============================================================================= 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 2.298 -1.658 -1.113 -99.200 -91.000 TYR 9 0.840 8.068 3.193 -5.637 -99.200 -91.000 PHE 11 1.000 -2.673 0.668 -6.717 -99.200 -91.000 PHE 15 1.000 -0.889 7.358 -10.187 -99.200 -91.000 PHE 22 1.000 -4.197 9.303 -2.386 -99.200 -91.000 HIS 28 0.900 7.249 10.615 4.633 -99.200 -91.000 PHE 35 1.000 18.153 -2.865 1.166 -99.200 -91.000 HIS 42 0.900 0.454 -7.489 0.685 -99.200 -91.000 TYR 48 0.840 5.343 -3.067 12.652 -99.200 -91.000 TYR 53 0.840 4.868 7.231 8.078 -99.200 -91.000 HIS 56 0.900 -7.024 10.114 9.295 -99.200 -91.000 TYR 69 0.840 -0.335 -6.257 -6.222 -99.200 -91.000 HIS 75 0.900 -13.193 -8.395 -7.940 -99.200 -91.000 HIS 76 0.900 -5.400 -11.258 -13.735 -99.200 -91.000 HIS 77 0.900 -8.503 -17.826 -9.340 -99.200 -91.000 HIS 78 0.900 -14.660 -16.214 -12.006 -99.200 -91.000 HIS 79 0.900 -8.452 -15.988 -17.275 -99.200 -91.000 HIS 80 0.900 -15.877 -15.334 -20.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA9 MET 1 HA 0.02 -0.06 0.16 -0.75 4.52 3.88 2kvsA9 MET 1 HB2 0.03 0.01 -0.03 -0.04 2.15 2.11 2kvsA9 MET 1 HB3 0.03 -0.05 0.10 -0.04 2.03 2.07 2kvsA9 MET 1 HG2 0.04 0.01 0.02 -0.04 2.63 2.65 2kvsA9 MET 1 HG3 0.03 -0.02 0.05 -0.04 2.56 2.58 2kvsA9 MET 1 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 2kvsA9 ALA 2 H 0.03 0.04 0.10 -0.55 8.40 8.02 2kvsA9 ALA 2 HA 0.02 0.02 0.51 -0.75 4.34 4.13 2kvsA9 ALA 2 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 2kvsA9 GLY 3 H 0.02 0.03 0.17 -0.55 8.43 8.10 2kvsA9 GLY 3 HA2 0.02 0.10 0.51 -0.51 4.01 4.13 2kvsA9 GLY 3 HA3 0.02 -0.03 0.35 -0.51 4.01 3.83 2kvsA9 ASP 4 H 0.02 0.04 0.08 -0.55 8.40 8.00 2kvsA9 ASP 4 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 2kvsA9 ASP 4 HB2 0.02 -0.05 -0.13 -0.04 2.71 2.51 2kvsA9 ASP 4 HB3 0.02 0.26 0.23 -0.04 2.70 3.17 2kvsA9 PRO 5 HA 0.05 0.24 0.55 -0.51 4.44 4.78 2kvsA9 PRO 5 HB2 0.05 -0.16 0.10 -0.04 2.28 2.22 2kvsA9 PRO 5 HB3 0.05 0.12 0.08 -0.04 2.02 2.22 2kvsA9 PRO 5 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2kvsA9 PRO 5 HG3 0.01 0.11 0.06 -0.04 2.03 2.17 2kvsA9 PRO 5 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 2kvsA9 PRO 5 HD3 0.01 0.10 0.23 -0.04 3.65 3.95 2kvsA9 MET 6 H 0.04 0.17 0.09 -0.55 8.47 8.23 2kvsA9 MET 6 HA 0.08 0.02 0.38 -0.75 4.52 4.25 2kvsA9 MET 6 HB2 0.05 0.34 0.04 -0.04 2.15 2.53 2kvsA9 MET 6 HB3 0.07 -0.03 0.03 -0.04 2.03 2.07 2kvsA9 MET 6 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.56 2kvsA9 MET 6 HG3 0.00 0.01 -0.23 -0.04 2.56 2.30 2kvsA9 MET 6 HE3 0.02 0.02 -0.07 -0.04 2.10 2.04 2kvsA9 THR 7 H 0.07 0.62 -0.74 -0.55 8.28 7.68 2kvsA9 THR 7 HA 0.08 0.08 0.34 -0.75 4.39 4.14 2kvsA9 THR 7 HB 0.15 0.04 -0.00 -0.04 4.32 4.46 2kvsA9 THR 7 HG23 0.13 0.09 0.07 -0.04 1.22 1.46 2kvsA9 PHE 8 H 0.02 0.07 -0.32 -0.55 8.34 7.56 2kvsA9 PHE 8 HA -0.34 0.11 0.38 -0.75 4.62 4.02 2kvsA9 PHE 8 HB2 -0.21 0.03 0.04 -0.04 3.15 2.96 2kvsA9 PHE 8 HB3 -0.04 -0.05 -0.02 -0.04 3.06 2.91 2kvsA9 PHE 8 HD2 -0.15 0.02 -0.15 -0.04 7.28 6.95 2kvsA9 PHE 8 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.14 2kvsA9 PHE 8 HZ -0.01 0.03 0.00 -0.04 7.32 7.30 2kvsA9 TYR 9 H 