============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 19 0.840 5.012 -4.403 7.235 -99.200 -91.000 TYR 42 0.840 -1.249 -0.770 12.002 -99.200 -91.000 PHE 53 1.000 5.170 5.268 9.481 -99.200 -91.000 TRP 80 1.040 5.078 -10.853 -8.057 -99.200 -91.000 TRP6 80 1.020 3.718 -12.593 -7.237 -99.200 -91.000 PHE 81 1.000 6.557 -2.355 -7.953 -99.200 -91.000 HIS 82 0.900 8.160 -3.486 -15.410 -99.200 -91.000 TYR 97 0.840 -3.881 -9.510 -3.571 -99.200 -91.000 HIS 103 0.900 2.015 -16.908 9.739 -99.200 -91.000 HIS 104 0.900 3.225 -13.048 15.581 -99.200 -91.000 HIS 105 0.900 -3.261 -10.095 10.766 -99.200 -91.000 HIS 106 0.900 -3.012 -4.777 18.880 -99.200 -91.000 HIS 107 0.900 -7.992 -6.872 14.671 -99.200 -91.000 HIS 108 0.900 -4.348 -15.298 18.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqoA14 MET 1 HA -0.03 -0.14 0.23 -0.75 4.52 3.82 2jqoA14 MET 1 HB2 -0.02 -0.02 0.08 -0.04 2.15 2.14 2jqoA14 MET 1 HB3 -0.01 0.06 0.13 -0.04 2.03 2.17 2jqoA14 MET 1 HG2 -0.03 0.01 -0.18 -0.04 2.63 2.39 2jqoA14 MET 1 HG3 -0.05 -0.09 -0.02 -0.04 2.56 2.37 2jqoA14 MET 1 HE3 0.00 0.02 0.00 -0.04 2.10 2.09 2jqoA14 ASN 2 H -0.03 0.05 0.13 -0.55 8.53 8.13 2jqoA14 ASN 2 HA -0.01 0.25 0.78 -0.75 4.76 5.02 2jqoA14 ASN 2 HB2 -0.01 0.05 0.05 -0.04 2.88 2.92 2jqoA14 ASN 2 HB3 -0.02 -0.08 0.15 -0.04 2.79 2.80 2jqoA14 ASN 2 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2jqoA14 ASN 2 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 2jqoA14 LYS 3 H -0.03 0.05 0.14 -0.55 8.42 8.03 2jqoA14 LYS 3 HA -0.03 0.16 0.43 -0.75 4.32 4.12 2jqoA14 LYS 3 HB2 -0.04 0.02 0.05 -0.04 1.87 1.86 2jqoA14 LYS 3 HB3 -0.03 0.04 0.11 -0.04 1.79 1.87 2jqoA14 LYS 3 HG2 -0.04 -0.07 0.14 -0.04 1.46 1.44 2jqoA14 LYS 3 HG3 -0.06 -0.21 -0.03 -0.04 1.46 1.12 2jqoA14 LYS 3 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 2jqoA14 LYS 3 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.61 2jqoA14 LYS 3 HE2 -0.04 0.11 -0.02 -0.04 2.99 2.99 2jqoA14 LYS 3 HE3 -0.04 -0.08 0.03 -0.04 2.99 2.86 2jqoA14 ASN 4 H -0.05 -0.02 -0.29 -0.55 8.53 7.63 2jqoA14 ASN 4 HA -0.07 -0.00 0.13 -0.75 4.76 4.06 2jqoA14 ASN 4 HB2 -0.04 0.25 -0.13 -0.04 2.88 2.92 2jqoA14 ASN 4 HB3 -0.04 -0.06 0.11 -0.04 2.79 2.75 2jqoA14 ASN 4 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.84 2jqoA14 ASN 4 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.65 2jqoA14 GLU 5 H -0.09 -0.04 -0.57 -0.55 8.60 7.35 2jqoA14 GLU 5 HA -0.18 0.16 0.67 -0.75 4.29 4.19 2jqoA14 GLU 5 HB2 -0.07 0.13 -0.09 -0.04 2.09 2.02 2jqoA14 GLU 5 HB3 -0.08 0.03 -0.08 -0.04 1.99 1.82 2jqoA14 GLU 5 HG2 -0.06 0.05 -0.04 -0.04 2.34 2.26 2jqoA14 GLU 5 HG3 -0.09 -0.21 -0.15 -0.04 2.34 1.85 2jqoA14 GLN 6 H -0.26 0.15 0.10 -0.55 8.47 7.91 2jqoA14 GLN 6 HA -0.29 0.07 0.19 -0.75 4.36 3.58 2jqoA14 GLN 6 HB2 -0.16 -0.05 0.09 -0.04 2.15 1.99 2jqoA14 GLN 6 HB3 -0.21 0.03 0.02 -0.04 2.02 1.82 2jqoA14 GLN 6 HG2 -0.88 0.05 0.02 -0.04 2.40 1.55 2jqoA14 GLN 6 HG3 -0.63 -0.01 0.10 -0.04 2.39 1.81 2jqoA14 GLN 6 HE21 -0.16 -0.03 0.06 -0.04 6.97 6.80 2jqoA14 GLN 6 HE22 0.09 0.02 0.01 -0.04 7.69 7.76 2jqoA14 ASN 7 H -0.10 0.02 -0.18 -0.55 8.53 7.72 2jqoA14 ASN 7 HA -0.06 -0.01 0.31 -0.75 4.76 4.25 2jqoA14 ASN 7 HB2 -0.04 -0.02 0.06 -0.04 2.88 2.84 2jqoA14 ASN 7 HB3 -0.05 0.01 0.05 -0.04 2.79 2.76 2jqoA14 ASN 7 HD21 -0.02 -0.03 -0.00 -0.04 7.03 6.94 2jqoA14 ASN 7 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.66 2jqoA14 GLY 8 H -0.06 0.10 0.25 -0.55 8.43 8.18 2jqoA14 GLY 8 HA2 -0.05 0.03 0.36 -0.51 4.01 3.84 2jqoA14 GLY 8 HA3 -0.04 -0.01 0.30 -0.51 4.01 3.75 2jqoA14 ASP 9 H -0.08 0.20 -0.15 -0.55 8.40 7.82 2jqoA14 ASP 9 HA -0.06 0.16 0.83 -0.75 4.63 4.81 2jqoA14 ASP 9 HB2 -0.11 0.42 -0.10 -0.04 2.71 2.88 2jqoA14 ASP 9 HB3 -0.10 -0.03 -0.05 -0.04 2.70 2.48 2jqoA14 GLU 10 H -0.06 0.07 0.06 -0.55 8.60 8.12 2jqoA14 GLU 10 HA -0.05 0.12 0.37 -0.75 4.29 3.97 2jqoA14 GLU 10 HB2 -0.05 -0.10 0.17 -0.04 2.09 2.08 2jqoA14 GLU 10 HB3 -0.04 0.03 0.03 -0.04 1.99 1.96 2jqoA14 GLU 10 HG2 -0.04 -0.07 0.10 -0.04 2.34 2.29 2jqoA14 GLU 10 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 2jqoA14 THR 11 H -0.08 0.07 0.01 -0.55 8.28 7.74 2jqoA14 THR 11 HA -0.14 0.19 0.79 -0.75 4.39 4.47 2jqoA14 THR 11 HB -0.09 -0.04 -0.04 -0.04 4.32 4.11 2jqoA14 THR 11 HG23 -0.29 0.05 -0.13 -0.04 1.22 0.81 2jqoA14 LYS 12 H -0.21 0.16 0.09 -0.55 8.42 7.90 2jqoA14 LYS 12 HA -0.10 0.06 0.55 -0.75 4.32 4.07 2jqoA14 LYS 12 HB2 -0.08 0.03 0.09 -0.04 1.87 1.87 2jqoA14 LYS 12 HB3 -0.17 -0.01 0.15 -0.04 1.79 1.72 2jqoA14 LYS 12 HG2 0.01 0.00 -0.38 -0.04 1.46 1.05 2jqoA14 LYS 12 HG3 -0.02 0.00 -0.05 -0.04 1.46 1.36 2jqoA14 LYS 12 