============================================================================= 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 2.703 0.368 0.113 -99.200 -91.000 TYR 9 0.840 8.628 3.211 -4.392 -99.200 -91.000 PHE 11 1.000 -2.191 0.249 -6.536 -99.200 -91.000 PHE 15 1.000 -2.609 5.287 -9.040 -99.200 -91.000 PHE 22 1.000 -4.716 11.292 -1.717 -99.200 -91.000 HIS 28 0.900 7.852 10.383 5.292 -99.200 -91.000 PHE 35 1.000 17.542 -4.057 1.208 -99.200 -91.000 HIS 42 0.900 1.982 -8.215 -1.187 -99.200 -91.000 TYR 48 0.840 6.310 -2.582 8.879 -99.200 -91.000 TYR 53 0.840 4.977 6.674 8.004 -99.200 -91.000 HIS 56 0.900 -6.978 10.729 6.756 -99.200 -91.000 TYR 69 0.840 -0.804 -5.541 -5.747 -99.200 -91.000 HIS 75 0.900 -13.875 -9.185 -8.647 -99.200 -91.000 HIS 76 0.900 -5.064 -8.938 -13.708 -99.200 -91.000 HIS 77 0.900 -6.565 -17.036 -10.486 -99.200 -91.000 HIS 78 0.900 -14.316 -14.657 -9.915 -99.200 -91.000 HIS 79 0.900 -14.176 -15.897 -17.472 -99.200 -91.000 HIS 80 0.900 -6.261 -13.462 -17.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA3 MET 1 HA 0.01 -0.08 0.18 -0.75 4.52 3.87 2kvsA3 MET 1 HB2 -0.04 -0.00 -0.07 -0.04 2.15 2.00 2kvsA3 MET 1 HB3 -0.04 -0.03 -0.15 -0.04 2.03 1.77 2kvsA3 MET 1 HG2 -0.13 -0.00 -0.05 -0.04 2.63 2.41 2kvsA3 MET 1 HG3 -0.02 -0.01 -0.00 -0.04 2.56 2.49 2kvsA3 MET 1 HE3 -0.14 -0.00 0.03 -0.04 2.10 1.95 2kvsA3 ALA 2 H 0.00 0.09 0.03 -0.55 8.40 7.97 2kvsA3 ALA 2 HA 0.01 0.10 0.59 -0.75 4.34 4.29 2kvsA3 ALA 2 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 2kvsA3 GLY 3 H 0.01 0.48 0.29 -0.55 8.43 8.66 2kvsA3 GLY 3 HA2 0.02 -0.00 0.27 -0.51 4.01 3.78 2kvsA3 GLY 3 HA3 0.01 0.12 0.72 -0.51 4.01 4.34 2kvsA3 ASP 4 H 0.02 0.16 0.03 -0.55 8.40 8.07 2kvsA3 ASP 4 HA 0.00 0.24 0.68 -0.75 4.63 4.80 2kvsA3 ASP 4 HB2 0.03 0.14 -0.15 -0.04 2.71 2.69 2kvsA3 ASP 4 HB3 0.05 -0.02 0.14 -0.04 2.70 2.83 2kvsA3 PRO 5 HA -0.07 0.18 0.70 -0.51 4.44 4.74 2kvsA3 PRO 5 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.12 2kvsA3 PRO 5 HB3 -0.11 0.01 0.17 -0.04 2.02 2.05 2kvsA3 PRO 5 HG2 -0.12 0.07 -0.06 -0.04 2.03 1.88 2kvsA3 PRO 5 HG3 -0.07 0.05 -0.05 -0.04 2.03 1.91 2kvsA3 PRO 5 HD2 -0.06 0.15 0.13 -0.04 3.68 3.86 2kvsA3 PRO 5 HD3 -0.04 0.22 -0.15 -0.04 3.65 3.64 2kvsA3 MET 6 H 0.02 0.16 -0.26 -0.55 8.47 7.84 2kvsA3 MET 6 HA 0.09 0.11 0.38 -0.75 4.52 4.35 2kvsA3 MET 6 HB2 0.07 0.05 0.02 -0.04 2.15 2.25 2kvsA3 MET 6 HB3 0.13 -0.01 0.14 -0.04 2.03 2.26 2kvsA3 MET 6 HG2 -0.02 0.09 0.03 -0.04 2.63 2.70 2kvsA3 MET 6 HG3 -0.02 -0.06 0.07 -0.04 2.56 2.51 2kvsA3 MET 6 HE3 0.03 0.03 0.05 -0.04 2.10 2.17 2kvsA3 THR 7 H 0.09 0.21 -0.71 -0.55 8.28 7.32 2kvsA3 THR 7 HA 0.05 0.07 0.33 -0.75 4.39 4.08 2kvsA3 THR 7 HB -0.07 0.02 -0.03 -0.04 4.32 4.20 2kvsA3 THR 7 HG23 0.15 0.06 0.05 -0.04 1.22 1.44 2kvsA3 PHE 8 H 0.19 0.25 -0.29 -0.55 8.34 7.94 2kvsA3 PHE 8 HA -0.15 0.07 0.46 -0.75 4.62 4.24 2kvsA3 PHE 8 HB2 0.02 0.01 0.09 -0.04 3.15 3.22 2kvsA3 PHE 8 HB3 0.03 0.04 0.08 -0.04 3.06 3.16 2kvsA3 PHE 8 HD2 -0.00 0.00 -0.03 -0.04 7.28 7.21 2kvsA3 PHE 8 HE2 0.04 0.03 0.02 -0.04 7.38 7.43 2kvsA3 PHE 8 HZ 0.04 0.01 -0.04 -0.04 7.32 7.30 2kvsA3 TYR 9 H 0.21 0.18 -0.16 -0.55 8.29 7.97 2kvsA3 TYR 9 HA -0.31 0.01 0.43 -0.75 