============================================================================= 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 2.972 0.187 -0.174 -99.200 -91.000 TYR 9 0.840 8.641 3.376 -5.391 -99.200 -91.000 PHE 11 1.000 -1.916 -0.307 -6.923 -99.200 -91.000 PHE 15 1.000 -2.751 6.277 -7.557 -99.200 -91.000 PHE 22 1.000 -4.550 9.480 -3.615 -99.200 -91.000 HIS 28 0.900 7.428 9.926 5.091 -99.200 -91.000 PHE 35 1.000 14.108 0.490 10.161 -99.200 -91.000 HIS 42 0.900 3.187 -8.394 -1.906 -99.200 -91.000 TYR 48 0.840 6.990 -1.676 9.520 -99.200 -91.000 TYR 53 0.840 4.335 5.791 7.045 -99.200 -91.000 HIS 56 0.900 -7.316 11.562 8.415 -99.200 -91.000 TYR 69 0.840 -0.705 -4.925 -3.937 -99.200 -91.000 HIS 75 0.900 -12.508 -9.229 -9.027 -99.200 -91.000 HIS 76 0.900 -5.300 -9.382 -14.197 -99.200 -91.000 HIS 77 0.900 -3.910 -16.445 -10.254 -99.200 -91.000 HIS 78 0.900 -9.466 -16.189 -7.402 -99.200 -91.000 HIS 79 0.900 -10.568 -14.862 -15.295 -99.200 -91.000 HIS 80 0.900 -17.109 -11.511 -12.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvsA11 MET 1 HA -0.01 -0.12 0.22 -0.75 4.52 3.85 2kvsA11 MET 1 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 2kvsA11 MET 1 HB3 -0.00 0.08 0.01 -0.04 2.03 2.08 2kvsA11 MET 1 HG2 -0.01 -0.17 -0.19 -0.04 2.63 2.22 2kvsA11 MET 1 HG3 -0.03 -0.05 0.00 -0.04 2.56 2.45 2kvsA11 MET 1 HE3 -0.05 -0.01 -0.20 -0.04 2.10 1.79 2kvsA11 ALA 2 H -0.01 0.04 0.11 -0.55 8.40 7.98 2kvsA11 ALA 2 HA 0.00 0.20 0.69 -0.75 4.34 4.48 2kvsA11 ALA 2 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2kvsA11 GLY 3 H -0.01 -0.07 -0.11 -0.55 8.43 7.69 2kvsA11 GLY 3 HA2 -0.00 0.21 0.81 -0.51 4.01 4.52 2kvsA11 GLY 3 HA3 -0.03 -0.05 0.32 -0.51 4.01 3.74 2kvsA11 ASP 4 H -0.02 0.19 0.13 -0.55 8.40 8.15 2kvsA11 ASP 4 HA 0.07 0.30 0.92 -0.75 4.63 5.16 2kvsA11 ASP 4 HB2 0.11 0.15 -0.04 -0.04 2.71 2.88 2kvsA11 ASP 4 HB3 0.22 0.01 0.16 -0.04 2.70 3.05 2kvsA11 PRO 5 HA 0.09 0.23 0.68 -0.51 4.44 4.93 2kvsA11 PRO 5 HB2 0.03 0.01 0.05 -0.04 2.28 2.34 2kvsA11 PRO 5 HB3 -0.01 0.16 -0.04 -0.04 2.02 2.09 2kvsA11 PRO 5 HG2 0.04 0.05 -0.08 -0.04 2.03 2.00 2kvsA11 PRO 5 HG3 0.00 0.07 -0.05 -0.04 2.03 2.01 2kvsA11 PRO 5 HD2 0.06 0.09 0.16 -0.04 3.68 3.95 2kvsA11 PRO 5 HD3 0.03 0.23 -0.05 -0.04 3.65 3.82 2kvsA11 MET 6 H 0.16 0.08 -0.12 -0.55 8.47 8.03 2kvsA11 MET 6 HA 0.16 0.20 0.46 -0.75 4.52 4.58 2kvsA11 MET 6 HB2 0.11 0.00 0.08 -0.04 2.15 2.30 2kvsA11 MET 6 HB3 0.12 0.03 -0.00 -0.04 2.03 2.14 2kvsA11 MET 6 HG2 0.07 0.06 -0.05 -0.04 2.63 2.67 2kvsA11 MET 6 HG3 0.07 -0.03 -0.01 -0.04 2.56 2.55 2kvsA11 MET 6 HE3 0.03 0.02 -0.01 -0.04 2.10 2.10 2kvsA11 THR 7 H 0.16 0.11 -0.04 -0.55 8.28 7.96 2kvsA11 THR 7 HA 0.09 0.10 0.29 -0.75 4.39 4.12 2kvsA11 THR 7 HB 0.09 0.06 -0.03 -0.04 4.32 4.40 2kvsA11 THR 7 HG23 0.07 0.02 0.03 -0.04 1.22 1.29 2kvsA11 PHE 8 H 0.16 0.11 -0.51 -0.55 8.34 7.55 2kvsA11 PHE 8 HA -0.36 0.07 0.38 -0.75 4.62 3.95 2kvsA11 PHE 8 HB2 -0.07 0.02 0.03 -0.04 3.15 3.09 2kvsA11 PHE 8 HB3 0.05 0.11 0.02 -0.04 3.06 3.20 2kvsA11 PHE 8 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.17 2kvsA11 PHE 8 HE2 0.09 0.01 -0.06 -0.04 7.38 7.38 2kvsA11 PHE 8 HZ 0.12 -0.00 -0.07 -0.04 7.32 7.32 2kvsA11 TYR 9 H 0.33 0.25 -0.10 -0.55 8.29 8.21 