============================================================================= 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 2.525 1.269 -0.980 -99.200 -91.000 TYR 9 0.840 9.769 2.517 -5.348 -99.200 -91.000 PHE 11 1.000 -1.894 1.292 -6.551 -99.200 -91.000 PHE 15 1.000 -0.903 8.197 -8.496 -99.200 -91.000 PHE 22 1.000 -3.089 10.551 -4.083 -99.200 -91.000 HIS 28 0.900 8.926 7.488 4.942 -99.200 -91.000 PHE 35 1.000 14.639 -2.706 9.088 -99.200 -91.000 HIS 42 0.900 -0.258 -8.092 -1.550 -99.200 -91.000 TYR 48 0.840 6.078 -1.915 9.486 -99.200 -91.000 TYR 53 0.840 4.706 7.570 8.413 -99.200 -91.000 HIS 56 0.900 -7.435 12.440 5.890 -99.200 -91.000 TYR 69 0.840 -0.878 -4.240 -4.980 -99.200 -91.000 HIS 75 0.900 -13.429 -9.920 -6.809 -99.200 -91.000 HIS 76 0.900 -6.345 -11.317 -13.799 -99.200 -91.000 HIS 77 0.900 -7.951 -16.428 -7.705 -99.200 -91.000 HIS 78 0.900 -11.941 -15.716 -13.897 -99.200 -91.000 HIS 79 0.900 -13.815 -20.512 -5.184 -99.200 -91.000 HIS 80 0.900 -16.999 -23.046 -12.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA13 MET 1 HA -0.04 -0.07 0.07 -0.75 4.52 3.72 2kvsA13 MET 1 HB2 -0.04 -0.16 0.10 -0.04 2.15 2.01 2kvsA13 MET 1 HB3 -0.04 0.27 0.11 -0.04 2.03 2.34 2kvsA13 MET 1 HG2 -0.03 -0.00 -0.18 -0.04 2.63 2.37 2kvsA13 MET 1 HG3 -0.04 -0.04 -0.01 -0.04 2.56 2.44 2kvsA13 MET 1 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 2kvsA13 ALA 2 H -0.03 0.27 0.06 -0.55 8.40 8.16 2kvsA13 ALA 2 HA -0.02 0.07 0.25 -0.75 4.34 3.88 2kvsA13 ALA 2 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2kvsA13 GLY 3 H -0.03 -0.01 -0.47 -0.55 8.43 7.37 2kvsA13 GLY 3 HA2 -0.02 0.13 0.55 -0.51 4.01 4.17 2kvsA13 GLY 3 HA3 -0.03 -0.04 0.27 -0.51 4.01 3.69 2kvsA13 ASP 4 H -0.05 0.06 -0.11 -0.55 8.40 7.76 2kvsA13 ASP 4 HA -0.02 0.16 0.54 -0.75 4.63 4.55 2kvsA13 ASP 4 HB2 -0.04 -0.09 0.05 -0.04 2.71 2.59 2kvsA13 ASP 4 HB3 -0.02 0.16 -0.02 -0.04 2.70 2.78 2kvsA13 PRO 5 HA -0.07 0.13 0.73 -0.51 4.44 4.73 2kvsA13 PRO 5 HB2 -0.02 -0.06 0.06 -0.04 2.28 2.21 2kvsA13 PRO 5 HB3 -0.04 0.11 0.07 -0.04 2.02 2.11 2kvsA13 PRO 5 HG2 -0.01 -0.09 0.16 -0.04 2.03 2.05 2kvsA13 PRO 5 HG3 -0.03 0.25 0.10 -0.04 2.03 2.31 2kvsA13 PRO 5 HD2 -0.01 0.07 0.12 -0.04 3.68 3.81 2kvsA13 PRO 5 HD3 -0.03 0.42 -0.06 -0.04 3.65 3.95 2kvsA13 MET 6 H 0.02 0.27 0.07 -0.55 8.47 8.28 2kvsA13 MET 6 HA 0.11 0.10 0.32 -0.75 4.52 4.29 2kvsA13 MET 6 HB2 0.06 0.08 0.11 -0.04 2.15 2.36 2kvsA13 MET 6 HB3 0.10 -0.01 0.19 -0.04 2.03 2.27 2kvsA13 MET 6 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.59 2kvsA13 MET 6 HG3 -0.01 -0.03 0.05 -0.04 2.56 2.53 2kvsA13 MET 6 HE3 -0.24 0.01 0.02 -0.04 2.10 1.84 2kvsA13 THR 7 H 0.04 0.33 -0.75 -0.55 8.28 7.35 2kvsA13 THR 7 HA 0.11 0.10 0.35 -0.75 4.39 4.20 2kvsA13 THR 7 HB -0.06 0.03 -0.04 -0.04 4.32 4.22 2kvsA13 THR 7 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.05 2kvsA13 PHE 8 H 0.28 0.23 -0.06 -0.55 8.34 8.23 2kvsA13 PHE 8 HA 0.35 0.06 0.38 -0.75 4.62 4.65 2kvsA13 PHE 8 HB2 0.22 0.04 0.09 -0.04 3.15 3.46 2kvsA13 PHE 8 HB3 0.16 0.01 0.05 -0.04 3.06 3.23 2kvsA13 PHE 8 HD2 0.13 -0.02 -0.04 -0.04 7.28 7.30 2kvsA13 PHE 8 HE2 0.09 0.13 0.10 -0.04 7.38 7.66 2kvsA13 PHE 8 HZ 0.09 -0.01 -0.11 -0.04 7.32 7.24 2kvsA13 TYR 9 H 0.35 0.14 -0.52 -0.55 8.29 