============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 8 1.040 -13.189 0.829 -18.903 -99.200 -91.000 TRP6 8 1.020 -15.507 0.453 -18.889 -99.200 -91.000 PHE 26 1.000 5.688 6.620 4.100 -99.200 -91.000 PHE 27 1.000 3.493 9.033 12.079 -99.200 -91.000 TRP 51 1.040 10.574 6.756 -2.381 -99.200 -91.000 TRP6 51 1.020 9.438 7.372 -0.420 -99.200 -91.000 TYR 53 0.840 0.552 5.261 -6.390 -99.200 -91.000 TRP 64 1.040 4.108 7.609 -5.507 -99.200 -91.000 TRP6 64 1.020 5.279 6.065 -6.833 -99.200 -91.000 PHE 65 1.000 4.160 0.370 -0.720 -99.200 -91.000 PHE 69 1.000 9.880 3.812 6.494 -99.200 -91.000 PHE 72 1.000 7.546 -6.256 -2.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6bA3 GLY 1 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 1x6bA3 GLY 1 HA3 0.01 -0.06 0.14 -0.51 4.01 3.58 1x6bA3 SER 2 H 0.01 0.18 0.06 -0.55 8.46 8.16 1x6bA3 SER 2 HA 0.01 0.09 0.56 -0.75 4.49 4.40 1x6bA3 SER 2 HB2 0.02 -0.01 -0.30 -0.04 3.95 3.62 1x6bA3 SER 2 HB3 0.02 -0.03 -0.03 -0.04 3.93 3.85 1x6bA3 SER 3 H 0.01 0.35 0.20 -0.55 8.46 8.48 1x6bA3 SER 3 HA 0.01 0.10 0.44 -0.75 4.49 4.29 1x6bA3 SER 3 HB2 0.01 -0.05 -0.25 -0.04 3.95 3.62 1x6bA3 SER 3 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 1x6bA3 GLY 4 H 0.01 0.13 -0.01 -0.55 8.43 8.01 1x6bA3 GLY 4 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1x6bA3 GLY 4 HA3 0.02 0.16 0.65 -0.51 4.01 4.33 1x6bA3 SER 5 H 0.01 0.17 -0.02 -0.55 8.46 8.06 1x6bA3 SER 5 HA -0.00 0.07 0.48 -0.75 4.49 4.29 1x6bA3 SER 5 HB2 -0.02 0.02 0.08 -0.04 3.95 3.98 1x6bA3 SER 5 HB3 -0.00 0.19 -0.05 -0.04 3.93 4.02 1x6bA3 SER 6 H 0.01 0.24 0.01 -0.55 8.46 8.17 1x6bA3 SER 6 HA -0.01 0.09 0.44 -0.75 4.49 4.26 1x6bA3 SER 6 HB2 0.01 -0.09 -0.37 -0.04 3.95 3.46 1x6bA3 SER 6 HB3 0.02 0.01 -0.06 -0.04 3.93 3.87 1x6bA3 GLY 7 H 0.02 0.23 0.08 -0.55 8.43 8.22 1x6bA3 GLY 7 HA2 0.14 0.05 0.33 -0.51 4.01 4.02 1x6bA3 GLY 7 HA3 0.11 0.17 0.91 -0.51 4.01 4.69 1x6bA3 TRP 8 H 0.19 0.22 -0.10 -0.55 7.97 7.74 1x6bA3 TRP 8 HA 0.01 0.14 0.63 -0.75 4.62 4.64 1x6bA3 TRP 8 HB2 0.00 -0.04 -0.26 -0.04 3.23 2.89 1x6bA3 TRP 8 HB3 0.01 -0.02 0.09 -0.04 3.23 3.26 1x6bA3 TRP 8 HD1 0.01 0.04 -0.21 -0.04 7.22 7.01 1x6bA3 TRP 8 HE1 0.00 -0.03 0.01 -0.04 10.20 10.14 1x6bA3 TRP 8 HE3 0.00 0.03 -0.05 -0.04 7.59 7.53 1x6bA3 TRP 8 HZ2 0.00 -0.02 0.01 -0.04 7.44 7.40 1x6bA3 TRP 8 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 1x6bA3 TRP 8 HH2 0.00 -0.02 0.01 -0.04 7.19 7.15 1x6bA3 GLN 9 H -0.08 0.14 -0.03 -0.55 8.47 7.95 1x6bA3 GLN 9 HA 0.07 0.09 0.65 -0.75 4.36 4.42 1x6bA3 GLN 9 HB2 -0.04 0.01 0.07 -0.04 2.15 2.15 1x6bA3 GLN 9 HB3 0.01 0.05 -0.02 -0.04 2.02 2.01 1x6bA3 GLN 9 HG2 0.02 -0.12 -0.17 -0.04 2.40 2.08 1x6bA3 GLN 9 HG3 0.00 0.04 -0.03 -0.04 2.39 2.35 1x6bA3 GLN 9 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 1x6bA3 GLN 9 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 1x6bA3 GLY 10 H 0.07 0.09 0.10 -0.55 8.43 8.15 1x6bA3 GLY 10 HA2 0.06 -0.00 0.38 -0.51 4.01 3.94 1x6bA3 GLY 10 HA3 0.05 0.05 0.35 -0.51 4.01 3.94 