0.26 0.19 -0.33 -0.55 8.29 7.86 2kvsA9 TYR 9 HA 0.00 0.07 0.53 -0.75 4.56 4.40 2kvsA9 TYR 9 HB2 0.10 -0.05 0.08 -0.04 3.06 3.14 2kvsA9 TYR 9 HB3 0.04 0.16 0.16 -0.04 2.98 3.30 2kvsA9 TYR 9 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 2kvsA9 TYR 9 HE2 0.02 0.12 -0.02 -0.04 6.85 6.93 2kvsA9 ASN 10 H 0.13 0.52 0.00 -0.55 8.53 8.65 2kvsA9 ASN 10 HA -0.04 -0.01 0.40 -0.75 4.76 4.36 2kvsA9 ASN 10 HB2 0.08 -0.02 0.03 -0.04 2.88 2.92 2kvsA9 ASN 10 HB3 0.07 0.09 0.14 -0.04 2.79 3.06 2kvsA9 ASN 10 HD21 0.07 0.04 -0.22 -0.04 7.03 6.89 2kvsA9 ASN 10 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 2kvsA9 PHE 11 H 0.09 0.43 -0.39 -0.55 8.34 7.92 2kvsA9 PHE 11 HA -0.00 0.03 0.38 -0.75 4.62 4.27 2kvsA9 PHE 11 HB2 -0.08 0.01 0.11 -0.04 3.15 3.15 2kvsA9 PHE 11 HB3 -0.24 0.15 0.09 -0.04 3.06 3.02 2kvsA9 PHE 11 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.13 2kvsA9 PHE 11 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.21 2kvsA9 PHE 11 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.17 2kvsA9 ILE 12 H -0.05 0.27 -0.31 -0.55 8.25 7.61 2kvsA9 ILE 12 HA 0.20 0.13 0.76 -0.75 4.18 4.52 2kvsA9 ILE 12 HB 0.07 -0.01 -0.02 -0.04 1.89 1.88 2kvsA9 ILE 12 HG12 0.07 0.05 -0.08 -0.04 1.49 1.49 2kvsA9 ILE 12 HG13 0.07 -0.10 -0.09 -0.04 1.21 1.05 2kvsA9 ILE 12 HG23 -0.20 0.01 -0.01 -0.04 0.93 0.68 2kvsA9 ILE 12 HD13 0.14 -0.04 -0.10 -0.04 0.88 0.84 2kvsA9 MET 13 H -0.27 0.35 -0.04 -0.55 8.47 7.97 2kvsA9 MET 13 HA -0.35 -0.07 0.40 -0.75 4.52 3.74 2kvsA9 MET 13 HB2 -0.50 0.06 -0.04 -0.04 2.15 1.63 2kvsA9 MET 13 HB3 -0.18 0.10 0.11 -0.04 2.03 2.02 2kvsA9 MET 13 HG2 -0.11 0.01 -0.12 -0.04 2.63 2.37 2kvsA9 MET 13 HG3 -0.07 -0.06 0.04 -0.04 2.56 2.43 2kvsA9 MET 13 HE3 0.00 0.00 -0.03 -0.04 2.10 2.04 2kvsA9 GLY 14 H -0.17 0.11 0.14 -0.55 8.43 7.97 2kvsA9 GLY 14 HA2 -0.18 0.02 0.42 -0.51 4.01 3.76 2kvsA9 GLY 14 HA3 -0.41 0.28 0.78 -0.51 4.01 4.15 2kvsA9 PHE 15 H -0.36 0.57 -0.50 -0.55 8.34 7.50 2kvsA9 PHE 15 HA -0.06 0.07 0.45 -0.75 4.62 4.33 2kvsA9 PHE 15 HB2 -0.08 0.19 0.05 -0.04 3.15 3.27 2kvsA9 PHE 15 HB3 -0.06 -0.15 0.14 -0.04 3.06 2.94 2kvsA9 PHE 15 HD2 -0.14 -0.01 0.03 -0.04 7.28 7.13 2kvsA9 PHE 15 HE2 -0.25 0.16 0.05 -0.04 7.38 7.30 2kvsA9 PHE 15 HZ -0.22 -0.01 0.01 -0.04 7.32 7.06 2kvsA9 GLN 16 H -0.01 0.04 -0.46 -0.55 8.47 7.48 2kvsA9 GLN 16 HA 0.06 0.03 0.46 -0.75 4.36 4.16 2kvsA9 GLN 16 HB2 0.03 0.06 0.02 -0.04 2.15 2.22 2kvsA9 GLN 16 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2kvsA9 GLN 16 HG2 -0.03 -0.22 0.00 -0.04 2.40 2.10 2kvsA9 GLN 16 HG3 -0.00 0.10 -0.24 -0.04 2.39 2.21 2kvsA9 GLN 16 HE21 0.07 0.05 -0.03 -0.04 6.97 7.02 2kvsA9 GLN 16 HE22 0.01 -0.11 0.00 -0.04 7.69 7.55 2kvsA9 ASN 17 H -0.00 0.28 -0.32 -0.55 8.53 7.93 2kvsA9 ASN 17 HA 0.00 0.05 0.40 -0.75 4.76 4.46 2kvsA9 ASN 17 HB2 -0.03 0.01 0.15 -0.04 2.88 2.97 2kvsA9 ASN 17 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.83 2kvsA9 ASN 17 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2kvsA9 ASN 17 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2kvsA9 ASP 18 H 0.05 0.04 -0.29 -0.55 8.40 7.65 2kvsA9 ASP 18 HA 0.02 0.20 0.65 -0.75 4.63 4.75 2kvsA9 ASP 18 HB2 0.03 -0.15 0.19 -0.04 2.71 2.74 2kvsA9 ASP 18 