============================================================================= 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. HIS 13 0.900 14.884 0.528 -0.218 -99.200 -91.000 HIS 27 0.900 7.908 -6.311 -5.857 -99.200 -91.000 TYR 28 0.840 3.592 -8.699 -0.536 -99.200 -91.000 TRP 30 1.040 -4.750 -3.623 -7.493 -99.200 -91.000 TRP6 30 1.020 -4.571 -1.599 -6.286 -99.200 -91.000 TYR 35 0.840 -5.620 -12.626 4.269 -99.200 -91.000 PHE 42 1.000 -5.804 -1.048 -0.411 -99.200 -91.000 PHE 54 1.000 -9.712 4.795 3.333 -99.200 -91.000 TRP 60 1.040 -7.068 4.160 10.877 -99.200 -91.000 TRP6 60 1.020 -7.818 2.154 9.877 -99.200 -91.000 TYR 69 0.840 8.591 -1.332 -0.862 -99.200 -91.000 HIS 75 0.900 9.417 -10.697 6.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvwA12 MET 1 HA -0.00 -0.09 0.23 -0.75 4.52 3.90 2jvwA12 MET 1 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 2jvwA12 MET 1 HB3 -0.00 0.03 -0.06 -0.04 2.03 1.95 2jvwA12 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2jvwA12 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.54 2jvwA12 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2jvwA12 ALA 2 H -0.00 0.10 0.11 -0.55 8.40 8.06 2jvwA12 ALA 2 HA -0.00 0.17 0.89 -0.75 4.34 4.65 2jvwA12 ALA 2 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 2jvwA12 LEU 3 H -0.00 0.12 0.15 -0.55 8.37 8.10 2jvwA12 LEU 3 HA -0.00 0.18 0.75 -0.75 4.35 4.53 2jvwA12 LEU 3 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.58 2jvwA12 LEU 3 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.57 2jvwA12 LEU 3 HG -0.00 0.05 -0.10 -0.04 1.64 1.54 2jvwA12 LEU 3 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 2jvwA12 LEU 3 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2jvwA12 ILE 4 H -0.01 0.16 0.07 -0.55 8.25 7.93 2jvwA12 ILE 4 HA -0.01 0.13 0.57 -0.75 4.18 4.12 2jvwA12 ILE 4 HB -0.01 -0.04 0.18 -0.04 1.89 1.99 2jvwA12 ILE 4 HG12 -0.01 0.10 -0.02 -0.04 1.49 1.52 2jvwA12 ILE 4 HG13 -0.01 -0.05 0.05 -0.04 1.21 1.17 2jvwA12 ILE 4 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 2jvwA12 ILE 4 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 2jvwA12 MET 5 H -0.01 0.36 0.15 -0.55 8.47 8.42 2jvwA12 MET 5 HA -0.01 0.06 0.37 -0.75 4.52 4.19 2jvwA12 MET 5 HB2 -0.00 0.05 0.05 -0.04 2.15 2.20 2jvwA12 MET 5 HB3 -0.00 -0.02 0.19 -0.04 2.03 2.15 2jvwA12 MET 5 HG2 -0.01 -0.03 -0.28 -0.04 2.63 2.27 2jvwA12 MET 5 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.46 2jvwA12 MET 5 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2jvwA12 THR 6 H -0.01 0.27 0.19 -0.55 8.28 8.19 2jvwA12 THR 6 HA -0.01 0.05 0.63 -0.75 4.39 4.30 2jvwA12 THR 6 HB -0.02 0.03 0.12 -0.04 4.32 4.41 2jvwA12 THR 6 HG23 -0.02 0.04 0.04 -0.04 1.22 1.23 2jvwA12 GLN 7 H -0.01 0.41 0.18 -0.55 8.47 8.51 2jvwA12 GLN 7 HA -0.01 0.19 0.75 -0.75 4.36 4.54 2jvwA12 GLN 7 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 2jvwA12 GLN 7 HB3 -0.01 -0.03 -0.11 -0.04 2.02 1.84 2jvwA12 GLN 7 HG2 -0.00 0.21 0.08 -0.04 2.40 2.64 2jvwA12 GLN 7 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.16 2jvwA12 GLN 7 HE21 -0.00 0.05 0.04 -0.04 6.97 7.01 2jvwA12 GLN 7 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 2jvwA12 GLN 8 H -0.01 0.04 0.03 -0.55 8.47 7.99 2jvwA12 GLN 8 HA -0.00 0.15 0.74 -0.75 4.36 4.49 2jvwA12 GLN 8 HB2 0.00 0.06 0.06 -0.04 2.15 2.22 2jvwA12 GLN 8 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 2jvwA12 GLN 8 HG2 -0.00 0.02 -0.15 -0.04 2.40 2.22 2jvwA12 GLN 8 HG3 0.00 0.01 -0.03 -0.04 2.39 2.33 2jvwA12 GLN 8 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 2jvwA12 GLN 8 HE22 -0.00 0.12 0.07 -0.04 7.69 7.84 2jvwA12 ASN 9 H -0.00 0.12 0.16 -0.55 8.53 8.26 2jvwA12 ASN 9 HA -0.01 0.17 0.74 -0.75 4.76 4.90 2jvwA12 ASN 9 HB2 0.00 -0.01 0.02 -0.04 2.88 2.84 2jvwA12 ASN 9 HB3 -0.00 0.05 