============================================================================= 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 -15.675 3.470 -14.369 -99.200 -91.000 TRP6 8 1.020 -17.317 1.819 -14.065 -99.200 -91.000 PHE 26 1.000 5.612 6.750 4.027 -99.200 -91.000 PHE 27 1.000 3.193 9.118 12.099 -99.200 -91.000 TRP 51 1.040 10.487 6.802 -2.253 -99.200 -91.000 TRP6 51 1.020 9.199 7.352 -0.367 -99.200 -91.000 TYR 53 0.840 0.528 5.343 -6.425 -99.200 -91.000 TRP 64 1.040 4.199 7.540 -5.655 -99.200 -91.000 TRP6 64 1.020 5.310 5.888 -6.901 -99.200 -91.000 PHE 65 1.000 4.005 0.373 -0.763 -99.200 -91.000 PHE 69 1.000 9.676 3.894 6.568 -99.200 -91.000 PHE 72 1.000 7.630 -6.180 -3.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6bA20 GLY 1 HA2 0.01 -0.06 0.22 -0.51 4.01 3.67 1x6bA20 GLY 1 HA3 0.01 -0.05 0.13 -0.51 4.01 3.59 1x6bA20 SER 2 H 0.01 0.27 0.15 -0.55 8.46 8.35 1x6bA20 SER 2 HA 0.01 0.02 0.36 -0.75 4.49 4.13 1x6bA20 SER 2 HB2 0.01 0.11 -0.45 -0.04 3.95 3.58 1x6bA20 SER 2 HB3 0.01 0.07 -0.10 -0.04 3.93 3.88 1x6bA20 SER 3 H 0.01 0.10 0.15 -0.55 8.46 8.17 1x6bA20 SER 3 HA 0.01 0.08 0.55 -0.75 4.49 4.38 1x6bA20 SER 3 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1x6bA20 SER 3 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1x6bA20 GLY 4 H 0.01 0.21 0.23 -0.55 8.43 8.34 1x6bA20 GLY 4 HA2 0.02 0.11 0.65 -0.51 4.01 4.28 1x6bA20 GLY 4 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 1x6bA20 SER 5 H 0.03 0.13 0.12 -0.55 8.46 8.20 1x6bA20 SER 5 HA -0.00 0.21 0.87 -0.75 4.49 4.82 1x6bA20 SER 5 HB2 0.05 0.02 0.02 -0.04 3.95 4.01 1x6bA20 SER 5 HB3 0.00 -0.12 0.08 -0.04 3.93 3.85 1x6bA20 SER 6 H -0.05 0.08 0.13 -0.55 8.46 8.07 1x6bA20 SER 6 HA -0.02 0.14 0.49 -0.75 4.49 4.35 1x6bA20 SER 6 HB2 -0.09 -0.07 0.17 -0.04 3.95 3.92 1x6bA20 SER 6 HB3 -0.09 0.11 0.02 -0.04 3.93 3.94 1x6bA20 GLY 7 H -0.08 -0.03 -0.08 -0.55 8.43 7.70 1x6bA20 GLY 7 HA2 0.07 -0.06 0.27 -0.51 4.01 3.79 1x6bA20 GLY 7 HA3 0.03 0.25 0.68 -0.51 4.01 4.46 1x6bA20 TRP 8 H 0.29 0.09 0.09 -0.55 7.97 7.90 1x6bA20 TRP 8 HA 0.00 0.02 0.48 -0.75 4.62 4.37 1x6bA20 TRP 8 HB2 0.01 -0.04 0.11 -0.04 3.23 3.26 1x6bA20 TRP 8 HB3 0.00 0.20 -0.03 -0.04 3.23 3.37 1x6bA20 TRP 8 HD1 0.00 -0.04 0.02 -0.04 7.22 7.16 1x6bA20 TRP 8 HE1 0.00 -0.01 0.00 -0.04 10.20 10.16 1x6bA20 TRP 8 HE3 0.00 0.11 0.07 -0.04 7.59 7.72 1x6bA20 TRP 8 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.39 1x6bA20 TRP 8 HZ3 0.00 0.01 0.02 -0.04 7.13 7.12 1x6bA20 TRP 8 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 1x6bA20 GLN 9 H 0.20 0.06 0.15 -0.55 8.47 8.33 1x6bA20 GLN 9 HA 0.09 0.16 0.55 -0.75 4.36 4.40 1x6bA20 GLN 9 HB2 0.03 0.00 0.11 -0.04 2.15 2.25 1x6bA20 GLN 9 HB3 0.08 0.02 -0.04 -0.04 2.02 2.04 1x6bA20 GLN 9 HG2 0.03 -0.11 0.09 -0.04 2.40 2.37 1x6bA20 GLN 9 HG3 0.00 0.08 -0.01 -0.04 2.39 2.42 1x6bA20 GLN 9 HE21 0.02 -0.05 0.01 -0.04 6.97 6.90 1x6bA20 GLN 9 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1x6bA20 GLY 10 H 0.06 0.10 0.04 -0.55 8.43 8.09 1x6bA20 GLY 10 HA2 0.05 -0.07 0.24 -0.51 4.01 3.72 