============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 47 0.840 8.515 -5.097 -7.983 -99.200 -91.000 PHE 50 1.000 12.985 -0.680 -10.928 -99.200 -91.000 PHE 62 1.000 -3.337 0.334 -8.068 -99.200 -91.000 HIS 72 0.900 -11.990 -3.386 -3.451 -99.200 -91.000 HIS 73 0.900 -14.500 -4.665 2.198 -99.200 -91.000 HIS 74 0.900 -17.984 -10.973 0.200 -99.200 -91.000 HIS 75 0.900 -11.307 -11.629 2.944 -99.200 -91.000 HIS 76 0.900 -16.129 -7.362 6.571 -99.200 -91.000 HIS 77 0.900 -20.321 -14.026 8.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9qA19 MET 1 HA 0.00 -0.06 0.18 -0.75 4.52 3.88 2k9qA19 MET 1 HB2 0.00 0.00 -0.04 -0.04 2.15 2.07 2k9qA19 MET 1 HB3 0.00 -0.03 0.00 -0.04 2.03 1.96 2k9qA19 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.61 2k9qA19 MET 1 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2k9qA19 MET 1 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 2k9qA19 GLU 2 H 0.00 0.08 0.09 -0.55 8.60 8.22 2k9qA19 GLU 2 HA 0.00 0.09 0.48 -0.75 4.29 4.11 2k9qA19 GLU 2 HB2 0.00 -0.17 0.02 -0.04 2.09 1.90 2k9qA19 GLU 2 HB3 0.00 0.09 0.12 -0.04 1.99 2.16 2k9qA19 GLU 2 HG2 0.00 -0.04 0.16 -0.04 2.34 2.42 2k9qA19 GLU 2 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2k9qA19 LEU 3 H 0.00 0.18 0.23 -0.55 8.37 8.24 2k9qA19 LEU 3 HA 0.00 0.13 0.45 -0.75 4.35 4.18 2k9qA19 LEU 3 HB2 0.00 0.06 0.18 -0.04 1.64 1.84 2k9qA19 LEU 3 HB3 0.00 0.01 0.17 -0.04 1.64 1.78 2k9qA19 LEU 3 HG 0.00 -0.03 0.07 -0.04 1.64 1.64 2k9qA19 LEU 3 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 2k9qA19 LEU 3 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 2k9qA19 SER 4 H 0.00 0.11 -0.05 -0.55 8.46 7.98 2k9qA19 SER 4 HA 0.00 0.08 0.44 -0.75 4.49 4.26 2k9qA19 SER 4 HB2 0.00 -0.13 0.08 -0.04 3.95 3.86 2k9qA19 SER 4 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 2k9qA19 ASN 5 H 0.00 0.10 -0.53 -0.55 8.53 7.56 2k9qA19 ASN 5 HA 0.00 0.05 0.38 -0.75 4.76 4.44 2k9qA19 ASN 5 HB2 0.00 -0.06 0.08 -0.04 2.88 2.86 2k9qA19 ASN 5 HB3 0.00 0.18 0.04 -0.04 2.79 2.98 2k9qA19 ASN 5 HD21 0.00 0.03 -0.39 -0.04 7.03 6.63 2k9qA19 ASN 5 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 2k9qA19 GLU 6 H 0.00 0.36 -0.23 -0.55 8.60 8.19 2k9qA19 GLU 6 HA -0.00 0.03 0.43 -0.75 4.29 3.99 2k9qA19 GLU 6 HB2 0.00 0.17 0.18 -0.04 2.09 2.41 2k9qA19 GLU 6 HB3 -0.00 -0.03 0.00 -0.04 1.99 1.92 2k9qA19 GLU 6 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 2k9qA19 GLU 6 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2k9qA19 LEU 7 H 0.00 0.41 -0.17 -0.55 8.37 8.07 2k9qA19 LEU 7 HA 0.00 0.01 0.40 -0.75 4.35 4.01 2k9qA19 LEU 7 HB2 0.00 0.15 0.19 -0.04 1.64 1.94 2k9qA19 LEU 7 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2k9qA19 LEU 7 HG 0.00 0.07 0.04 -0.04 1.64 1.71 2k9qA19 LEU 7 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2k9qA19 LEU 7 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2k9qA19 LYS 8 H 0.00 0.51 -0.20 -0.55 8.42 8.18 2k9qA19 LYS 8 HA 0.00 0.00 0.42 -0.75 4.32 3.99 2k9qA19 LYS 8 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2k9qA19 LYS 8 HB3 0.00 0.10 0.15 -0.04 1.79 2.01 2k9qA19 LYS 8 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 2k9qA19 LYS 8 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2k9qA19 LYS 8 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2k9qA19 LYS 8 