2kvsA11 TYR 9 HA -0.12 0.01 0.44 -0.75 4.56 4.13 2kvsA11 TYR 9 HB2 0.14 0.03 0.08 -0.04 3.06 3.27 2kvsA11 TYR 9 HB3 0.08 0.09 0.13 -0.04 2.98 3.24 2kvsA11 TYR 9 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 2kvsA11 TYR 9 HE2 0.03 0.08 -0.05 -0.04 6.85 6.86 2kvsA11 ASN 10 H 0.15 0.63 -0.12 -0.55 8.53 8.65 2kvsA11 ASN 10 HA -0.06 0.04 0.32 -0.75 4.76 4.31 2kvsA11 ASN 10 HB2 0.12 0.01 -0.03 -0.04 2.88 2.94 2kvsA11 ASN 10 HB3 0.08 0.01 -0.02 -0.04 2.79 2.82 2kvsA11 ASN 10 HD21 0.06 0.03 -0.17 -0.04 7.03 6.92 2kvsA11 ASN 10 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 2kvsA11 PHE 11 H 0.05 0.34 -0.55 -0.55 8.34 7.63 2kvsA11 PHE 11 HA -0.05 0.11 0.71 -0.75 4.62 4.64 2kvsA11 PHE 11 HB2 -0.02 0.02 0.09 -0.04 3.15 3.20 2kvsA11 PHE 11 HB3 -0.23 0.08 0.21 -0.04 3.06 3.07 2kvsA11 PHE 11 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.16 2kvsA11 PHE 11 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 2kvsA11 PHE 11 HZ 0.11 0.04 -0.16 -0.04 7.32 7.27 2kvsA11 ILE 12 H -0.12 0.60 0.12 -0.55 8.25 8.31 2kvsA11 ILE 12 HA -0.01 0.04 0.33 -0.75 4.18 3.78 2kvsA11 ILE 12 HB -0.29 0.03 0.09 -0.04 1.89 1.68 2kvsA11 ILE 12 HG12 -0.08 -0.03 -0.05 -0.04 1.49 1.29 2kvsA11 ILE 12 HG13 -0.02 -0.06 -0.06 -0.04 1.21 1.03 2kvsA11 ILE 12 HG23 -0.32 0.04 0.01 -0.04 0.93 0.62 2kvsA11 ILE 12 HD13 -0.11 -0.01 0.02 -0.04 0.88 0.73 2kvsA11 MET 13 H -0.32 0.58 -0.33 -0.55 8.47 7.85 2kvsA11 MET 13 HA -0.27 -0.03 0.36 -0.75 4.52 3.83 2kvsA11 MET 13 HB2 -0.35 -0.05 0.04 -0.04 2.15 1.75 2kvsA11 MET 13 HB3 -0.95 0.13 0.06 -0.04 2.03 1.24 2kvsA11 MET 13 HG2 -0.23 -0.06 -0.03 -0.04 2.63 2.27 2kvsA11 MET 13 HG3 -0.24 0.11 -0.16 -0.04 2.56 2.22 2kvsA11 MET 13 HE3 -0.09 0.04 0.02 -0.04 2.10 2.03 2kvsA11 GLY 14 H -0.25 0.42 -0.51 -0.55 8.43 7.55 2kvsA11 GLY 14 HA2 -0.24 0.05 0.42 -0.51 4.01 3.72 2kvsA11 GLY 14 HA3 -0.43 0.12 0.27 -0.51 4.01 3.46 2kvsA11 PHE 15 H -0.00 0.53 -0.36 -0.55 8.34 7.96 2kvsA11 PHE 15 HA -0.11 0.15 0.76 -0.75 4.62 4.68 2kvsA11 PHE 15 HB2 -0.07 0.14 -0.03 -0.04 3.15 3.15 2kvsA11 PHE 15 HB3 -0.00 -0.18 0.06 -0.04 3.06 2.90 2kvsA11 PHE 15 HD2 -0.33 0.03 0.03 -0.04 7.28 6.98 2kvsA11 PHE 15 HE2 -0.51 0.03 -0.05 -0.04 7.38 6.80 2kvsA11 PHE 15 HZ -0.30 0.02 -0.05 -0.04 7.32 6.95 2kvsA11 GLN 16 H -0.03 0.30 -0.27 -0.55 8.47 7.93 2kvsA11 GLN 16 HA 0.05 -0.05 0.53 -0.75 4.36 4.14 2kvsA11 GLN 16 HB2 -0.03 -0.09 0.08 -0.04 2.15 2.06 2kvsA11 GLN 16 HB3 -0.07 0.18 0.15 -0.04 2.02 2.24 2kvsA11 GLN 16 HG2 0.04 -0.01 0.06 -0.04 2.40 2.45 2kvsA11 GLN 16 HG3 0.06 -0.05 -0.09 -0.04 2.39 2.27 2kvsA11 GLN 16 HE21 0.02 0.00 -0.14 -0.04 6.97 6.81 2kvsA11 GLN 16 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.55 2kvsA11 ASN 17 H -0.06 0.21 -0.23 -0.55 8.53 7.91 2kvsA11 ASN 17 HA -0.03 0.01 0.26 -0.75 4.76 4.25 2kvsA11 ASN 17 HB2 -0.08 0.04 0.08 -0.04 2.88 2.88 2kvsA11 ASN 17 HB3 -0.07 -0.02 0.01 -0.04 2.79 2.68 2kvsA11 ASN 17 HD21 -0.03 -0.02 -0.26 -0.04 7.03 6.68 2kvsA11 ASN 17 HD22 -0.03 -0.04 -0.12 -0.04 7.74 7.51 2kvsA11 ASP 18 H -0.00 0.11 -0.32 -0.55 8.40 7.63 2kvsA11 ASP 18 HA 0.01 0.22 0.87 -0.75 4.63 4.97 2kvsA11 ASP 18 HB2 0.01 -0.08 0.06 -0.04 2.71 2.66 2kvsA11 ASP 18 HB3 -0.00 0.05 -0.04 -0.04 2.70 2.66 2kvsA11 ASN 19 H 0.02 