1x6bA3 LEU 11 H 0.09 0.21 0.06 -0.55 8.37 8.18 1x6bA3 LEU 11 HA 0.19 0.18 0.90 -0.75 4.35 4.87 1x6bA3 LEU 11 HB2 0.13 -0.02 -0.10 -0.04 1.64 1.61 1x6bA3 LEU 11 HB3 0.07 0.03 -0.00 -0.04 1.64 1.70 1x6bA3 LEU 11 HG 0.23 0.06 -0.02 -0.04 1.64 1.86 1x6bA3 LEU 11 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1x6bA3 LEU 11 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1x6bA3 SER 12 H 0.10 0.15 0.08 -0.55 8.46 8.24 1x6bA3 SER 12 HA 0.06 0.02 0.36 -0.75 4.49 4.17 1x6bA3 SER 12 HB2 0.04 -0.04 -0.21 -0.04 3.95 3.69 1x6bA3 SER 12 HB3 0.03 0.05 0.19 -0.04 3.93 4.17 1x6bA3 SER 13 H 0.05 0.13 -0.13 -0.55 8.46 7.96 1x6bA3 SER 13 HA 0.03 0.07 0.38 -0.75 4.49 4.21 1x6bA3 SER 13 HB2 0.04 -0.00 -0.48 -0.04 3.95 3.47 1x6bA3 SER 13 HB3 0.04 -0.04 -0.08 -0.04 3.93 3.80 1x6bA3 LYS 14 H 0.04 0.01 -0.06 -0.55 8.42 7.85 1x6bA3 LYS 14 HA 0.02 0.11 0.35 -0.75 4.32 4.05 1x6bA3 LYS 14 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1x6bA3 LYS 14 HB3 0.02 0.00 -0.00 -0.04 1.79 1.77 1x6bA3 LYS 14 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1x6bA3 LYS 14 HG3 0.00 -0.05 0.10 -0.04 1.46 1.47 1x6bA3 LYS 14 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1x6bA3 LYS 14 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1x6bA3 LYS 14 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1x6bA3 LYS 14 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1x6bA3 GLY 15 H 0.01 0.06 0.06 -0.55 8.43 8.01 1x6bA3 GLY 15 HA2 0.01 -0.08 0.34 -0.51 4.01 3.77 1x6bA3 GLY 15 HA3 0.02 0.20 0.78 -0.51 4.01 4.50 1x6bA3 ASP 16 H 0.01 0.06 0.12 -0.55 8.40 8.04 1x6bA3 ASP 16 HA 0.01 -0.01 0.39 -0.75 4.63 4.27 1x6bA3 ASP 16 HB2 0.02 0.15 0.14 -0.04 2.71 2.98 1x6bA3 ASP 16 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 1x6bA3 LEU 17 H 0.01 0.02 0.01 -0.55 8.37 7.86 1x6bA3 LEU 17 HA 0.04 0.27 0.92 -0.75 4.35 4.82 1x6bA3 LEU 17 HB2 0.01 -0.16 0.01 -0.04 1.64 1.46 1x6bA3 LEU 17 HB3 0.02 0.25 0.10 -0.04 1.64 1.97 1x6bA3 LEU 17 HG 0.02 -0.10 -0.29 -0.04 1.64 1.23 1x6bA3 LEU 17 HD13 0.01 -0.01 0.07 -0.04 0.93 0.96 1x6bA3 LEU 17 HD23 0.03 0.04 -0.01 -0.04 0.89 0.92 1x6bA3 PRO 18 HA 0.08 0.17 0.59 -0.51 4.44 4.77 1x6bA3 PRO 18 HB2 0.25 -0.04 -0.04 -0.04 2.28 2.41 1x6bA3 PRO 18 HB3 0.24 0.05 0.10 -0.04 2.02 2.37 1x6bA3 PRO 18 HG2 0.16 -0.04 -0.02 -0.04 2.03 2.09 1x6bA3 PRO 18 HG3 0.16 0.05 0.03 -0.04 2.03 2.23 1x6bA3 PRO 18 HD2 0.06 0.18 0.14 -0.04 3.68 4.02 1x6bA3 PRO 18 HD3 0.07 0.22 0.21 -0.04 3.65 4.10 1x6bA3 GLN 19 H 0.04 0.25 0.25 -0.55 8.47 8.47 1x6bA3 GLN 19 HA -0.08 0.23 1.06 -0.75 4.36 4.82 1x6bA3 GLN 19 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.12 1x6bA3 GLN 19 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.89 1x6bA3 GLN 19 HG2 -0.03 0.09 -0.16 -0.04 2.40 2.25 1x6bA3 GLN 19 HG3 -0.01 0.10 -0.32 -0.04 2.39 2.13 1x6bA3 GLN 19 HE21 -0.07 -0.02 -0.19 -0.04 6.97 6.66 1x6bA3 GLN 19 HE22 -0.05 -0.00 -0.09 -0.04 7.69 7.51 1x6bA3 VAL 20 H -0.22 0.52 0.30 -0.55 8.24 8.28 1x6bA3 VAL 20 HA -0.19 0.16 0.92 -0.75 4.13 4.28 1x6bA3 