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2k9qA19 LYS 8 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2k9qA19 LYS 8 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2k9qA19 VAL 9 H 0.00 0.57 -0.12 -0.55 8.24 8.14 2k9qA19 VAL 9 HA 0.00 0.01 0.43 -0.75 4.13 3.82 2k9qA19 VAL 9 HB -0.00 0.07 0.20 -0.04 2.12 2.35 2k9qA19 VAL 9 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2k9qA19 VAL 9 HG23 0.00 0.01 0.05 -0.04 0.95 0.96 2k9qA19 GLU 10 H -0.00 0.70 -0.07 -0.55 8.60 8.69 2k9qA19 GLU 10 HA -0.00 0.01 0.41 -0.75 4.29 3.96 2k9qA19 GLU 10 HB2 -0.00 0.07 0.16 -0.04 2.09 2.28 2k9qA19 GLU 10 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.91 2k9qA19 GLU 10 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2k9qA19 GLU 10 HG3 -0.00 0.11 0.11 -0.04 2.34 2.52 2k9qA19 ARG 11 H 0.00 0.63 -0.16 -0.55 8.46 8.38 2k9qA19 ARG 11 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 2k9qA19 ARG 11 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 2k9qA19 ARG 11 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 2k9qA19 ARG 11 HG2 0.00 0.01 -0.15 -0.04 1.67 1.49 2k9qA19 ARG 11 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 2k9qA19 ARG 11 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 2k9qA19 ARG 11 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2k9qA19 ILE 12 H 0.00 0.57 -0.20 -0.55 8.25 8.07 2k9qA19 ILE 12 HA 0.00 -0.01 0.46 -0.75 4.18 3.87 2k9qA19 ILE 12 HB 0.00 0.11 0.21 -0.04 1.89 2.17 2k9qA19 ILE 12 HG12 0.00 -0.07 0.04 -0.04 1.49 1.42 2k9qA19 ILE 12 HG13 0.00 0.09 0.12 -0.04 1.21 1.38 2k9qA19 ILE 12 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.80 2k9qA19 ILE 12 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2k9qA19 ARG 13 H 0.00 0.70 -0.08 -0.55 8.46 8.52 2k9qA19 ARG 13 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 2k9qA19 ARG 13 HB2 -0.00 0.17 0.15 -0.04 1.90 2.18 2k9qA19 ARG 13 HB3 -0.00 0.00 0.07 -0.04 1.80 1.83 2k9qA19 ARG 13 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.57 2k9qA19 ARG 13 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 2k9qA19 ARG 13 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 2k9qA19 ARG 13 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 2k9qA19 LEU 14 H 0.00 0.69 -0.13 -0.55 8.37 8.38 2k9qA19 LEU 14 HA 0.00 0.07 0.55 -0.75 4.35 4.22 2k9qA19 LEU 14 HB2 0.00 0.01 0.03 -0.04 1.64 1.64 2k9qA19 LEU 14 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 2k9qA19 LEU 14 HG 0.00 0.13 0.05 -0.04 1.64 1.78 2k9qA19 LEU 14 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 2k9qA19 LEU 14 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2k9qA19 SER 15 H 0.00 0.17 -0.79 -0.55 8.46 7.29 2k9qA19 SER 15 HA 0.00 -0.01 0.36 -0.75 4.49 4.08 2k9qA19 SER 15 HB2 0.00 -0.13 0.17 -0.04 3.95 3.95 2k9qA19 SER 15 HB3 0.00 0.05 0.04 -0.04 3.93 3.99 2k9qA19 LEU 16 H 0.00 0.31 -0.08 -0.55 8.37 8.06 2k9qA19 LEU 16 HA 0.00 0.14 0.77 -0.75 4.35 4.50 2k9qA19 LEU 16 HB2 0.00 -0.04 0.02 -0.04 1.64 1.57 2k9qA19 LEU 16 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.52 2k9qA19 LEU 16 HG 0.00 0.08 -0.34 -0.04 1.64 1.35 2k9qA19 LEU 16 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2k9qA19 LEU 16 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2k9qA19 THR 17 H 0.00 0.16 0.16 -0.55 8.28 8.05 2k9qA19 THR 17 HA 0.00 0.15 0.60 -0.75 4.39 4.38 2k9qA19 THR 17 HB 0.00 -0.15 0.08 -0.04 4.32 4.22 2k9qA19 THR 17 HG23 0.00 0.07 0.03 -0.04 1.22 1.28 2k9qA19 ALA 18 H 0.00 0.23 0.19 -0.55 8.40 8.28 2k9qA19 ALA 18 HA 0.00 0.14 0.39 -0.75 4.34 4.12 2k9qA19 ALA 18 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2k9qA19 LYS 19 H -0.00 0.10 -0.12 -0.55 8.42 7.84 2k9qA19 LYS 19 HA -0.00 0.07 0.41 -0.75 4.32 4.04 2k9qA19 LYS 19 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 2k9qA19 LYS 19 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.80 2k9qA19 LYS 19 HG2 -0.00 0.04 -0.20 -0.04 1.46 1.26 2k9qA19 LYS 19 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 2k9qA19 LYS 19 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2k9qA19 LYS 19 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 2k9qA19 LYS 19 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2k9qA19 LYS 19 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 2k9qA19 SER 20 H -0.00 0.05 -0.25 -0.55 8.46 7.71 2k9qA19 SER 20 HA -0.00 0.09 0.39 -0.75 4.49 4.21 2k9qA19 SER 20 HB2 0.00 -0.02 0.11 -0.04 3.95 4.01 2k9qA19 SER 20 HB3 0.00 0.07 0.12 -0.04 3.93 4.08 2k9qA19 VAL 21 H 0.00 0.40 -0.22 -0.55 8.24 7.87 2k9qA19 VAL 21 HA 0.00 0.07 0.43 -0.75 4.13 3.88 2k9qA19 VAL 21 HB 0.00 0.03 0.10 -0.04 2.12 2.21 2k9qA19 VAL 21 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 2k9qA19 VAL 21 HG23 0.00 0.04 -0.03 -0.04 0.95 0.93 2k9qA19 ALA 22 H -0.00 0.67 -0.13 -0.55 8.40 8.39 2k9qA19 ALA 22 HA -0.00 -0.05 0.36 -0.75 4.34 3.89 2k9qA19 ALA 22 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 2k9qA19 GLU 23 H -0.01 0.54 -0.19 -0.55 8.60 8.39 2k9qA19 GLU 23 HA -0.02 0.03 0.42 -0.75 4.29 3.96 2k9qA19 GLU 23 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2k9qA19 GLU 23 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2k9qA19 GLU 23 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2k9qA19 GLU 23 HG3 -0.01 0.14 0.09 -0.04 2.34 2.53 2k9qA19 GLU 24 H -0.01 0.33 -0.27 -0.55 8.60 8.11 2k9qA19 GLU 24 HA -0.01 0.03 0.48 -0.75 4.29 4.04 2k9qA19 GLU 24 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 2k9qA19 GLU 24 HB3 0.01 0.01 0.07 -0.04 1.99 2.03 2k9qA19 GLU 24 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2k9qA19 GLU 24 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 2k9qA19 MET 25 H -0.01 0.76 0.01 -0.55 8.47 8.69 2k9qA19 MET 25 HA 0.02 0.01 0.41 -0.75 4.52 4.20 2k9qA19 MET 25 HB2 -0.00 0.00 0.13 -0.04 2.15 2.24 2k9qA19 MET 25 HB3 0.02 -0.07 -0.05 -0.04 2.03 1.88 2k9qA19 MET 25 HG2 0.01 0.06 0.05 -0.04 2.63 2.71 2k9qA19 MET 25 HG3 0.01 -0.09 -0.07 -0.04 2.56 2.37 2k9qA19 MET 25 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.04 2k9qA19 GLY 26 H -0.05 0.56 -0.19 -0.55 8.43 8.20 2k9qA19 GLY 26 HA2 -0.16 0.04 0.24 -0.51 4.01 3.62 2k9qA19 GLY 26 HA3 -0.42 0.12 0.70 -0.51 4.01 3.90 2k9qA19 ILE 27 H -0.03 0.29 0.12 -0.55 8.25 8.08 2k9qA19 ILE 27 HA 0.03 0.16 0.80 -0.75 4.18 4.42 2k9qA19 ILE 27 HB 0.02 -0.13 0.04 -0.04 1.89 1.78 2k9qA19 ILE 27 HG12 0.00 0.00 -0.08 -0.04 1.49 1.38 2k9qA19 ILE 27 HG13 0.00 0.02 -0.25 -0.04 1.21 0.94 2k9qA19 ILE 27 HG23 0.05 0.04 -0.30 -0.04 0.93 0.67 2k9qA19 ILE 27 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 2k9qA19 SER 28 H 0.01 0.12 0.11 -0.55 8.46 8.15 2k9qA19 SER 28 HA -0.01 0.17 0.46 -0.75 4.49 4.35 2k9qA19 SER 28 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.03 