============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 8 0.840 14.686 57.595 121.877 -99.200 -91.000 TRP 14 1.040 2.445 56.062 126.951 -99.200 -91.000 TRP6 14 1.020 3.494 57.237 128.714 -99.200 -91.000 PHE 22 1.000 -1.652 64.759 132.723 -99.200 -91.000 TYR 31 0.840 19.949 66.076 125.194 -99.200 -91.000 PHE 34 1.000 19.935 60.843 120.515 -99.200 -91.000 HIS 36 0.900 22.608 58.883 130.585 -99.200 -91.000 TYR 38 0.840 26.410 58.727 120.324 -99.200 -91.000 PHE 39 1.000 27.888 59.836 126.133 -99.200 -91.000 PHE 53 1.000 19.417 55.478 119.800 -99.200 -91.000 PHE 54 1.000 24.347 61.777 118.134 -99.200 -91.000 TYR 57 0.840 15.251 56.669 116.715 -99.200 -91.000 HIS 61 0.900 16.466 64.411 121.075 -99.200 -91.000 TYR 62 0.840 11.498 70.077 117.785 -99.200 -91.000 PHE 71 1.000 26.869 64.980 124.162 -99.200 -91.000 TYR 75 0.840 34.277 59.013 116.149 -99.200 -91.000 HIS 79 0.900 36.747 60.352 119.697 -99.200 -91.000 HIS 81 0.900 37.699 57.977 130.292 -99.200 -91.000 PHE 85 1.000 31.214 67.757 124.867 -99.200 -91.000 TYR 87 0.840 34.881 61.588 133.074 -99.200 -91.000 PHE 89 1.000 24.013 63.513 129.187 -99.200 -91.000 TYR 94 0.840 19.099 66.099 131.143 -99.200 -91.000 HIS 95 0.900 20.021 68.197 138.460 -99.200 -91.000 TYR 101 0.840 -2.904 61.974 136.351 -99.200 -91.000 PHE 103 1.000 7.886 59.567 139.721 -99.200 -91.000 PHE 109 1.000 5.278 53.501 128.347 -99.200 -91.000 TYR 117 0.840 19.066 51.408 128.660 -99.200 -91.000 HIS 125 0.900 23.606 56.995 134.320 -99.200 -91.000 TYR 131 0.840 4.370 71.711 142.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4bC1 LYS 16 HA -0.12 0.06 0.23 -0.75 4.32 3.73 2j4bC1 LYS 16 HB2 -0.03 0.04 -0.03 -0.04 1.87 1.81 2j4bC1 LYS 16 HB3 -0.05 0.07 0.07 -0.04 1.79 1.84 2j4bC1 LYS 16 HG2 -0.03 0.04 0.09 -0.04 1.46 1.53 2j4bC1 LYS 16 HG3 -0.02 -0.26 0.13 -0.04 1.46 1.27 2j4bC1 LYS 16 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2j4bC1 LYS 16 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 2j4bC1 LYS 16 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 2j4bC1 LYS 16 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 2j4bC1 ASP 17 H -0.03 0.21 0.16 -0.55 8.40 8.18 2j4bC1 ASP 17 HA 0.01 0.13 0.70 -0.75 4.63 4.72 2j4bC1 ASP 17 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 2j4bC1 ASP 17 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 2j4bC1 GLN 18 H -0.05 0.16 0.03 -0.55 8.47 8.06 2j4bC1 GLN 18 HA -0.03 0.12 0.52 -0.75 4.36 4.22 2j4bC1 GLN 18 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 2j4bC1 GLN 18 HB3 -0.11 0.02 0.10 -0.04 2.02 1.99 2j4bC1 GLN 18 HG2 -0.06 -0.04 -0.14 -0.04 2.40 2.12 2j4bC1 GLN 18 HG3 -0.02 0.03 0.04 -0.04 2.39 2.40 2j4bC1 GLN 18 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 2j4bC1 GLN 18 HE22 -0.01 0.02 0.03 -0.04 7.69 7.68 2j4bC1 MET 19 H -0.19 0.20 -0.25 -0.55 8.47 7.69 2j4bC1 MET 19 HA -0.30 0.02 0.31 -0.75 4.52 3.80 2j4bC1 MET 19 HB2 -0.33 0.11 0.06 -0.04 2.15 1.95 2j4bC1 MET 19 HB3 -0.45 0.04 -0.04 -0.04 2.03 1.54 2j4bC1 MET 19 HG2 -1.42 -0.03 0.00 -0.04 2.63 1.14 2j4bC1 MET 19 HG3 -0.53 -0.03 0.01 -0.04 2.56 1.97 2j4bC1 MET 19 HE3 -0.22 0.02 -0.00 -0.04 2.10 1.86 2j4bC1 GLU 20 H -0.08 0.35 -0.24 -0.55 8.60 8.08 2j4bC1 GLU 20 HA 0.18 0.05 0.42 -0.75 4.29 4.18 2j4bC1 GLU 20 HB2 0.17 0.07 0.14 -0.04 2.09 2.43 2j4bC1 GLU 20 HB3 0.10 0.02 0.17 -0.04 1.99 2.23 2j4bC1 GLU 20 HG2 0.21 0.01 -0.23 -0.04 2.34 2.29 2j4bC1 GLU 20 HG3 0.32 -0.05 0.05 -0.04 2.34 2.62 2j4bC1 THR 21 H 0.04 0.55 -0.21 -0.55 8.28 8.11 2j4bC1 THR 21 HA 0.09 0.01 0.43 -0.75 4.39 4.17 2j4bC1 THR 21 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 2j4bC1 THR 21 HG23 0.02 0.14 0.19 -0.04 1.22 1.53 2j4bC1 SER 22 H 0.04 0.59 -0.14 -0.55 8.46 8.41 2j4bC1 SER 22 HA 0.08 0.03 0.44 -0.75 4.49 4.29 2j4bC1 SER 22 HB2 0.14 0.10 0.10 -0.04 3.95 4.25 2j4bC1 SER 22 HB3 0.15 -0.13 0.04 -0.04 3.93 3.95 2j4bC1 TYR 23 H 0.22 0.59 -0.14 -0.55 8.29 8.40 2j4bC1 TYR 23 HA 0.10 0.02 0.40 -0.75 4.56 4.32 2j4bC1 TYR 23 HB2 0.14 0.03 0.08 -0.04 3.06 3.27 2j4bC1 TYR 23 HB3 0.08 0.09 0.23 -0.04 2.98 3.34 2j4bC1 TYR 23 HD2 -0.15 -0.00 -0.07 -0.04 7.15 6.89 2j4bC1 TYR 23 HE2 -0.14 0.07 -0.01 -0.04 6.85 6.73 2j4bC1 VAL 24 H 0.19 0.71 0.10 -0.55 8.24 8.69 2j4bC1 VAL 24 HA -0.13 -0.01 0.37 -0.75 4.13 3.60 2j4bC1 VAL 24 HB 0.09 0.06 0.14 -0.04 2.12 2.36 2j4bC1 VAL 24 HG13 0.11 0.01 -0.07 -0.04 0.97 0.97 2j4bC1 VAL 24 HG23 0.15 -0.01 0.03 -0.04 0.95 1.07 2j4bC1 SER 25 H 0.08 0.46 -0.51 -0.55 8.46 7.94 2j4bC1 SER 25 HA 0.12 -0.02 0.52 -0.75 4.49 4.35 2j4bC1 SER 25 HB2 0.08 0.54 0.24 -0.04 3.95 4.77 2j4bC1 SER 25 HB3 0.13 0.06 0.13 -0.04 3.93 4.22 2j4bC1 LEU 26 H 0.08 0.57 -0.01 -0.55 8.37 8.46 2j4bC1 LEU 26 HA 0.02 0.00 0.52 -0.75 4.35 4.14 2j4bC1 LEU 26 HB2 0.11 0.04 0.15 -0.04 1.64 1.90 2j4bC1 LEU 26 HB3 -0.04 0.14 0.18 -0.04 1.64 1.87 2j4bC1 LEU 26 HG 0.03 -0.04 -0.13 -0.04 1.64 1.46 2j4bC1 LEU 26 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.81 2j4bC1 LEU 26 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 2j4bC1 LYS 27 H -0.16 0.57 -0.12 -0.55 8.42 8.16 2j4bC1 LYS 27 HA -0.11 0.01 0.33 -0.75 4.32 3.80 2j4bC1 LYS 27 HB2 -0.51 0.01 0.03 -0.04 1.87 1.35 2j4bC1 LYS 27 HB3 -0.17 0.06 0.13 -0.04 1.79 1.76 2j4bC1 LYS 27 HG2 -0.05 -0.01 -0.20 -0.04 1.46 1.15 2j4bC1 LYS 27 HG3 -0.13 -0.02 0.01 -0.04 1.46 1.29 2j4bC1 LYS 27 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2j4bC1 LYS 27 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 2j4bC1 LYS 27 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2j4bC1 LYS 27 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2j4bC1 THR 28 H 0.04 0.56 -0.14 -0.55 8.28 8.18 2j4bC1 THR 28 HA 0.03 0.01 0.40 -0.75 4.39 4.08 2j4bC1 THR 28 HB 0.08 -0.05 0.02 -0.04 4.32 4.33 2j4bC1 THR 28 HG23 0.06 0.08 0.08 -0.04 1.22 1.40 2j4bC1 TRP 29 H 0.25 