0.12 0.09 -0.55 8.53 8.21 2kvsA11 ASN 19 HA 0.03 0.07 0.32 -0.75 4.76 4.42 2kvsA11 ASN 19 HB2 0.02 -0.01 0.21 -0.04 2.88 3.05 2kvsA11 ASN 19 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 2kvsA11 ASN 19 HD21 0.01 -0.01 0.06 -0.04 7.03 7.04 2kvsA11 ASN 19 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2kvsA11 THR 20 H 0.07 0.34 0.43 -0.55 8.28 8.57 2kvsA11 THR 20 HA 0.08 0.24 0.82 -0.75 4.39 4.76 2kvsA11 THR 20 HB 0.35 -0.05 0.19 -0.04 4.32 4.76 2kvsA11 THR 20 HG23 0.14 0.07 -0.17 -0.04 1.22 1.21 2kvsA11 PRO 21 HA -0.11 0.10 0.49 -0.51 4.44 4.42 2kvsA11 PRO 21 HB2 -0.45 0.01 0.00 -0.04 2.28 1.81 2kvsA11 PRO 21 HB3 -0.18 0.05 0.13 -0.04 2.02 1.98 2kvsA11 PRO 21 HG2 -0.66 0.02 0.11 -0.04 2.03 1.45 2kvsA11 PRO 21 HG3 -0.19 0.10 0.09 -0.04 2.03 1.99 2kvsA11 PRO 21 HD2 0.09 0.15 0.29 -0.04 3.68 4.16 2kvsA11 PRO 21 HD3 -0.03 0.20 0.15 -0.04 3.65 3.94 2kvsA11 PHE 22 H -0.01 0.16 -0.23 -0.55 8.34 7.70 2kvsA11 PHE 22 HA -0.07 0.09 0.52 -0.75 4.62 4.40 2kvsA11 PHE 22 HB2 -0.03 0.08 0.04 -0.04 3.15 3.20 2kvsA11 PHE 22 HB3 -0.32 0.04 0.04 -0.04 3.06 2.78 2kvsA11 PHE 22 HD2 -0.13 -0.00 0.07 -0.04 7.28 7.18 2kvsA11 PHE 22 HE2 -0.06 0.03 0.00 -0.04 7.38 7.31 2kvsA11 PHE 22 HZ -0.05 0.03 -0.01 -0.04 7.32 7.25 2kvsA11 GLY 23 H 0.17 0.11 -0.22 -0.55 8.43 7.95 2kvsA11 GLY 23 HA2 0.09 0.01 0.22 -0.51 4.01 3.82 2kvsA11 GLY 23 HA3 0.08 0.24 0.31 -0.51 4.01 4.14 2kvsA11 ILE 24 H 0.02 0.25 -0.50 -0.55 8.25 7.47 2kvsA11 ILE 24 HA 0.03 0.08 0.40 -0.75 4.18 3.94 2kvsA11 ILE 24 HB -0.05 0.15 0.04 -0.04 1.89 1.99 2kvsA11 ILE 24 HG12 -0.01 0.15 0.07 -0.04 1.49 1.66 2kvsA11 ILE 24 HG13 -0.04 -0.05 0.02 -0.04 1.21 1.11 2kvsA11 ILE 24 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.74 2kvsA11 ILE 24 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 2kvsA11 LEU 25 H 0.02 0.29 -0.30 -0.55 8.37 7.84 2kvsA11 LEU 25 HA 0.03 0.03 0.44 -0.75 4.35 4.10 2kvsA11 LEU 25 HB2 0.04 -0.00 0.14 -0.04 1.64 1.77 2kvsA11 LEU 25 HB3 0.07 0.12 0.14 -0.04 1.64 1.94 2kvsA11 LEU 25 HG 0.18 -0.04 -0.01 -0.04 1.64 1.72 2kvsA11 LEU 25 HD13 0.27 -0.01 -0.25 -0.04 0.93 0.90 2kvsA11 LEU 25 HD23 0.23 -0.02 0.08 -0.04 0.89 1.14 2kvsA11 ALA 26 H 0.08 0.38 -0.11 -0.55 8.40 8.20 2kvsA11 ALA 26 HA 0.17 0.01 0.33 -0.75 4.34 4.08 2kvsA11 ALA 26 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 2kvsA11 GLU 27 H 0.10 0.58 -0.25 -0.55 8.60 8.48 2kvsA11 GLU 27 HA 0.13 0.05 0.45 -0.75 4.29 4.17 2kvsA11 GLU 27 HB2 0.07 0.06 0.08 -0.04 2.09 2.26 2kvsA11 GLU 27 HB3 0.08 0.05 0.14 -0.04 1.99 2.22 2kvsA11 GLU 27 HG2 0.04 -0.01 -0.22 -0.04 2.34 2.11 2kvsA11 GLU 27 HG3 0.05 -0.00 -0.00 -0.04 2.34 2.35 2kvsA11 HIS 28 H 0.15 0.51 -0.19 -0.55 8.41 8.34 2kvsA11 HIS 28 HA -0.02 0.03 0.34 -0.75 4.63 4.22 2kvsA11 HIS 28 HB2 -0.08 0.15 0.17 -0.04 3.26 3.46 2kvsA11 HIS 28 HB3 -0.12 0.02 0.10 -0.04 3.20 3.16 2kvsA11 HIS 28 HD2 -0.43 0.01 -0.09 -0.04 6.97 6.42 2kvsA11 HIS 28 HE1 -0.09 -0.01 0.01 -0.04 7.75 7.61 2kvsA11 VAL 29 H 0.20 0.52 -0.19 -0.55 8.24 8.22 2kvsA11 VAL 29 HA 0.18 0.08 0.66 -0.75 4.13 4.30 2kvsA11 VAL 29 HB 0.30 -0.05 0.05 -0.04 2.12 2.39 2kvsA11 VAL 29 HG13 0.47 0.02 -0.02 -0.04 0.97 1.40 2kvsA11 VAL 29 HG23 0.35 0.02 -0.01 -0.04 0.95 1.27 2kvsA11 SER 30 H 0.12 0.33 -0.30 -0.55 8.46 8.06 2kvsA11 SER 30 HA -0.16 0.04 0.47 -0.75 4.49 4.08 2kvsA11 SER 30 HB2 0.13 0.05 0.15 -0.04 3.95 4.24 2kvsA11 SER 30 HB3 0.06 0.12 0.15 -0.04 3.93 4.23 2kvsA11 GLU 31 H -0.02 0.20 -0.61 -0.55 8.60 7.62 2kvsA11 GLU 31 HA -0.04 0.04 0.36 -0.75 4.29 3.90 2kvsA11 GLU 31 HB2 -0.16 0.15 0.03 -0.04 2.09 2.07 2kvsA11 GLU 31 HB3 -0.10 -0.09 0.11 -0.04 1.99 1.87 2kvsA11 GLU 31 HG2 -0.06 -0.05 -0.00 -0.04 2.34 2.19 2kvsA11 GLU 31 HG3 -0.08 0.28 0.09 -0.04 2.34 2.59 2kvsA11 ASP 32 H -0.02 0.29 -0.70 -0.55 8.40 7.43 2kvsA11 ASP 32 HA 0.01 0.01 0.75 -0.75 4.63 4.64 2kvsA11 ASP 32 HB2 0.04 -0.00 0.04 -0.04 2.71 2.75 2kvsA11 ASP 32 HB3 0.04 0.18 0.10 -0.04 2.70 2.97 2kvsA11 LYS 33 H 0.04 -0.09 0.22 -0.55 8.42 8.03 2kvsA11 LYS 33 HA 0.00 0.26 0.90 -0.75 4.32 4.72 2kvsA11 LYS 33 HB2 0.02 -0.06 0.06 -0.04 1.87 1.84 2kvsA11 LYS 33 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 2kvsA11 LYS 33 HG2 -0.01 0.10 -0.14 -0.04 1.46 1.37 2kvsA11 LYS 33 HG3 -0.01 0.05 -0.42 -0.04 1.46 1.04 2kvsA11 LYS 33 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2kvsA11 LYS 33 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 2kvsA11 LYS 33 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2kvsA11 LYS 33 HE3 -0.01 0.06 -0.07 -0.04 2.99 2.93 2kvsA11 ALA 34 H 0.07 -0.10 0.21 -0.55 8.40 8.03 2kvsA11 ALA 34 HA 0.02 0.23 0.76 -0.75 4.34 4.60 2kvsA11 ALA 34 HB3 0.03 0.02 -0.02 -0.04 1.41 1.39 2kvsA11 PHE 35 H 0.17 -0.04 0.10 -0.55 8.34 8.03 2kvsA11 PHE 35 HA 0.01 0.22 0.68 -0.75 4.62 4.78 2kvsA11 PHE 35 HB2 0.02 -0.02 0.08 -0.04 3.15 3.19 2kvsA11 PHE 35 HB3 0.03 -0.03 0.07 -0.04 3.06 3.09 2kvsA11 PHE 35 HD2 0.05 -0.06 -0.19 -0.04 7.28 7.05 2kvsA11 PHE 35 HE2 0.11 0.00 -0.08 -0.04 7.38 7.37 2kvsA11 PHE 35 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 2kvsA11 PRO 36 HA -0.14 0.04 0.39 -0.51 4.44 4.22 2kvsA11 PRO 36 HB2 -0.21 0.00 0.15 -0.04 2.28 2.18 2kvsA11 PRO 36 HB3 -0.18 0.06 0.10 -0.04 2.02 1.96 2kvsA11 PRO 36 HG2 -0.63 0.03 0.12 -0.04 2.03 1.51 2kvsA11 PRO 36 HG3 -0.31 0.05 0.11 -0.04 2.03 1.84 2kvsA11 PRO 36 HD2 -1.36 0.06 0.18 -0.04 3.68 2.52 2kvsA11 PRO 36 HD3 -0.31 0.26 0.26 -0.04 3.65 3.82 2kvsA11 ARG 37 H -0.02 0.47 0.26 -0.55 8.46 8.62 2kvsA11 ARG 37 HA -0.09 0.17 0.66 -0.75 4.34 4.33 2kvsA11 ARG 37 HB2 -0.06 0.04 -0.01 -0.04 1.90 1.84 2kvsA11 ARG 37 HB3 -0.35 -0.05 -0.03 -0.04 1.80 1.33 2kvsA11 ARG 37 HG2 0.42 0.01 -0.09 -0.04 1.67 1.97 2kvsA11 ARG 37 HG3 0.40 0.06 -0.16 -0.04 1.67 1.93 2kvsA11 ARG 37 HD2 0.19 0.00 -0.04 -0.04 3.22 3.34 2kvsA11 ARG 37 HD3 0.11 0.04 -0.03 -0.04 3.22 3.30 2kvsA11 LEU 38 H -0.11 0.09 -0.09 -0.55 8.37 7.72 2kvsA11 LEU 38 HA -0.10 0.05 0.30 -0.75 4.35 3.86 2kvsA11 LEU 38 HB2 -0.15 0.21 0.03 -0.04 1.64 1.69 2kvsA11 LEU 38 HB3 -0.10 -0.13 0.07 -0.04 1.64 1.44 2kvsA11 LEU 38 HG -0.08 -0.00 -0.03 -0.04 1.64 1.50 2kvsA11 LEU 38 HD13 -0.10 0.02 -0.29 -0.04 0.93 0.51 2kvsA11 LEU 38 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 2kvsA11 GLU 39 H -0.24 0.44 0.32 -0.55 8.60 8.57 2kvsA11 GLU 39 HA -0.18 -0.03 0.24 -0.75 4.29 3.57 2kvsA11 GLU 39 HB2 -0.18 0.11 -0.34 -0.04 2.09 1.64 2kvsA11 GLU 39 HB3 -0.19 -0.07 0.07 -0.04 1.99 1.76 2kvsA11 GLU 39 HG2 -0.40 -0.05 -0.02 -0.04 2.34 