1x6bA20 GLY 10 HA3 0.06 0.04 0.25 -0.51 4.01 3.85 1x6bA20 LEU 11 H 0.05 0.00 -0.13 -0.55 8.37 7.74 1x6bA20 LEU 11 HA 0.03 0.26 0.91 -0.75 4.35 4.79 1x6bA20 LEU 11 HB2 0.07 0.00 -0.10 -0.04 1.64 1.57 1x6bA20 LEU 11 HB3 0.04 0.01 -0.04 -0.04 1.64 1.60 1x6bA20 LEU 11 HG 0.01 -0.01 -0.01 -0.04 1.64 1.60 1x6bA20 LEU 11 HD13 0.16 0.05 -0.47 -0.04 0.93 0.62 1x6bA20 LEU 11 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1x6bA20 SER 12 H 0.03 0.19 -0.01 -0.55 8.46 8.12 1x6bA20 SER 12 HA 0.02 0.14 0.82 -0.75 4.49 4.71 1x6bA20 SER 12 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 1x6bA20 SER 12 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 1x6bA20 SER 13 H 0.02 0.13 -0.00 -0.55 8.46 8.06 1x6bA20 SER 13 HA 0.02 -0.01 0.41 -0.75 4.49 4.16 1x6bA20 SER 13 HB2 0.02 0.06 -0.38 -0.04 3.95 3.61 1x6bA20 SER 13 HB3 0.02 0.04 0.15 -0.04 3.93 4.11 1x6bA20 LYS 14 H 0.02 0.28 0.18 -0.55 8.42 8.35 1x6bA20 LYS 14 HA 0.02 0.18 0.52 -0.75 4.32 4.29 1x6bA20 LYS 14 HB2 0.03 -0.01 -0.42 -0.04 1.87 1.43 1x6bA20 LYS 14 HB3 0.03 -0.04 -0.07 -0.04 1.79 1.66 1x6bA20 LYS 14 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 1x6bA20 LYS 14 HG3 0.02 0.05 0.18 -0.04 1.46 1.68 1x6bA20 LYS 14 HD2 0.03 0.14 0.04 -0.04 1.69 1.86 1x6bA20 LYS 14 HD3 0.04 -0.23 0.02 -0.04 1.68 1.47 1x6bA20 LYS 14 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 1x6bA20 LYS 14 HE3 0.01 0.09 0.03 -0.04 2.99 3.07 1x6bA20 GLY 15 H 0.02 0.36 0.12 -0.55 8.43 8.38 1x6bA20 GLY 15 HA2 0.01 0.07 0.30 -0.51 4.01 3.89 1x6bA20 GLY 15 HA3 0.01 0.04 0.57 -0.51 4.01 4.13 1x6bA20 ASP 16 H 0.01 0.13 0.14 -0.55 8.40 8.13 1x6bA20 ASP 16 HA 0.00 0.05 0.40 -0.75 4.63 4.33 1x6bA20 ASP 16 HB2 0.01 -0.08 0.17 -0.04 2.71 2.77 1x6bA20 ASP 16 HB3 0.01 0.15 -0.03 -0.04 2.70 2.79 1x6bA20 LEU 17 H 0.02 -0.10 -0.23 -0.55 8.37 7.52 1x6bA20 LEU 17 HA 0.03 -0.01 0.26 -0.75 4.35 3.88 1x6bA20 LEU 17 HB2 0.01 0.13 -0.44 -0.04 1.64 1.29 1x6bA20 LEU 17 HB3 0.02 0.17 0.07 -0.04 1.64 1.85 1x6bA20 LEU 17 HG 0.02 -0.21 -0.10 -0.04 1.64 1.31 1x6bA20 LEU 17 HD13 0.01 0.06 0.03 -0.04 0.93 0.98 1x6bA20 LEU 17 HD23 0.03 0.03 0.02 -0.04 0.89 0.94 1x6bA20 PRO 18 HA 0.07 0.14 0.63 -0.51 4.44 4.76 1x6bA20 PRO 18 HB2 0.18 -0.06 -0.03 -0.04 2.28 2.33 1x6bA20 PRO 18 HB3 0.21 0.11 0.12 -0.04 2.02 2.41 1x6bA20 PRO 18 HG2 0.12 -0.01 0.05 -0.04 2.03 2.15 1x6bA20 PRO 18 HG3 0.14 0.03 0.05 -0.04 2.03 2.21 1x6bA20 PRO 18 HD2 0.05 0.22 0.18 -0.04 3.68 4.10 1x6bA20 PRO 18 HD3 0.06 0.06 0.16 -0.04 3.65 3.89 1x6bA20 GLN 19 H 0.00 0.19 0.28 -0.55 8.47 8.39 1x6bA20 GLN 19 HA -0.09 0.28 1.19 -0.75 4.36 4.98 1x6bA20 GLN 19 HB2 -0.04 -0.05 0.11 -0.04 2.15 2.13 1x6bA20 GLN 19 HB3 -0.08 -0.06 -0.01 -0.04 2.02 1.82 1x6bA20 GLN 19 HG2 -0.05 -0.07 -0.12 -0.04 2.40 2.11 1x6bA20 GLN 19 HG3 -0.03 0.08 -0.52 -0.04 2.39 1.88 1x6bA20 GLN 19 HE21 -0.05 -0.09 -0.07 -0.04 6.97 6.72 1x6bA20 GLN 19 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1x6bA20 VAL 20 H -0.24 0.43 0.27 -0.55 8.24 8.14 1x6bA20 VAL 20 HA -0.17 0.18 1.01 -0.75 4.13 4.40 1x6bA20 VAL 20 HB -0.24 -0.09 -0.26 -0.04 2.12 1.48 1x6bA20 VAL 20 HG13 -0.69 0.01 -0.37 -0.04 0.97 -0.12 1x6bA20 VAL 20 HG23 -0.47 0.02 -0.09 -0.04 0.95 0.37 1x6bA20 GLU 21 H -0.10 0.39 0.22 -0.55 8.60 8.56 1x6bA20 GLU 21 HA -0.13 0.26 0.83 -0.75 4.29 4.50 1x6bA20 GLU 21 HB2 -0.06 -0.01 -0.01 -0.04 2.09 1.96 1x6bA20 GLU 21 HB3 -0.05 0.01 0.12 -0.04 1.99 2.03 1x6bA20 GLU 21 HG2 -0.05 0.07 -0.31 -0.04 2.34 2.01 1x6bA20 GLU 21 HG3 -0.06 -0.03 -0.33 -0.04 2.34 1.88 1x6bA20 ILE 22 H -0.13 1.00 0.42 -0.55 8.25 8.98 1x6bA20 ILE 22 HA -0.07 0.22 0.68 -0.75 4.18 4.26 1x6bA20 ILE 22 HB -0.06 -0.14 0.28 -0.04 1.89 1.93 1x6bA20 ILE 22 HG12 -0.21 0.22 0.14 -0.04 1.49 1.59 1x6bA20 ILE 22 HG13 -0.11 -0.13 0.02 -0.04 1.21 0.94 1x6bA20 ILE 22 HG23 0.05 -0.05 -0.09 -0.04 0.93 0.81 1x6bA20 ILE 22 HD13 -0.25 0.08 -0.05 -0.04 0.88 0.62 1x6bA20 THR 23 H -0.01 0.33 0.09 -0.55 8.28 8.15 1x6bA20 THR 23 HA -0.02 0.07 0.63 -0.75 4.39 4.33 1x6bA20 THR 23 HB -0.03 -0.02 0.03 -0.04 4.32 4.27 1x6bA20 THR 23 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.04 1x6bA20 LYS 24 H 0.06 0.31 0.03 -0.55 8.42 8.27 1x6bA20 LYS 24 HA 0.05 0.07 0.64 -0.75 4.32 4.33 1x6bA20 LYS 24 HB2 0.09 -0.00 0.06 -0.04 1.87 1.98 1x6bA20 LYS 24 HB3 0.02 0.06 -0.19 -0.04 1.79 1.64 1x6bA20 LYS 24 HG2 0.16 -0.05 -0.00 -0.04 1.46 1.53 1x6bA20 LYS 24 HG3 0.20 0.10 -0.13 -0.04 1.46 1.58 1x6bA20 LYS 24 HD2 -0.10 0.00 -0.06 -0.04 1.69 1.50 1x6bA20 LYS 24 HD3 -0.13 -0.03 -0.08 -0.04 1.68 1.40 1x6bA20 LYS 24 HE2 -0.75 0.17 -0.00 -0.04 2.99 2.37 1x6bA20 LYS 24 HE3 -1.13 -0.02 -0.07 -0.04 2.99 1.73 1x6bA20 ALA 25 H 0.06 0.08 0.03 -0.55 8.40 8.02 1x6bA20 ALA 25 HA -0.01 0.02 -0.11 -0.75 4.34 3.49 1x6bA20 ALA 25 HB3 -0.18 0.01 0.17 -0.04 1.41 1.37 1x6bA20 PHE 26 H 0.04 0.09 0.13 -0.55 8.34 8.05 1x6bA20 PHE 26 HA -0.01 0.21 0.93 -0.75 4.62 5.01 1x6bA20 PHE 26 HB2 -0.11 0.09 0.03 -0.04 3.15 3.11 1x6bA20 PHE 26 HB3 -0.04 -0.05 0.23 -0.04 3.06 3.16 1x6bA20 PHE 26 HD2 -0.31 0.07 0.06 -0.04 7.28 7.06 1x6bA20 PHE 26 HE2 0.17 -0.04 0.09 -0.04 7.38 7.55 1x6bA20 PHE 26 HZ 0.52 -0.06 0.08 -0.04 7.32 7.81 1x6bA20 PHE 27 H 0.15 0.22 -0.07 -0.55 8.34 8.09 1x6bA20 PHE 27 HA -0.18 -0.05 0.42 -0.75 4.62 4.06 1x6bA20 PHE 27 HB2 -0.06 -0.01 0.13 -0.04 3.15 3.17 1x6bA20 PHE 27 HB3 -0.09 0.10 -0.03 -0.04 3.06 3.00 1x6bA20 PHE 27 HD2 0.00 0.04 -0.00 -0.04 7.28 7.28 1x6bA20 PHE 27 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 1x6bA20 PHE 27 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.29 1x6bA20 ALA 28 H -0.28 0.03 0.11 -0.55 8.40 7.72 1x6bA20 ALA 28 HA -0.58 -0.02 0.32 -0.75 4.34 3.31 1x6bA20 ALA 28 HB3 -0.11 0.00 -0.28 -0.04 1.41 0.98 1x6bA20 LYS 29 H -0.06 -0.05 0.22 -0.55 8.42 7.98 1x6bA20 LYS 29 HA -0.01 0.23 0.87 -0.75 4.32 4.66 1x6bA20 LYS 29 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 1x6bA20 LYS 29 HB3 0.02 0.09 0.03 -0.04 1.79 1.90 1x6bA20 LYS 29 HG2 0.10 0.02 0.04 -0.04 1.46 1.59 1x6bA20 LYS 29 HG3 0.03 -0.21 0.12 -0.04 1.46 1.36 1x6bA20 LYS 29 HD2 -0.00 -0.06 -0.13 -0.04 1.69 1.45 1x6bA20 LYS 29 HD3 0.01 0.03 -0.13 -0.04 1.68 