0.42 -0.17 -0.55 7.97 7.92 2j4bC1 TRP 29 HA -0.01 0.01 0.36 -0.75 4.62 4.23 2j4bC1 TRP 29 HB2 0.07 0.03 0.12 -0.04 3.23 3.41 2j4bC1 TRP 29 HB3 -0.38 0.11 0.15 -0.04 3.23 3.06 2j4bC1 TRP 29 HD1 0.11 -0.01 0.01 -0.04 7.22 7.29 2j4bC1 TRP 29 HE1 0.09 -0.04 -0.03 -0.04 10.20 10.18 2j4bC1 TRP 29 HE3 -0.67 0.11 -0.03 -0.04 7.59 6.96 2j4bC1 TRP 29 HZ2 -0.03 -0.06 -0.09 -0.04 7.44 7.23 2j4bC1 TRP 29 HZ3 -0.30 -0.02 -0.08 -0.04 7.13 6.69 2j4bC1 TRP 29 HH2 -0.12 -0.10 -0.36 -0.04 7.19 6.57 2j4bC1 ILE 30 H 0.03 0.54 -0.21 -0.55 8.25 8.06 2j4bC1 ILE 30 HA -0.63 -0.05 0.20 -0.75 4.18 2.95 2j4bC1 ILE 30 HB -0.07 0.12 0.07 -0.04 1.89 1.97 2j4bC1 ILE 30 HG12 -0.11 -0.11 -0.07 -0.04 1.49 1.17 2j4bC1 ILE 30 HG13 0.16 0.13 0.03 -0.04 1.21 1.50 2j4bC1 ILE 30 HG23 -0.10 -0.04 -0.17 -0.04 0.93 0.58 2j4bC1 ILE 30 HD13 0.05 -0.03 -0.21 -0.04 0.88 0.64 2j4bC1 GLU 31 H -0.08 0.52 -0.16 -0.55 8.60 8.35 2j4bC1 GLU 31 HA -0.07 -0.05 0.49 -0.75 4.29 3.91 2j4bC1 GLU 31 HB2 -0.03 0.17 0.17 -0.04 2.09 2.36 2j4bC1 GLU 31 HB3 -0.03 -0.09 0.05 -0.04 1.99 1.88 2j4bC1 GLU 31 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.27 2j4bC1 GLU 31 HG3 -0.03 0.08 0.09 -0.04 2.34 2.44 2j4bC1 ASP 32 H -0.12 0.47 -0.39 -0.55 8.40 7.80 2j4bC1 ASP 32 HA -0.08 0.08 0.76 -0.75 4.63 4.63 2j4bC1 ASP 32 HB2 -0.05 0.06 0.21 -0.04 2.71 2.89 2j4bC1 ASP 32 HB3 -0.03 -0.11 0.15 -0.04 2.70 2.67 2j4bC1 SER 33 H -0.19 0.46 -0.28 -0.55 8.46 7.91 2j4bC1 SER 33 HA -0.17 0.07 0.62 -0.75 4.49 4.25 2j4bC1 SER 33 HB2 -0.33 -0.16 0.07 -0.04 3.95 3.50 2j4bC1 SER 33 HB3 -0.77 0.17 -0.17 -0.04 3.93 3.11 2j4bC1 LEU 34 H 0.03 0.11 0.12 -0.55 8.37 8.09 2j4bC1 LEU 34 HA -0.06 0.11 0.37 -0.75 4.35 4.01 2j4bC1 LEU 34 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 2j4bC1 LEU 34 HB3 0.01 -0.06 0.14 -0.04 1.64 1.69 2j4bC1 LEU 34 HG -0.26 -0.39 0.02 -0.04 1.64 0.96 2j4bC1 LEU 34 HD13 -0.08 0.03 0.09 -0.04 0.93 0.94 2j4bC1 LEU 34 HD23 -0.31 0.03 0.02 -0.04 0.89 0.59 2j4bC1 ASP 35 H -0.10 0.19 0.25 -0.55 8.40 8.19 2j4bC1 ASP 35 HA -0.09 0.17 0.49 -0.75 4.63 4.44 2j4bC1 ASP 35 HB2 -0.10 -0.04 0.18 -0.04 2.71 2.71 2j4bC1 ASP 35 HB3 -0.08 0.03 0.08 -0.04 2.70 2.68 2j4bC1 LEU 36 H -0.26 0.07 -0.18 -0.55 8.37 7.45 2j4bC1 LEU 36 HA -0.22 0.12 0.45 -0.75 4.35 3.95 2j4bC1 LEU 36 HB2 -0.35 0.04 0.09 -0.04 1.64 1.38 2j4bC1 LEU 36 HB3 -0.78 -0.05 0.03 -0.04 1.64 0.80 2j4bC1 LEU 36 HG -1.16 -0.01 -0.26 -0.04 1.64 0.17 2j4bC1 LEU 36 HD13 -0.17 0.01 0.08 -0.04 0.93 0.81 2j4bC1 LEU 36 HD23 -0.43 0.01 -0.01 -0.04 0.89 0.41 2j4bC1 PHE 37 H -0.25 0.32 -0.37 -0.55 8.34 7.49 2j4bC1 PHE 37 HA 0.02 0.13 0.95 -0.75 4.62 4.97 2j4bC1 PHE 37 HB2 -0.05 0.10 0.01 -0.04 3.15 3.17 2j4bC1 PHE 37 HB3 0.04 -0.01 0.06 -0.04 3.06 3.11 2j4bC1 PHE 37 HD2 0.05 0.02 -0.03 -0.04 7.28 7.28 2j4bC1 PHE 37 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.24 2j4bC1 PHE 37 HZ -0.49 0.03 -0.04 -0.04 7.32 6.78 2j4bC1 LYS 38 H -0.03 0.60 0.11 -0.55 8.42 8.54 2j4bC1 LYS 38 HA -0.08 0.07 0.48 -0.75 4.32 4.03 2j4bC1 LYS 38 HB2 -0.09 0.24 -0.03 -0.04 1.87 1.94 2j4bC1 LYS 38 HB3 -0.06 -0.08 0.14 -0.04 1.79 1.75 2j4bC1 LYS 38 HG2 -0.04 -0.11 -0.12 -0.04 1.46 1.14 2j4bC1 LYS 38 HG3 -0.09 0.14 -0.01 -0.04 1.46 1.45 2j4bC1 LYS 38 HD2 -0.06 -0.11 0.03 -0.04 1.69 1.52 2j4bC1 LYS 38 HD3 -0.05 -0.06 0.00 -0.04 1.68 1.54 2j4bC1 LYS 38 HE2 -0.08 -0.03 0.20 -0.04 2.99 3.04 2j4bC1 LYS 38 HE3 -0.10 0.12 0.11 -0.04 2.99 3.08 2j4bC1 ASN 39 H -0.03 0.50 -0.15 -0.55 8.53 8.31 2j4bC1 ASN 39 HA 0.00 0.04 0.44 -0.75 4.76 4.49 2j4bC1 ASN 39 HB2 -0.02 0.05 0.02 -0.04 2.88 2.90 2j4bC1 ASN 39 HB3 0.00 -0.01 -0.05 -0.04 2.79 2.69 2j4bC1 ASN 39 HD21 -0.05 -0.05 -0.00 -0.04 7.03 6.88 2j4bC1 ASN 39 HD22 -0.05 -0.02 0.03 -0.04 7.74 7.65 2j4bC1 ASP 40 H 0.08 0.19 -0.48 -0.55 8.40 7.64 2j4bC1 ASP 40 HA 0.09 0.18 0.56 -0.75 4.63 4.71 2j4bC1 ASP 40 HB2 0.17 0.05 0.16 -0.04 2.71 3.05 2j4bC1 ASP 40 HB3 0.15 -0.02 0.10 -0.04 2.70 2.88 2j4bC1 LEU 41 H 0.06 0.26 -0.26 -0.55 8.37 7.88 2j4bC1 LEU 41 HA 0.11 0.15 0.73 -0.75 4.35 4.59 2j4bC1 LEU 41 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 2j4bC1 LEU 41 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.64 2j4bC1 LEU 41 HG 0.10 0.01 -0.08 -0.04 1.64 1.62 2j4bC1 LEU 41 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.64 2j4bC1 LEU 41 HD23 0.19 0.04 -0.09 -0.04 0.89 0.99 2j4bC1 LEU 42 H 0.04 0.51 0.09 -0.55 8.37 8.46 2j4bC1 LEU 42 HA 0.05 0.02 0.46 -0.75 4.35 4.13 2j4bC1 LEU 42 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 2j4bC1 LEU 42 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.60 2j4bC1 LEU 42 HG -0.01 0.07 0.06 -0.04 1.64 1.72 2j4bC1 LEU 42 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2j4bC1 LEU 42 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2j4bC1 PRO 43 HA 0.18 0.01 0.42 -0.51 4.44 4.54 2j4bC1 PRO 43 HB2 0.17 0.06 -0.08 -0.04 2.28 2.39 2j4bC1 PRO 43 HB3 0.19 0.00 0.12 -0.04 2.02 2.29 2j4bC1 PRO 43 HG2 0.11 0.12 0.05 -0.04 2.03 2.26 2j4bC1 PRO 43 HG3 0.10 -0.01 0.08 -0.04 2.03 2.16 2j4bC1 PRO 43 HD2 0.10 0.06 -0.72 -0.04 3.68 3.08 2j4bC1 PRO 43 HD3 0.08 0.15 0.01 -0.04 3.65 3.85 2j4bC1 LEU 44 H 0.13 0.43 -0.75 -0.55 8.37 7.63 2j4bC1 LEU 44 HA 0.13 0.09 0.46 -0.75 4.35 4.28 2j4bC1 LEU 44 HB2 0.13 0.04 0.02 -0.04 1.64 1.79 2j4bC1 LEU 44 HB3 0.11 0.10 0.03 -0.04 1.64 1.84 2j4bC1 LEU 44 HG 0.11 -0.01 -0.01 -0.04 1.64 1.69 2j4bC1 LEU 44 HD13 0.11 -0.00 -0.05 -0.04 0.93 0.95 2j4bC1 LEU 44 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.84 2j4bC1 LEU 45 H 0.15 0.49 -0.07 -0.55 8.37 8.40 2j4bC1 LEU 45 HA 0.22 0.03 0.38 -0.75 4.35 4.22 2j4bC1 LEU 45 HB2 0.22 0.14 0.16 -0.04 1.64 2.13 2j4bC1 LEU 45 HB3 0.32 -0.03 -0.04 -0.04 1.64 1.85 2j4bC1 LEU 45 HG 0.04 0.06 0.09 -0.04 1.64 1.79 2j4bC1 LEU 45 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 2j4bC1 LEU 45 HD23 -0.20 -0.02 -0.10 -0.04 0.89 0.53 2j4bC1 TYR 46 H 0.28 0.22 -0.16 -0.55 8.29 8.08 2j4bC1 TYR 46 HA -0.34 0.02 0.34 -0.75 4.56 3.84 2j4bC1 TYR 46 HB2 -0.07 -0.01 0.08 -0.04 3.06 3.02 2j4bC1 TYR 46 HB3 -0.03 0.16 0.10 -0.04 2.98 3.17 2j4bC1 TYR 46 HD2 -0.35 0.05 -0.02 -0.04 7.15 6.79 2j4bC1 TYR 46 HE2 0.21 0.00 -0.04 -0.04 6.85 6.98 2j4bC1 PRO 47 HA -0.18 0.01 0.35 -0.51 4.44 4.11 2j4bC1 PRO 47 HB2 -0.08 0.07 -0.10 -0.04 2.28 2.12 2j4bC1 PRO 47 HB3 -0.95 0.03 0.05 -0.04 2.02 1.11 2j4bC1 PRO 47 HG2 -0.07 0.09 -0.00 -0.04 2.03 2.01 2j4bC1 PRO 47 HG3 -0.61 0.08 0.00 -0.04 2.03 1.46 2j4bC1 PRO 47 HD2 0.07 0.04 -0.28 -0.04 3.68 3.47 2j4bC1 PRO 47 HD3 -0.13 0.10 0.09 -0.04 3.65 3.67 2j4bC1 LEU 48 H 0.10 0.41 -0.44 -0.55 8.37 7.89 2j4bC1 LEU 48 HA 0.16 0.01 0.42 -0.75 4.35 4.19 2j4bC1 LEU 48 HB2 0.16 0.05 0.07 -0.04 1.64 1.88 2j4bC1 LEU 48 HB3 0.29 0.14 0.15 -0.04 1.64 2.18 2j4bC1 LEU 48 HG 0.44 -0.03 -0.24 -0.04 1.64 1.77 2j4bC1 LEU 48 HD13 0.23 -0.03 -0.01 -0.04 0.93 1.07 2j4bC1 LEU 48 HD23 0.24 -0.01 -0.07 -0.04 0.89 1.01 2j4bC1 PHE 49 H 0.32 0.77 -0.05 -0.55 8.34 8.83 2j4bC1 PHE 49 HA -0.03 -0.05 0.43 -0.75 4.62 4.22 2j4bC1 PHE 49 HB2 0.13 0.03 0.10 -0.04 3.15 3.37 2j4bC1 PHE 49 HB3 -0.20 0.23 0.27 -0.04 3.06 3.32 2j4bC1 PHE 49 HD2 -0.49 -0.02 -0.07 -0.04 7.28 6.66 2j4bC1 PHE 49 HE2 -0.70 -0.01 -0.11 -0.04 7.38 6.52 2j4bC1 PHE 49 HZ -1.25 0.06 -0.04 -0.04 7.32 6.06 2j4bC1 ILE 50 H -0.24 0.60 -0.02 -0.55 8.25 8.04 2j4bC1 ILE 50 HA -0.69 -0.02 0.30 -0.75 4.18 3.01 2j4bC1 ILE 50 HB -0.91 0.12 0.08 -0.04 1.89 1.14 2j4bC1 ILE 50 HG12 -0.91 0.14 0.01 -0.04 1.49 0.69 2j4bC1 ILE 50 HG13 -1.23 -0.03 -0.05 -0.04 1.21 -0.14 2j4bC1 ILE 50 HG23 -2.13 -0.01 -0.12 -0.04 0.93 -1.37 2j4bC1 ILE 50 HD13 -0.35 -0.02 -0.05 -0.04 0.88 0.41 2j4bC1 HIS 51 H -0.10 0.59 -0.30 -0.55 8.41 8.06 2j4bC1 HIS 51 HA -0.17 0.01 0.38 -0.75 4.63 4.10 2j4bC1 HIS 51 HB2 0.01 0.17 0.17 -0.04 3.26 3.57 2j4bC1 HIS 51 HB3 0.05 -0.09 -0.02 -0.04 3.20 3.10 2j4bC1 HIS 51 HD2 -0.20 -0.07 0.03 -0.04 6.97 6.68 2j4bC1 HIS 51 HE1 -0.19 0.07 0.01 -0.04 7.75 7.59 2j4bC1 ILE 52 H -0.00 0.62 -0.11 -0.55 8.25 8.21 2j4bC1 ILE 52 HA -0.03 -0.02 0.50 -0.75 4.18 3.88 2j4bC1 ILE 52 HB -0.30 0.22 0.16 -0.04 1.89 1.93 2j4bC1 ILE 52 HG12 -0.28 -0.14 0.01 -0.04 1.49 1.03 2j4bC1 ILE 52 HG13 0.20 0.07 0.04 -0.04 1.21 1.47 2j4bC1 ILE 52 HG23 -1.03 -0.04 -0.19 -0.04 0.93 -0.36 2j4bC1 ILE 52 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.78 2j4bC1 TYR 53 H -0.16 0.52 -0.21 -0.55 8.29 7.89 2j4bC1 TYR 53 HA -0.13 -0.02 0.49 -0.75 4.56 4.15 2j4bC1 TYR 53 HB2 -0.29 0.03 0.05 -0.04 3.06 2.81 2j4bC1 TYR 53 HB3 -0.47 0.26 0.18 -0.04 2.98 2.91 2j4bC1 TYR 53 HD2 -0.12 0.01 -0.02 -0.04 7.15 6.98 2j4bC1 TYR 53 HE2 -0.01 -0.00 -0.16 -0.04 6.85 6.64 2j4bC1 PHE 54 H -0.17 0.59 -0.01 -0.55 8.34 8.20 2j4bC1 PHE 54 HA -0.29 0.01 0.45 -0.75 4.62 4.05 2j4bC1 PHE 54 HB2 -0.13 0.13 0.12 -0.04 3.15 3.22 2j4bC1 PHE 54 HB3 -0.13 -0.04 -0.04 -0.04 3.06 2.82 2j4bC1 PHE 54 HD2 -0.27 -0.01 -0.07 -0.04 7.28 6.89 2j4bC1 PHE 54 HE2 -0.13 0.02 -0.01 -0.04 7.38 7.22 2j4bC1 PHE 54 HZ -0.27 -0.08 0.02 -0.04 7.32 6.95 2j4bC1 ASP 55 H 0.06 0.56 -0.20 -0.55 8.40 8.27 2j4bC1 ASP 55 HA 0.04 0.03 0.48 -0.75 4.63 4.43 2j4bC1 ASP 55 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 2j4bC1 ASP 55 HB3 0.03 -0.07 0.01 -0.04 2.70 2.63 2j4bC1 LEU 56 H -0.09 0.57 -0.18 -0.55 8.37 8.13 2j4bC1 LEU 56 HA -0.07 0.00 0.54 -0.75 4.35 4.07 2j4bC1 LEU 56 HB2 -0.09 0.15 0.22 -0.04 1.64 1.88 2j4bC1 LEU 56 HB3 -0.05 0.00 0.04 -0.04 1.64 1.59 2j4bC1 LEU 56 HG -0.20 0.21 0.11 -0.04 1.64 1.71 2j4bC1 LEU 56 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.57 2j4bC1 LEU 56 HD23 -0.10 -0.04 0.03 -0.04 0.89 0.74 2j4bC1 ILE 57 H -0.12 0.56 -0.21 -0.55 8.25 7.92 2j4bC1 ILE 57 HA -0.08 -0.02 0.27 -0.75 4.18 3.59 2j4bC1 ILE 57 HB -0.14 0.16 0.08 -0.04 1.89 1.95 2j4bC1 ILE 57 HG12 -0.23 -0.05 -0.07 -0.04 1.49 1.09 2j4bC1 ILE 57 HG13 -0.44 0.32 0.07 -0.04 1.21 1.12 2j4bC1 ILE 57 HG23 -0.11 0.00 -0.48 -0.04 0.93 0.31 2j4bC1 ILE 57 HD13 -0.52 -0.04 -0.15 -0.04 0.88 0.13 2j4bC1 GLN 58 H -0.04 0.73 -0.14 -0.55 8.47 8.46 2j4bC1 GLN 58 HA -0.04 -0.05 0.38 -0.75 4.36 3.89 2j4bC1 GLN 58 HB2 -0.03 0.11 0.10 -0.04 2.15 2.29 2j4bC1 GLN 58 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 2j4bC1 GLN 58 HG2 0.00 0.01 0.00 -0.04 2.40 2.38 2j4bC1 GLN 58 HG3 -0.00 -0.03 0.10 -0.04 2.39 2.42 2j4bC1 GLN 58 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 2j4bC1 GLN 58 HE22 0.01 -0.00 0.05 -0.04 7.69 7.71 2j4bC1 GLN 59 H -0.03 0.35 -0.51 -0.55 8.47 7.73 2j4bC1 GLN 59 HA -0.01 0.16 0.86 -0.75 4.36 4.61 2j4bC1 GLN 59 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 2j4bC1 GLN 59 HB3 -0.02 -0.06 0.20 -0.04 2.02 2.09 2j4bC1 GLN 59 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.30 2j4bC1 GLN 59 HG3 -0.02 0.33 0.07 -0.04 2.39 2.73 2j4bC1 GLN 59 HE21 -0.06 -0.08 -0.06 -0.04 6.97 6.74 2j4bC1 GLN 59 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.59 2j4bC1 ASN 60 H -0.03 0.56 -0.41 -0.55 8.53 8.10 2j4bC1 ASN 60 HA -0.03 0.04 0.37 -0.75 4.76 4.39 2j4bC1 ASN 60 HB2 -0.02 0.18 -0.02 -0.04 2.88 2.99 2j4bC1 ASN 60 HB3 -0.02 -0.10 0.20 -0.04 2.79 2.84 2j4bC1 ASN 60 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.91 2j4bC1 ASN 60 HD22 -0.01 0.05 -0.16 -0.04 7.74 7.57 2j4bC1 LYS 61 H -0.03 0.38 -0.48 -0.55 8.42 7.74 2j4bC1 LYS 61 HA -0.01 0.07 0.73 -0.75 4.32 4.36 2j4bC1 LYS 61 HB2 -0.03 0.16 0.18 -0.04 1.87 2.14 2j4bC1 LYS 61 HB3 -0.02 -0.17 0.16 -0.04 1.79 1.72 2j4bC1 LYS 61 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 2j4bC1 LYS 61 HG3 -0.02 0.01 0.02 -0.04 1.46 1.44 2j4bC1 LYS 61 HD2 -0.02 0.19 0.01 -0.04 1.69 1.83 2j4bC1 LYS 61 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2j4bC1 LYS 61 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 2j4bC1 