4.56 3.93 2kvsA3 TYR 9 HB2 0.02 -0.04 0.11 -0.04 3.06 3.10 2kvsA3 TYR 9 HB3 -0.01 0.14 0.15 -0.04 2.98 3.23 2kvsA3 TYR 9 HD2 -0.04 -0.03 -0.02 -0.04 7.15 7.02 2kvsA3 TYR 9 HE2 -0.01 0.05 0.01 -0.04 6.85 6.87 2kvsA3 ASN 10 H 0.05 0.59 -0.09 -0.55 8.53 8.53 2kvsA3 ASN 10 HA -0.14 0.03 0.33 -0.75 4.76 4.22 2kvsA3 ASN 10 HB2 0.03 -0.02 -0.01 -0.04 2.88 2.84 2kvsA3 ASN 10 HB3 0.01 0.11 0.10 -0.04 2.79 2.97 2kvsA3 ASN 10 HD21 0.06 -0.02 -0.04 -0.04 7.03 6.98 2kvsA3 ASN 10 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 2kvsA3 PHE 11 H 0.01 0.42 -0.40 -0.55 8.34 7.81 2kvsA3 PHE 11 HA -0.06 0.06 0.44 -0.75 4.62 4.30 2kvsA3 PHE 11 HB2 -0.19 0.06 0.13 -0.04 3.15 3.10 2kvsA3 PHE 11 HB3 -0.16 0.08 0.19 -0.04 3.06 3.12 2kvsA3 PHE 11 HD2 0.14 -0.01 -0.08 -0.04 7.28 7.29 2kvsA3 PHE 11 HE2 0.12 -0.00 -0.07 -0.04 7.38 7.39 2kvsA3 PHE 11 HZ 0.15 0.00 -0.05 -0.04 7.32 7.38 2kvsA3 ILE 12 H -0.06 0.40 -0.01 -0.55 8.25 8.03 2kvsA3 ILE 12 HA 0.19 0.05 0.35 -0.75 4.18 4.02 2kvsA3 ILE 12 HB -0.09 0.02 0.09 -0.04 1.89 1.86 2kvsA3 ILE 12 HG12 -0.01 -0.09 -0.01 -0.04 1.49 1.34 2kvsA3 ILE 12 HG13 -0.02 0.00 -0.09 -0.04 1.21 1.06 2kvsA3 ILE 12 HG23 -0.28 0.03 0.07 -0.04 0.93 0.71 2kvsA3 ILE 12 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.87 2kvsA3 MET 13 H -0.31 0.54 -0.32 -0.55 8.47 7.84 2kvsA3 MET 13 HA -0.25 -0.03 0.44 -0.75 4.52 3.94 2kvsA3 MET 13 HB2 -0.28 0.21 0.08 -0.04 2.15 2.12 2kvsA3 MET 13 HB3 -0.23 -0.04 0.03 -0.04 2.03 1.74 2kvsA3 MET 13 HG2 -0.65 -0.06 -0.00 -0.04 2.63 1.88 2kvsA3 MET 13 HG3 -1.05 0.30 -0.01 -0.04 2.56 1.76 2kvsA3 MET 13 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.96 2kvsA3 GLY 14 H -0.31 0.47 -0.48 -0.55 8.43 7.57 2kvsA3 GLY 14 HA2 -0.34 0.04 0.48 -0.51 4.01 3.69 2kvsA3 GLY 14 HA3 -0.64 0.09 0.32 -0.51 4.01 3.28 2kvsA3 PHE 15 H -0.15 0.47 -0.42 -0.55 8.34 7.69 2kvsA3 PHE 15 HA -0.10 0.18 0.80 -0.75 4.62 4.75 2kvsA3 PHE 15 HB2 -0.10 0.04 0.06 -0.04 3.15 3.11 2kvsA3 PHE 15 HB3 -0.08 -0.07 0.14 -0.04 3.06 3.00 2kvsA3 PHE 15 HD2 -0.18 0.00 -0.02 -0.04 7.28 7.04 2kvsA3 PHE 15 HE2 -0.60 -0.00 -0.07 -0.04 7.38 6.67 2kvsA3 PHE 15 HZ -0.26 -0.00 -0.05 -0.04 7.32 6.96 2kvsA3 GLN 16 H -0.08 0.36 -0.25 -0.55 8.47 7.96 2kvsA3 GLN 16 HA 0.02 0.03 0.47 -0.75 4.36 4.13 2kvsA3 GLN 16 HB2 -0.08 -0.01 0.11 -0.04 2.15 2.14 2kvsA3 GLN 16 HB3 -0.08 0.17 0.14 -0.04 2.02 2.21 2kvsA3 GLN 16 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.32 2kvsA3 GLN 16 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 2kvsA3 GLN 16 HE21 0.02 0.02 0.20 -0.04 6.97 7.17 2kvsA3 GLN 16 HE22 0.03 -0.07 -0.05 -0.04 7.69 7.56 2kvsA3 ASN 17 H -0.04 0.15 -0.30 -0.55 8.53 7.79 2kvsA3 ASN 17 HA -0.02 0.08 0.26 -0.75 4.76 4.34 2kvsA3 ASN 17 HB2 -0.05 0.03 0.06 -0.04 2.88 2.88 2kvsA3 ASN 17 HB3 -0.04 0.02 0.09 -0.04 2.79 2.82 2kvsA3 ASN 17 HD21 -0.01 0.03 0.08 -0.04 7.03 7.09 2kvsA3 ASN 17 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 2kvsA3 ASP 18 H 0.02 0.51 -0.77 -0.55 8.40 7.61 2kvsA3 ASP 18 HA 0.01 0.05 0.50 -0.75 4.63 4.45 2kvsA3 ASP 18 HB2 0.02 0.11 -0.32 -0.04 2.71 2.48 2kvsA3 ASP 18 HB3 0.04 0.00 -0.17 -0.04 2.70 2.53 2kvsA3 ASN 19 H 0.02 0.15 0.07 -0.55 8.53 8.23 2kvsA3 ASN 19 HA 0.03 0.06 0.48 -0.75 4.76 4.58 2kvsA3 ASN 19 HB2 0.02 0.00 0.21 -0.04 2.88 3.07 2kvsA3 ASN 19 HB3 0.02 0.00 0.07 -0.04 2.79 2.84 2kvsA3 ASN 19 HD21 0.01 -0.01 0.09 -0.04 7.03 7.08 2kvsA3 ASN 19 HD22 0.01 0.04 0.02 -0.04 7.74 7.76 2kvsA3 THR 20 H 0.05 0.37 0.40 -0.55 8.28 8.55 2kvsA3 THR 20 HA 0.10 0.26 0.93 -0.75 4.39 4.92 2kvsA3 THR 20 HB 0.25 -0.09 0.11 -0.04 4.32 4.55 2kvsA3 THR 20 HG23 0.08 0.07 -0.22 -0.04 1.22 1.10 2kvsA3 PRO 21 HA -0.07 0.10 0.44 -0.51 4.44 4.40 2kvsA3 PRO 21 HB2 -0.47 0.02 -0.00 -0.04 2.28 1.78 2kvsA3 PRO 21 HB3 -0.17 0.03 0.11 -0.04 2.02 1.96 2kvsA3 PRO 21 HG2 -0.06 0.07 0.08 -0.04 2.03 2.08 2kvsA3 PRO 21 HG3 -0.04 0.08 0.07 -0.04 2.03 2.10 2kvsA3 PRO 21 HD2 0.15 0.10 0.23 -0.04 3.68 4.12 2kvsA3 PRO 21 HD3 0.05 0.28 0.19 -0.04 3.65 4.12 2kvsA3 PHE 22 H 0.20 0.10 -0.40 -0.55 8.34 7.68 2kvsA3 PHE 22 HA -0.02 0.16 0.56 -0.75 4.62 4.57 2kvsA3 PHE 22 HB2 -0.04 0.04 0.07 -0.04 3.15 3.17 2kvsA3 PHE 22 HB3 -0.05 0.04 0.03 -0.04 3.06 3.04 2kvsA3 PHE 22 HD2 -0.03 -0.02 0.03 -0.04 7.28 7.22 2kvsA3 PHE 22 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2kvsA3 PHE 22 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 2kvsA3 GLY 23 H 0.16 0.13 -0.06 -0.55 8.43 8.11 2kvsA3 GLY 23 HA2 0.07 0.05 0.37 -0.51 4.01 3.99 2kvsA3 GLY 23 HA3 0.07 0.20 0.35 -0.51 4.01 4.13 2kvsA3 ILE 24 H 0.03 0.24 -0.64 -0.55 8.25 7.33 2kvsA3 ILE 24 HA 0.04 0.05 0.38 -0.75 4.18 3.89 2kvsA3 ILE 24 HB -0.03 0.16 -0.02 -0.04 1.89 1.96 2kvsA3 ILE 24 HG12 0.02 -0.00 0.01 -0.04 1.49 1.47 2kvsA3 ILE 24 HG13 0.00 0.13 0.05 -0.04 1.21 1.35 2kvsA3 ILE 24 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.89 2kvsA3 ILE 24 HD13 -0.02 0.00 0.02 -0.04 0.88 0.85 2kvsA3 LEU 25 H 0.02 0.56 -0.41 -0.55 8.37 7.99 2kvsA3 LEU 25 HA -0.03 -0.01 0.48 -0.75 4.35 4.04 2kvsA3 LEU 25 HB2 0.01 0.06 0.18 -0.04 1.64 1.84 2kvsA3 LEU 25 HB3 0.04 0.03 0.12 -0.04 1.64 1.79 2kvsA3 LEU 25 HG 0.11 0.05 0.03 -0.04 1.64 1.78 2kvsA3 LEU 25 HD13 0.15 -0.02 -0.26 -0.04 0.93 0.76 2kvsA3 LEU 25 HD23 -0.06 -0.05 0.09 -0.04 0.89 0.82 2kvsA3 ALA 26 H 0.06 0.28 -0.12 -0.55 8.40 8.08 2kvsA3 ALA 26 HA 0.26 0.00 0.36 -0.75 4.34 4.21 2kvsA3 ALA 26 HB3 0.02 0.04 0.03 -0.04 1.41 1.47 2kvsA3 GLU 27 H 0.09 0.36 -0.21 -0.55 8.60 8.30 2kvsA3 GLU 27 HA 0.09 0.07 0.43 -0.75 4.29 4.13 2kvsA3 GLU 27 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 2kvsA3 GLU 27 HB3 0.07 0.08 0.18 -0.04 1.99 2.28 2kvsA3 GLU 27 HG2 0.04 0.00 -0.30 -0.04 2.34 2.05 2kvsA3 GLU 27 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2kvsA3 HIS 28 H 0.15 0.67 -0.10 -0.55 8.41 8.58 2kvsA3 HIS 28 HA 0.03 0.03 0.30 -0.75 4.63 4.24 2kvsA3 HIS 28 HB2 -0.02 0.12 0.16 -0.04 3.26 3.47 2kvsA3 HIS 28 HB3 -0.05 0.02 0.14 -0.04 3.20 3.27 2kvsA3 HIS 28 HD2 0.21 -0.01 -0.13 -0.04 6.97 7.00 2kvsA3 HIS 28 HE1 0.08 0.00 0.00 -0.04 7.75 7.80 2kvsA3 VAL 29 H 0.15 0.63 -0.06 -0.55 8.24 8.40 2kvsA3 VAL 29 HA 0.12 -0.01 0.51 -0.75 4.13 3.99 2kvsA3 VAL 29 HB 0.06 -0.10 0.07 -0.04 2.12 2.11 2kvsA3 VAL 29 HG13 0.20 0.03 0.04 -0.04 0.97 1.20 2kvsA3 VAL 29 HG23 0.07 0.05 0.00 -0.04 0.95 1.03 2kvsA3 SER 30 H 0.03 0.36 -0.42 -0.55 8.46 7.88 2kvsA3 SER 30 HA -0.12 0.04 0.39 -0.75 4.49 4.04 2kvsA3 SER 30 