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2jqoA14 LYS 12 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2jqoA14 LYS 12 HE2 0.04 -0.02 -0.10 -0.04 2.99 2.87 2jqoA14 LYS 12 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2jqoA14 MET 13 H -0.07 0.16 0.15 -0.55 8.47 8.16 2jqoA14 MET 13 HA 0.08 0.23 0.82 -0.75 4.52 4.89 2jqoA14 MET 13 HB2 -0.12 -0.05 0.08 -0.04 2.15 2.03 2jqoA14 MET 13 HB3 0.23 -0.05 -0.13 -0.04 2.03 2.04 2jqoA14 MET 13 HG2 -0.00 -0.02 -0.34 -0.04 2.63 2.23 2jqoA14 MET 13 HG3 -0.11 0.22 -0.06 -0.04 2.56 2.57 2jqoA14 MET 13 HE3 0.19 -0.04 -0.09 -0.04 2.10 2.12 2jqoA14 GLN 14 H 0.04 0.57 0.31 -0.55 8.47 8.84 2jqoA14 GLN 14 HA 0.17 0.10 0.69 -0.75 4.36 4.57 2jqoA14 GLN 14 HB2 -0.38 0.07 0.08 -0.04 2.15 1.88 2jqoA14 GLN 14 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 2jqoA14 GLN 14 HG2 -0.04 0.01 0.01 -0.04 2.40 2.34 2jqoA14 GLN 14 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.37 2jqoA14 GLN 14 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2jqoA14 GLN 14 HE22 0.10 0.01 -0.00 -0.04 7.69 7.76 2jqoA14 SER 15 H 0.20 0.14 0.16 -0.55 8.46 8.42 2jqoA14 SER 15 HA 0.07 0.37 0.87 -0.75 4.49 5.05 2jqoA14 SER 15 HB2 0.07 -0.03 0.11 -0.04 3.95 4.07 2jqoA14 SER 15 HB3 -0.11 -0.01 -0.08 -0.04 3.93 3.69 2jqoA14 LEU 16 H -0.02 0.89 0.28 -0.55 8.37 8.97 2jqoA14 LEU 16 HA -0.03 0.17 0.92 -0.75 4.35 4.66 2jqoA14 LEU 16 HB2 -0.94 0.01 -0.15 -0.04 1.64 0.52 2jqoA14 LEU 16 HB3 -0.40 -0.09 0.07 -0.04 1.64 1.19 2jqoA14 LEU 16 HG -0.29 0.06 -0.07 -0.04 1.64 1.29 2jqoA14 LEU 16 HD13 -0.87 -0.01 -0.19 -0.04 0.93 -0.17 2jqoA14 LEU 16 HD23 -0.19 0.01 -0.39 -0.04 0.89 0.28 2jqoA14 VAL 17 H -0.07 0.23 0.07 -0.55 8.24 7.92 2jqoA14 VAL 17 HA -0.17 0.22 1.08 -0.75 4.13 4.51 2jqoA14 VAL 17 HB -0.07 -0.00 0.17 -0.04 2.12 2.18 2jqoA14 VAL 17 HG13 -0.18 -0.01 -0.09 -0.04 0.97 0.65 2jqoA14 VAL 17 HG23 -0.09 0.00 -0.06 -0.04 0.95 0.76 2jqoA14 GLY 18 H -0.20 0.77 0.43 -0.55 8.43 8.89 2jqoA14 GLY 18 HA2 -0.06 0.14 0.84 -0.51 4.01 4.43 2jqoA14 GLY 18 HA3 -0.09 0.02 0.09 -0.51 4.01 3.51 2jqoA14 TYR 19 H 0.16 0.56 0.33 -0.55 8.29 8.78 2jqoA14 TYR 19 HA -0.05 0.13 1.12 -0.75 4.56 5.00 2jqoA14 TYR 19 HB2 -0.09 -0.02 0.24 -0.04 3.06 3.16 2jqoA14 TYR 19 HB3 -0.01 0.11 0.05 -0.04 2.98 3.08 2jqoA14 TYR 19 HD2 -0.06 0.23 0.06 -0.04 7.15 7.34 2jqoA14 TYR 19 HE2 -0.04 -0.01 0.06 -0.04 6.85 6.81 2jqoA14 VAL 20 H 0.01 0.46 0.18 -0.55 8.24 8.34 2jqoA14 VAL 20 HA 0.01 0.12 0.51 -0.75 4.13 4.02 2jqoA14 VAL 20 HB 0.00 -0.05 0.20 -0.04 2.12 2.23 2jqoA14 VAL 20 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 2jqoA14 VAL 20 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 2jqoA14 VAL 21 H 0.04 0.50 0.40 -0.55 8.24 8.63 2jqoA14 VAL 21 HA 0.22 0.05 0.88 -0.75 4.13 4.53 2jqoA14 VAL 21 HB 0.04 -0.08 -0.02 -0.04 2.12 2.02 2jqoA14 VAL 21 HG13 -0.02 0.06 0.03 -0.04 0.97 0.99 2jqoA14 VAL 21 HG23 0.05 0.00 -0.11 -0.04 0.95 0.86 2jqoA14 LEU 22 H 0.03 0.38 0.25 -0.55 8.37 8.48 2jqoA14 LEU 22 HA 0.04 0.24 0.91 -0.75 4.35 4.79 2jqoA14 LEU 22 HB2 0.04 0.10 -0.18 -0.04 1.64 1.56 2jqoA14 LEU 22 HB3 0.02 -0.07 0.09 -0.04 1.64 1.65 2jqoA14 LEU 22 HG 0.02 -0.06 -0.21 -0.04 1.64 1.35 2jqoA14 LEU 22 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 2jqoA14 LEU 22 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2jqoA14 LYS 23 H 0.02 0.32 0.06 -0.55 8.42 8.27 2jqoA14 LYS 23 HA -0.00 0.17 0.92 -0.75 4.32 4.65 2jqoA14 LYS 23 HB2 -0.01 -0.07 -0.30 -0.04 1.87 1.45 2jqoA14 LYS 23 HB3 0.00 0.06 -0.15 -0.04 1.79 1.65 2jqoA14 LYS 23 HG2 -0.01 0.02 -0.58 -0.04 1.46 0.85 2jqoA14 LYS 23 HG3 -0.02 0.01 -0.27 -0.04 1.46 1.14 2jqoA14 LYS 23 HD2 -0.03 -0.15 -0.24 -0.04 1.69 1.24 2jqoA14 LYS 23 HD3 -0.01 0.20 -0.24 -0.04 1.68 1.59 2jqoA14 LYS 23 HE2 -0.05 -0.11 -0.20 -0.04 2.99 2.59 2jqoA14 LYS 23 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2jqoA14 ASP 24 H -0.00 0.31 0.16 -0.55 8.40 8.31 2jqoA14 ASP 24 HA 0.00 0.20 0.79 -0.75 4.63 4.87 2jqoA14 ASP 24 HB2 0.00 0.04 0.06 -0.04 2.71 2.76 2jqoA14 ASP 24 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 2jqoA14 ASN 25 H -0.01 -0.18 0.10 -0.55 8.53 7.90 2jqoA14 ASN 25 HA -0.01 0.27 0.49 -0.75 4.76 4.76 2jqoA14 ASN 25 HB2 -0.00 0.14 -0.13 -0.04 2.88 2.85 2jqoA14 ASN 25 HB3 -0.01 -0.17 0.07 -0.04 2.79 2.65 2jqoA14 ASN 25 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.88 2jqoA14 ASN 25 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.64 2jqoA14 GLU 26 H -0.01 0.06 0.18 -0.55 8.60 8.27 2jqoA14 GLU 26 HA -0.03 0.28 0.63 -0.75 4.29 4.42 2jqoA14 GLU 26 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.11 2jqoA14 GLU 26 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.89 