1.55 1x6bA20 LYS 29 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1x6bA20 LYS 29 HE3 0.07 0.02 -0.01 -0.04 2.99 3.04 1x6bA20 GLN 30 H -0.01 -0.12 0.14 -0.55 8.47 7.94 1x6bA20 GLN 30 HA -0.02 0.30 0.80 -0.75 4.36 4.69 1x6bA20 GLN 30 HB2 -0.07 -0.01 0.15 -0.04 2.15 2.17 1x6bA20 GLN 30 HB3 -0.07 -0.21 0.24 -0.04 2.02 1.94 1x6bA20 GLN 30 HG2 -0.04 0.09 -0.07 -0.04 2.40 2.33 1x6bA20 GLN 30 HG3 -0.10 0.03 0.02 -0.04 2.39 2.30 1x6bA20 GLN 30 HE21 -0.04 0.08 0.08 -0.04 6.97 7.06 1x6bA20 GLN 30 HE22 -0.05 0.05 0.05 -0.04 7.69 7.70 1x6bA20 ALA 31 H -0.02 0.15 0.18 -0.55 8.40 8.17 1x6bA20 ALA 31 HA 0.02 0.27 0.75 -0.75 4.34 4.63 1x6bA20 ALA 31 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1x6bA20 ASP 32 H -0.00 -0.11 -0.02 -0.55 8.40 7.72 1x6bA20 ASP 32 HA 0.15 0.30 0.83 -0.75 4.63 5.16 1x6bA20 ASP 32 HB2 0.07 0.00 0.05 -0.04 2.71 2.80 1x6bA20 ASP 32 HB3 -0.00 0.06 0.07 -0.04 2.70 2.79 1x6bA20 GLU 33 H 0.08 -0.08 -0.30 -0.55 8.60 7.75 1x6bA20 GLU 33 HA 0.40 0.19 0.83 -0.75 4.29 4.95 1x6bA20 GLU 33 HB2 0.05 -0.10 0.06 -0.04 2.09 2.06 1x6bA20 GLU 33 HB3 0.26 0.11 0.16 -0.04 1.99 2.48 1x6bA20 GLU 33 HG2 0.39 0.22 0.06 -0.04 2.34 2.98 1x6bA20 GLU 33 HG3 -0.03 -0.13 -0.05 -0.04 2.34 2.08 1x6bA20 VAL 34 H 0.44 0.36 0.13 -0.55 8.24 8.62 1x6bA20 VAL 34 HA 0.05 0.16 0.71 -0.75 4.13 4.29 1x6bA20 VAL 34 HB 0.12 0.14 -0.34 -0.04 2.12 1.99 1x6bA20 VAL 34 HG13 0.24 -0.02 -0.25 -0.04 0.97 0.89 1x6bA20 VAL 34 HG23 0.03 0.04 -0.16 -0.04 0.95 0.83 1x6bA20 THR 35 H -0.03 0.15 0.14 -0.55 8.28 7.98 1x6bA20 THR 35 HA -0.22 0.32 0.67 -0.75 4.39 4.40 1x6bA20 THR 35 HB -0.07 0.01 0.12 -0.04 4.32 4.34 1x6bA20 THR 35 HG23 -0.25 0.02 -0.06 -0.04 1.22 0.89 1x6bA20 LEU 36 H -0.12 0.13 0.18 -0.55 8.37 8.02 1x6bA20 LEU 36 HA -0.04 0.18 0.85 -0.75 4.35 4.58 1x6bA20 LEU 36 HB2 0.10 -0.01 0.07 -0.04 1.64 1.76 1x6bA20 LEU 36 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 1x6bA20 LEU 36 HG 0.25 0.20 -0.40 -0.04 1.64 1.65 1x6bA20 LEU 36 HD13 0.15 0.01 -0.05 -0.04 0.93 0.99 1x6bA20 LEU 36 HD23 0.01 0.04 -0.17 -0.04 0.89 0.73 1x6bA20 GLN 37 H -0.05 0.17 0.09 -0.55 8.47 8.13 1x6bA20 GLN 37 HA -0.09 0.16 0.95 -0.75 4.36 4.62 1x6bA20 GLN 37 HB2 -0.05 0.01 -0.06 -0.04 2.15 2.02 1x6bA20 GLN 37 HB3 -0.04 0.06 0.04 -0.04 2.02 2.04 1x6bA20 GLN 37 HG2 -0.10 -0.06 -0.41 -0.04 2.40 1.78 1x6bA20 GLN 37 HG3 -0.06 0.05 -0.09 -0.04 2.39 2.25 1x6bA20 GLN 37 HE21 -0.26 0.06 -0.12 -0.04 6.97 6.60 1x6bA20 GLN 37 HE22 -0.16 -0.00 0.01 -0.04 7.69 7.49 1x6bA20 GLN 38 H -0.02 0.12 0.05 -0.55 8.47 8.08 1x6bA20 GLN 38 HA 0.00 0.05 0.05 -0.75 4.36 3.70 1x6bA20 GLN 38 HB2 0.01 -0.11 0.10 -0.04 2.15 2.11 1x6bA20 GLN 38 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1x6bA20 GLN 38 HG2 -0.00 -0.03 -0.21 -0.04 2.40 2.11 1x6bA20 GLN 38 HG3 -0.00 0.25 -0.00 -0.04 2.39 2.59 1x6bA20 GLN 38 HE21 -0.00 0.24 0.16 -0.04 6.97 7.32 1x6bA20 GLN 38 HE22 0.00 -0.10 0.06 -0.04 7.69 7.62 1x6bA20 ALA 39 H -0.02 0.76 0.22 -0.55 8.40 8.81 1x6bA20 ALA 39 HA -0.03 0.06 0.30 -0.75 4.34 3.90 1x6bA20 ALA 39 HB3 -0.02 -0.02 -0.06 -0.04 1.41 1.27 1x6bA20 ASP 40 H -0.06 0.26 0.13 -0.55 8.40 8.18 1x6bA20 ASP 40 HA -0.06 0.22 0.94 -0.75 4.63 4.99 1x6bA20 ASP 40 HB2 -0.07 0.09 0.14 -0.04 2.71 2.83 1x6bA20 ASP 40 HB3 -0.08 -0.01 -0.02 -0.04 2.70 2.56 1x6bA20 VAL 41 H -0.08 0.17 0.18 -0.55 8.24 7.96 1x6bA20 VAL 41 HA -0.14 0.25 0.83 -0.75 4.13 4.32 1x6bA20 VAL 41 HB -0.07 -0.03 0.11 -0.04 2.12 2.09 1x6bA20 VAL 41 HG13 -0.08 0.02 -0.14 -0.04 0.97 0.73 1x6bA20 VAL 41 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 1x6bA20 VAL 42 H -0.22 0.43 0.26 -0.55 8.24 8.17 1x6bA20 VAL 42 HA -0.15 0.01 0.82 -0.75 4.13 4.06 1x6bA20 VAL 42 HB -0.59 0.07 -0.02 -0.04 2.12 1.54 1x6bA20 VAL 42 HG13 -0.18 -0.00 -0.43 -0.04 0.97 0.32 1x6bA20 VAL 42 HG23 -0.21 0.06 -0.29 -0.04 0.95 0.48 1x6bA20 LEU 43 H -0.10 0.56 0.07 -0.55 8.37 8.34 1x6bA20 LEU 43 HA -0.06 0.18 0.77 -0.75 4.35 4.48 1x6bA20 LEU 43 HB2 -0.06 -0.04 0.09 -0.04 1.64 1.60 1x6bA20 LEU 43 HB3 -0.07 -0.03 0.22 -0.04 1.64 1.72 1x6bA20 LEU 43 HG -0.03 0.15 -0.13 -0.04 1.64 1.59 1x6bA20 LEU 43 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1x6bA20 LEU 43 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 1x6bA20 VAL 44 H -0.01 0.53 0.35 -0.55 8.24 8.56 1x6bA20 VAL 44 HA 0.08 0.03 0.55 -0.75 4.13 4.04 1x6bA20 VAL 44 HB 0.05 0.13 0.17 -0.04 2.12 2.43 1x6bA20 VAL 44 HG13 0.04 -0.05 -0.16 -0.04 0.97 0.77 1x6bA20 VAL 44 HG23 0.15 -0.02 -0.10 -0.04 0.95 0.93 1x6bA20 LEU 45 H -0.11 0.78 0.41 -0.55 8.37 8.90 1x6bA20 LEU 45 HA -0.01 0.21 0.95 -0.75 4.35 4.75 1x6bA20 LEU 45 HB2 -0.19 -0.06 -0.10 -0.04 1.64 1.24 1x6bA20 LEU 45 HB3 0.05 -0.00 -0.04 -0.04 1.64 1.61 1x6bA20 LEU 45 HG -0.12 0.12 -0.34 -0.04 1.64 1.26 1x6bA20 LEU 45 HD13 -0.23 -0.02 -0.24 -0.04 0.93 0.39 1x6bA20 LEU 45 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 1x6bA20 GLN 46 H -0.04 0.27 0.19 -0.55 8.47 8.34 1x6bA20 GLN 46 HA 0.06 0.19 0.85 -0.75 4.36 4.70 1x6bA20 GLN 46 HB2 -0.04 -0.04 -0.04 -0.04 2.15 1.98 1x6bA20 GLN 46 HB3 0.08 -0.02 -0.07 -0.04 2.02 1.97 1x6bA20 GLN 46 HG2 0.10 -0.01 0.01 -0.04 2.40 2.46 1x6bA20 GLN 46 HG3 0.06 0.22 0.09 -0.04 2.39 2.73 1x6bA20 GLN 46 HE21 0.09 0.00 -0.26 -0.04 6.97 6.76 1x6bA20 GLN 46 HE22 0.03 0.01 -0.08 -0.04 7.69 7.61 1x6bA20 GLN 47 H 0.10 0.24 0.11 -0.55 8.47 8.37 1x6bA20 GLN 47 HA 0.13 0.09 1.03 -0.75 4.36 4.87 1x6bA20 GLN 47 HB2 0.12 0.03 0.13 -0.04 2.15 2.40 1x6bA20 GLN 47 HB3 0.15 -0.01 -0.03 -0.04 2.02 2.09 1x6bA20 GLN 47 HG2 0.24 -0.01 -0.03 -0.04 2.40 2.56 1x6bA20 GLN 47 HG3 0.12 -0.00 -0.16 -0.04 2.39 2.31 1x6bA20 GLN 47 HE21 0.21 -0.02 -0.06 -0.04 6.97 7.06 1x6bA20 GLN 47 HE22 0.18 0.02 -0.05 -0.04 7.69 7.80 1x6bA20 GLU 48 H 0.33 0.55 0.32 -0.55 8.60 9.26 1x6bA20 GLU 48 HA 0.16 0.16 1.04 -0.75 4.29 4.89 1x6bA20 GLU 48 HB2 0.49 -0.03 -0.08 -0.04 2.09 2.42 1x6bA20 GLU 48 HB3 0.14 -0.04 0.04 -0.04 1.99 2.08 1x6bA20 GLU 48 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.22 1x6bA20 GLU 48 HG3 0.06 0.02 -0.01 -0.04 2.34 2.37 1x6bA20 ASP 49 H 0.09 0.18 0.08 -0.55 8.40 8.20 1x6bA20 ASP 49 HA 0.07 -0.03 0.30 -0.75 4.63 4.22 