7.71 2kvsA13 TYR 9 HA -0.04 0.03 0.32 -0.75 4.56 4.12 2kvsA13 TYR 9 HB2 0.11 -0.04 0.07 -0.04 3.06 3.15 2kvsA13 TYR 9 HB3 0.07 0.21 0.11 -0.04 2.98 3.32 2kvsA13 TYR 9 HD2 0.04 -0.01 -0.11 -0.04 7.15 7.03 2kvsA13 TYR 9 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.68 2kvsA13 ASN 10 H 0.16 0.38 -0.15 -0.55 8.53 8.37 2kvsA13 ASN 10 HA -0.12 0.06 0.58 -0.75 4.76 4.53 2kvsA13 ASN 10 HB2 0.09 -0.02 0.09 -0.04 2.88 3.01 2kvsA13 ASN 10 HB3 0.11 0.08 0.09 -0.04 2.79 3.04 2kvsA13 ASN 10 HD21 0.06 0.03 -0.20 -0.04 7.03 6.88 2kvsA13 ASN 10 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2kvsA13 PHE 11 H 0.19 0.35 -0.17 -0.55 8.34 8.16 2kvsA13 PHE 11 HA 0.00 0.07 0.46 -0.75 4.62 4.39 2kvsA13 PHE 11 HB2 0.16 -0.01 0.05 -0.04 3.15 3.30 2kvsA13 PHE 11 HB3 -0.10 0.10 0.19 -0.04 3.06 3.20 2kvsA13 PHE 11 HD2 -0.14 0.03 -0.07 -0.04 7.28 7.06 2kvsA13 PHE 11 HE2 -0.15 -0.01 -0.02 -0.04 7.38 7.16 2kvsA13 PHE 11 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.10 2kvsA13 ILE 12 H -0.14 0.45 -0.09 -0.55 8.25 7.93 2kvsA13 ILE 12 HA -0.15 0.08 0.58 -0.75 4.18 3.94 2kvsA13 ILE 12 HB -0.34 0.03 0.08 -0.04 1.89 1.62 2kvsA13 ILE 12 HG12 -0.07 -0.04 -0.00 -0.04 1.49 1.33 2kvsA13 ILE 12 HG13 -0.05 -0.11 0.05 -0.04 1.21 1.06 2kvsA13 ILE 12 HG23 -0.28 0.04 -0.05 -0.04 0.93 0.60 2kvsA13 ILE 12 HD13 -0.30 0.00 0.06 -0.04 0.88 0.59 2kvsA13 MET 13 H -0.16 0.14 -0.63 -0.55 8.47 7.27 2kvsA13 MET 13 HA -0.18 -0.09 0.44 -0.75 4.52 3.95 2kvsA13 MET 13 HB2 -0.35 0.25 0.25 -0.04 2.15 2.27 2kvsA13 MET 13 HB3 -0.15 0.17 0.14 -0.04 2.03 2.14 2kvsA13 MET 13 HG2 -0.23 -0.05 0.05 -0.04 2.63 2.36 2kvsA13 MET 13 HG3 -0.17 0.00 0.00 -0.04 2.56 2.36 2kvsA13 MET 13 HE3 -0.10 0.02 -0.12 -0.04 2.10 1.87 2kvsA13 GLY 14 H -0.11 0.09 0.12 -0.55 8.43 7.99 2kvsA13 GLY 14 HA2 -0.15 0.03 0.39 -0.51 4.01 3.77 2kvsA13 GLY 14 HA3 -0.26 0.31 0.84 -0.51 4.01 4.38 2kvsA13 PHE 15 H -0.05 0.47 -0.42 -0.55 8.34 7.79 2kvsA13 PHE 15 HA -0.08 0.09 0.48 -0.75 4.62 4.36 2kvsA13 PHE 15 HB2 -0.12 0.17 0.07 -0.04 3.15 3.24 2kvsA13 PHE 15 HB3 -0.04 -0.14 0.02 -0.04 3.06 2.86 2kvsA13 PHE 15 HD2 -0.27 0.07 -0.03 -0.04 7.28 7.00 2kvsA13 PHE 15 HE2 -0.45 0.11 0.03 -0.04 7.38 7.03 2kvsA13 PHE 15 HZ -0.39 -0.00 -0.00 -0.04 7.32 6.88 2kvsA13 GLN 16 H 0.06 0.18 -0.15 -0.55 8.47 8.01 2kvsA13 GLN 16 HA 0.06 0.04 0.44 -0.75 4.36 4.15 2kvsA13 GLN 16 HB2 0.02 -0.02 0.02 -0.04 2.15 2.12 2kvsA13 GLN 16 HB3 -0.02 -0.06 0.00 -0.04 2.02 1.90 2kvsA13 GLN 16 HG2 0.02 0.04 -0.10 -0.04 2.40 2.31 2kvsA13 GLN 16 HG3 0.01 0.05 -0.16 -0.04 2.39 2.25 2kvsA13 GLN 16 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2kvsA13 GLN 16 HE22 0.03 0.01 0.02 -0.04 7.69 7.72 2kvsA13 ASN 17 H -0.03 0.19 -0.63 -0.55 8.53 7.51 2kvsA13 ASN 17 HA -0.01 0.08 0.44 -0.75 4.76 4.51 2kvsA13 ASN 17 HB2 -0.07 0.22 0.09 -0.04 2.88 3.08 2kvsA13 ASN 17 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.80 2kvsA13 ASN 17 HD21 -0.05 0.03 0.03 -0.04 7.03 6.99 2kvsA13 ASN 17 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 2kvsA13 ASP 18 H 0.01 0.34 -0.48 -0.55 8.40 7.72 2kvsA13 ASP 18 HA 0.00 0.13 0.83 -0.75 4.63 4.84 2kvsA13 ASP 18 HB2 -0.03 0.03 -0.10 -0.04 2.71 2.56 2kvsA13 ASP 18 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 2kvsA13 ASN 19 H 