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2kvsA3 SER 30 HB3 0.04 0.14 0.15 -0.04 3.93 4.22 2kvsA3 GLU 31 H -0.03 0.43 -0.15 -0.55 8.60 8.31 2kvsA3 GLU 31 HA -0.04 0.03 0.45 -0.75 4.29 3.96 2kvsA3 GLU 31 HB2 -0.08 -0.04 0.06 -0.04 2.09 1.99 2kvsA3 GLU 31 HB3 -0.22 0.14 0.20 -0.04 1.99 2.07 2kvsA3 GLU 31 HG2 -0.12 0.03 -0.24 -0.04 2.34 1.97 2kvsA3 GLU 31 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.22 2kvsA3 ASP 32 H -0.05 0.40 -0.18 -0.55 8.40 8.02 2kvsA3 ASP 32 HA -0.02 0.03 0.47 -0.75 4.63 4.35 2kvsA3 ASP 32 HB2 0.05 -0.00 0.12 -0.04 2.71 2.84 2kvsA3 ASP 32 HB3 0.03 -0.02 0.25 -0.04 2.70 2.92 2kvsA3 LYS 33 H -0.01 0.15 0.10 -0.55 8.42 8.11 2kvsA3 LYS 33 HA -0.01 0.24 0.63 -0.75 4.32 4.42 2kvsA3 LYS 33 HB2 0.03 -0.12 0.07 -0.04 1.87 1.81 2kvsA3 LYS 33 HB3 0.06 -0.02 0.03 -0.04 1.79 1.82 2kvsA3 LYS 33 HG2 -0.01 0.19 0.05 -0.04 1.46 1.66 2kvsA3 LYS 33 HG3 0.01 -0.08 -0.44 -0.04 1.46 0.90 2kvsA3 LYS 33 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 2kvsA3 LYS 33 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 2kvsA3 LYS 33 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2kvsA3 LYS 33 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 2kvsA3 ALA 34 H -0.02 0.03 0.20 -0.55 8.40 8.06 2kvsA3 ALA 34 HA -0.10 -0.07 0.26 -0.75 4.34 3.68 2kvsA3 ALA 34 HB3 -0.26 0.07 -0.01 -0.04 1.41 1.18 2kvsA3 PHE 35 H 0.11 -0.02 -0.56 -0.55 8.34 7.32 2kvsA3 PHE 35 HA -0.05 0.21 0.67 -0.75 4.62 4.70 2kvsA3 PHE 35 HB2 -0.04 0.10 -0.06 -0.04 3.15 3.11 2kvsA3 PHE 35 HB3 -0.04 -0.08 -0.01 -0.04 3.06 2.89 2kvsA3 PHE 35 HD2 -0.02 -0.05 -0.14 -0.04 7.28 7.03 2kvsA3 PHE 35 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.27 2kvsA3 PHE 35 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2kvsA3 PRO 36 HA -0.22 -0.10 0.28 -0.51 4.44 3.90 2kvsA3 PRO 36 HB2 -0.39 0.09 0.04 -0.04 2.28 1.98 2kvsA3 PRO 36 HB3 -0.20 -0.04 -0.09 -0.04 2.02 1.65 2kvsA3 PRO 36 HG2 -0.24 0.08 0.05 -0.04 2.03 1.88 2kvsA3 PRO 36 HG3 -0.16 -0.03 -0.02 -0.04 2.03 1.78 2kvsA3 PRO 36 HD2 -0.79 0.15 0.16 -0.04 3.68 3.15 2kvsA3 PRO 36 HD3 -0.19 0.32 0.28 -0.04 3.65 4.01 2kvsA3 ARG 37 H -0.13 -0.02 0.22 -0.55 8.46 7.98 2kvsA3 ARG 37 HA -0.02 0.26 0.76 -0.75 4.34 4.59 2kvsA3 ARG 37 HB2 -0.01 -0.12 0.13 -0.04 1.90 1.86 2kvsA3 ARG 37 HB3 0.04 0.02 0.02 -0.04 1.80 1.85 2kvsA3 ARG 37 HG2 0.17 0.02 -0.05 -0.04 1.67 1.77 2kvsA3 ARG 37 HG3 0.15 0.18 -0.22 -0.04 1.67 1.74 2kvsA3 ARG 37 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.19 2kvsA3 ARG 37 HD3 0.09 0.02 -0.02 -0.04 3.22 3.27 2kvsA3 LEU 38 H -0.06 -0.24 0.13 -0.55 8.37 7.65 2kvsA3 LEU 38 HA -0.01 0.22 0.66 -0.75 4.35 4.46 2kvsA3 LEU 38 HB2 0.03 0.15 -0.28 -0.04 1.64 1.50 2kvsA3 LEU 38 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.59 2kvsA3 LEU 38 HG 0.02 0.03 0.09 -0.04 1.64 1.73 2kvsA3 LEU 38 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 2kvsA3 LEU 38 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.70 2kvsA3 GLU 39 H -0.05 -0.07 0.12 -0.55 8.60 8.06 2kvsA3 GLU 39 HA 0.03 0.11 0.42 -0.75 4.29 4.09 2kvsA3 GLU 39 HB2 -0.05 0.04 0.10 -0.04 2.09 2.13 2kvsA3 GLU 39 HB3 0.07 0.05 0.06 -0.04 1.99 2.13 2kvsA3 GLU 39 HG2 -0.15 0.02 0.05 -0.04 2.34 2.23 2kvsA3 GLU 39 HG3 -0.30 