2k9qA19 SER 28 HB3 -0.01 -0.12 0.09 -0.04 3.93 3.85 2k9qA19 ARG 29 H -0.01 0.21 0.17 -0.55 8.46 8.28 2k9qA19 ARG 29 HA -0.00 0.15 0.38 -0.75 4.34 4.11 2k9qA19 ARG 29 HB2 -0.00 0.07 0.11 -0.04 1.90 2.04 2k9qA19 ARG 29 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.86 2k9qA19 ARG 29 HG2 -0.00 0.02 -0.19 -0.04 1.67 1.45 2k9qA19 ARG 29 HG3 -0.00 -0.05 -0.08 -0.04 1.67 1.50 2k9qA19 ARG 29 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2k9qA19 ARG 29 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.20 2k9qA19 GLN 30 H -0.00 0.10 -0.10 -0.55 8.47 7.92 2k9qA19 GLN 30 HA 0.00 0.12 0.40 -0.75 4.36 4.12 2k9qA19 GLN 30 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 2k9qA19 GLN 30 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 2k9qA19 GLN 30 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 2k9qA19 GLN 30 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 2k9qA19 GLN 30 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 2k9qA19 GLN 30 HE22 0.00 0.04 -0.06 -0.04 7.69 7.63 2k9qA19 GLN 31 H 0.00 0.00 -0.46 -0.55 8.47 7.47 2k9qA19 GLN 31 HA 0.01 0.09 0.35 -0.75 4.36 4.05 2k9qA19 GLN 31 HB2 0.01 0.11 0.08 -0.04 2.15 2.31 2k9qA19 GLN 31 HB3 0.01 0.06 -0.03 -0.04 2.02 2.03 2k9qA19 GLN 31 HG2 0.01 -0.08 0.01 -0.04 2.40 2.29 2k9qA19 GLN 31 HG3 0.01 -0.02 0.06 -0.04 2.39 2.39 2k9qA19 GLN 31 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2k9qA19 GLN 31 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 2k9qA19 LEU 32 H 0.00 0.40 -0.38 -0.55 8.37 7.84 2k9qA19 LEU 32 HA 0.01 0.04 0.34 -0.75 4.35 3.99 2k9qA19 LEU 32 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 2k9qA19 LEU 32 HB3 0.00 0.10 0.13 -0.04 1.64 1.83 2k9qA19 LEU 32 HG 0.01 -0.01 -0.11 -0.04 1.64 1.48 2k9qA19 LEU 32 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 2k9qA19 LEU 32 HD23 0.00 0.02 0.01 -0.04 0.89 0.89 2k9qA19 CYS 33 H 0.00 0.37 -0.21 -0.55 8.50 8.11 2k9qA19 CYS 33 HA 0.00 0.03 0.41 -0.75 4.58 4.27 2k9qA19 CYS 33 HB2 0.00 0.10 0.13 -0.04 2.97 3.16 2k9qA19 CYS 33 HB3 0.00 -0.00 0.02 -0.04 2.97 2.95 2k9qA19 ASN 34 H 0.01 0.42 -0.34 -0.55 8.53 8.06 2k9qA19 ASN 34 HA 0.01 0.05 0.31 -0.75 4.76 4.37 2k9qA19 ASN 34 HB2 0.01 0.01 0.05 -0.04 2.88 2.91 2k9qA19 ASN 34 HB3 0.01 0.09 0.10 -0.04 2.79 2.95 2k9qA19 ASN 34 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 2k9qA19 ASN 34 HD22 0.01 0.00 -0.05 -0.04 7.74 7.66 2k9qA19 ILE 35 H 0.01 0.50 -0.28 -0.55 8.25 7.93 2k9qA19 ILE 35 HA 0.01 -0.01 0.36 -0.75 4.18 3.80 2k9qA19 ILE 35 HB 0.01 0.17 0.14 -0.04 1.89 2.16 2k9qA19 ILE 35 HG12 0.02 -0.05 0.00 -0.04 1.49 1.41 2k9qA19 ILE 35 HG13 0.01 0.20 0.04 -0.04 1.21 1.42 2k9qA19 ILE 35 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2k9qA19 ILE 35 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.78 2k9qA19 GLU 36 H 0.01 0.33 -0.28 -0.55 8.60 8.11 2k9qA19 GLU 36 HA 0.01 -0.01 0.43 -0.75 4.29 3.97 2k9qA19 GLU 36 HB2 0.00 0.04 -0.02 -0.04 2.09 2.07 2k9qA19 GLU 36 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 2k9qA19 GLU 36 HG2 0.01 0.15 0.20 -0.04 2.34 2.65 2k9qA19 GLU 36 HG3 0.00 -0.08 0.02 -0.04 2.34 2.24 2k9qA19 GLN 37 H 0.01 0.36 -0.40 -0.55 8.47 7.89 2k9qA19 GLN 37 HA 0.00 0.07 0.71 -0.75 4.36 4.39 2k9qA19 GLN 37 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 2k9qA19 GLN 37 HB3 0.00 -0.04 0.16 -0.04 2.02 2.09 2k9qA19 