============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 16 1.000 15.600 60.625 83.217 -99.200 -91.000 HIS 17 0.900 16.119 67.879 79.614 -99.200 -91.000 TYR 19 0.840 24.638 62.527 81.184 -99.200 -91.000 HIS 25 0.900 10.775 56.837 72.785 -99.200 -91.000 PHE 34 1.000 22.057 53.358 84.260 -99.200 -91.000 PHE 45 1.000 27.502 58.948 96.370 -99.200 -91.000 HIS 58 0.900 24.723 41.888 84.293 -99.200 -91.000 PHE 73 1.000 13.005 61.634 87.756 -99.200 -91.000 PHE 76 1.000 18.472 58.430 87.116 -99.200 -91.000 TRP 85 1.040 19.748 51.812 102.748 -99.200 -91.000 TRP6 85 1.020 18.695 52.319 104.804 -99.200 -91.000 HIS 88 0.900 21.151 56.674 106.971 -99.200 -91.000 HIS 92 0.900 23.868 56.677 110.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xk4G1 LYS 4 HA 0.00 -0.03 0.15 -0.75 4.32 3.69 1xk4G1 LYS 4 HB2 0.00 0.00 0.04 -0.04 1.87 1.88 1xk4G1 LYS 4 HB3 0.00 -0.03 -0.10 -0.04 1.79 1.62 1xk4G1 LYS 4 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1xk4G1 LYS 4 HG3 0.00 0.01 0.00 -0.04 1.46 1.43 1xk4G1 LYS 4 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1xk4G1 LYS 4 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1xk4G1 LYS 4 HE2 0.00 -0.01 -0.11 -0.04 2.99 2.83 1xk4G1 LYS 4 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 1xk4G1 MET 5 H 0.00 0.14 0.07 -0.55 8.47 8.14 1xk4G1 MET 5 HA 0.01 -0.02 0.61 -0.75 4.52 4.36 1xk4G1 MET 5 HB2 0.00 0.03 0.13 -0.04 2.15 2.28 1xk4G1 MET 5 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 1xk4G1 MET 5 HG2 0.01 -0.11 0.02 -0.04 2.63 2.50 1xk4G1 MET 5 HG3 0.00 0.02 0.02 -0.04 2.56 2.56 1xk4G1 MET 5 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 1xk4G1 SER 6 H 0.01 0.02 0.17 -0.55 8.46 8.11 1xk4G1 SER 6 HA 0.01 0.27 0.42 -0.75 4.49 4.43 1xk4G1 SER 6 HB2 0.01 -0.06 0.19 -0.04 3.95 4.04 1xk4G1 SER 6 HB3 0.01 0.17 0.14 -0.04 3.93 4.21 1xk4G1 GLN 7 H 0.02 0.20 0.17 -0.55 8.47 8.31 1xk4G1 GLN 7 HA 0.02 0.15 0.43 -0.75 4.36 4.21 1xk4G1 GLN 7 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 1xk4G1 GLN 7 HB3 0.02 -0.05 0.14 -0.04 2.02 2.09 1xk4G1 GLN 7 HG2 0.03 -0.02 -0.14 -0.04 2.40 2.22 1xk4G1 GLN 7 HG3 0.02 0.03 0.05 -0.04 2.39 2.46 1xk4G1 GLN 7 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 1xk4G1 GLN 7 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 1xk4G1 LEU 8 H 0.02 0.10 -0.05 -0.55 8.37 7.90 1xk4G1 LEU 8 HA 0.03 0.12 0.36 -0.75 4.35 4.11 1xk4G1 LEU 8 HB2 0.02 0.04 0.10 -0.04 1.64 1.77 1xk4G1 LEU 8 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 1xk4G1 LEU 8 HG 0.03 -0.00 -0.14 -0.04 1.64 1.48 1xk4G1 LEU 8 HD13 0.03 0.00 0.04 -0.04 0.93 0.97 1xk4G1 LEU 8 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1xk4G1 GLU 9 H 0.02 0.02 -0.27 -0.55 8.60 7.83 1xk4G1 GLU 9 HA 0.02 0.06 0.46 -0.75 4.29 4.08 1xk4G1 GLU 9 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1xk4G1 GLU 9 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1xk4G1 GLU 9 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1xk4G1 GLU 9 HG3 0.01 -0.06 0.04 -0.04 2.34 2.30 1xk4G1 ARG 10 H 0.02 0.61 -0.25 -0.55 8.46 8.28 1xk4G1 ARG 10 HA 0.02 0.02 0.45 -0.75 4.34 4.07 1xk4G1 ARG 10 HB2 0.02 0.14 0.16 -0.04 1.90 2.18 1xk4G1 ARG 10 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 1xk4G1 ARG 10 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.59 1xk4G1 ARG 10 HG3 0.01 0.02 -0.10 -0.04 1.67 1.56 1xk4G1 ARG 10 HD2 0.01 0.05 -0.08 -0.04 3.22 3.17 1xk4G1 ARG 10 HD3 0.02 -0.03 -0.13 -0.04 3.22 3.04 1xk4G1 ASN 11 H 0.03 0.46 -0.17 -0.55 8.53 8.31 1xk4G1 ASN 11 HA 0.05 0.04 0.39 -0.75 4.76 4.48 1xk4G1 ASN 11 HB2 0.04 0.08 0.16 -0.04 2.88 3.13 1xk4G1 ASN 11 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 1xk4G1 ASN 11 HD21 0.03 -0.05 -0.09 -0.04 7.03 6.88 1xk4G1 ASN 11 HD22 0.04 -0.06 -0.03 -0.04 7.74 7.65 1xk4G1 ILE 12 H 0.05 0.49 -0.13 -0.55 8.25 8.11 1xk4G1 ILE 12 HA 0.10 0.01 0.51 -0.75 4.18 4.05 1xk4G1 ILE 12 HB 0.04 0.09 0.20 -0.04 1.89 2.19 1xk4G1 ILE 12 HG12 0.09 -0.03 0.04 -0.04 1.49 1.54 1xk4G1 ILE 12 HG13 0.06 0.01 0.04 -0.04 1.21 1.28 1xk4G1 ILE 12 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 