VAL 20 HB -0.29 -0.09 -0.25 -0.04 2.12 1.46 1x6bA3 VAL 20 HG13 -0.80 0.04 -0.43 -0.04 0.97 -0.27 1x6bA3 VAL 20 HG23 -0.51 0.02 -0.15 -0.04 0.95 0.27 1x6bA3 GLU 21 H -0.12 0.42 0.22 -0.55 8.60 8.58 1x6bA3 GLU 21 HA -0.14 0.28 0.95 -0.75 4.29 4.63 1x6bA3 GLU 21 HB2 -0.07 -0.02 -0.04 -0.04 2.09 1.91 1x6bA3 GLU 21 HB3 -0.06 0.02 0.11 -0.04 1.99 2.02 1x6bA3 GLU 21 HG2 -0.06 0.09 -0.34 -0.04 2.34 1.99 1x6bA3 GLU 21 HG3 -0.07 -0.04 -0.40 -0.04 2.34 1.79 1x6bA3 ILE 22 H -0.14 0.97 0.39 -0.55 8.25 8.92 1x6bA3 ILE 22 HA -0.07 0.25 0.67 -0.75 4.18 4.28 1x6bA3 ILE 22 HB -0.06 -0.09 0.27 -0.04 1.89 1.97 1x6bA3 ILE 22 HG12 -0.19 0.17 0.10 -0.04 1.49 1.53 1x6bA3 ILE 22 HG13 -0.10 -0.09 0.02 -0.04 1.21 1.01 1x6bA3 ILE 22 HG23 0.05 -0.05 -0.08 -0.04 0.93 0.80 1x6bA3 ILE 22 HD13 -0.32 0.07 -0.10 -0.04 0.88 0.49 1x6bA3 THR 23 H -0.01 0.32 0.10 -0.55 8.28 8.14 1x6bA3 THR 23 HA -0.02 0.08 0.68 -0.75 4.39 4.38 1x6bA3 THR 23 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1x6bA3 THR 23 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 1x6bA3 LYS 24 H 0.06 0.29 -0.02 -0.55 8.42 8.19 1x6bA3 LYS 24 HA 0.04 0.05 0.54 -0.75 4.32 4.20 1x6bA3 LYS 24 HB2 0.10 0.02 0.02 -0.04 1.87 1.97 1x6bA3 LYS 24 HB3 0.02 0.10 -0.15 -0.04 1.79 1.72 1x6bA3 LYS 24 HG2 0.06 -0.10 -0.01 -0.04 1.46 1.38 1x6bA3 LYS 24 HG3 0.24 0.08 -0.18 -0.04 1.46 1.56 1x6bA3 LYS 24 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.54 1x6bA3 LYS 24 HD3 -0.12 0.00 -0.10 -0.04 1.68 1.42 1x6bA3 LYS 24 HE2 -0.57 0.12 -0.03 -0.04 2.99 2.47 1x6bA3 LYS 24 HE3 -0.92 -0.04 -0.08 -0.04 2.99 1.91 1x6bA3 ALA 25 H 0.04 0.09 -0.00 -0.55 8.40 7.98 1x6bA3 ALA 25 HA -0.04 -0.00 -0.14 -0.75 4.34 3.40 1x6bA3 ALA 25 HB3 -0.21 0.02 0.17 -0.04 1.41 1.35 1x6bA3 PHE 26 H 0.05 0.06 0.12 -0.55 8.34 8.01 1x6bA3 PHE 26 HA 0.01 0.20 0.91 -0.75 4.62 4.99 1x6bA3 PHE 26 HB2 -0.06 0.09 0.05 -0.04 3.15 3.19 1x6bA3 PHE 26 HB3 -0.04 -0.04 0.25 -0.04 3.06 3.20 1x6bA3 PHE 26 HD2 -0.28 0.09 0.05 -0.04 7.28 7.10 1x6bA3 PHE 26 HE2 0.14 0.04 0.11 -0.04 7.38 7.62 1x6bA3 PHE 26 HZ 0.47 -0.11 0.03 -0.04 7.32 7.66 1x6bA3 PHE 27 H 0.13 0.25 -0.04 -0.55 8.34 8.12 1x6bA3 PHE 27 HA -0.19 -0.04 0.43 -0.75 4.62 4.07 1x6bA3 PHE 27 HB2 -0.07 -0.01 0.15 -0.04 3.15 3.17 1x6bA3 PHE 27 HB3 -0.09 0.10 0.02 -0.04 3.06 3.05 1x6bA3 PHE 27 HD2 -0.00 0.04 0.01 -0.04 7.28 7.28 1x6bA3 PHE 27 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 1x6bA3 PHE 27 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 1x6bA3 ALA 28 H -0.38 0.08 0.12 -0.55 8.40 7.67 1x6bA3 ALA 28 HA -0.73 -0.07 0.24 -0.75 4.34 3.02 1x6bA3 ALA 28 HB3 -0.11 0.00 -0.27 -0.04 1.41 0.99 1x6bA3 LYS 29 H -0.04 -0.12 0.21 -0.55 8.42 7.92 1x6bA3 LYS 29 HA -0.01 0.26 0.93 -0.75 4.32 4.74 1x6bA3 LYS 29 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1x6bA3 LYS 29 HB3 0.05 0.10 0.04 -0.04 1.79 1.94 1x6bA3 LYS 29 HG2 0.19 0.01 0.02 -0.04 1.46 1.64 1x6bA3 LYS 29 HG3 0.07 -0.23 0.11 -0.04 1.46 1.38 1x6bA3 LYS 29 HD2 -0.01 -0.06 -0.26 -0.04 1.69 1.33 1x6bA3 LYS 29 