0.06 0.03 -0.04 2.34 2.09 2kvsA3 GLU 40 H -0.05 0.69 -0.04 -0.55 8.60 8.65 2kvsA3 GLU 40 HA -0.13 0.09 0.60 -0.75 4.29 4.10 2kvsA3 GLU 40 HB2 -0.07 0.01 0.06 -0.04 2.09 2.04 2kvsA3 GLU 40 HB3 -0.07 0.03 -0.03 -0.04 1.99 1.88 2kvsA3 GLU 40 HG2 -0.04 0.15 0.09 -0.04 2.34 2.50 2kvsA3 GLU 40 HG3 -0.05 -0.04 -0.18 -0.04 2.34 2.02 2kvsA3 ARG 41 H -0.07 0.07 -0.20 -0.55 8.46 7.71 2kvsA3 ARG 41 HA -0.12 0.19 0.76 -0.75 4.34 4.41 2kvsA3 ARG 41 HB2 -0.02 -0.03 0.16 -0.04 1.90 1.98 2kvsA3 ARG 41 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2kvsA3 ARG 41 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.67 2kvsA3 ARG 41 HG3 -0.04 -0.05 -0.10 -0.04 1.67 1.45 2kvsA3 ARG 41 HD2 -0.01 0.07 0.01 -0.04 3.22 3.25 2kvsA3 ARG 41 HD3 -0.01 0.00 0.05 -0.04 3.22 3.22 2kvsA3 HIS 42 H -0.19 0.29 0.17 -0.55 8.41 8.14 2kvsA3 HIS 42 HA -0.04 0.09 0.27 -0.75 4.63 4.20 2kvsA3 HIS 42 HB2 0.04 0.02 0.07 -0.04 3.26 3.36 2kvsA3 HIS 42 HB3 0.01 0.01 0.09 -0.04 3.20 3.27 2kvsA3 HIS 42 HD2 -0.02 -0.07 0.01 -0.04 6.97 6.85 2kvsA3 HIS 42 HE1 0.09 0.05 0.07 -0.04 7.75 7.91 2kvsA3 GLN 43 H 0.07 0.07 -0.38 -0.55 8.47 7.68 2kvsA3 GLN 43 HA 0.03 0.09 0.35 -0.75 4.36 4.08 2kvsA3 GLN 43 HB2 0.04 0.03 0.07 -0.04 2.15 2.24 2kvsA3 GLN 43 HB3 0.02 -0.02 0.02 -0.04 2.02 2.00 2kvsA3 GLN 43 HG2 -0.00 0.00 -0.21 -0.04 2.40 2.15 2kvsA3 GLN 43 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 2kvsA3 GLN 43 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2kvsA3 GLN 43 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 2kvsA3 VAL 44 H 0.01 0.33 -0.19 -0.55 8.24 7.85 2kvsA3 VAL 44 HA -0.03 0.10 0.39 -0.75 4.13 3.84 2kvsA3 VAL 44 HB -0.05 0.01 0.07 -0.04 2.12 2.11 2kvsA3 VAL 44 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2kvsA3 VAL 44 HG23 0.14 0.10 -0.02 -0.04 0.95 1.13 2kvsA3 ILE 45 H 0.00 0.29 -0.36 -0.55 8.25 7.63 2kvsA3 ILE 45 HA 0.06 0.02 0.38 -0.75 4.18 3.89 2kvsA3 ILE 45 HB -0.23 0.16 0.14 -0.04 1.89 1.92 2kvsA3 ILE 45 HG12 -0.09 0.04 0.03 -0.04 1.49 1.42 2kvsA3 ILE 45 HG13 -0.22 -0.02 0.04 -0.04 1.21 0.96 2kvsA3 ILE 45 HG23 -1.02 -0.01 -0.07 -0.04 0.93 -0.22 2kvsA3 ILE 45 HD13 -0.19 0.02 -0.00 -0.04 0.88 0.67 2kvsA3 ARG 46 H -0.05 0.32 -0.17 -0.55 8.46 8.01 2kvsA3 ARG 46 HA -0.03 0.01 0.38 -0.75 4.34 3.94 2kvsA3 ARG 46 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 2kvsA3 ARG 46 HB3 -0.01 0.17 0.10 -0.04 1.80 2.03 2kvsA3 ARG 46 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 2kvsA3 ARG 46 HG3 -0.00 -0.00 0.00 -0.04 1.67 1.63 2kvsA3 ARG 46 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 2kvsA3 ARG 46 HD3 -0.01 0.03 -0.54 -0.04 3.22 2.66 2kvsA3 ALA 47 H -0.01 0.18 -0.38 -0.55 8.40 7.64 2kvsA3 ALA 47 HA -0.03 0.05 0.40 -0.75 4.34 4.02 2kvsA3 ALA 47 HB3 -0.10 0.04 0.09 -0.04 1.41 1.39 2kvsA3 TYR 48 H 0.07 0.53 -0.07 -0.55 8.29 8.27 2kvsA3 TYR 48 HA -0.02 0.04 0.31 -0.75 4.56 4.13 2kvsA3 TYR 48 HB2 -0.04 0.15 0.22 -0.04 3.06 3.36 2kvsA3 TYR 48 HB3 0.02 -0.03 -0.02 -0.04 2.98 2.92 2kvsA3 TYR 48 HD2 -0.05 0.04 -0.15 -0.04 7.15 6.96 2kvsA3 TYR 48 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.68 2kvsA3 VAL 49 H 0.16 0.40 -0.10 -0.55 8.24 8.15 2kvsA3 VAL 49 HA 0.47 -0.04 0.36 -0.75 4.13 4.17 2kvsA3 