1xk4G1 ILE 12 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 1xk4G1 GLU 13 H 0.04 0.62 -0.13 -0.55 8.60 8.58 1xk4G1 GLU 13 HA 0.02 -0.03 0.39 -0.75 4.29 3.91 1xk4G1 GLU 13 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 1xk4G1 GLU 13 HB3 0.02 0.13 0.17 -0.04 1.99 2.27 1xk4G1 GLU 13 HG2 0.02 0.02 -0.18 -0.04 2.34 2.15 1xk4G1 GLU 13 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 1xk4G1 THR 14 H 0.06 0.52 -0.26 -0.55 8.28 8.04 1xk4G1 THR 14 HA 0.07 0.02 0.57 -0.75 4.39 4.28 1xk4G1 THR 14 HB 0.07 0.19 0.19 -0.04 4.32 4.73 1xk4G1 THR 14 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.18 1xk4G1 ILE 15 H 0.13 0.46 -0.11 -0.55 8.25 8.18 1xk4G1 ILE 15 HA 0.25 0.03 0.51 -0.75 4.18 4.21 1xk4G1 ILE 15 HB 0.24 0.11 0.19 -0.04 1.89 2.40 1xk4G1 ILE 15 HG12 0.14 -0.04 0.03 -0.04 1.49 1.58 1xk4G1 ILE 15 HG13 0.12 0.24 0.13 -0.04 1.21 1.67 1xk4G1 ILE 15 HG23 0.41 -0.03 -0.11 -0.04 0.93 1.16 1xk4G1 ILE 15 HD13 0.10 -0.03 -0.03 -0.04 0.88 0.88 1xk4G1 ILE 16 H 0.15 0.70 0.03 -0.55 8.25 8.57 1xk4G1 ILE 16 HA 0.14 -0.02 0.54 -0.75 4.18 4.08 1xk4G1 ILE 16 HB -0.01 0.07 0.15 -0.04 1.89 2.06 1xk4G1 ILE 16 HG12 -0.67 -0.06 0.04 -0.04 1.49 0.76 1xk4G1 ILE 16 HG13 0.02 0.08 0.06 -0.04 1.21 1.33 1xk4G1 ILE 16 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.61 1xk4G1 ILE 16 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.63 1xk4G1 ASN 17 H 0.09 0.70 -0.12 -0.55 8.53 8.66 1xk4G1 ASN 17 HA 0.11 0.02 0.48 -0.75 4.76 4.61 1xk4G1 ASN 17 HB2 0.04 0.04 0.13 -0.04 2.88 3.04 1xk4G1 ASN 17 HB3 0.07 0.05 0.14 -0.04 2.79 3.01 1xk4G1 ASN 17 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.95 1xk4G1 ASN 17 HD22 0.06 0.04 -0.16 -0.04 7.74 7.63 1xk4G1 THR 18 H 0.16 0.61 -0.10 -0.55 8.28 8.40 1xk4G1 THR 18 HA 0.15 0.02 0.55 -0.75 4.39 4.35 1xk4G1 THR 18 HB 0.25 0.07 0.17 -0.04 4.32 4.77 1xk4G1 THR 18 HG23 0.23 -0.02 -0.08 -0.04 1.22 1.30 1xk4G1 PHE 19 H 0.36 0.58 -0.11 -0.55 8.34 8.61 1xk4G1 PHE 19 HA -0.12 -0.01 0.45 -0.75 4.62 4.18 1xk4G1 PHE 19 HB2 0.05 0.03 0.12 -0.04 3.15 3.31 1xk4G1 PHE 19 HB3 0.18 0.16 0.18 -0.04 3.06 3.53 1xk4G1 PHE 19 HD2 -0.58 0.04 -0.15 -0.04 7.28 6.55 1xk4G1 PHE 19 HE2 0.00 0.04 -0.23 -0.04 7.38 7.15 1xk4G1 PHE 19 HZ 0.09 0.05 -0.12 -0.04 7.32 7.29 1xk4G1 HIS 20 H 0.35 0.51 -0.19 -0.55 8.41 8.54 1xk4G1 HIS 20 HA 0.06 0.02 0.41 -0.75 4.63 4.37 1xk4G1 HIS 20 HB2 0.11 -0.01 0.12 -0.04 3.26 3.45 1xk4G1 HIS 20 HB3 0.06 0.14 0.19 -0.04 3.20 3.54 1xk4G1 HIS 20 HD2 -0.01 0.02 -0.12 -0.04 6.97 6.81 1xk4G1 HIS 20 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1xk4G1 GLN 21 H 0.06 0.54 -0.14 -0.55 8.47 8.38 1xk4G1 GLN 21 HA -0.20 -0.00 0.35 -0.75 4.36 3.76 1xk4G1 GLN 21 HB2 -0.10 -0.01 0.12 -0.04 2.15 2.12 1xk4G1 GLN 21 HB3 -0.12 0.19 0.19 -0.04 2.02 2.25 1xk4G1 GLN 21 HG2 -0.48 -0.04 -0.03 -0.04 2.40 1.81 1xk4G1 GLN 21 HG3 -1.11 0.00 -0.38 -0.04 2.39 0.86 1xk4G1 GLN 21 HE21 -0.20 -0.02 -0.00 -0.04 6.97 6.71 1xk4G1 GLN 21 HE22 -0.47 -0.01 -0.06 -0.04 7.69 7.11 1xk4G1 TYR 22 H -0.05 0.30 -0.38 -0.55 8.29 7.62 1xk4G1 TYR 22 HA -0.12 0.13 0.80 -0.75 4.56 4.62 1xk4G1 TYR 22 HB2 -0.21 0.06 0.08 -0.04 3.06 2.94 1xk4G1 TYR 22 HB3 -0.13 -0.10 0.06 -0.04 2.98 2.77 1xk4G1 TYR 22 HD2 -0.08 0.16 0.05 -0.04 7.15 7.25 1xk4G1 TYR 22 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 1xk4G1 SER 23 H -0.26 0.52 0.05 -0.55 8.46 8.22 1xk4G1 SER 23 HA -0.18 -0.06 0.31 -0.75 4.49 3.81 1xk4G1 SER 23 HB2 -0.19 -0.01 -0.30 -0.04 3.95 3.41 1xk4G1 SER 23 HB3 -0.83 -0.07 -0.16 -0.04 3.93 2.82 1xk4G1 VAL 24 H -0.26 0.39 -0.25 -0.55 8.24 7.56 1xk4G1 VAL 24 HA -0.09 0.05 0.46 -0.75 4.13 3.79 1xk4G1 VAL 24 HB -0.47 0.05 0.12 -0.04 2.12 1.78 1xk4G1 VAL 24 HG13 -0.32 0.02 -0.12 -0.04 0.97 0.51 1xk4G1 VAL 24 HG23 -0.07 -0.04 0.07 -0.04 0.95 0.87 1xk4G1 LYS 25 H -0.11 0.33 -0.46 -0.55 8.42 7.62 1xk4G1 LYS 25 HA -0.08 0.01 0.29 -0.75 4.32 3.79 1xk4G1 LYS 25 HB2 -0.04 0.10 0.13 -0.04 1.87 2.02 1xk4G1 LYS 25 HB3 -0.04 -0.11 0.02 -0.04 1.79 1.63 1xk4G1 LYS 25 HG2 -0.10 -0.06 0.07 -0.04 1.46 1.34 1xk4G1 LYS 25 HG3 -0.14 0.15 0.13 -0.04 1.46 1.55 1xk4G1 LYS 25 HD2 -0.02 -0.03 0.16 -0.04 