============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 9.496 -7.088 -5.010 -99.200 -91.000 HIS 9 0.900 7.149 -1.991 -4.877 -99.200 -91.000 HIS 19 0.900 9.527 8.363 -1.002 -99.200 -91.000 TYR 30 0.840 3.708 13.817 -5.760 -99.200 -91.000 PHE 32 1.000 -4.646 6.088 -4.520 -99.200 -91.000 HIS 39 0.900 1.627 -2.834 -8.442 -99.200 -91.000 HIS 49 0.900 -6.430 -5.071 -2.944 -99.200 -91.000 HIS 52 0.900 -10.497 -1.916 2.111 -99.200 -91.000 HIS 62 0.900 -0.803 -4.218 0.297 -99.200 -91.000 HIS 65 0.900 9.833 3.691 3.654 -99.200 -91.000 HIS 79 0.900 -12.563 -3.041 8.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3vA8 ALA 1 HA 0.01 -0.06 0.12 -0.75 4.34 3.66 2k3vA8 ALA 1 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2k3vA8 ASP 2 H 0.02 0.12 -0.09 -0.55 8.40 7.90 2k3vA8 ASP 2 HA 0.01 0.05 0.38 -0.75 4.63 4.31 2k3vA8 ASP 2 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 2k3vA8 ASP 2 HB3 0.01 0.26 0.03 -0.04 2.70 2.96 2k3vA8 GLU 3 H 0.02 0.24 0.13 -0.55 8.60 8.45 2k3vA8 GLU 3 HA 0.04 0.22 1.03 -0.75 4.29 4.83 2k3vA8 GLU 3 HB2 0.07 -0.04 0.06 -0.04 2.09 2.14 2k3vA8 GLU 3 HB3 0.05 0.05 -0.07 -0.04 1.99 1.98 2k3vA8 GLU 3 HG2 0.05 -0.05 0.16 -0.04 2.34 2.46 2k3vA8 GLU 3 HG3 0.14 -0.02 -0.04 -0.04 2.34 2.38 2k3vA8 THR 4 H 0.06 0.13 0.17 -0.55 8.28 8.09 2k3vA8 THR 4 HA 0.04 0.38 0.66 -0.75 4.39 4.72 2k3vA8 THR 4 HB 0.06 0.14 0.26 -0.04 4.32 4.74 2k3vA8 THR 4 HG23 0.06 0.07 0.06 -0.04 1.22 1.37 2k3vA8 LEU 5 H 0.04 0.49 0.17 -0.55 8.37 8.52 2k3vA8 LEU 5 HA 0.14 0.09 0.51 -0.75 4.35 4.33 2k3vA8 LEU 5 HB2 0.04 0.07 -0.03 -0.04 1.64 1.68 2k3vA8 LEU 5 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2k3vA8 LEU 5 HG 0.26 -0.02 0.03 -0.04 1.64 1.87 2k3vA8 LEU 5 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.79 2k3vA8 LEU 5 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2k3vA8 ALA 6 H -0.02 0.31 -0.04 -0.55 8.40 8.10 2k3vA8 ALA 6 HA -0.04 0.09 0.31 -0.75 4.34 3.95 2k3vA8 ALA 6 HB3 -0.26 0.01 -0.07 -0.04 1.41 1.04 2k3vA8 GLU 7 H 0.09 0.08 -0.76 -0.55 8.60 7.47 2k3vA8 GLU 7 HA 0.08 0.09 0.47 -0.75 4.29 4.17 2k3vA8 GLU 7 HB2 0.09 0.18 0.06 -0.04 2.09 2.38 2k3vA8 GLU 7 HB3 0.08 0.05 -0.05 -0.04 1.99 2.03 2k3vA8 GLU 7 HG2 0.09 -0.08 -0.07 -0.04 2.34 2.25 2k3vA8 GLU 7 HG3 0.07 -0.00 0.05 -0.04 2.34 2.42 2k3vA8 PHE 8 H 0.23 0.52 -0.02 -0.55 8.34 8.53 2k3vA8 PHE 8 HA -0.02 0.04 0.32 -0.75 4.62 4.20 2k3vA8 PHE 8 HB2 -0.01 0.03 0.12 -0.04 3.15 3.25 2k3vA8 PHE 8 HB3 0.01 0.09 0.18 -0.04 3.06 3.29 2k3vA8 PHE 8 HD2 -0.23 -0.00 -0.06 -0.04 7.28 6.95 2k3vA8 PHE 8 HE2 -0.15 0.01 -0.04 -0.04 7.38 7.16 2k3vA8 PHE 8 HZ -0.09 0.02 -0.02 -0.04 7.32 7.18 2k3vA8 HIS 9 H 0.25 0.39 -0.47 -0.55 8.41 8.03 2k3vA8 HIS 9 HA -0.19 0.12 0.45 -0.75 4.63 4.25 2k3vA8 HIS 9 HB2 0.00 0.03 0.02 -0.04 3.26 3.28 2k3vA8 HIS 9 HB3 -0.03 -0.01 -0.07 -0.04 3.20 3.04 2k3vA8 HIS 9 HD2 0.02 0.04 -0.03 -0.04 6.97 6.96 2k3vA8 HIS 9 HE1 0.14 -0.04 -0.05 -0.04 7.75 7.75 2k3vA8 VAL 10 H 0.06 0.28 -0.32 -0.55 8.24 7.71 2k3vA8 VAL 10 HA 0.02 -0.02 0.43 -0.75 4.13 3.80 2k3vA8 VAL 10 HB 0.04 0.16 0.29 -0.04 2.12 2.57 2k3vA8 VAL 10 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.73 2k3vA8 VAL 10 HG23 0.06 -0.04 -0.12 -0.04 0.95 0.82 2k3vA8 GLU 11 H -0.04 0.58 -0.06 -0.55 8.60 8.54 2k3vA8 GLU 11 HA -0.04 0.01 0.27 -0.75 4.29 3.78 2k3vA8 GLU 11 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 2k3vA8 GLU 11 HB3 -0.13 0.11 -0.03 -0.04 1.99 1.90 2k3vA8 GLU 11 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 2k3vA8 GLU 11 HG3 -0.06 0.03 0.06 -0.04 2.34 2.33 2k3vA8 MET 12 H -0.16 0.14 -1.22 -0.55 8.47 6.68 2k3vA8 MET 12 HA -0.14 0.13 0.79 -0.75 4.52 4.53 2k3vA8 MET 12 HB2 -0.41 0.12 0.13 -0.04 2.15 1.95 2k3vA8 MET 12 HB3 -0.20 -0.05 0.17 -0.04 2.03 1.90 2k3vA8 MET 12 HG2 -0.19 -0.01 0.10 -0.04 2.63 2.48 2k3vA8 MET 12 HG3 -0.35 -0.01 -0.04 -0.04 2.56 2.12 2k3vA8 MET 12 HE3 -0.81 0.02 -0.03 -0.04 2.10 1.24 2k3vA8 GLY 13 H -0.06 0.72 -0.33 -0.55 8.43 8.22 2k3vA8 GLY 13 HA2 -0.03 -0.02 0.39 -0.51 4.01 3.84 2k3vA8 GLY 13 HA3 -0.03 -0.01 0.47 -0.51 4.01 3.93 2k3vA8 GLY 14 H -0.00 0.29 0.27 -0.55 8.43 8.44 2k3vA8 GLY 14 HA2 0.01 0.09 0.35 -0.51 4.01 3.96 2k3vA8 GLY 14 HA3 0.01 0.08 0.64 -0.51 4.01 4.23 2k3vA8 CYS 15 H 0.05 0.24 0.18 -0.55 8.50 8.42 2k3vA8 CYS 15 HA 0.10 0.15 0.53 -0.75 4.58 4.60 2k3vA8 CYS 15 HB2 0.08 0.03 0.09 -0.04 2.97 3.13 2k3vA8 CYS 15 HB3 0.17 0.01 0.08 -0.04 2.97 3.20 2k3vA8 GLU 16 H 0.04 0.11 -0.23 -0.55 8.60 7.97 2k3vA8 GLU 16 HA 0.08 0.23 0.68 -0.75 4.29 4.53 2k3vA8 GLU 16 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 2k3vA8 GLU 16 HB3 0.03 0.06 0.21 -0.04 1.99 2.24 2k3vA8 GLU 16 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 2k3vA8 GLU 16 HG3 0.07 -0.07 -0.05 -0.04 2.34 2.24 2k3vA8 ASN 17 H -0.01 0.25 -0.90 -0.55 8.53 7.32 2k3vA8 ASN 17 HA -0.03 0.13 0.37 -0.75 4.76 4.47 2k3vA8 ASN 17 HB2 -0.01 0.18 0.06 -0.04 2.88 3.07 2k3vA8 ASN 17 HB3 -0.05 -0.06 -0.09 -0.04 2.79 2.54 2k3vA8 ASN 17 HD21 -0.06 -0.03 -0.19 -0.04 7.03 6.70 2k3vA8 ASN 17 HD22 0.03 -0.00 -0.00 -0.04 7.74 7.73 2k3vA8 CYS 18 H -0.18 0.17 -0.24 -0.55 8.50 7.71 2k3vA8 CYS 18 HA -0.17 0.22 0.63 -0.75 4.58 4.50 2k3vA8 CYS 18 HB2 -0.46 -0.04 0.04 -0.04 2.97 2.48 2k3vA8 CYS 18 HB3 -0.21 -0.03 0.13 -0.04 2.97 2.82 2k3vA8 HIS 19 H -0.04 0.17 -0.21 -0.55 8.41 7.80 2k3vA8 HIS 19 HA 0.03 0.13 0.78 -0.75 4.63 4.80 2k3vA8 HIS 19 HB2 0.03 0.23 0.06 -0.04 3.26 3.55 2k3vA8 HIS 19 HB3 0.04 -0.12 -0.11 -0.04 3.20 2.97 2k3vA8 HIS 19 HD2 0.09 0.02 0.01 -0.04 6.97 7.05 2k3vA8 HIS 19 HE1 0.10 -0.05 0.02 -0.04 7.75 7.78 2k3vA8 ALA 20 H 0.19 0.24 -0.02 -0.55 8.40 8.26 2k3vA8 ALA 20 HA 0.09 0.16 0.71 -0.75 4.34 4.55 2k3vA8 ALA 20 HB3 0.20 0.04 0.03 -0.04 1.41 1.63 2k3vA8 ASP 21 H 0.06 0.21 0.15 -0.55 8.40 8.27 2k3vA8 ASP 21 HA 0.04 0.03 0.29 -0.75 4.63 4.23 2k3vA8 ASP 21 HB2 0.04 -0.06 -0.17 -0.04 2.71 2.48 2k3vA8 ASP 21 HB3 0.04 0.12 0.05 -0.04 2.70 2.86 2k3vA8 GLY 22 H 0.08 0.03 -0.72 -0.55 8.43 7.28 2k3vA8 GLY 22 HA2 0.04 -0.06 0.08 -0.51 4.01 3.57 2k3vA8 GLY 22 HA3 0.02 0.04 