2jqoA14 GLU 26 HG2 -0.01 0.11 -0.11 -0.04 2.34 2.29 2jqoA14 GLU 26 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 2jqoA14 ARG 27 H -0.01 -0.15 0.07 -0.55 8.46 7.81 2jqoA14 ARG 27 HA -0.02 0.31 1.00 -0.75 4.34 4.87 2jqoA14 ARG 27 HB2 -0.01 -0.12 0.14 -0.04 1.90 1.88 2jqoA14 ARG 27 HB3 -0.01 0.10 -0.07 -0.04 1.80 1.78 2jqoA14 ARG 27 HG2 -0.01 0.09 -0.09 -0.04 1.67 1.62 2jqoA14 ARG 27 HG3 -0.01 -0.13 -0.12 -0.04 1.67 1.37 2jqoA14 ARG 27 HD2 -0.00 0.06 -0.05 -0.04 3.22 3.18 2jqoA14 ARG 27 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.18 2jqoA14 ALA 28 H -0.04 0.64 0.24 -0.55 8.40 8.70 2jqoA14 ALA 28 HA -0.02 0.19 1.03 -0.75 4.34 4.78 2jqoA14 ALA 28 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.27 2jqoA14 ILE 29 H -0.01 0.78 0.32 -0.55 8.25 8.79 2jqoA14 ILE 29 HA -0.02 0.17 0.87 -0.75 4.18 4.45 2jqoA14 ILE 29 HB 0.01 0.01 0.27 -0.04 1.89 2.14 2jqoA14 ILE 29 HG12 -0.00 0.02 -0.11 -0.04 1.49 1.36 2jqoA14 ILE 29 HG13 -0.00 -0.03 -0.12 -0.04 1.21 1.01 2jqoA14 ILE 29 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 2jqoA14 ILE 29 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2jqoA14 LEU 30 H -0.03 0.76 0.43 -0.55 8.37 8.98 2jqoA14 LEU 30 HA -0.01 0.34 0.92 -0.75 4.35 4.85 2jqoA14 LEU 30 HB2 -0.07 0.02 -0.01 -0.04 1.64 1.54 2jqoA14 LEU 30 HB3 -0.05 -0.14 -0.19 -0.04 1.64 1.21 2jqoA14 LEU 30 HG -0.06 0.16 -0.20 -0.04 1.64 1.49 2jqoA14 LEU 30 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.60 2jqoA14 LEU 30 HD23 -0.04 -0.00 -0.50 -0.04 0.89 0.31 2jqoA14 ILE 31 H 0.00 0.37 0.34 -0.55 8.25 8.40 2jqoA14 ILE 31 HA -0.03 0.47 1.11 -0.75 4.18 4.98 2jqoA14 ILE 31 HB -0.19 -0.16 0.11 -0.04 1.89 1.61 2jqoA14 ILE 31 HG12 -0.14 0.10 -0.14 -0.04 1.49 1.27 2jqoA14 ILE 31 HG13 -0.14 -0.05 -0.07 -0.04 1.21 0.91 2jqoA14 ILE 31 HG23 -0.22 0.05 -0.18 -0.04 0.93 0.54 2jqoA14 ILE 31 HD13 -0.88 -0.01 -0.05 -0.04 0.88 -0.10 2jqoA14 THR 32 H -0.00 0.71 0.24 -0.55 8.28 8.68 2jqoA14 THR 32 HA 0.02 0.10 0.70 -0.75 4.39 4.45 2jqoA14 THR 32 HB 0.01 -0.01 0.10 -0.04 4.32 4.38 2jqoA14 THR 32 HG23 -0.04 0.01 -0.06 -0.04 1.22 1.08 2jqoA14 ASP 33 H 0.18 0.15 0.29 -0.55 8.40 8.47 2jqoA14 ASP 33 HA 0.30 -0.15 0.42 -0.75 4.63 4.45 2jqoA14 ASP 33 HB2 0.07 -0.02 -0.04 -0.04 2.71 2.67 2jqoA14 ASP 33 HB3 0.05 0.27 0.05 -0.04 2.70 3.03 2jqoA14 THR 34 H -0.14 -0.07 0.14 -0.55 8.28 7.66 2jqoA14 THR 34 HA -0.10 0.34 0.82 -0.75 4.39 4.70 2jqoA14 THR 34 HB -0.56 -0.12 -0.14 -0.04 4.32 3.46 2jqoA14 THR 34 HG23 -0.43 0.04 -0.04 -0.04 1.22 0.75 2jqoA14 LYS 35 H -0.16 -0.09 0.07 -0.55 8.42 7.69 2jqoA14 LYS 35 HA -0.07 -0.03 0.28 -0.75 4.32 3.74 2jqoA14 LYS 35 HB2 -0.06 0.28 0.10 -0.04 1.87 2.15 2jqoA14 LYS 35 HB3 -0.04 -0.01 0.18 -0.04 1.79 1.88 2jqoA14 LYS 35 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2jqoA14 LYS 35 HG3 -0.02 -0.03 -0.35 -0.04 1.46 1.01 2jqoA14 LYS 35 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 2jqoA14 LYS 35 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jqoA14 LYS 35 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2jqoA14 LYS 35 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 2jqoA14 ALA 36 H -0.61 -0.12 -0.21 -0.55 8.40 6.91 2jqoA14 ALA 36 HA -0.34 -0.03 0.25 -0.75 4.34 3.48 2jqoA14 ALA 36 HB3 -0.06 0.05 0.05 -0.04 1.41 1.40 2jqoA14 PRO 37 HA -0.20 0.15 0.24 -0.51 4.44 4.11 2jqoA14 PRO 37 HB2 -0.60 -0.05 0.09 -0.04 2.28 1.69 2jqoA14 PRO 37 HB3 -0.64 0.07 0.02 -0.04 2.02 1.43 2jqoA14 PRO 37 HG2 -0.38 0.06 0.01 -0.04 2.03 1.68 2jqoA14 PRO 37 HG3 -0.60 0.05 0.02 -0.04 2.03 1.46 2jqoA14 PRO 37 HD2 -0.17 0.11 0.07 -0.04 3.68 3.65 2jqoA14 PRO 37 HD3 -0.58 -0.04 0.08 -0.04 3.65 3.08 2jqoA14 GLY 38 H -0.56 0.14 -0.08 -0.55 8.43 7.39 2jqoA14 GLY 38 HA2 -0.14 0.13 0.33 -0.51 4.01 3.83 2jqoA14 GLY 38 HA3 -0.14 0.11 0.47 -0.51 4.01 3.94 2jqoA14 LYS 39 H -0.11 0.25 0.15 -0.55 8.42 8.16 2jqoA14 LYS 39 HA 0.13 0.14 0.39 -0.75 4.32 4.23 2jqoA14 LYS 39 HB2 -0.28 0.05 0.14 -0.04 1.87 1.73 2jqoA14 LYS 39 HB3 -0.10 -0.02 0.14 -0.04 1.79 1.76 2jqoA14 LYS 39 HG2 -0.09 0.04 0.08 -0.04 1.46 1.45 2jqoA14 LYS 39 HG3 -0.30 0.04 0.03 -0.04 1.46 1.19 2jqoA14 LYS 39 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 2jqoA14 LYS 39 HD3 -0.00 -0.01 -0.48 -0.04 1.68 1.15 2jqoA14 LYS 39 HE2 0.06 0.03 -0.03 -0.04 2.99 3.01 2jqoA14 LYS 39 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 2jqoA14 GLU 40 H -0.07 0.08 -0.14 -0.55 8.60 7.93 2jqoA14 GLU 40 HA 0.00 0.19 0.51 -0.75 4.29 4.23 2jqoA14 GLU 40 HB2 -0.04 0.01 0.00 -0.04 2.09 2.02 2jqoA14 GLU 40 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 2jqoA14 GLU 40 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.34 