0.03 -0.04 2.79 2.83 2jvwA12 ASN 9 HD21 0.00 0.03 0.10 -0.04 7.03 7.12 2jvwA12 ASN 9 HD22 0.00 0.00 0.05 -0.04 7.74 7.76 2jvwA12 ASN 10 H -0.00 0.20 0.02 -0.55 8.53 8.20 2jvwA12 ASN 10 HA 0.02 0.20 0.80 -0.75 4.76 5.04 2jvwA12 ASN 10 HB2 0.01 0.10 -0.16 -0.04 2.88 2.78 2jvwA12 ASN 10 HB3 -0.00 0.03 0.15 -0.04 2.79 2.92 2jvwA12 ASN 10 HD21 0.05 0.06 -0.05 -0.04 7.03 7.04 2jvwA12 ASN 10 HD22 0.11 0.02 -0.10 -0.04 7.74 7.74 2jvwA12 PRO 11 HA 0.03 0.15 0.60 -0.51 4.44 4.71 2jvwA12 PRO 11 HB2 0.02 0.04 0.11 -0.04 2.28 2.41 2jvwA12 PRO 11 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 2jvwA12 PRO 11 HG2 0.02 0.05 -0.07 -0.04 2.03 1.99 2jvwA12 PRO 11 HG3 0.01 0.06 -0.01 -0.04 2.03 2.05 2jvwA12 PRO 11 HD2 0.02 0.15 0.07 -0.04 3.68 3.88 2jvwA12 PRO 11 HD3 0.01 0.10 -0.23 -0.04 3.65 3.50 2jvwA12 LEU 12 H 0.05 0.10 -0.48 -0.55 8.37 7.49 2jvwA12 LEU 12 HA 0.04 0.23 0.82 -0.75 4.35 4.69 2jvwA12 LEU 12 HB2 0.02 0.02 0.12 -0.04 1.64 1.77 2jvwA12 LEU 12 HB3 0.02 0.03 -0.07 -0.04 1.64 1.58 2jvwA12 LEU 12 HG 0.05 0.03 -0.16 -0.04 1.64 1.52 2jvwA12 LEU 12 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2jvwA12 LEU 12 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2jvwA12 HIS 13 H 0.14 0.22 -0.29 -0.55 8.41 7.93 2jvwA12 HIS 13 HA 0.04 0.13 0.45 -0.75 4.63 4.49 2jvwA12 HIS 13 HB2 0.02 0.02 0.05 -0.04 3.26 3.32 2jvwA12 HIS 13 HB3 0.03 0.04 0.01 -0.04 3.20 3.23 2jvwA12 HIS 13 HD2 0.04 0.00 0.03 -0.04 6.97 6.99 2jvwA12 HIS 13 HE1 -0.04 0.02 0.01 -0.04 7.75 7.70 2jvwA12 GLY 14 H 0.06 0.04 -0.47 -0.55 8.43 7.51 2jvwA12 GLY 14 HA2 0.02 0.09 0.42 -0.51 4.01 4.03 2jvwA12 GLY 14 HA3 0.02 0.01 0.25 -0.51 4.01 3.79 2jvwA12 ILE 15 H -0.11 0.47 0.23 -0.55 8.25 8.29 2jvwA12 ILE 15 HA -0.07 0.01 0.36 -0.75 4.18 3.73 2jvwA12 ILE 15 HB -0.19 0.01 0.09 -0.04 1.89 1.76 2jvwA12 ILE 15 HG12 -0.09 -0.03 -0.04 -0.04 1.49 1.30 2jvwA12 ILE 15 HG13 -0.19 0.25 0.03 -0.04 1.21 1.26 2jvwA12 ILE 15 HG23 -0.18 0.02 -0.22 -0.04 0.93 0.51 2jvwA12 ILE 15 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.75 2jvwA12 THR 16 H -0.05 0.09 0.16 -0.55 8.28 7.92 2jvwA12 THR 16 HA -0.03 0.19 0.43 -0.75 4.39 4.23 2jvwA12 THR 16 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 2jvwA12 THR 16 HG23 -0.02 0.06 0.07 -0.04 1.22 1.29 2jvwA12 LEU 17 H -0.02 0.21 0.15 -0.55 8.37 8.16 2jvwA12 LEU 17 HA -0.04 0.13 0.25 -0.75 4.35 3.93 2jvwA12 LEU 17 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 2jvwA12 LEU 17 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.67 2jvwA12 LEU 17 HG 0.02 -0.03 -0.18 -0.04 1.64 1.40 2jvwA12 LEU 17 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2jvwA12 LEU 17 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2jvwA12 GLN 18 H -0.02 0.10 -0.17 -0.55 8.47 7.84 2jvwA12 GLN 18 HA 0.00 0.09 0.38 -0.75 4.36 4.07 2jvwA12 GLN 18 HB2 -0.00 0.04 0.08 -0.04 2.15 2.22 2jvwA12 GLN 18 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 2jvwA12 GLN 18 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 2jvwA12 GLN 18 HG3 0.01 0.04 -0.02 -0.04 2.39 2.37 2jvwA12 GLN 18 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 2jvwA12 GLN 18 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.61 2jvwA12 LYS 19 H -0.05 0.09 -0.17 -0.55 8.42 7.73 2jvwA12 LYS 19 HA -0.07 0.07 0.42 -0.75 4.32 3.99 2jvwA12 LYS 19 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.84 2jvwA12 LYS 19 HB3 -0.09 0.03 0.05 -0.04 1.79 1.74 2jvwA12 LYS 19 HG2 -0.06 0.04 -0.02 -0.04 1.46 1.38 2jvwA12 LYS 19 HG3 -0.10 0.02 -0.12 -0.04 1.46 1.22 2jvwA12 LYS 19 HD2 -0.04 0.05 0.00 -0.04 1.69 1.66 2jvwA12 LYS 19 HD3 -0.06 -0.05 0.07 -0.04 1.68 1.60 2jvwA12 LYS 19 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 2jvwA12 LYS 19 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.86 2jvwA12 LEU 20 H -0.13 0.57 -0.31 -0.55 8.37 7.94 2jvwA12 LEU 20 HA -0.51 0.05 0.35 -0.75 4.35 3.49 2jvwA12 LEU 20 HB2 -0.22 0.16 -0.20 -0.04 1.64 1.34 2jvwA12 LEU 20 HB3 -0.13 0.00 0.02 -0.04 1.64 1.49 2jvwA12 LEU 20 HG -0.66 -0.02 -0.01 -0.04 1.64 0.91 2jvwA12 LEU 20 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 2jvwA12 LEU 20 HD23 -0.04 -0.01 -0.33 -0.04 0.89 0.47 2jvwA12 LEU 21 H -0.10 0.67 -0.07 -0.55 8.37 8.33 2jvwA12 LEU 21 HA -0.12 0.03 0.43 -0.75 4.35 3.94 2jvwA12 LEU 21 HB2 -0.00 0.04 0.10 -0.04 1.64 1.73 2jvwA12 LEU 21 HB3 -0.03 0.08 0.14 -0.04 1.64 1.79 2jvwA12 LEU 21 HG -0.18 -0.02 -0.18 -0.04 1.64 1.21 2jvwA12 LEU 21 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.79 2jvwA12 LEU 21 HD23 0.24 -0.02 -0.05 -0.04 0.89 1.03 2jvwA12 THR 22 H -0.11 0.44 -0.24 -0.55 8.28 7.83 2jvwA12 THR 22 HA -0.17 -0.02 0.43 -0.75 4.39 3.88 2jvwA12 THR 22 HB -0.09 0.16 0.18 -0.04 4.32 4.52 2jvwA12 THR 22 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 2jvwA12 GLU 23 H -0.15 0.66 -0.12 -0.55 8.60 8.45 2jvwA12 GLU 23 HA -0.12 0.01 0.42 -0.75 4.29 3.84 2jvwA12 GLU 23 HB2 -0.29 0.20 0.23 -0.04 2.09 2.19 2jvwA12 GLU 23 HB3 0.27 -0.02 -0.01 -0.04 1.99 2.19 2jvwA12 GLU 23 HG2 -0.10 0.06 0.06 -0.04 2.34 2.32 2jvwA12 GLU 23 HG3 -0.22 -0.04 -0.01 -0.04 2.34 2.03 2jvwA12 LEU 24 H -0.08 0.56 -0.16 -0.55 8.37 8.15 2jvwA12 LEU 24 HA 0.26 0.02 0.39 -0.75 4.35 4.27 2jvwA12 LEU 24 HB2 -0.15 0.13 0.15 -0.04 1.64 1.73 2jvwA12 LEU 24 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 2jvwA12 LEU 24 HG 0.02 0.23 0.04 -0.04 1.64 1.89 2jvwA12 LEU 24 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 2jvwA12 LEU 24 HD23 0.34 -0.02 -0.06 -0.04 0.89 1.11 2jvwA12 VAL 25 H -0.30 0.52 -0.24 -0.55 8.24 7.68 2jvwA12 VAL 25 HA -0.44 -0.15 0.50 -0.75 4.13 3.27 2jvwA12 VAL 25 HB -0.42 0.14 0.13 -0.04 2.12 1.93 2jvwA12 VAL 25 HG13 -0.58 -0.04 -0.04 -0.04 0.97 0.27 2jvwA12 VAL 25 HG23 -1.39 0.07 -0.02 -0.04 0.95 -0.43 2jvwA12 GLU 26 H -0.23 0.60 -0.06 -0.55 8.60 8.36 2jvwA12 GLU 26 HA -0.18 -0.01 0.41 -0.75 4.29 3.76 2jvwA12 GLU 26 HB2 -0.39 0.08 0.18 -0.04 2.09 1.92 2jvwA12 GLU 26 HB3 -0.38 -0.03 -0.01 -0.04 1.99 1.53 2jvwA12 GLU 26 HG2 -0.16 0.04 0.02 -0.04 2.34 2.20 2jvwA12 GLU 26 HG3 -0.17 -0.07 -0.06 -0.04 2.34 2.00 2jvwA12 HIS 27 H -0.15 0.44 -0.23 -0.55 8.41 7.92 2jvwA12 HIS 27 HA -0.12 0.11 0.68 -0.75 4.63 4.54 2jvwA12 HIS 27 HB2 -0.15 -0.05 0.11 -0.04 3.26 3.13 2jvwA12 HIS 27 HB3 -0.32 -0.02 -0.01 -0.04 3.20 2.81 2jvwA12 HIS 27 HD2 0.11 -0.07 -0.15 -0.04 6.97 6.82 2jvwA12 HIS 27 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.64 2jvwA12 TYR 28 H 0.09 0.33 0.10 -0.55 8.29 8.26 2jvwA12 TYR 28 HA 0.00 0.11 0.69 -0.75 4.56 4.61 2jvwA12 TYR 28 HB2 -0.05 0.09 0.25 -0.04 3.06 3.31 2jvwA12 TYR 28 HB3 -0.02 -0.11 0.02 -0.04 2.98 2.84 2jvwA12 TYR 28 HD2 0.03 -0.01 0.04 -0.04 7.15 7.17 2jvwA12 TYR 28 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.80 2jvwA12 GLY 29 H -0.01 0.41 0.25 -0.55 8.43 8.54 2jvwA12 GLY 29 HA2 -0.17 0.18 0.46 -0.51 4.01 3.97 2jvwA12 GLY 29 HA3 -0.01 0.17 0.82 -0.51 4.01 4.48 2jvwA12 TRP 30 H 0.03 0.23 0.18 -0.55 7.97 7.87 2jvwA12 TRP 30 HA -0.17 0.08 0.36 -0.75 4.62 4.15 2jvwA12 TRP 30 HB2 -0.03 -0.01 0.19 -0.04 3.23 3.34 2jvwA12 TRP 30 HB3 -0.05 0.08 0.04 -0.04 3.23 3.26 2jvwA12 TRP 30 HD1 -0.02 0.01 0.09 -0.04 7.22 7.26 2jvwA12 TRP 30 HE1 -0.02 -0.01 0.05 -0.04 10.20 10.17 2jvwA12 TRP 30 HE3 -0.33 -0.04 0.04 -0.04 7.59 7.22 2jvwA12 TRP 30 HZ2 -0.02 -0.12 0.02 -0.04 7.44 7.28 2jvwA12 TRP 30 HZ3 -0.12 -0.04 -0.10 -0.04 7.13 6.84 2jvwA12 TRP 30 HH2 0.01 -0.11 -0.22 -0.04 7.19 6.83 2jvwA12 GLU 31 H 0.18 0.14 -0.05 -0.55 8.60 8.32 2jvwA12 GLU 31 HA 0.14 0.10 0.38 -0.75 4.29 4.16 2jvwA12 GLU 31 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 2jvwA12 GLU 31 HB3 0.08 0.06 -0.02 -0.04 1.99 