0.27 -0.51 4.01 3.83 2k3vA8 GLU 23 H 0.07 -0.03 -0.35 -0.55 8.60 7.74 2k3vA8 GLU 23 HA -0.02 0.19 0.75 -0.75 4.29 4.46 2k3vA8 GLU 23 HB2 0.02 0.13 -0.24 -0.04 2.09 1.96 2k3vA8 GLU 23 HB3 0.06 -0.05 0.08 -0.04 1.99 2.05 2k3vA8 GLU 23 HG2 0.02 -0.10 -0.04 -0.04 2.34 2.18 2k3vA8 GLU 23 HG3 0.02 0.07 -0.13 -0.04 2.34 2.25 2k3vA8 PRO 24 HA 0.16 -0.06 0.44 -0.51 4.44 4.47 2k3vA8 PRO 24 HB2 -0.04 0.09 0.05 -0.04 2.28 2.34 2k3vA8 PRO 24 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 2k3vA8 PRO 24 HG2 -0.23 0.07 0.02 -0.04 2.03 1.85 2k3vA8 PRO 24 HG3 -0.87 -0.01 0.03 -0.04 2.03 1.14 2k3vA8 PRO 24 HD2 -0.10 0.20 0.05 -0.04 3.68 3.79 2k3vA8 PRO 24 HD3 -0.20 0.04 -0.30 -0.04 3.65 3.15 2k3vA8 SER 25 H 0.24 0.01 0.23 -0.55 8.46 8.39 2k3vA8 SER 25 HA 0.13 0.19 0.39 -0.75 4.49 4.44 2k3vA8 SER 25 HB2 0.38 0.06 0.17 -0.04 3.95 4.52 2k3vA8 SER 25 HB3 0.19 -0.31 0.04 -0.04 3.93 3.81 2k3vA8 LYS 26 H 0.05 0.13 0.11 -0.55 8.42 8.16 2k3vA8 LYS 26 HA 0.04 0.28 0.85 -0.75 4.32 4.74 2k3vA8 LYS 26 HB2 0.01 0.04 0.18 -0.04 1.87 2.06 2k3vA8 LYS 26 HB3 0.02 0.10 0.01 -0.04 1.79 1.88 2k3vA8 LYS 26 HG2 0.01 -0.12 0.02 -0.04 1.46 1.33 2k3vA8 LYS 26 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 2k3vA8 LYS 26 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 2k3vA8 LYS 26 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 2k3vA8 LYS 26 HE2 -0.02 0.04 0.00 -0.04 2.99 2.97 2k3vA8 LYS 26 HE3 -0.03 -0.09 0.02 -0.04 2.99 2.85 2k3vA8 ASP 27 H 0.08 -0.07 -0.36 -0.55 8.40 7.51 2k3vA8 ASP 27 HA 0.04 0.33 0.86 -0.75 4.63 5.11 2k3vA8 ASP 27 HB2 0.06 -0.04 0.04 -0.04 2.71 2.72 2k3vA8 ASP 27 HB3 0.04 0.20 0.00 -0.04 2.70 2.90 2k3vA8 GLY 28 H 0.12 -0.01 0.06 -0.55 8.43 8.06 2k3vA8 GLY 28 HA2 0.10 0.07 0.35 -0.51 4.01 4.02 2k3vA8 GLY 28 HA3 0.07 0.35 0.83 -0.51 4.01 4.76 2k3vA8 ALA 29 H 0.11 0.25 -0.09 -0.55 8.40 8.13 2k3vA8 ALA 29 HA 0.26 0.11 0.36 -0.75 4.34 4.31 2k3vA8 ALA 29 HB3 0.14 0.07 0.06 -0.04 1.41 1.63 2k3vA8 TYR 30 H 0.23 0.01 -0.11 -0.55 8.29 7.87 2k3vA8 TYR 30 HA 0.03 0.15 0.33 -0.75 4.56 4.31 2k3vA8 TYR 30 HB2 0.04 0.02 0.12 -0.04 3.06 3.20 2k3vA8 TYR 30 HB3 0.05 -0.14 0.07 -0.04 2.98 2.92 2k3vA8 TYR 30 HD2 0.03 -0.05 0.05 -0.04 7.15 7.14 2k3vA8 TYR 30 HE2 0.02 0.04 -0.01 -0.04 6.85 6.87 2k3vA8 GLU 31 H 0.13 0.01 -0.41 -0.55 8.60 7.79 2k3vA8 GLU 31 HA -0.15 0.14 0.53 -0.75 4.29 4.05 2k3vA8 GLU 31 HB2 0.09 -0.04 0.21 -0.04 2.09 2.30 2k3vA8 GLU 31 HB3 0.04 -0.03 0.03 -0.04 1.99 2.00 2k3vA8 GLU 31 HG2 0.06 -0.09 0.12 -0.04 2.34 2.39 2k3vA8 GLU 31 HG3 0.10 -0.00 0.09 -0.04 2.34 2.49 2k3vA8 PHE 32 H 0.20 0.56 0.12 -0.55 8.34 8.68 2k3vA8 PHE 32 HA -0.01 -0.12 0.38 -0.75 4.62 4.11 2k3vA8 PHE 32 HB2 0.01 -0.14 0.13 -0.04 3.15 3.12 2k3vA8 PHE 32 HB3 0.02 0.22 0.20 -0.04 3.06 3.46 2k3vA8 PHE 32 HD2 0.02 -0.04 0.10 -0.04 7.28 7.31 2k3vA8 PHE 32 HE2 0.03 0.04 0.03 -0.04 7.38 7.44 2k3vA8 PHE 32 HZ 0.03 -0.06 0.03 -0.04 7.32 7.28 2k3vA8 GLU 33 H -0.05 0.28 -0.86 -0.55 8.60 7.43 2k3vA8 GLU 33 HA -0.37 0.05 0.38 -0.75 4.29 3.59 2k3vA8 GLU 33 HB2 -0.09 0.17 0.11 -0.04 2.09 2.24 2k3vA8 GLU 33 HB3 -0.13 0.01 -0.05 -0.04 1.99 1.78 2k3vA8 GLU 33 HG2 -0.23 -0.03 -0.02 -0.04 2.34 2.01 2k3vA8 GLU 33 HG3 -0.04 -0.06 -0.04 -0.04 2.34 2.16 2k3vA8 GLN 34 H -0.15 0.38 0.08 -0.55 8.47 8.24 2k3vA8 GLN 34 HA -0.11 0.03 0.38 -0.75 4.36 3.91 2k3vA8 GLN 34 HB2 -0.11 0.04 0.21 -0.04 2.15 2.24 2k3vA8 GLN 34 HB3 -0.11 0.08 0.14 -0.04 2.02 2.09 2k3vA8 GLN 34 HG2 -0.29 0.05 0.19 -0.04 2.40 2.30 2k3vA8 GLN 34 HG3 -0.20 -0.11 0.04 -0.04 2.39 2.07 2k3vA8 GLN 34 HE21 -0.57 0.02 -0.02 -0.04 6.97 6.36 2k3vA8 GLN 34 HE22 -0.20 -0.01 -0.05 -0.04 7.69 7.39 2k3vA8 CYS 35 H -0.01 0.24 -0.52 -0.55 8.50 7.67 2k3vA8 CYS 35 HA 0.08 0.06 0.60 -0.75 4.58 4.57 2k3vA8 CYS 35 HB2 0.16 0.04 0.26 -0.04 2.97 3.40 2k3vA8 CYS 35 HB3 0.08 -0.04 0.15 -0.04 2.97 3.12 2k3vA8 GLN 36 H -0.02 0.47 -0.71 -0.55 8.47 7.66 2k3vA8 GLN 36 HA 0.01 0.08 0.68 -0.75 4.36 4.38 2k3vA8 GLN 36 HB2 -0.20 0.12 -0.10 -0.04 2.15 1.94 2k3vA8 GLN 36 HB3 -0.11 -0.04 0.24 -0.04 2.02 2.07 2k3vA8 GLN 36 HG2 -0.06 -0.10 -0.10 -0.04 2.40 2.10 2k3vA8 GLN 36 HG3 -0.05 0.23 0.07 -0.04 2.39 2.60 2k3vA8 GLN 36 HE21 -0.73 0.25 -0.06 -0.04 6.97 6.40 2k3vA8 GLN 36 HE22 -0.89 -0.11 -0.07 -0.04 7.69 6.58 2k3vA8 SER 37 H 0.02 -0.18 -0.05 -0.55 8.46 7.70 2k3vA8 SER 37 HA -0.02 0.15 0.47 -0.75 4.49 4.33 2k3vA8 SER 37 HB2 -0.04 0.03 -0.12 -0.04 3.95 3.78 2k3vA8 SER 37 HB3 -0.04 0.02 0.05 -0.04 3.93 3.92 2k3vA8 CYS 38 H -0.07 0.21 0.16 -0.55 8.50 8.25 2k3vA8 CYS 38 HA -0.11 0.15 0.47 -0.75 4.58 4.34 2k3vA8 CYS 38 HB2 -0.35 -0.01 0.04 -0.04 2.97 2.61 2k3vA8 CYS 38 HB3 -0.19 0.04 0.16 -0.04 2.97 2.94 2k3vA8 HIS 39 H 0.00 -0.33 -0.55 -0.55 8.41 6.98 2k3vA8 HIS 39 HA 0.00 0.27 0.92 -0.75 4.63 5.06 2k3vA8 HIS 39 HB2 0.02 -0.07 0.05 -0.04 3.26 3.22 2k3vA8 HIS 39 HB3 0.01 0.05 -0.01 -0.04 3.20 3.20 2k3vA8 HIS 39 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.90 2k3vA8 HIS 39 HE1 0.07 0.00 -0.04 -0.04 7.75 7.74 2k3vA8 GLY 40 H 0.14 0.25 0.08 -0.55 8.43 8.35 2k3vA8 GLY 40 HA2 0.03 0.07 0.19 -0.51 4.01 3.79 2k3vA8 GLY 40 HA3 0.05 0.20 0.59 -0.51 4.01 4.33 2k3vA8 SER 41 H 0.04 0.21 0.12 -0.55 8.46 8.28 2k3vA8 SER 41 HA 0.10 0.28 0.97 -0.75 4.49 5.09 2k3vA8 SER 41 HB2 0.05 -0.02 0.01 -0.04 3.95 3.95 2k3vA8 SER 41 HB3 0.08 -0.01 0.10 -0.04 3.93 4.06 2k3vA8 LEU 42 H 0.19 0.22 0.17 -0.55 8.37 8.40 2k3vA8 LEU 42 HA 0.12 0.06 0.30 -0.75 4.35 4.08 2k3vA8 LEU 42 HB2 0.14 -0.04 0.14 -0.04 1.64 1.84 2k3vA8 LEU 42 HB3 0.17 0.26 0.05 -0.04 1.64 2.08 2k3vA8 LEU 42 HG 0.21 -0.01 0.12 -0.04 1.64 1.92 2k3vA8 LEU 42 HD13 0.03 0.00 0.06 -0.04 0.93 0.98 2k3vA8 LEU 42 HD23 0.22 0.01 0.03 -0.04 0.89 1.11 2k3vA8 ALA 43 H 0.10 0.03 -0.30 -0.55 8.40 7.68 2k3vA8 ALA 43 HA 0.06 0.13 0.40 -0.75 4.34 4.17 2k3vA8 ALA 43 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2k3vA8 GLU 44 H 0.06 0.51 -0.80 -0.55 8.60 7.81 2k3vA8 GLU 44 HA 0.03 0.22 0.91 -0.75 4.29 4.70 2k3vA8 GLU 44 HB2 0.03 -0.14 0.11 -0.04 2.09 2.06 2k3vA8 GLU 44 HB3 0.02 0.00 0.20 -0.04 1.99 2.18 2k3vA8 GLU 44 HG2 