============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 2.692 0.852 -0.037 -99.200 -91.000 TYR 9 0.840 9.436 2.243 -4.423 -99.200 -91.000 PHE 11 1.000 -1.447 1.410 -7.564 -99.200 -91.000 PHE 15 1.000 -1.451 7.150 -7.359 -99.200 -91.000 PHE 22 1.000 -4.390 10.391 -3.459 -99.200 -91.000 HIS 28 0.900 8.049 9.694 5.574 -99.200 -91.000 PHE 35 1.000 18.072 -4.553 -1.007 -99.200 -91.000 HIS 42 0.900 1.448 -8.758 -1.364 -99.200 -91.000 TYR 48 0.840 6.491 -2.580 8.982 -99.200 -91.000 TYR 53 0.840 5.617 7.773 9.308 -99.200 -91.000 HIS 56 0.900 -6.677 9.406 9.662 -99.200 -91.000 TYR 69 0.840 -0.474 -4.116 -6.922 -99.200 -91.000 HIS 75 0.900 -14.337 -11.281 -10.075 -99.200 -91.000 HIS 76 0.900 -6.022 -10.864 -13.398 -99.200 -91.000 HIS 77 0.900 -5.853 -15.747 -9.468 -99.200 -91.000 HIS 78 0.900 -15.535 -16.698 -10.607 -99.200 -91.000 HIS 79 0.900 -12.969 -16.010 -16.934 -99.200 -91.000 HIS 80 0.900 -20.328 -14.035 -15.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA12 MET 1 HA 0.00 -0.11 0.20 -0.75 4.52 3.86 2kvsA12 MET 1 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 2kvsA12 MET 1 HB3 0.00 0.03 0.02 -0.04 2.03 2.04 2kvsA12 MET 1 HG2 0.00 0.00 0.02 -0.04 2.63 2.61 2kvsA12 MET 1 HG3 0.00 -0.03 0.05 -0.04 2.56 2.54 2kvsA12 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2kvsA12 ALA 2 H 0.00 0.02 0.07 -0.55 8.40 7.95 2kvsA12 ALA 2 HA 0.00 0.06 0.41 -0.75 4.34 4.06 2kvsA12 ALA 2 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 2kvsA12 GLY 3 H 0.01 0.03 0.10 -0.55 8.43 8.03 2kvsA12 GLY 3 HA2 0.02 -0.05 0.38 -0.51 4.01 3.85 2kvsA12 GLY 3 HA3 0.02 0.13 0.51 -0.51 4.01 4.16 2kvsA12 ASP 4 H 0.01 0.03 0.12 -0.55 8.40 8.01 2kvsA12 ASP 4 HA -0.01 0.15 0.35 -0.75 4.63 4.37 2kvsA12 ASP 4 HB2 0.01 0.05 0.14 -0.04 2.71 2.86 2kvsA12 ASP 4 HB3 0.02 0.01 0.17 -0.04 2.70 2.86 2kvsA12 PRO 5 HA 0.08 0.19 0.71 -0.51 4.44 4.91 2kvsA12 PRO 5 HB2 -0.05 0.03 0.13 -0.04 2.28 2.35 2kvsA12 PRO 5 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 2kvsA12 PRO 5 HG2 -0.06 -0.10 -0.01 -0.04 2.03 1.82 2kvsA12 PRO 5 HG3 -0.03 0.11 0.06 -0.04 2.03 2.13 2kvsA12 PRO 5 HD2 -0.04 -0.07 0.22 -0.04 3.68 3.75 2kvsA12 PRO 5 HD3 -0.02 0.41 0.22 -0.04 3.65 4.21 2kvsA12 MET 6 H -0.00 0.06 -0.08 -0.55 8.47 7.90 2kvsA12 MET 6 HA -0.02 0.35 0.27 -0.75 4.52 4.37 2kvsA12 MET 6 HB2 0.04 -0.06 0.05 -0.04 2.15 2.14 2kvsA12 MET 6 HB3 0.06 -0.07 -0.06 -0.04 2.03 1.93 2kvsA12 MET 6 HG2 -0.06 -0.07 -0.19 -0.04 2.63 2.27 2kvsA12 MET 6 HG3 -0.05 0.03 0.01 -0.04 2.56 2.51 2kvsA12 MET 6 HE3 -0.07 0.00 -0.10 -0.04 2.10 1.89 2kvsA12 THR 7 H 0.00 0.07 -0.14 -0.55 8.28 7.66 2kvsA12 THR 7 HA -0.19 0.03 0.28 -0.75 4.39 3.76 2kvsA12 THR 7 HB -1.55 0.00 -0.03 -0.04 4.32 2.70 2kvsA12 THR 7 HG23 -0.12 0.03 -0.24 -0.04 1.22 0.85 2kvsA12 PHE 8 H 0.10 0.74 0.48 -0.55 8.34 9.10 2kvsA12 PHE 8 HA 0.07 0.07 0.29 -0.75 4.62 4.29 2kvsA12 PHE 8 HB2 0.06 0.09 0.12 -0.04 3.15 3.39 2kvsA12 PHE 8 HB3 0.06 -0.03 0.09 -0.04 3.06 3.15 2kvsA12 PHE 8 HD2 0.11 -0.02 -0.09 -0.04 7.28 7.24 2kvsA12 PHE 8 HE2 0.10 0.03 0.00 -0.04 7.38 7.47 2kvsA12 PHE 8 HZ 0.08 0.00 -0.05 -0.04 7.32 7.31 2kvsA12 TYR 9 H 0.34 0.15 -0.30 -0.55 8.29 7.94 2kvsA12 TYR 9 HA -0.14 0.06 0.35 -0.75 4.56 4.07 2kvsA12 TYR 9 HB2 0.12 0.02 0.01 -0.04 3.06 