LYS 61 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 2j4bC1 THR 62 H -0.01 0.42 -0.06 -0.55 8.28 8.08 2j4bC1 THR 62 HA -0.01 0.14 0.22 -0.75 4.39 3.99 2j4bC1 THR 62 HB -0.02 -0.10 0.19 -0.04 4.32 4.34 2j4bC1 THR 62 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 2j4bC1 ASP 63 H -0.00 0.19 0.07 -0.55 8.40 8.11 2j4bC1 ASP 63 HA 0.02 0.08 0.30 -0.75 4.63 4.28 2j4bC1 ASP 63 HB2 0.01 -0.00 0.08 -0.04 2.71 2.75 2j4bC1 ASP 63 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 2j4bC1 GLU 64 H 0.02 0.08 -0.65 -0.55 8.60 7.51 2j4bC1 GLU 64 HA 0.07 0.08 0.49 -0.75 4.29 4.16 2j4bC1 GLU 64 HB2 0.01 0.16 0.02 -0.04 2.09 2.24 2j4bC1 GLU 64 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 2j4bC1 GLU 64 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 2j4bC1 GLU 64 HG3 0.02 -0.13 -0.09 -0.04 2.34 2.11 2j4bC1 ALA 65 H 0.05 0.43 -0.01 -0.55 8.40 8.32 2j4bC1 ALA 65 HA 0.16 0.04 0.65 -0.75 4.34 4.44 2j4bC1 ALA 65 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2j4bC1 LYS 66 H 0.14 0.85 0.08 -0.55 8.42 8.94 2j4bC1 LYS 66 HA 0.31 0.07 0.42 -0.75 4.32 4.37 2j4bC1 LYS 66 HB2 0.09 0.04 -0.02 -0.04 1.87 1.93 2j4bC1 LYS 66 HB3 0.08 0.03 -0.03 -0.04 1.79 1.83 2j4bC1 LYS 66 HG2 0.09 -0.02 0.00 -0.04 1.46 1.50 2j4bC1 LYS 66 HG3 0.14 0.07 0.02 -0.04 1.46 1.64 2j4bC1 LYS 66 HD2 -0.07 -0.04 -0.06 -0.04 1.69 1.47 2j4bC1 LYS 66 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 2j4bC1 LYS 66 HE2 -0.16 -0.04 -0.02 -0.04 2.99 2.73 2j4bC1 LYS 66 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2j4bC1 GLU 67 H 0.15 0.32 -0.45 -0.55 8.60 8.08 2j4bC1 GLU 67 HA 0.10 0.05 0.50 -0.75 4.29 4.19 2j4bC1 GLU 67 HB2 0.08 0.12 0.15 -0.04 2.09 2.40 2j4bC1 GLU 67 HB3 0.13 0.07 0.17 -0.04 1.99 2.32 2j4bC1 GLU 67 HG2 0.09 -0.02 -0.25 -0.04 2.34 2.12 2j4bC1 GLU 67 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 2j4bC1 PHE 68 H 0.31 0.46 -0.09 -0.55 8.34 8.48 2j4bC1 PHE 68 HA 0.17 -0.02 0.39 -0.75 4.62 4.40 2j4bC1 PHE 68 HB2 0.09 0.03 0.16 -0.04 3.15 3.39 2j4bC1 PHE 68 HB3 0.10 0.12 0.19 -0.04 3.06 3.43 2j4bC1 PHE 68 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.15 2j4bC1 PHE 68 HE2 -0.51 0.05 -0.01 -0.04 7.38 6.87 2j4bC1 PHE 68 HZ -0.78 -0.00 -0.03 -0.04 7.32 6.46 2j4bC1 PHE 69 H 0.40 0.58 -0.28 -0.55 8.34 8.49 2j4bC1 PHE 69 HA -0.11 -0.01 0.29 -0.75 4.62 4.04 2j4bC1 PHE 69 HB2 -0.27 0.14 0.08 -0.04 3.15 3.06 2j4bC1 PHE 69 HB3 -0.00 0.06 0.08 -0.04 3.06 3.16 2j4bC1 PHE 69 HD2 -0.91 0.01 -0.15 -0.04 7.28 6.19 2j4bC1 PHE 69 HE2 -0.17 -0.04 -0.09 -0.04 7.38 7.03 2j4bC1 PHE 69 HZ 0.17 0.08 -0.03 -0.04 7.32 7.49 2j4bC1 GLU 70 H 0.24 0.45 -0.15 -0.55 8.60 8.60 2j4bC1 GLU 70 HA 0.11 -0.04 0.31 -0.75 4.29 3.92 2j4bC1 GLU 70 HB2 0.07 0.15 0.18 -0.04 2.09 2.45 2j4bC1 GLU 70 HB3 0.03 -0.07 -0.01 -0.04 1.99 1.91 2j4bC1 GLU 70 HG2 0.17 0.22 0.14 -0.04 2.34 2.82 2j4bC1 GLU 70 HG3 0.08 -0.06 0.04 -0.04 2.34 2.36 2j4bC1 LYS 71 H -0.07 0.43 -0.33 -0.55 8.42 7.89 2j4bC1 LYS 71 HA -0.22 0.01 0.33 -0.75 4.32 3.68 2j4bC1 LYS 71 HB2 -0.20 0.07 0.08 -0.04 1.87 1.78 2j4bC1 LYS 71 HB3 -0.73 0.03 0.11 -0.04 1.79 1.15 2j4bC1 LYS 71 HG2 -0.63 -0.01 -0.02 -0.04 1.46 0.76 2j4bC1 LYS 71 HG3 -0.26 -0.03 0.02 -0.04 1.46 1.16 2j4bC1 LYS 71 HD2 -0.79 0.00 -0.03 -0.04 1.69 0.83 2j4bC1 LYS 71 HD3 -0.29 -0.03 -0.03 -0.04 1.68 1.29 2j4bC1 LYS 71 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.84 2j4bC1 LYS 71 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 2j4bC1 TYR 72 H -0.19 0.53 -0.02 -0.55 8.29 8.06 2j4bC1 TYR 72 HA -0.20 0.12 0.67 -0.75 4.56 4.41 2j4bC1 TYR 72 HB2 -0.35 0.10 0.05 -0.04 3.06 2.82 2j4bC1 TYR 72 HB3 -0.15 -0.06 0.12 -0.04 2.98 2.85 2j4bC1 TYR 72 HD2 -0.47 0.10 0.02 -0.04 7.15 6.77 2j4bC1 TYR 72 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.86 2j4bC1 ARG 73 H -0.21 0.46 -0.24 -0.55 8.46 7.92 2j4bC1 ARG 73 HA -0.71 0.03 0.49 -0.75 4.34 3.40 2j4bC1 ARG 73 HB2 -0.31 -0.11 0.02 -0.04 1.90 1.45 2j4bC1 ARG 73 HB3 -0.45 0.21 0.02 -0.04 1.80 1.54 2j4bC1 ARG 73 HG2 -0.11 0.25 0.04 -0.04 1.67 1.80 2j4bC1 ARG 73 HG3 -0.11 -0.07 -0.24 -0.04 1.67 1.21 2j4bC1 ARG 73 HD2 0.14 -0.01 -0.14 -0.04 3.22 3.17 2j4bC1 ARG 73 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 2j4bC1 GLY 74 H -0.21 0.26 -0.24 -0.55 8.43 7.70 2j4bC1 GLY 74 HA2 -0.18 0.05 0.36 -0.51 4.01 3.73 2j4bC1 GLY 74 HA3 -0.17 0.06 0.26 -0.51 4.01 3.65 2j4bC1 ASP 75 H -0.39 0.30 -0.61 -0.55 8.40 7.15 2j4bC1 ASP 75 HA -0.34 0.07 0.37 -0.75 4.63 3.97 2j4bC1 ASP 75 HB2 -0.66 0.19 0.02 -0.04 2.71 2.21 2j4bC1 ASP 75 HB3 -0.36 -0.05 0.10 -0.04 2.70 2.34 2j4bC1 HIS 76 H -0.39 0.29 -0.57 -0.55 8.41 7.20 2j4bC1 HIS 76 HA -0.22 0.14 0.89 -0.75 4.63 4.68 2j4bC1 HIS 76 HB2 -0.24 0.05 0.05 -0.04 3.26 3.09 2j4bC1 HIS 76 HB3 -0.18 -0.03 -0.03 -0.04 3.20 2.91 2j4bC1 HIS 76 HD2 0.01 0.01 -0.08 -0.04 6.97 6.86 2j4bC1 HIS 76 HE1 -0.86 0.01 -0.08 -0.04 7.75 6.78 2j4bC1 TYR 77 H 0.09 0.20 0.16 -0.55 8.29 8.18 2j4bC1 TYR 77 HA -0.02 0.17 0.82 -0.75 4.56 4.78 2j4bC1 TYR 77 HB2 -0.01 0.03 0.05 -0.04 3.06 3.09 2j4bC1 TYR 77 HB3 -0.02 -0.03 0.08 -0.04 2.98 2.96 2j4bC1 TYR 77 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 2j4bC1 TYR 77 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 2j4bC1 ASN 78 H 0.10 0.19 0.17 -0.55 8.53 8.45 2j4bC1 ASN 78 HA 0.02 0.03 0.35 -0.75 4.76 4.40 2j4bC1 ASN 78 HB2 0.03 0.21 0.05 -0.04 2.88 3.13 2j4bC1 ASN 78 HB3 0.01 -0.00 0.20 -0.04 2.79 2.96 2j4bC1 ASN 78 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 2j4bC1 ASN 78 HD22 0.05 0.09 -0.18 -0.04 7.74 7.65 2j4bC1 LYS 79 H -0.02 0.15 -0.82 -0.55 8.42 7.18 2j4bC1 LYS 79 HA -0.09 0.17 0.82 -0.75 4.32 4.47 2j4bC1 LYS 79 HB2 -0.11 0.12 -0.18 -0.04 1.87 1.65 2j4bC1 LYS 79 HB3 -0.25 -0.10 0.13 -0.04 1.79 1.53 2j4bC1 LYS 79 HG2 -0.13 0.33 -0.22 -0.04 1.46 1.41 2j4bC1 LYS 79 HG3 -0.40 -0.02 -0.06 -0.04 1.46 0.94 