0.02 0.14 0.07 -0.55 8.53 8.21 2kvsA13 ASN 19 HA 0.03 0.07 0.41 -0.75 4.76 4.52 2kvsA13 ASN 19 HB2 0.02 -0.01 0.21 -0.04 2.88 3.05 2kvsA13 ASN 19 HB3 0.02 -0.00 0.08 -0.04 2.79 2.85 2kvsA13 ASN 19 HD21 0.01 -0.03 0.10 -0.04 7.03 7.07 2kvsA13 ASN 19 HD22 0.01 0.04 0.02 -0.04 7.74 7.76 2kvsA13 THR 20 H 0.07 0.38 0.46 -0.55 8.28 8.65 2kvsA13 THR 20 HA 0.08 0.24 0.89 -0.75 4.39 4.84 2kvsA13 THR 20 HB 0.38 -0.10 0.13 -0.04 4.32 4.68 2kvsA13 THR 20 HG23 0.18 0.03 -0.22 -0.04 1.22 1.16 2kvsA13 PRO 21 HA -0.10 0.12 0.47 -0.51 4.44 4.42 2kvsA13 PRO 21 HB2 -0.53 0.02 0.02 -0.04 2.28 1.74 2kvsA13 PRO 21 HB3 -0.21 0.03 0.11 -0.04 2.02 1.90 2kvsA13 PRO 21 HG2 -0.18 0.07 0.09 -0.04 2.03 1.98 2kvsA13 PRO 21 HG3 -0.09 0.08 0.09 -0.04 2.03 2.07 2kvsA13 PRO 21 HD2 -0.02 0.10 0.24 -0.04 3.68 3.95 2kvsA13 PRO 21 HD3 -0.00 0.24 0.22 -0.04 3.65 4.07 2kvsA13 PHE 22 H -0.08 0.18 -0.25 -0.55 8.34 7.63 2kvsA13 PHE 22 HA -0.07 0.08 0.43 -0.75 4.62 4.30 2kvsA13 PHE 22 HB2 -0.06 0.06 -0.01 -0.04 3.15 3.10 2kvsA13 PHE 22 HB3 -0.22 0.04 0.06 -0.04 3.06 2.90 2kvsA13 PHE 22 HD2 -0.10 -0.00 0.04 -0.04 7.28 7.19 2kvsA13 PHE 22 HE2 -0.06 0.03 0.01 -0.04 7.38 7.31 2kvsA13 PHE 22 HZ -0.06 0.03 -0.00 -0.04 7.32 7.24 2kvsA13 GLY 23 H 0.12 0.31 -0.41 -0.55 8.43 7.91 2kvsA13 GLY 23 HA2 0.08 -0.03 0.32 -0.51 4.01 3.88 2kvsA13 GLY 23 HA3 0.07 0.21 0.30 -0.51 4.01 4.08 2kvsA13 ILE 24 H 0.00 0.32 -0.50 -0.55 8.25 7.52 2kvsA13 ILE 24 HA 0.01 0.11 0.43 -0.75 4.18 3.98 2kvsA13 ILE 24 HB -0.06 0.05 0.06 -0.04 1.89 1.91 2kvsA13 ILE 24 HG12 -0.03 0.04 0.08 -0.04 1.49 1.54 2kvsA13 ILE 24 HG13 -0.04 -0.04 0.05 -0.04 1.21 1.13 2kvsA13 ILE 24 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2kvsA13 ILE 24 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 2kvsA13 LEU 25 H 0.01 0.29 -0.21 -0.55 8.37 7.92 2kvsA13 LEU 25 HA -0.02 0.13 0.63 -0.75 4.35 4.34 2kvsA13 LEU 25 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 2kvsA13 LEU 25 HB3 0.07 0.08 0.14 -0.04 1.64 1.89 2kvsA13 LEU 25 HG 0.10 0.05 0.01 -0.04 1.64 1.76 2kvsA13 LEU 25 HD13 0.26 -0.02 -0.18 -0.04 0.93 0.95 2kvsA13 LEU 25 HD23 -0.11 -0.02 0.05 -0.04 0.89 0.77 2kvsA13 ALA 26 H 0.06 0.57 0.07 -0.55 8.40 8.56 2kvsA13 ALA 26 HA 0.05 0.04 0.36 -0.75 4.34 4.04 2kvsA13 ALA 26 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 2kvsA13 GLU 27 H 0.06 0.54 -0.22 -0.55 8.60 8.44 2kvsA13 GLU 27 HA 0.07 0.04 0.30 -0.75 4.29 3.95 2kvsA13 GLU 27 HB2 0.05 0.08 0.13 -0.04 2.09 2.31 2kvsA13 GLU 27 HB3 0.06 0.04 0.01 -0.04 1.99 2.06 2kvsA13 GLU 27 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.35 2kvsA13 GLU 27 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 2kvsA13 HIS 28 H 0.14 0.22 -0.81 -0.55 8.41 7.41 2kvsA13 HIS 28 HA 0.05 0.13 0.80 -0.75 4.63 4.85 2kvsA13 HIS 28 HB2 -0.00 0.05 0.09 -0.04 3.26 3.36 2kvsA13 HIS 28 HB3 -0.02 0.14 0.17 -0.04 3.20 3.45 2kvsA13 HIS 28 HD2 0.00 -0.00 -0.10 -0.04 6.97 6.82 2kvsA13 HIS 28 HE1 0.12 -0.00 0.02 -0.04 7.75 7.84 2kvsA13 VAL 29 H 0.14 0.46 0.08 -0.55 8.24 8.37 2kvsA13 VAL 29 HA 0.01 0.08 0.50 -0.75 4.13 3.96 2kvsA13 VAL 29 HB 0.31 -0.05 0.07 -0.04 2.12 2.41 2kvsA13 VAL 29 HG13 0.37 0.04 0.00 -0.04 0.97 1.34 2kvsA13 VAL 29 HG23 0.22 0.02 0.01 -0.04 0.95 1.17 2kvsA13 SER 30 H 0.13 0.38 -0.36 -0.55 