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 2kvsA9 ASN 19 H 0.03 0.09 0.09 -0.55 8.53 8.19 2kvsA9 ASN 19 HA 0.03 0.31 0.83 -0.75 4.76 5.18 2kvsA9 ASN 19 HB2 0.02 0.04 -0.08 -0.04 2.88 2.82 2kvsA9 ASN 19 HB3 0.02 -0.03 0.09 -0.04 2.79 2.83 2kvsA9 ASN 19 HD21 0.02 0.09 -0.04 -0.04 7.03 7.06 2kvsA9 ASN 19 HD22 0.02 -0.03 0.00 -0.04 7.74 7.69 2kvsA9 THR 20 H 0.06 0.12 -0.09 -0.55 8.28 7.82 2kvsA9 THR 20 HA 0.08 0.20 0.69 -0.75 4.39 4.60 2kvsA9 THR 20 HB 0.25 -0.07 0.10 -0.04 4.32 4.55 2kvsA9 THR 20 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2kvsA9 PRO 21 HA -0.04 0.10 0.35 -0.51 4.44 4.34 2kvsA9 PRO 21 HB2 -0.32 0.07 0.03 -0.04 2.28 2.02 2kvsA9 PRO 21 HB3 -0.14 -0.01 0.05 -0.04 2.02 1.87 2kvsA9 PRO 21 HG2 -0.05 0.04 0.11 -0.04 2.03 2.09 2kvsA9 PRO 21 HG3 -0.03 0.10 0.11 -0.04 2.03 2.17 2kvsA9 PRO 21 HD2 0.13 0.07 0.25 -0.04 3.68 4.09 2kvsA9 PRO 21 HD3 0.04 0.29 0.31 -0.04 3.65 4.26 2kvsA9 PHE 22 H 0.21 0.10 -0.32 -0.55 8.34 7.78 2kvsA9 PHE 22 HA -0.04 0.10 0.47 -0.75 4.62 4.40 2kvsA9 PHE 22 HB2 -0.10 -0.04 0.06 -0.04 3.15 3.03 2kvsA9 PHE 22 HB3 -0.08 0.08 0.01 -0.04 3.06 3.02 2kvsA9 PHE 22 HD2 -0.06 -0.04 0.04 -0.04 7.28 7.18 2kvsA9 PHE 22 HE2 -0.04 0.03 -0.05 -0.04 7.38 7.27 2kvsA9 PHE 22 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 2kvsA9 GLY 23 H 0.17 0.10 -0.19 -0.55 8.43 7.96 2kvsA9 GLY 23 HA2 0.11 0.03 0.19 -0.51 4.01 3.82 2kvsA9 GLY 23 HA3 0.11 0.32 -0.02 -0.51 4.01 3.92 2kvsA9 ILE 24 H 0.05 0.48 -0.26 -0.55 8.25 7.97 2kvsA9 ILE 24 HA 0.05 0.09 0.42 -0.75 4.18 3.98 2kvsA9 ILE 24 HB -0.01 0.04 0.06 -0.04 1.89 1.94 2kvsA9 ILE 24 HG12 0.03 0.19 -0.24 -0.04 1.49 1.43 2kvsA9 ILE 24 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.03 2kvsA9 ILE 24 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 2kvsA9 ILE 24 HD13 0.04 0.01 -0.06 -0.04 0.88 0.83 2kvsA9 LEU 25 H -0.01 0.55 -0.24 -0.55 8.37 8.13 2kvsA9 LEU 25 HA -0.03 -0.02 0.43 -0.75 4.35 3.97 2kvsA9 LEU 25 HB2 -0.14 0.07 0.18 -0.04 1.64 1.71 2kvsA9 LEU 25 HB3 -0.03 0.18 0.18 -0.04 1.64 1.94 2kvsA9 LEU 25 HG -0.13 0.10 0.13 -0.04 1.64 1.70 2kvsA9 LEU 25 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.69 2kvsA9 LEU 25 HD23 -0.25 -0.04 0.05 -0.04 0.89 0.60 2kvsA9 ALA 26 H 0.05 0.42 -0.32 -0.55 8.40 8.01 2kvsA9 ALA 26 HA 0.13 -0.01 0.34 -0.75 4.34 4.04 2kvsA9 ALA 26 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 2kvsA9 GLU 27 H 0.10 0.36 -0.22 -0.55 8.60 8.30 2kvsA9 GLU 27 HA 0.13 0.07 0.54 -0.75 4.29 4.27 2kvsA9 GLU 27 HB2 0.07 0.11 0.10 -0.04 2.09 2.33 2kvsA9 GLU 27 HB3 0.06 -0.00 0.01 -0.04 1.99 2.01 2kvsA9 GLU 27 HG2 0.09 -0.02 -0.02 -0.04 2.34 2.35 2kvsA9 GLU 27 HG3 0.07 0.03 0.03 -0.04 2.34 2.44 2kvsA9 HIS 28 H 0.16 0.43 -0.19 -0.55 8.41 8.26 2kvsA9 HIS 28 HA 0.04 0.05 0.40 -0.75 4.63 4.37 2kvsA9 HIS 28 HB2 -0.01 0.08 0.07 -0.04 3.26 3.37 2kvsA9 HIS 28 HB3 -0.04 0.03 0.15 -0.04 3.20 3.30 2kvsA9 HIS 28 HD2 0.11 -0.00 -0.20 -0.04 6.97 6.83 2kvsA9 HIS 28 HE1 0.08 -0.01 -0.00 -0.04 7.75 7.78 2kvsA9 VAL 29 H 0.17 0.65 -0.10 -0.55 8.24 8.42 2kvsA9 VAL 29 HA 0.18 0.06 0.66 -0.75 4.13 4.27 2kvsA9 VAL 29 HB 0.15 -0.07 0.03 -0.04 2.12 2.19 2kvsA9 VAL 29 HG13 0.15 0.01 -0.00 -0.04 0.97 1.08 2kvsA9 VAL 29 HG23 0.21 0.06 0.01 -0.04 0.95 1.18 2kvsA9 