2.06 2jvwA12 GLU 31 HG2 0.10 0.03 0.01 -0.04 2.34 2.44 2jvwA12 GLU 31 HG3 0.11 -0.04 0.06 -0.04 2.34 2.42 2jvwA12 GLU 32 H 0.06 0.11 -0.39 -0.55 8.60 7.84 2jvwA12 GLU 32 HA 0.08 0.07 0.40 -0.75 4.29 4.09 2jvwA12 GLU 32 HB2 0.06 0.12 -0.09 -0.04 2.09 2.14 2jvwA12 GLU 32 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 2jvwA12 GLU 32 HG2 0.06 -0.07 -0.12 -0.04 2.34 2.18 2jvwA12 GLU 32 HG3 0.14 0.13 -0.07 -0.04 2.34 2.50 2jvwA12 LEU 33 H -0.03 0.42 -0.28 -0.55 8.37 7.93 2jvwA12 LEU 33 HA -0.06 0.05 0.50 -0.75 4.35 4.09 2jvwA12 LEU 33 HB2 -0.38 0.13 0.15 -0.04 1.64 1.50 2jvwA12 LEU 33 HB3 -0.46 -0.05 0.02 -0.04 1.64 1.11 2jvwA12 LEU 33 HG -0.23 0.37 0.01 -0.04 1.64 1.74 2jvwA12 LEU 33 HD13 -0.57 -0.04 -0.11 -0.04 0.93 0.16 2jvwA12 LEU 33 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 2jvwA12 SER 34 H 0.11 0.54 -0.06 -0.55 8.46 8.49 2jvwA12 SER 34 HA 0.39 0.08 0.44 -0.75 4.49 4.65 2jvwA12 SER 34 HB2 0.26 -0.04 0.02 -0.04 3.95 4.14 2jvwA12 SER 34 HB3 0.18 0.07 0.11 -0.04 3.93 4.24 2jvwA12 TYR 35 H 0.21 0.36 -0.47 -0.55 8.29 7.84 2jvwA12 TYR 35 HA 0.06 0.05 0.51 -0.75 4.56 4.42 2jvwA12 TYR 35 HB2 0.04 -0.01 0.04 -0.04 3.06 3.09 2jvwA12 TYR 35 HB3 0.02 0.09 0.15 -0.04 2.98 3.20 2jvwA12 TYR 35 HD2 0.02 0.01 -0.06 -0.04 7.15 7.07 2jvwA12 TYR 35 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 2jvwA12 MET 36 H 0.13 0.55 -0.02 -0.55 8.47 8.58 2jvwA12 MET 36 HA -0.08 0.05 0.45 -0.75 4.52 4.18 2jvwA12 MET 36 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 2jvwA12 MET 36 HB3 -0.01 -0.05 0.07 -0.04 2.03 1.99 2jvwA12 MET 36 HG2 0.07 -0.03 0.01 -0.04 2.63 2.64 2jvwA12 MET 36 HG3 0.11 0.14 0.09 -0.04 2.56 2.87 2jvwA12 MET 36 HE3 -0.45 -0.02 -0.15 -0.04 2.10 1.44 2jvwA12 VAL 37 H 0.12 0.49 -0.39 -0.55 8.24 7.91 2jvwA12 VAL 37 HA 0.12 0.12 0.71 -0.75 4.13 4.32 2jvwA12 VAL 37 HB 0.39 0.04 0.14 -0.04 2.12 2.65 2jvwA12 VAL 37 HG13 0.13 -0.03 -0.09 -0.04 0.97 0.93 2jvwA12 VAL 37 HG23 0.15 -0.01 -0.19 -0.04 0.95 0.85 2jvwA12 ASN 38 H 0.07 0.19 -0.14 -0.55 8.53 8.10 2jvwA12 ASN 38 HA 0.08 0.22 0.57 -0.75 4.76 4.88 2jvwA12 ASN 38 HB2 0.01 0.13 0.09 -0.04 2.88 3.06 2jvwA12 ASN 38 HB3 0.05 -0.05 0.19 -0.04 2.79 2.93 2jvwA12 ASN 38 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 2jvwA12 ASN 38 HD22 0.03 -0.04 -0.02 -0.04 7.74 7.67 2jvwA12 ILE 39 H 0.02 0.49 0.34 -0.55 8.25 8.55 2jvwA12 ILE 39 HA 0.05 0.18 0.73 -0.75 4.18 4.38 2jvwA12 ILE 39 HB -0.25 -0.02 -0.06 -0.04 1.89 1.52 2jvwA12 ILE 39 HG12 -0.23 0.30 -0.00 -0.04 1.49 1.52 2jvwA12 ILE 39 HG13 -0.61 -0.33 -0.01 -0.04 1.21 0.22 2jvwA12 ILE 39 HG23 0.09 0.01 -0.25 -0.04 0.93 0.73 2jvwA12 ILE 39 HD13 -0.55 0.01 -0.09 -0.04 0.88 0.21 2jvwA12 ASN 40 H -0.10 0.22 0.04 -0.55 8.53 8.14 2jvwA12 ASN 40 HA -0.12 0.08 0.53 -0.75 4.76 4.50 2jvwA12 ASN 40 HB2 -0.04 0.03 0.09 -0.04 2.88 2.91 2jvwA12 ASN 40 HB3 -0.10 0.02 0.20 -0.04 2.79 2.87 2jvwA12 ASN 40 HD21 -0.03 -0.00 0.04 -0.04 7.03 6.99 2jvwA12 ASN 40 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.66 2jvwA12 CYS 41 H -0.36 0.50 -0.09 -0.55 8.50 8.01 2jvwA12 CYS 41 HA -0.41 0.28 0.70 -0.75 4.58 4.40 2jvwA12 CYS 41 HB2 -1.62 0.05 -0.16 -0.04 2.97 1.20 2jvwA12 CYS 41 HB3 -0.98 -0.05 -0.03 -0.04 2.97 1.86 2jvwA12 PHE 42 H -0.48 0.21 0.15 -0.55 8.34 7.68 2jvwA12 PHE 42 HA -0.07 0.12 0.50 -0.75 4.62 4.41 2jvwA12 PHE 42 HB2 0.06 0.09 0.08 -0.04 3.15 3.34 2jvwA12 PHE 42 HB3 0.18 0.01 0.07 -0.04 3.06 3.28 2jvwA12 PHE 42 HD2 0.14 0.10 -0.13 -0.04 7.28 7.35 2jvwA12 PHE 42 HE2 0.15 0.02 -0.07 -0.04 7.38 7.44 2jvwA12 PHE 42 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.29 2jvwA12 LYS 43 H -0.04 0.01 -0.20 -0.55 8.42 7.64 2jvwA12 LYS 43 HA 0.02 0.15 0.55 -0.75 4.32 4.28 2jvwA12 LYS 43 HB2 -0.04 -0.04 -0.02 -0.04 1.87 1.73 2jvwA12 LYS 43 HB3 -0.00 0.02 0.08 -0.04 1.79 1.85 