HD3 0.03 0.04 -0.09 -0.04 1.68 1.62 1x6bA3 LYS 29 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1x6bA3 LYS 29 HE3 0.13 0.02 -0.02 -0.04 2.99 3.08 1x6bA3 GLN 30 H 0.01 -0.15 0.15 -0.55 8.47 7.93 1x6bA3 GLN 30 HA -0.04 0.30 0.76 -0.75 4.36 4.63 1x6bA3 GLN 30 HB2 -0.13 -0.04 0.15 -0.04 2.15 2.09 1x6bA3 GLN 30 HB3 -0.12 -0.21 0.23 -0.04 2.02 1.88 1x6bA3 GLN 30 HG2 -0.08 0.12 -0.03 -0.04 2.40 2.36 1x6bA3 GLN 30 HG3 -0.19 0.02 0.01 -0.04 2.39 2.20 1x6bA3 GLN 30 HE21 -0.16 0.02 -0.00 -0.04 6.97 6.78 1x6bA3 GLN 30 HE22 -0.17 0.04 0.01 -0.04 7.69 7.53 1x6bA3 ALA 31 H -0.04 0.14 0.18 -0.55 8.40 8.14 1x6bA3 ALA 31 HA 0.02 0.26 0.69 -0.75 4.34 4.56 1x6bA3 ALA 31 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1x6bA3 ASP 32 H -0.01 -0.14 -0.03 -0.55 8.40 7.68 1x6bA3 ASP 32 HA 0.20 0.30 0.83 -0.75 4.63 5.21 1x6bA3 ASP 32 HB2 -0.12 -0.08 0.09 -0.04 2.71 2.56 1x6bA3 ASP 32 HB3 0.10 -0.03 -0.07 -0.04 2.70 2.65 1x6bA3 GLU 33 H 0.09 -0.16 -0.23 -0.55 8.60 7.76 1x6bA3 GLU 33 HA 0.46 0.19 0.65 -0.75 4.29 4.84 1x6bA3 GLU 33 HB2 0.09 -0.06 0.06 -0.04 2.09 2.15 1x6bA3 GLU 33 HB3 0.34 0.10 0.18 -0.04 1.99 2.57 1x6bA3 GLU 33 HG2 0.55 0.17 -0.00 -0.04 2.34 3.02 1x6bA3 GLU 33 HG3 -0.03 -0.12 0.02 -0.04 2.34 2.17 1x6bA3 VAL 34 H 0.46 0.39 0.21 -0.55 8.24 8.75 1x6bA3 VAL 34 HA 0.06 0.13 0.67 -0.75 4.13 4.23 1x6bA3 VAL 34 HB 0.11 0.14 -0.28 -0.04 2.12 2.05 1x6bA3 VAL 34 HG13 0.21 -0.03 -0.24 -0.04 0.97 0.87 1x6bA3 VAL 34 HG23 0.03 -0.03 -0.13 -0.04 0.95 0.77 1x6bA3 THR 35 H -0.03 0.15 0.14 -0.55 8.28 7.99 1x6bA3 THR 35 HA -0.22 0.27 0.69 -0.75 4.39 4.37 1x6bA3 THR 35 HB -0.06 0.00 0.12 -0.04 4.32 4.33 1x6bA3 THR 35 HG23 -0.21 0.02 -0.06 -0.04 1.22 0.92 1x6bA3 LEU 36 H -0.12 0.18 0.22 -0.55 8.37 8.10 1x6bA3 LEU 36 HA -0.04 0.18 0.85 -0.75 4.35 4.58 1x6bA3 LEU 36 HB2 0.09 -0.03 0.09 -0.04 1.64 1.75 1x6bA3 LEU 36 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 1x6bA3 LEU 36 HG 0.25 0.25 -0.29 -0.04 1.64 1.81 1x6bA3 LEU 36 HD13 0.17 -0.00 -0.03 -0.04 0.93 1.03 1x6bA3 LEU 36 HD23 0.02 0.03 -0.24 -0.04 0.89 0.65 1x6bA3 GLN 37 H -0.05 0.18 0.10 -0.55 8.47 8.14 1x6bA3 GLN 37 HA -0.09 0.16 0.94 -0.75 4.36 4.61 1x6bA3 GLN 37 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.01 1x6bA3 GLN 37 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 1x6bA3 GLN 37 HG2 -0.10 -0.05 -0.40 -0.04 2.40 1.81 1x6bA3 GLN 37 HG3 -0.05 0.05 -0.08 -0.04 2.39 2.26 1x6bA3 GLN 37 HE21 -0.24 0.02 -0.13 -0.04 6.97 6.58 1x6bA3 GLN 37 HE22 -0.20 -0.01 0.01 -0.04 7.69 7.45 1x6bA3 GLN 38 H -0.02 0.14 0.05 -0.55 8.47 8.09 1x6bA3 GLN 38 HA -0.00 0.04 0.07 -0.75 4.36 3.71 1x6bA3 GLN 38 HB2 0.01 -0.09 0.07 -0.04 2.15 2.09 1x6bA3 GLN 38 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 1x6bA3 GLN 38 HG2 -0.01 0.02 -0.32 -0.04 2.40 2.06 1x6bA3 GLN 38 HG3 -0.00 0.36 -0.02 -0.04 2.39 2.68 1x6bA3 GLN 38 HE21 0.01 0.18 0.11 -0.04 6.97 7.23 1x6bA3 GLN 38 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 1x6bA3 ALA 39 H -0.02 0.77 0.23 -0.55 8.40 8.84 1x6bA3 ALA 