2j4bC1 LYS 79 HD2 -0.75 -0.08 0.02 -0.04 1.69 0.85 2j4bC1 LYS 79 HD3 -0.20 0.06 -0.04 -0.04 1.68 1.46 2j4bC1 LYS 79 HE2 -0.15 0.05 -0.01 -0.04 2.99 2.84 2j4bC1 LYS 79 HE3 -0.66 -0.03 -0.00 -0.04 2.99 2.27 2j4bC1 SER 80 H -0.02 0.11 -0.23 -0.55 8.46 7.78 2j4bC1 SER 80 HA 0.00 0.14 0.51 -0.75 4.49 4.38 2j4bC1 SER 80 HB2 -0.00 0.06 0.14 -0.04 3.95 4.11 2j4bC1 SER 80 HB3 -0.02 0.07 0.09 -0.04 3.93 4.03 2j4bC1 GLU 81 H -0.01 0.10 -0.77 -0.55 8.60 7.37 2j4bC1 GLU 81 HA -0.03 0.19 0.48 -0.75 4.29 4.19 2j4bC1 GLU 81 HB2 -0.03 -0.04 -0.03 -0.04 2.09 1.94 2j4bC1 GLU 81 HB3 -0.04 0.05 -0.02 -0.04 1.99 1.93 2j4bC1 GLU 81 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 2j4bC1 GLU 81 HG3 -0.01 -0.07 -0.75 -0.04 2.34 1.47 2j4bC1 GLU 82 H -0.02 0.15 0.04 -0.55 8.60 8.22 2j4bC1 GLU 82 HA -0.15 0.12 0.56 -0.75 4.29 4.07 2j4bC1 GLU 82 HB2 0.09 0.04 0.18 -0.04 2.09 2.36 2j4bC1 GLU 82 HB3 0.19 0.06 0.05 -0.04 1.99 2.25 2j4bC1 GLU 82 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2j4bC1 GLU 82 HG3 -0.00 -0.03 0.12 -0.04 2.34 2.39 2j4bC1 ILE 83 H 0.09 0.56 0.13 -0.55 8.25 8.48 2j4bC1 ILE 83 HA 0.50 0.07 0.29 -0.75 4.18 4.29 2j4bC1 ILE 83 HB 0.08 0.16 0.15 -0.04 1.89 2.24 2j4bC1 ILE 83 HG12 0.29 -0.02 0.04 -0.04 1.49 1.75 2j4bC1 ILE 83 HG13 0.19 -0.02 0.06 -0.04 1.21 1.40 2j4bC1 ILE 83 HG23 0.18 0.01 -0.22 -0.04 0.93 0.86 2j4bC1 ILE 83 HD13 -0.18 0.01 0.03 -0.04 0.88 0.69 2j4bC1 LYS 84 H 0.05 0.09 -0.69 -0.55 8.42 7.32 2j4bC1 LYS 84 HA 0.13 0.09 0.47 -0.75 4.32 4.26 2j4bC1 LYS 84 HB2 -0.00 0.13 -0.10 -0.04 1.87 1.86 2j4bC1 LYS 84 HB3 0.03 0.02 0.02 -0.04 1.79 1.82 2j4bC1 LYS 84 HG2 0.08 0.01 -0.17 -0.04 1.46 1.34 2j4bC1 LYS 84 HG3 0.03 -0.15 -0.33 -0.04 1.46 0.98 2j4bC1 LYS 84 HD2 0.01 0.05 -0.07 -0.04 1.69 1.64 2j4bC1 LYS 84 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2j4bC1 LYS 84 HE2 0.01 0.26 0.02 -0.04 2.99 3.24 2j4bC1 LYS 84 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2j4bC1 GLN 85 H -0.12 0.42 -0.30 -0.55 8.47 7.93 2j4bC1 GLN 85 HA -0.12 0.09 0.70 -0.75 4.36 4.28 2j4bC1 GLN 85 HB2 -0.72 0.20 0.16 -0.04 2.15 1.75 2j4bC1 GLN 85 HB3 -1.12 -0.09 0.04 -0.04 2.02 0.81 2j4bC1 GLN 85 HG2 -0.33 -0.02 0.03 -0.04 2.40 2.03 2j4bC1 GLN 85 HG3 -0.33 0.21 0.11 -0.04 2.39 2.34 2j4bC1 GLN 85 HE21 -0.54 -0.03 -0.00 -0.04 6.97 6.35 2j4bC1 GLN 85 HE22 -0.55 0.01 0.05 -0.04 7.69 7.16 2j4bC1 PHE 86 H 0.13 0.25 -0.30 -0.55 8.34 7.88 2j4bC1 PHE 86 HA 0.26 0.08 0.58 -0.75 4.62 4.80 2j4bC1 PHE 86 HB2 0.35 0.10 0.07 -0.04 3.15 3.63 2j4bC1 PHE 86 HB3 0.20 0.02 0.02 -0.04 3.06 3.26 2j4bC1 PHE 86 HD2 0.30 -0.02 -0.08 -0.04 7.28 7.44 2j4bC1 PHE 86 HE2 0.22 -0.05 -0.08 -0.04 7.38 7.43 2j4bC1 PHE 86 HZ 0.24 0.07 -0.09 -0.04 7.32 7.50 2j4bC1 GLU 87 H 0.18 0.22 -0.17 -0.55 8.60 8.27 2j4bC1 GLU 87 HA -0.53 0.05 0.29 -0.75 4.29 3.35 2j4bC1 GLU 87 HB2 0.14 -0.02 0.04 -0.04 2.09 2.20 2j4bC1 GLU 87 HB3 0.21 0.04 0.11 -0.04 1.99 2.31 2j4bC1 GLU 87 HG2 0.07 0.24 -0.02 -0.04 2.34 2.59 2j4bC1 GLU 87 HG3 0.07 0.01 -0.43 -0.04 2.34 1.94 2j4bC1 SER 88 H 0.06 0.15 -0.64 -0.55 8.46 7.48 2j4bC1 SER 88 HA 0.14 0.15 0.63 -0.75 4.49 4.67 2j4bC1 SER 88 HB2 -0.08 -0.05 0.07 -0.04 3.95 3.84 2j4bC1 SER 88 HB3 0.02 0.00 -0.04 -0.04 3.93 3.87 2j4bC1 ILE 89 H 0.11 0.42 -0.37 -0.55 8.25 7.86 2j4bC1 ILE 89 HA -0.21 -0.03 0.59 -0.75 4.18 3.78 2j4bC1 ILE 89 HB 0.40 0.10 0.21 -0.04 1.89 2.56 2j4bC1 ILE 89 HG12 0.28 0.23 0.13 -0.04 1.49 2.09 2j4bC1 ILE 89 HG13 0.11 -0.05 -0.04 -0.04 1.21 1.19 2j4bC1 ILE 89 HG23 0.03 -0.04 -0.20 -0.04 0.93 0.68 2j4bC1 ILE 89 HD13 -0.10 -0.04 -0.23 -0.04 0.88 0.47 2j4bC1 TYR 90 H -0.15 0.10 0.17 -0.55 8.29 7.87 2j4bC1 TYR 90 HA -0.10 0.24 0.80 -0.75 4.56 4.75 2j4bC1 TYR 90 HB2 0.04 -0.09 0.07 -0.04 3.06 3.03 2j4bC1 TYR 90 HB3 0.08 0.12 -0.26 -0.04 2.98 2.88 2j4bC1 TYR 90 HD2 0.06 0.01 -0.25 -0.04 7.15 6.94 2j4bC1 TYR 90 HE2 0.11 -0.04 0.00 -0.04 6.85 6.88 2j4bC1 THR 91 H -0.00 0.08 0.13 -0.55 8.28 7.95 2j4bC1 THR 91 HA -0.02 0.31 0.78 -0.75 4.39 4.71 2j4bC1 THR 91 HB -0.12 -0.01 0.16 -0.04 4.32 4.32 2j4bC1 THR 91 HG23 0.11 0.04 -0.10 -0.04 1.22 1.22 2j4bC1 VAL 92 H -0.06 0.26 0.12 -0.55 8.24 8.01 2j4bC1 VAL 92 HA -0.06 0.13 0.36 -0.75 4.13 3.81 2j4bC1 VAL 92 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 2j4bC1 VAL 92 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 2j4bC1 VAL 92 HG23 -0.03 0.04 0.08 -0.04 0.95 1.00 2j4bC1 GLN 93 H -0.09 0.09 -0.13 -0.55 8.47 7.80 2j4bC1 GLN 93 HA 0.00 0.10 0.35 -0.75 4.36 4.05 2j4bC1 GLN 93 HB2 -0.08 0.04 0.08 -0.04 2.15 2.15 2j4bC1 GLN 93 HB3 -0.17 -0.05 0.05 -0.04 2.02 1.81 2j4bC1 GLN 93 HG2 -0.05 0.03 -0.04 -0.04 2.40 2.30 2j4bC1 GLN 93 HG3 -0.01 0.02 -0.26 -0.04 2.39 2.09 2j4bC1 GLN 93 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.92 2j4bC1 GLN 93 HE22 0.01 0.01 -0.05 -0.04 7.69 7.62 2j4bC1 HIS 94 H -0.22 0.02 -0.30 -0.55 8.41 7.36 2j4bC1 HIS 94 HA -0.09 0.05 0.44 -0.75 4.63 4.28 2j4bC1 HIS 94 HB2 -0.17 0.07 0.18 -0.04 3.26 3.29 2j4bC1 HIS 94 HB3 -0.18 0.05 0.02 -0.04 3.20 3.05 2j4bC1 HIS 94 HD2 -1.10 -0.46 0.21 -0.04 6.97 5.58 2j4bC1 HIS 94 HE1 -0.08 0.02 -0.01 -0.04 7.75 7.64 2j4bC1 ILE 95 H -0.06 0.42 -0.14 -0.55 8.25 7.92 2j4bC1 ILE 95 HA -0.22 -0.02 0.34 -0.75 4.18 3.53 2j4bC1 ILE 95 HB -0.20 0.12 0.12 -0.04 1.89 1.89 2j4bC1 ILE 95 HG12 -0.72 -0.01 -0.06 -0.04 1.49 0.66 2j4bC1 ILE 95 HG13 -0.26 0.04 -0.06 -0.04 1.21 0.89 2j4bC1 ILE 95 HG23 -0.45 0.01 -0.23 -0.04 0.93 0.21 2j4bC1 ILE 95 HD13 -0.50 -0.01 -0.08 -0.04 0.88 0.25 2j4bC1 HIS 96 H 0.10 0.41 -0.12 -0.55 8.41 8.25 2j4bC1 HIS 96 HA 0.12 0.03 0.29 -0.75 4.63 4.31 2j4bC1 HIS 96 HB2 -0.03 0.03 0.12 -0.04 3.26 3.34 2j4bC1 HIS 96 HB3 -0.06 -0.03 -0.05 -0.04 3.20 3.02 2j4bC1 HIS 96 HD2 -0.01 0.05 -0.08 -0.04 6.97 6.88 2j4bC1 HIS 96 HE1 0.14 0.00 -0.03 -0.04 7.75 7.82 2j4bC1 GLU 97 H 0.04 0.39 -0.24 -0.55 8.60 8.24 2j4bC1 GLU 97 