2jqoA14 GLU 40 HG3 -0.03 -0.09 0.03 -0.04 2.34 2.21 2jqoA14 ASP 41 H -0.14 0.02 -0.48 -0.55 8.40 7.25 2jqoA14 ASP 41 HA -0.03 0.05 0.34 -0.75 4.63 4.24 2jqoA14 ASP 41 HB2 -0.39 0.12 0.00 -0.04 2.71 2.41 2jqoA14 ASP 41 HB3 -0.03 0.02 -0.04 -0.04 2.70 2.61 2jqoA14 TYR 42 H -0.24 0.32 -0.32 -0.55 8.29 7.50 2jqoA14 TYR 42 HA 0.00 0.11 0.49 -0.75 4.56 4.40 2jqoA14 TYR 42 HB2 -0.01 0.14 0.06 -0.04 3.06 3.20 2jqoA14 TYR 42 HB3 0.01 0.04 0.08 -0.04 2.98 3.07 2jqoA14 TYR 42 HD2 -0.04 0.05 0.06 -0.04 7.15 7.17 2jqoA14 TYR 42 HE2 -0.07 -0.05 -0.12 -0.04 6.85 6.56 2jqoA14 ASN 43 H 0.05 0.15 -0.76 -0.55 8.53 7.42 2jqoA14 ASN 43 HA 0.07 0.15 0.77 -0.75 4.76 4.99 2jqoA14 ASN 43 HB2 0.03 0.10 0.14 -0.04 2.88 3.11 2jqoA14 ASN 43 HB3 0.03 -0.08 0.06 -0.04 2.79 2.76 2jqoA14 ASN 43 HD21 0.07 0.16 0.14 -0.04 7.03 7.36 2jqoA14 ASN 43 HD22 0.07 -0.04 -0.01 -0.04 7.74 7.72 2jqoA14 LEU 44 H 0.02 0.12 -0.18 -0.55 8.37 7.78 2jqoA14 LEU 44 HA 0.01 -0.04 0.43 -0.75 4.35 4.00 2jqoA14 LEU 44 HB2 0.03 0.19 0.09 -0.04 1.64 1.91 2jqoA14 LEU 44 HB3 0.01 -0.13 0.02 -0.04 1.64 1.50 2jqoA14 LEU 44 HG -0.01 0.14 -0.04 -0.04 1.64 1.70 2jqoA14 LEU 44 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.78 2jqoA14 LEU 44 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2jqoA14 SER 45 H 0.01 0.02 0.16 -0.55 8.46 8.11 2jqoA14 SER 45 HA 0.02 0.25 0.49 -0.75 4.49 4.50 2jqoA14 SER 45 HB2 0.01 -0.12 0.07 -0.04 3.95 3.87 2jqoA14 SER 45 HB3 0.01 -0.07 0.16 -0.04 3.93 4.00 2jqoA14 GLU 46 H 0.02 0.19 0.14 -0.55 8.60 8.40 2jqoA14 GLU 46 HA 0.03 0.15 0.29 -0.75 4.29 4.01 2jqoA14 GLU 46 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 2jqoA14 GLU 46 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 2jqoA14 GLU 46 HG2 0.02 0.01 -0.25 -0.04 2.34 2.07 2jqoA14 GLU 46 HG3 0.02 0.02 -0.03 -0.04 2.34 2.31 2jqoA14 GLY 47 H 0.01 0.11 -0.06 -0.55 8.43 7.94 2jqoA14 GLY 47 HA2 0.01 0.13 0.29 -0.51 4.01 3.92 2jqoA14 GLY 47 HA3 0.00 0.08 0.25 -0.51 4.01 3.84 2jqoA14 GLN 48 H 0.01 0.03 -0.48 -0.55 8.47 7.48 2jqoA14 GLN 48 HA -0.02 0.09 0.36 -0.75 4.36 4.04 2jqoA14 GLN 48 HB2 0.01 0.12 0.05 -0.04 2.15 2.29 2jqoA14 GLN 48 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 2jqoA14 GLN 48 HG2 -0.01 0.06 0.00 -0.04 2.40 2.41 2jqoA14 GLN 48 HG3 -0.00 -0.10 0.00 -0.04 2.39 2.25 2jqoA14 GLN 48 HE21 -0.01 0.02 0.00 -0.04 6.97 6.95 2jqoA14 GLN 48 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 2jqoA14 LEU 49 H 0.03 0.56 -0.19 -0.55 8.37 8.23 2jqoA14 LEU 49 HA 0.13 0.02 0.44 -0.75 4.35 4.19 2jqoA14 LEU 49 HB2 0.07 0.10 0.07 -0.04 1.64 1.84 2jqoA14 LEU 49 HB3 0.16 -0.05 -0.08 -0.04 1.64 1.63 2jqoA14 LEU 49 HG 0.06 0.07 -0.16 -0.04 1.64 1.57 2jqoA14 LEU 49 HD13 0.05 0.01 -0.16 -0.04 0.93 0.78 2jqoA14 LEU 49 HD23 0.16 0.05 -0.03 -0.04 0.89 1.03 2jqoA14 MET 50 H 0.03 0.60 -0.17 -0.55 8.47 8.39 2jqoA14 MET 50 HA 0.05 0.05 0.19 -0.75 4.52 4.06 2jqoA14 MET 50 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 2jqoA14 MET 50 HB3 0.02 0.01 -0.00 -0.04 2.03 2.01 2jqoA14 MET 50 HG2 0.03 -0.01 -0.06 -0.04 2.63 2.54 2jqoA14 MET 50 HG3 0.03 0.19 -0.05 -0.04 2.56 2.69 2jqoA14 MET 50 HE3 0.01 0.02 -0.02 -0.04 2.10 2.07 2jqoA14 ASN 51 H -0.01 0.27 -0.53 -0.55 8.53 7.71 2jqoA14 ASN 51 HA -0.03 0.14 0.77 -0.75 4.76 4.88 2jqoA14 ASN 51 HB2 -0.03 0.02 0.05 -0.04 2.88 2.88 2jqoA14 ASN 51 HB3 -0.05 0.04 0.08 -0.04 2.79 2.82 2jqoA14 ASN 51 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 2jqoA14 ASN 51 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.61 2jqoA14 LYS 52 H -0.11 0.34 -0.10 -0.55 8.42 8.00 2jqoA14 LYS 52 HA -0.25 0.07 0.49 -0.75 4.32 3.88 2jqoA14 LYS 52 HB2 -0.27 0.04 0.13 -0.04 1.87 1.74 2jqoA14 LYS 52 HB3 -0.59 0.00 0.15 -0.04 1.79 1.31 2jqoA14 LYS 52 HG2 -1.19 0.01 -0.12 -0.04 1.46 0.11 2jqoA14 LYS 52 HG3 -0.40 -0.02 0.05 -0.04 1.46 1.05 2jqoA14 LYS 52 HD2 -0.24 -0.02 -0.02 -0.04 1.69 1.36 2jqoA14 LYS 52 HD3 -0.48 -0.02 -0.05 -0.04 1.68 1.09 2jqoA14 LYS 52 HE2 -0.34 0.04 -0.03 -0.04 2.99 2.62 2jqoA14 LYS 52 HE3 -0.22 -0.00 -0.01 -0.04 2.99 2.72 2jqoA14 PHE 53 H -0.07 0.66 -0.04 -0.55 8.34 8.34 2jqoA14 PHE 53 HA -0.03 0.19 0.78 -0.75 4.62 4.80 2jqoA14 PHE 53 HB2 -0.03 0.09 0.03 -0.04 3.15 3.20 2jqoA14 PHE 53 HB3 -0.03 -0.05 0.05 -0.04 3.06 2.99 2jqoA14 PHE 53 HD2 -0.05 0.05 -0.01 -0.04 7.28 7.23 2jqoA14 PHE 53 HE2 -0.10 0.02 -0.04 -0.04 7.38 7.22 2jqoA14 PHE 53 HZ -0.14 0.01 -0.06 -0.04 7.32 7.09 2jqoA14 LYS 54 H -0.02 0.30 -0.81 -0.55 8.42 7.34 2jqoA14 LYS 54 HA 0.03 0.30 0.23 -0.75 4.32 4.12 2jqoA14 LYS 54 HB2 -0.02 0.13 0.10 -0.04 1.87 2.05 2jqoA14 LYS 54 HB3 -0.01 -0.10 0.07 -0.04 1.79 1.71 2jqoA14 LYS 