8.46 8.07 2kvsA13 SER 30 HA 0.10 0.13 0.66 -0.75 4.49 4.63 2kvsA13 SER 30 HB2 0.37 -0.04 -0.01 -0.04 3.95 4.23 2kvsA13 SER 30 HB3 0.13 0.04 -0.03 -0.04 3.93 4.03 2kvsA13 GLU 31 H -0.05 0.27 -0.77 -0.55 8.60 7.50 2kvsA13 GLU 31 HA 0.01 0.12 0.64 -0.75 4.29 4.30 2kvsA13 GLU 31 HB2 0.03 0.30 0.23 -0.04 2.09 2.61 2kvsA13 GLU 31 HB3 -0.16 0.18 0.31 -0.04 1.99 2.28 2kvsA13 GLU 31 HG2 0.00 -0.05 -0.24 -0.04 2.34 2.01 2kvsA13 GLU 31 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 2kvsA13 ASP 32 H -0.18 0.36 0.06 -0.55 8.40 8.09 2kvsA13 ASP 32 HA -0.02 0.11 0.91 -0.75 4.63 4.88 2kvsA13 ASP 32 HB2 -0.03 0.02 0.04 -0.04 2.71 2.70 2kvsA13 ASP 32 HB3 -0.09 0.05 0.21 -0.04 2.70 2.83 2kvsA13 LYS 33 H -0.03 0.28 0.03 -0.55 8.42 8.16 2kvsA13 LYS 33 HA -0.03 0.24 0.80 -0.75 4.32 4.58 2kvsA13 LYS 33 HB2 -0.05 0.03 -0.04 -0.04 1.87 1.76 2kvsA13 LYS 33 HB3 -0.07 -0.02 0.08 -0.04 1.79 1.73 2kvsA13 LYS 33 HG2 -0.13 0.03 -0.05 -0.04 1.46 1.27 2kvsA13 LYS 33 HG3 -0.09 -0.01 -0.41 -0.04 1.46 0.91 2kvsA13 LYS 33 HD2 -0.29 0.04 -0.05 -0.04 1.69 1.35 2kvsA13 LYS 33 HD3 -0.12 0.01 -0.07 -0.04 1.68 1.46 2kvsA13 LYS 33 HE2 -0.21 -0.04 0.01 -0.04 2.99 2.71 2kvsA13 LYS 33 HE3 -0.24 -0.02 -0.02 -0.04 2.99 2.68 2kvsA13 ALA 34 H 0.01 0.02 0.03 -0.55 8.40 7.91 2kvsA13 ALA 34 HA 0.00 0.08 0.38 -0.75 4.34 4.06 2kvsA13 ALA 34 HB3 0.04 0.01 0.06 -0.04 1.41 1.47 2kvsA13 PHE 35 H 0.14 0.01 -0.41 -0.55 8.34 7.52 2kvsA13 PHE 35 HA -0.02 0.20 0.73 -0.75 4.62 4.77 2kvsA13 PHE 35 HB2 -0.02 -0.04 -0.03 -0.04 3.15 3.02 2kvsA13 PHE 35 HB3 -0.04 -0.02 -0.00 -0.04 3.06 2.95 2kvsA13 PHE 35 HD2 -0.03 -0.05 -0.15 -0.04 7.28 7.00 2kvsA13 PHE 35 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 2kvsA13 PHE 35 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 2kvsA13 PRO 36 HA -0.16 0.01 0.30 -0.51 4.44 4.07 2kvsA13 PRO 36 HB2 -0.32 0.02 0.12 -0.04 2.28 2.07 2kvsA13 PRO 36 HB3 -0.17 0.01 0.03 -0.04 2.02 1.85 2kvsA13 PRO 36 HG2 -0.23 0.00 0.09 -0.04 2.03 1.85 2kvsA13 PRO 36 HG3 -0.16 0.07 0.06 -0.04 2.03 1.96 2kvsA13 PRO 36 HD2 -0.76 0.04 0.16 -0.04 3.68 3.09 2kvsA13 PRO 36 HD3 -0.20 0.35 0.32 -0.04 3.65 4.07 2kvsA13 ARG 37 H -0.09 0.16 0.21 -0.55 8.46 8.19 2kvsA13 ARG 37 HA -0.03 0.20 0.79 -0.75 4.34 4.55 2kvsA13 ARG 37 HB2 -0.03 -0.06 0.26 -0.04 1.90 2.03 2kvsA13 ARG 37 HB3 -0.02 -0.11 0.11 -0.04 1.80 1.74 2kvsA13 ARG 37 HG2 0.07 0.24 0.03 -0.04 1.67 1.97 2kvsA13 ARG 37 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.64 2kvsA13 ARG 37 HD2 0.27 0.09 -0.16 -0.04 3.22 3.39 2kvsA13 ARG 37 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2kvsA13 LEU 38 H -0.04 0.12 0.13 -0.55 8.37 8.04 2kvsA13 LEU 38 HA -0.04 -0.05 0.31 -0.75 4.35 3.82 2kvsA13 LEU 38 HB2 -0.06 0.20 -0.34 -0.04 1.64 1.40 2kvsA13 LEU 38 HB3 -0.04 0.05 0.15 -0.04 1.64 1.76 2kvsA13 LEU 38 HG -0.05 0.06 -0.05 -0.04 1.64 1.56 2kvsA13 LEU 38 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 2kvsA13 LEU 38 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 2kvsA13 GLU 39 H -0.02 -0.01 -0.48 -0.55 8.60 7.54 2kvsA13 GLU 39 HA -0.01 0.17 0.36 -0.75 4.29 4.05 2kvsA13 GLU 39 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 2kvsA13 GLU 39 HB3 0.03 0.08 0.01 -0.04 1.99 2.08 2kvsA13 GLU 39 HG2 -0.02 0.00 -0.14 -0.04 2.34 