SER 30 H 0.12 0.33 -0.26 -0.55 8.46 8.11 2kvsA9 SER 30 HA -0.04 0.01 0.50 -0.75 4.49 4.21 2kvsA9 SER 30 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2kvsA9 SER 30 HB3 0.08 0.02 0.16 -0.04 3.93 4.14 2kvsA9 GLU 31 H 0.02 0.11 -0.73 -0.55 8.60 7.45 2kvsA9 GLU 31 HA -0.02 0.03 0.50 -0.75 4.29 4.05 2kvsA9 GLU 31 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 2kvsA9 GLU 31 HB3 -0.10 0.20 0.12 -0.04 1.99 2.16 2kvsA9 GLU 31 HG2 -0.05 -0.03 -0.12 -0.04 2.34 2.10 2kvsA9 GLU 31 HG3 -0.05 -0.04 0.05 -0.04 2.34 2.26 2kvsA9 ASP 32 H 0.01 0.19 -0.34 -0.55 8.40 7.72 2kvsA9 ASP 32 HA 0.01 0.09 0.38 -0.75 4.63 4.35 2kvsA9 ASP 32 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 2kvsA9 ASP 32 HB3 0.03 -0.05 0.08 -0.04 2.70 2.71 2kvsA9 LYS 33 H 0.04 0.09 0.13 -0.55 8.42 8.13 2kvsA9 LYS 33 HA 0.05 0.18 0.37 -0.75 4.32 4.17 2kvsA9 LYS 33 HB2 0.15 -0.06 0.06 -0.04 1.87 1.98 2kvsA9 LYS 33 HB3 0.20 0.04 0.14 -0.04 1.79 2.13 2kvsA9 LYS 33 HG2 0.05 0.07 0.04 -0.04 1.46 1.58 2kvsA9 LYS 33 HG3 0.05 -0.05 0.11 -0.04 1.46 1.53 2kvsA9 LYS 33 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 2kvsA9 LYS 33 HD3 0.05 -0.01 0.03 -0.04 1.68 1.72 2kvsA9 LYS 33 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2kvsA9 LYS 33 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2kvsA9 ALA 34 H -0.01 -0.02 -0.67 -0.55 8.40 7.15 2kvsA9 ALA 34 HA -0.12 0.01 0.15 -0.75 4.34 3.63 2kvsA9 ALA 34 HB3 -0.27 0.09 -0.05 -0.04 1.41 1.14 2kvsA9 PHE 35 H 0.08 -0.01 -0.46 -0.55 8.34 7.39 2kvsA9 PHE 35 HA -0.03 0.26 0.92 -0.75 4.62 5.01 2kvsA9 PHE 35 HB2 -0.02 -0.08 0.01 -0.04 3.15 3.02 2kvsA9 PHE 35 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.94 2kvsA9 PHE 35 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.16 2kvsA9 PHE 35 HE2 -0.02 -0.02 -0.00 -0.04 7.38 7.30 2kvsA9 PHE 35 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 2kvsA9 PRO 36 HA -0.00 -0.04 0.44 -0.51 4.44 4.33 2kvsA9 PRO 36 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 2kvsA9 PRO 36 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.91 2kvsA9 PRO 36 HG2 -0.02 0.03 0.03 -0.04 2.03 2.02 2kvsA9 PRO 36 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.96 2kvsA9 PRO 36 HD2 0.03 0.12 0.17 -0.04 3.68 3.96 2kvsA9 PRO 36 HD3 -0.06 0.34 -0.07 -0.04 3.65 3.81 2kvsA9 ARG 37 H -0.04 0.06 0.21 -0.55 8.46 8.14 2kvsA9 ARG 37 HA -0.01 0.23 0.55 -0.75 4.34 4.35 2kvsA9 ARG 37 HB2 -0.02 0.11 0.10 -0.04 1.90 2.04 2kvsA9 ARG 37 HB3 -0.08 -0.12 0.17 -0.04 1.80 1.72 2kvsA9 ARG 37 HG2 -0.05 -0.01 -0.16 -0.04 1.67 1.41 2kvsA9 ARG 37 HG3 -0.03 0.05 0.02 -0.04 1.67 1.66 2kvsA9 ARG 37 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 2kvsA9 ARG 37 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.09 2kvsA9 LEU 38 H -0.12 0.06 0.13 -0.55 8.37 7.90 2kvsA9 LEU 38 HA -0.07 0.29 0.86 -0.75 4.35 4.68 2kvsA9 LEU 38 HB2 -0.24 0.00 0.04 -0.04 1.64 1.40 2kvsA9 LEU 38 HB3 -0.09 0.00 0.16 -0.04 1.64 1.67 2kvsA9 LEU 38 HG -0.11 -0.06 -0.16 -0.04 1.64 1.27 2kvsA9 LEU 38 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 2kvsA9 LEU 38 HD23 -0.04 0.07 -0.05 -0.04 0.89 0.83 2kvsA9 GLU 39 H -0.09 0.05 -0.20 -0.55 8.60 7.81 2kvsA9 GLU 39 HA -0.08 0.09 0.12 -0.75 4.29 3.66 2kvsA9 GLU 