1x6bA20 ASP 49 HB2 0.05 0.01 0.18 -0.04 2.71 2.91 1x6bA20 ASP 49 HB3 0.04 0.03 0.13 -0.04 2.70 2.86 1x6bA20 GLY 50 H 0.07 0.05 0.14 -0.55 8.43 8.14 1x6bA20 GLY 50 HA2 0.03 -0.05 0.40 -0.51 4.01 3.88 1x6bA20 GLY 50 HA3 0.15 0.20 0.87 -0.51 4.01 4.72 1x6bA20 TRP 51 H 0.26 0.77 0.09 -0.55 7.97 8.55 1x6bA20 TRP 51 HA 0.03 0.04 0.86 -0.75 4.62 4.79 1x6bA20 TRP 51 HB2 -0.15 0.01 -0.06 -0.04 3.23 2.99 1x6bA20 TRP 51 HB3 0.23 0.01 -0.15 -0.04 3.23 3.28 1x6bA20 TRP 51 HD1 -0.07 -0.05 -0.33 -0.04 7.22 6.73 1x6bA20 TRP 51 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.09 1x6bA20 TRP 51 HE3 0.13 -0.02 -0.47 -0.04 7.59 7.18 1x6bA20 TRP 51 HZ2 0.05 0.00 -0.01 -0.04 7.44 7.44 1x6bA20 TRP 51 HZ3 0.06 0.16 0.01 -0.04 7.13 7.33 1x6bA20 TRP 51 HH2 0.23 -0.02 0.01 -0.04 7.19 7.38 1x6bA20 LEU 52 H -0.02 0.47 0.13 -0.55 8.37 8.40 1x6bA20 LEU 52 HA 0.05 0.08 1.16 -0.75 4.35 4.88 1x6bA20 LEU 52 HB2 -1.50 0.13 0.03 -0.04 1.64 0.25 1x6bA20 LEU 52 HB3 -0.33 0.00 0.02 -0.04 1.64 1.29 1x6bA20 LEU 52 HG 0.04 -0.01 -0.13 -0.04 1.64 1.50 1x6bA20 LEU 52 HD13 0.15 0.02 -0.22 -0.04 0.93 0.84 1x6bA20 LEU 52 HD23 -0.10 0.02 -0.05 -0.04 0.89 0.72 1x6bA20 TYR 53 H -0.26 0.85 0.45 -0.55 8.29 8.78 1x6bA20 TYR 53 HA -0.62 0.21 1.13 -0.75 4.56 4.52 1x6bA20 TYR 53 HB2 -3.37 -0.02 0.07 -0.04 3.06 -0.30 1x6bA20 TYR 53 HB3 -0.91 -0.14 0.31 -0.04 2.98 2.20 1x6bA20 TYR 53 HD2 -0.98 -0.10 -0.29 -0.04 7.15 5.75 1x6bA20 TYR 53 HE2 -0.21 0.02 -0.19 -0.04 6.85 6.43 1x6bA20 GLY 54 H -0.65 0.65 0.39 -0.55 8.43 8.28 1x6bA20 GLY 54 HA2 -0.28 0.07 0.64 -0.51 4.01 3.93 1x6bA20 GLY 54 HA3 0.03 -0.05 0.03 -0.51 4.01 3.51 1x6bA20 GLU 55 H -0.14 0.67 0.21 -0.55 8.60 8.79 1x6bA20 GLU 55 HA -0.17 0.30 1.09 -0.75 4.29 4.76 1x6bA20 GLU 55 HB2 -0.15 0.03 -0.14 -0.04 2.09 1.78 1x6bA20 GLU 55 HB3 -0.11 -0.00 0.07 -0.04 1.99 1.91 1x6bA20 GLU 55 HG2 -0.08 0.02 -0.70 -0.04 2.34 1.53 1x6bA20 GLU 55 HG3 -0.07 0.14 -0.25 -0.04 2.34 2.12 1x6bA20 ARG 56 H -0.08 0.76 0.24 -0.55 8.46 8.83 1x6bA20 ARG 56 HA -0.11 0.04 0.59 -0.75 4.34 4.11 1x6bA20 ARG 56 HB2 -0.06 0.09 0.13 -0.04 1.90 2.02 1x6bA20 ARG 56 HB3 -0.05 -0.07 0.29 -0.04 1.80 1.92 1x6bA20 ARG 56 HG2 -0.05 -0.33 -0.06 -0.04 1.67 1.18 1x6bA20 ARG 56 HG3 -0.07 0.16 0.12 -0.04 1.67 1.84 1x6bA20 ARG 56 HD2 -0.05 -0.01 0.06 -0.04 3.22 3.18 1x6bA20 ARG 56 HD3 -0.05 0.05 0.06 -0.04 3.22 3.24 1x6bA20 LEU 57 H -0.08 0.34 0.37 -0.55 8.37 8.45 1x6bA20 LEU 57 HA -0.05 0.13 0.40 -0.75 4.35 4.08 1x6bA20 LEU 57 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.58 1x6bA20 LEU 57 HB3 -0.05 0.04 0.08 -0.04 1.64 1.67 1x6bA20 LEU 57 HG -0.07 -0.04 0.11 -0.04 1.64 1.59 1x6bA20 LEU 57 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1x6bA20 LEU 57 HD23 -0.05 0.03 0.01 -0.04 0.89 0.85 1x6bA20 ARG 58 H -0.06 0.05 -0.23 -0.55 8.46 7.66 1x6bA20 ARG 58 HA -0.04 0.08 0.34 -0.75 4.34 3.96 1x6bA20 ARG 58 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.92 1x6bA20 ARG 58 HB3 -0.04 -0.12 0.11 -0.04 1.80 1.70 1x6bA20 ARG 58 HG2 -0.03 0.03 -0.11 -0.04 1.67 1.52 1x6bA20 ARG 58 HG3 -0.04 