2.15 2kvsA13 GLU 39 HG3 0.04 0.01 -0.09 -0.04 2.34 2.26 2kvsA13 GLU 40 H -0.04 -0.02 -0.30 -0.55 8.60 7.69 2kvsA13 GLU 40 HA -0.09 -0.06 0.34 -0.75 4.29 3.73 2kvsA13 GLU 40 HB2 -0.06 0.08 -0.22 -0.04 2.09 1.84 2kvsA13 GLU 40 HB3 -0.07 0.26 0.11 -0.04 1.99 2.25 2kvsA13 GLU 40 HG2 -0.12 0.01 -0.22 -0.04 2.34 1.97 2kvsA13 GLU 40 HG3 -0.09 -0.10 -0.27 -0.04 2.34 1.84 2kvsA13 ARG 41 H -0.08 0.65 -0.16 -0.55 8.46 8.31 2kvsA13 ARG 41 HA -0.25 0.08 0.53 -0.75 4.34 3.96 2kvsA13 ARG 41 HB2 -0.04 0.01 0.05 -0.04 1.90 1.88 2kvsA13 ARG 41 HB3 -0.05 -0.13 0.05 -0.04 1.80 1.64 2kvsA13 ARG 41 HG2 -0.07 0.00 0.06 -0.04 1.67 1.62 2kvsA13 ARG 41 HG3 -0.06 0.16 0.14 -0.04 1.67 1.87 2kvsA13 ARG 41 HD2 -0.02 0.02 0.05 -0.04 3.22 3.23 2kvsA13 ARG 41 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 2kvsA13 HIS 42 H -0.18 0.15 0.20 -0.55 8.41 8.04 2kvsA13 HIS 42 HA -0.01 0.14 0.38 -0.75 4.63 4.39 2kvsA13 HIS 42 HB2 0.01 -0.02 0.16 -0.04 3.26 3.38 2kvsA13 HIS 42 HB3 0.04 -0.01 0.08 -0.04 3.20 3.27 2kvsA13 HIS 42 HD2 -0.15 -0.06 0.01 -0.04 6.97 6.73 2kvsA13 HIS 42 HE1 -0.09 0.04 0.03 -0.04 7.75 7.69 2kvsA13 GLN 43 H 0.08 0.11 0.04 -0.55 8.47 8.15 2kvsA13 GLN 43 HA 0.05 0.08 0.22 -0.75 4.36 3.95 2kvsA13 GLN 43 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 2kvsA13 GLN 43 HB3 0.03 0.00 0.07 -0.04 2.02 2.07 2kvsA13 GLN 43 HG2 0.01 0.01 -0.17 -0.04 2.40 2.21 2kvsA13 GLN 43 HG3 0.02 0.00 0.05 -0.04 2.39 2.42 2kvsA13 GLN 43 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2kvsA13 GLN 43 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 2kvsA13 VAL 44 H 0.03 0.10 -0.45 -0.55 8.24 7.37 2kvsA13 VAL 44 HA 0.01 0.08 0.25 -0.75 4.13 3.71 2kvsA13 VAL 44 HB 0.05 0.04 0.03 -0.04 2.12 2.20 2kvsA13 VAL 44 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 2kvsA13 VAL 44 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 2kvsA13 ILE 45 H 0.05 0.43 -0.37 -0.55 8.25 7.81 2kvsA13 ILE 45 HA 0.27 0.06 0.27 -0.75 4.18 4.02 2kvsA13 ILE 45 HB -0.02 0.09 0.07 -0.04 1.89 1.98 2kvsA13 ILE 45 HG12 0.03 -0.06 -0.00 -0.04 1.49 1.42 2kvsA13 ILE 45 HG13 0.03 0.11 0.08 -0.04 1.21 1.39 2kvsA13 ILE 45 HG23 -0.11 -0.02 -0.01 -0.04 0.93 0.75 2kvsA13 ILE 45 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.80 2kvsA13 ARG 46 H 0.03 0.36 -0.29 -0.55 8.46 8.00 2kvsA13 ARG 46 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 2kvsA13 ARG 46 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2kvsA13 ARG 46 HB3 -0.00 0.10 0.09 -0.04 1.80 1.94 2kvsA13 ARG 46 HG2 0.00 0.01 -0.13 -0.04 1.67 1.51 2kvsA13 ARG 46 HG3 0.01 -0.07 0.07 -0.04 1.67 1.64 2kvsA13 ARG 46 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 2kvsA13 ARG 46 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2kvsA13 ALA 47 H -0.07 0.30 -0.31 -0.55 8.40 7.77 2kvsA13 ALA 47 HA -0.09 0.08 0.20 -0.75 4.34 3.78 2kvsA13 ALA 47 HB3 -0.26 0.02 0.06 -0.04 1.41 1.18 2kvsA13 TYR 48 H 0.03 0.32 -0.55 -0.55 8.29 7.54 2kvsA13 TYR 48 HA 0.02 0.13 0.51 -0.75 4.56 4.46 2kvsA13 TYR 48 HB2 0.06 0.09 0.12 -0.04 3.06 3.29 2kvsA13 TYR 48 HB3 0.09 -0.03 0.00 -0.04 2.98 3.00 2kvsA13 TYR 48 HD2 0.01 0.05 0.03 -0.04 7.15 7.21 2kvsA13 TYR 48 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 2kvsA13 VAL 49 H 0.18 0.23 0.04 -0.55 8.24 