39 HB2 -0.07 0.01 -0.00 -0.04 2.09 1.99 2kvsA9 GLU 39 HB3 -0.09 0.06 0.08 -0.04 1.99 1.99 2kvsA9 GLU 39 HG2 -0.05 0.08 -0.01 -0.04 2.34 2.32 2kvsA9 GLU 39 HG3 -0.09 0.05 -0.08 -0.04 2.34 2.18 2kvsA9 GLU 40 H -0.07 0.22 -1.04 -0.55 8.60 7.17 2kvsA9 GLU 40 HA -0.09 0.08 0.38 -0.75 4.29 3.91 2kvsA9 GLU 40 HB2 -0.05 0.04 -0.01 -0.04 2.09 2.03 2kvsA9 GLU 40 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.93 2kvsA9 GLU 40 HG2 -0.08 -0.03 -0.23 -0.04 2.34 1.97 2kvsA9 GLU 40 HG3 -0.06 0.02 -0.00 -0.04 2.34 2.26 2kvsA9 ARG 41 H -0.07 0.21 -0.03 -0.55 8.46 8.01 2kvsA9 ARG 41 HA -0.17 0.18 0.67 -0.75 4.34 4.27 2kvsA9 ARG 41 HB2 -0.02 -0.07 0.19 -0.04 1.90 1.95 2kvsA9 ARG 41 HB3 -0.03 -0.02 0.08 -0.04 1.80 1.79 2kvsA9 ARG 41 HG2 -0.05 -0.02 0.03 -0.04 1.67 1.59 2kvsA9 ARG 41 HG3 -0.02 0.04 0.05 -0.04 1.67 1.70 2kvsA9 ARG 41 HD2 -0.08 0.06 -0.09 -0.04 3.22 3.07 2kvsA9 ARG 41 HD3 -0.04 0.06 -0.04 -0.04 3.22 3.17 2kvsA9 HIS 42 H -0.30 0.29 0.16 -0.55 8.41 8.02 2kvsA9 HIS 42 HA -0.08 0.09 0.27 -0.75 4.63 4.16 2kvsA9 HIS 42 HB2 0.01 0.02 0.07 -0.04 3.26 3.33 2kvsA9 HIS 42 HB3 0.01 0.00 0.08 -0.04 3.20 3.25 2kvsA9 HIS 42 HD2 -0.27 -0.01 -0.03 -0.04 6.97 6.61 2kvsA9 HIS 42 HE1 0.13 0.03 0.02 -0.04 7.75 7.89 2kvsA9 GLN 43 H 0.05 0.05 -0.51 -0.55 8.47 7.51 2kvsA9 GLN 43 HA 0.07 0.12 0.46 -0.75 4.36 4.26 2kvsA9 GLN 43 HB2 0.04 0.05 0.06 -0.04 2.15 2.26 2kvsA9 GLN 43 HB3 0.04 -0.05 0.06 -0.04 2.02 2.03 2kvsA9 GLN 43 HG2 0.04 -0.01 -0.26 -0.04 2.40 2.13 2kvsA9 GLN 43 HG3 0.04 0.03 -0.01 -0.04 2.39 2.41 2kvsA9 GLN 43 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2kvsA9 GLN 43 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2kvsA9 VAL 44 H 0.05 0.20 -0.06 -0.55 8.24 7.88 2kvsA9 VAL 44 HA 0.17 0.06 0.36 -0.75 4.13 3.96 2kvsA9 VAL 44 HB 0.27 -0.01 0.03 -0.04 2.12 2.38 2kvsA9 VAL 44 HG13 0.09 0.01 0.06 -0.04 0.97 1.08 2kvsA9 VAL 44 HG23 -0.00 0.13 -0.05 -0.04 0.95 0.99 2kvsA9 ILE 45 H 0.06 0.33 -0.41 -0.55 8.25 7.68 2kvsA9 ILE 45 HA 0.08 0.01 0.41 -0.75 4.18 3.92 2kvsA9 ILE 45 HB 0.04 0.18 0.09 -0.04 1.89 2.15 2kvsA9 ILE 45 HG12 -0.06 -0.09 -0.04 -0.04 1.49 1.26 2kvsA9 ILE 45 HG13 -0.02 0.13 -0.16 -0.04 1.21 1.12 2kvsA9 ILE 45 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2kvsA9 ILE 45 HD13 -0.14 0.07 -0.08 -0.04 0.88 0.69 2kvsA9 ARG 46 H 0.09 0.49 -0.13 -0.55 8.46 8.36 2kvsA9 ARG 46 HA 0.08 -0.01 0.36 -0.75 4.34 4.03 2kvsA9 ARG 46 HB2 0.07 -0.01 0.12 -0.04 1.90 2.05 2kvsA9 ARG 46 HB3 0.06 0.15 0.20 -0.04 1.80 2.17 2kvsA9 ARG 46 HG2 0.04 0.02 -0.27 -0.04 1.67 1.42 2kvsA9 ARG 46 HG3 0.05 -0.05 0.01 -0.04 1.67 1.65 2kvsA9 ARG 46 HD2 0.04 0.00 -0.01 -0.04 3.22 3.22 2kvsA9 ARG 46 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 2kvsA9 ALA 47 H 0.08 0.48 -0.19 -0.55 8.40 8.23 2kvsA9 ALA 47 HA -0.01 0.06 0.41 -0.75 4.34 4.05 2kvsA9 ALA 47 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2kvsA9 TYR 48 H 0.23 0.73 -0.02 -0.55 8.29 8.68 2kvsA9 TYR 48 HA 0.00 0.04 0.35 -0.75 4.56 4.20 2kvsA9 TYR 48 HB2 0.02 0.14 0.15 -0.04 3.06 3.34 2kvsA9 TYR 48 HB3 0.01 -0.04 0.01 -0.04 2.98 2.92 2kvsA9 TYR 48 HD2 -0.00 0.16 0.07 -0.04 7.15 7.33 2kvsA9 TYR 48 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 2kvsA9 VAL 49 H 0.16 