39 HA -0.04 0.05 0.29 -0.75 4.34 3.89 1x6bA3 ALA 39 HB3 -0.02 -0.01 -0.06 -0.04 1.41 1.27 1x6bA3 ASP 40 H -0.06 0.27 0.12 -0.55 8.40 8.18 1x6bA3 ASP 40 HA -0.06 0.22 0.94 -0.75 4.63 4.97 1x6bA3 ASP 40 HB2 -0.07 0.10 0.15 -0.04 2.71 2.85 1x6bA3 ASP 40 HB3 -0.08 0.02 -0.03 -0.04 2.70 2.57 1x6bA3 VAL 41 H -0.08 0.17 0.16 -0.55 8.24 7.95 1x6bA3 VAL 41 HA -0.13 0.22 0.79 -0.75 4.13 4.25 1x6bA3 VAL 41 HB -0.07 -0.03 0.09 -0.04 2.12 2.07 1x6bA3 VAL 41 HG13 -0.08 0.00 -0.12 -0.04 0.97 0.73 1x6bA3 VAL 41 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1x6bA3 VAL 42 H -0.21 0.46 0.30 -0.55 8.24 8.25 1x6bA3 VAL 42 HA -0.15 0.12 0.88 -0.75 4.13 4.22 1x6bA3 VAL 42 HB -0.59 0.05 -0.02 -0.04 2.12 1.52 1x6bA3 VAL 42 HG13 -0.21 -0.01 -0.53 -0.04 0.97 0.18 1x6bA3 VAL 42 HG23 -0.22 -0.03 -0.40 -0.04 0.95 0.27 1x6bA3 LEU 43 H -0.11 0.82 0.29 -0.55 8.37 8.82 1x6bA3 LEU 43 HA -0.06 0.16 0.83 -0.75 4.35 4.52 1x6bA3 LEU 43 HB2 -0.06 -0.04 0.09 -0.04 1.64 1.59 1x6bA3 LEU 43 HB3 -0.07 -0.03 0.20 -0.04 1.64 1.69 1x6bA3 LEU 43 HG -0.03 0.24 -0.12 -0.04 1.64 1.69 1x6bA3 LEU 43 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 1x6bA3 LEU 43 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1x6bA3 VAL 44 H -0.01 0.49 0.31 -0.55 8.24 8.49 1x6bA3 VAL 44 HA 0.08 0.06 0.52 -0.75 4.13 4.04 1x6bA3 VAL 44 HB 0.06 0.10 0.06 -0.04 2.12 2.29 1x6bA3 VAL 44 HG13 0.05 -0.04 -0.20 -0.04 0.97 0.75 1x6bA3 VAL 44 HG23 0.17 -0.04 -0.22 -0.04 0.95 0.81 1x6bA3 LEU 45 H -0.10 0.72 0.30 -0.55 8.37 8.75 1x6bA3 LEU 45 HA -0.00 0.20 0.92 -0.75 4.35 4.71 1x6bA3 LEU 45 HB2 -0.17 -0.05 -0.13 -0.04 1.64 1.25 1x6bA3 LEU 45 HB3 0.07 -0.02 -0.07 -0.04 1.64 1.58 1x6bA3 LEU 45 HG -0.12 0.14 -0.36 -0.04 1.64 1.25 1x6bA3 LEU 45 HD13 -0.23 -0.01 -0.24 -0.04 0.93 0.41 1x6bA3 LEU 45 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.77 1x6bA3 GLN 46 H -0.01 0.25 0.13 -0.55 8.47 8.29 1x6bA3 GLN 46 HA 0.05 0.21 0.83 -0.75 4.36 4.69 1x6bA3 GLN 46 HB2 -0.13 -0.05 -0.05 -0.04 2.15 1.88 1x6bA3 GLN 46 HB3 -0.00 -0.01 -0.09 -0.04 2.02 1.88 1x6bA3 GLN 46 HG2 0.06 -0.01 -0.03 -0.04 2.40 2.38 1x6bA3 GLN 46 HG3 0.04 0.18 0.11 -0.04 2.39 2.68 1x6bA3 GLN 46 HE21 0.07 0.23 -0.47 -0.04 6.97 6.76 1x6bA3 GLN 46 HE22 0.06 -0.02 -0.14 -0.04 7.69 7.56 1x6bA3 GLN 47 H 0.09 0.25 0.10 -0.55 8.47 8.36 1x6bA3 GLN 47 HA 0.12 0.08 1.02 -0.75 4.36 4.83 1x6bA3 GLN 47 HB2 0.10 0.04 0.13 -0.04 2.15 2.39 1x6bA3 GLN 47 HB3 0.12 -0.00 -0.02 -0.04 2.02 2.08 1x6bA3 GLN 47 HG2 0.13 -0.01 -0.02 -0.04 2.40 2.45 1x6bA3 GLN 47 HG3 0.15 0.04 -0.11 -0.04 2.39 2.42 1x6bA3 GLN 47 HE21 0.25 0.05 -0.05 -0.04 6.97 7.17 1x6bA3 GLN 47 HE22 0.22 -0.01 -0.05 -0.04 7.69 7.81 1x6bA3 GLU 48 H 0.32 0.57 0.33 -0.55 8.60 9.27 1x6bA3 GLU 48 HA 0.16 0.17 1.04 -0.75 4.29 4.90 1x6bA3 GLU 48 HB2 0.51 -0.03 -0.11 -0.04 2.09 2.42 1x6bA3 GLU 48 HB3 0.22 -0.04 0.06 -0.04 1.99 2.18 1x6bA3 GLU 48 HG2 0.08 0.02 -0.01 -0.04 2.34 2.39 1x6bA3 GLU 48 HG3 0.12 0.01 -0.02 -0.04 2.34 2.41 1x6bA3 ASP 49 H 0.09 0.19 0.08 -0.55 8.40 8.21 1x6bA3 ASP 