8.14 2kvsA13 VAL 49 HA 0.44 -0.00 0.59 -0.75 4.13 4.40 2kvsA13 VAL 49 HB 0.14 -0.04 -0.01 -0.04 2.12 2.17 2kvsA13 VAL 49 HG13 0.11 0.01 0.03 -0.04 0.97 1.08 2kvsA13 VAL 49 HG23 0.07 0.03 0.15 -0.04 0.95 1.16 2kvsA13 MET 50 H 0.06 0.44 -0.06 -0.55 8.47 8.36 2kvsA13 MET 50 HA 0.04 0.13 0.55 -0.75 4.52 4.49 2kvsA13 MET 50 HB2 0.00 0.06 0.10 -0.04 2.15 2.27 2kvsA13 MET 50 HB3 0.01 -0.00 0.11 -0.04 2.03 2.10 2kvsA13 MET 50 HG2 0.03 0.01 -0.01 -0.04 2.63 2.62 2kvsA13 MET 50 HG3 0.04 -0.05 0.03 -0.04 2.56 2.53 2kvsA13 MET 50 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 2kvsA13 SER 51 H 0.01 0.50 -0.28 -0.55 8.46 8.15 2kvsA13 SER 51 HA -0.03 0.01 0.39 -0.75 4.49 4.10 2kvsA13 SER 51 HB2 -0.05 0.25 -0.00 -0.04 3.95 4.11 2kvsA13 SER 51 HB3 -0.03 0.04 -0.09 -0.04 3.93 3.80 2kvsA13 ASN 52 H -0.09 0.44 0.11 -0.55 8.53 8.45 2kvsA13 ASN 52 HA -0.20 0.12 0.67 -0.75 4.76 4.60 2kvsA13 ASN 52 HB2 -0.75 0.03 0.17 -0.04 2.88 2.29 2kvsA13 ASN 52 HB3 -0.59 -0.05 0.06 -0.04 2.79 2.16 2kvsA13 ASN 52 HD21 -0.01 0.48 0.20 -0.04 7.03 7.66 2kvsA13 ASN 52 HD22 0.03 -0.05 0.04 -0.04 7.74 7.71 2kvsA13 TYR 53 H -0.10 0.25 0.20 -0.55 8.29 8.10 2kvsA13 TYR 53 HA -0.03 0.08 0.76 -0.75 4.56 4.61 2kvsA13 TYR 53 HB2 -0.00 0.05 0.13 -0.04 3.06 3.20 2kvsA13 TYR 53 HB3 -0.03 -0.10 0.02 -0.04 2.98 2.83 2kvsA13 TYR 53 HD2 -0.03 -0.02 0.04 -0.04 7.15 7.10 2kvsA13 TYR 53 HE2 -0.12 0.02 -0.05 -0.04 6.85 6.66 2kvsA13 THR 54 H 0.07 0.09 0.18 -0.55 8.28 8.07 2kvsA13 THR 54 HA 0.04 0.19 0.41 -0.75 4.39 4.28 2kvsA13 THR 54 HB 0.02 0.00 0.00 -0.04 4.32 4.31 2kvsA13 THR 54 HG23 0.00 0.05 -0.01 -0.04 1.22 1.21 2kvsA13 ASP 55 H 0.04 0.03 0.08 -0.55 8.40 8.00 2kvsA13 ASP 55 HA 0.05 0.10 0.31 -0.75 4.63 4.34 2kvsA13 ASP 55 HB2 -0.01 0.10 0.14 -0.04 2.71 2.90 2kvsA13 ASP 55 HB3 -0.07 -0.07 0.08 -0.04 2.70 2.60 2kvsA13 HIS 56 H 0.18 0.18 0.19 -0.55 8.41 8.41 2kvsA13 HIS 56 HA 0.01 0.16 0.31 -0.75 4.63 4.36 2kvsA13 HIS 56 HB2 0.00 0.03 0.07 -0.04 3.26 3.33 2kvsA13 HIS 56 HB3 0.00 0.09 0.15 -0.04 3.20 3.40 2kvsA13 HIS 56 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.79 2kvsA13 HIS 56 HE1 -0.02 0.05 0.03 -0.04 7.75 7.77 2kvsA13 GLN 57 H -0.68 0.07 -0.25 -0.55 8.47 7.07 2kvsA13 GLN 57 HA -0.19 0.09 0.34 -0.75 4.36 3.85 2kvsA13 GLN 57 HB2 -0.28 -0.02 0.05 -0.04 2.15 1.85 2kvsA13 GLN 57 HB3 -0.28 0.05 -0.04 -0.04 2.02 1.71 2kvsA13 GLN 57 HG2 -0.98 -0.07 0.05 -0.04 2.40 1.35 2kvsA13 GLN 57 HG3 -0.30 0.06 0.02 -0.04 2.39 2.13 2kvsA13 GLN 57 HE21 -0.08 0.02 0.01 -0.04 6.97 6.88 2kvsA13 GLN 57 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.66 2kvsA13 LEU 58 H -0.13 0.14 -0.19 -0.55 8.37 7.64 2kvsA13 LEU 58 HA -0.07 0.05 0.36 -0.75 4.35 3.93 2kvsA13 LEU 58 HB2 -0.04 0.11 -0.02 -0.04 1.64 1.66 2kvsA13 LEU 58 HB3 -0.21 0.05 -0.01 -0.04 1.64 1.42 2kvsA13 LEU 58 HG -0.10 -0.10 0.01 -0.04 1.64 1.41 2kvsA13 LEU 58 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.80 2kvsA13 LEU 58 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.63 2kvsA13 ILE 59 H -0.00 0.29 -0.35 -0.55 8.25 7.64 2kvsA13 ILE 59 HA 0.06 0.04 0.43 -0.75 4.18 3.95 2kvsA13 ILE 59 HB 0.06 0.03 0.08 -0.04 1.89 2.02 2kvsA13 ILE 59 HG12 0.09 0.01 -0.21 -0.04 1.49 1.34 2kvsA13 ILE 59 HG13 0.06 0.11 -0.18 -0.04 1.21 1.16 2kvsA13 ILE 