54 HG2 0.00 -0.07 -0.15 -0.04 1.46 1.20 2jqoA14 LYS 54 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 2jqoA14 LYS 54 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.59 2jqoA14 LYS 54 HD3 -0.01 0.02 0.09 -0.04 1.68 1.73 2jqoA14 LYS 54 HE2 -0.03 0.13 0.08 -0.04 2.99 3.13 2jqoA14 LYS 54 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 2jqoA14 ASN 55 H 0.02 0.13 -0.15 -0.55 8.53 7.99 2jqoA14 ASN 55 HA 0.02 0.15 0.56 -0.75 4.76 4.74 2jqoA14 ASN 55 HB2 0.02 0.01 0.03 -0.04 2.88 2.91 2jqoA14 ASN 55 HB3 0.02 0.00 0.15 -0.04 2.79 2.92 2jqoA14 ASN 55 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 2jqoA14 ASN 55 HD22 0.00 -0.00 0.01 -0.04 7.74 7.70 2jqoA14 ASN 56 H 0.07 0.40 -0.51 -0.55 8.53 7.94 2jqoA14 ASN 56 HA 0.03 0.20 0.90 -0.75 4.76 5.14 2jqoA14 ASN 56 HB2 0.11 -0.01 0.01 -0.04 2.88 2.95 2jqoA14 ASN 56 HB3 0.04 -0.07 0.20 -0.04 2.79 2.91 2jqoA14 ASN 56 HD21 0.10 -0.02 -0.02 -0.04 7.03 7.05 2jqoA14 ASN 56 HD22 0.05 -0.02 -0.02 -0.04 7.74 7.70 2jqoA14 ILE 57 H 0.04 0.24 -0.12 -0.55 8.25 7.86 2jqoA14 ILE 57 HA 0.01 0.21 0.95 -0.75 4.18 4.60 2jqoA14 ILE 57 HB 0.07 0.07 -0.07 -0.04 1.89 1.91 2jqoA14 ILE 57 HG12 0.01 -0.05 -0.35 -0.04 1.49 1.07 2jqoA14 ILE 57 HG13 0.01 0.00 -0.13 -0.04 1.21 1.06 2jqoA14 ILE 57 HG23 0.03 0.03 0.11 -0.04 0.93 1.06 2jqoA14 ILE 57 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.69 2jqoA14 VAL 58 H -0.02 0.73 0.38 -0.55 8.24 8.78 2jqoA14 VAL 58 HA -0.02 0.29 0.94 -0.75 4.13 4.59 2jqoA14 VAL 58 HB -0.09 -0.05 0.01 -0.04 2.12 1.95 2jqoA14 VAL 58 HG13 -0.12 -0.01 -0.31 -0.04 0.97 0.49 2jqoA14 VAL 58 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.63 2jqoA14 ILE 59 H -0.02 0.82 0.24 -0.55 8.25 8.74 2jqoA14 ILE 59 HA -0.03 0.18 0.91 -0.75 4.18 4.50 2jqoA14 ILE 59 HB -0.01 -0.05 0.13 -0.04 1.89 1.92 2jqoA14 ILE 59 HG12 -0.00 0.10 -0.21 -0.04 1.49 1.33 2jqoA14 ILE 59 HG13 0.00 0.01 -0.12 -0.04 1.21 1.06 2jqoA14 ILE 59 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.69 2jqoA14 ILE 59 HD13 -0.00 0.00 -0.27 -0.04 0.88 0.57 2jqoA14 VAL 60 H -0.05 0.60 0.27 -0.55 8.24 8.51 2jqoA14 VAL 60 HA -0.04 0.16 0.91 -0.75 4.13 4.41 2jqoA14 VAL 60 HB -0.07 0.02 -0.01 -0.04 2.12 2.03 2jqoA14 VAL 60 HG13 -0.16 -0.00 -0.14 -0.04 0.97 0.63 2jqoA14 VAL 60 HG23 -0.08 0.05 0.02 -0.04 0.95 0.89 2jqoA14 GLY 61 H -0.00 0.84 0.45 -0.55 8.43 9.17 2jqoA14 GLY 61 HA2 -0.02 0.16 0.91 -0.51 4.01 4.55 2jqoA14 GLY 61 HA3 0.00 -0.01 0.43 -0.51 4.01 3.92 2jqoA14 LEU 62 H -0.04 0.85 0.42 -0.55 8.37 9.06 2jqoA14 LEU 62 HA -0.07 0.13 0.69 -0.75 4.35 4.36 2jqoA14 LEU 62 HB2 -0.06 0.08 0.17 -0.04 1.64 1.79 2jqoA14 LEU 62 HB3 -0.12 -0.04 0.21 -0.04 1.64 1.66 2jqoA14 LEU 62 HG -0.08 0.06 -0.08 -0.04 1.64 1.50 2jqoA14 LEU 62 HD13 -0.11 0.00 -0.16 -0.04 0.93 0.63 2jqoA14 LEU 62 HD23 -0.19 -0.02 -0.18 -0.04 0.89 0.46 2jqoA14 SER 63 H -0.01 0.06 -0.31 -0.55 8.46 7.65 2jqoA14 SER 63 HA -0.01 0.10 0.26 -0.75 4.49 4.09 2jqoA14 SER 63 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2jqoA14 SER 63 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 2jqoA14 GLU 64 H 0.00 0.10 -0.50 -0.55 8.60 7.66 2jqoA14 GLU 64 HA 0.01 0.17 0.80 -0.75 4.29 4.52 2jqoA14 GLU 64 HB2 0.03 -0.08 0.03 -0.04 2.09 2.02 2jqoA14 GLU 64 HB3 0.03 0.22 0.12 -0.04 1.99 2.32 2jqoA14 GLU 64 HG2 0.03 0.01 0.16 -0.04 2.34 2.51 2jqoA14 GLU 64 HG3 0.02 -0.00 0.12 -0.04 2.34 2.44 2jqoA14 ILE 65 H -0.01 0.49 -0.23 -0.55 8.25 7.95 2jqoA14 ILE 65 HA 0.03 0.17 1.01 -0.75 4.18 4.63 2jqoA14 ILE 65 HB -0.09 0.03 0.20 -0.04 1.89 1.98 2jqoA14 ILE 65 HG12 0.06 0.23 -0.13 -0.04 1.49 1.61 2jqoA14 ILE 65 HG13 -0.01 -0.05 -0.18 -0.04 1.21 0.93 2jqoA14 ILE 65 HG23 0.03 -0.07 -0.08 -0.04 0.93 0.76 2jqoA14 ILE 65 HD13 -0.13 -0.04 -0.26 -0.04 0.88 0.40 2jqoA14 ASP 66 H 0.02 0.25 0.08 -0.55 8.40 8.20 2jqoA14 ASP 66 HA 0.00 0.15 0.22 -0.75 4.63 4.25 2jqoA14 ASP 66 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 2jqoA14 ASP 66 HB3 0.02 0.01 0.07 -0.04 2.70 2.75 2jqoA14 ASN 67 H 0.01 0.09 -0.69 -0.55 8.53 7.40 2jqoA14 ASN 67 HA 0.02 0.25 0.85 -0.75 4.76 5.12 2jqoA14 ASN 67 HB2 0.04 -0.00 0.17 -0.04 2.88 3.05 2jqoA14 ASN 67 HB3 0.03 0.06 -0.15 -0.04 2.79 2.70 2jqoA14 ASN 67 HD21 0.11 -0.05 0.01 -0.04 7.03 7.05 2jqoA14 ASN 67 HD22 0.19 0.03 -0.07 -0.04 7.74 7.84 2jqoA14 THR 68 H -0.02 0.37 -0.09 -0.55 8.28 7.98 2jqoA14 THR 68 HA -0.04 0.04 0.36 -0.75 4.39 3.99 2jqoA14 THR 68 HB -0.12 0.02 0.20 -0.04 4.32 4.38 2jqoA14 THR 68 HG23 -0.30 -0.04 0.00 -0.04 1.22 0.84 2jqoA14 ASP 69 H 0.01 0.38 -0.79 -0.55 8.40 7.45 2jqoA14 ASP 69 HA -0.01 0.21 0.54 -0.75 4.63 4.62 2jqoA14 ASP 69 HB2 -0.00 -0.01 -0.05 -0.04 2.71 2.61 2jqoA14 ASP 