VAL 49 HB 0.17 -0.06 -0.01 -0.04 2.12 2.18 2kvsA3 VAL 49 HG13 0.17 0.02 0.04 -0.04 0.97 1.17 2kvsA3 VAL 49 HG23 0.06 0.06 0.09 -0.04 0.95 1.11 2kvsA3 MET 50 H 0.06 0.34 -0.20 -0.55 8.47 8.12 2kvsA3 MET 50 HA 0.05 0.07 0.41 -0.75 4.52 4.30 2kvsA3 MET 50 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 2kvsA3 MET 50 HB3 0.02 -0.03 0.06 -0.04 2.03 2.04 2kvsA3 MET 50 HG2 0.02 -0.07 0.01 -0.04 2.63 2.56 2kvsA3 MET 50 HG3 0.03 0.09 0.11 -0.04 2.56 2.75 2kvsA3 MET 50 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2kvsA3 SER 51 H 0.01 0.42 -0.32 -0.55 8.46 8.03 2kvsA3 SER 51 HA -0.02 0.10 0.64 -0.75 4.49 4.46 2kvsA3 SER 51 HB2 -0.06 -0.06 0.05 -0.04 3.95 3.84 2kvsA3 SER 51 HB3 -0.08 0.03 0.03 -0.04 3.93 3.87 2kvsA3 ASN 52 H -0.00 0.19 -0.45 -0.55 8.53 7.73 2kvsA3 ASN 52 HA -0.09 0.14 0.84 -0.75 4.76 4.89 2kvsA3 ASN 52 HB2 -0.26 0.02 0.13 -0.04 2.88 2.73 2kvsA3 ASN 52 HB3 -0.40 -0.09 0.00 -0.04 2.79 2.25 2kvsA3 ASN 52 HD21 0.01 0.50 -0.03 -0.04 7.03 7.47 2kvsA3 ASN 52 HD22 0.01 -0.09 -0.09 -0.04 7.74 7.53 2kvsA3 TYR 53 H -0.03 0.23 0.25 -0.55 8.29 8.18 2kvsA3 TYR 53 HA -0.00 -0.01 0.41 -0.75 4.56 4.21 2kvsA3 TYR 53 HB2 -0.01 0.12 0.12 -0.04 3.06 3.25 2kvsA3 TYR 53 HB3 -0.05 -0.22 0.12 -0.04 2.98 2.79 2kvsA3 TYR 53 HD2 -0.04 -0.03 0.09 -0.04 7.15 7.13 2kvsA3 TYR 53 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 2kvsA3 THR 54 H 0.11 0.08 0.23 -0.55 8.28 8.15 2kvsA3 THR 54 HA 0.06 0.29 0.83 -0.75 4.39 4.82 2kvsA3 THR 54 HB 0.04 0.12 0.06 -0.04 4.32 4.50 2kvsA3 THR 54 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 2kvsA3 ASP 55 H 0.09 0.01 0.07 -0.55 8.40 8.02 2kvsA3 ASP 55 HA 0.02 0.10 0.49 -0.75 4.63 4.49 2kvsA3 ASP 55 HB2 -0.10 -0.05 0.20 -0.04 2.71 2.71 2kvsA3 ASP 55 HB3 -0.06 0.00 0.10 -0.04 2.70 2.69 2kvsA3 HIS 56 H 0.10 0.27 0.28 -0.55 8.41 8.51 2kvsA3 HIS 56 HA -0.00 0.11 0.29 -0.75 4.63 4.28 2kvsA3 HIS 56 HB2 -0.01 0.12 0.17 -0.04 3.26 3.50 2kvsA3 HIS 56 HB3 -0.04 -0.03 0.12 -0.04 3.20 3.21 2kvsA3 HIS 56 HD2 -0.02 -0.01 -0.15 -0.04 6.97 6.74 2kvsA3 HIS 56 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 2kvsA3 GLN 57 H -0.02 0.09 -0.19 -0.55 8.47 7.81 2kvsA3 GLN 57 HA -0.21 0.08 0.41 -0.75 4.36 3.89 2kvsA3 GLN 57 HB2 -0.14 -0.05 0.07 -0.04 2.15 1.98 2kvsA3 GLN 57 HB3 -0.28 0.21 -0.07 -0.04 2.02 1.84 2kvsA3 GLN 57 HG2 -0.24 0.04 -0.00 -0.04 2.40 2.16 2kvsA3 GLN 57 HG3 -0.48 0.00 -0.04 -0.04 2.39 1.83 2kvsA3 GLN 57 HE21 0.04 0.04 -0.14 -0.04 6.97 6.86 2kvsA3 GLN 57 HE22 0.11 0.05 -0.04 -0.04 7.69 7.76 2kvsA3 LEU 58 H -0.13 0.09 -0.25 -0.55 8.37 7.54 2kvsA3 LEU 58 HA -0.12 0.08 0.46 -0.75 4.35 4.02 2kvsA3 LEU 58 HB2 -0.28 0.07 0.11 -0.04 1.64 1.49 2kvsA3 LEU 58 HB3 -0.49 0.02 0.04 -0.04 1.64 1.17 2kvsA3 LEU 58 HG -0.21 -0.08 0.04 -0.04 1.64 1.34 2kvsA3 LEU 58 HD13 -0.67 0.00 0.03 -0.04 0.93 0.25 2kvsA3 LEU 58 HD23 -0.17 0.02 -0.14 -0.04 0.89 0.55 2kvsA3 ILE 59 H -0.09 0.54 -0.14 -0.55 8.25 8.02 2kvsA3 ILE 59 HA 0.00 0.02 0.41 -0.75 4.18 3.86 2kvsA3 ILE 59 HB -0.10 0.02 0.05 -0.04 1.89 1.82 2kvsA3 ILE 59 HG12 0.08 0.02 -0.24 -0.04 1.49 1.31 2kvsA3 ILE 59 HG13 0.02 0.06 -0.19 -0.04 1.21 1.06 2kvsA3 ILE 59 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2kvsA3 ILE 59 HD13 