HA -0.01 0.06 0.35 -0.75 4.29 3.94 2j4bC1 GLU 97 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 2j4bC1 GLU 97 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2j4bC1 GLU 97 HG2 0.06 0.16 0.21 -0.04 2.34 2.72 2j4bC1 GLU 97 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.20 2j4bC1 ASN 98 H -0.07 0.50 -0.12 -0.55 8.53 8.29 2j4bC1 ASN 98 HA -0.02 0.07 0.88 -0.75 4.76 4.93 2j4bC1 ASN 98 HB2 -0.40 0.09 0.19 -0.04 2.88 2.72 2j4bC1 ASN 98 HB3 -0.59 -0.14 0.07 -0.04 2.79 2.08 2j4bC1 ASN 98 HD21 -0.08 -0.09 0.01 -0.04 7.03 6.83 2j4bC1 ASN 98 HD22 -0.06 0.76 0.22 -0.04 7.74 8.62 2j4bC1 ASN 99 H 0.03 0.20 0.15 -0.55 8.53 8.37 2j4bC1 ASN 99 HA 0.03 0.17 0.37 -0.75 4.76 4.57 2j4bC1 ASN 99 HB2 0.09 -0.03 0.17 -0.04 2.88 3.07 2j4bC1 ASN 99 HB3 0.11 0.01 -0.03 -0.04 2.79 2.83 2j4bC1 ASN 99 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 2j4bC1 ASN 99 HD22 0.04 -0.03 0.05 -0.04 7.74 7.76 2j4bC1 PHE 100 H 0.25 0.11 -0.08 -0.55 8.34 8.06 2j4bC1 PHE 100 HA 0.16 0.10 0.41 -0.75 4.62 4.53 2j4bC1 PHE 100 HB2 0.09 0.04 0.03 -0.04 3.15 3.27 2j4bC1 PHE 100 HB3 0.05 0.01 0.09 -0.04 3.06 3.16 2j4bC1 PHE 100 HD2 -0.10 -0.01 -0.15 -0.04 7.28 6.98 2j4bC1 PHE 100 HE2 -0.47 0.02 -0.13 -0.04 7.38 6.75 2j4bC1 PHE 100 HZ -0.10 0.25 -0.05 -0.04 7.32 7.38 2j4bC1 ALA 101 H -1.05 0.14 -0.32 -0.55 8.40 6.63 2j4bC1 ALA 101 HA 0.51 0.05 0.53 -0.75 4.34 4.68 2j4bC1 ALA 101 HB3 -0.27 0.07 0.07 -0.04 1.41 1.24 2j4bC1 TYR 102 H -0.01 0.43 -0.08 -0.55 8.29 8.08 2j4bC1 TYR 102 HA -0.16 0.01 0.42 -0.75 4.56 4.08 2j4bC1 TYR 102 HB2 -0.14 0.28 0.06 -0.04 3.06 3.22 2j4bC1 TYR 102 HB3 -0.05 -0.02 0.11 -0.04 2.98 2.98 2j4bC1 TYR 102 HD2 -0.20 -0.01 -0.20 -0.04 7.15 6.70 2j4bC1 TYR 102 HE2 -0.21 -0.03 -0.05 -0.04 6.85 6.51 2j4bC1 THR 103 H 0.20 0.81 0.00 -0.55 8.28 8.74 2j4bC1 THR 103 HA 0.13 0.05 0.33 -0.75 4.39 4.15 2j4bC1 THR 103 HB 0.23 0.02 0.07 -0.04 4.32 4.59 2j4bC1 THR 103 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.21 2j4bC1 PHE 104 H 0.37 0.34 -0.38 -0.55 8.34 8.11 2j4bC1 PHE 104 HA 0.17 0.04 0.35 -0.75 4.62 4.43 2j4bC1 PHE 104 HB2 0.38 0.07 0.13 -0.04 3.15 3.68 2j4bC1 PHE 104 HB3 0.30 0.06 0.11 -0.04 3.06 3.48 2j4bC1 PHE 104 HD2 0.04 0.02 -0.27 -0.04 7.28 7.02 2j4bC1 PHE 104 HE2 -0.49 -0.02 -0.06 -0.04 7.38 6.77 2j4bC1 PHE 104 HZ -0.45 -0.09 0.02 -0.04 7.32 6.76 2j4bC1 LYS 105 H 0.24 0.43 -0.15 -0.55 8.42 8.38 2j4bC1 LYS 105 HA 0.14 -0.01 0.37 -0.75 4.32 4.07 2j4bC1 LYS 105 HB2 -0.14 0.07 0.14 -0.04 1.87 1.89 2j4bC1 LYS 105 HB3 -0.27 0.08 0.06 -0.04 1.79 1.62 2j4bC1 LYS 105 HG2 0.03 -0.01 0.08 -0.04 1.46 1.52 2j4bC1 LYS 105 HG3 -0.22 -0.09 -0.00 -0.04 1.46 1.11 2j4bC1 LYS 105 HD2 -0.21 0.08 -0.19 -0.04 1.69 1.34 2j4bC1 LYS 105 HD3 -0.08 -0.05 -0.04 -0.04 1.68 1.47 2j4bC1 LYS 105 HE2 -0.24 -0.07 -0.05 -0.04 2.99 2.59 2j4bC1 LYS 105 HE3 -0.41 0.04 -0.06 -0.04 2.99 2.51 2j4bC1 ASN 106 H -0.07 0.25 -0.62 -0.55 8.53 7.55 2j4bC1 ASN 106 HA -0.01 0.17 0.88 -0.75 4.76 5.06 2j4bC1 ASN 106 HB2 -0.20 0.05 0.04 -0.04 2.88 2.72 2j4bC1 ASN 106 HB3 -0.08 -0.09 0.15 -0.04 2.79 2.74 2j4bC1 ASN 106 HD21 -1.18 -0.10 -0.07 -0.04 7.03 5.64 2j4bC1 ASN 106 HD22 -1.64 0.03 -0.06 -0.04 7.74 6.02 2j4bC1 SER 107 H 0.00 0.41 -0.12 -0.55 8.46 8.21 2j4bC1 SER 107 HA 0.04 0.10 0.95 -0.75 4.49 4.82 2j4bC1 SER 107 HB2 0.02 0.09 0.04 -0.04 3.95 4.06 2j4bC1 SER 107 HB3 0.05 -0.06 0.09 -0.04 3.93 3.96 2j4bC1 LYS 108 H 0.04 0.03 0.12 -0.55 8.42 8.06 2j4bC1 LYS 108 HA 0.01 0.34 0.63 -0.75 4.32 4.55 2j4bC1 LYS 108 HB2 -0.09 -0.10 0.06 -0.04 1.87 1.70 2j4bC1 LYS 108 HB3 -0.21 -0.03 -0.19 -0.04 1.79 1.31 2j4bC1 LYS 108 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.32 2j4bC1 LYS 108 HG3 -0.04 -0.07 -0.08 -0.04 1.46 1.22 2j4bC1 LYS 108 HD2 -0.06 0.01 -0.44 -0.04 1.69 1.16 2j4bC1 LYS 108 HD3 -0.01 0.06 -0.41 -0.04 1.68 1.29 2j4bC1 LYS 108 HE2 -0.05 0.34 -0.21 -0.04 2.99 3.03 2j4bC1 LYS 108 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.79 2j4bC1 TYR 109 H 0.08 0.77 0.41 -0.55 8.29 9.00 2j4bC1 TYR 109 HA 0.01 0.07 0.85 -0.75 4.56 4.74 2j4bC1 TYR 109 HB2 -0.19 0.09 0.10 -0.04 3.06 3.03 2j4bC1 TYR 109 HB3 0.01 -0.03 0.13 -0.04 2.98 3.04 2j4bC1 TYR 109 HD2 -0.02 -0.00 -0.18 -0.04 7.15 6.91 2j4bC1 TYR 109 HE2 0.36 -0.00 -0.00 -0.04 6.85 7.17 2j4bC1 HIS 110 H -0.21 0.13 0.17 -0.55 8.41 7.96 2j4bC1 HIS 110 HA 0.02 0.27 0.75 -0.75 4.63 4.91 2j4bC1 HIS 110 HB2 -0.14 -0.05 0.17 -0.04 3.26 3.20 2j4bC1 HIS 110 HB3 -0.04 0.01 0.02 -0.04 3.20 3.15 2j4bC1 HIS 110 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2j4bC1 HIS 110 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2j4bC1 LEU 111 H 0.09 0.74 0.46 -0.55 8.37 9.11 2j4bC1 LEU 111 HA 0.15 0.17 0.89 -0.75 4.35 4.81 2j4bC1 LEU 111 HB2 0.14 -0.02 -0.10 -0.04 1.64 1.62 2j4bC1 LEU 111 HB3 0.16 -0.01 -0.03 -0.04 1.64 1.72 2j4bC1 LEU 111 HG 0.36 0.01 -0.44 -0.04 1.64 1.54 2j4bC1 LEU 111 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.89 2j4bC1 LEU 111 HD23 0.30 0.07 -0.12 -0.04 0.89 1.09 2j4bC1 SER 112 H 0.11 0.29 0.21 -0.55 8.46 8.53 2j4bC1 SER 112 HA 0.07 0.24 0.94 -0.75 4.49 4.99 2j4bC1 SER 112 HB2 0.06 -0.01 -0.21 -0.04 3.95 3.74 2j4bC1 SER 112 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 2j4bC1 MET 113 H 0.08 0.66 0.35 -0.55 8.47 9.01 2j4bC1 MET 113 HA 0.11 0.04 0.52 -0.75 4.52 4.43 2j4bC1 MET 113 HB2 0.18 -0.09 0.06 -0.04 2.15 2.27 2j4bC1 MET 113 HB3 0.15 0.30 0.13 -0.04 2.03 2.57 2j4bC1 MET 113 HG2 0.15 -0.06 -0.39 -0.04 2.63 2.29 2j4bC1 MET 113 HG3 0.17 -0.06 -0.18 -0.04 2.56 2.46 2j4bC1 MET 113 HE3 0.18 0.03 -0.11 -0.04 2.10 2.16 2j4bC1 GLY 114 H 0.16 0.13 0.19 -0.55 8.43 8.37 2j4bC1 GLY 114 HA2 0.22 0.21 0.80 -0.51 4.01 4.73 2j4bC1 GLY 114 HA3 0.21 0.01 0.41 -0.51 4.01 4.13 2j4bC1 ARG 115 H 0.15 0.44 0.27 -0.55 8.46 8.77 2j4bC1 ARG 115 HA 0.16 0.11 0.27 -0.75 4.34 4.14 2j4bC1 ARG 115 HB2 0.06 