69 HB3 0.01 0.01 -0.01 -0.04 2.70 2.66 2jqoA14 ASP 70 H 0.03 0.14 -0.05 -0.55 8.40 7.97 2jqoA14 ASP 70 HA 0.01 0.11 0.24 -0.75 4.63 4.23 2jqoA14 ASP 70 HB2 0.07 -0.02 -0.01 -0.04 2.71 2.70 2jqoA14 ASP 70 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 2jqoA14 LEU 71 H 0.01 0.06 -0.63 -0.55 8.37 7.27 2jqoA14 LEU 71 HA 0.03 -0.05 0.36 -0.75 4.35 3.94 2jqoA14 LEU 71 HB2 -0.03 0.16 -0.05 -0.04 1.64 1.68 2jqoA14 LEU 71 HB3 -0.01 0.01 -0.15 -0.04 1.64 1.45 2jqoA14 LEU 71 HG -0.08 -0.02 -0.12 -0.04 1.64 1.38 2jqoA14 LEU 71 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.86 2jqoA14 LEU 71 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 2jqoA14 LYS 72 H 0.02 0.03 0.13 -0.55 8.42 8.04 2jqoA14 LYS 72 HA 0.00 0.25 0.74 -0.75 4.32 4.55 2jqoA14 LYS 72 HB2 0.03 -0.06 -0.13 -0.04 1.87 1.67 2jqoA14 LYS 72 HB3 0.00 0.00 0.05 -0.04 1.79 1.80 2jqoA14 LYS 72 HG2 -0.02 0.04 -0.12 -0.04 1.46 1.32 2jqoA14 LYS 72 HG3 0.00 0.17 -0.10 -0.04 1.46 1.49 2jqoA14 LYS 72 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.52 2jqoA14 LYS 72 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 2jqoA14 LYS 72 HE2 -0.09 -0.06 -0.02 -0.04 2.99 2.78 2jqoA14 LYS 72 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 2jqoA14 ARG 73 H 0.01 0.17 0.08 -0.55 8.46 8.17 2jqoA14 ARG 73 HA 0.00 0.11 0.62 -0.75 4.34 4.32 2jqoA14 ARG 73 HB2 0.02 -0.03 0.20 -0.04 1.90 2.05 2jqoA14 ARG 73 HB3 0.05 0.24 0.10 -0.04 1.80 2.15 2jqoA14 ARG 73 HG2 0.03 -0.11 -0.15 -0.04 1.67 1.39 2jqoA14 ARG 73 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 2jqoA14 ARG 73 HD2 0.05 0.00 0.10 -0.04 3.22 3.32 2jqoA14 ARG 73 HD3 0.06 0.15 0.14 -0.04 3.22 3.53 2jqoA14 GLY 74 H -0.05 0.89 0.45 -0.55 8.43 9.17 2jqoA14 GLY 74 HA2 -0.63 -0.05 0.35 -0.51 4.01 3.17 2jqoA14 GLY 74 HA3 -0.55 0.16 0.95 -0.51 4.01 4.06 2jqoA14 GLU 75 H -0.04 0.33 0.27 -0.55 8.60 8.61 2jqoA14 GLU 75 HA -0.21 0.19 0.90 -0.75 4.29 4.42 2jqoA14 GLU 75 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 2jqoA14 GLU 75 HB3 0.01 -0.07 0.15 -0.04 1.99 2.05 2jqoA14 GLU 75 HG2 0.14 0.12 -0.30 -0.04 2.34 2.26 2jqoA14 GLU 75 HG3 0.04 0.04 -0.44 -0.04 2.34 1.94 2jqoA14 LYS 76 H -0.08 0.27 0.23 -0.55 8.42 8.29 2jqoA14 LYS 76 HA -0.23 0.12 1.17 -0.75 4.32 4.63 2jqoA14 LYS 76 HB2 -0.22 -0.04 -0.09 -0.04 1.87 1.47 2jqoA14 LYS 76 HB3 -0.19 0.20 0.19 -0.04 1.79 1.95 2jqoA14 LYS 76 HG2 -0.38 0.03 -0.12 -0.04 1.46 0.95 2jqoA14 LYS 76 HG3 -1.10 -0.02 -0.05 -0.04 1.46 0.25 2jqoA14 LYS 76 HD2 -0.26 -0.04 -0.04 -0.04 1.69 1.31 2jqoA14 LYS 76 HD3 -0.20 0.01 -0.06 -0.04 1.68 1.39 2jqoA14 LYS 76 HE2 -0.29 0.02 -0.09 -0.04 2.99 2.59 2jqoA14 LYS 76 HE3 -0.61 -0.06 -0.06 -0.04 2.99 2.22 2jqoA14 ILE 77 H -0.21 0.76 0.45 -0.55 8.25 8.70 2jqoA14 ILE 77 HA -0.11 0.03 1.09 -0.75 4.18 4.44 2jqoA14 ILE 77 HB 0.03 -0.01 -0.10 -0.04 1.89 1.77 2jqoA14 ILE 77 HG12 -0.07 -0.03 -0.06 -0.04 1.49 1.29 2jqoA14 ILE 77 HG13 -0.09 -0.00 -0.09 -0.04 1.21 0.98 2jqoA14 ILE 77 HG23 0.05 -0.03 -0.24 -0.04 0.93 0.67 2jqoA14 ILE 77 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 2jqoA14 LYS 78 H -0.18 0.79 0.34 -0.55 8.42 8.83 2jqoA14 LYS 78 HA -0.22 0.27 1.02 -0.75 4.32 4.64 2jqoA14 LYS 78 HB2 -0.22 -0.01 0.03 -0.04 1.87 1.63 2jqoA14 LYS 78 HB3 -0.31 -0.01 0.21 -0.04 1.79 1.64 2jqoA14 LYS 78 HG2 -0.62 0.02 -0.31 -0.04 1.46 0.50 2jqoA14 LYS 78 HG3 -0.26 -0.01 -0.17 -0.04 1.46 0.98 2jqoA14 LYS 78 HD2 -0.16 0.00 -0.05 -0.04 1.69 1.43 2jqoA14 LYS 78 HD3 -0.33 -0.02 -0.04 -0.04 1.68 1.25 2jqoA14 LYS 78 HE2 -0.13 -0.01 -0.09 -0.04 2.99 2.73 2jqoA14 LYS 78 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.87 2jqoA14 VAL 79 H -0.20 0.75 0.25 -0.55 8.24 8.49 2jqoA14 VAL 79 HA -0.12 0.08 0.95 -0.75 4.13 4.28 2jqoA14 VAL 79 HB 0.03 0.09 0.03 -0.04 2.12 2.22 2jqoA14 VAL 79 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 2jqoA14 VAL 79 HG23 -0.17 0.04 -0.08 -0.04 0.95 0.70 2jqoA14 TRP 80 H 0.24 0.73 0.34 -0.55 7.97 8.73 2jqoA14 TRP 80 HA 0.21 0.46 1.03 -0.75 4.62 5.57 2jqoA14 TRP 80 HB2 0.09 -0.07 0.16 -0.04 3.23 3.37 2jqoA14 TRP 80 HB3 0.09 -0.01 -0.04 -0.04 3.23 3.23 2jqoA14 TRP 80 HD1 0.08 0.16 -0.45 -0.04 7.22 6.97 2jqoA14 TRP 80 HE1 0.04 -0.02 -0.11 -0.04 10.20 10.07 2jqoA14 TRP 80 HE3 0.06 -0.12 -0.27 -0.04 7.59 7.22 2jqoA14 TRP 80 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.33 2jqoA14 TRP 80 HZ3 -0.01 0.04 -0.14 -0.04 7.13 6.98 2jqoA14 TRP 80 HH2 -0.01 0.00 -0.06 -0.04 7.19 7.08 2jqoA14 PHE 81 H 0.59 0.76 0.24 -0.55 8.34 9.38 2jqoA14 PHE 81 HA 0.14 0.18 0.96 -0.75 4.62 5.15 2jqoA14 PHE 81 HB2 0.07 0.01 -0.09 -0.04 3.15 3.09 2jqoA14 PHE 81 HB3 0.07 -0.03 -0.38 -0.04 3.06 2.68 2jqoA14 PHE 