0.05 0.08 -0.26 -0.04 0.88 0.72 2kvsA3 GLU 60 H -0.20 0.66 -0.01 -0.55 8.60 8.50 2kvsA3 GLU 60 HA -0.07 -0.00 0.28 -0.75 4.29 3.74 2kvsA3 GLU 60 HB2 -0.50 0.05 0.14 -0.04 2.09 1.74 2kvsA3 GLU 60 HB3 -0.06 0.02 0.12 -0.04 1.99 2.03 2kvsA3 GLU 60 HG2 0.11 -0.01 -0.17 -0.04 2.34 2.23 2kvsA3 GLU 60 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 2kvsA3 THR 61 H 0.05 0.42 -0.26 -0.55 8.28 7.95 2kvsA3 THR 61 HA 0.13 0.01 0.41 -0.75 4.39 4.19 2kvsA3 THR 61 HB 0.09 0.11 0.14 -0.04 4.32 4.62 2kvsA3 THR 61 HG23 0.10 0.00 -0.05 -0.04 1.22 1.23 2kvsA3 THR 62 H 0.08 0.40 -0.36 -0.55 8.28 7.86 2kvsA3 THR 62 HA 0.42 0.00 0.39 -0.75 4.39 4.44 2kvsA3 THR 62 HB 0.07 0.17 0.26 -0.04 4.32 4.77 2kvsA3 THR 62 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.92 2kvsA3 ASN 63 H 0.04 0.52 0.06 -0.55 8.53 8.60 2kvsA3 ASN 63 HA 0.02 -0.03 0.47 -0.75 4.76 4.47 2kvsA3 ASN 63 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 2kvsA3 ASN 63 HB3 0.01 0.01 0.10 -0.04 2.79 2.88 2kvsA3 ASN 63 HD21 0.01 -0.03 -0.20 -0.04 7.03 6.76 2kvsA3 ASN 63 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2kvsA3 ARG 64 H 0.04 0.53 -0.26 -0.55 8.46 8.21 2kvsA3 ARG 64 HA 0.00 -0.00 0.45 -0.75 4.34 4.03 2kvsA3 ARG 64 HB2 0.01 0.11 0.11 -0.04 1.90 2.09 2kvsA3 ARG 64 HB3 0.02 0.11 0.11 -0.04 1.80 1.99 2kvsA3 ARG 64 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.60 2kvsA3 ARG 64 HG3 -0.11 -0.03 -0.02 -0.04 1.67 1.47 2kvsA3 ARG 64 HD2 -0.06 0.02 -0.15 -0.04 3.22 2.99 2kvsA3 ARG 64 HD3 0.03 -0.03 -0.24 -0.04 3.22 2.94 2kvsA3 ALA 65 H 0.07 0.46 -0.24 -0.55 8.40 8.15 2kvsA3 ALA 65 HA -0.29 0.04 0.46 -0.75 4.34 3.80 2kvsA3 ALA 65 HB3 0.12 0.02 0.17 -0.04 1.41 1.68 2kvsA3 ILE 66 H 0.07 0.67 0.13 -0.55 8.25 8.58 2kvsA3 ILE 66 HA -0.02 -0.01 0.33 -0.75 4.18 3.73 2kvsA3 ILE 66 HB 0.00 0.04 0.15 -0.04 1.89 2.04 2kvsA3 ILE 66 HG12 0.03 0.13 0.11 -0.04 1.49 1.72 2kvsA3 ILE 66 HG13 -0.13 -0.06 0.02 -0.04 1.21 1.00 2kvsA3 ILE 66 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2kvsA3 ILE 66 HD13 0.00 -0.02 0.05 -0.04 0.88 0.86 2kvsA3 SER 67 H -0.01 0.51 -0.13 -0.55 8.46 8.28 2kvsA3 SER 67 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 2kvsA3 SER 67 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2kvsA3 SER 67 HB3 -0.00 0.09 0.14 -0.04 3.93 4.12 2kvsA3 LEU 68 H -0.04 0.42 -0.14 -0.55 8.37 8.07 2kvsA3 LEU 68 HA 0.02 0.00 0.45 -0.75 4.35 4.07 2kvsA3 LEU 68 HB2 -0.00 0.34 0.22 -0.04 1.64 2.15 2kvsA3 LEU 68 HB3 0.11 -0.05 0.04 -0.04 1.64 1.70 2kvsA3 LEU 68 HG 0.05 -0.01 0.05 -0.04 1.64 1.69 2kvsA3 LEU 68 HD13 0.03 -0.02 0.01 -0.04 0.93 0.92 2kvsA3 LEU 68 HD23 0.00 0.02 0.07 -0.04 0.89 0.95 2kvsA3 TYR 69 H -0.13 0.53 -0.28 -0.55 8.29 7.86 2kvsA3 TYR 69 HA -0.13 0.03 0.46 -0.75 4.56 4.17 2kvsA3 TYR 69 HB2 -0.63 0.13 0.10 -0.04 3.06 2.62 2kvsA3 TYR 69 HB3 -0.23 0.06 0.18 -0.04 2.98 2.95 2kvsA3 TYR 69 HD2 -0.09 0.01 -0.03 -0.04 7.15 6.99 2kvsA3 TYR 69 HE2 -0.14 -0.00 -0.04 -0.04 6.85 6.63 2kvsA3 MET 70 H 0.01 0.59 0.00 -0.55 8.47 8.52 2kvsA3 MET 70 HA -0.17 0.02 0.50 -0.75 4.52 4.12 2kvsA3 MET 70 HB2 -0.03 -0.04 0.06 -0.04 2.15 2.10 2kvsA3 MET 70 HB3 -0.01 -0.04 0.12 -0.04 2.03 2.06 2kvsA3 MET 70 HG2 0.00 0.24 0.25 -0.04 2.63 3.07 