GLN 37 HG2 0.00 0.04 -0.09 -0.04 2.40 2.31 2k9qA19 GLN 37 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 2k9qA19 GLN 37 HE21 0.00 -0.06 -0.27 -0.04 6.97 6.60 2k9qA19 GLN 37 HE22 0.00 -0.06 -0.16 -0.04 7.69 7.43 2k9qA19 SER 38 H 0.01 0.25 -0.63 -0.55 8.46 7.54 2k9qA19 SER 38 HA 0.01 0.05 0.59 -0.75 4.49 4.38 2k9qA19 SER 38 HB2 0.01 -0.09 0.09 -0.04 3.95 3.92 2k9qA19 SER 38 HB3 0.01 -0.00 0.09 -0.04 3.93 3.99 2k9qA19 GLU 39 H 0.01 0.20 0.08 -0.55 8.60 8.34 2k9qA19 GLU 39 HA 0.01 0.09 0.40 -0.75 4.29 4.03 2k9qA19 GLU 39 HB2 0.01 -0.16 0.21 -0.04 2.09 2.11 2k9qA19 GLU 39 HB3 0.01 0.21 -0.13 -0.04 1.99 2.03 2k9qA19 GLU 39 HG2 0.01 -0.05 -0.11 -0.04 2.34 2.15 2k9qA19 GLU 39 HG3 0.01 0.09 0.02 -0.04 2.34 2.41 2k9qA19 THR 40 H 0.01 0.09 0.13 -0.55 8.28 7.96 2k9qA19 THR 40 HA 0.01 0.04 0.51 -0.75 4.39 4.19 2k9qA19 THR 40 HB 0.01 0.02 0.15 -0.04 4.32 4.45 2k9qA19 THR 40 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 2k9qA19 ALA 41 H 0.01 0.06 0.19 -0.55 8.40 8.11 2k9qA19 ALA 41 HA 0.01 0.18 0.67 -0.75 4.34 4.45 2k9qA19 ALA 41 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2k9qA19 PRO 42 HA 0.02 0.13 0.46 -0.51 4.44 4.55 2k9qA19 PRO 42 HB2 0.03 -0.17 0.08 -0.04 2.28 2.18 2k9qA19 PRO 42 HB3 0.02 0.14 0.13 -0.04 2.02 2.27 2k9qA19 PRO 42 HG2 0.03 -0.11 0.12 -0.04 2.03 2.03 2k9qA19 PRO 42 HG3 0.03 0.14 0.10 -0.04 2.03 2.25 2k9qA19 PRO 42 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 2k9qA19 PRO 42 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 2k9qA19 VAL 43 H 0.03 0.23 0.19 -0.55 8.24 8.13 2k9qA19 VAL 43 HA 0.03 0.11 0.42 -0.75 4.13 3.93 2k9qA19 VAL 43 HB 0.01 0.07 0.15 -0.04 2.12 2.31 2k9qA19 VAL 43 HG13 0.04 0.01 -0.01 -0.04 0.97 0.97 2k9qA19 VAL 43 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2k9qA19 VAL 44 H 0.05 0.04 -0.47 -0.55 8.24 7.31 2k9qA19 VAL 44 HA 0.12 0.08 0.38 -0.75 4.13 3.96 2k9qA19 VAL 44 HB 0.05 -0.00 0.03 -0.04 2.12 2.16 2k9qA19 VAL 44 HG13 0.06 0.02 -0.07 -0.04 0.97 0.93 2k9qA19 VAL 44 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2k9qA19 VAL 45 H 0.05 0.28 -0.24 -0.55 8.24 7.78 2k9qA19 VAL 45 HA 0.04 0.05 0.37 -0.75 4.13 3.84 2k9qA19 VAL 45 HB 0.03 0.11 0.07 -0.04 2.12 2.29 2k9qA19 VAL 45 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 2k9qA19 VAL 45 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 2k9qA19 LYS 46 H 0.06 0.19 -0.30 -0.55 8.42 7.82 2k9qA19 LYS 46 HA 0.05 0.05 0.38 -0.75 4.32 4.05 2k9qA19 LYS 46 HB2 0.03 0.13 0.15 -0.04 1.87 2.14 2k9qA19 LYS 46 HB3 0.02 0.00 0.03 -0.04 1.79 1.80 2k9qA19 LYS 46 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2k9qA19 LYS 46 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 2k9qA19 LYS 46 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2k9qA19 LYS 46 HD3 -0.00 0.01 0.01 -0.04 1.68 1.67 2k9qA19 LYS 46 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 2k9qA19 LYS 46 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2k9qA19 TYR 47 H 0.17 0.44 -0.20 -0.55 8.29 8.15 2k9qA19 TYR 47 HA 0.06 0.02 0.43 -0.75 4.56 4.32 2k9qA19 TYR 47 HB2 0.02 0.06 0.16 -0.04 3.06 3.26 2k9qA19 TYR 47 HB3 0.04 0.04 0.15 -0.04 2.98 3.17 2k9qA19 TYR 47 HD2 0.05 -0.06 -0.00 -0.04 7.15 7.09 2k9qA19 TYR 47 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 2k9qA19 ILE 48 H 0.18 0.60 -0.02 -0.55 8.25 8.46 2k9qA19 ILE 48 HA 0.10 -0.04 