81 HD2 0.05 0.07 -0.23 -0.04 7.28 7.13 2jqoA14 PHE 81 HE2 0.01 0.03 -0.44 -0.04 7.38 6.94 2jqoA14 PHE 81 HZ 0.01 0.03 -0.18 -0.04 7.32 7.14 2jqoA14 HIS 82 H 0.18 0.14 0.18 -0.55 8.41 8.36 2jqoA14 HIS 82 HA -0.36 0.09 0.43 -0.75 4.63 4.04 2jqoA14 HIS 82 HB2 -0.07 0.16 -0.05 -0.04 3.26 3.27 2jqoA14 HIS 82 HB3 -0.03 -0.06 -0.03 -0.04 3.20 3.04 2jqoA14 HIS 82 HD2 -0.03 -0.04 -0.10 -0.04 6.97 6.75 2jqoA14 HIS 82 HE1 -0.06 -0.04 0.05 -0.04 7.75 7.66 2jqoA14 THR 83 H 0.14 0.10 0.20 -0.55 8.28 8.18 2jqoA14 THR 83 HA 0.05 0.16 0.69 -0.75 4.39 4.54 2jqoA14 THR 83 HB 0.09 -0.13 0.34 -0.04 4.32 4.58 2jqoA14 THR 83 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 2jqoA14 ARG 84 H -0.01 0.38 0.22 -0.55 8.46 8.50 2jqoA14 ARG 84 HA 0.12 0.16 1.06 -0.75 4.34 4.94 2jqoA14 ARG 84 HB2 0.16 -0.04 -0.12 -0.04 1.90 1.86 2jqoA14 ARG 84 HB3 0.00 0.03 0.15 -0.04 1.80 1.94 2jqoA14 ARG 84 HG2 0.06 -0.07 -0.29 -0.04 1.67 1.33 2jqoA14 ARG 84 HG3 0.14 0.07 -0.14 -0.04 1.67 1.70 2jqoA14 ARG 84 HD2 0.24 -0.01 -0.10 -0.04 3.22 3.31 2jqoA14 ARG 84 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 2jqoA14 LYS 85 H 0.06 0.64 0.20 -0.55 8.42 8.76 2jqoA14 LYS 85 HA 0.02 0.18 0.95 -0.75 4.32 4.71 2jqoA14 LYS 85 HB2 0.03 -0.03 -0.06 -0.04 1.87 1.77 2jqoA14 LYS 85 HB3 0.03 -0.04 0.16 -0.04 1.79 1.90 2jqoA14 LYS 85 HG2 0.02 0.02 -0.15 -0.04 1.46 1.30 2jqoA14 LYS 85 HG3 0.02 0.04 -0.00 -0.04 1.46 1.47 2jqoA14 LYS 85 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2jqoA14 LYS 85 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 2jqoA14 LYS 85 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2jqoA14 LYS 85 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2jqoA14 GLU 86 H 0.02 0.26 0.05 -0.55 8.60 8.38 2jqoA14 GLU 86 HA 0.02 -0.13 0.70 -0.75 4.29 4.13 2jqoA14 GLU 86 HB2 0.03 0.02 0.04 -0.04 2.09 2.15 2jqoA14 GLU 86 HB3 0.02 0.06 0.17 -0.04 1.99 2.19 2jqoA14 GLU 86 HG2 0.02 0.05 -0.18 -0.04 2.34 2.19 2jqoA14 GLU 86 HG3 0.02 -0.09 0.05 -0.04 2.34 2.28 2jqoA14 SER 87 H 0.01 0.18 0.25 -0.55 8.46 8.36 2jqoA14 SER 87 HA 0.01 0.19 0.83 -0.75 4.49 4.76 2jqoA14 SER 87 HB2 0.01 0.04 -0.00 -0.04 3.95 3.96 2jqoA14 SER 87 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 2jqoA14 ASN 88 H 0.01 -0.15 -0.40 -0.55 8.53 7.44 2jqoA14 ASN 88 HA 0.01 -0.06 0.28 -0.75 4.76 4.24 2jqoA14 ASN 88 HB2 0.01 -0.06 -0.12 -0.04 2.88 2.67 2jqoA14 ASN 88 HB3 0.01 0.20 0.30 -0.04 2.79 3.26 2jqoA14 ASN 88 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 2jqoA14 ASN 88 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 2jqoA14 PRO 89 HA 0.01 0.16 0.40 -0.51 4.44 4.50 2jqoA14 PRO 89 HB2 0.01 0.04 -0.11 -0.04 2.28 2.17 2jqoA14 PRO 89 HB3 0.01 0.12 0.10 -0.04 2.02 2.21 2jqoA14 PRO 89 HG2 0.01 -0.05 -0.01 -0.04 2.03 1.94 2jqoA14 PRO 89 HG3 0.01 -0.00 0.01 -0.04 2.03 2.01 2jqoA14 PRO 89 HD2 0.01 0.09 0.25 -0.04 3.68 3.98 2jqoA14 PRO 89 HD3 0.01 0.10 0.17 -0.04 3.65 3.89 2jqoA14 PRO 90 HA 0.02 -0.24 0.69 -0.51 4.44 4.40 2jqoA14 PRO 90 HB2 0.03 0.06 -0.09 -0.04 2.28 2.24 2jqoA14 PRO 90 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2jqoA14 PRO 90 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 2jqoA14 PRO 90 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2jqoA14 PRO 90 HD2 0.01 0.51 0.37 -0.04 3.68 4.53 2jqoA14 PRO 90 HD3 0.01 0.09 0.24 -0.04 3.65 3.96 2jqoA14 SER 91 H 0.02 0.53 0.35 -0.55 8.46 8.81 2jqoA14 SER 91 HA -0.00 0.27 1.08 -0.75 4.49 5.09 2jqoA14 SER 91 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2jqoA14 SER 91 HB3 0.02 0.03 0.19 -0.04 3.93 4.12 2jqoA14 ALA 92 H 0.00 0.58 0.31 -0.55 8.40 8.74 2jqoA14 ALA 92 HA 0.11 0.22 0.98 -0.75 4.34 4.90 2jqoA14 ALA 92 HB3 0.12 -0.00 -0.18 -0.04 1.41 1.30 2jqoA14 THR 93 H 0.11 0.72 0.35 -0.55 8.28 8.91 2jqoA14 THR 93 HA 0.05 0.05 0.92 -0.75 4.39 4.65 2jqoA14 THR 93 HB 0.08 -0.06 0.22 -0.04 4.32 4.52 2jqoA14 THR 93 HG23 0.05 0.02 -0.01 -0.04 1.22 1.24 2jqoA14 ILE 94 H 0.05 0.46 0.36 -0.55 8.25 8.56 2jqoA14 ILE 94 HA 0.18 0.20 1.10 -0.75 4.18 4.91 2jqoA14 ILE 94 HB 0.15 0.10 0.06 -0.04 1.89 2.15 2jqoA14 ILE 94 HG12 -0.01 0.11 -0.05 -0.04 1.49 1.50 2jqoA14 ILE 94 HG13 0.02 -0.00 -0.30 -0.04 1.21 0.89 2jqoA14 ILE 94 HG23 0.06 -0.01 -0.30 -0.04 0.93 0.65 2jqoA14 ILE 94 HD13 -0.07 -0.01 -0.21 -0.04 0.88 0.55 2jqoA14 GLN 95 H 0.18 0.29 0.30 -0.55 8.47 8.69 2jqoA14 GLN 95 HA 0.09 0.19 0.90 -0.75 4.36 4.78 2jqoA14 GLN 95 HB2 0.12 0.00 0.09 -0.04 2.15 2.31 2jqoA14 GLN 95 HB3 0.08 0.04 0.05 -0.04 2.02 2.14 2jqoA14 GLN 95 HG2 0.06 0.04 -0.10 -0.04 2.40 2.37 2jqoA14 GLN 95 HG3 0.10 -0.05 -0.10 -0.04 2.39 2.30 2jqoA14 GLN 95 HE21 0.04 -0.00 -0.05 -0.04 6.97 6.92 2jqoA14 