0.02 0.07 0.04 -0.04 2.34 2.43 2k3vA8 GLU 44 HG3 0.03 -0.06 -0.17 -0.04 2.34 2.10 2k3vA8 MET 45 H 0.05 0.42 -0.25 -0.55 8.47 8.15 2k3vA8 MET 45 HA 0.00 0.22 0.94 -0.75 4.52 4.92 2k3vA8 MET 45 HB2 0.09 0.09 0.10 -0.04 2.15 2.38 2k3vA8 MET 45 HB3 -0.10 -0.22 0.18 -0.04 2.03 1.84 2k3vA8 MET 45 HG2 -0.04 0.11 -0.28 -0.04 2.63 2.39 2k3vA8 MET 45 HG3 0.03 0.13 -0.30 -0.04 2.56 2.37 2k3vA8 MET 45 HE3 0.01 -0.03 -0.35 -0.04 2.10 1.69 2k3vA8 ASP 46 H 0.03 0.08 0.15 -0.55 8.40 8.11 2k3vA8 ASP 46 HA 0.04 0.18 0.35 -0.75 4.63 4.45 2k3vA8 ASP 46 HB2 0.16 -0.28 0.09 -0.04 2.71 2.63 2k3vA8 ASP 46 HB3 0.07 0.06 0.21 -0.04 2.70 2.99 2k3vA8 ASP 47 H 0.04 0.19 0.19 -0.55 8.40 8.27 2k3vA8 ASP 47 HA 0.02 0.22 0.56 -0.75 4.63 4.68 2k3vA8 ASP 47 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 2k3vA8 ASP 47 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 2k3vA8 ASN 48 H 0.09 -0.09 -0.56 -0.55 8.53 7.42 2k3vA8 ASN 48 HA -0.04 0.27 0.76 -0.75 4.76 4.99 2k3vA8 ASN 48 HB2 0.09 -0.01 -0.04 -0.04 2.88 2.88 2k3vA8 ASN 48 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 2k3vA8 ASN 48 HD21 0.05 0.04 0.02 -0.04 7.03 7.10 2k3vA8 ASN 48 HD22 0.04 -0.01 0.03 -0.04 7.74 7.76 2k3vA8 HIS 49 H 0.20 0.09 -0.22 -0.55 8.41 7.93 2k3vA8 HIS 49 HA 0.15 0.18 0.71 -0.75 4.63 4.92 2k3vA8 HIS 49 HB2 0.06 -0.00 0.07 -0.04 3.26 3.34 2k3vA8 HIS 49 HB3 0.07 -0.02 0.05 -0.04 3.20 3.26 2k3vA8 HIS 49 HD2 0.08 -0.01 -0.00 -0.04 6.97 7.00 2k3vA8 HIS 49 HE1 0.09 0.03 -0.04 -0.04 7.75 7.79 2k3vA8 LYS 50 H 0.09 0.23 -0.14 -0.55 8.42 8.05 2k3vA8 LYS 50 HA 0.07 0.04 0.20 -0.75 4.32 3.88 2k3vA8 LYS 50 HB2 0.02 -0.07 0.15 -0.04 1.87 1.93 2k3vA8 LYS 50 HB3 0.01 0.00 -0.03 -0.04 1.79 1.74 2k3vA8 LYS 50 HG2 0.04 -0.12 0.07 -0.04 1.46 1.42 2k3vA8 LYS 50 HG3 0.06 0.18 0.03 -0.04 1.46 1.69 2k3vA8 LYS 50 HD2 0.02 -0.08 0.00 -0.04 1.69 1.59 2k3vA8 LYS 50 HD3 0.03 0.06 0.01 -0.04 1.68 1.74 2k3vA8 LYS 50 HE2 0.03 0.08 -0.05 -0.04 2.99 3.01 2k3vA8 LYS 50 HE3 0.04 0.12 -0.37 -0.04 2.99 2.74 2k3vA8 PRO 51 HA -0.07 0.04 0.23 -0.51 4.44 4.12 2k3vA8 PRO 51 HB2 -0.45 0.01 -0.15 -0.04 2.28 1.66 2k3vA8 PRO 51 HB3 -0.19 0.00 0.00 -0.04 2.02 1.80 2k3vA8 PRO 51 HG2 -0.15 0.04 0.03 -0.04 2.03 1.91 2k3vA8 PRO 51 HG3 -0.09 -0.00 0.10 -0.04 2.03 2.00 2k3vA8 PRO 51 HD2 -0.02 -0.24 -0.45 -0.04 3.68 2.92 2k3vA8 PRO 51 HD3 -0.03 0.09 0.07 -0.04 3.65 3.74 2k3vA8 HIS 52 H -0.12 0.01 -0.91 -0.55 8.41 6.85 2k3vA8 HIS 52 HA -0.01 0.07 0.42 -0.75 4.63 4.34 2k3vA8 HIS 52 HB2 -0.04 0.07 0.04 -0.04 3.26 3.28 2k3vA8 HIS 52 HB3 -0.06 -0.13 -0.02 -0.04 3.20 2.95 2k3vA8 HIS 52 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 2k3vA8 HIS 52 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 2k3vA8 ASP 53 H 0.11 0.63 0.07 -0.55 8.40 8.66 2k3vA8 ASP 53 HA 0.08 -0.23 0.35 -0.75 4.63 4.08 2k3vA8 ASP 53 HB2 0.10 -0.05 -0.13 -0.04 2.71 2.58 2k3vA8 ASP 53 HB3 0.06 0.23 0.06 -0.04 2.70 3.02 2k3vA8 GLY 54 H -0.00 -0.12 0.12 -0.55 8.43 7.88 2k3vA8 GLY 54 HA2 0.05 -0.12 0.31 -0.51 4.01 3.73 2k3vA8 GLY 54 HA3 