1.69 1.77 1xk4G1 LYS 25 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 1xk4G1 LYS 25 HE2 -0.10 0.03 0.03 -0.04 2.99 2.91 1xk4G1 LYS 25 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 1xk4G1 LEU 26 H -0.04 0.42 -0.26 -0.55 8.37 7.94 1xk4G1 LEU 26 HA -0.03 0.08 0.66 -0.75 4.35 4.31 1xk4G1 LEU 26 HB2 -0.02 0.05 -0.48 -0.04 1.64 1.15 1xk4G1 LEU 26 HB3 -0.01 -0.10 -0.07 -0.04 1.64 1.43 1xk4G1 LEU 26 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 1xk4G1 LEU 26 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1xk4G1 LEU 26 HD23 -0.02 0.01 0.08 -0.04 0.89 0.92 1xk4G1 GLY 27 H -0.04 0.09 0.11 -0.55 8.43 8.04 1xk4G1 GLY 27 HA2 -0.08 -0.03 0.31 -0.51 4.01 3.70 1xk4G1 GLY 27 HA3 -0.00 0.03 0.46 -0.51 4.01 3.99 1xk4G1 HIS 28 H 0.10 0.04 0.15 -0.55 8.41 8.14 1xk4G1 HIS 28 HA 0.02 0.10 0.58 -0.75 4.63 4.57 1xk4G1 HIS 28 HB2 0.03 -0.04 0.08 -0.04 3.26 3.29 1xk4G1 HIS 28 HB3 0.04 -0.04 0.04 -0.04 3.20 3.19 1xk4G1 HIS 28 HD2 0.01 -0.02 0.05 -0.04 6.97 6.98 1xk4G1 HIS 28 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 1xk4G1 PRO 29 HA 0.00 0.37 0.24 -0.51 4.44 4.55 1xk4G1 PRO 29 HB2 0.06 -0.02 -0.00 -0.04 2.28 2.28 1xk4G1 PRO 29 HB3 0.01 0.10 0.08 -0.04 2.02 2.17 1xk4G1 PRO 29 HG2 0.07 -0.03 0.02 -0.04 2.03 2.05 1xk4G1 PRO 29 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1xk4G1 PRO 29 HD2 0.10 -0.02 0.22 -0.04 3.68 3.94 1xk4G1 PRO 29 HD3 0.00 0.25 0.27 -0.04 3.65 4.12 1xk4G1 ASP 30 H 0.14 0.01 -0.35 -0.55 8.40 7.65 1xk4G1 ASP 30 HA 0.26 0.23 0.80 -0.75 4.63 5.17 1xk4G1 ASP 30 HB2 0.13 0.02 -0.07 -0.04 2.71 2.75 1xk4G1 ASP 30 HB3 0.14 -0.04 0.03 -0.04 2.70 2.79 1xk4G1 THR 31 H 0.12 0.50 -0.21 -0.55 8.28 8.14 1xk4G1 THR 31 HA 0.33 0.18 0.73 -0.75 4.39 4.88 1xk4G1 THR 31 HB 0.10 -0.03 -0.23 -0.04 4.32 4.12 1xk4G1 THR 31 HG23 0.07 -0.05 -0.23 -0.04 1.22 0.97 1xk4G1 LEU 32 H 0.05 0.56 0.26 -0.55 8.37 8.69 1xk4G1 LEU 32 HA -0.12 0.19 0.72 -0.75 4.35 4.39 1xk4G1 LEU 32 HB2 0.03 -0.11 0.21 -0.04 1.64 1.73 1xk4G1 LEU 32 HB3 0.03 0.01 -0.04 -0.04 1.64 1.61 1xk4G1 LEU 32 HG -0.85 0.02 -0.09 -0.04 1.64 0.67 1xk4G1 LEU 32 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1xk4G1 LEU 32 HD23 -0.34 0.05 -0.18 -0.04 0.89 0.38 1xk4G1 ASN 33 H 0.00 0.26 0.18 -0.55 8.53 8.43 1xk4G1 ASN 33 HA 0.03 0.33 0.87 -0.75 4.76 5.23 1xk4G1 ASN 33 HB2 0.03 0.01 0.24 -0.04 2.88 3.12 1xk4G1 ASN 33 HB3 0.04 0.12 0.13 -0.04 2.79 3.03 1xk4G1 ASN 33 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1xk4G1 ASN 33 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1xk4G1 GLN 34 H 0.03 0.27 0.18 -0.55 8.47 8.40 1xk4G1 GLN 34 HA 0.09 0.10 0.28 -0.75 4.36 4.07 1xk4G1 GLN 34 HB2 0.02 0.09 0.12 -0.04 2.15 2.34 1xk4G1 GLN 34 HB3 0.03 -0.01 0.13 -0.04 2.02 2.13 1xk4G1 GLN 34 HG2 0.05 -0.01 -0.22 -0.04 2.40 2.18 1xk4G1 GLN 34 HG3 0.07 0.00 0.02 -0.04 2.39 2.44 1xk4G1 GLN 34 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 1xk4G1 GLN 34 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1xk4G1 GLY 35 H 0.03 0.09 -0.13 -0.55 8.43 7.89 1xk4G1 GLY 35 HA2 0.02 0.10 0.39 -0.51 4.01 4.01 1xk4G1 GLY 35 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 1xk4G1 GLU 36 H 0.03 0.03 -0.28 -0.55 8.60 7.84 1xk4G1 GLU 36 HA 0.03 0.11 0.54 -0.75 4.29 4.22 1xk4G1 GLU 36 HB2 0.00 -0.10 0.12 -0.04 2.09 2.07 1xk4G1 GLU 36 HB3 0.01 0.02 -0.10 -0.04 1.99 1.88 1xk4G1 GLU 36 HG2 0.03 0.17 0.09 -0.04 2.34 2.59 1xk4G1 GLU 36 HG3 0.02 -0.18 -0.00 -0.04 2.34 2.14 1xk4G1 PHE 37 H 0.14 0.64 -0.18 -0.55 8.34 8.39 1xk4G1 PHE 37 HA -0.09 0.03 0.49 -0.75 4.62 4.29 1xk4G1 PHE 37 HB2 -0.01 -0.01 -0.00 -0.04 3.15 3.09 1xk4G1 PHE 37 HB3 -0.01 0.09 0.07 -0.04 3.06 3.18 1xk4G1 PHE 37 HD2 0.08 0.02 -0.09 -0.04 7.28 7.25 1xk4G1 PHE 37 HE2 0.13 0.06 -0.04 -0.04 7.38 7.49 1xk4G1 PHE 37 HZ 0.06 0.01 -0.10 -0.04 7.32 7.24 1xk4G1 LYS 38 H 0.06 0.54 -0.17 -0.55 8.42 8.29 1xk4G1 LYS 38 HA -0.18 0.01 0.34 -0.75 4.32 3.74 1xk4G1 LYS 38 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 1xk4G1 LYS 38 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.67 1xk4G1 LYS 38 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.38 