49 HA 0.07 -0.03 0.31 -0.75 4.63 4.23 1x6bA3 ASP 49 HB2 0.05 0.02 0.18 -0.04 2.71 2.91 1x6bA3 ASP 49 HB3 0.05 0.03 0.16 -0.04 2.70 2.90 1x6bA3 GLY 50 H 0.07 0.05 0.16 -0.55 8.43 8.16 1x6bA3 GLY 50 HA2 0.02 -0.04 0.40 -0.51 4.01 3.87 1x6bA3 GLY 50 HA3 0.17 0.20 0.86 -0.51 4.01 4.74 1x6bA3 TRP 51 H 0.27 1.06 0.17 -0.55 7.97 8.92 1x6bA3 TRP 51 HA 0.02 0.01 0.78 -0.75 4.62 4.67 1x6bA3 TRP 51 HB2 -0.11 0.02 -0.08 -0.04 3.23 3.03 1x6bA3 TRP 51 HB3 0.23 -0.03 -0.15 -0.04 3.23 3.25 1x6bA3 TRP 51 HD1 -0.07 -0.06 -0.40 -0.04 7.22 6.65 1x6bA3 TRP 51 HE1 -0.03 0.00 -0.05 -0.04 10.20 10.08 1x6bA3 TRP 51 HE3 0.10 -0.04 -0.36 -0.04 7.59 7.25 1x6bA3 TRP 51 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.44 1x6bA3 TRP 51 HZ3 0.09 0.06 -0.08 -0.04 7.13 7.16 1x6bA3 TRP 51 HH2 0.17 -0.00 -0.01 -0.04 7.19 7.30 1x6bA3 LEU 52 H -0.09 0.53 0.16 -0.55 8.37 8.42 1x6bA3 LEU 52 HA 0.00 0.07 1.16 -0.75 4.35 4.83 1x6bA3 LEU 52 HB2 -1.52 0.11 0.03 -0.04 1.64 0.22 1x6bA3 LEU 52 HB3 -0.31 0.01 -0.00 -0.04 1.64 1.30 1x6bA3 LEU 52 HG 0.05 0.00 -0.12 -0.04 1.64 1.53 1x6bA3 LEU 52 HD13 0.14 0.03 -0.22 -0.04 0.93 0.83 1x6bA3 LEU 52 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.71 1x6bA3 TYR 53 H -0.21 0.88 0.44 -0.55 8.29 8.84 1x6bA3 TYR 53 HA -0.55 0.16 0.98 -0.75 4.56 4.40 1x6bA3 TYR 53 HB2 -3.00 -0.03 0.08 -0.04 3.06 0.07 1x6bA3 TYR 53 HB3 -0.83 -0.15 0.32 -0.04 2.98 2.28 1x6bA3 TYR 53 HD2 -1.07 -0.13 -0.28 -0.04 7.15 5.63 1x6bA3 TYR 53 HE2 -0.23 0.02 -0.19 -0.04 6.85 6.40 1x6bA3 GLY 54 H -0.65 0.70 0.36 -0.55 8.43 8.30 1x6bA3 GLY 54 HA2 -0.27 0.05 0.62 -0.51 4.01 3.91 1x6bA3 GLY 54 HA3 0.03 -0.04 -0.03 -0.51 4.01 3.45 1x6bA3 GLU 55 H -0.14 0.59 0.24 -0.55 8.60 8.74 1x6bA3 GLU 55 HA -0.17 0.26 1.10 -0.75 4.29 4.72 1x6bA3 GLU 55 HB2 -0.16 0.01 -0.13 -0.04 2.09 1.78 1x6bA3 GLU 55 HB3 -0.11 -0.04 0.04 -0.04 1.99 1.84 1x6bA3 GLU 55 HG2 -0.08 -0.02 -0.57 -0.04 2.34 1.63 1x6bA3 GLU 55 HG3 -0.08 0.22 -0.19 -0.04 2.34 2.26 1x6bA3 ARG 56 H -0.08 1.01 0.20 -0.55 8.46 9.04 1x6bA3 ARG 56 HA -0.10 0.14 0.66 -0.75 4.34 4.28 1x6bA3 ARG 56 HB2 -0.05 0.18 0.17 -0.04 1.90 2.16 1x6bA3 ARG 56 HB3 -0.05 -0.32 0.27 -0.04 1.80 1.66 1x6bA3 ARG 56 HG2 -0.06 -0.25 0.08 -0.04 1.67 1.39 1x6bA3 ARG 56 HG3 -0.08 0.16 0.09 -0.04 1.67 1.80 1x6bA3 ARG 56 HD2 -0.05 -0.05 0.06 -0.04 3.22 3.14 1x6bA3 ARG 56 HD3 -0.04 0.11 0.04 -0.04 3.22 3.30 1x6bA3 LEU 57 H -0.08 0.41 0.33 -0.55 8.37 8.47 1x6bA3 LEU 57 HA -0.05 0.11 0.32 -0.75 4.35 3.98 1x6bA3 LEU 57 HB2 -0.06 0.01 0.06 -0.04 1.64 1.61 1x6bA3 LEU 57 HB3 -0.05 0.04 0.07 -0.04 1.64 1.66 1x6bA3 LEU 57 HG -0.05 0.00 -0.03 -0.04 1.64 1.52 1x6bA3 LEU 57 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.80 1x6bA3 LEU 57 HD23 -0.08 0.07 -0.10 -0.04 0.89 0.73 1x6bA3 ARG 58 H -0.06 -0.05 -0.51 -0.55 8.46 7.30 1x6bA3 ARG 58 HA -0.04 0.11 0.39 -0.75 4.34 4.05 1x6bA3 ARG 58 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.90 1x6bA3 ARG 58 HB3 -0.04 -0.14 0.13 -0.04 1.80 1.70 1x6bA3 ARG 58 HG2 -0.03 0.03 -0.18 -0.04 1.67 