2kvsA3 MET 70 HG3 -0.01 0.06 0.00 -0.04 2.56 2.58 2kvsA3 MET 70 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00 2kvsA3 ALA 71 H -0.01 0.53 -0.15 -0.55 8.40 8.22 2kvsA3 ALA 71 HA 0.03 0.00 0.45 -0.75 4.34 4.07 2kvsA3 ALA 71 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2kvsA3 ASN 72 H -0.01 0.58 -0.22 -0.55 8.53 8.34 2kvsA3 ASN 72 HA 0.09 0.04 0.57 -0.75 4.76 4.70 2kvsA3 ASN 72 HB2 0.06 0.03 0.14 -0.04 2.88 3.07 2kvsA3 ASN 72 HB3 -0.05 0.10 0.21 -0.04 2.79 3.01 2kvsA3 ASN 72 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 2kvsA3 ASN 72 HD22 0.08 -0.00 -0.02 -0.04 7.74 7.75 2kvsA3 LEU 73 H -0.16 0.57 -0.05 -0.55 8.37 8.18 2kvsA3 LEU 73 HA -0.08 0.01 0.33 -0.75 4.35 3.85 2kvsA3 LEU 73 HB2 -0.39 0.15 0.18 -0.04 1.64 1.54 2kvsA3 LEU 73 HB3 -0.15 0.07 0.14 -0.04 1.64 1.66 2kvsA3 LEU 73 HG -0.20 -0.04 0.01 -0.04 1.64 1.37 2kvsA3 LEU 73 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.72 2kvsA3 LEU 73 HD23 -0.16 -0.00 0.02 -0.04 0.89 0.70 2kvsA3 GLU 74 H -0.02 0.51 -0.32 -0.55 8.60 8.22 2kvsA3 GLU 74 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 2kvsA3 GLU 74 HB2 -0.04 0.08 0.15 -0.04 2.09 2.24 2kvsA3 GLU 74 HB3 -0.12 0.12 0.16 -0.04 1.99 2.11 2kvsA3 GLU 74 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.27 2kvsA3 GLU 74 HG3 -0.09 -0.02 0.02 -0.04 2.34 2.21 2kvsA3 HIS 75 H 0.08 0.38 -0.08 -0.55 8.41 8.25 2kvsA3 HIS 75 HA 0.09 0.02 0.47 -0.75 4.63 4.45 2kvsA3 HIS 75 HB2 0.02 0.08 0.13 -0.04 3.26 3.46 2kvsA3 HIS 75 HB3 -0.00 0.01 0.11 -0.04 3.20 3.27 2kvsA3 HIS 75 HD2 -0.01 0.26 0.12 -0.04 6.97 7.30 2kvsA3 HIS 75 HE1 -0.15 -0.03 0.00 -0.04 7.75 7.52 2kvsA3 HIS 76 H 0.18 0.40 -0.40 -0.55 8.41 8.04 2kvsA3 HIS 76 HA -0.02 0.07 0.53 -0.75 4.63 4.46 2kvsA3 HIS 76 HB2 -0.03 0.11 -0.08 -0.04 3.26 3.22 2kvsA3 HIS 76 HB3 -0.05 0.01 0.02 -0.04 3.20 3.13 2kvsA3 HIS 76 HD2 -0.03 -0.00 -0.02 -0.04 6.97 6.87 2kvsA3 HIS 76 HE1 -0.10 -0.04 -0.02 -0.04 7.75 7.55 2kvsA3 HIS 77 H 0.17 0.52 -0.11 -0.55 8.41 8.45 2kvsA3 HIS 77 HA 0.00 0.05 0.73 -0.75 4.63 4.67 2kvsA3 HIS 77 HB2 0.02 -0.05 0.06 -0.04 3.26 3.26 2kvsA3 HIS 77 HB3 0.02 0.14 0.12 -0.04 3.20 3.44 2kvsA3 HIS 77 HD2 -0.01 0.01 -0.06 -0.04 6.97 6.86 2kvsA3 HIS 77 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 2kvsA3 HIS 78 H 0.14 0.29 -0.12 -0.55 8.41 8.18 2kvsA3 HIS 78 HA -0.12 -0.10 0.44 -0.75 4.63 4.10 2kvsA3 HIS 78 HB2 -0.08 0.17 0.10 -0.04 3.26 3.41 2kvsA3 HIS 78 HB3 0.05 0.07 0.19 -0.04 3.20 3.48 2kvsA3 HIS 78 HD2 0.06 0.05 -0.27 -0.04 6.97 6.77 2kvsA3 HIS 78 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 2kvsA3 HIS 79 H -0.18 0.06 0.21 -0.55 8.41 7.96 2kvsA3 HIS 79 HA -0.07 -0.05 0.36 -0.75 4.63 4.11 2kvsA3 HIS 79 HB2 0.07 -0.09 -0.01 -0.04 3.26 3.19 2kvsA3 HIS 79 HB3 0.12 0.25 0.11 -0.04 3.20 3.64 2kvsA3 HIS 79 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.90 2kvsA3 HIS 79 HE1 0.00 -0.03 0.02 -0.04 7.75 7.70 2kvsA3 HIS 80 H -0.14 0.09 -0.07 -0.55 8.41 7.74 2kvsA3 HIS 80 HA -0.20 0.09 0.30 -0.75 4.63 4.06 2kvsA3 HIS 80 HB2 -0.10 0.21 -0.41 -0.04 3.26 2.92 2kvsA3 HIS 80 HB3 -0.09 0.04 -0.17 -0.04 3.20 2.95 2kvsA3 HIS 80 HD2 -0.13 0.01 0.04 -0.04 6.97 6.84 2kvsA3 HIS 80 HE1 -0.03 -0.07 0.02 -0.04 7.75 7.62