1xk4G1 LYS 38 HG3 0.11 0.18 0.04 -0.04 1.46 1.75 1xk4G1 LYS 38 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 1xk4G1 LYS 38 HD3 0.01 0.00 -0.02 -0.04 1.68 1.62 1xk4G1 LYS 38 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1xk4G1 LYS 38 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.92 1xk4G1 GLU 39 H -0.11 0.43 -0.23 -0.55 8.60 8.14 1xk4G1 GLU 39 HA -0.10 0.04 0.45 -0.75 4.29 3.93 1xk4G1 GLU 39 HB2 -0.02 0.17 0.21 -0.04 2.09 2.40 1xk4G1 GLU 39 HB3 -0.16 0.04 0.04 -0.04 1.99 1.87 1xk4G1 GLU 39 HG2 0.13 -0.02 0.00 -0.04 2.34 2.41 1xk4G1 GLU 39 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1xk4G1 LEU 40 H -0.54 0.52 -0.18 -0.55 8.37 7.62 1xk4G1 LEU 40 HA -0.98 0.01 0.37 -0.75 4.35 3.00 1xk4G1 LEU 40 HB2 -0.98 0.07 0.11 -0.04 1.64 0.80 1xk4G1 LEU 40 HB3 -0.43 0.07 0.15 -0.04 1.64 1.38 1xk4G1 LEU 40 HG -0.19 -0.03 -0.03 -0.04 1.64 1.35 1xk4G1 LEU 40 HD13 -0.08 0.00 -0.09 -0.04 0.93 0.72 1xk4G1 LEU 40 HD23 0.02 -0.02 -0.36 -0.04 0.89 0.49 1xk4G1 VAL 41 H -0.46 0.60 -0.11 -0.55 8.24 7.72 1xk4G1 VAL 41 HA -0.19 -0.03 0.40 -0.75 4.13 3.55 1xk4G1 VAL 41 HB -0.36 0.08 0.07 -0.04 2.12 1.87 1xk4G1 VAL 41 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 1xk4G1 VAL 41 HG23 -0.80 0.02 -0.01 -0.04 0.95 0.12 1xk4G1 ARG 42 H -0.18 0.60 -0.25 -0.55 8.46 8.08 1xk4G1 ARG 42 HA -0.07 0.01 0.22 -0.75 4.34 3.76 1xk4G1 ARG 42 HB2 -0.08 0.08 0.14 -0.04 1.90 2.00 1xk4G1 ARG 42 HB3 -0.04 -0.05 -0.04 -0.04 1.80 1.62 1xk4G1 ARG 42 HG2 -0.09 0.25 0.10 -0.04 1.67 1.89 1xk4G1 ARG 42 HG3 -0.05 -0.09 -0.02 -0.04 1.67 1.47 1xk4G1 ARG 42 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1xk4G1 ARG 42 HD3 -0.05 -0.02 -0.00 -0.04 3.22 3.11 1xk4G1 LYS 43 H -0.12 0.37 -0.30 -0.55 8.42 7.82 1xk4G1 LYS 43 HA -0.02 0.14 0.64 -0.75 4.32 4.32 1xk4G1 LYS 43 HB2 0.02 0.00 0.13 -0.04 1.87 1.98 1xk4G1 LYS 43 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 1xk4G1 LYS 43 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 1xk4G1 LYS 43 HG3 0.00 0.17 0.05 -0.04 1.46 1.65 1xk4G1 LYS 43 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.71 1xk4G1 LYS 43 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1xk4G1 LYS 43 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1xk4G1 LYS 43 HE3 0.19 0.00 -0.03 -0.04 2.99 3.11 1xk4G1 ASP 44 H -0.09 0.54 0.18 -0.55 8.40 8.49 1xk4G1 ASP 44 HA -0.02 0.13 0.68 -0.75 4.63 4.67 1xk4G1 ASP 44 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 1xk4G1 ASP 44 HB3 0.03 -0.05 0.12 -0.04 2.70 2.76 1xk4G1 LEU 45 H -0.07 0.42 -0.30 -0.55 8.37 7.87 1xk4G1 LEU 45 HA -0.10 0.10 0.84 -0.75 4.35 4.45 1xk4G1 LEU 45 HB2 -0.06 0.13 0.10 -0.04 1.64 1.77 1xk4G1 LEU 45 HB3 0.02 -0.16 0.14 -0.04 1.64 1.60 1xk4G1 LEU 45 HG -0.03 -0.00 -0.39 -0.04 1.64 1.18 1xk4G1 LEU 45 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1xk4G1 LEU 45 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 1xk4G1 GLN 46 H -0.04 0.31 -0.43 -0.55 8.47 7.77 1xk4G1 GLN 46 HA -0.01 0.15 0.22 -0.75 4.36 3.97 1xk4G1 GLN 46 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.16 1xk4G1 GLN 46 HB3 -0.02 0.33 0.16 -0.04 2.02 2.45 1xk4G1 GLN 46 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 1xk4G1 GLN 46 HG3 -0.00 -0.07 -0.16 -0.04 2.39 2.11 1xk4G1 GLN 46 HE21 -0.00 -0.09 0.05 -0.04 6.97 6.89 1xk4G1 GLN 46 HE22 -0.01 0.30 0.14 -0.04 7.69 8.08 1xk4G1 ASN 47 H -0.00 0.02 -0.37 -0.55 8.53 7.63 1xk4G1 ASN 47 HA 0.07 0.19 0.70 -0.75 4.76 4.96 1xk4G1 ASN 47 HB2 0.11 -0.04 0.05 -0.04 2.88 2.96 1xk4G1 ASN 47 HB3 0.13 0.03 -0.00 -0.04 2.79 2.92 1xk4G1 ASN 47 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.99 1xk4G1 ASN 47 HD22 -0.06 -0.00 -0.00 -0.04 7.74 7.63 1xk4G1 PHE 48 H 0.20 0.05 -0.05 -0.55 8.34 7.98 1xk4G1 PHE 48 HA -0.00 0.10 0.34 -0.75 4.62 4.30 1xk4G1 PHE 48 HB2 -0.00 -0.01 0.12 -0.04 3.15 3.21 1xk4G1 PHE 48 HB3 0.00 0.02 -0.01 -0.04 3.06 3.03 1xk4G1 PHE 48 HD2 0.00 -0.07 -0.07 -0.04 7.28 7.10 1xk4G1 PHE 48 HE2 0.01 0.01 -0.05 -0.04 7.38 7.30 1xk4G1 PHE 48 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 1xk4G1 LEU 49 H 0.11 0.56 -0.24 -0.55 8.37 8.25 1xk4G1 LEU 49 