0.05 0.14 0.72 -0.51 4.01 4.41 2k3vA8 LEU 55 H -0.07 -0.15 -0.01 -0.55 8.37 7.60 2k3vA8 LEU 55 HA -0.00 0.10 0.62 -0.75 4.35 4.31 2k3vA8 LEU 55 HB2 0.06 0.10 0.03 -0.04 1.64 1.78 2k3vA8 LEU 55 HB3 0.03 -0.10 -0.00 -0.04 1.64 1.54 2k3vA8 LEU 55 HG 0.03 0.31 -0.27 -0.04 1.64 1.68 2k3vA8 LEU 55 HD13 0.06 0.02 -0.00 -0.04 0.93 0.97 2k3vA8 LEU 55 HD23 0.02 -0.03 0.14 -0.04 0.89 0.97 2k3vA8 LEU 56 H -0.08 0.26 0.11 -0.55 8.37 8.11 2k3vA8 LEU 56 HA -0.12 0.15 0.93 -0.75 4.35 4.56 2k3vA8 LEU 56 HB2 -0.13 -0.00 0.04 -0.04 1.64 1.51 2k3vA8 LEU 56 HB3 -0.10 0.04 -0.14 -0.04 1.64 1.39 2k3vA8 LEU 56 HG -0.21 0.01 -0.12 -0.04 1.64 1.28 2k3vA8 LEU 56 HD13 -0.23 0.02 -0.20 -0.04 0.93 0.48 2k3vA8 LEU 56 HD23 -0.32 -0.01 -0.05 -0.04 0.89 0.47 2k3vA8 MET 57 H -0.16 0.12 0.09 -0.55 8.47 7.97 2k3vA8 MET 57 HA -0.56 0.12 0.38 -0.75 4.52 3.70 2k3vA8 MET 57 HB2 -0.09 0.00 0.05 -0.04 2.15 2.07 2k3vA8 MET 57 HB3 -0.07 -0.10 0.08 -0.04 2.03 1.89 2k3vA8 MET 57 HG2 0.03 0.00 -0.07 -0.04 2.63 2.55 2k3vA8 MET 57 HG3 -0.35 0.06 0.00 -0.04 2.56 2.23 2k3vA8 MET 57 HE3 -0.04 0.02 -0.12 -0.04 2.10 1.91 2k3vA8 CYS 58 H -0.08 0.15 0.16 -0.55 8.50 8.19 2k3vA8 CYS 58 HA 0.00 0.18 0.41 -0.75 4.58 4.41 2k3vA8 CYS 58 HB2 0.06 -0.12 0.19 -0.04 2.97 3.05 2k3vA8 CYS 58 HB3 0.14 0.07 0.08 -0.04 2.97 3.21 2k3vA8 ALA 59 H 0.01 0.13 -0.01 -0.55 8.40 7.99 2k3vA8 ALA 59 HA 0.02 0.24 -0.01 -0.75 4.34 3.83 2k3vA8 ALA 59 HB3 -0.00 0.00 -0.01 -0.04 1.41 1.36 2k3vA8 ASP 60 H -0.05 -0.07 -0.65 -0.55 8.40 7.08 2k3vA8 ASP 60 HA -0.05 -0.00 0.18 -0.75 4.63 4.00 2k3vA8 ASP 60 HB2 -0.11 -0.08 -0.12 -0.04 2.71 2.37 2k3vA8 ASP 60 HB3 -0.13 0.11 -0.19 -0.04 2.70 2.44 2k3vA8 CYS 61 H -0.13 0.94 -0.57 -0.55 8.50 8.19 2k3vA8 CYS 61 HA -0.18 0.14 0.93 -0.75 4.58 4.71 2k3vA8 CYS 61 HB2 -0.30 0.09 0.10 -0.04 2.97 2.82 2k3vA8 CYS 61 HB3 -0.54 -0.07 -0.04 -0.04 2.97 2.29 2k3vA8 HIS 62 H -0.12 0.47 -0.05 -0.55 8.41 8.17 2k3vA8 HIS 62 HA -0.03 0.14 0.56 -0.75 4.63 4.55 2k3vA8 HIS 62 HB2 -0.03 -0.12 -0.07 -0.04 3.26 3.00 2k3vA8 HIS 62 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.14 2k3vA8 HIS 62 HD2 0.01 -0.07 -0.02 -0.04 6.97 6.84 2k3vA8 HIS 62 HE1 0.05 0.05 -0.01 -0.04 7.75 7.79 2k3vA8 ALA 63 H -0.01 0.52 -0.51 -0.55 8.40 7.84 2k3vA8 ALA 63 HA 0.01 0.03 0.19 -0.75 4.34 3.82 2k3vA8 ALA 63 HB3 0.01 -0.01 -0.00 -0.04 1.41 1.36 2k3vA8 PRO 64 HA -0.03 -0.01 0.47 -0.51 4.44 4.36 2k3vA8 PRO 64 HB2 -0.32 0.01 0.09 -0.04 2.28 2.02 2k3vA8 PRO 64 HB3 -0.16 -0.01 0.06 -0.04 2.02 1.87 2k3vA8 PRO 64 HG2 -0.07 -0.04 0.07 -0.04 2.03 1.95 2k3vA8 PRO 64 HG3 -0.05 0.14 0.11 -0.04 2.03 2.19 2k3vA8 PRO 64 HD2 -0.00 0.02 0.13 -0.04 3.68 3.79 2k3vA8 PRO 64 HD3 0.00 0.16 -0.06 -0.04 3.65 3.72 2k3vA8 HIS 65 H -0.00 0.18 -0.05 -0.55 8.41 7.99 2k3vA8 HIS 65 HA 0.04 0.08 0.58 -0.75 4.63 4.58 2k3vA8 HIS 65 HB2 0.04 0.00 0.15 -0.04 3.26 3.41 2k3vA8 HIS 65 HB3 0.03 0.08 0.16 -0.04 3.20 3.43 2k3vA8 HIS 65 HD2 0.10 0.01 0.02 -0.04 6.97 7.05 2k3vA8 HIS 65 HE1 0.10 0.02 -0.05 -0.04 7.75 7.77 2k3vA8 GLU 66 H 0.06 