59 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 2kvsA13 ILE 59 HD13 0.06 0.02 -0.12 -0.04 0.88 0.80 2kvsA13 GLU 60 H 0.04 0.72 0.00 -0.55 8.60 8.81 2kvsA13 GLU 60 HA 0.06 -0.01 0.37 -0.75 4.29 3.96 2kvsA13 GLU 60 HB2 0.06 0.19 0.19 -0.04 2.09 2.49 2kvsA13 GLU 60 HB3 0.08 -0.01 -0.04 -0.04 1.99 1.98 2kvsA13 GLU 60 HG2 0.08 0.01 0.05 -0.04 2.34 2.43 2kvsA13 GLU 60 HG3 0.09 -0.01 -0.00 -0.04 2.34 2.38 2kvsA13 THR 61 H 0.06 0.59 -0.11 -0.55 8.28 8.27 2kvsA13 THR 61 HA 0.17 -0.00 0.35 -0.75 4.39 4.15 2kvsA13 THR 61 HB 0.11 0.11 0.07 -0.04 4.32 4.57 2kvsA13 THR 61 HG23 0.16 -0.02 0.01 -0.04 1.22 1.34 2kvsA13 THR 62 H 0.11 0.27 -0.72 -0.55 8.28 7.40 2kvsA13 THR 62 HA 0.29 0.08 0.62 -0.75 4.39 4.63 2kvsA13 THR 62 HB 0.03 0.09 0.24 -0.04 4.32 4.64 2kvsA13 THR 62 HG23 -0.24 -0.02 -0.10 -0.04 1.22 0.82 2kvsA13 ASN 63 H 0.04 0.68 0.22 -0.55 8.53 8.93 2kvsA13 ASN 63 HA -0.01 0.01 0.31 -0.75 4.76 4.32 2kvsA13 ASN 63 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 2kvsA13 ASN 63 HB3 0.02 -0.00 0.12 -0.04 2.79 2.88 2kvsA13 ASN 63 HD21 0.04 -0.05 -0.19 -0.04 7.03 6.78 2kvsA13 ASN 63 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 2kvsA13 ARG 64 H 0.05 0.55 -0.31 -0.55 8.46 8.21 2kvsA13 ARG 64 HA -0.00 0.03 0.48 -0.75 4.34 4.09 2kvsA13 ARG 64 HB2 0.05 0.01 0.08 -0.04 1.90 1.99 2kvsA13 ARG 64 HB3 0.07 0.06 0.03 -0.04 1.80 1.92 2kvsA13 ARG 64 HG2 0.00 -0.03 -0.21 -0.04 1.67 1.39 2kvsA13 ARG 64 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 2kvsA13 ARG 64 HD2 0.08 0.02 -0.08 -0.04 3.22 3.20 2kvsA13 ARG 64 HD3 0.06 -0.00 -0.06 -0.04 3.22 3.18 2kvsA13 ALA 65 H 0.02 0.34 -0.17 -0.55 8.40 8.05 2kvsA13 ALA 65 HA -0.75 0.03 0.41 -0.75 4.34 3.28 2kvsA13 ALA 65 HB3 -0.14 0.06 0.13 -0.04 1.41 1.41 2kvsA13 ILE 66 H -0.02 0.37 -0.26 -0.55 8.25 7.80 2kvsA13 ILE 66 HA 0.09 -0.01 0.40 -0.75 4.18 3.91 2kvsA13 ILE 66 HB -0.00 0.23 0.11 -0.04 1.89 2.19 2kvsA13 ILE 66 HG12 0.06 -0.04 0.04 -0.04 1.49 1.51 2kvsA13 ILE 66 HG13 -0.03 0.18 0.05 -0.04 1.21 1.36 2kvsA13 ILE 66 HG23 0.06 -0.04 -0.20 -0.04 0.93 0.71 2kvsA13 ILE 66 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 2kvsA13 SER 67 H -0.05 0.46 -0.22 -0.55 8.46 8.10 2kvsA13 SER 67 HA -0.02 -0.01 0.43 -0.75 4.49 4.13 2kvsA13 SER 67 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 2kvsA13 SER 67 HB3 -0.04 0.16 0.24 -0.04 3.93 4.24 2kvsA13 LEU 68 H -0.18 0.66 -0.04 -0.55 8.37 8.27 2kvsA13 LEU 68 HA -0.07 -0.01 0.44 -0.75 4.35 3.95 2kvsA13 LEU 68 HB2 -0.45 0.10 0.18 -0.04 1.64 1.42 2kvsA13 LEU 68 HB3 -0.25 -0.02 -0.02 -0.04 1.64 1.31 2kvsA13 LEU 68 HG -0.04 -0.03 0.02 -0.04 1.64 1.56 2kvsA13 LEU 68 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.79 2kvsA13 LEU 68 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2kvsA13 TYR 69 H -0.36 0.66 -0.11 -0.55 8.29 7.92 2kvsA13 TYR 69 HA -0.14 -0.00 0.42 -0.75 4.56 4.09 2kvsA13 TYR 69 HB2 -0.55 0.14 0.17 -0.04 3.06 2.78 2kvsA13 TYR 69 HB3 -0.65 -0.04 0.05 -0.04 2.98 2.30 2kvsA13 TYR 69 HD2 -0.16 -0.03 -0.08 -0.04 7.15 6.85 2kvsA13 TYR 69 HE2 0.06 -0.03 -0.09 -0.04 6.85 6.75 2kvsA13 MET 70 H -0.05 0.39 -0.37 -0.55 8.47 7.88 2kvsA13 MET 70 HA 0.00 0.02 0.54 -0.75 4.52 4.32 2kvsA13 MET 70 HB2 -0.01 0.19 0.29 -0.04 2.15 2.58 2kvsA13 MET 70 HB3 -0.00 -0.04 0.07 -0.04 2.03 2.01 2kvsA13 MET 70 HG2 -0.03 0.35 0.13 -0.04 2.63 3.04 2kvsA13 MET 70 HG3 0.01 -0.06 0.04 -0.04 2.56 2.51 2kvsA13 MET 70 HE3 0.08 -0.03 0.01 -0.04 2.10 2.13 2kvsA13 ALA 71 H 0.01 0.57 0.13 -0.55 8.40 8.56 2kvsA13 ALA 71 HA 0.03 0.00 0.30 -0.75 4.34 3.92 2kvsA13 ALA 71 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 2kvsA13 ASN 72 H 0.04 0.62 -0.20 -0.55 8.53 8.45 2kvsA13 ASN 72 HA 0.12 0.00 0.40 -0.75 4.76 4.53 2kvsA13 ASN 72 HB2 0.02 0.05 0.10 -0.04 2.88 3.01 2kvsA13 ASN 72 HB3 0.06 0.01 0.13 -0.04 2.79 2.94 2kvsA13 ASN 72 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 2kvsA13 ASN 72 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 2kvsA13 LEU 73 H 0.07 0.43 -0.10 -0.55 8.37 8.22 2kvsA13 LEU 73 HA 0.15 -0.01 0.35 -0.75 4.35 4.08 2kvsA13 LEU 73 HB2 0.07 0.06 0.22 -0.04 1.64 1.95 2kvsA13 LEU 73 HB3 0.05 0.06 0.22 -0.04 1.64 1.92 2kvsA13 LEU 73 HG 0.02 -0.04 0.03 -0.04 1.64 1.62 2kvsA13 LEU 73 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.59 2kvsA13 LEU 73 HD23 0.07 -0.02 0.05 -0.04 0.89 0.95 2kvsA13 GLU 74 H 0.03 0.61 -0.07 -0.55 8.60 8.62 2kvsA13 GLU 74 HA 0.26 0.03 0.31 -0.75 4.29 4.14 2kvsA13 GLU 74 HB2 -0.34 0.04 0.09 -0.04 2.09 1.84 2kvsA13 GLU 74 HB3 -0.22 -0.04 -0.02 -0.04 1.99 1.67 2kvsA13 GLU 74 HG2 -0.02 0.27 0.09 -0.04 2.34 2.64 2kvsA13 GLU 74 HG3 -0.07 -0.09 -0.05 -0.04 2.34 2.09 2kvsA13 HIS 75 H -0.05 0.45 -0.18 -0.55 8.41 8.08 2kvsA13 HIS 75 HA 0.04 0.04 0.51 -0.75 4.63 4.47 2kvsA13 HIS 75 HB2 0.08 0.11 0.14 -0.04 3.26 3.55 2kvsA13 HIS 75 HB3 0.08 -0.06 0.06 -0.04 3.20 3.24 2kvsA13 HIS 75 HD2 0.04 -0.02 -0.03 -0.04 6.97 6.91 2kvsA13 HIS 75 HE1 0.03 -0.07 0.03 -0.04 7.75 7.68 2kvsA13 HIS 76 H 0.22 0.59 0.01 -0.55 8.41 8.69 2kvsA13 HIS 76 HA -0.02 -0.02 0.41 -0.75 4.63 4.24 2kvsA13 HIS 76 HB2 0.05 -0.02 0.13 -0.04 3.26 3.39 2kvsA13 HIS 76 HB3 0.05 0.05 0.14 -0.04 3.20 3.40 2kvsA13 HIS 76 HD2 0.03 -0.00 -0.09 -0.04 6.97 6.86 2kvsA13 HIS 76 HE1 0.02 -0.03 0.01 -0.04 7.75 7.69 2kvsA13 HIS 77 H 0.15 0.52 -0.19 -0.55 8.41 8.35 2kvsA13 HIS 77 HA -0.33 0.05 0.66 -0.75 4.63 4.26 2kvsA13 HIS 77 HB2 -0.05 -0.10 0.13 -0.04 3.26 3.20 2kvsA13 HIS 77 HB3 -0.01 -0.03 0.10 -0.04 3.20 3.21 2kvsA13 HIS 77 HD2 0.03 -0.14 -0.02 -0.04 6.97 6.79 2kvsA13 HIS 77 HE1 -0.02 -0.19 0.05 -0.04 7.75 7.55 2kvsA13 HIS 78 H -0.27 0.18 -0.64 -0.55 8.41 7.13 2kvsA13 HIS 78 HA -0.08 0.05 0.36 -0.75 4.63 4.19 2kvsA13 HIS 78 HB2 -0.07 0.13 0.07 -0.04 3.26 3.35 2kvsA13 HIS 78 HB3 -0.01 -0.26 0.23 -0.04 3.20 3.11 2kvsA13 HIS 78 HD2 0.02 0.10 0.10 -0.04 6.97 7.14 2kvsA13 HIS 78 HE1 -0.04 -0.07 0.00 -0.04 7.75 7.60 2kvsA13 HIS 79 H 0.14 0.03 0.19 -0.55 8.41 8.22 2kvsA13 HIS 79 HA -0.05 0.24 0.60 -0.75 4.63 4.66 2kvsA13 HIS 79 HB2 -0.03 0.06 -0.04 -0.04 3.26 3.21 2kvsA13 HIS 79 HB3 0.03 -0.04 0.02 -0.04 3.20 3.17 2kvsA13 HIS 79 HD2 0.06 0.07 0.11 -0.04 6.97 7.17 2kvsA13 HIS 79 HE1 0.03 -0.03 0.02 -0.04 7.75 7.74 2kvsA13 HIS 80 H 0.12 0.02 0.10 -0.55 8.41 8.10 2kvsA13 HIS 80 HA -0.09 0.22 0.52 -0.75 4.63 4.53 2kvsA13 HIS 80 HB2 -0.07 0.06 -0.16 -0.04 3.26 3.06 2kvsA13 HIS 80 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.13 2kvsA13 HIS 80 HD2 -0.07 0.03 0.04 -0.04 6.97 6.93 2kvsA13 HIS 80 HE1 -0.03 -0.01 0.02 -0.04 7.75 7.68