HA 0.06 0.13 0.83 -0.75 4.35 4.61 1xk4G1 LEU 49 HB2 0.02 0.25 0.04 -0.04 1.64 1.90 1xk4G1 LEU 49 HB3 0.02 -0.15 0.10 -0.04 1.64 1.58 1xk4G1 LEU 49 HG 0.09 -0.05 -0.20 -0.04 1.64 1.44 1xk4G1 LEU 49 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1xk4G1 LEU 49 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 1xk4G1 LYS 50 H 0.06 0.45 -0.56 -0.55 8.42 7.83 1xk4G1 LYS 50 HA 0.02 0.20 0.31 -0.75 4.32 4.10 1xk4G1 LYS 50 HB2 0.04 0.14 0.26 -0.04 1.87 2.27 1xk4G1 LYS 50 HB3 0.03 -0.07 0.14 -0.04 1.79 1.85 1xk4G1 LYS 50 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.16 1xk4G1 LYS 50 HG3 0.02 0.03 0.05 -0.04 1.46 1.52 1xk4G1 LYS 50 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 1xk4G1 LYS 50 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1xk4G1 LYS 50 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1xk4G1 LYS 50 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xk4G1 LYS 51 H 0.02 0.14 -0.12 -0.55 8.42 7.90 1xk4G1 LYS 51 HA 0.01 0.10 0.41 -0.75 4.32 4.09 1xk4G1 LYS 51 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 1xk4G1 LYS 51 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 1xk4G1 LYS 51 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.19 1xk4G1 LYS 51 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1xk4G1 LYS 51 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1xk4G1 LYS 51 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1xk4G1 LYS 51 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1xk4G1 LYS 51 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1xk4G1 GLU 52 H 0.02 0.08 -0.28 -0.55 8.60 7.88 1xk4G1 GLU 52 HA 0.02 0.02 0.34 -0.75 4.29 3.92 1xk4G1 GLU 52 HB2 0.03 0.09 0.02 -0.04 2.09 2.19 1xk4G1 GLU 52 HB3 0.04 -0.05 -0.08 -0.04 1.99 1.86 1xk4G1 GLU 52 HG2 0.05 0.02 -0.03 -0.04 2.34 2.34 1xk4G1 GLU 52 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.30 1xk4G1 ASN 53 H 0.01 0.75 -0.17 -0.55 8.53 8.58 1xk4G1 ASN 53 HA -0.01 -0.05 0.37 -0.75 4.76 4.31 1xk4G1 ASN 53 HB2 -0.00 0.22 0.04 -0.04 2.88 3.10 1xk4G1 ASN 53 HB3 -0.01 -0.04 -0.04 -0.04 2.79 2.65 1xk4G1 ASN 53 HD21 -0.05 0.16 -0.41 -0.04 7.03 6.69 1xk4G1 ASN 53 HD22 -0.01 0.08 -0.34 -0.04 7.74 7.43 1xk4G1 LYS 54 H 0.01 0.40 -0.54 -0.55 8.42 7.74 1xk4G1 LYS 54 HA 0.00 0.07 0.48 -0.75 4.32 4.11 1xk4G1 LYS 54 HB2 0.01 0.19 0.12 -0.04 1.87 2.15 1xk4G1 LYS 54 HB3 0.00 -0.10 0.11 -0.04 1.79 1.76 1xk4G1 LYS 54 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 1xk4G1 LYS 54 HG3 0.01 0.21 0.06 -0.04 1.46 1.70 1xk4G1 LYS 54 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1xk4G1 LYS 54 HD3 0.01 -0.06 0.03 -0.04 1.68 1.61 1xk4G1 LYS 54 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.93 1xk4G1 LYS 54 HE3 0.01 0.07 -0.05 -0.04 2.99 2.98 1xk4G1 ASN 55 H 0.00 0.52 -0.38 -0.55 8.53 8.13 1xk4G1 ASN 55 HA -0.00 0.14 0.92 -0.75 4.76 5.06 1xk4G1 ASN 55 HB2 0.01 0.11 -0.08 -0.04 2.88 2.88 1xk4G1 ASN 55 HB3 0.01 0.00 0.18 -0.04 2.79 2.95 1xk4G1 ASN 55 HD21 0.02 0.01 -0.01 -0.04 7.03 7.02 1xk4G1 ASN 55 HD22 0.02 0.08 -0.00 -0.04 7.74 7.80 1xk4G1 GLU 56 H -0.01 0.25 0.07 -0.55 8.60 8.37 1xk4G1 GLU 56 HA -0.01 0.12 0.38 -0.75 4.29 4.02 1xk4G1 GLU 56 HB2 -0.01 0.11 0.11 -0.04 2.09 2.25 1xk4G1 GLU 56 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 1xk4G1 GLU 56 HG2 -0.02 -0.03 -0.15 -0.04 2.34 2.11 1xk4G1 GLU 56 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1xk4G1 LYS 57 H -0.04 0.11 -0.22 -0.55 8.42 7.71 1xk4G1 LYS 57 HA -0.18 0.08 0.49 -0.75 4.32 3.96 1xk4G1 LYS 57 HB2 -0.06 0.01 0.04 -0.04 1.87 1.82 1xk4G1 LYS 57 HB3 -0.21 0.04 -0.00 -0.04 1.79 1.59 1xk4G1 LYS 57 HG2 -0.07 0.03 0.00 -0.04 1.46 1.37 1xk4G1 LYS 57 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.33 1xk4G1 LYS 57 HD2 -0.00 0.01 0.00 -0.04 1.69 1.67 1xk4G1 LYS 57 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1xk4G1 LYS 57 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1xk4G1 LYS 57 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 1xk4G1 VAL 58 H -0.03 0.21 -0.19 -0.55 8.24 7.68 1xk4G1 VAL 58 HA 0.08 0.04 0.52 -0.75 4.13 4.02 1xk4G1 VAL 58 HB 0.03 0.34 