2jvwA12 LYS 43 HG2 0.06 0.02 -0.05 -0.04 1.46 1.46 2jvwA12 LYS 43 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 2jvwA12 LYS 43 HD2 0.04 0.05 -0.06 -0.04 1.69 1.68 2jvwA12 LYS 43 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 2jvwA12 LYS 43 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 2jvwA12 LYS 43 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2jvwA12 LYS 44 H -0.09 0.25 -0.76 -0.55 8.42 7.27 2jvwA12 LYS 44 HA -0.07 0.06 0.58 -0.75 4.32 4.14 2jvwA12 LYS 44 HB2 -0.07 -0.01 -0.06 -0.04 1.87 1.69 2jvwA12 LYS 44 HB3 -0.06 0.06 -0.20 -0.04 1.79 1.54 2jvwA12 LYS 44 HG2 -0.13 -0.17 -0.40 -0.04 1.46 0.72 2jvwA12 LYS 44 HG3 -0.13 0.08 0.02 -0.04 1.46 1.39 2jvwA12 LYS 44 HD2 -0.07 -0.04 -0.07 -0.04 1.69 1.48 2jvwA12 LYS 44 HD3 -0.11 0.16 0.01 -0.04 1.68 1.69 2jvwA12 LYS 44 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.80 2jvwA12 LYS 44 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2jvwA12 ASP 45 H -0.09 0.12 0.02 -0.55 8.40 7.90 2jvwA12 ASP 45 HA -0.11 0.01 0.35 -0.75 4.63 4.12 2jvwA12 ASP 45 HB2 -0.08 0.26 0.34 -0.04 2.71 3.19 2jvwA12 ASP 45 HB3 -0.07 -0.11 0.17 -0.04 2.70 2.65 2jvwA12 PRO 46 HA -0.46 0.16 0.24 -0.51 4.44 3.87 2jvwA12 PRO 46 HB2 -1.29 -0.04 0.20 -0.04 2.28 1.12 2jvwA12 PRO 46 HB3 -0.47 0.21 0.07 -0.04 2.02 1.78 2jvwA12 PRO 46 HG2 -0.39 0.00 -0.03 -0.04 2.03 1.58 2jvwA12 PRO 46 HG3 -0.29 0.07 0.02 -0.04 2.03 1.79 2jvwA12 PRO 46 HD2 -0.19 0.07 0.08 -0.04 3.68 3.61 2jvwA12 PRO 46 HD3 -0.17 0.06 0.05 -0.04 3.65 3.55 2jvwA12 SER 47 H -0.20 0.41 -0.68 -0.55 8.46 7.45 2jvwA12 SER 47 HA -0.11 0.18 0.75 -0.75 4.49 4.55 2jvwA12 SER 47 HB2 -0.05 -0.00 0.05 -0.04 3.95 3.91 2jvwA12 SER 47 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.86 2jvwA12 ILE 48 H 0.16 0.22 0.15 -0.55 8.25 8.23 2jvwA12 ILE 48 HA 0.33 0.11 0.32 -0.75 4.18 4.19 2jvwA12 ILE 48 HB 0.11 -0.05 0.14 -0.04 1.89 2.05 2jvwA12 ILE 48 HG12 0.28 -0.00 0.14 -0.04 1.49 1.87 2jvwA12 ILE 48 HG13 0.13 0.05 0.05 -0.04 1.21 1.40 2jvwA12 ILE 48 HG23 0.09 0.01 -0.08 -0.04 0.93 0.92 2jvwA12 ILE 48 HD13 0.27 0.02 -0.04 -0.04 0.88 1.09 2jvwA12 LYS 49 H 0.06 0.11 -0.11 -0.55 8.42 7.93 2jvwA12 LYS 49 HA 0.05 0.06 0.32 -0.75 4.32 3.99 2jvwA12 LYS 49 HB2 0.02 -0.01 0.03 -0.04 1.87 1.88 2jvwA12 LYS 49 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 2jvwA12 LYS 49 HG2 0.04 -0.06 0.06 -0.04 1.46 1.45 2jvwA12 LYS 49 HG3 0.02 0.07 0.02 -0.04 1.46 1.53 2jvwA12 LYS 49 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 2jvwA12 LYS 49 HD3 0.04 -0.06 -0.05 -0.04 1.68 1.56 2jvwA12 LYS 49 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 2jvwA12 LYS 49 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2jvwA12 SER 50 H 0.03 0.04 -0.37 -0.55 8.46 7.62 2jvwA12 SER 50 HA 0.02 0.04 0.45 -0.75 4.49 4.25 2jvwA12 SER 50 HB2 -0.02 -0.11 0.13 -0.04 3.95 3.92 2jvwA12 SER 50 HB3 -0.02 0.17 0.25 -0.04 3.93 4.28 2jvwA12 SER 51 H 0.10 0.55 -0.02 -0.55 8.46 8.54 2jvwA12 SER 51 HA 0.08 0.05 0.37 -0.75 4.49 4.23 2jvwA12 SER 51 HB2 0.43 -0.06 -0.06 -0.04 3.95 4.23 2jvwA12 SER 51 HB3 0.36 0.07 -0.03 -0.04 3.93 4.29 2jvwA12 LEU 52 H 0.12 0.65 -0.08 -0.55 8.37 8.52 2jvwA12 LEU 52 HA 0.08 -0.02 0.36 -0.75 4.35 4.02 2jvwA12 LEU 52 HB2 0.06 0.12 0.10 -0.04 1.64 1.87 2jvwA12 LEU 52 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.57 2jvwA12 LEU 52 HG 0.10 0.29 0.01 -0.04 1.64 2.00 2jvwA12 LEU 52 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 2jvwA12 LEU 52 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.78 2jvwA12 LYS 53 H 0.06 0.45 -0.31 -0.55 8.42 8.06 2jvwA12 LYS 53 HA 0.01 0.01 0.48 -0.75 4.32 4.07 2jvwA12 LYS 53 HB2 0.05 0.22 0.20 -0.04 1.87 2.29 2jvwA12 LYS 53 HB3 0.02 -0.04 0.05 -0.04 1.79 1.77 2jvwA12 LYS 53 HG2 0.01 -0.07 0.05 -0.04 1.46 1.42 2jvwA12 LYS 53 HG3 0.03 0.30 0.15 -0.04 1.46 1.89 2jvwA12 LYS 53 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 2jvwA12 LYS 53 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2jvwA12 LYS 53 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jvwA12 LYS 53 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2jvwA12 PHE 54 H 0.14 0.41 -0.11 -0.55 8.34 8.22 2jvwA12 PHE 54 HA -0.09 0.03 0.46 -0.75 4.62 4.27 2jvwA12 PHE 54 HB2 -0.10 0.06 0.13 -0.04 3.15 3.21 2jvwA12 PHE 54 HB3 -0.13 0.09 0.15 -0.04 3.06 3.13 2jvwA12 PHE 54 HD2 -0.19 0.03 -0.10 -0.04 7.28 6.98 2jvwA12 PHE 54 HE2 -0.27 -0.00 -0.07 -0.04 7.38 7.01 2jvwA12 PHE 54 HZ -0.18 -0.02 -0.06 -0.04 7.32 7.02 2jvwA12 LEU 55 H 0.08 0.64 -0.11 -0.55 8.37 8.43 2jvwA12 LEU 55 HA -0.17 0.03 0.43 -0.75 4.35 3.90 2jvwA12 LEU 55 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 2jvwA12 LEU 55 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.53 2jvwA12 LEU 55 HG 0.13 0.26 -0.07 -0.04 1.64 1.92 2jvwA12 LEU 55 HD13 0.13 -0.03 -0.09 -0.04 0.93 0.90 2jvwA12 LEU 55 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.72 2jvwA12 ARG 56 H -0.05 0.48 -0.25 -0.55 8.46 8.08 2jvwA12 ARG 56 HA -0.06 -0.01 0.48 -0.75 4.34 3.99 2jvwA12 ARG 56 HB2 -0.04 0.20 0.19 -0.04 1.90 2.21 2jvwA12 ARG 56 HB3 -0.04 -0.05 0.00 -0.04 1.80 1.67 2jvwA12 ARG 56 HG2 -0.02 -0.08 0.03 -0.04 1.67 1.56 2jvwA12 ARG 56 HG3 -0.01 0.22 0.08 -0.04 1.67 1.92 2jvwA12 ARG 56 HD2 -0.00 -0.08 -0.04 -0.04 3.22 3.05 2jvwA12 ARG 56 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2jvwA12 LYS 57 H -0.17 0.39 -0.21 -0.55 8.42 7.88 2jvwA12 LYS 57 HA -0.13 0.03 0.46 -0.75 4.32 3.92 2jvwA12 LYS 57 HB2 -0.37 0.09 0.17 -0.04 1.87 1.72 2jvwA12 LYS 57 HB3 -0.18 -0.07 0.07 -0.04 1.79 1.56 2jvwA12 LYS 57 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.32 2jvwA12 LYS 57 HG3 -0.09 0.36 0.14 -0.04 1.46 1.82 2jvwA12 LYS 57 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 2jvwA12 LYS 57 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 2jvwA12 LYS 57 HE2 0.00 0.00 -0.11 -0.04 2.99 2.84 2jvwA12 LYS 57 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2jvwA12 THR 58 H -0.44 0.49 -0.22 -0.55 8.28 7.56 2jvwA12 THR 58 HA -0.35 0.11 0.83 -0.75 4.39 4.23 2jvwA12 THR 58 HB -1.02 0.02 0.14 -0.04 4.32 3.42 2jvwA12 THR 58 HG23 -1.25 -0.10 -0.08 -0.04 1.22 -0.24 2jvwA12 ASP 59 H -0.15 0.26 0.14 -0.55 8.40 8.10 2jvwA12 ASP 59 HA -0.10 0.17 0.41 -0.75 4.63 4.35 2jvwA12 ASP 59 HB2 0.04 -0.03 0.19 -0.04 2.71 2.86 2jvwA12 ASP 59 HB3 0.03 0.00 0.02 -0.04 2.70 2.71 2jvwA12 TRP 60 H 0.06 0.15 -0.01 -0.55 7.97 7.62 2jvwA12 TRP 60 HA -0.00 0.07 0.28 -0.75 4.62 4.22 2jvwA12 TRP 60 HB2 0.00 0.06 0.06 -0.04 3.23 3.31 2jvwA12 TRP 60 HB3 -0.01 0.02 0.10 -0.04 3.23 3.30 2jvwA12 TRP 60 HD1 -0.03 -0.00 0.05 -0.04 7.22 7.19 2jvwA12 TRP 60 HE1 -0.03 0.04 -0.01 -0.04 10.20 10.16 2jvwA12 TRP 60 HE3 0.02 0.00 -0.33 -0.04 7.59 7.25 2jvwA12 TRP 60 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.43 2jvwA12 TRP 60 HZ3 0.04 0.05 -0.11 -0.04 7.13 7.06 2jvwA12 TRP 60 HH2 0.06 0.05 -0.03 -0.04 7.19 7.22 2jvwA12 ALA 61 H -0.84 0.09 -0.64 -0.55 8.40 6.47 2jvwA12 ALA 61 HA -0.25 0.11 0.56 -0.75 4.34 4.01 2jvwA12 ALA 61 HB3 -0.61 0.05 0.01 -0.04 1.41 0.83 2jvwA12 ARG 62 H -0.20 0.49 0.06 -0.55 8.46 8.25 2jvwA12 ARG 62 HA -0.00 -0.03 0.44 -0.75 4.34 3.99 2jvwA12 ARG 62 HB2 -0.08 0.20 0.19 -0.04 1.90 2.16 2jvwA12 ARG 62 HB3 -0.05 0.07 0.21 -0.04 1.80 2.00 2jvwA12 ARG 62 HG2 0.00 -0.06 -0.17 -0.04 1.67 1.40 2jvwA12 ARG 62 HG3 -0.00 -0.08 0.02 -0.04 1.67 1.57 2jvwA12 ARG 62 HD2 -0.01 -0.09 -0.04 -0.04 3.22 3.04 2jvwA12 ARG 62 HD3 -0.03 0.12 -0.09 -0.04 3.22 3.18 2jvwA12 GLU 63 H 0.01 0.68 -0.02 -0.55 8.60 8.73 2jvwA12 GLU 63 HA 0.04 -0.00 0.31 -0.75 4.29 3.88 2jvwA12 GLU 63 HB2 0.10 0.07 0.01 -0.04 2.09 2.23 2jvwA12 GLU 63 HB3 