1.44 1x6bA3 ARG 58 HG3 -0.03 0.04 0.01 -0.04 1.67 1.65 1x6bA3 ARG 58 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.13 1x6bA3 ARG 58 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1x6bA3 ASP 59 H -0.04 -0.09 0.05 -0.55 8.40 7.78 1x6bA3 ASP 59 HA -0.03 0.29 0.94 -0.75 4.63 5.09 1x6bA3 ASP 59 HB2 -0.03 -0.11 0.11 -0.04 2.71 2.64 1x6bA3 ASP 59 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 1x6bA3 GLY 60 H -0.04 0.12 0.19 -0.55 8.43 8.15 1x6bA3 GLY 60 HA2 -0.05 0.07 0.18 -0.51 4.01 3.70 1x6bA3 GLY 60 HA3 -0.04 0.18 0.77 -0.51 4.01 4.41 1x6bA3 GLU 61 H -0.03 -0.10 0.07 -0.55 8.60 7.99 1x6bA3 GLU 61 HA -0.02 0.11 0.41 -0.75 4.29 4.04 1x6bA3 GLU 61 HB2 -0.02 -0.11 0.17 -0.04 2.09 2.09 1x6bA3 GLU 61 HB3 -0.00 0.06 -0.06 -0.04 1.99 1.94 1x6bA3 GLU 61 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1x6bA3 GLU 61 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 1x6bA3 THR 62 H -0.02 0.19 0.22 -0.55 8.28 8.13 1x6bA3 THR 62 HA -0.19 0.19 1.18 -0.75 4.39 4.81 1x6bA3 THR 62 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 1x6bA3 THR 62 HG23 -0.32 0.01 -0.14 -0.04 1.22 0.73 1x6bA3 GLY 63 H -0.19 0.35 0.25 -0.55 8.43 8.30 1x6bA3 GLY 63 HA2 0.27 0.24 0.71 -0.51 4.01 4.72 1x6bA3 GLY 63 HA3 0.17 -0.01 0.06 -0.51 4.01 3.71 1x6bA3 TRP 64 H 0.51 0.67 0.43 -0.55 7.97 9.03 1x6bA3 TRP 64 HA 0.36 0.09 0.80 -0.75 4.62 5.12 1x6bA3 TRP 64 HB2 0.09 -0.11 -0.25 -0.04 3.23 2.92 1x6bA3 TRP 64 HB3 0.20 -0.04 -0.16 -0.04 3.23 3.18 1x6bA3 TRP 64 HD1 0.04 0.10 -0.00 -0.04 7.22 7.32 1x6bA3 TRP 64 HE1 -0.35 0.03 -0.06 -0.04 10.20 9.78 1x6bA3 TRP 64 HE3 0.18 -0.07 -0.43 -0.04 7.59 7.23 1x6bA3 TRP 64 HZ2 -0.28 0.02 -0.08 -0.04 7.44 7.06 1x6bA3 TRP 64 HZ3 0.07 0.09 -0.16 -0.04 7.13 7.09 1x6bA3 TRP 64 HH2 -0.04 -0.01 -0.15 -0.04 7.19 6.95 1x6bA3 PHE 65 H 0.12 0.78 0.26 -0.55 8.34 8.94 1x6bA3 PHE 65 HA -0.10 0.13 0.84 -0.75 4.62 4.74 1x6bA3 PHE 65 HB2 -0.11 0.04 -0.02 -0.04 3.15 3.02 1x6bA3 PHE 65 HB3 0.07 -0.03 -0.29 -0.04 3.06 2.76 1x6bA3 PHE 65 HD2 -0.11 0.13 -0.43 -0.04 7.28 6.83 1x6bA3 PHE 65 HE2 -0.16 -0.06 -0.44 -0.04 7.38 6.68 1x6bA3 PHE 65 HZ -0.22 -0.05 -0.25 -0.04 7.32 6.76 1x6bA3 PRO 66 HA -0.43 0.04 0.65 -0.51 4.44 4.19 1x6bA3 PRO 66 HB2 -0.32 -0.11 0.04 -0.04 2.28 1.85 1x6bA3 PRO 66 HB3 -1.47 0.15 0.16 -0.04 2.02 0.82 1x6bA3 PRO 66 HG2 -0.98 0.04 0.03 -0.04 2.03 1.07 1x6bA3 PRO 66 HG3 -1.26 0.08 0.05 -0.04 2.03 0.86 1x6bA3 PRO 66 HD2 -1.22 0.16 0.19 -0.04 3.68 2.77 1x6bA3 PRO 66 HD3 -0.82 0.16 0.16 -0.04 3.65 3.11 1x6bA3 GLU 67 H -0.13 0.19 0.16 -0.55 8.60 8.27 1x6bA3 GLU 67 HA 0.15 0.15 0.43 -0.75 4.29 4.26 1x6bA3 GLU 67 HB2 0.14 0.08 -0.03 -0.04 2.09 2.24 1x6bA3 GLU 67 HB3 0.16 0.01 0.01 -0.04 1.99 2.13 1x6bA3 GLU 67 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 1x6bA3 GLU 67 HG3 -0.05 -0.19 0.16 -0.04 2.34 2.22 1x6bA3 ASP 68 H -0.04 0.06 -0.02 -0.55 8.40 7.85 1x6bA3 ASP 68 HA -0.06 0.11 0.34 -0.75 4.63 4.26 1x6bA3 ASP 68 HB2 -0.03 -0.07 0.10 -0.04 2.71 2.67 1x6bA3 ASP 68 HB3 -0.24 0.06 -0.11 -0.04 