0.21 -0.04 2.12 2.65 1xk4G1 VAL 58 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.90 1xk4G1 VAL 58 HG23 0.05 -0.02 0.05 -0.04 0.95 0.98 1xk4G1 ILE 59 H 0.01 0.45 -0.12 -0.55 8.25 8.04 1xk4G1 ILE 59 HA 0.13 0.02 0.42 -0.75 4.18 3.98 1xk4G1 ILE 59 HB 0.03 0.12 0.11 -0.04 1.89 2.12 1xk4G1 ILE 59 HG12 0.01 0.28 -0.03 -0.04 1.49 1.70 1xk4G1 ILE 59 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.09 1xk4G1 ILE 59 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 1xk4G1 ILE 59 HD13 0.01 -0.04 -0.29 -0.04 0.88 0.52 1xk4G1 GLU 60 H -0.03 0.53 -0.13 -0.55 8.60 8.43 1xk4G1 GLU 60 HA 0.04 -0.02 0.44 -0.75 4.29 4.01 1xk4G1 GLU 60 HB2 -0.21 0.13 0.17 -0.04 2.09 2.13 1xk4G1 GLU 60 HB3 -0.06 -0.04 -0.00 -0.04 1.99 1.84 1xk4G1 GLU 60 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 1xk4G1 GLU 60 HG3 -0.02 0.20 0.09 -0.04 2.34 2.57 1xk4G1 HIS 61 H -0.14 0.51 -0.22 -0.55 8.41 8.01 1xk4G1 HIS 61 HA 0.01 0.01 0.46 -0.75 4.63 4.36 1xk4G1 HIS 61 HB2 0.03 0.14 0.14 -0.04 3.26 3.53 1xk4G1 HIS 61 HB3 0.01 -0.04 0.00 -0.04 3.20 3.13 1xk4G1 HIS 61 HD2 0.02 -0.06 -0.07 -0.04 6.97 6.81 1xk4G1 HIS 61 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 1xk4G1 ILE 62 H 0.13 0.52 -0.18 -0.55 8.25 8.17 1xk4G1 ILE 62 HA 0.08 0.03 0.45 -0.75 4.18 3.97 1xk4G1 ILE 62 HB 0.24 0.16 0.18 -0.04 1.89 2.43 1xk4G1 ILE 62 HG12 0.10 -0.04 0.01 -0.04 1.49 1.51 1xk4G1 ILE 62 HG13 0.12 0.21 0.06 -0.04 1.21 1.56 1xk4G1 ILE 62 HG23 0.20 -0.02 -0.13 -0.04 0.93 0.94 1xk4G1 ILE 62 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 1xk4G1 MET 63 H 0.04 0.57 -0.11 -0.55 8.47 8.43 1xk4G1 MET 63 HA -0.49 0.00 0.37 -0.75 4.52 3.65 1xk4G1 MET 63 HB2 -0.70 -0.01 0.03 -0.04 2.15 1.43 1xk4G1 MET 63 HB3 -0.11 0.14 0.10 -0.04 2.03 2.13 1xk4G1 MET 63 HG2 -0.14 0.02 -0.38 -0.04 2.63 2.09 1xk4G1 MET 63 HG3 -0.35 -0.08 -0.10 -0.04 2.56 1.99 1xk4G1 MET 63 HE3 -0.06 0.03 -0.33 -0.04 2.10 1.71 1xk4G1 GLU 64 H -0.00 0.50 -0.21 -0.55 8.60 8.34 1xk4G1 GLU 64 HA -0.03 -0.05 0.36 -0.75 4.29 3.82 1xk4G1 GLU 64 HB2 0.07 0.10 0.16 -0.04 2.09 2.37 1xk4G1 GLU 64 HB3 0.03 -0.02 0.02 -0.04 1.99 1.97 1xk4G1 GLU 64 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1xk4G1 GLU 64 HG3 0.02 0.13 0.09 -0.04 2.34 2.53 1xk4G1 ASP 65 H 0.01 0.55 -0.23 -0.55 8.40 8.18 1xk4G1 ASP 65 HA -0.01 0.04 0.42 -0.75 4.63 4.32 1xk4G1 ASP 65 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 1xk4G1 ASP 65 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 1xk4G1 LEU 66 H -0.06 0.44 -0.23 -0.55 8.37 7.96 1xk4G1 LEU 66 HA -0.04 0.06 0.45 -0.75 4.35 4.07 1xk4G1 LEU 66 HB2 -0.14 0.06 0.06 -0.04 1.64 1.58 1xk4G1 LEU 66 HB3 -0.05 -0.09 0.01 -0.04 1.64 1.46 1xk4G1 LEU 66 HG -0.03 0.14 0.01 -0.04 1.64 1.72 1xk4G1 LEU 66 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 1xk4G1 LEU 66 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1xk4G1 ASP 67 H -0.05 0.40 -0.55 -0.55 8.40 7.65 1xk4G1 ASP 67 HA -0.03 -0.06 0.32 -0.75 4.63 4.10 1xk4G1 ASP 67 HB2 -0.07 0.09 -0.01 -0.04 2.71 2.68 1xk4G1 ASP 67 HB3 -0.04 0.19 0.23 -0.04 2.70 3.04 1xk4G1 THR 68 H -0.02 0.32 0.36 -0.55 8.28 8.39 1xk4G1 THR 68 HA -0.02 0.19 0.16 -0.75 4.39 3.97 1xk4G1 THR 68 HB -0.02 0.00 0.11 -0.04 4.32 4.37 1xk4G1 THR 68 HG23 -0.02 0.08 0.04 -0.04 1.22 1.28 1xk4G1 ASN 69 H -0.01 -0.01 -0.11 -0.55 8.53 7.85 1xk4G1 ASN 69 HA -0.01 0.32 1.04 -0.75 4.76 5.35 1xk4G1 ASN 69 HB2 -0.01 0.06 0.16 -0.04 2.88 3.05 1xk4G1 ASN 69 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1xk4G1 ASN 69 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1xk4G1 ASN 69 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 1xk4G1 ALA 70 H -0.01 0.37 -0.32 -0.55 8.40 7.89 1xk4G1 ALA 70 HA -0.01 0.08 0.35 -0.75 4.34 4.00 1xk4G1 ALA 70 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.34 1xk4G1 ASP 71 H -0.01 -0.01 -0.18 -0.55 8.40 7.65 1xk4G1 ASP 71 HA -0.00 0.33 1.03 -0.75 4.63 5.24 1xk4G1 ASP 71 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 1xk4G1 ASP 71 HB3 -0.01 0.12 -0.03 -0.04 2.70 2.73 1xk4G1 LYS 72 H -0.01 0.08 -0.13 -0.55 8.42 7.81 1xk4G1 LYS 72 HA -0.01 0.02 0.25 -0.75 4.32 3.83 