GLN 95 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 2jqoA14 LYS 96 H 0.28 0.13 0.29 -0.55 8.42 8.57 2jqoA14 LYS 96 HA 0.34 0.23 0.94 -0.75 4.32 5.07 2jqoA14 LYS 96 HB2 0.62 -0.05 0.06 -0.04 1.87 2.46 2jqoA14 LYS 96 HB3 0.49 0.06 0.06 -0.04 1.79 2.35 2jqoA14 LYS 96 HG2 0.13 0.11 -0.13 -0.04 1.46 1.53 2jqoA14 LYS 96 HG3 0.13 -0.15 -0.26 -0.04 1.46 1.14 2jqoA14 LYS 96 HD2 -0.17 -0.06 -0.05 -0.04 1.69 1.37 2jqoA14 LYS 96 HD3 -0.11 0.11 -0.00 -0.04 1.68 1.64 2jqoA14 LYS 96 HE2 -0.14 0.05 -0.12 -0.04 2.99 2.75 2jqoA14 LYS 96 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 2jqoA14 TYR 97 H 0.36 0.31 0.21 -0.55 8.29 8.63 2jqoA14 TYR 97 HA -0.15 0.14 0.81 -0.75 4.56 4.60 2jqoA14 TYR 97 HB2 -0.09 -0.02 -0.13 -0.04 3.06 2.78 2jqoA14 TYR 97 HB3 -0.00 0.04 -0.32 -0.04 2.98 2.66 2jqoA14 TYR 97 HD2 0.01 -0.04 -0.17 -0.04 7.15 6.91 2jqoA14 TYR 97 HE2 0.01 0.02 -0.10 -0.04 6.85 6.73 2jqoA14 GLU 98 H -0.27 0.75 0.22 -0.55 8.60 8.75 2jqoA14 GLU 98 HA -0.27 0.18 0.93 -0.75 4.29 4.38 2jqoA14 GLU 98 HB2 -0.34 -0.04 0.22 -0.04 2.09 1.89 2jqoA14 GLU 98 HB3 -0.17 0.03 -0.02 -0.04 1.99 1.79 2jqoA14 GLU 98 HG2 -0.05 0.06 -0.04 -0.04 2.34 2.26 2jqoA14 GLU 98 HG3 -0.81 -0.01 -0.19 -0.04 2.34 1.28 2jqoA14 LEU 99 H -0.27 0.22 0.04 -0.55 8.37 7.81 2jqoA14 LEU 99 HA -0.05 0.08 0.73 -0.75 4.35 4.35 2jqoA14 LEU 99 HB2 -0.04 0.00 0.05 -0.04 1.64 1.61 2jqoA14 LEU 99 HB3 -0.09 0.01 0.17 -0.04 1.64 1.69 2jqoA14 LEU 99 HG -0.03 -0.04 -0.30 -0.04 1.64 1.23 2jqoA14 LEU 99 HD13 0.03 0.05 -0.05 -0.04 0.93 0.92 2jqoA14 LEU 99 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 2jqoA14 LEU 100 H -0.11 0.32 0.37 -0.55 8.37 8.40 2jqoA14 LEU 100 HA -0.10 0.08 0.61 -0.75 4.35 4.19 2jqoA14 LEU 100 HB2 -0.16 -0.04 -0.03 -0.04 1.64 1.37 2jqoA14 LEU 100 HB3 -0.12 -0.00 -0.04 -0.04 1.64 1.44 2jqoA14 LEU 100 HG -0.16 0.02 -0.03 -0.04 1.64 1.42 2jqoA14 LEU 100 HD13 -0.17 -0.01 -0.16 -0.04 0.93 0.55 2jqoA14 LEU 100 HD23 -0.11 0.01 -0.11 -0.04 0.89 0.64 2jqoA14 LEU 101 H -0.10 0.31 0.10 -0.55 8.37 8.13 2jqoA14 LEU 101 HA -0.02 0.02 0.34 -0.75 4.35 3.94 2jqoA14 LEU 101 HB2 -0.05 0.05 0.07 -0.04 1.64 1.67 2jqoA14 LEU 101 HB3 -0.14 -0.02 0.16 -0.04 1.64 1.59 2jqoA14 LEU 101 HG -0.09 0.02 -0.30 -0.04 1.64 1.23 2jqoA14 LEU 101 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2jqoA14 LEU 101 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2jqoA14 GLU 102 H -0.07 0.27 0.39 -0.55 8.60 8.64 2jqoA14 GLU 102 HA -0.13 0.03 0.52 -0.75 4.29 3.96 2jqoA14 GLU 102 HB2 -0.11 0.08 0.21 -0.04 2.09 2.23 2jqoA14 GLU 102 HB3 -0.19 -0.04 0.20 -0.04 1.99 1.91 2jqoA14 GLU 102 HG2 0.06 0.05 0.04 -0.04 2.34 2.45 2jqoA14 GLU 102 HG3 0.05 0.04 0.02 -0.04 2.34 2.40 2jqoA14 HIS 103 H -0.10 0.14 0.18 -0.55 8.41 8.08 2jqoA14 HIS 103 HA -0.03 0.14 0.11 -0.75 4.63 4.09 2jqoA14 HIS 103 HB2 -0.24 -0.04 0.12 -0.04 3.26 3.07 2jqoA14 HIS 103 HB3 -0.17 0.02 0.19 -0.04 3.20 3.19 2jqoA14 HIS 103 HD2 -0.05 -0.02 -0.03 -0.04 6.97 6.82 2jqoA14 HIS 103 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 2jqoA14 HIS 104 H 0.18 -0.04 -0.93 -0.55 8.41 7.07 2jqoA14 HIS 104 HA 0.22 0.20 0.87 -0.75 4.63 5.16 2jqoA14 HIS 104 HB2 0.12 -0.09 0.08 -0.04 3.26 3.33 2jqoA14 HIS 104 HB3 0.14 0.06 0.05 -0.04 3.20 3.40 2jqoA14 HIS 104 HD2 0.11 0.02 0.01 -0.04 6.97 7.06 2jqoA14 HIS 104 HE1 0.09 -0.01 -0.06 -0.04 7.75 7.73 2jqoA14 HIS 105 H 0.24 -0.07 0.04 -0.55 8.41 8.08 2jqoA14 HIS 105 HA 0.12 0.09 0.34 -0.75 4.63 4.42 2jqoA14 HIS 105 HB2 0.13 0.21 -0.07 -0.04 3.26 3.49 2jqoA14 HIS 105 HB3 0.21 -0.15 0.21 -0.04 3.20 3.43 2jqoA14 HIS 105 HD2 0.06 0.04 -0.02 -0.04 6.97 7.01 2jqoA14 HIS 105 HE1 -0.05 -0.13 0.05 -0.04 7.75 7.58 2jqoA14 HIS 106 H 0.30 0.23 0.05 -0.55 8.41 8.45 2jqoA14 HIS 106 HA 0.04 0.18 0.72 -0.75 4.63 4.82 2jqoA14 HIS 106 HB2 -0.01 -0.01 -0.04 -0.04 3.26 3.17 2jqoA14 HIS 106 HB3 -0.16 0.05 0.20 -0.04 3.20 3.26 2jqoA14 HIS 106 HD2 -0.12 0.04 0.10 -0.04 6.97 6.94 2jqoA14 HIS 106 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 2jqoA14 HIS 107 H 0.15 0.14 -0.07 -0.55 8.41 8.09 2jqoA14 HIS 107 HA -0.06 0.18 0.55 -0.75 4.63 4.54 2jqoA14 HIS 107 HB2 0.02 -0.01 -0.02 -0.04 3.26 3.22 2jqoA14 HIS 107 HB3 0.00 0.02 0.16 -0.04 3.20 3.34 2jqoA14 HIS 107 HD2 0.13 -0.17 -0.16 -0.04 6.97 6.73 2jqoA14 HIS 107 HE1 0.02 -0.01 0.03 -0.04 7.75 7.76 2jqoA14 HIS 108 H 0.08 -0.04 -0.04 -0.55 8.41 7.87 2jqoA14 HIS 108 HA 0.01 0.23 0.69 -0.75 4.63 4.80 2jqoA14 HIS 108 HB2 0.03 0.03 -0.20 -0.04 3.26 3.09 2jqoA14 HIS 108 HB3 0.07 0.23 0.03 -0.04 3.20 3.49 2jqoA14 HIS 108 HD2 0.07 0.06 0.07 -0.04 6.97 7.13 2jqoA14 HIS 108 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71