0.04 0.04 -0.04 1.67 1.68 1x6bA20 ARG 58 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.08 1x6bA20 ARG 58 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.11 1x6bA20 ASP 59 H -0.04 -0.08 -0.03 -0.55 8.40 7.70 1x6bA20 ASP 59 HA -0.03 0.29 0.96 -0.75 4.63 5.09 1x6bA20 ASP 59 HB2 -0.03 -0.10 0.04 -0.04 2.71 2.58 1x6bA20 ASP 59 HB3 -0.03 0.03 -0.06 -0.04 2.70 2.60 1x6bA20 GLY 60 H -0.04 0.14 0.04 -0.55 8.43 8.02 1x6bA20 GLY 60 HA2 -0.05 0.09 0.16 -0.51 4.01 3.70 1x6bA20 GLY 60 HA3 -0.04 0.13 0.68 -0.51 4.01 4.27 1x6bA20 GLU 61 H -0.04 -0.10 0.10 -0.55 8.60 8.01 1x6bA20 GLU 61 HA -0.02 0.17 0.54 -0.75 4.29 4.22 1x6bA20 GLU 61 HB2 -0.02 -0.10 0.14 -0.04 2.09 2.06 1x6bA20 GLU 61 HB3 -0.01 0.00 -0.07 -0.04 1.99 1.88 1x6bA20 GLU 61 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 1x6bA20 GLU 61 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1x6bA20 THR 62 H -0.02 0.23 0.19 -0.55 8.28 8.13 1x6bA20 THR 62 HA -0.20 0.26 1.23 -0.75 4.39 4.93 1x6bA20 THR 62 HB -0.00 -0.00 0.17 -0.04 4.32 4.44 1x6bA20 THR 62 HG23 -0.31 0.02 -0.14 -0.04 1.22 0.75 1x6bA20 GLY 63 H -0.16 0.33 0.24 -0.55 8.43 8.29 1x6bA20 GLY 63 HA2 0.28 0.25 0.64 -0.51 4.01 4.68 1x6bA20 GLY 63 HA3 0.18 -0.04 0.02 -0.51 4.01 3.66 1x6bA20 TRP 64 H 0.51 0.56 0.39 -0.55 7.97 8.88 1x6bA20 TRP 64 HA 0.35 0.11 0.88 -0.75 4.62 5.20 1x6bA20 TRP 64 HB2 0.05 0.02 0.02 -0.04 3.23 3.28 1x6bA20 TRP 64 HB3 0.19 -0.06 -0.11 -0.04 3.23 3.20 1x6bA20 TRP 64 HD1 -0.01 0.15 0.06 -0.04 7.22 7.37 1x6bA20 TRP 64 HE1 -0.41 0.02 -0.04 -0.04 10.20 9.72 1x6bA20 TRP 64 HE3 0.18 -0.05 -0.50 -0.04 7.59 7.19 1x6bA20 TRP 64 HZ2 -0.27 0.02 -0.07 -0.04 7.44 7.08 1x6bA20 TRP 64 HZ3 0.07 0.10 -0.17 -0.04 7.13 7.09 1x6bA20 TRP 64 HH2 -0.02 -0.02 -0.15 -0.04 7.19 6.95 1x6bA20 PHE 65 H 0.02 0.83 0.44 -0.55 8.34 9.08 1x6bA20 PHE 65 HA -0.13 0.18 1.01 -0.75 4.62 4.93 1x6bA20 PHE 65 HB2 -0.11 0.04 -0.01 -0.04 3.15 3.02 1x6bA20 PHE 65 HB3 0.05 -0.05 -0.13 -0.04 3.06 2.89 1x6bA20 PHE 65 HD2 -0.11 0.14 -0.41 -0.04 7.28 6.86 1x6bA20 PHE 65 HE2 -0.17 -0.05 -0.41 -0.04 7.38 6.71 1x6bA20 PHE 65 HZ -0.22 -0.02 -0.21 -0.04 7.32 6.83 1x6bA20 PRO 66 HA -0.48 0.04 0.65 -0.51 4.44 4.14 1x6bA20 PRO 66 HB2 -0.34 -0.12 0.04 -0.04 2.28 1.82 1x6bA20 PRO 66 HB3 -1.56 0.13 0.15 -0.04 2.02 0.70 1x6bA20 PRO 66 HG2 -1.04 0.03 0.04 -0.04 2.03 1.01 1x6bA20 PRO 66 HG3 -1.34 0.08 0.07 -0.04 2.03 0.80 1x6bA20 PRO 66 HD2 -1.21 0.13 0.21 -0.04 3.68 2.76 1x6bA20 PRO 66 HD3 -1.06 0.23 0.25 -0.04 3.65 3.02 1x6bA20 GLU 67 H -0.14 0.20 0.17 -0.55 8.60 8.29 1x6bA20 GLU 67 HA 0.15 0.15 0.44 -0.75 4.29 4.27 1x6bA20 GLU 67 HB2 0.14 0.06 -0.03 -0.04 2.09 2.22 1x6bA20 GLU 67 HB3 0.15 0.02 0.00 -0.04 1.99 2.12 1x6bA20 GLU 67 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1x6bA20 GLU 67 HG3 -0.05 -0.19 0.16 -0.04 2.34 2.23 1x6bA20 ASP 68 H -0.05 0.07 -0.00 -0.55 8.40 7.87 1x6bA20 ASP 68 HA -0.06 0.11 0.35 -0.75 4.63 4.27 1x6bA20 ASP 68 HB2 -0.05 -0.05 0.12 -0.04 2.71 2.70 1x6bA20 ASP 68 HB3 -0.11 0.05 -0.10 -0.04 2.70 2.50 1x6bA20 PHE 69 H 0.19 0.07 -1.04 -0.55 