1.82 2kvsA11 GLU 39 HG3 -0.57 0.25 -0.20 -0.04 2.34 1.78 2kvsA11 GLU 40 H -0.11 0.01 -0.56 -0.55 8.60 7.39 2kvsA11 GLU 40 HA -0.14 0.12 0.17 -0.75 4.29 3.69 2kvsA11 GLU 40 HB2 -0.09 -0.00 -0.01 -0.04 2.09 1.94 2kvsA11 GLU 40 HB3 -0.08 0.04 -0.02 -0.04 1.99 1.89 2kvsA11 GLU 40 HG2 -0.08 -0.06 -0.00 -0.04 2.34 2.16 2kvsA11 GLU 40 HG3 -0.08 -0.01 -0.09 -0.04 2.34 2.12 2kvsA11 ARG 41 H -0.10 0.02 -0.27 -0.55 8.46 7.55 2kvsA11 ARG 41 HA -0.12 0.16 0.81 -0.75 4.34 4.43 2kvsA11 ARG 41 HB2 -0.05 -0.01 0.15 -0.04 1.90 1.95 2kvsA11 ARG 41 HB3 -0.02 -0.14 0.08 -0.04 1.80 1.68 2kvsA11 ARG 41 HG2 -0.05 0.01 -0.02 -0.04 1.67 1.57 2kvsA11 ARG 41 HG3 -0.02 0.05 0.03 -0.04 1.67 1.68 2kvsA11 ARG 41 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.19 2kvsA11 ARG 41 HD3 -0.04 0.06 0.06 -0.04 3.22 3.25 2kvsA11 HIS 42 H -0.12 0.26 0.20 -0.55 8.41 8.20 2kvsA11 HIS 42 HA 0.03 0.15 0.24 -0.75 4.63 4.30 2kvsA11 HIS 42 HB2 0.18 -0.01 0.11 -0.04 3.26 3.50 2kvsA11 HIS 42 HB3 0.43 -0.01 0.12 -0.04 3.20 3.70 2kvsA11 HIS 42 HD2 0.08 -0.06 0.01 -0.04 6.97 6.95 2kvsA11 HIS 42 HE1 0.09 -0.02 0.10 -0.04 7.75 7.87 2kvsA11 GLN 43 H 0.07 -0.03 -0.69 -0.55 8.47 7.28 2kvsA11 GLN 43 HA 0.10 0.20 0.78 -0.75 4.36 4.68 2kvsA11 GLN 43 HB2 0.06 0.03 0.03 -0.04 2.15 2.24 2kvsA11 GLN 43 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 2kvsA11 GLN 43 HG2 0.03 0.04 -0.03 -0.04 2.40 2.40 2kvsA11 GLN 43 HG3 0.03 -0.02 -0.16 -0.04 2.39 2.20 2kvsA11 GLN 43 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2kvsA11 GLN 43 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2kvsA11 VAL 44 H 0.00 0.19 0.01 -0.55 8.24 7.89 2kvsA11 VAL 44 HA 0.01 0.07 0.35 -0.75 4.13 3.80 2kvsA11 VAL 44 HB 0.00 0.02 0.11 -0.04 2.12 2.22 2kvsA11 VAL 44 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 2kvsA11 VAL 44 HG23 -0.06 0.09 -0.02 -0.04 0.95 0.92 2kvsA11 ILE 45 H -0.05 0.27 -0.49 -0.55 8.25 7.43 2kvsA11 ILE 45 HA -0.12 0.04 0.39 -0.75 4.18 3.74 2kvsA11 ILE 45 HB -0.22 0.07 -0.03 -0.04 1.89 1.68 2kvsA11 ILE 45 HG12 -0.22 -0.01 0.02 -0.04 1.49 1.24 2kvsA11 ILE 45 HG13 -0.10 0.07 -0.05 -0.04 1.21 1.10 2kvsA11 ILE 45 HG23 -0.81 -0.00 -0.09 -0.04 0.93 -0.02 2kvsA11 ILE 45 HD13 -0.19 0.04 0.01 -0.04 0.88 0.69 2kvsA11 ARG 46 H -0.02 0.36 -0.29 -0.55 8.46 7.96 2kvsA11 ARG 46 HA 0.01 0.02 0.33 -0.75 4.34 3.94 2kvsA11 ARG 46 HB2 0.05 0.00 0.11 -0.04 1.90 2.02 2kvsA11 ARG 46 HB3 0.02 0.11 0.12 -0.04 1.80 2.01 2kvsA11 ARG 46 HG2 0.01 0.01 -0.19 -0.04 1.67 1.46 2kvsA11 ARG 46 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.60 2kvsA11 ARG 46 HD2 0.05 -0.01 0.00 -0.04 3.22 3.23 2kvsA11 ARG 46 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 2kvsA11 ALA 47 H 0.00 0.18 -0.24 -0.55 8.40 7.79 2kvsA11 ALA 47 HA -0.02 0.07 0.46 -0.75 4.34 4.09 2kvsA11 ALA 47 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2kvsA11 TYR 48 H 0.07 0.59 -0.00 -0.55 8.29 8.40 2kvsA11 TYR 48 HA -0.07 0.04 0.34 -0.75 4.56 4.11 2kvsA11 TYR 48 HB2 -0.07 -0.03 0.10 -0.04 3.06 3.02 2kvsA11 TYR 48 HB3 -0.12 0.03 0.16 -0.04 2.98 3.01 2kvsA11 TYR 48 HD2 -0.07 -0.02 -0.08 -0.04 7.15 6.94 2kvsA11 TYR 48 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 2kvsA11 VAL 49 H -0.04 0.61 -0.09 -0.55 8.24 8.17 2kvsA11 