0.59 -0.18 -0.55 8.24 8.26 2kvsA9 VAL 49 HA 0.27 0.02 0.54 -0.75 4.13 4.21 2kvsA9 VAL 49 HB 0.19 -0.08 0.01 -0.04 2.12 2.19 2kvsA9 VAL 49 HG13 0.18 0.04 0.02 -0.04 0.97 1.17 2kvsA9 VAL 49 HG23 0.09 0.04 0.03 -0.04 0.95 1.08 2kvsA9 MET 50 H 0.06 0.39 -0.24 -0.55 8.47 8.13 2kvsA9 MET 50 HA 0.03 0.04 0.49 -0.75 4.52 4.32 2kvsA9 MET 50 HB2 -0.00 0.12 0.12 -0.04 2.15 2.34 2kvsA9 MET 50 HB3 -0.02 -0.04 0.07 -0.04 2.03 2.00 2kvsA9 MET 50 HG2 -0.00 -0.10 -0.03 -0.04 2.63 2.45 2kvsA9 MET 50 HG3 0.03 0.19 0.09 -0.04 2.56 2.83 2kvsA9 MET 50 HE3 0.01 0.02 -0.11 -0.04 2.10 1.98 2kvsA9 SER 51 H -0.01 0.17 -0.33 -0.55 8.46 7.75 2kvsA9 SER 51 HA -0.06 0.07 0.58 -0.75 4.49 4.33 2kvsA9 SER 51 HB2 -0.18 -0.01 0.02 -0.04 3.95 3.74 2kvsA9 SER 51 HB3 -0.11 -0.01 0.18 -0.04 3.93 3.94 2kvsA9 ASN 52 H -0.03 0.48 -0.01 -0.55 8.53 8.43 2kvsA9 ASN 52 HA -0.12 0.09 0.69 -0.75 4.76 4.67 2kvsA9 ASN 52 HB2 -0.30 0.03 0.16 -0.04 2.88 2.72 2kvsA9 ASN 52 HB3 -0.44 -0.06 0.02 -0.04 2.79 2.27 2kvsA9 ASN 52 HD21 0.08 0.46 0.12 -0.04 7.03 7.65 2kvsA9 ASN 52 HD22 0.17 -0.10 0.01 -0.04 7.74 7.77 2kvsA9 TYR 53 H -0.00 0.38 -0.02 -0.55 8.29 8.09 2kvsA9 TYR 53 HA -0.02 0.11 0.73 -0.75 4.56 4.62 2kvsA9 TYR 53 HB2 -0.04 0.28 0.09 -0.04 3.06 3.36 2kvsA9 TYR 53 HB3 -0.07 -0.28 0.14 -0.04 2.98 2.73 2kvsA9 TYR 53 HD2 -0.01 0.02 0.07 -0.04 7.15 7.19 2kvsA9 TYR 53 HE2 0.17 -0.00 -0.03 -0.04 6.85 6.95 2kvsA9 THR 54 H 0.11 -0.14 0.19 -0.55 8.28 7.89 2kvsA9 THR 54 HA -0.05 0.28 0.70 -0.75 4.39 4.56 2kvsA9 THR 54 HB -0.01 0.18 -0.06 -0.04 4.32 4.38 2kvsA9 THR 54 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 2kvsA9 ASP 55 H -0.00 -0.02 0.20 -0.55 8.40 8.02 2kvsA9 ASP 55 HA -0.02 0.09 0.45 -0.75 4.63 4.40 2kvsA9 ASP 55 HB2 -0.10 -0.02 0.21 -0.04 2.71 2.76 2kvsA9 ASP 55 HB3 -0.06 -0.05 0.10 -0.04 2.70 2.65 2kvsA9 HIS 56 H 0.07 0.23 0.28 -0.55 8.41 8.45 2kvsA9 HIS 56 HA -0.04 0.11 0.41 -0.75 4.63 4.35 2kvsA9 HIS 56 HB2 -0.04 -0.02 0.13 -0.04 3.26 3.29 2kvsA9 HIS 56 HB3 -0.04 0.03 0.06 -0.04 3.20 3.21 2kvsA9 HIS 56 HD2 -0.02 -0.05 0.12 -0.04 6.97 6.98 2kvsA9 HIS 56 HE1 -0.00 0.02 0.02 -0.04 7.75 7.75 2kvsA9 GLN 57 H -0.02 0.08 -0.20 -0.55 8.47 7.79 2kvsA9 GLN 57 HA -0.22 0.10 0.38 -0.75 4.36 3.86 2kvsA9 GLN 57 HB2 -0.12 -0.03 0.03 -0.04 2.15 2.00 2kvsA9 GLN 57 HB3 -0.19 0.01 -0.00 -0.04 2.02 1.80 2kvsA9 GLN 57 HG2 -0.04 -0.06 0.07 -0.04 2.40 2.33 2kvsA9 GLN 57 HG3 -0.06 0.07 0.04 -0.04 2.39 2.41 2kvsA9 GLN 57 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 2kvsA9 GLN 57 HE22 -0.02 0.04 0.01 -0.04 7.69 7.68 2kvsA9 LEU 58 H -0.17 0.14 -0.34 -0.55 8.37 7.45 2kvsA9 LEU 58 HA -0.26 0.13 0.53 -0.75 4.35 4.00 2kvsA9 LEU 58 HB2 -0.31 0.07 0.12 -0.04 1.64 1.48 2kvsA9 LEU 58 HB3 -0.52 0.04 0.02 -0.04 1.64 1.13 2kvsA9 LEU 58 HG -0.23 -0.11 0.02 -0.04 1.64 1.28 2kvsA9 LEU 58 HD13 -0.53 0.01 0.03 -0.04 0.93 0.40 2kvsA9 LEU 58 HD23 -0.30 0.02 -0.07 -0.04 0.89 0.50 2kvsA9 ILE 59 H -0.14 0.56 -0.01 -0.55 8.25 8.11 2kvsA9 ILE 59 HA -0.04 0.03 0.26 -0.75 4.18 3.68 2kvsA9 ILE 59 HB -0.08 -0.01 0.00 -0.04 1.89 1.76 2kvsA9 ILE 59 HG12 0.02 0.03 -0.27 -0.04 1.49 1.23 2kvsA9 ILE 59 HG13 -0.07 0.05 -0.20 -0.04 1.21 0.94 2kvsA9 ILE 59 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.72 