1xk4G1 LYS 72 HB2 0.01 0.20 0.07 -0.04 1.87 2.12 1xk4G1 LYS 72 HB3 0.01 -0.09 0.19 -0.04 1.79 1.86 1xk4G1 LYS 72 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 1xk4G1 LYS 72 HG3 0.00 0.03 -0.39 -0.04 1.46 1.06 1xk4G1 LYS 72 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1xk4G1 LYS 72 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 1xk4G1 LYS 72 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xk4G1 LYS 72 HE3 0.01 0.06 -0.05 -0.04 2.99 2.98 1xk4G1 GLN 73 H -0.01 0.13 -0.18 -0.55 8.47 7.87 1xk4G1 GLN 73 HA 0.01 0.29 0.78 -0.75 4.36 4.69 1xk4G1 GLN 73 HB2 0.00 -0.10 -0.24 -0.04 2.15 1.77 1xk4G1 GLN 73 HB3 0.04 -0.01 -0.23 -0.04 2.02 1.78 1xk4G1 GLN 73 HG2 0.06 -0.01 -0.17 -0.04 2.40 2.24 1xk4G1 GLN 73 HG3 0.02 0.08 -0.64 -0.04 2.39 1.80 1xk4G1 GLN 73 HE21 -0.13 -0.04 -0.04 -0.04 6.97 6.72 1xk4G1 GLN 73 HE22 0.00 0.30 -0.04 -0.04 7.69 7.90 1xk4G1 LEU 74 H 0.03 0.70 0.27 -0.55 8.37 8.82 1xk4G1 LEU 74 HA 0.04 0.09 0.89 -0.75 4.35 4.62 1xk4G1 LEU 74 HB2 0.12 -0.03 0.20 -0.04 1.64 1.89 1xk4G1 LEU 74 HB3 0.20 0.05 0.03 -0.04 1.64 1.88 1xk4G1 LEU 74 HG -0.19 0.01 -0.12 -0.04 1.64 1.30 1xk4G1 LEU 74 HD13 -0.21 0.00 -0.06 -0.04 0.93 0.62 1xk4G1 LEU 74 HD23 -0.08 0.06 -0.22 -0.04 0.89 0.61 1xk4G1 SER 75 H 0.08 0.11 0.17 -0.55 8.46 8.28 1xk4G1 SER 75 HA 0.23 0.28 0.74 -0.75 4.49 4.99 1xk4G1 SER 75 HB2 0.09 0.01 0.18 -0.04 3.95 4.19 1xk4G1 SER 75 HB3 0.06 0.12 0.13 -0.04 3.93 4.20 1xk4G1 PHE 76 H 0.10 0.30 0.20 -0.55 8.34 8.40 1xk4G1 PHE 76 HA -0.58 0.12 0.55 -0.75 4.62 3.96 1xk4G1 PHE 76 HB2 -0.85 0.12 0.14 -0.04 3.15 2.52 1xk4G1 PHE 76 HB3 -0.25 -0.01 0.12 -0.04 3.06 2.88 1xk4G1 PHE 76 HD2 -0.75 0.01 -0.09 -0.04 7.28 6.41 1xk4G1 PHE 76 HE2 0.02 0.05 -0.10 -0.04 7.38 7.31 1xk4G1 PHE 76 HZ 0.04 0.01 -0.05 -0.04 7.32 7.27 1xk4G1 GLU 77 H 0.08 0.11 -0.08 -0.55 8.60 8.16 1xk4G1 GLU 77 HA -0.02 0.11 0.40 -0.75 4.29 4.02 1xk4G1 GLU 77 HB2 0.03 -0.06 0.07 -0.04 2.09 2.08 1xk4G1 GLU 77 HB3 0.00 0.08 -0.02 -0.04 1.99 2.02 1xk4G1 GLU 77 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 1xk4G1 GLU 77 HG3 0.07 0.04 0.04 -0.04 2.34 2.44 1xk4G1 GLU 78 H 0.02 0.01 -0.29 -0.55 8.60 7.80 1xk4G1 GLU 78 HA -0.02 0.14 0.56 -0.75 4.29 4.21 1xk4G1 GLU 78 HB2 0.06 -0.06 0.18 -0.04 2.09 2.23 1xk4G1 GLU 78 HB3 0.00 0.25 0.09 -0.04 1.99 2.30 1xk4G1 GLU 78 HG2 -0.01 0.09 0.20 -0.04 2.34 2.58 1xk4G1 GLU 78 HG3 0.01 -0.09 0.10 -0.04 2.34 2.32 1xk4G1 PHE 79 H 0.12 0.48 -0.13 -0.55 8.34 8.26 1xk4G1 PHE 79 HA 0.01 0.02 0.40 -0.75 4.62 4.30 1xk4G1 PHE 79 HB2 0.24 0.01 0.04 -0.04 3.15 3.40 1xk4G1 PHE 79 HB3 -0.22 0.09 0.16 -0.04 3.06 3.03 1xk4G1 PHE 79 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1xk4G1 PHE 79 HE2 0.20 0.03 -0.06 -0.04 7.38 7.50 1xk4G1 PHE 79 HZ 0.15 0.03 -0.08 -0.04 7.32 7.38 1xk4G1 ILE 80 H -0.30 0.49 -0.25 -0.55 8.25 7.64 1xk4G1 ILE 80 HA -0.43 0.01 0.33 -0.75 4.18 3.34 1xk4G1 ILE 80 HB -0.86 0.08 0.09 -0.04 1.89 1.16 1xk4G1 ILE 80 HG12 -0.13 -0.07 0.12 -0.04 1.49 1.37 1xk4G1 ILE 80 HG13 -0.17 -0.01 0.05 -0.04 1.21 1.04 1xk4G1 ILE 80 HG23 -0.16 0.05 -0.05 -0.04 0.93 0.74 1xk4G1 ILE 80 HD13 0.06 0.00 -0.01 -0.04 0.88 0.90 1xk4G1 MET 81 H -0.15 0.36 -0.34 -0.55 8.47 7.79 1xk4G1 MET 81 HA -0.09 0.04 0.64 -0.75 4.52 4.34 1xk4G1 MET 81 HB2 -0.08 0.30 0.19 -0.04 2.15 2.52 1xk4G1 MET 81 HB3 -0.07 -0.01 -0.05 -0.04 2.03 1.86 1xk4G1 MET 81 HG2 -0.07 0.02 0.09 -0.04 2.63 2.64 1xk4G1 MET 81 HG3 -0.05 0.03 0.08 -0.04 2.56 2.58 1xk4G1 MET 81 HE3 -0.05 0.00 0.02 -0.04 2.10 2.03 1xk4G1 LEU 82 H -0.18 0.35 -0.13 -0.55 8.37 7.87 1xk4G1 LEU 82 HA -0.06 0.05 0.55 -0.75 4.35 4.14 1xk4G1 LEU 82 HB2 -0.05 0.01 0.11 -0.04 1.64 1.66 1xk4G1 LEU 82 HB3 -0.36 0.22 0.13 -0.04 1.64 1.59 1xk4G1 LEU 82 HG -0.07 -0.03 -0.22 -0.04 1.64 1.27 1xk4G1 LEU 82 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 1xk4G1 LEU 82 HD23 0.18 0.00 -0.06 -0.04 0.89 0.97 1xk4G1 MET 83 H -0.31 0.28 -0.25 -0.55 8.47 7.65 1xk4G1 MET 83 HA -0.09 0.03 0.33 -0.75 4.52 4.04 1xk4G1 MET 83 HB2 -0.15 0.14 0.17 -0.04 2.15 2.27 1xk4G1 MET 83 HB3 -0.04 -0.03 0.04 -0.04 2.03 1.97 1xk4G1 MET 83 HG2 -0.68 0.08 -0.01 -0.04 