VAL 49 HA -0.64 0.04 0.40 -0.75 4.13 3.18 2kvsA11 VAL 49 HB -0.66 -0.06 0.02 -0.04 2.12 1.38 2kvsA11 VAL 49 HG13 -0.07 0.03 0.02 -0.04 0.97 0.91 2kvsA11 VAL 49 HG23 -0.04 0.05 0.05 -0.04 0.95 0.96 2kvsA11 MET 50 H -0.13 0.39 -0.19 -0.55 8.47 7.99 2kvsA11 MET 50 HA -0.08 0.01 0.41 -0.75 4.52 4.11 2kvsA11 MET 50 HB2 -0.06 0.09 0.15 -0.04 2.15 2.30 2kvsA11 MET 50 HB3 -0.05 -0.03 0.06 -0.04 2.03 1.96 2kvsA11 MET 50 HG2 -0.02 -0.10 0.07 -0.04 2.63 2.53 2kvsA11 MET 50 HG3 -0.03 0.32 0.19 -0.04 2.56 3.00 2kvsA11 MET 50 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.90 2kvsA11 SER 51 H -0.17 0.39 -0.39 -0.55 8.46 7.74 2kvsA11 SER 51 HA -0.09 0.02 0.41 -0.75 4.49 4.08 2kvsA11 SER 51 HB2 -0.11 -0.02 0.09 -0.04 3.95 3.87 2kvsA11 SER 51 HB3 -0.24 0.15 0.09 -0.04 3.93 3.89 2kvsA11 ASN 52 H -0.23 0.24 -0.63 -0.55 8.53 7.36 2kvsA11 ASN 52 HA -0.08 0.14 0.89 -0.75 4.76 4.96 2kvsA11 ASN 52 HB2 -0.32 0.03 0.12 -0.04 2.88 2.67 2kvsA11 ASN 52 HB3 -0.01 -0.09 -0.02 -0.04 2.79 2.63 2kvsA11 ASN 52 HD21 -0.55 0.44 0.01 -0.04 7.03 6.88 2kvsA11 ASN 52 HD22 -0.62 -0.09 -0.09 -0.04 7.74 6.90 2kvsA11 TYR 53 H -0.17 0.65 0.23 -0.55 8.29 8.45 2kvsA11 TYR 53 HA -0.05 -0.05 0.36 -0.75 4.56 4.08 2kvsA11 TYR 53 HB2 -0.04 0.07 -0.02 -0.04 3.06 3.02 2kvsA11 TYR 53 HB3 -0.07 -0.18 -0.03 -0.04 2.98 2.66 2kvsA11 TYR 53 HD2 0.01 -0.01 -0.17 -0.04 7.15 6.94 2kvsA11 TYR 53 HE2 0.12 0.01 -0.04 -0.04 6.85 6.91 2kvsA11 THR 54 H 0.03 -0.01 0.22 -0.55 8.28 7.97 2kvsA11 THR 54 HA 0.01 0.26 0.62 -0.75 4.39 4.52 2kvsA11 THR 54 HB 0.01 0.12 0.06 -0.04 4.32 4.47 2kvsA11 THR 54 HG23 -0.02 -0.02 0.08 -0.04 1.22 1.22 2kvsA11 ASP 55 H -0.04 -0.02 0.11 -0.55 8.40 7.90 2kvsA11 ASP 55 HA 0.01 0.17 0.47 -0.75 4.63 4.53 2kvsA11 ASP 55 HB2 -0.05 0.11 0.11 -0.04 2.71 2.84 2kvsA11 ASP 55 HB3 -0.08 -0.07 0.09 -0.04 2.70 2.59 2kvsA11 HIS 56 H 0.10 0.18 0.19 -0.55 8.41 8.34 2kvsA11 HIS 56 HA -0.01 0.18 0.37 -0.75 4.63 4.42 2kvsA11 HIS 56 HB2 -0.03 0.03 0.20 -0.04 3.26 3.43 2kvsA11 HIS 56 HB3 -0.04 0.00 0.05 -0.04 3.20 3.16 2kvsA11 HIS 56 HD2 -0.01 0.04 0.04 -0.04 6.97 6.99 2kvsA11 HIS 56 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2kvsA11 GLN 57 H 0.03 0.12 -0.05 -0.55 8.47 8.02 2kvsA11 GLN 57 HA -0.04 0.06 0.33 -0.75 4.36 3.96 2kvsA11 GLN 57 HB2 -0.07 -0.00 0.07 -0.04 2.15 2.10 2kvsA11 GLN 57 HB3 -0.14 0.11 0.03 -0.04 2.02 1.98 2kvsA11 GLN 57 HG2 -0.04 -0.05 0.07 -0.04 2.40 2.34 2kvsA11 GLN 57 HG3 -0.09 0.06 0.05 -0.04 2.39 2.38 2kvsA11 GLN 57 HE21 -0.11 0.03 0.03 -0.04 6.97 6.88 2kvsA11 GLN 57 HE22 -0.16 0.03 0.01 -0.04 7.69 7.53 2kvsA11 LEU 58 H -0.05 0.07 -0.37 -0.55 8.37 7.47 2kvsA11 LEU 58 HA -0.04 0.06 0.40 -0.75 4.35 4.01 2kvsA11 LEU 58 HB2 -0.03 0.15 -0.01 -0.04 1.64 1.71 2kvsA11 LEU 58 HB3 -0.16 0.06 -0.02 -0.04 1.64 1.48 2kvsA11 LEU 58 HG -0.18 -0.12 0.00 -0.04 1.64 1.30 2kvsA11 LEU 58 HD13 -0.49 -0.03 0.05 -0.04 0.93 0.42 2kvsA11 LEU 58 HD23 -0.36 0.02 -0.08 -0.04 0.89 0.43 2kvsA11 ILE 59 H 0.01 0.34 -0.26 -0.55 8.25 7.79 2kvsA11 ILE 59 HA 0.08 0.09 0.54 -0.75 4.18 4.14 2kvsA11 ILE 59 HB -0.09 0.08 0.09 -0.04 1.89 1.93 2kvsA11 ILE 59 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.38 2kvsA11 ILE 59 HG13 0.04 -0.00 -0.13 -0.04 1.21 1.07 2kvsA11 ILE 59 