0.07 -0.00 -0.00 -0.04 1.99 2.01 2jvwA12 GLU 63 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 2jvwA12 GLU 63 HG3 0.04 0.20 -0.00 -0.04 2.34 2.53 2jvwA12 ARG 64 H 0.08 0.27 -0.58 -0.55 8.46 7.68 2jvwA12 ARG 64 HA 0.09 0.05 0.52 -0.75 4.34 4.24 2jvwA12 ARG 64 HB2 0.11 0.15 0.17 -0.04 1.90 2.30 2jvwA12 ARG 64 HB3 0.11 0.01 0.03 -0.04 1.80 1.91 2jvwA12 ARG 64 HG2 0.14 -0.06 0.04 -0.04 1.67 1.76 2jvwA12 ARG 64 HG3 0.20 0.24 0.14 -0.04 1.67 2.21 2jvwA12 ARG 64 HD2 0.35 -0.06 0.01 -0.04 3.22 3.48 2jvwA12 ARG 64 HD3 0.32 -0.04 0.05 -0.04 3.22 3.52 2jvwA12 VAL 65 H 0.08 0.44 -0.02 -0.55 8.24 8.19 2jvwA12 VAL 65 HA 0.09 0.03 0.35 -0.75 4.13 3.85 2jvwA12 VAL 65 HB 0.08 0.06 0.20 -0.04 2.12 2.42 2jvwA12 VAL 65 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.85 2jvwA12 VAL 65 HG23 0.21 0.08 0.04 -0.04 0.95 1.24 2jvwA12 GLU 66 H 0.06 0.62 -0.04 -0.55 8.60 8.70 2jvwA12 GLU 66 HA 0.08 0.00 0.35 -0.75 4.29 3.97 2jvwA12 GLU 66 HB2 0.06 -0.01 0.01 -0.04 2.09 2.11 2jvwA12 GLU 66 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 2jvwA12 GLU 66 HG2 0.05 0.17 0.05 -0.04 2.34 2.57 2jvwA12 GLU 66 HG3 0.05 0.07 -0.09 -0.04 2.34 2.33 2jvwA12 ASN 67 H 0.07 0.37 -0.40 -0.55 8.53 8.03 2jvwA12 ASN 67 HA 0.06 -0.01 0.48 -0.75 4.76 4.54 2jvwA12 ASN 67 HB2 0.06 0.12 0.18 -0.04 2.88 3.20 2jvwA12 ASN 67 HB3 0.06 0.13 0.19 -0.04 2.79 3.13 2jvwA12 ASN 67 HD21 0.05 0.04 -0.01 -0.04 7.03 7.07 2jvwA12 ASN 67 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.68 2jvwA12 ILE 68 H 0.07 0.62 -0.13 -0.55 8.25 8.26 2jvwA12 ILE 68 HA 0.05 0.01 0.44 -0.75 4.18 3.92 2jvwA12 ILE 68 HB 0.05 0.17 0.18 -0.04 1.89 2.25 2jvwA12 ILE 68 HG12 0.00 -0.05 0.03 -0.04 1.49 1.43 2jvwA12 ILE 68 HG13 0.04 0.36 0.07 -0.04 1.21 1.65 2jvwA12 ILE 68 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.64 2jvwA12 ILE 68 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.72 2jvwA12 TYR 69 H 0.19 0.43 -0.19 -0.55 8.29 8.17 2jvwA12 TYR 69 HA 0.10 0.03 0.43 -0.75 4.56 4.37 2jvwA12 TYR 69 HB2 0.04 -0.00 0.08 -0.04 3.06 3.14 2jvwA12 TYR 69 HB3 0.03 0.13 0.10 -0.04 2.98 3.20 2jvwA12 TYR 69 HD2 0.04 0.01 -0.05 -0.04 7.15 7.12 2jvwA12 TYR 69 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.76 2jvwA12 LEU 70 H 0.11 0.42 -0.22 -0.55 8.37 8.14 2jvwA12 LEU 70 HA -0.05 0.01 0.50 -0.75 4.35 4.06 2jvwA12 LEU 70 HB2 0.03 0.17 0.22 -0.04 1.64 2.02 2jvwA12 LEU 70 HB3 0.01 -0.05 0.05 -0.04 1.64 1.60 2jvwA12 LEU 70 HG 0.10 0.32 0.11 -0.04 1.64 2.14 2jvwA12 LEU 70 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.89 2jvwA12 LEU 70 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 2jvwA12 LYS 71 H 0.02 0.73 -0.01 -0.55 8.42 8.61 2jvwA12 LYS 71 HA -0.12 -0.01 0.45 -0.75 4.32 3.90 2jvwA12 LYS 71 HB2 0.09 0.14 0.16 -0.04 1.87 2.21 2jvwA12 LYS 71 HB3 0.15 -0.04 0.04 -0.04 1.79 1.90 2jvwA12 LYS 71 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2jvwA12 LYS 71 HG3 0.03 0.23 0.07 -0.04 1.46 1.76 2jvwA12 LYS 71 HD2 0.05 -0.04 -0.06 -0.04 1.69 1.60 2jvwA12 LYS 71 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 2jvwA12 LYS 71 HE2 0.15 0.02 -0.01 -0.04 2.99 3.10 2jvwA12 LYS 71 HE3 0.10 -0.02 -0.01 -0.04 2.99 3.01 2jvwA12 LEU 72 H 0.04 0.52 -0.30 -0.55 8.37 8.08 2jvwA12 LEU 72 HA 0.15 0.02 0.45 -0.75 4.35 4.22 2jvwA12 LEU 72 HB2 0.27 -0.01 0.08 -0.04 1.64 1.94 2jvwA12 LEU 72 HB3 -0.12 0.22 0.20 -0.04 1.64 1.89 2jvwA12 LEU 72 HG -0.22 0.01 -0.22 -0.04 1.64 1.16 2jvwA12 LEU 72 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 2jvwA12 LEU 72 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 2jvwA12 GLN 73 H -0.19 0.41 -0.23 -0.55 8.47 7.92 2jvwA12 GLN 73 HA -0.17 0.00 0.39 -0.75 4.36 3.83 2jvwA12 GLN 73 HB2 -0.11 0.13 0.22 -0.04 2.15 2.35 2jvwA12 GLN 73 HB3 -0.10 -0.06 0.05 -0.04 2.02 1.87 2jvwA12 GLN 73 HG2 -0.39 0.30 0.14 -0.04 2.40 2.40 2jvwA12 GLN 73 HG3 0.04 -0.09 0.03 -0.04 2.39 2.34 2jvwA12 GLN 73 HE21 -0.80 0.21 -0.01 -0.04 6.97 6.34 2jvwA12 GLN 73 HE22 -0.60 -0.06 -0.07 -0.04 7.69 6.92 2jvwA12 ARG 74 H -0.16 0.45 -0.06 -0.55 8.46 8.14 2jvwA12 ARG 74 HA -0.12 0.05 0.49 -0.75 4.34 4.01 2jvwA12 ARG 74 HB2 -0.19 -0.04 0.07 -0.04 1.90 1.70 2jvwA12 ARG 74 HB3 -0.15 -0.05 0.10 -0.04 1.80 1.66 2jvwA12 ARG 74 HG2 -0.29 0.06 0.19 -0.04 1.67 1.58 2jvwA12 ARG 74 HG3 -0.85 0.12 -0.03 -0.04 1.67 0.87 2jvwA12 ARG 74 HD2 -0.15 -0.05 -0.00 -0.04 3.22 2.98 2jvwA12 ARG 74 HD3 -0.26 -0.04 0.03 -0.04 3.22 2.90 2jvwA12 HIS 75 H -0.16 0.30 -0.41 -0.55 8.41 7.60 2jvwA12 HIS 75 HA -0.02 0.06 0.65 -0.75 4.63 4.57 2jvwA12 HIS 75 HB2 -0.00 0.05 0.10 -0.04 3.26 3.37 2jvwA12 HIS 75 HB3 -0.00 -0.10 0.10 -0.04 3.20 3.15 2jvwA12 HIS 75 HD2 -0.00 0.01 -0.05 -0.04 6.97 6.88 2jvwA12 HIS 75 HE1 0.02 -0.08 -0.02 -0.04 7.75 7.63 2jvwA12 LYS 76 H -0.04 0.18 -0.44 -0.55 8.42 7.56 2jvwA12 LYS 76 HA -0.06 -0.10 0.37 -0.75 4.32 3.78 2jvwA12 LYS 76 HB2 -0.12 0.05 0.13 -0.04 1.87 1.89 2jvwA12 LYS 76 HB3 -0.08 0.09 0.11 -0.04 1.79 1.86 2jvwA12 LYS 76 HG2 -0.07 0.29 -0.11 -0.04 1.46 1.54 2jvwA12 LYS 76 HG3 -0.13 -0.10 0.04 -0.04 1.46 1.23 2jvwA12 LYS 76 HD2 -0.05 -0.07 -0.01 -0.04 1.69 1.51 2jvwA12 LYS 76 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.50 2jvwA12 LYS 76 HE2 -0.08 0.10 -0.02 -0.04 2.99 2.95 2jvwA12 LYS 76 HE3 -0.05 0.03 -0.15 -0.04 2.99 2.78 2jvwA12 GLU 77 H -0.05 0.05 0.17 -0.55 8.60 8.23 2jvwA12 GLU 77 HA -0.02 0.13 0.72 -0.75 4.29 4.36 2jvwA12 GLU 77 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 2jvwA12 GLU 77 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 2jvwA12 GLU 77 HG2 -0.04 -0.02 0.11 -0.04 2.34 2.35 2jvwA12 GLU 77 HG3 -0.03 0.01 -0.15 -0.04 2.34 2.14 2jvwA12 ARG 78 H -0.02 0.10 0.12 -0.55 8.46 8.11 2jvwA12 ARG 78 HA -0.02 0.05 0.35 -0.75 4.34 3.96 2jvwA12 ARG 78 HB2 -0.02 0.04 -0.01 -0.04 1.90 1.87 2jvwA12 ARG 78 HB3 -0.02 0.03 0.13 -0.04 1.80 1.91 2jvwA12 ARG 78 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 2jvwA12 ARG 78 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 2jvwA12 ARG 78 HD2 -0.01 0.05 0.10 -0.04 3.22 3.31 2jvwA12 ARG 78 HD3 -0.01 -0.12 0.15 -0.04 3.22 3.19 2jvwA12 ASN 79 H -0.02 0.15 0.15 -0.55 8.53 8.26 2jvwA12 ASN 79 HA -0.01 0.08 0.69 -0.75 4.76 4.77 2jvwA12 ASN 79 HB2 -0.00 0.01 0.18 -0.04 2.88 3.03 2jvwA12 ASN 79 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 2jvwA12 ASN 79 HD21 0.01 -0.05 0.02 -0.04 7.03 6.96 2jvwA12 ASN 79 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 2jvwA12 GLN 80 H -0.00 0.28 0.16 -0.55 8.47 8.37 2jvwA12 GLN 80 HA -0.00 0.05 0.25 -0.75 4.36 3.90 2jvwA12 GLN 80 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2jvwA12 GLN 80 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2jvwA12 GLN 80 HG2 -0.00 -0.00 0.09 -0.04 2.40 2.45 2jvwA12 GLN 80 HG3 -0.00 -0.01 -0.17 -0.04 2.39 2.18 2jvwA12 GLN 80 HE21 -0.00 0.05 0.04 -0.04 6.97 7.02 2jvwA12 GLN 80 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2jvwA12 LEU 81 H 0.00 -0.09 -0.72 -0.55 8.37 7.02 2jvwA12 LEU 81 HA 0.00 0.09 0.52 -0.75 4.35 4.21 2jvwA12 LEU 81 HB2 0.01 0.04 -0.03 -0.04 1.64 1.61 2jvwA12 LEU 81 HB3 0.01 -0.11 0.13 -0.04 1.64 1.62 2jvwA12 LEU 81 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 2jvwA12 LEU 81 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.81 2jvwA12 LEU 81 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 2jvwA12 GLU 82 H 0.01 0.07 0.02 -0.55 8.60 8.15 2jvwA12 GLU 82 HA 0.00 0.22 0.46 -0.75 4.29 4.22 2jvwA12 GLU 82 HB2 0.01 0.02 0.06 -0.04 2.09 2.13 2jvwA12 GLU 82 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 2jvwA12 GLU 82 HG2 0.01 -0.04 0.09 -0.04 2.34 2.35 2jvwA12 GLU 82 HG3 0.01 0.01 0.04 -0.04 2.34 2.35