2.70 2.38 1x6bA3 PHE 69 H 0.21 0.07 -0.99 -0.55 8.34 7.08 1x6bA3 PHE 69 HA -0.04 0.17 0.80 -0.75 4.62 4.80 1x6bA3 PHE 69 HB2 -0.20 0.11 -0.03 -0.04 3.15 2.99 1x6bA3 PHE 69 HB3 -0.04 0.03 0.13 -0.04 3.06 3.14 1x6bA3 PHE 69 HD2 -0.06 -0.04 -0.16 -0.04 7.28 6.99 1x6bA3 PHE 69 HE2 0.04 0.01 -0.05 -0.04 7.38 7.33 1x6bA3 PHE 69 HZ 0.10 0.01 -0.05 -0.04 7.32 7.34 1x6bA3 ALA 70 H 0.03 1.03 -0.14 -0.55 8.40 8.78 1x6bA3 ALA 70 HA -0.06 0.10 0.58 -0.75 4.34 4.21 1x6bA3 ALA 70 HB3 -0.09 -0.00 -0.19 -0.04 1.41 1.09 1x6bA3 ARG 71 H -0.09 0.18 0.05 -0.55 8.46 8.05 1x6bA3 ARG 71 HA 0.05 0.19 0.93 -0.75 4.34 4.76 1x6bA3 ARG 71 HB2 -0.02 0.06 0.07 -0.04 1.90 1.97 1x6bA3 ARG 71 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 1x6bA3 ARG 71 HG2 0.02 0.07 0.07 -0.04 1.67 1.79 1x6bA3 ARG 71 HG3 -0.01 -0.00 -0.18 -0.04 1.67 1.43 1x6bA3 ARG 71 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1x6bA3 ARG 71 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.12 1x6bA3 PHE 72 H 0.26 0.18 0.03 -0.55 8.34 8.25 1x6bA3 PHE 72 HA 0.02 0.05 0.41 -0.75 4.62 4.35 1x6bA3 PHE 72 HB2 0.02 0.01 0.14 -0.04 3.15 3.28 1x6bA3 PHE 72 HB3 0.02 0.00 -0.05 -0.04 3.06 2.98 1x6bA3 PHE 72 HD2 0.04 0.02 -0.08 -0.04 7.28 7.21 1x6bA3 PHE 72 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.31 1x6bA3 PHE 72 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.24 1x6bA3 ILE 73 H 0.01 0.29 0.46 -0.55 8.25 8.46 1x6bA3 ILE 73 HA 0.04 0.05 0.41 -0.75 4.18 3.93 1x6bA3 ILE 73 HB 0.01 0.01 0.20 -0.04 1.89 2.07 1x6bA3 ILE 73 HG12 -0.02 0.03 0.09 -0.04 1.49 1.55 1x6bA3 ILE 73 HG13 -0.05 -0.03 0.15 -0.04 1.21 1.25 1x6bA3 ILE 73 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1x6bA3 ILE 73 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.73 1x6bA3 SER 74 H 0.11 0.18 -0.02 -0.55 8.46 8.18 1x6bA3 SER 74 HA 0.07 0.13 0.53 -0.75 4.49 4.47 1x6bA3 SER 74 HB2 0.04 -0.07 -0.12 -0.04 3.95 3.75 1x6bA3 SER 74 HB3 0.04 0.02 -0.05 -0.04 3.93 3.90 1x6bA3 GLY 75 H 0.05 0.17 -0.19 -0.55 8.43 7.90 1x6bA3 GLY 75 HA2 0.06 0.12 0.46 -0.51 4.01 4.14 1x6bA3 GLY 75 HA3 0.10 0.02 0.33 -0.51 4.01 3.95 1x6bA3 PRO 76 HA -0.09 0.13 0.54 -0.51 4.44 4.51 1x6bA3 PRO 76 HB2 -0.17 0.02 0.11 -0.04 2.28 2.19 1x6bA3 PRO 76 HB3 -0.22 0.05 0.07 -0.04 2.02 1.88 1x6bA3 PRO 76 HG2 -0.42 0.04 0.10 -0.04 2.03 1.71 1x6bA3 PRO 76 HG3 -0.87 0.03 0.05 -0.04 2.03 1.20 1x6bA3 PRO 76 HD2 -0.16 0.09 0.04 -0.04 3.68 3.60 1x6bA3 PRO 76 HD3 -0.42 0.11 0.09 -0.04 3.65 3.39 1x6bA3 SER 77 H -0.03 0.41 0.25 -0.55 8.46 8.53 1x6bA3 SER 77 HA -0.03 0.12 1.01 -0.75 4.49 4.84 1x6bA3 SER 77 HB2 -0.01 -0.03 -0.17 -0.04 3.95 3.71 1x6bA3 SER 77 HB3 -0.01 0.07 0.08 -0.04 3.93 4.03 1x6bA3 SER 78 H -0.02 0.01 0.13 -0.55 8.46 8.04 1x6bA3 SER 78 HA -0.01 0.29 0.99 -0.75 4.49 4.99 1x6bA3 SER 78 HB2 -0.01 0.04 0.01 -0.04 3.95 3.94 1x6bA3 SER 78 HB3 -0.02 0.03 -0.05 -0.04 3.93 3.86 1x6bA3 GLY 79 H -0.01 -0.05 0.06 -0.55 8.43 7.89 1x6bA3 GLY 79 HA2 -0.01 0.06 0.15 -0.51 4.01 3.71 1x6bA3 GLY 79 HA3 -0.01 0.28 0.67 -0.51 4.01 4.44