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 2kvsA11 ILE 59 HD13 -0.05 0.07 -0.05 -0.04 0.88 0.82 2kvsA11 GLU 60 H -0.01 0.58 -0.01 -0.55 8.60 8.61 2kvsA11 GLU 60 HA 0.02 0.04 0.32 -0.75 4.29 3.92 2kvsA11 GLU 60 HB2 0.06 0.18 0.03 -0.04 2.09 2.31 2kvsA11 GLU 60 HB3 -0.03 -0.06 0.12 -0.04 1.99 1.98 2kvsA11 GLU 60 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.24 2kvsA11 GLU 60 HG3 0.04 -0.02 -0.11 -0.04 2.34 2.21 2kvsA11 THR 61 H -0.02 0.63 -0.01 -0.55 8.28 8.34 2kvsA11 THR 61 HA 0.17 -0.00 0.39 -0.75 4.39 4.19 2kvsA11 THR 61 HB 0.05 0.10 0.13 -0.04 4.32 4.56 2kvsA11 THR 61 HG23 0.17 0.01 -0.01 -0.04 1.22 1.34 2kvsA11 THR 62 H 0.11 0.29 -0.45 -0.55 8.28 7.69 2kvsA11 THR 62 HA 0.22 -0.02 0.41 -0.75 4.39 4.24 2kvsA11 THR 62 HB 0.12 0.17 0.16 -0.04 4.32 4.73 2kvsA11 THR 62 HG23 0.16 -0.02 -0.07 -0.04 1.22 1.25 2kvsA11 ASN 63 H 0.08 0.64 -0.05 -0.55 8.53 8.65 2kvsA11 ASN 63 HA 0.07 -0.02 0.38 -0.75 4.76 4.43 2kvsA11 ASN 63 HB2 0.05 0.10 0.16 -0.04 2.88 3.14 2kvsA11 ASN 63 HB3 0.04 -0.05 0.03 -0.04 2.79 2.77 2kvsA11 ASN 63 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2kvsA11 ASN 63 HD22 0.04 -0.08 0.01 -0.04 7.74 7.66 2kvsA11 ARG 64 H 0.09 0.51 -0.22 -0.55 8.46 8.29 2kvsA11 ARG 64 HA 0.07 0.06 0.58 -0.75 4.34 4.29 2kvsA11 ARG 64 HB2 0.11 0.01 0.07 -0.04 1.90 2.05 2kvsA11 ARG 64 HB3 0.11 0.06 0.13 -0.04 1.80 2.06 2kvsA11 ARG 64 HG2 0.01 -0.00 -0.17 -0.04 1.67 1.47 2kvsA11 ARG 64 HG3 0.05 -0.01 0.03 -0.04 1.67 1.70 2kvsA11 ARG 64 HD2 0.17 -0.02 -0.02 -0.04 3.22 3.31 2kvsA11 ARG 64 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 2kvsA11 ALA 65 H 0.10 0.67 0.03 -0.55 8.40 8.65 2kvsA11 ALA 65 HA 0.22 0.02 0.30 -0.75 4.34 4.13 2kvsA11 ALA 65 HB3 0.13 -0.01 0.11 -0.04 1.41 1.59 2kvsA11 ILE 66 H 0.16 0.71 0.06 -0.55 8.25 8.62 2kvsA11 ILE 66 HA 0.20 -0.02 0.38 -0.75 4.18 3.98 2kvsA11 ILE 66 HB 0.11 0.11 0.12 -0.04 1.89 2.20 2kvsA11 ILE 66 HG12 0.26 0.10 0.14 -0.04 1.49 1.94 2kvsA11 ILE 66 HG13 0.12 -0.09 0.03 -0.04 1.21 1.23 2kvsA11 ILE 66 HG23 0.12 -0.00 -0.02 -0.04 0.93 0.99 2kvsA11 ILE 66 HD13 0.18 0.01 0.07 -0.04 0.88 1.10 2kvsA11 SER 67 H 0.09 0.36 -0.37 -0.55 8.46 7.98 2kvsA11 SER 67 HA 0.04 -0.02 0.46 -0.75 4.49 4.22 2kvsA11 SER 67 HB2 0.04 0.07 0.18 -0.04 3.95 4.20 2kvsA11 SER 67 HB3 0.05 0.13 0.22 -0.04 3.93 4.30 2kvsA11 LEU 68 H 0.08 0.62 0.01 -0.55 8.37 8.54 2kvsA11 LEU 68 HA 0.03 0.03 0.32 -0.75 4.35 3.97 2kvsA11 LEU 68 HB2 0.16 0.11 0.08 -0.04 1.64 1.95 2kvsA11 LEU 68 HB3 0.17 -0.03 0.10 -0.04 1.64 1.85 2kvsA11 LEU 68 HG 0.04 -0.01 0.00 -0.04 1.64 1.63 2kvsA11 LEU 68 HD13 0.05 0.00 0.04 -0.04 0.93 0.98 2kvsA11 LEU 68 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 2kvsA11 TYR 69 H 0.02 0.26 -0.77 -0.55 8.29 7.25 2kvsA11 TYR 69 HA -0.67 0.13 0.84 -0.75 4.56 4.10 2kvsA11 TYR 69 HB2 -1.20 -0.01 -0.01 -0.04 3.06 1.79 2kvsA11 TYR 69 HB3 -0.26 0.07 0.16 -0.04 2.98 2.91 2kvsA11 TYR 69 HD2 -0.42 0.05 0.03 -0.04 7.15 6.77 2kvsA11 TYR 69 HE2 -0.11 -0.02 -0.06 -0.04 6.85 6.63 2kvsA11 MET 70 H -0.02 0.77 0.25 -0.55 8.47 8.92 2kvsA11 MET 70 HA -0.50 -0.01 0.46 -0.75 4.52 3.71 2kvsA11 MET 70 HB2 -0.06 -0.06 0.09 -0.04 2.15 2.08 2kvsA11 MET 70 HB3 0.01 -0.01 0.14 -0.04 2.03 2.14 2kvsA11 MET 70 HG2 