0.34 -0.75 4.18 3.83 2k9qA19 ILE 48 HB 0.05 0.17 0.15 -0.04 1.89 2.21 2k9qA19 ILE 48 HG12 0.08 -0.04 0.04 -0.04 1.49 1.53 2k9qA19 ILE 48 HG13 0.08 0.12 0.10 -0.04 1.21 1.46 2k9qA19 ILE 48 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2k9qA19 ILE 48 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 2k9qA19 ALA 49 H 0.11 0.40 -0.62 -0.55 8.40 7.74 2k9qA19 ALA 49 HA 0.03 -0.02 0.45 -0.75 4.34 4.04 2k9qA19 ALA 49 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 2k9qA19 PHE 50 H 0.27 0.51 0.02 -0.55 8.34 8.58 2k9qA19 PHE 50 HA 0.02 0.02 0.45 -0.75 4.62 4.36 2k9qA19 PHE 50 HB2 -0.02 0.02 0.19 -0.04 3.15 3.30 2k9qA19 PHE 50 HB3 0.12 0.01 0.16 -0.04 3.06 3.31 2k9qA19 PHE 50 HD2 0.03 -0.00 -0.08 -0.04 7.28 7.19 2k9qA19 PHE 50 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 2k9qA19 PHE 50 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 2k9qA19 LEU 51 H 0.31 0.52 -0.10 -0.55 8.37 8.55 2k9qA19 LEU 51 HA 0.13 0.05 0.41 -0.75 4.35 4.19 2k9qA19 LEU 51 HB2 0.11 0.09 0.12 -0.04 1.64 1.92 2k9qA19 LEU 51 HB3 0.08 -0.06 -0.00 -0.04 1.64 1.61 2k9qA19 LEU 51 HG 0.37 0.04 -0.02 -0.04 1.64 1.99 2k9qA19 LEU 51 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.74 2k9qA19 LEU 51 HD23 0.18 -0.00 -0.02 -0.04 0.89 1.01 2k9qA19 ARG 52 H 0.05 0.59 -0.14 -0.55 8.46 8.41 2k9qA19 ARG 52 HA -0.01 -0.02 0.53 -0.75 4.34 4.09 2k9qA19 ARG 52 HB2 -0.01 -0.01 0.16 -0.04 1.90 2.00 2k9qA19 ARG 52 HB3 -0.01 0.12 0.19 -0.04 1.80 2.06 2k9qA19 ARG 52 HG2 -0.03 0.03 -0.12 -0.04 1.67 1.52 2k9qA19 ARG 52 HG3 -0.02 -0.05 0.12 -0.04 1.67 1.68 2k9qA19 ARG 52 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.13 2k9qA19 ARG 52 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.10 2k9qA19 SER 53 H -0.06 0.60 -0.19 -0.55 8.46 8.27 2k9qA19 SER 53 HA -0.08 -0.01 0.42 -0.75 4.49 4.07 2k9qA19 SER 53 HB2 -0.31 0.18 0.20 -0.04 3.95 3.98 2k9qA19 SER 53 HB3 -0.20 -0.07 0.10 -0.04 3.93 3.72 2k9qA19 LYS 54 H -0.11 0.28 -0.76 -0.55 8.42 7.28 2k9qA19 LYS 54 HA -0.10 0.09 0.63 -0.75 4.32 4.19 2k9qA19 LYS 54 HB2 -0.04 0.13 0.13 -0.04 1.87 2.05 2k9qA19 LYS 54 HB3 -0.04 -0.07 0.14 -0.04 1.79 1.78 2k9qA19 LYS 54 HG2 -0.34 0.17 0.00 -0.04 1.46 1.24 2k9qA19 LYS 54 HG3 -0.08 -0.09 0.01 -0.04 1.46 1.27 2k9qA19 LYS 54 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.57 2k9qA19 LYS 54 HD3 -0.17 0.05 -0.04 -0.04 1.68 1.48 2k9qA19 LYS 54 HE2 -0.75 0.02 -0.04 -0.04 2.99 2.18 2k9qA19 LYS 54 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 2k9qA19 GLY 55 H -0.05 0.63 -0.38 -0.55 8.43 8.09 2k9qA19 GLY 55 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2k9qA19 GLY 55 HA3 -0.02 0.06 0.55 -0.51 4.01 4.08 2k9qA19 VAL 56 H -0.01 0.28 0.01 -0.55 8.24 7.98 2k9qA19 VAL 56 HA 0.01 0.06 0.41 -0.75 4.13 3.86 2k9qA19 VAL 56 HB 0.02 -0.04 -0.19 -0.04 2.12 1.87 2k9qA19 VAL 56 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.69 2k9qA19 VAL 56 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 2k9qA19 ASP 57 H 0.02 0.19 0.12 -0.55 8.40 8.18 2k9qA19 ASP 57 HA 0.01 0.09 0.42 -0.75 4.63 4.40 2k9qA19 ASP 57 HB2 0.02 0.04 0.20 -0.04 2.71 2.92 2k9qA19 ASP 57 HB3 0.02 -0.11 0.20 -0.04 2.70 2.77 2k9qA19 LEU 58 H 0.02 1.02 0.24 -0.55 8.37 9.10 2k9qA19 LEU 58 HA 0.10 0.06 0.36 -0.75 4.35 4.12 2k9qA19 LEU 58 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 2k9qA19 LEU 58 HB3 -0.02 -0.00 0.12 -0.04 1.64 1.70 2k9qA19 LEU 58 HG -0.13 -0.04 -0.18 -0.04 1.64 1.24 2k9qA19 LEU 58 HD13 0.15 -0.01 0.02 -0.04 0.93 1.05 2k9qA19 LEU 58 HD23 -0.15 0.02 -0.02 -0.04 0.89 0.70 2k9qA19 ASN 59 H 0.01 0.18 -0.05 -0.55 8.53 8.12 2k9qA19 ASN 59 HA 0.03 0.08 0.39 -0.75 4.76 4.50 2k9qA19 ASN 59 HB2 0.01 0.06 0.01 -0.04 2.88 2.92 2k9qA19 ASN 59 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 2k9qA19 ASN 59 HD21 0.01 0.05 -0.02 -0.04 7.03 7.02 2k9qA19 ASN 59 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2k9qA19 ALA 60 H 0.04 0.07 -0.33 -0.55 8.40 7.63 2k9qA19 ALA 60 HA 0.04 0.08 0.38 -0.75 4.34 4.08 2k9qA19 ALA 60 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2k9qA19 LEU 61 H 0.08 0.34 -0.29 -0.55 8.37 7.96 2k9qA19 LEU 61 HA 0.02 0.04 0.40 -0.75 4.35 4.05 2k9qA19 LEU 61 HB2 0.08 0.09 0.14 -0.04 1.64 1.90 2k9qA19 LEU 61 HB3 0.22 0.03 0.15 -0.04 1.64 1.99 2k9qA19 LEU 61 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 2k9qA19 LEU 61 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2k9qA19 LEU 61 HD23 -0.17 -0.00 -0.16 -0.04 0.89 0.52 2k9qA19 PHE 62 H 0.35 0.56 -0.03 -0.55 8.34 8.67 2k9qA19 PHE 62 HA -0.02 0.02 0.47 -0.75 4.62 4.33 2k9qA19 PHE 62 HB2 -0.01 0.09 0.15 -0.04 3.15 3.33 2k9qA19 PHE 62 HB3 -0.02 0.00 -0.04 -0.04 3.06 2.97 2k9qA19 PHE 62 HD2 -0.02 0.05 0.02 -0.04 7.28 7.28 2k9qA19 PHE 62 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 2k9qA19 PHE 62 HZ -0.02 -0.03 -0.03 -0.04 7.32 7.20 2k9qA19 ASP 63 H 0.14 0.61 -0.10 -0.55 8.40 8.51 2k9qA19 ASP 63 HA 0.07 -0.02 0.34 -0.75 4.63 4.26 2k9qA19 ASP 63 HB2 0.05 0.01 0.12 -0.04 2.71 2.85 2k9qA19 ASP 63 HB3 0.04 0.03 0.14 -0.04 2.70 2.87 2k9qA19 ARG 64 H 0.03 0.36 -0.47 -0.55 8.46 7.82 2k9qA19 ARG 64 HA 0.00 0.01 0.39 -0.75 4.34 4.00 2k9qA19 ARG 64 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 2k9qA19 ARG 64 HB3 -0.02 0.09 0.12 -0.04 1.80 1.94 2k9qA19 ARG 64 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 2k9qA19 ARG 64 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.56 2k9qA19 ARG 64 HD2 -0.03 -0.01 -0.15 -0.04 3.22 2.99 2k9qA19 ARG 64 HD3 -0.02 0.04 -0.36 -0.04 3.22 2.84 2k9qA19 ILE 65 H -0.06 0.31 -0.08 -0.55 8.25 7.86 2k9qA19 ILE 65 HA -0.07 -0.01 0.42 -0.75 4.18 3.77 2k9qA19 ILE 65 HB -0.27 -0.00 0.20 -0.04 1.89 1.77 2k9qA19 ILE 65 HG12 -0.15 -0.04 0.04 -0.04 1.49 1.30 2k9qA19 ILE 65 HG13 -0.15 0.14 0.11 -0.04 1.21 1.26 2k9qA19 ILE 65 HG23 -0.24 -0.03 -0.06 -0.04 0.93 0.56 2k9qA19 ILE 65 HD13 -0.43 -0.04 -0.04 -0.04 0.88 0.33 2k9qA19 ILE 66 H -0.01 0.83 -0.08 -0.55 8.25 8.44 2k9qA19 ILE 66 HA 0.00 -0.09 0.35 -0.75 4.18 3.69 2k9qA19 ILE 66 HB 0.05 0.14 0.15 -0.04 1.89 2.19 2k9qA19 ILE 66 HG12 0.08 -0.06 -0.01 -0.04 1.49 1.47 2k9qA19 ILE 66 HG13 0.10 0.09 0.01 -0.04 1.21 1.36 2k9qA19 ILE 66 HG23 0.05 -0.04 -0.07 -0.04 0.93 0.83 2k9qA19 ILE 66 HD13 0.11 -0.04 -0.12 -0.04 0.88 0.80 2k9qA19 VAL 67 H 0.09 0.15 0.45 -0.55 8.24 8.39 2k9qA19 VAL 67 HA 0.04 0.11 0.92 -0.75 4.13 4.45 2k9qA19 VAL 67 HB 0.04 0.14 0.05 -0.04 2.12 2.31 2k9qA19 VAL 67 HG13 0.14 -0.03 0.23 -0.04 0.97 1.27 2k9qA19 VAL 67 HG23 0.04 0.03 -0.02 -0.04 0.95 0.96 2k9qA19 ASN 68 H 0.04 0.14 0.13 -0.55 8.53 8.29 2k9qA19 ASN 68 HA 0.05 0.10 0.48 -0.75 4.76 4.64 2k9qA19 ASN 68 HB2 0.03 0.04 0.15 -0.04 2.88 3.06 2k9qA19 ASN 68 HB3 0.02 -0.07 0.17 -0.04 2.79 2.87 2k9qA19 ASN 