0.11 0.07 -0.04 1.90 2.11 2j4bC1 ARG 115 HB3 0.12 -0.07 0.13 -0.04 1.80 1.94 2j4bC1 ARG 115 HG2 0.11 -0.01 -0.13 -0.04 1.67 1.59 2j4bC1 ARG 115 HG3 0.15 0.02 0.03 -0.04 1.67 1.83 2j4bC1 ARG 115 HD2 0.06 0.05 -0.02 -0.04 3.22 3.27 2j4bC1 ARG 115 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2j4bC1 TYR 116 H 0.25 0.09 -0.10 -0.55 8.29 7.98 2j4bC1 TYR 116 HA -0.01 0.10 0.42 -0.75 4.56 4.33 2j4bC1 TYR 116 HB2 0.04 0.01 0.11 -0.04 3.06 3.18 2j4bC1 TYR 116 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.96 2j4bC1 TYR 116 HD2 -0.59 -0.01 -0.13 -0.04 7.15 6.38 2j4bC1 TYR 116 HE2 -0.31 0.02 -0.03 -0.04 6.85 6.50 2j4bC1 ALA 117 H 0.21 0.10 -0.19 -0.55 8.40 7.97 2j4bC1 ALA 117 HA -0.03 0.05 0.36 -0.75 4.34 3.97 2j4bC1 ALA 117 HB3 0.23 0.04 0.08 -0.04 1.41 1.72 2j4bC1 PHE 118 H 0.26 0.39 -0.30 -0.55 8.34 8.14 2j4bC1 PHE 118 HA 0.06 0.07 0.41 -0.75 4.62 4.40 2j4bC1 PHE 118 HB2 0.06 0.05 -0.06 -0.04 3.15 3.17 2j4bC1 PHE 118 HB3 0.04 0.07 0.13 -0.04 3.06 3.26 2j4bC1 PHE 118 HD2 0.03 0.00 -0.09 -0.04 7.28 7.18 2j4bC1 PHE 118 HE2 0.01 0.02 -0.08 -0.04 7.38 7.30 2j4bC1 PHE 118 HZ 0.01 0.04 -0.06 -0.04 7.32 7.26 2j4bC1 ASP 119 H 0.10 0.74 -0.01 -0.55 8.40 8.68 2j4bC1 ASP 119 HA -0.18 -0.01 0.43 -0.75 4.63 4.11 2j4bC1 ASP 119 HB2 -0.19 0.14 0.18 -0.04 2.71 2.79 2j4bC1 ASP 119 HB3 -0.14 -0.04 -0.01 -0.04 2.70 2.46 2j4bC1 LEU 120 H -0.11 0.46 -0.22 -0.55 8.37 7.95 2j4bC1 LEU 120 HA -0.00 0.01 0.46 -0.75 4.35 4.07 2j4bC1 LEU 120 HB2 0.09 0.14 0.15 -0.04 1.64 1.98 2j4bC1 LEU 120 HB3 0.41 -0.00 -0.03 -0.04 1.64 1.97 2j4bC1 LEU 120 HG -0.38 0.09 0.01 -0.04 1.64 1.32 2j4bC1 LEU 120 HD13 -0.16 -0.03 -0.04 -0.04 0.93 0.66 2j4bC1 LEU 120 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2j4bC1 LEU 121 H 0.05 0.53 -0.19 -0.55 8.37 8.21 2j4bC1 LEU 121 HA 0.05 0.02 0.34 -0.75 4.35 4.00 2j4bC1 LEU 121 HB2 0.14 0.02 0.09 -0.04 1.64 1.85 2j4bC1 LEU 121 HB3 -0.06 0.16 0.21 -0.04 1.64 1.91 2j4bC1 LEU 121 HG -0.06 -0.03 -0.31 -0.04 1.64 1.20 2j4bC1 LEU 121 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2j4bC1 LEU 121 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 2j4bC1 ILE 122 H -0.27 0.55 -0.09 -0.55 8.25 7.89 2j4bC1 ILE 122 HA -0.18 0.02 0.27 -0.75 4.18 3.54 2j4bC1 ILE 122 HB -0.32 0.02 0.09 -0.04 1.89 1.64 2j4bC1 ILE 122 HG12 -0.97 0.25 0.04 -0.04 1.49 0.78 2j4bC1 ILE 122 HG13 -1.03 -0.03 -0.06 -0.04 1.21 0.05 2j4bC1 ILE 122 HG23 -0.16 -0.01 -0.09 -0.04 0.93 0.62 2j4bC1 ILE 122 HD13 -0.27 -0.01 -0.07 -0.04 0.88 0.49 2j4bC1 ASN 123 H -0.13 0.59 -0.07 -0.55 8.53 8.36 2j4bC1 ASN 123 HA -0.11 -0.02 0.42 -0.75 4.76 4.30 2j4bC1 ASN 123 HB2 -0.07 0.12 0.15 -0.04 2.88 3.04 2j4bC1 ASN 123 HB3 -0.08 -0.05 0.02 -0.04 2.79 2.65 2j4bC1 ASN 123 HD21 -0.09 -0.10 -0.02 -0.04 7.03 6.78 2j4bC1 ASN 123 HD22 -0.09 -0.02 -0.07 -0.04 7.74 7.52 2j4bC1 PHE 124 H -0.08 0.51 -0.36 -0.55 8.34 7.87 2j4bC1 PHE 124 HA -0.38 -0.02 0.37 -0.75 4.62 3.83 2j4bC1 PHE 124 HB2 -1.02 0.01 0.10 -0.04 3.15 2.20 2j4bC1 PHE 124 HB3 -0.73 0.19 0.20 -0.04 3.06 2.68 2j4bC1 PHE 124 HD2 -1.03 0.01 -0.11 -0.04 7.28 6.11 2j4bC1 PHE 124 HE2 -0.43 -0.02 -0.06 -0.04 7.38 6.83 2j4bC1 PHE 124 HZ -0.17 0.06 -0.22 -0.04 7.32 6.95 2j4bC1 LEU 125 H -0.05 0.57 -0.06 -0.55 8.37 8.28 2j4bC1 LEU 125 HA -0.21 0.00 0.43 -0.75 4.35 3.81 2j4bC1 LEU 125 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 2j4bC1 LEU 125 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.47 2j4bC1 LEU 125 HG 0.04 0.32 0.06 -0.04 1.64 2.03 2j4bC1 LEU 125 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.71 2j4bC1 LEU 125 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.95 2j4bC1 GLU 126 H -0.14 0.67 -0.06 -0.55 8.60 8.52 2j4bC1 GLU 126 HA -0.10 -0.04 0.30 -0.75 4.29 3.69 2j4bC1 GLU 126 HB2 -0.11 0.05 0.14 -0.04 2.09 2.12 2j4bC1 GLU 126 HB3 -0.09 -0.04 0.00 -0.04 1.99 1.82 2j4bC1 GLU 126 HG2 -0.09 -0.09 0.02 -0.04 2.34 2.14 2j4bC1 GLU 126 HG3 -0.11 0.23 -0.03 -0.04 2.34 2.40 2j4bC1 GLU 127 H -0.19 0.60 -0.08 -0.55 8.60 8.38 2j4bC1 GLU 127 HA -0.13 -0.01 0.42 -0.75 4.29 3.82 2j4bC1 GLU 127 HB2 -0.30 0.15 0.15 -0.04 2.09 2.06 2j4bC1 GLU 127 HB3 -0.20 -0.05 -0.05 -0.04 1.99 1.66 2j4bC1 GLU 127 HG2 -0.10 -0.07 0.05 -0.04 2.34 2.17 2j4bC1 GLU 127 HG3 -0.13 0.01 0.11 -0.04 2.34 2.29 2j4bC1 ARG 128 H -0.39 0.46 -0.20 -0.55 8.46 7.78 2j4bC1 ARG 128 HA -0.21 0.09 0.58 -0.75 4.34 4.04 2j4bC1 ARG 128 HB2 -0.60 0.12 0.13 -0.04 1.90 1.50 2j4bC1 ARG 128 HB3 -0.29 -0.08 0.15 -0.04 1.80 1.55 2j4bC1 ARG 128 HG2 -0.29 -0.04 0.03 -0.04 1.67 1.32 2j4bC1 ARG 128 HG3 -0.43 -0.04 -0.04 -0.04 1.67 1.11 2j4bC1 ARG 128 HD2 -1.76 0.04 -0.01 -0.04 3.22 1.45 2j4bC1 ARG 128 HD3 -0.51 -0.04 -0.01 -0.04 3.22 2.62 2j4bC1 ASN 129 H -0.15 0.40 -0.71 -0.55 8.53 7.52 2j4bC1 ASN 129 HA -0.08 0.07 0.29 -0.75 4.76 4.28 2j4bC1 ASN 129 HB2 -0.07 0.07 -0.10 -0.04 2.88 2.74 2j4bC1 ASN 129 HB3 -0.07 0.10 -0.04 -0.04 2.79 2.75 2j4bC1 ASN 129 HD21 -0.03 -0.05 0.08 -0.04 7.03 7.00 2j4bC1 ASN 129 HD22 -0.03 0.03 0.11 -0.04 7.74 7.80 2j4bC1 LEU 130 H -0.12 0.57 -0.26 -0.55 8.37 8.02 2j4bC1 LEU 130 HA -0.01 0.08 0.52 -0.75 4.35 4.18 2j4bC1 LEU 130 HB2 -0.05 -0.02 0.19 -0.04 1.64 1.72 2j4bC1 LEU 130 HB3 0.03 -0.14 0.15 -0.04 1.64 1.64 2j4bC1 LEU 130 HG -0.20 0.09 -0.10 -0.04 1.64 1.39 2j4bC1 LEU 130 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2j4bC1 LEU 130 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2j4bC1 THR 131 H 0.00 0.56 0.11 -0.55 8.28 8.40 2j4bC1 THR 131 HA -0.03 0.07 0.13 -0.75 4.39 3.81 2j4bC1 THR 131 HB -0.02 0.01 0.03 -0.04 4.32 4.30 2j4bC1 THR 131 HG23 -0.02 0.10 -0.01 -0.04 1.22 1.24 2j4bC1 TYR 132 H 0.13 0.11 -0.17 -0.55 8.29 7.82 2j4bC1 TYR 132 HA -0.02 0.14 0.55 -0.75 4.56 4.48 2j4bC1 TYR 132 HB2 -0.01 0.03 0.05 -0.04 3.06 3.09 2j4bC1 TYR 132 HB3 -0.00 -0.03 0.04 -0.04 2.98 2.95 2j4bC1 TYR 132 HD2 0.00 -0.00 -0.09 -0.04 