0.04 -0.08 0.03 -0.04 2.63 2.57 2kvsA11 MET 70 HG3 0.02 0.36 0.31 -0.04 2.56 3.21 2kvsA11 MET 70 HE3 0.01 -0.01 0.04 -0.04 2.10 2.11 2kvsA11 ALA 71 H -0.07 0.63 -0.03 -0.55 8.40 8.39 2kvsA11 ALA 71 HA -0.03 0.03 0.49 -0.75 4.34 4.08 2kvsA11 ALA 71 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 2kvsA11 ASN 72 H -0.13 0.21 -0.86 -0.55 8.53 7.20 2kvsA11 ASN 72 HA 0.03 0.16 0.82 -0.75 4.76 5.02 2kvsA11 ASN 72 HB2 0.00 0.17 0.04 -0.04 2.88 3.05 2kvsA11 ASN 72 HB3 -0.09 0.08 0.15 -0.04 2.79 2.89 2kvsA11 ASN 72 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 2kvsA11 ASN 72 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 2kvsA11 LEU 73 H -0.21 0.54 0.11 -0.55 8.37 8.26 2kvsA11 LEU 73 HA -0.02 0.08 0.37 -0.75 4.35 4.03 2kvsA11 LEU 73 HB2 -0.40 0.08 0.15 -0.04 1.64 1.43 2kvsA11 LEU 73 HB3 -0.23 -0.05 0.21 -0.04 1.64 1.52 2kvsA11 LEU 73 HG -0.18 -0.04 0.01 -0.04 1.64 1.39 2kvsA11 LEU 73 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 2kvsA11 LEU 73 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 2kvsA11 GLU 74 H -0.04 0.34 0.02 -0.55 8.60 8.37 2kvsA11 GLU 74 HA 0.16 0.08 0.35 -0.75 4.29 4.12 2kvsA11 GLU 74 HB2 0.06 0.02 -0.00 -0.04 2.09 2.13 2kvsA11 GLU 74 HB3 0.05 -0.03 0.10 -0.04 1.99 2.06 2kvsA11 GLU 74 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 2kvsA11 GLU 74 HG3 -0.02 0.34 0.21 -0.04 2.34 2.83 2kvsA11 HIS 75 H 0.12 0.10 -0.50 -0.55 8.41 7.59 2kvsA11 HIS 75 HA 0.02 0.01 0.36 -0.75 4.63 4.27 2kvsA11 HIS 75 HB2 -0.00 0.02 0.05 -0.04 3.26 3.28 2kvsA11 HIS 75 HB3 0.04 0.11 0.01 -0.04 3.20 3.32 2kvsA11 HIS 75 HD2 0.09 0.03 -0.15 -0.04 6.97 6.89 2kvsA11 HIS 75 HE1 0.06 -0.05 -0.04 -0.04 7.75 7.68 2kvsA11 HIS 76 H 0.20 0.45 -0.36 -0.55 8.41 8.15 2kvsA11 HIS 76 HA 0.00 0.06 0.61 -0.75 4.63 4.55 2kvsA11 HIS 76 HB2 0.06 0.02 0.13 -0.04 3.26 3.44 2kvsA11 HIS 76 HB3 0.03 0.08 0.15 -0.04 3.20 3.42 2kvsA11 HIS 76 HD2 0.06 -0.00 0.08 -0.04 6.97 7.07 2kvsA11 HIS 76 HE1 0.04 -0.05 -0.00 -0.04 7.75 7.69 2kvsA11 HIS 77 H 0.13 0.26 -0.27 -0.55 8.41 7.99 2kvsA11 HIS 77 HA -0.22 0.08 0.74 -0.75 4.63 4.47 2kvsA11 HIS 77 HB2 -0.02 -0.00 0.08 -0.04 3.26 3.27 2kvsA11 HIS 77 HB3 0.01 0.01 0.09 -0.04 3.20 3.27 2kvsA11 HIS 77 HD2 -0.10 0.04 0.08 -0.04 6.97 6.95 2kvsA11 HIS 77 HE1 -0.05 -0.04 0.02 -0.04 7.75 7.63 2kvsA11 HIS 78 H -0.09 0.19 -0.50 -0.55 8.41 7.46 2kvsA11 HIS 78 HA -0.30 0.09 0.79 -0.75 4.63 4.46 2kvsA11 HIS 78 HB2 -0.21 0.03 0.07 -0.04 3.26 3.11 2kvsA11 HIS 78 HB3 -0.16 -0.05 0.12 -0.04 3.20 3.06 2kvsA11 HIS 78 HD2 -0.07 -0.02 0.05 -0.04 6.97 6.89 2kvsA11 HIS 78 HE1 -0.01 -0.07 -0.04 -0.04 7.75 7.58 2kvsA11 HIS 79 H -0.03 0.15 0.17 -0.55 8.41 8.16 2kvsA11 HIS 79 HA -0.20 0.22 0.64 -0.75 4.63 4.53 2kvsA11 HIS 79 HB2 -0.11 -0.05 -0.05 -0.04 3.26 3.02 2kvsA11 HIS 79 HB3 -0.17 -0.09 0.10 -0.04 3.20 3.00 2kvsA11 HIS 79 HD2 -0.15 -0.05 0.10 -0.04 6.97 6.83 2kvsA11 HIS 79 HE1 -0.13 -0.04 -0.08 -0.04 7.75 7.46 2kvsA11 HIS 80 H -0.30 0.24 0.06 -0.55 8.41 7.87 2kvsA11 HIS 80 HA 0.03 0.19 0.55 -0.75 4.63 4.65 2kvsA11 HIS 80 HB2 0.03 -0.00 0.05 -0.04 3.26 3.30 2kvsA11 HIS 80 HB3 0.01 0.10 -0.14 -0.04 3.20 3.13 2kvsA11 HIS 80 HD2 -0.03 0.06 -0.15 -0.04 6.97 6.80 2kvsA11 HIS 80 HE1 0.07 -0.00 0.01 -0.04 7.75 7.78