79 0.24 -0.55 8.47 9.03 1k7bA9 GLN 31 HA 0.23 0.14 0.39 -0.75 4.36 4.37 1k7bA9 GLN 31 HB2 0.06 0.01 0.01 -0.04 2.15 2.19 1k7bA9 GLN 31 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1k7bA9 GLN 31 HG2 0.07 0.04 -0.16 -0.04 2.40 2.31 1k7bA9 GLN 31 HG3 0.23 -0.06 -0.46 -0.04 2.39 2.05 1k7bA9 GLN 31 HE21 0.12 0.12 -0.38 -0.04 6.97 6.78 1k7bA9 GLN 31 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 1k7bA9 ASP 32 H 0.06 0.02 -0.35 -0.55 8.40 7.59 1k7bA9 ASP 32 HA 0.13 0.19 0.62 -0.75 4.63 4.83 1k7bA9 ASP 32 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 1k7bA9 ASP 32 HB3 0.17 -0.01 -0.02 -0.04 2.70 2.79 1k7bA9 TRP 33 H 0.29 0.19 -0.51 -0.55 7.97 7.39 1k7bA9 TRP 33 HA 0.09 0.08 0.53 -0.75 4.62 4.57 1k7bA9 TRP 33 HB2 0.16 0.18 0.12 -0.04 3.23 3.65 1k7bA9 TRP 33 HB3 0.06 -0.12 0.11 -0.04 3.23 3.24 1k7bA9 TRP 33 HD1 0.07 -0.05 -0.44 -0.04 7.22 6.76 1k7bA9 TRP 33 HE1 0.05 0.02 -0.05 -0.04 10.20 10.17 1k7bA9 TRP 33 HE3 -0.10 -0.04 0.03 -0.04 7.59 7.44 1k7bA9 TRP 33 HZ2 0.05 0.00 0.01 -0.04 7.44 7.46 1k7bA9 TRP 33 HZ3 0.17 0.02 0.04 -0.04 7.13 7.32 1k7bA9 TRP 33 HH2 0.09 0.01 0.02 -0.04 7.19 7.27 1k7bA9 LEU 34 H 0.21 0.38 -1.26 -0.55 8.37 7.16 1k7bA9 LEU 34 HA 0.00 -0.01 0.43 -0.75 4.35 4.01 1k7bA9 LEU 34 HB2 -0.38 -0.05 -0.08 -0.04 1.64 1.09 1k7bA9 LEU 34 HB3 -0.10 0.21 0.11 -0.04 1.64 1.82 1k7bA9 LEU 34 HG -0.19 0.05 -0.17 -0.04 1.64 1.28 1k7bA9 LEU 34 HD13 -0.76 -0.02 0.05 -0.04 0.93 0.16 1k7bA9 LEU 34 HD23 -0.36 -0.02 -0.05 -0.04 0.89 0.41 1k7bA9 CYS 35 H 0.02 0.29 -0.11 -0.55 8.50 8.15 1k7bA9 CYS 35 HA 0.04 -0.16 0.33 -0.75 4.58 4.03 1k7bA9 CYS 35 HB2 0.02 -0.05 0.11 -0.04 2.97 3.01 1k7bA9 CYS 35 HB3 0.01 0.25 0.13 -0.04 2.97 3.32 1k7bA9 ASP 36 H 0.06 -0.04 -0.06 -0.55 8.40 7.81 1k7bA9 ASP 36 HA 0.08 0.29 0.67 -0.75 4.63 4.92 1k7bA9 ASP 36 HB2 0.14 0.07 0.10 -0.04 2.71 2.98 1k7bA9 ASP 36 HB3 0.07 0.02 0.06 -0.04 2.70 2.80 1k7bA9 GLY 37 H 0.04 -0.09 -0.16 -0.55 8.43 7.67 1k7bA9 GLY 37 HA2 0.04 0.01 0.25 -0.51 4.01 3.80 1k7bA9 GLY 37 HA3 0.04 0.21 0.67 -0.51 4.01 4.43 1k7bA9 HIS 38 H 0.05 -0.04 -0.22 -0.55 8.41 7.65 1k7bA9 HIS 38 HA -0.03 0.17 0.62 -0.75 4.63 4.63 1k7bA9 HIS 38 HB2 -0.07 0.11 -0.17 -0.04 3.26 3.09 1k7bA9 HIS 38 HB3 -0.11 -0.03 -0.13 -0.04 3.20 2.90 1k7bA9 HIS 38 HD2 -0.32 -0.11 -0.22 -0.04 6.97 6.27 1k7bA9 HIS 38 HE1 -0.12 -0.05 0.00 -0.04 7.75 7.54 1k7bA9 PRO 39 HA -0.18 -0.07 0.53 -0.51 4.44 4.21 1k7bA9 PRO 39 HB2 -0.17 -0.04 -0.07 -0.04 2.28 1.97 1k7bA9 PRO 39 HB3 -0.07 0.03 0.23 -0.04 2.02 2.17 1k7bA9 PRO 39 HG2 -0.13 0.09 0.04 -0.04 2.03 1.98 1k7bA9 PRO 39 HG3 -0.04 0.09 0.07 -0.04 2.03 2.11 1k7bA9 PRO 39 HD2 -0.46 0.16 0.18 -0.04 3.68 3.52 1k7bA9 PRO 39 HD3 -0.13 0.19 0.16 -0.04 3.65 3.83 1k7bA9 ASP 40 H -0.18 -0.16 0.25 -0.55 8.40 7.76 1k7bA9 ASP 40 HA -0.22 0.22 0.63 -0.75 4.63 4.51 1k7bA9 ASP 40 HB2 -0.24 0.07 -0.27 -0.04 2.71 2.22 1k7bA9 ASP 40 HB3 -0.11 0.04 0.04 -0.04 2.70 2.63 1k7bA9 CYS 41 H -0.18 -0.15 0.22 -0.55 8.50 7.84 1k7bA9 CYS 41 HA -0.27 0.35 0.18 -0.75 4.58 4.09 1k7bA9 CYS 41 HB2 -0.23 -0.38 0.15 -0.04 2.97 2.47 1k7bA9 CYS 41 HB3 -0.24 0.03 0.15 -0.04 2.97 2.88 1k7bA9 ASP 42 H -0.15 0.38 -0.78 -0.55 8.40 7.30 1k7bA9 ASP 42 HA -0.05 0.07 0.19 -0.75 4.63 4.09 1k7bA9 ASP 42 HB2 0.00 0.05 0.08 -0.04 2.71 2.80 1k7bA9 ASP 42 HB3 -0.01 0.11 0.25 -0.04 2.70 3.01 1k7bA9 ASP 43 H -0.13 -0.12 -1.10 -0.55 8.40 6.50 1k7bA9 ASP 43 HA 0.02 0.26 0.60 -0.75 4.63 4.76 1k7bA9 ASP 43 HB2 -0.09 0.11 -0.08 -0.04 2.71 2.62 1k7bA9 ASP 43 HB3 -0.35 -0.11 -0.01 -0.04 2.70 2.19 1k7bA9 GLY 44 H -0.15 -0.07 -0.05 -0.55 8.43 7.61 1k7bA9 GLY 44 HA2 -0.16 -0.30 0.42 -0.51 4.01 3.45 1k7bA9 GLY 44 HA3 0.01 0.31 0.57 -0.51 4.01 4.39 1k7bA9 ARG 45 H -0.55 0.00 -0.14 -0.55 8.46 7.21 1k7bA9 ARG 45 HA -2.24 0.10 0.43 -0.75 4.34 1.88 1k7bA9 ARG 45 HB2 -0.99 0.10 0.13 -0.04 1.90 1.10 1k7bA9 ARG 45 HB3 -2.11 0.06 -0.01 -0.04 1.80 -0.29 1k7bA9 ARG 45 HG2 -0.43 -0.14 -0.04 -0.04 1.67 1.02 1k7bA9 ARG 45 HG3 -0.28 0.06 -0.16 -0.04 1.67 1.25 1k7bA9 ARG 45 HD2 -0.14 0.18 -0.18 -0.04 3.22 3.04 1k7bA9 ARG 45 HD3 -0.22 0.04 -0.01 -0.04 3.22 2.99 1k7bA9 ASP 46 H -0.26 -0.22 -0.64 -0.55 8.40 6.73 1k7bA9 ASP 46 HA -0.04 0.30 0.72 -0.75 4.63 4.84 1k7bA9 ASP 46 HB2 0.15 0.21 0.02 -0.04 2.71 3.04 1k7bA9 ASP 46 HB3 0.24 0.07 0.09 -0.04 2.70 3.06 1k7bA9 GLU 47 H -0.11 0.21 -0.08 -0.55 8.60 8.08 1k7bA9 GLU 47 HA 0.04 0.00 0.57 -0.75 4.29 4.15 1k7bA9 GLU 47 HB2 0.19 0.25 0.16 -0.04 2.09 2.65 1k7bA9 GLU 47 HB3 0.13 0.05 -0.03 -0.04 1.99 2.09 1k7bA9 GLU 47 HG2 -0.03 -0.13 -0.18 -0.04 2.34 1.96 1k7bA9 GLU 47 HG3 -0.01 0.07 -0.13 -0.04 2.34 2.23 1k7bA9 TRP 48 H 0.07 0.05 -0.21 -0.55 7.97 7.33 1k7bA9 TRP 48 HA -0.01 -0.02 0.19 -0.75 4.62 4.02 1k7bA9 TRP 48 HB2 0.00 0.11 0.13 -0.04 3.23 3.43 1k7bA9 TRP 48 HB3 -0.00 0.06 -0.01 -0.04 3.23 3.23 1k7bA9 TRP 48 HD1 -0.02 -0.10 -0.02 -0.04 7.22 7.04 1k7bA9 TRP 48 HE1 -0.02 0.01 -0.11 -0.04 10.20 10.04 1k7bA9 TRP 48 HE3 0.01 0.03 -0.00 -0.04 7.59 7.59 1k7bA9 TRP 48 HZ2 -0.01 0.15 0.02 -0.04 7.44 7.57 1k7bA9 TRP 48 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.12 1k7bA9 TRP 48 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 1k7bA9 GLY 49 H 0.15 0.14 0.21 -0.55 8.43 8.39 1k7bA9 GLY 49 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 1k7bA9 GLY 49 HA3 0.08 0.10 0.45 -0.51 4.01 4.13 1k7bA9 CYS 50 H 0.07 0.43 -0.40 -0.55 8.50 8.06 1k7bA9 CYS 50 HA 0.01 0.03 0.12 -0.75 4.58 3.99 1k7bA9 CYS 50 HB2 0.04 -0.01 0.03 -0.04 2.97 2.99 1k7bA9 CYS 50 HB3 0.02 0.06 -0.24 -0.04 2.97 2.78 1k7bA9 GLY 51 H 0.01 0.07 -0.71 -0.55 8.43 7.25 1k7bA9 GLY 51 HA2 -0.04 0.04 0.11 -0.51 4.01 3.61 1k7bA9 GLY 51 HA3 -0.01 0.11 0.24 -0.51 4.01 3.85