0.55 -0.37 -0.55 8.60 8.28 2k3vA8 GLU 66 HA 0.05 0.02 0.33 -0.75 4.29 3.94 2k3vA8 GLU 66 HB2 0.05 -0.00 -0.57 -0.04 2.09 1.53 2k3vA8 GLU 66 HB3 0.03 -0.01 -0.10 -0.04 1.99 1.87 2k3vA8 GLU 66 HG2 0.03 -0.03 0.09 -0.04 2.34 2.39 2k3vA8 GLU 66 HG3 0.04 0.06 0.12 -0.04 2.34 2.51 2k3vA8 ALA 67 H 0.03 0.51 0.04 -0.55 8.40 8.44 2k3vA8 ALA 67 HA 0.02 0.07 0.39 -0.75 4.34 4.06 2k3vA8 ALA 67 HB3 0.03 -0.05 0.01 -0.04 1.41 1.36 2k3vA8 LYS 68 H 0.01 0.24 0.09 -0.55 8.42 8.20 2k3vA8 LYS 68 HA 0.02 -0.04 0.78 -0.75 4.32 4.32 2k3vA8 LYS 68 HB2 0.00 0.08 -0.11 -0.04 1.87 1.80 2k3vA8 LYS 68 HB3 0.01 0.02 -0.22 -0.04 1.79 1.55 2k3vA8 LYS 68 HG2 0.02 0.19 -0.56 -0.04 1.46 1.07 2k3vA8 LYS 68 HG3 0.01 -0.10 -0.32 -0.04 1.46 1.01 2k3vA8 LYS 68 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 2k3vA8 LYS 68 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.48 2k3vA8 LYS 68 HE2 0.02 -0.01 -0.19 -0.04 2.99 2.78 2k3vA8 LYS 68 HE3 0.03 0.08 -0.12 -0.04 2.99 2.93 2k3vA8 VAL 69 H -0.03 0.28 0.05 -0.55 8.24 7.99 2k3vA8 VAL 69 HA -0.13 -0.09 0.35 -0.75 4.13 3.51 2k3vA8 VAL 69 HB -0.15 0.06 0.12 -0.04 2.12 2.12 2k3vA8 VAL 69 HG13 -0.37 -0.00 -0.11 -0.04 0.97 0.44 2k3vA8 VAL 69 HG23 -0.49 0.00 0.05 -0.04 0.95 0.47 2k3vA8 GLY 70 H -0.11 0.02 0.21 -0.55 8.43 8.01 2k3vA8 GLY 70 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.75 2k3vA8 GLY 70 HA3 -0.06 0.13 0.62 -0.51 4.01 4.20 2k3vA8 GLU 71 H -0.01 -0.02 0.12 -0.55 8.60 8.14 2k3vA8 GLU 71 HA 0.00 0.23 0.99 -0.75 4.29 4.75 2k3vA8 GLU 71 HB2 0.01 0.17 0.04 -0.04 2.09 2.27 2k3vA8 GLU 71 HB3 0.04 -0.04 -0.06 -0.04 1.99 1.88 2k3vA8 GLU 71 HG2 0.01 -0.09 0.01 -0.04 2.34 2.23 2k3vA8 GLU 71 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2k3vA8 LYS 72 H 0.01 0.20 0.04 -0.55 8.42 8.11 2k3vA8 LYS 72 HA 0.05 0.20 0.95 -0.75 4.32 4.76 2k3vA8 LYS 72 HB2 0.01 -0.00 0.12 -0.04 1.87 1.96 2k3vA8 LYS 72 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 2k3vA8 LYS 72 HG2 0.03 0.07 -0.23 -0.04 1.46 1.30 2k3vA8 LYS 72 HG3 0.01 0.02 -0.15 -0.04 1.46 1.30 2k3vA8 LYS 72 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 2k3vA8 LYS 72 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2k3vA8 LYS 72 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2k3vA8 LYS 72 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 2k3vA8 PRO 73 HA -0.03 -0.00 0.34 -0.51 4.44 4.23 2k3vA8 PRO 73 HB2 -0.11 -0.04 -0.05 -0.04 2.28 2.04 2k3vA8 PRO 73 HB3 -0.11 0.12 0.07 -0.04 2.02 2.06 2k3vA8 PRO 73 HG2 -0.22 -0.04 -0.10 -0.04 2.03 1.64 2k3vA8 PRO 73 HG3 -0.04 0.11 -0.00 -0.04 2.03 2.05 2k3vA8 PRO 73 HD2 0.05 0.08 0.17 -0.04 3.68 3.93 2k3vA8 PRO 73 HD3 0.07 0.20 -0.45 -0.04 3.65 3.42 2k3vA8 THR 74 H -0.03 0.11 0.19 -0.55 8.28 8.00 2k3vA8 THR 74 HA -0.01 0.15 0.79 -0.75 4.39 4.57 2k3vA8 THR 74 HB -0.01 -0.04 0.08 -0.04 4.32 4.31 2k3vA8 THR 74 HG23 -0.01 0.03 0.05 -0.04 1.22 1.25 2k3vA8 CYS 75 H 0.01 0.21 0.18 -0.55 8.50 8.35 2k3vA8 CYS 75 HA -0.01 0.10 0.42 -0.75 4.58 4.34 2k3vA8 CYS 75 HB2 0.07 0.42 -0.10 -0.04 2.97 