3.17 2kvsA12 TYR 9 HB3 0.05 -0.06 -0.02 -0.04 2.98 2.91 2kvsA12 TYR 9 HD2 0.02 -0.05 -0.13 -0.04 7.15 6.95 2kvsA12 TYR 9 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 2kvsA12 ASN 10 H 0.11 0.05 -0.32 -0.55 8.53 7.83 2kvsA12 ASN 10 HA -0.09 0.05 0.28 -0.75 4.76 4.25 2kvsA12 ASN 10 HB2 0.07 -0.10 0.07 -0.04 2.88 2.89 2kvsA12 ASN 10 HB3 0.04 0.11 0.06 -0.04 2.79 2.95 2kvsA12 ASN 10 HD21 0.06 -0.01 -0.02 -0.04 7.03 7.02 2kvsA12 ASN 10 HD22 0.05 0.01 -0.00 -0.04 7.74 7.75 2kvsA12 PHE 11 H 0.11 0.45 -0.43 -0.55 8.34 7.92 2kvsA12 PHE 11 HA 0.06 0.09 0.60 -0.75 4.62 4.62 2kvsA12 PHE 11 HB2 0.35 -0.01 -0.01 -0.04 3.15 3.45 2kvsA12 PHE 11 HB3 0.09 0.11 0.13 -0.04 3.06 3.35 2kvsA12 PHE 11 HD2 0.14 -0.00 -0.04 -0.04 7.28 7.34 2kvsA12 PHE 11 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.34 2kvsA12 PHE 11 HZ 0.14 -0.02 -0.05 -0.04 7.32 7.35 2kvsA12 ILE 12 H -0.03 0.59 0.10 -0.55 8.25 8.36 2kvsA12 ILE 12 HA 0.12 0.00 0.26 -0.75 4.18 3.81 2kvsA12 ILE 12 HB -0.32 0.04 0.10 -0.04 1.89 1.67 2kvsA12 ILE 12 HG12 -0.12 -0.03 -0.09 -0.04 1.49 1.21 2kvsA12 ILE 12 HG13 -0.03 -0.07 0.02 -0.04 1.21 1.10 2kvsA12 ILE 12 HG23 -0.28 0.04 -0.02 -0.04 0.93 0.62 2kvsA12 ILE 12 HD13 -0.15 0.03 0.04 -0.04 0.88 0.76 2kvsA12 MET 13 H -0.25 0.42 -0.45 -0.55 8.47 7.64 2kvsA12 MET 13 HA -0.17 0.01 0.39 -0.75 4.52 3.99 2kvsA12 MET 13 HB2 -0.22 0.13 -0.01 -0.04 2.15 2.01 2kvsA12 MET 13 HB3 -0.18 -0.03 -0.01 -0.04 2.03 1.78 2kvsA12 MET 13 HG2 -0.61 -0.04 0.00 -0.04 2.63 1.94 2kvsA12 MET 13 HG3 -0.78 0.40 0.02 -0.04 2.56 2.16 2kvsA12 MET 13 HE3 -0.11 -0.02 0.01 -0.04 2.10 1.94 2kvsA12 GLY 14 H -0.23 0.48 -0.30 -0.55 8.43 7.83 2kvsA12 GLY 14 HA2 -0.23 0.04 0.36 -0.51 4.01 3.67 2kvsA12 GLY 14 HA3 -0.44 0.09 0.30 -0.51 4.01 3.45 2kvsA12 PHE 15 H 0.01 0.44 -0.40 -0.55 8.34 7.84 2kvsA12 PHE 15 HA -0.10 0.10 0.62 -0.75 4.62 4.49 2kvsA12 PHE 15 HB2 -0.05 0.21 -0.08 -0.04 3.15 3.19 2kvsA12 PHE 15 HB3 0.02 -0.20 -0.06 -0.04 3.06 2.78 2kvsA12 PHE 15 HD2 -0.23 0.04 0.02 -0.04 7.28 7.06 2kvsA12 PHE 15 HE2 -0.58 0.01 -0.07 -0.04 7.38 6.70 2kvsA12 PHE 15 HZ -0.15 0.01 -0.05 -0.04 7.32 7.08 2kvsA12 GLN 16 H 0.01 0.35 -0.16 -0.55 8.47 8.12 2kvsA12 GLN 16 HA 0.04 0.02 0.53 -0.75 4.36 4.20 2kvsA12 GLN 16 HB2 -0.00 -0.09 0.10 -0.04 2.15 2.11 2kvsA12 GLN 16 HB3 -0.04 0.21 0.16 -0.04 2.02 2.31 2kvsA12 GLN 16 HG2 -0.00 -0.00 -0.07 -0.04 2.40 2.29 2kvsA12 GLN 16 HG3 -0.00 0.02 -0.15 -0.04 2.39 2.21 2kvsA12 GLN 16 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 2kvsA12 GLN 16 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2kvsA12 ASN 17 H -0.05 0.21 -0.44 -0.55 8.53 7.69 2kvsA12 ASN 17 HA -0.03 0.03 0.37 -0.75 4.76 4.38 2kvsA12 ASN 17 HB2 -0.08 0.02 0.08 -0.04 2.88 2.86 2kvsA12 ASN 17 HB3 -0.08 0.05 0.02 -0.04 2.79 2.74 2kvsA12 ASN 17 HD21 -0.05 0.01 0.02 -0.04 7.03 6.97 2kvsA12 ASN 17 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.64 2kvsA12 ASP 18 H -0.00 0.24 -0.42 -0.55 8.40 7.68 2kvsA12 ASP 18 HA 0.00 0.17 0.84 -0.75 4.63 4.89 2kvsA12 ASP 18 HB2 0.02 -0.01 -0.01 -0.04 2.71 2.67 2kvsA12 ASP 18 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.64 2kvsA12 ASN 19 H 0.02 0.14 0.07 -0.55 8.53 8.21 2kvsA12 ASN 19 HA 0.03 0.14 0.57 -0.75 4.76 4.75 2kvsA12 ASN 19 HB2 0.02 -0.02 0.22 -0.04 2.88 3.05 2kvsA12 ASN 19 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 2kvsA12 ASN 19 HD21 0.01 0.03 0.00 -0.04 7.03 7.04 2kvsA12 ASN 19 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 2kvsA12 THR 20 H 0.07 0.44 0.25 -0.55 8.28 8.50 2kvsA12 THR 20 HA 0.08 0.27 0.87 -0.75 4.39 4.85 2kvsA12 THR 20 HB 0.27 -0.03 0.13 -0.04 4.32 4.65 2kvsA12 THR 20 HG23 0.11 0.02 -0.24 -0.04 1.22 1.07 2kvsA12 PRO 21 HA -0.07 0.09 0.44 -0.51 4.44 4.39 2kvsA12 PRO 21 HB2 -0.41 0.04 0.06 -0.04 2.28 1.93 2kvsA12 PRO 21 HB3 -0.17 0.02 0.12 -0.04 2.02 1.95 2kvsA12 PRO 21 HG2 -0.06 0.07 0.11 -0.04 2.03 2.10 2kvsA12 PRO 21 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 2kvsA12 PRO 21 HD2 0.11 0.11 0.24 -0.04 3.68 4.10 2kvsA12 PRO 21 HD3 0.04 0.23 0.21 -0.04 3.65 4.09 2kvsA12 PHE 22 H 0.10 0.12 -0.23 -0.55 8.34 7.78 2kvsA12 PHE 22 HA -0.13 0.14 0.61 -0.75 4.62 4.49 2kvsA12 PHE 22 HB2 -0.04 0.01 0.06 -0.04 3.15 3.15 2kvsA12 PHE 22 HB3 -0.61 0.05 0.04 -0.04 3.06 2.49 2kvsA12 PHE 22 HD2 -0.16 -0.01 0.05 -0.04 7.28 7.12 2kvsA12 PHE 22 HE2 -0.03 0.01 -0.00 -0.04 7.38 7.32 2kvsA12 PHE 22 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2kvsA12 GLY 23 H 0.19 0.04 -0.17 -0.55 8.43 7.95 2kvsA12 GLY 23 HA2 0.12 -0.01 0.20 -0.51 4.01 3.81 2kvsA12 GLY 23 HA3 0.10 0.29 0.28 -0.51 4.01 4.17 2kvsA12 ILE 24 H 0.03 0.45 -0.27 -0.55 8.25 7.90 2kvsA12 ILE 24 HA 0.02 0.05 0.43 -0.75 4.18 3.93 2kvsA12 ILE 24 HB -0.04 0.25 0.12 -0.04 1.89 2.17 2kvsA12 ILE 24 HG12 0.00 0.20 -0.11 -0.04 1.49 1.54 2kvsA12 ILE 24 HG13 -0.02 -0.05 -0.05 -0.04 1.21 1.06 2kvsA12 ILE 24 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2kvsA12 ILE 24 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 2kvsA12 LEU 25 H -0.01 0.35 -0.32 -0.55 8.37 7.84 2kvsA12 LEU 25 HA 0.00 0.00 0.48 -0.75 4.35 4.08 2kvsA12 LEU 25 HB2 -0.03 0.06 0.21 -0.04 1.64 1.84 2kvsA12 LEU 25 HB3 -0.01 0.15 0.16 -0.04 1.64 1.90 2kvsA12 LEU 25 HG 0.09 -0.02 -0.04 -0.04 1.64 1.63 2kvsA12 LEU 25 HD13 0.16 -0.02 -0.21 -0.04 0.93 0.82 2kvsA12 LEU 25 HD23 0.06 -0.03 0.07 -0.04 0.89 0.95 2kvsA12 ALA 26 H 0.02 0.35 -0.17 -0.55 8.40 8.05 2kvsA12 ALA 26 HA 0.03 -0.02 0.32 -0.75 4.34 3.91 2kvsA12 ALA 26 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 2kvsA12 GLU 27 H 0.05 0.51 -0.29 -0.55 8.60 8.33 2kvsA12 GLU 27 HA 0.05 0.06 0.41 -0.75 4.29 4.05 2kvsA12 GLU 27 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 2kvsA12 GLU 27 HB3 0.04 0.10 0.22 -0.04 1.99 2.32 2kvsA12 GLU 27 HG2 0.02 -0.01 -0.27 -0.04 2.34 2.04 2kvsA12 GLU 27 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 2kvsA12 HIS 28 H 0.11 0.66 -0.04 -0.55 8.41 8.59 2kvsA12 HIS 28 HA -0.01 0.05 0.35 -0.75 4.63 4.27 2kvsA12 HIS 28 HB2 -0.08 0.03 0.11 -0.04 3.26 3.28 2kvsA12 HIS 28 HB3 -0.09 0.03 0.09 -0.04 3.20 3.19 2kvsA12 HIS 28 HD2 -0.06 -0.01 -0.19 -0.04 6.97 6.66 2kvsA12 HIS 28 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2kvsA12 VAL 29 H 0.15 0.57 -0.16 -0.55 8.24 8.26 2kvsA12 VAL 29 HA 0.15 0.02 0.61 -0.75 4.13 4.15 2kvsA12 VAL 29 HB 0.26 -0.09 0.04 -0.04 2.12 2.28 2kvsA12 VAL 29 HG13 0.30 0.03 -0.00 -0.04 0.97 1.26 2kvsA12 VAL 29 HG23 0.25 0.03 -0.03 -0.04 0.95 1.16 2kvsA12 SER 30 H 0.13 0.40 -0.31 -0.55 8.46 8.13 2kvsA12 SER 30 HA 0.09 0.05 0.57 -0.75 4.49 4.45 2kvsA12 SER 30 HB2 0.21 -0.00 0.12 -0.04 3.95 4.23 2kvsA12 SER 30 HB3 0.08 0.12 0.13 -0.04 3.93 4.22 2kvsA12 GLU 31 H -0.01 0.19 -0.35 -0.55 8.60 7.88 2kvsA12 GLU 31 HA -0.04 0.02 0.49 -0.75 4.29 4.00 2kvsA12 GLU 31 HB2 -0.15 0.00 0.11 -0.04 2.09 2.01 2kvsA12 GLU 31 HB3 -0.32 0.22 0.15 -0.04 1.99 2.01 2kvsA12 GLU 31 HG2 -0.14 -0.03 -0.09 -0.04 2.34 2.05 2kvsA12 GLU 31 HG3 -0.09 -0.03 0.05 -0.04 2.34 2.23 2kvsA12 ASP 32 H -0.02 0.16 -0.39 -0.55 8.40 7.61 2kvsA12 ASP 32 HA -0.01 0.07 0.62 -0.75 4.63 4.55 2kvsA12 ASP 32 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 2kvsA12 ASP 32 HB3 0.02 0.20 0.11 -0.04 2.70 2.99 2kvsA12 LYS 33 H -0.00 0.07 0.13 -0.55 8.42 8.06 2kvsA12 LYS 33 HA -0.01 0.17 0.35 -0.75 4.32 4.08 2kvsA12 LYS 33 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 2kvsA12 LYS 33 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 2kvsA12 LYS 33 HG2 -0.02 0.06 0.04 -0.04 1.46 1.51 2kvsA12 LYS 33 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.49 2kvsA12 LYS 33 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 2kvsA12 LYS 33 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 2kvsA12 LYS 33 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 2kvsA12 LYS 33 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2kvsA12 ALA 34 H -0.02 -0.02 -0.31 -0.55 8.40 7.49 2kvsA12 ALA 34 HA -0.12 -0.09 0.20 -0.75 4.34 3.58 2kvsA12 ALA 34 HB3 -0.29 0.10 -0.10 -0.04 1.41 1.08 2kvsA12 PHE 35 H 0.09 -0.03 -0.62 -0.55 8.34 7.22 2kvsA12 PHE 35 HA -0.08 0.22 0.85 -0.75 4.62 4.86 2kvsA12 PHE 35 HB2 -0.05 0.15 -0.04 -0.04 3.15 3.17 2kvsA12 PHE 35 HB3 -0.04 -0.08 -0.06 -0.04 3.06 2.83 2kvsA12 PHE 35 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.08 2kvsA12 PHE 35 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 2kvsA12 PHE 35 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 2kvsA12 PRO 36 HA -0.17 -0.14 0.27 -0.51 4.44 3.89 2kvsA12 PRO 36 HB2 -0.36 0.07 0.15 -0.04 2.28 2.11 2kvsA12 PRO 36 HB3 -0.21 0.02 0.06 -0.04 2.02 1.85 2kvsA12 PRO 36 HG2 -0.72 0.10 0.08 -0.04 2.03 1.46 2kvsA12 PRO 36 HG3 -0.34 0.00 0.07 -0.04 2.03 1.73 2kvsA12 PRO 36 HD2 -1.82 0.14 0.19 -0.04 3.68 2.14 2kvsA12 PRO 36 HD3 -0.45 0.16 0.17 -0.04 3.65 3.49 2kvsA12 ARG 37 H -0.06 -0.11 0.22 -0.55 8.46 7.96 2kvsA12 ARG 37 HA 0.03 0.26 0.91 -0.75 4.34 4.79 2kvsA12 ARG 37 HB2 0.03 0.14 0.08 -0.04 1.90 2.10 2kvsA12 ARG 37 HB3 -0.05 -0.18 0.20 -0.04 1.80 1.74 2kvsA12 ARG 37 HG2 -0.01 -0.03 -0.23 -0.04 1.67 1.36 2kvsA12 ARG 37 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 2kvsA12 ARG 37 HD2 0.00 0.01 -0.03 -0.04 3.22 3.17 2kvsA12 ARG 37 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 2kvsA12 LEU 38 H -0.08 -0.02 0.21 -0.55 8.37 7.94 2kvsA12 LEU 38 HA -0.02 0.18 0.36 -0.75 4.35 4.11 2kvsA12 LEU 38 HB2 0.04 0.18 -0.09 -0.04 1.64 1.73 2kvsA12 LEU 38 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 2kvsA12 LEU 38 HG 0.06 -0.12 0.21 -0.04 1.64 1.75 2kvsA12 LEU 38 HD13 0.01 0.02 0.11 -0.04 0.93 1.03 2kvsA12 LEU 38 HD23 0.14 0.01 0.03 -0.04 0.89 1.03 2kvsA12 GLU 39 H -0.09 -0.02 0.15 -0.55 8.60 8.09 2kvsA12 GLU 39 HA -0.12 0.14 0.35 -0.75 4.29 3.91 2kvsA12 GLU 39 HB2 -0.08 0.00 0.00 -0.04 2.09 1.98 2kvsA12 GLU 39 HB3 -0.03 0.05 0.11 -0.04 