68 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 2k9qA19 ASN 68 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 2k9qA19 LYS 69 H 0.02 0.13 0.15 -0.55 8.42 8.17 2k9qA19 LYS 69 HA 0.01 0.01 0.32 -0.75 4.32 3.91 2k9qA19 LYS 69 HB2 0.01 0.18 -0.25 -0.04 1.87 1.77 2k9qA19 LYS 69 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 2k9qA19 LYS 69 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 2k9qA19 LYS 69 HG3 0.01 -0.11 -0.13 -0.04 1.46 1.19 2k9qA19 LYS 69 HD2 0.01 0.02 -0.10 -0.04 1.69 1.59 2k9qA19 LYS 69 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2k9qA19 LYS 69 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2k9qA19 LYS 69 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2k9qA19 LEU 70 H 0.01 -0.09 -0.75 -0.55 8.37 6.99 2k9qA19 LEU 70 HA -0.10 -0.04 0.35 -0.75 4.35 3.81 2k9qA19 LEU 70 HB2 -0.01 0.00 -0.19 -0.04 1.64 1.40 2k9qA19 LEU 70 HB3 -0.04 0.07 0.14 -0.04 1.64 1.77 2k9qA19 LEU 70 HG -0.10 0.02 0.06 -0.04 1.64 1.58 2k9qA19 LEU 70 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2k9qA19 LEU 70 HD23 -0.16 0.03 -0.04 -0.04 0.89 0.68 2k9qA19 GLU 71 H -0.01 0.11 0.04 -0.55 8.60 8.20 2k9qA19 GLU 71 HA -0.01 0.23 0.77 -0.75 4.29 4.52 2k9qA19 GLU 71 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 2k9qA19 GLU 71 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2k9qA19 GLU 71 HG2 0.01 0.12 -0.27 -0.04 2.34 2.15 2k9qA19 GLU 71 HG3 0.01 -0.05 -0.05 -0.04 2.34 2.20 2k9qA19 HIS 72 H 0.03 0.02 0.15 -0.55 8.41 8.07 2k9qA19 HIS 72 HA 0.01 0.09 0.47 -0.75 4.63 4.45 2k9qA19 HIS 72 HB2 0.01 -0.02 0.07 -0.04 3.26 3.28 2k9qA19 HIS 72 HB3 0.01 0.05 0.17 -0.04 3.20 3.38 2k9qA19 HIS 72 HD2 0.03 0.09 0.20 -0.04 6.97 7.25 2k9qA19 HIS 72 HE1 0.11 0.02 -0.00 -0.04 7.75 7.84 2k9qA19 HIS 73 H -1.00 -0.03 -0.20 -0.55 8.41 6.64 2k9qA19 HIS 73 HA -0.02 0.00 0.51 -0.75 4.63 4.37 2k9qA19 HIS 73 HB2 -0.25 -0.00 0.07 -0.04 3.26 3.04 2k9qA19 HIS 73 HB3 -0.36 -0.01 0.09 -0.04 3.20 2.88 2k9qA19 HIS 73 HD2 0.03 -0.03 0.01 -0.04 6.97 6.94 2k9qA19 HIS 73 HE1 0.15 -0.07 -0.03 -0.04 7.75 7.76 2k9qA19 HIS 74 H -0.27 0.12 0.07 -0.55 8.41 7.78 2k9qA19 HIS 74 HA -0.32 -0.02 0.43 -0.75 4.63 3.97 2k9qA19 HIS 74 HB2 -0.09 0.28 -0.05 -0.04 3.26 3.37 2k9qA19 HIS 74 HB3 -0.12 0.01 -0.12 -0.04 3.20 2.93 2k9qA19 HIS 74 HD2 -0.04 0.05 0.04 -0.04 6.97 6.97 2k9qA19 HIS 74 HE1 -0.12 -0.06 -0.11 -0.04 7.75 7.42 2k9qA19 HIS 75 H -0.83 0.10 0.11 -0.55 8.41 7.25 2k9qA19 HIS 75 HA -0.28 0.18 0.75 -0.75 4.63 4.52 2k9qA19 HIS 75 HB2 -0.45 -0.06 -0.01 -0.04 3.26 2.70 2k9qA19 HIS 75 HB3 -0.22 -0.03 -0.01 -0.04 3.20 2.90 2k9qA19 HIS 75 HD2 -0.17 0.06 -0.11 -0.04 6.97 6.71 2k9qA19 HIS 75 HE1 -0.04 -0.04 0.02 -0.04 7.75 7.65 2k9qA19 HIS 76 H -1.04 0.04 0.17 -0.55 8.41 7.04 2k9qA19 HIS 76 HA -0.13 0.12 0.56 -0.75 4.63 4.42 2k9qA19 HIS 76 HB2 0.04 -0.01 0.04 -0.04 3.26 3.29 2k9qA19 HIS 76 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 2k9qA19 HIS 76 HD2 0.01 0.00 -0.12 -0.04 6.97 6.81 2k9qA19 HIS 76 HE1 0.26 0.12 0.04 -0.04 7.75 8.12 2k9qA19 HIS 77 H 0.03 0.10 0.08 -0.55 8.41 8.08 2k9qA19 HIS 77 HA -0.01 0.11 0.14 -0.75 4.63 4.12 2k9qA19 HIS 77 HB2 0.03 -0.02 0.06 -0.04 3.26 3.30 2k9qA19 HIS 77 HB3 0.02 0.04 0.07 -0.04 3.20 3.29 2k9qA19 HIS 77 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 2k9qA19 HIS 77 HE1 0.01 -0.00 0.03 -0.04 7.75 7.75