3.32 2k3vA8 CYS 75 HB3 0.20 -0.07 -0.03 -0.04 2.97 3.03 2k3vA8 ASP 76 H 0.01 0.12 -0.04 -0.55 8.40 7.94 2k3vA8 ASP 76 HA 0.02 0.25 0.06 -0.75 4.63 4.20 2k3vA8 ASP 76 HB2 -0.00 0.04 -0.10 -0.04 2.71 2.61 2k3vA8 ASP 76 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 2k3vA8 THR 77 H -0.04 0.08 -1.12 -0.55 8.28 6.65 2k3vA8 THR 77 HA -0.04 0.01 0.30 -0.75 4.39 3.91 2k3vA8 THR 77 HB -0.09 0.07 0.07 -0.04 4.32 4.34 2k3vA8 THR 77 HG23 -0.05 -0.02 0.02 -0.04 1.22 1.13 2k3vA8 CYS 78 H -0.14 0.52 -0.03 -0.55 8.50 8.30 2k3vA8 CYS 78 HA -0.14 0.20 0.95 -0.75 4.58 4.84 2k3vA8 CYS 78 HB2 -0.41 -0.04 0.10 -0.04 2.97 2.59 2k3vA8 CYS 78 HB3 -0.47 -0.03 -0.03 -0.04 2.97 2.39 2k3vA8 HIS 79 H -0.18 0.42 0.11 -0.55 8.41 8.22 2k3vA8 HIS 79 HA -0.00 0.16 0.74 -0.75 4.63 4.78 2k3vA8 HIS 79 HB2 -0.00 -0.06 0.07 -0.04 3.26 3.23 2k3vA8 HIS 79 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.12 2k3vA8 HIS 79 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.90 2k3vA8 HIS 79 HE1 0.04 0.04 -0.08 -0.04 7.75 7.72 2k3vA8 ASP 80 H 0.04 0.37 -0.03 -0.55 8.40 8.24 2k3vA8 ASP 80 HA 0.02 0.10 0.64 -0.75 4.63 4.64 2k3vA8 ASP 80 HB2 0.01 -0.03 0.17 -0.04 2.71 2.81 2k3vA8 ASP 80 HB3 0.00 0.21 0.02 -0.04 2.70 2.89 2k3vA8 ASP 81 H 0.06 0.12 -0.82 -0.55 8.40 7.21 2k3vA8 ASP 81 HA 0.02 0.29 0.88 -0.75 4.63 5.06 2k3vA8 ASP 81 HB2 0.01 0.05 0.16 -0.04 2.71 2.88 2k3vA8 ASP 81 HB3 0.02 0.04 -0.02 -0.04 2.70 2.71 2k3vA8 GLY 82 H 0.02 0.17 -0.29 -0.55 8.43 7.79 2k3vA8 GLY 82 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 2k3vA8 GLY 82 HA3 0.01 0.17 0.63 -0.51 4.01 4.30 2k3vA8 ARG 83 H 0.02 -0.07 -0.53 -0.55 8.46 7.33 2k3vA8 ARG 83 HA -0.01 0.04 0.27 -0.75 4.34 3.89 2k3vA8 ARG 83 HB2 0.08 -0.09 0.03 -0.04 1.90 1.87 2k3vA8 ARG 83 HB3 0.10 -0.05 -0.08 -0.04 1.80 1.72 2k3vA8 ARG 83 HG2 -0.26 -0.01 -0.02 -0.04 1.67 1.34 2k3vA8 ARG 83 HG3 -0.06 0.05 0.00 -0.04 1.67 1.63 2k3vA8 ARG 83 HD2 -0.07 0.04 -0.00 -0.04 3.22 3.14 2k3vA8 ARG 83 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 2k3vA8 THR 84 H 0.00 0.20 0.22 -0.55 8.28 8.15 2k3vA8 THR 84 HA 0.02 0.01 0.90 -0.75 4.39 4.56 2k3vA8 THR 84 HB 0.01 0.03 0.12 -0.04 4.32 4.44 2k3vA8 THR 84 HG23 0.01 0.06 -0.10 -0.04 1.22 1.15 2k3vA8 ALA 85 H 0.01 0.09 0.18 -0.55 8.40 8.14 2k3vA8 ALA 85 HA 0.02 -0.00 0.42 -0.75 4.34 4.02 2k3vA8 ALA 85 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 2k3vA8 LYS 86 H 0.02 0.02 0.09 -0.55 8.42 7.99 2k3vA8 LYS 86 HA 0.01 0.23 0.44 -0.75 4.32 4.25 2k3vA8 LYS 86 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 2k3vA8 LYS 86 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 2k3vA8 LYS 86 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 2k3vA8 LYS 86 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 2k3vA8 LYS 86 HD2 -0.00 0.07 -0.03 -0.04 1.69 1.68 2k3vA8 LYS 86 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 2k3vA8 LYS 86 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2k3vA8 LYS 86 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98