8.34 7.01 1x6bA20 PHE 69 HA -0.04 0.17 0.81 -0.75 4.62 4.81 1x6bA20 PHE 69 HB2 -0.19 0.12 -0.04 -0.04 3.15 2.99 1x6bA20 PHE 69 HB3 -0.04 0.04 0.12 -0.04 3.06 3.14 1x6bA20 PHE 69 HD2 -0.06 -0.03 -0.17 -0.04 7.28 6.98 1x6bA20 PHE 69 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 1x6bA20 PHE 69 HZ 0.11 -0.00 -0.03 -0.04 7.32 7.36 1x6bA20 ALA 70 H 0.03 1.01 -0.13 -0.55 8.40 8.77 1x6bA20 ALA 70 HA -0.04 0.09 0.57 -0.75 4.34 4.21 1x6bA20 ALA 70 HB3 -0.09 0.01 -0.22 -0.04 1.41 1.07 1x6bA20 ARG 71 H -0.07 0.18 0.02 -0.55 8.46 8.03 1x6bA20 ARG 71 HA 0.06 0.18 0.90 -0.75 4.34 4.72 1x6bA20 ARG 71 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 1x6bA20 ARG 71 HB3 0.02 0.05 -0.07 -0.04 1.80 1.76 1x6bA20 ARG 71 HG2 0.02 0.05 0.03 -0.04 1.67 1.72 1x6bA20 ARG 71 HG3 -0.01 0.00 -0.35 -0.04 1.67 1.27 1x6bA20 ARG 71 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1x6bA20 ARG 71 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1x6bA20 PHE 72 H 0.27 0.17 0.02 -0.55 8.34 8.24 1x6bA20 PHE 72 HA 0.02 0.00 0.31 -0.75 4.62 4.20 1x6bA20 PHE 72 HB2 0.02 0.01 0.12 -0.04 3.15 3.25 1x6bA20 PHE 72 HB3 0.02 0.01 -0.07 -0.04 3.06 2.98 1x6bA20 PHE 72 HD2 0.04 0.02 -0.14 -0.04 7.28 7.16 1x6bA20 PHE 72 HE2 0.05 0.01 -0.09 -0.04 7.38 7.31 1x6bA20 PHE 72 HZ 0.06 -0.00 -0.09 -0.04 7.32 7.24 1x6bA20 ILE 73 H 0.00 0.34 0.47 -0.55 8.25 8.51 1x6bA20 ILE 73 HA 0.04 0.05 0.47 -0.75 4.18 3.98 1x6bA20 ILE 73 HB 0.01 0.08 0.30 -0.04 1.89 2.23 1x6bA20 ILE 73 HG12 -0.02 -0.01 0.11 -0.04 1.49 1.52 1x6bA20 ILE 73 HG13 -0.04 -0.01 0.32 -0.04 1.21 1.44 1x6bA20 ILE 73 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 1x6bA20 ILE 73 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.68 1x6bA20 SER 74 H 0.11 0.15 -0.02 -0.55 8.46 8.15 1x6bA20 SER 74 HA 0.07 0.19 0.75 -0.75 4.49 4.75 1x6bA20 SER 74 HB2 0.04 -0.06 -0.02 -0.04 3.95 3.87 1x6bA20 SER 74 HB3 0.05 0.01 0.03 -0.04 3.93 3.98 1x6bA20 GLY 75 H 0.07 0.25 -0.07 -0.55 8.43 8.13 1x6bA20 GLY 75 HA2 0.09 0.13 0.75 -0.51 4.01 4.48 1x6bA20 GLY 75 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 1x6bA20 PRO 76 HA -0.06 0.14 0.50 -0.51 4.44 4.52 1x6bA20 PRO 76 HB2 -0.07 0.05 -0.02 -0.04 2.28 2.19 1x6bA20 PRO 76 HB3 -0.12 0.04 0.07 -0.04 2.02 1.97 1x6bA20 PRO 76 HG2 -0.11 0.05 -0.02 -0.04 2.03 1.92 1x6bA20 PRO 76 HG3 -0.26 0.03 0.03 -0.04 2.03 1.78 1x6bA20 PRO 76 HD2 -0.07 0.08 0.12 -0.04 3.68 3.77 1x6bA20 PRO 76 HD3 -0.40 0.09 0.13 -0.04 3.65 3.42 1x6bA20 SER 77 H -0.03 0.22 0.11 -0.55 8.46 8.22 1x6bA20 SER 77 HA -0.01 0.13 0.91 -0.75 4.49 4.77 1x6bA20 SER 77 HB2 -0.01 0.05 -0.06 -0.04 3.95 3.89 1x6bA20 SER 77 HB3 -0.01 0.05 -0.13 -0.04 3.93 3.81 1x6bA20 SER 78 H -0.01 0.06 0.08 -0.55 8.46 8.05 1x6bA20 SER 78 HA -0.01 0.19 0.82 -0.75 4.49 4.74 1x6bA20 SER 78 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1x6bA20 SER 78 HB3 -0.01 -0.07 0.10 -0.04 3.93 3.92 1x6bA20 GLY 79 H -0.00 -0.01 0.04 -0.55 8.43 7.91 1x6bA20 GLY 79 HA2 -0.00 0.10 0.16 -0.51 4.01 3.76 1x6bA20 GLY 79 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73