1.99 2.08 2kvsA12 GLU 39 HG2 -0.06 0.09 -0.03 -0.04 2.34 2.29 2kvsA12 GLU 39 HG3 -0.15 0.05 0.00 -0.04 2.34 2.20 2kvsA12 GLU 40 H -0.09 -0.00 -0.72 -0.55 8.60 7.24 2kvsA12 GLU 40 HA -0.14 0.09 0.24 -0.75 4.29 3.73 2kvsA12 GLU 40 HB2 -0.08 -0.00 -0.07 -0.04 2.09 1.90 2kvsA12 GLU 40 HB3 -0.09 0.07 -0.01 -0.04 1.99 1.92 2kvsA12 GLU 40 HG2 -0.07 0.02 -0.07 -0.04 2.34 2.18 2kvsA12 GLU 40 HG3 -0.07 -0.16 -0.13 -0.04 2.34 1.94 2kvsA12 ARG 41 H -0.11 0.23 -0.20 -0.55 8.46 7.82 2kvsA12 ARG 41 HA -0.19 0.14 0.54 -0.75 4.34 4.07 2kvsA12 ARG 41 HB2 -0.02 0.02 0.22 -0.04 1.90 2.08 2kvsA12 ARG 41 HB3 -0.03 -0.13 0.09 -0.04 1.80 1.69 2kvsA12 ARG 41 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 2kvsA12 ARG 41 HG3 -0.01 0.01 0.07 -0.04 1.67 1.70 2kvsA12 ARG 41 HD2 -0.07 0.06 -0.14 -0.04 3.22 3.04 2kvsA12 ARG 41 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.18 2kvsA12 HIS 42 H -0.21 0.25 0.20 -0.55 8.41 8.11 2kvsA12 HIS 42 HA -0.01 0.13 0.42 -0.75 4.63 4.43 2kvsA12 HIS 42 HB2 0.03 -0.01 0.13 -0.04 3.26 3.37 2kvsA12 HIS 42 HB3 0.04 0.01 0.19 -0.04 3.20 3.40 2kvsA12 HIS 42 HD2 -0.02 -0.08 0.02 -0.04 6.97 6.85 2kvsA12 HIS 42 HE1 0.01 -0.06 0.11 -0.04 7.75 7.77 2kvsA12 GLN 43 H 0.01 0.07 -0.90 -0.55 8.47 7.10 2kvsA12 GLN 43 HA 0.04 0.26 0.90 -0.75 4.36 4.81 2kvsA12 GLN 43 HB2 0.02 -0.10 0.07 -0.04 2.15 2.10 2kvsA12 GLN 43 HB3 0.02 0.05 -0.01 -0.04 2.02 2.04 2kvsA12 GLN 43 HG2 0.05 0.09 -0.10 -0.04 2.40 2.40 2kvsA12 GLN 43 HG3 0.07 -0.10 -0.45 -0.04 2.39 1.87 2kvsA12 GLN 43 HE21 0.04 0.04 -0.04 -0.04 6.97 6.97 2kvsA12 GLN 43 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2kvsA12 VAL 44 H 0.02 0.14 0.08 -0.55 8.24 7.93 2kvsA12 VAL 44 HA -0.01 0.08 0.32 -0.75 4.13 3.77 2kvsA12 VAL 44 HB 0.00 0.03 0.08 -0.04 2.12 2.19 2kvsA12 VAL 44 HG13 -0.00 0.02 0.08 -0.04 0.97 1.03 2kvsA12 VAL 44 HG23 0.16 0.02 0.02 -0.04 0.95 1.11 2kvsA12 ILE 45 H 0.03 0.19 -0.38 -0.55 8.25 7.54 2kvsA12 ILE 45 HA 0.15 0.02 0.38 -0.75 4.18 3.98 2kvsA12 ILE 45 HB -0.19 0.05 -0.06 -0.04 1.89 1.64 2kvsA12 ILE 45 HG12 -0.08 0.17 0.11 -0.04 1.49 1.65 2kvsA12 ILE 45 HG13 -0.23 0.08 0.03 -0.04 1.21 1.05 2kvsA12 ILE 45 HG23 -0.68 -0.00 -0.07 -0.04 0.93 0.14 2kvsA12 ILE 45 HD13 -0.19 -0.04 -0.01 -0.04 0.88 0.60 2kvsA12 ARG 46 H -0.01 0.46 -0.30 -0.55 8.46 8.05 2kvsA12 ARG 46 HA -0.00 0.02 0.36 -0.75 4.34 3.97 2kvsA12 ARG 46 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 2kvsA12 ARG 46 HB3 0.00 0.07 0.07 -0.04 1.80 1.90 2kvsA12 ARG 46 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.51 2kvsA12 ARG 46 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 2kvsA12 ARG 46 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2kvsA12 ARG 46 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2kvsA12 ALA 47 H -0.00 0.23 -0.25 -0.55 8.40 7.82 2kvsA12 ALA 47 HA -0.04 0.07 0.48 -0.75 4.34 4.09 2kvsA12 ALA 47 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 2kvsA12 TYR 48 H 0.06 0.53 -0.02 -0.55 8.29 8.31 2kvsA12 TYR 48 HA -0.03 0.04 0.32 -0.75 4.56 4.14 2kvsA12 TYR 48 HB2 -0.04 0.08 0.18 -0.04 3.06 3.24 2kvsA12 TYR 48 HB3 0.01 0.01 -0.05 -0.04 2.98 2.91 2kvsA12 TYR 48 HD2 -0.03 0.01 -0.24 -0.04 7.15 6.85 2kvsA12 TYR 48 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 2kvsA12 VAL 49 