2.63 1.98 1xk4G1 MET 83 HG3 -0.06 -0.02 -0.00 -0.04 2.56 2.44 1xk4G1 MET 83 HE3 -0.29 0.01 -0.14 -0.04 2.10 1.64 1xk4G1 ALA 84 H -0.09 0.47 -0.19 -0.55 8.40 8.05 1xk4G1 ALA 84 HA 0.02 0.01 0.38 -0.75 4.34 3.99 1xk4G1 ALA 84 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 1xk4G1 ARG 85 H -0.02 0.47 -0.18 -0.55 8.46 8.18 1xk4G1 ARG 85 HA 0.08 0.02 0.42 -0.75 4.34 4.11 1xk4G1 ARG 85 HB2 0.01 0.07 0.18 -0.04 1.90 2.11 1xk4G1 ARG 85 HB3 0.05 -0.04 -0.03 -0.04 1.80 1.74 1xk4G1 ARG 85 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.59 1xk4G1 ARG 85 HG3 -0.04 0.15 0.09 -0.04 1.67 1.83 1xk4G1 ARG 85 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1xk4G1 ARG 85 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1xk4G1 LEU 86 H 0.04 0.65 -0.06 -0.55 8.37 8.45 1xk4G1 LEU 86 HA 0.04 0.03 0.62 -0.75 4.35 4.28 1xk4G1 LEU 86 HB2 0.09 0.18 0.18 -0.04 1.64 2.04 1xk4G1 LEU 86 HB3 0.25 -0.02 -0.05 -0.04 1.64 1.77 1xk4G1 LEU 86 HG 0.25 -0.04 -0.01 -0.04 1.64 1.80 1xk4G1 LEU 86 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 1xk4G1 LEU 86 HD23 0.10 0.00 -0.07 -0.04 0.89 0.88 1xk4G1 THR 87 H 0.09 0.65 -0.08 -0.55 8.28 8.39 1xk4G1 THR 87 HA 0.10 -0.00 0.53 -0.75 4.39 4.27 1xk4G1 THR 87 HB 0.10 0.11 0.15 -0.04 4.32 4.64 1xk4G1 THR 87 HG23 0.07 -0.03 -0.02 -0.04 1.22 1.20 1xk4G1 TRP 88 H 0.25 0.54 -0.15 -0.55 7.97 8.06 1xk4G1 TRP 88 HA -0.04 -0.00 0.44 -0.75 4.62 4.26 1xk4G1 TRP 88 HB2 -0.05 -0.00 0.13 -0.04 3.23 3.27 1xk4G1 TRP 88 HB3 -0.03 0.14 0.21 -0.04 3.23 3.51 1xk4G1 TRP 88 HD1 -0.02 0.04 -0.10 -0.04 7.22 7.10 1xk4G1 TRP 88 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 1xk4G1 TRP 88 HE3 -0.13 -0.00 0.03 -0.04 7.59 7.44 1xk4G1 TRP 88 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1xk4G1 TRP 88 HZ3 -0.12 -0.01 -0.01 -0.04 7.13 6.96 1xk4G1 TRP 88 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 1xk4G1 ALA 89 H 0.13 0.55 -0.10 -0.55 8.40 8.43 1xk4G1 ALA 89 HA -0.18 -0.00 0.45 -0.75 4.34 3.85 1xk4G1 ALA 89 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 1xk4G1 SER 90 H -0.16 0.63 -0.13 -0.55 8.46 8.25 1xk4G1 SER 90 HA -0.29 0.03 0.52 -0.75 4.49 3.99 1xk4G1 SER 90 HB2 -0.44 0.02 0.13 -0.04 3.95 3.62 1xk4G1 SER 90 HB3 -0.07 0.08 0.17 -0.04 3.93 4.07 1xk4G1 HIS 91 H -0.09 0.61 -0.06 -0.55 8.41 8.32 1xk4G1 HIS 91 HA -0.26 -0.01 0.45 -0.75 4.63 4.06 1xk4G1 HIS 91 HB2 -0.18 -0.03 0.13 -0.04 3.26 3.13 1xk4G1 HIS 91 HB3 -0.41 0.15 0.23 -0.04 3.20 3.13 1xk4G1 HIS 91 HD2 -0.20 -0.02 0.01 -0.04 6.97 6.72 1xk4G1 HIS 91 HE1 -0.33 -0.02 -0.05 -0.04 7.75 7.31 1xk4G1 GLU 92 H -0.50 0.56 -0.17 -0.55 8.60 7.94 1xk4G1 GLU 92 HA -0.58 -0.02 0.45 -0.75 4.29 3.38 1xk4G1 GLU 92 HB2 -0.42 0.10 0.15 -0.04 2.09 1.89 1xk4G1 GLU 92 HB3 -0.30 -0.05 0.04 -0.04 1.99 1.65 1xk4G1 GLU 92 HG2 -1.73 0.18 0.03 -0.04 2.34 0.78 1xk4G1 GLU 92 HG3 -0.60 -0.06 -0.00 -0.04 2.34 1.64 1xk4G1 LYS 93 H -0.26 0.42 -0.23 -0.55 8.42 7.80 1xk4G1 LYS 93 HA -0.13 0.03 0.43 -0.75 4.32 3.90 1xk4G1 LYS 93 HB2 -0.18 0.13 0.20 -0.04 1.87 1.98 1xk4G1 LYS 93 HB3 -0.14 0.01 0.05 -0.04 1.79 1.67 1xk4G1 LYS 93 HG2 -0.09 0.02 0.11 -0.04 1.46 1.46 1xk4G1 LYS 93 HG3 -0.10 -0.05 0.05 -0.04 1.46 1.32 1xk4G1 LYS 93 HD2 -0.14 -0.02 0.01 -0.04 1.69 1.50 1xk4G1 LYS 93 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 1xk4G1 LYS 93 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1xk4G1 LYS 93 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 1xk4G1 MET 94 H -0.21 0.30 -0.32 -0.55 8.47 7.69 1xk4G1 MET 94 HA -0.05 0.03 0.50 -0.75 4.52 4.24 1xk4G1 MET 94 HB2 -0.12 0.09 0.10 -0.04 2.15 2.18 1xk4G1 MET 94 HB3 0.01 -0.09 0.07 -0.04 2.03 1.98 1xk4G1 MET 94 HG2 -0.04 -0.06 0.00 -0.04 2.63 2.49 1xk4G1 MET 94 HG3 -0.10 0.32 0.06 -0.04 2.56 2.80 1xk4G1 MET 94 HE3 -0.06 0.01 0.03 -0.04 2.10 2.04 1xk4G1 HIS 95 H -0.16 0.22 -0.37 -0.55 8.41 7.55 1xk4G1 HIS 95 HA -0.14 0.12 0.61 -0.75 4.63 4.47 1xk4G1 HIS 95 HB2 -0.31 0.08 0.12 -0.04 3.26 3.12 1xk4G1 HIS 95 HB3 -0.17 -0.07 0.07 -0.04 3.20 2.99 1xk4G1 HIS 95 HD2 -0.24 -0.06 -0.49 -0.04 6.97 6.13 1xk4G1 HIS 95 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.63