2kvsA9 ILE 59 HD13 -0.09 0.04 -0.30 -0.04 0.88 0.49 2kvsA9 GLU 60 H -0.07 0.60 -0.15 -0.55 8.60 8.44 2kvsA9 GLU 60 HA 0.03 0.02 0.35 -0.75 4.29 3.93 2kvsA9 GLU 60 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2kvsA9 GLU 60 HB3 -0.13 0.04 0.04 -0.04 1.99 1.91 2kvsA9 GLU 60 HG2 0.17 -0.02 -0.16 -0.04 2.34 2.29 2kvsA9 GLU 60 HG3 0.08 -0.01 0.02 -0.04 2.34 2.39 2kvsA9 THR 61 H -0.18 0.27 -0.47 -0.55 8.28 7.35 2kvsA9 THR 61 HA 0.24 0.02 0.38 -0.75 4.39 4.26 2kvsA9 THR 61 HB -0.10 0.14 0.19 -0.04 4.32 4.51 2kvsA9 THR 61 HG23 0.13 0.01 -0.04 -0.04 1.22 1.28 2kvsA9 THR 62 H -0.00 0.42 -0.05 -0.55 8.28 8.09 2kvsA9 THR 62 HA 0.10 0.04 0.38 -0.75 4.39 4.15 2kvsA9 THR 62 HB 0.09 0.07 0.09 -0.04 4.32 4.53 2kvsA9 THR 62 HG23 0.28 -0.01 -0.14 -0.04 1.22 1.31 2kvsA9 ASN 63 H 0.05 0.61 -0.13 -0.55 8.53 8.52 2kvsA9 ASN 63 HA 0.08 -0.03 0.37 -0.75 4.76 4.42 2kvsA9 ASN 63 HB2 0.05 0.04 0.08 -0.04 2.88 3.01 2kvsA9 ASN 63 HB3 0.05 0.06 0.09 -0.04 2.79 2.95 2kvsA9 ASN 63 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 2kvsA9 ASN 63 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.68 2kvsA9 ARG 64 H 0.07 0.62 -0.26 -0.55 8.46 8.33 2kvsA9 ARG 64 HA 0.04 -0.03 0.43 -0.75 4.34 4.02 2kvsA9 ARG 64 HB2 0.15 0.08 0.15 -0.04 1.90 2.23 2kvsA9 ARG 64 HB3 0.16 0.16 0.22 -0.04 1.80 2.30 2kvsA9 ARG 64 HG2 0.17 -0.01 -0.17 -0.04 1.67 1.61 2kvsA9 ARG 64 HG3 0.08 -0.05 0.03 -0.04 1.67 1.69 2kvsA9 ARG 64 HD2 0.16 -0.03 -0.03 -0.04 3.22 3.29 2kvsA9 ARG 64 HD3 0.12 0.00 -0.02 -0.04 3.22 3.28 2kvsA9 ALA 65 H -0.04 0.56 -0.09 -0.55 8.40 8.28 2kvsA9 ALA 65 HA -0.92 0.01 0.40 -0.75 4.34 3.07 2kvsA9 ALA 65 HB3 -0.60 0.03 0.12 -0.04 1.41 0.92 2kvsA9 ILE 66 H 0.04 0.54 -0.16 -0.55 8.25 8.12 2kvsA9 ILE 66 HA 0.00 -0.02 0.39 -0.75 4.18 3.80 2kvsA9 ILE 66 HB 0.06 0.14 0.20 -0.04 1.89 2.25 2kvsA9 ILE 66 HG12 0.07 -0.09 0.04 -0.04 1.49 1.46 2kvsA9 ILE 66 HG13 0.30 0.33 0.07 -0.04 1.21 1.86 2kvsA9 ILE 66 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2kvsA9 ILE 66 HD13 0.10 0.00 -0.06 -0.04 0.88 0.88 2kvsA9 SER 67 H -0.00 0.60 -0.01 -0.55 8.46 8.50 2kvsA9 SER 67 HA 0.01 -0.00 0.35 -0.75 4.49 4.10 2kvsA9 SER 67 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 2kvsA9 SER 67 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 2kvsA9 LEU 68 H -0.08 0.60 -0.06 -0.55 8.37 8.28 2kvsA9 LEU 68 HA -0.00 0.01 0.36 -0.75 4.35 3.96 2kvsA9 LEU 68 HB2 -0.28 0.10 0.13 -0.04 1.64 1.55 2kvsA9 LEU 68 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 2kvsA9 LEU 68 HG 0.00 0.14 0.14 -0.04 1.64 1.88 2kvsA9 LEU 68 HD13 0.20 -0.02 -0.03 -0.04 0.93 1.04 2kvsA9 LEU 68 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 2kvsA9 TYR 69 H -0.16 0.57 -0.10 -0.55 8.29 8.05 2kvsA9 TYR 69 HA -0.10 0.03 0.42 -0.75 4.56 4.16 2kvsA9 TYR 69 HB2 -0.36 0.06 0.16 -0.04 3.06 2.88 2kvsA9 TYR 69 HB3 -0.15 0.07 0.15 -0.04 2.98 3.00 2kvsA9 TYR 69 HD2 0.00 0.03 -0.08 -0.04 7.15 7.06 2kvsA9 TYR 69 HE2 0.09 0.01 -0.06 -0.04 6.85 6.85 2kvsA9 MET 70 H 0.03 0.47 -0.16 -0.55 8.47 8.28 2kvsA9 MET 70 HA -0.01 0.06 0.58 -0.75 4.52 4.39 2kvsA9 MET 70 HB2 0.05 0.12 0.13 -0.04 2.15 2.41 2kvsA9 MET 70 HB3 0.07 -0.05 0.07 -0.04 2.03 2.07 2kvsA9 MET 70 HG2 0.21 -0.03 0.03 -0.04 2.63 