7.15 7.02 2j4bC1 TYR 132 HE2 0.01 0.06 -0.07 -0.04 6.85 6.81 2j4bC1 ILE 133 H 0.12 0.12 -0.19 -0.55 8.25 7.75 2j4bC1 ILE 133 HA -0.12 0.07 0.37 -0.75 4.18 3.74 2j4bC1 ILE 133 HB 0.04 0.16 0.08 -0.04 1.89 2.13 2j4bC1 ILE 133 HG12 0.19 0.02 -0.05 -0.04 1.49 1.61 2j4bC1 ILE 133 HG13 0.21 -0.13 0.00 -0.04 1.21 1.25 2j4bC1 ILE 133 HG23 0.05 0.01 -0.14 -0.04 0.93 0.80 2j4bC1 ILE 133 HD13 0.13 0.03 -0.06 -0.04 0.88 0.95 2j4bC1 LEU 134 H -0.04 0.39 -0.19 -0.55 8.37 7.98 2j4bC1 LEU 134 HA -0.05 0.04 0.40 -0.75 4.35 3.98 2j4bC1 LEU 134 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 2j4bC1 LEU 134 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.49 2j4bC1 LEU 134 HG -0.05 0.02 -0.08 -0.04 1.64 1.49 2j4bC1 LEU 134 HD13 -0.06 -0.01 -0.21 -0.04 0.93 0.60 2j4bC1 LEU 134 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 2j4bC1 LYS 135 H -0.15 0.37 -0.42 -0.55 8.42 7.67 2j4bC1 LYS 135 HA -0.11 0.04 0.47 -0.75 4.32 3.96 2j4bC1 LYS 135 HB2 -0.09 0.03 0.11 -0.04 1.87 1.88 2j4bC1 LYS 135 HB3 -0.21 0.11 0.19 -0.04 1.79 1.84 2j4bC1 LYS 135 HG2 -0.16 0.01 -0.21 -0.04 1.46 1.06 2j4bC1 LYS 135 HG3 -0.11 -0.03 0.02 -0.04 1.46 1.31 2j4bC1 LYS 135 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.59 2j4bC1 LYS 135 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.56 2j4bC1 LYS 135 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2j4bC1 LYS 135 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2j4bC1 ILE 136 H -0.34 0.47 -0.00 -0.55 8.25 7.83 2j4bC1 ILE 136 HA -0.20 0.05 0.46 -0.75 4.18 3.74 2j4bC1 ILE 136 HB -0.21 0.10 0.12 -0.04 1.89 1.85 2j4bC1 ILE 136 HG12 -0.90 0.14 0.02 -0.04 1.49 0.71 2j4bC1 ILE 136 HG13 -0.29 -0.03 -0.03 -0.04 1.21 0.82 2j4bC1 ILE 136 HG23 -0.21 0.00 -0.17 -0.04 0.93 0.52 2j4bC1 ILE 136 HD13 -0.17 -0.01 -0.04 -0.04 0.88 0.62 2j4bC1 LEU 137 H -0.11 0.50 -0.32 -0.55 8.37 7.90 2j4bC1 LEU 137 HA -0.01 -0.02 0.32 -0.75 4.35 3.88 2j4bC1 LEU 137 HB2 -0.02 0.09 0.10 -0.04 1.64 1.76 2j4bC1 LEU 137 HB3 -0.03 0.16 0.13 -0.04 1.64 1.86 2j4bC1 LEU 137 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 2j4bC1 LEU 137 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 2j4bC1 LEU 137 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.81 2j4bC1 ASN 138 H -0.08 0.44 -0.08 -0.55 8.53 8.26 2j4bC1 ASN 138 HA -0.03 0.04 0.42 -0.75 4.76 4.43 2j4bC1 ASN 138 HB2 -0.08 0.04 0.15 -0.04 2.88 2.95 2j4bC1 ASN 138 HB3 -0.06 -0.04 0.02 -0.04 2.79 2.67 2j4bC1 ASN 138 HD21 -0.03 -0.09 -0.02 -0.04 7.03 6.85 2j4bC1 ASN 138 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.61 2j4bC1 GLN 139 H -0.19 0.58 -0.12 -0.55 8.47 8.20 2j4bC1 GLN 139 HA -0.19 0.08 0.63 -0.75 4.36 4.13 2j4bC1 GLN 139 HB2 -0.42 0.15 0.10 -0.04 2.15 1.94 2j4bC1 GLN 139 HB3 -0.72 -0.02 -0.03 -0.04 2.02 1.21 2j4bC1 GLN 139 HG2 -0.18 -0.02 -0.00 -0.04 2.40 2.16 2j4bC1 GLN 139 HG3 -0.16 -0.05 -0.03 -0.04 2.39 2.11 2j4bC1 GLN 139 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.78 2j4bC1 GLN 139 HE22 -0.10 -0.02 -0.02 -0.04 7.69 7.51 2j4bC1 HIS 140 H -0.17 0.70 0.07 -0.55 8.41 8.47 2j4bC1 HIS 140 HA -0.07 0.26 1.02 -0.75 4.63 5.08 2j4bC1 HIS 140 HB2 -0.42 -0.01 0.07 -0.04 3.26 2.86 2j4bC1 HIS 140 HB3 -0.16 0.01 0.14 -0.04 3.20 3.15 2j4bC1 HIS 140 HD2 0.01 0.10 -0.09 -0.04 6.97 6.95 2j4bC1 HIS 140 HE1 0.00 -0.09 -0.04 -0.04 7.75 7.58 2j4bC1 LEU 141 H -0.03 0.40 0.05 -0.55 8.37 8.24 2j4bC1 LEU 141 HA 0.05 0.17 1.11 -0.75 4.35 4.93 2j4bC1 LEU 141 HB2 0.03 0.13 0.14 -0.04 1.64 1.90 2j4bC1 LEU 141 HB3 0.08 -0.06 -0.04 -0.04 1.64 1.58 2j4bC1 LEU 141 HG -0.00 0.07 -0.27 -0.04 1.64 1.39 2j4bC1 LEU 141 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.82 2j4bC1 LEU 141 HD23 0.10 0.03 -0.23 -0.04 0.89 0.75 2j4bC1 ASP 142 H -0.08 0.81 0.19 -0.55 8.40 8.78 2j4bC1 ASP 142 HA -0.07 0.16 0.83 -0.75 4.63 4.79 2j4bC1 ASP 142 HB2 -0.36 0.02 -0.12 -0.04 2.71 2.21 2j4bC1 ASP 142 HB3 -0.65 -0.08 0.06 -0.04 2.70 1.99 2j4bC1 ILE 143 H -0.00 0.25 -0.03 -0.55 8.25 7.92 2j4bC1 ILE 143 HA 0.05 0.19 0.79 -0.75 4.18 4.46 2j4bC1 ILE 143 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 2j4bC1 ILE 143 HG12 0.11 0.01 -0.25 -0.04 1.49 1.32 2j4bC1 ILE 143 HG13 0.09 0.08 -0.22 -0.04 1.21 1.12 2j4bC1 ILE 143 HG23 0.08 -0.03 -0.37 -0.04 0.93 0.57 2j4bC1 ILE 143 HD13 0.23 -0.00 -0.12 -0.04 0.88 0.94 2j4bC1 LYS 144 H 0.04 0.65 0.30 -0.55 8.42 8.86 2j4bC1 LYS 144 HA -0.01 0.08 0.76 -0.75 4.32 4.40 2j4bC1 LYS 144 HB2 0.05 0.03 0.10 -0.04 1.87 2.01 2j4bC1 LYS 144 HB3 0.06 0.02 0.26 -0.04 1.79 2.09 2j4bC1 LYS 144 HG2 0.08 -0.06 -0.41 -0.04 1.46 1.03 2j4bC1 LYS 144 HG3 0.04 0.02 -0.04 -0.04 1.46 1.44 2j4bC1 LYS 144 HD2 0.06 0.03 -0.02 -0.04 1.69 1.71 2j4bC1 LYS 144 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2j4bC1 LYS 144 HE2 0.11 0.01 -0.08 -0.04 2.99 3.00 2j4bC1 LYS 144 HE3 0.08 0.01 -0.04 -0.04 2.99 3.01 2j4bC1 VAL 145 H -0.08 0.21 0.15 -0.55 8.24 7.97 2j4bC1 VAL 145 HA -0.04 0.36 0.84 -0.75 4.13 4.54 2j4bC1 VAL 145 HB -0.25 -0.02 0.11 -0.04 2.12 1.92 2j4bC1 VAL 145 HG13 -0.17 -0.01 -0.28 -0.04 0.97 0.47 2j4bC1 VAL 145 HG23 -0.78 0.05 -0.15 -0.04 0.95 0.03 2j4bC1 TYR 146 H 0.16 0.60 0.32 -0.55 8.29 8.82 2j4bC1 TYR 146 HA -0.00 0.11 0.57 -0.75 4.56 4.48 2j4bC1 TYR 146 HB2 0.02 0.07 -0.01 -0.04 3.06 3.10 2j4bC1 TYR 146 HB3 0.04 -0.15 0.10 -0.04 2.98 2.92 2j4bC1 TYR 146 HD2 0.02 -0.07 -0.11 -0.04 7.15 6.95 2j4bC1 TYR 146 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 2j4bC1 VAL 147 H -0.41 0.26 0.25 -0.55 8.24 7.78 2j4bC1 VAL 147 HA -0.05 0.03 0.85 -0.75 4.13 4.20 2j4bC1 VAL 147 HB -0.08 -0.01 0.03 -0.04 2.12 2.02 2j4bC1 VAL 147 HG13 -0.05 0.04 -0.11 -0.04 0.97 0.81 2j4bC1 VAL 147 HG23 -0.16 0.03 0.08 -0.04 0.95 0.86 2j4bC1 GLY 148 H -0.02 0.11 0.10 -0.55 8.43 8.07 2j4bC1 GLY 148 HA2 -0.01 0.06 0.22 -0.51 4.01 3.78 2j4bC1 GLY 148 HA3 -0.07 0.23 0.63 -0.51 4.01 4.30