H 0.12 0.45 -0.15 -0.55 8.24 8.12 2kvsA12 VAL 49 HA 0.26 0.02 0.32 -0.75 4.13 3.97 2kvsA12 VAL 49 HB 0.10 -0.07 -0.02 -0.04 2.12 2.09 2kvsA12 VAL 49 HG13 0.09 0.02 0.02 -0.04 0.97 1.07 2kvsA12 VAL 49 HG23 0.04 0.05 0.03 -0.04 0.95 1.03 2kvsA12 MET 50 H 0.03 0.28 -0.31 -0.55 8.47 7.91 2kvsA12 MET 50 HA -0.01 0.18 0.55 -0.75 4.52 4.48 2kvsA12 MET 50 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 2kvsA12 MET 50 HB3 -0.02 -0.04 0.07 -0.04 2.03 2.00 2kvsA12 MET 50 HG2 -0.01 -0.09 0.02 -0.04 2.63 2.51 2kvsA12 MET 50 HG3 0.01 0.19 0.12 -0.04 2.56 2.84 2kvsA12 MET 50 HE3 -0.01 0.04 -0.12 -0.04 2.10 1.97 2kvsA12 SER 51 H -0.03 0.57 -0.09 -0.55 8.46 8.36 2kvsA12 SER 51 HA -0.06 0.03 0.41 -0.75 4.49 4.12 2kvsA12 SER 51 HB2 -0.09 -0.05 0.06 -0.04 3.95 3.83 2kvsA12 SER 51 HB3 -0.09 0.05 0.05 -0.04 3.93 3.90 2kvsA12 ASN 52 H -0.11 0.12 -0.55 -0.55 8.53 7.45 2kvsA12 ASN 52 HA -0.25 0.16 0.89 -0.75 4.76 4.81 2kvsA12 ASN 52 HB2 -0.46 0.06 0.02 -0.04 2.88 2.46 2kvsA12 ASN 52 HB3 -0.82 -0.07 0.02 -0.04 2.79 1.88 2kvsA12 ASN 52 HD21 -0.01 0.48 -0.03 -0.04 7.03 7.43 2kvsA12 ASN 52 HD22 0.02 -0.09 -0.11 -0.04 7.74 7.52 2kvsA12 TYR 53 H -0.09 0.43 0.12 -0.55 8.29 8.20 2kvsA12 TYR 53 HA -0.05 0.14 0.98 -0.75 4.56 4.87 2kvsA12 TYR 53 HB2 -0.08 0.11 0.13 -0.04 3.06 3.18 2kvsA12 TYR 53 HB3 -0.10 -0.18 0.10 -0.04 2.98 2.76 2kvsA12 TYR 53 HD2 -0.06 -0.01 0.03 -0.04 7.15 7.06 2kvsA12 TYR 53 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2kvsA12 THR 54 H 0.06 0.15 0.14 -0.55 8.28 8.08 2kvsA12 THR 54 HA -0.09 0.26 0.83 -0.75 4.39 4.63 2kvsA12 THR 54 HB -0.03 -0.02 0.19 -0.04 4.32 4.42 2kvsA12 THR 54 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.05 2kvsA12 ASP 55 H -0.03 0.15 -0.12 -0.55 8.40 7.86 2kvsA12 ASP 55 HA -0.04 0.21 0.92 -0.75 4.63 4.96 2kvsA12 ASP 55 HB2 -0.03 0.10 0.06 -0.04 2.71 2.79 2kvsA12 ASP 55 HB3 -0.07 0.01 0.14 -0.04 2.70 2.73 2kvsA12 HIS 56 H 0.05 0.31 0.19 -0.55 8.41 8.42 2kvsA12 HIS 56 HA -0.01 0.05 0.35 -0.75 4.63 4.26 2kvsA12 HIS 56 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 2kvsA12 HIS 56 HB3 -0.02 0.01 0.09 -0.04 3.20 3.24 2kvsA12 HIS 56 HD2 -0.00 0.05 0.09 -0.04 6.97 7.05 2kvsA12 HIS 56 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 2kvsA12 GLN 57 H -0.00 0.11 -0.20 -0.55 8.47 7.84 2kvsA12 GLN 57 HA -0.12 0.12 0.51 -0.75 4.36 4.11 2kvsA12 GLN 57 HB2 -0.08 0.02 -0.02 -0.04 2.15 2.03 2kvsA12 GLN 57 HB3 -0.16 0.03 0.08 -0.04 2.02 1.92 2kvsA12 GLN 57 HG2 -0.08 0.04 0.02 -0.04 2.40 2.34 2kvsA12 GLN 57 HG3 -0.03 -0.07 0.04 -0.04 2.39 2.29 2kvsA12 GLN 57 HE21 -0.09 -0.02 0.03 -0.04 6.97 6.85 2kvsA12 GLN 57 HE22 -0.05 0.04 0.02 -0.04 7.69 7.67 2kvsA12 LEU 58 H -0.07 0.19 -0.50 -0.55 8.37 7.45 2kvsA12 LEU 58 HA -0.07 0.19 0.83 -0.75 4.35 4.55 2kvsA12 LEU 58 HB2 -0.09 0.14 0.10 -0.04 1.64 1.75 2kvsA12 LEU 58 HB3 -0.10 0.02 0.02 -0.04 1.64 1.53 2kvsA12 LEU 58 HG -0.12 -0.13 -0.14 -0.04 1.64 1.22 2kvsA12 LEU 58 HD13 -0.33 0.00 -0.02 -0.04 0.93 0.54 2kvsA12 LEU 58 HD23 -0.11 0.05 -0.14 -0.04 0.89 0.65 2kvsA12 ILE 59 H -0.04 0.33 0.12 -0.55 8.25 8.11 2kvsA12 ILE 59 HA 0.02 0.09 0.31 -0.75 4.18 3.85 2kvsA12 ILE 59 HB -0.00 -0.12 0.16 -0.04 1.89 1.89 2kvsA12 ILE 59 HG12 -0.14 0.21 -0.18 -0.04 1.49 1.34 2kvsA12 ILE 59 HG13 -0.26 0.03 -0.17 -0.04 1.21 0.78 2kvsA12 ILE 59 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 2kvsA12 ILE 59 HD13 -0.01 0.06 -0.18 -0.04 0.88 0.71 2kvsA12 GLU 60 H 0.06 0.32 0.09 -0.55 8.60 8.53 2kvsA12 GLU 60 HA 0.07 0.05 0.38 -0.75 4.29 4.04 2kvsA12 GLU 60 HB2 0.04 0.11 0.10 -0.04 2.09 2.30 2kvsA12 GLU 60 HB3 0.06 0.01 -0.01 -0.04 1.99 2.01 2kvsA12 GLU 60 HG2 0.05 0.03 0.03 -0.04 2.34 2.40 2kvsA12 GLU 60 HG3 0.08 -0.00 0.05 -0.04 2.34 2.43 2kvsA12 THR 61 H -0.00 0.15 -0.56 -0.55 8.28 7.32 2kvsA12 THR 61 HA 0.12 0.01 0.40 -0.75 4.39 4.18 2kvsA12 THR 61 HB -0.02 0.15 0.03 -0.04 4.32 4.43 2kvsA12 THR 61 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 2kvsA12 THR 62 H 0.10 0.54 -0.20 -0.55 8.28 8.16 2kvsA12 THR 62 HA 0.46 -0.02 0.43 -0.75 4.39 4.50 2kvsA12 THR 62 HB 0.10 0.19 0.20 -0.04 4.32 4.77 2kvsA12 THR 62 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 2kvsA12 ASN 63 H 0.10 0.47 -0.12 -0.55 8.53 8.44 2kvsA12 ASN 63 HA 0.08 0.01 0.40 -0.75 4.76 4.49 2kvsA12 ASN 63 HB2 0.06 -0.01 0.09 -0.04 2.88 2.99 2kvsA12 ASN 63 HB3 0.07 0.15 0.17 -0.04 2.79 3.15 2kvsA12 ASN 63 HD21 0.06 0.06 -0.22 -0.04 7.03 6.89 2kvsA12 ASN 63 HD22 0.04 -0.02 -0.08 -0.04 7.74 7.64 2kvsA12 ARG 64 H 0.11 0.53 -0.20 -0.55 8.46 8.35 2kvsA12 ARG 64 HA 0.07 0.00 0.43 -0.75 4.34 4.08 2kvsA12 ARG 64 HB2 0.11 0.00 0.11 -0.04 1.90 2.07 2kvsA12 ARG 64 HB3 0.13 0.14 0.19 -0.04 1.80 2.22 2kvsA12 ARG 64 HG2 0.15 0.01 -0.26 -0.04 1.67 1.54 2kvsA12 ARG 64 HG3 0.08 -0.04 0.01 -0.04 1.67 1.68 2kvsA12 ARG 64 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.24 2kvsA12 ARG 64 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 2kvsA12 ALA 65 H 0.18 0.54 -0.06 -0.55 8.40 8.52 2kvsA12 ALA 65 HA 0.05 0.00 0.30 -0.75 4.34 3.94 2kvsA12 ALA 65 HB3 0.26 0.03 0.12 -0.04 1.41 1.77 2kvsA12 ILE 66 H 0.25 0.50 -0.21 -0.55 8.25 8.24 2kvsA12 ILE 66 HA 0.24 0.03 0.53 -0.75 4.18 4.21 2kvsA12 ILE 66 HB 0.11 0.09 0.11 -0.04 1.89 2.16 2kvsA12 ILE 66 HG12 0.13 -0.06 0.01 -0.04 1.49 1.53 2kvsA12 ILE 66 HG13 0.25 0.18 0.06 -0.04 1.21 1.66 2kvsA12 ILE 66 HG23 0.11 -0.02 -0.01 -0.04 0.93 0.96 2kvsA12 ILE 66 HD13 -0.09 -0.02 -0.15 -0.04 0.88 0.58 2kvsA12 SER 67 H 0.07 0.54 -0.13 -0.55 8.46 8.39 2kvsA12 SER 67 HA 0.03 -0.03 0.36 -0.75 4.49 4.09 2kvsA12 SER 67 HB2 0.03 0.13 0.17 -0.04 3.95 4.24 2kvsA12 SER 67 HB3 0.01 0.12 0.24 -0.04 3.93 4.25 2kvsA12 LEU 68 H -0.12 0.51 -0.17 -0.55 8.37 8.04 2kvsA12 LEU 68 HA -0.17 -0.04 0.41 -0.75 4.35 3.80 2kvsA12 LEU 68 HB2 -0.64 0.16 0.09 -0.04 1.64 1.20 2kvsA12 LEU 68 HB3 -0.58 -0.01 -0.00 -0.04 1.64 1.01 2kvsA12 LEU 68 HG -0.25 0.01 0.01 -0.04 1.64 1.36 2kvsA12 LEU 68 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 2kvsA12 LEU 68 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 2kvsA12 TYR 69 H -0.01 0.37 -0.32 -0.55 8.29 7.78 2kvsA12 TYR 69 HA -0.13 0.08 0.56 -0.75 4.56 4.32 2kvsA12 TYR 69 HB2 -0.12 0.11 0.13 -0.04 3.06 3.14 2kvsA12 TYR 69 HB3 -0.22 -0.00 0.17 -0.04 2.98 2.89 2kvsA12 TYR 69 HD2 -0.14 0.18 0.06 -0.04 7.15 7.20 2kvsA12 TYR 69 HE2 -0.22 0.00 -0.05 -0.04 6.85 6.54 2kvsA12 MET 70 H -0.02 0.31 -0.53 -0.55 8.47 7.68 2kvsA12 MET 70 HA 0.00 0.19 0.92 -0.75 4.52 4.88 2kvsA12 MET 70 HB2 0.02 -0.03 0.22 -0.04 2.15 2.32 2kvsA12 MET 70 HB3 0.03 -0.04 0.06 -0.04 2.03 2.04 2kvsA12 MET 70 HG2 0.05 0.22 -0.15 -0.04 2.63 2.70 2kvsA12 MET 70 HG3 0.05 -0.03 -0.02 -0.04 2.56 2.51 2kvsA12 MET 70 HE3 0.05 -0.02 0.02 -0.04 2.10 2.10 2kvsA12 ALA 71 H -0.01 0.55 0.27 -0.55 8.40 8.67 2kvsA12 ALA 71 HA 0.02 0.05 0.36 -0.75 4.34 4.02 2kvsA12 ALA 71 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 2kvsA12 ASN 72 H -0.04 0.23 0.01 -0.55 8.53 8.18 2kvsA12 ASN 72 HA 0.04 0.05 0.42 -0.75 4.76 4.52 2kvsA12 ASN 72 HB2 -0.06 -0.07 0.13 -0.04 2.88 2.84 2kvsA12 ASN 72 HB3 -0.13 0.41 0.22 -0.04 2.79 3.24 2kvsA12 ASN 72 HD21 -0.20 0.05 -0.04 -0.04 7.03 6.80 2kvsA12 ASN 72 HD22 -0.09 -0.02 -0.07 -0.04 7.74 7.52 2kvsA12 LEU 73 H -0.04 0.16 -0.38 -0.55 8.37 7.56 2kvsA12 LEU 73 HA -0.07 0.02 0.25 -0.75 4.35 3.79 2kvsA12 LEU 73 HB2 -0.03 -0.03 -0.20 -0.04 1.64 1.34 2kvsA12 LEU 73 HB3 0.04 0.08 -0.08 -0.04 1.64 1.64 2kvsA12 LEU 73 HG 0.01 0.08 0.04 -0.04 1.64 1.73 2kvsA12 LEU 73 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.97 2kvsA12 LEU 73 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 2kvsA12 GLU 74 H 0.07 0.47 -0.36 -0.55 8.60 8.24 2kvsA12 GLU 74 HA 0.20 0.01 0.43 -0.75 4.29 4.17 2kvsA12 GLU 74 HB2 0.10 0.16 0.20 -0.04 2.09 2.50 2kvsA12 GLU 74 HB3 0.11 -0.06 0.04 -0.04 1.99 2.04 2kvsA12 GLU 74 HG2 0.07 0.15 0.09 -0.04 2.34 2.60 2kvsA12 GLU 74 HG3 0.05 -0.07 0.01 -0.04 2.34 2.29 2kvsA12 HIS 75 H 0.17 0.39 -0.02 -0.55 8.41 8.41 2kvsA12 HIS 75 HA 0.07 0.04 0.35 -0.75 4.63 4.34 2kvsA12 HIS 75 HB2 0.02 -0.05 0.10 -0.04 3.26 3.29 2kvsA12 HIS 75 HB3 0.01 0.02 0.06 -0.04 3.20 3.25 2kvsA12 HIS 75 HD2 -0.03 -0.05 -0.05 -0.04 6.97 6.79 2kvsA12 HIS 75 HE1 -0.33 0.08 -0.04 -0.04 7.75 7.41 2kvsA12 HIS 76 H 0.11 0.37 -0.58 -0.55 8.41 7.77 2kvsA12 HIS 76 HA -0.12 -0.02 0.33 -0.75 4.63 4.07 2kvsA12 HIS 76 HB2 -0.10 0.06 -0.06 -0.04 3.26 3.12 2kvsA12 HIS 76 HB3 -0.27 0.12 0.00 -0.04 3.20 3.01 2kvsA12 HIS 76 HD2 -0.07 -0.04 -0.02 -0.04 6.97 6.80 2kvsA12 HIS 76 HE1 -0.07 -0.04 -0.02 -0.04 7.75 7.57 2kvsA12 HIS 77 H 0.04 0.33 -0.35 -0.55 8.41 7.89 2kvsA12 HIS 77 HA 0.01 0.05 0.57 -0.75 4.63 4.51 2kvsA12 HIS 77 HB2 0.05 -0.01 0.19 -0.04 3.26 3.44 2kvsA12 HIS 77 HB3 0.04 -0.06 0.04 -0.04 3.20 3.17 2kvsA12 HIS 77 HD2 0.07 0.26 0.26 -0.04 6.97 7.51 2kvsA12 HIS 77 HE1 0.06 -0.06 -0.00 -0.04 7.75 7.71 2kvsA12 HIS 78 H 0.17 0.16 -0.01 -0.55 8.41 8.18 2kvsA12 HIS 78 HA -0.16 0.05 0.65 -0.75 4.63 4.41 2kvsA12 HIS 78 HB2 -0.03 -0.04 0.09 -0.04 3.26 3.23 2kvsA12 HIS 78 HB3 -0.01 -0.00 0.17 -0.04 3.20 3.32 2kvsA12 HIS 78 HD2 -0.20 0.04 -0.03 -0.04 6.97 6.73 2kvsA12 HIS 78 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.67 2kvsA12 HIS 79 H -0.25 0.27 0.14 -0.55 8.41 8.02 2kvsA12 HIS 79 HA -0.44 0.15 0.54 -0.75 4.63 4.12 2kvsA12 HIS 79 HB2 -0.10 -0.08 0.03 -0.04 3.26 3.08 2kvsA12 HIS 79 HB3 -0.18 0.12 0.08 -0.04 3.20 3.17 2kvsA12 HIS 79 HD2 -0.00 -0.04 -0.18 -0.04 6.97 6.70 2kvsA12 HIS 79 HE1 -0.00 -0.02 0.05 -0.04 7.75 7.74 2kvsA12 HIS 80 H 0.01 0.14 0.07 -0.55 8.41 8.08 2kvsA12 HIS 80 HA 0.03 0.01 0.19 -0.75 4.63 4.10 2kvsA12 HIS 80 HB2 0.08 -0.05 -0.12 -0.04 3.26 3.13 2kvsA12 HIS 80 HB3 -0.00 0.29 0.13 -0.04 3.20 3.58 2kvsA12 HIS 80 HD2 0.07 0.03 0.03 -0.04 6.97 7.06 2kvsA12 HIS 80 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72