2.80 2kvsA9 MET 70 HG3 0.04 0.14 0.11 -0.04 2.56 2.81 2kvsA9 MET 70 HE3 0.13 -0.00 0.01 -0.04 2.10 2.19 2kvsA9 ALA 71 H 0.01 0.53 -0.09 -0.55 8.40 8.31 2kvsA9 ALA 71 HA 0.06 0.02 0.61 -0.75 4.34 4.28 2kvsA9 ALA 71 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 2kvsA9 ASN 72 H -0.01 0.58 -0.16 -0.55 8.53 8.40 2kvsA9 ASN 72 HA 0.07 0.00 0.43 -0.75 4.76 4.51 2kvsA9 ASN 72 HB2 -0.01 0.10 0.15 -0.04 2.88 3.09 2kvsA9 ASN 72 HB3 -0.15 0.14 0.15 -0.04 2.79 2.88 2kvsA9 ASN 72 HD21 0.04 -0.00 0.03 -0.04 7.03 7.05 2kvsA9 ASN 72 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 2kvsA9 LEU 73 H -0.09 0.32 -0.29 -0.55 8.37 7.76 2kvsA9 LEU 73 HA -0.01 0.03 0.34 -0.75 4.35 3.97 2kvsA9 LEU 73 HB2 -0.12 0.06 0.16 -0.04 1.64 1.70 2kvsA9 LEU 73 HB3 -0.01 0.11 0.12 -0.04 1.64 1.82 2kvsA9 LEU 73 HG 0.01 -0.03 0.02 -0.04 1.64 1.59 2kvsA9 LEU 73 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.78 2kvsA9 LEU 73 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 2kvsA9 GLU 74 H 0.03 0.30 -0.25 -0.55 8.60 8.13 2kvsA9 GLU 74 HA -0.02 0.01 0.34 -0.75 4.29 3.86 2kvsA9 GLU 74 HB2 -0.04 0.15 0.18 -0.04 2.09 2.34 2kvsA9 GLU 74 HB3 -0.13 -0.04 0.03 -0.04 1.99 1.81 2kvsA9 GLU 74 HG2 -0.00 0.20 0.17 -0.04 2.34 2.67 2kvsA9 GLU 74 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 2kvsA9 HIS 75 H 0.17 0.42 -0.12 -0.55 8.41 8.34 2kvsA9 HIS 75 HA 0.06 0.04 0.51 -0.75 4.63 4.48 2kvsA9 HIS 75 HB2 0.04 0.06 0.14 -0.04 3.26 3.47 2kvsA9 HIS 75 HB3 0.03 -0.01 0.04 -0.04 3.20 3.21 2kvsA9 HIS 75 HD2 -0.01 0.00 0.02 -0.04 6.97 6.93 2kvsA9 HIS 75 HE1 0.00 -0.05 -0.00 -0.04 7.75 7.66 2kvsA9 HIS 76 H 0.22 0.65 -0.05 -0.55 8.41 8.69 2kvsA9 HIS 76 HA 0.04 0.05 0.42 -0.75 4.63 4.38 2kvsA9 HIS 76 HB2 0.03 -0.02 0.09 -0.04 3.26 3.33 2kvsA9 HIS 76 HB3 0.02 0.05 0.08 -0.04 3.20 3.30 2kvsA9 HIS 76 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 2kvsA9 HIS 76 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.70 2kvsA9 HIS 77 H 0.16 0.30 -0.64 -0.55 8.41 7.68 2kvsA9 HIS 77 HA -0.13 -0.03 0.39 -0.75 4.63 4.11 2kvsA9 HIS 77 HB2 -0.02 0.06 0.12 -0.04 3.26 3.38 2kvsA9 HIS 77 HB3 -0.04 0.20 0.08 -0.04 3.20 3.39 2kvsA9 HIS 77 HD2 -0.24 -0.01 -0.08 -0.04 6.97 6.60 2kvsA9 HIS 77 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.65 2kvsA9 HIS 78 H 0.04 0.50 -0.49 -0.55 8.41 7.91 2kvsA9 HIS 78 HA -0.15 0.00 0.87 -0.75 4.63 4.60 2kvsA9 HIS 78 HB2 -0.03 0.14 0.14 -0.04 3.26 3.47 2kvsA9 HIS 78 HB3 -0.06 -0.02 -0.11 -0.04 3.20 2.97 2kvsA9 HIS 78 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.90 2kvsA9 HIS 78 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 2kvsA9 HIS 79 H -0.18 0.05 0.13 -0.55 8.41 7.86 2kvsA9 HIS 79 HA -0.05 0.24 0.86 -0.75 4.63 4.93 2kvsA9 HIS 79 HB2 0.03 -0.15 0.13 -0.04 3.26 3.23 2kvsA9 HIS 79 HB3 0.05 -0.01 0.04 -0.04 3.20 3.24 2kvsA9 HIS 79 HD2 -0.14 0.03 -0.02 -0.04 6.97 6.80 2kvsA9 HIS 79 HE1 -0.11 -0.03 -0.02 -0.04 7.75 7.55 2kvsA9 HIS 80 H 0.20 0.02 0.08 -0.55 8.41 8.17 2kvsA9 HIS 80 HA 0.11 0.20 0.25 -0.75 4.63 4.44 2kvsA9 HIS 80 HB2 0.06 -0.03 -0.00 -0.04 3.26 3.25 2kvsA9 HIS 80 HB3 0.05 0.00 0.07 -0.04 3.20 3.29 2kvsA9 HIS 80 HD2 0.05 -0.07 -0.27 -0.04 6.97 6.63 2kvsA9 HIS 80 HE1 0.02 -0.03 0.02 -0.04 7.75 7.71