============================================================================= 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 6 0.840 67.755 58.563 144.491 -99.200 -91.000 TRP 12 1.040 79.651 56.625 138.580 -99.200 -91.000 TRP6 12 1.020 78.642 58.183 137.129 -99.200 -91.000 PHE 20 1.000 83.676 65.104 133.810 -99.200 -91.000 TYR 29 0.840 62.498 67.104 141.274 -99.200 -91.000 PHE 32 1.000 62.845 62.138 145.991 -99.200 -91.000 HIS 34 0.900 59.589 59.699 136.148 -99.200 -91.000 TYR 36 0.840 56.521 59.738 146.790 -99.200 -91.000 PHE 37 1.000 54.476 60.883 141.327 -99.200 -91.000 PHE 51 1.000 63.582 56.884 146.797 -99.200 -91.000 PHE 52 1.000 58.402 63.294 149.140 -99.200 -91.000 TYR 55 0.840 67.828 58.271 149.501 -99.200 -91.000 HIS 59 0.900 66.391 65.255 144.692 -99.200 -91.000 TYR 60 0.840 70.236 73.108 147.058 -99.200 -91.000 PHE 69 1.000 55.667 65.985 142.584 -99.200 -91.000 TYR 73 0.840 50.751 60.253 152.630 -99.200 -91.000 HIS 77 0.900 46.105 60.370 148.860 -99.200 -91.000 HIS 79 0.900 42.156 60.296 138.282 -99.200 -91.000 PHE 83 1.000 50.657 71.721 140.785 -99.200 -91.000 TYR 85 0.840 47.255 63.202 133.602 -99.200 -91.000 PHE 87 1.000 57.909 64.251 137.533 -99.200 -91.000 TYR 92 0.840 62.685 67.534 135.564 -99.200 -91.000 HIS 93 0.900 61.772 69.358 128.571 -99.200 -91.000 TYR 99 0.840 84.862 62.999 129.600 -99.200 -91.000 PHE 101 1.000 73.885 61.410 126.844 -99.200 -91.000 PHE 107 1.000 77.183 54.044 137.691 -99.200 -91.000 TYR 115 0.840 62.863 52.565 137.687 -99.200 -91.000 HIS 123 0.900 58.507 58.123 132.164 -99.200 -91.000 TYR 129 0.840 78.053 73.662 125.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4bE1 GLN 18 HA -0.08 0.04 0.20 -0.75 4.36 3.77 2j4bE1 GLN 18 HB2 -0.03 0.14 0.07 -0.04 2.15 2.29 2j4bE1 GLN 18 HB3 -0.02 -0.22 0.03 -0.04 2.02 1.78 2j4bE1 GLN 18 HG2 -0.12 -0.36 0.05 -0.04 2.40 1.94 2j4bE1 GLN 18 HG3 -0.09 0.11 0.10 -0.04 2.39 2.47 2j4bE1 GLN 18 HE21 -0.03 0.10 0.00 -0.04 6.97 7.00 2j4bE1 GLN 18 HE22 -0.12 -0.05 0.03 -0.04 7.69 7.50 2j4bE1 MET 19 H -0.21 0.19 0.09 -0.55 8.47 8.00 2j4bE1 MET 19 HA -0.28 0.07 0.50 -0.75 4.52 4.05 2j4bE1 MET 19 HB2 -0.36 -0.03 0.13 -0.04 2.15 1.85 2j4bE1 MET 19 HB3 -0.48 0.06 0.02 -0.04 2.03 1.58 2j4bE1 MET 19 HG2 -1.53 0.00 0.03 -0.04 2.63 1.09 2j4bE1 MET 19 HG3 -0.47 -0.02 0.08 -0.04 2.56 2.12 2j4bE1 MET 19 HE3 -0.21 -0.00 -0.05 -0.04 2.10 1.79 2j4bE1 GLU 20 H -0.17 0.11 -0.12 -0.55 8.60 7.88 2j4bE1 GLU 20 HA -0.03 0.10 0.41 -0.75 4.29 4.02 2j4bE1 GLU 20 HB2 -0.15 0.04 0.05 -0.04 2.09 1.98 2j4bE1 GLU 20 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2j4bE1 GLU 20 HG2 0.23 0.03 -0.24 -0.04 2.34 2.31 2j4bE1 GLU 20 HG3 0.44 -0.01 -0.01 -0.04 2.34 2.72 2j4bE1 THR 21 H 0.02 0.08 -0.31 -0.55 8.28 7.52 2j4bE1 THR 21 HA 0.10 0.03 0.39 -0.75 4.39 4.16 2j4bE1 THR 21 HB 0.02 0.26 0.10 -0.04 4.32 4.66 2j4bE1 THR 21 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 2j4bE1 SER 22 H 0.05 0.67 -0.14 -0.55 8.46 8.48 2j4bE1 SER 22 HA 0.07 0.05 0.45 -0.75 4.49 4.31 2j4bE1 SER 22 HB2 0.11 0.06 0.09 -0.04 3.95 4.17 2j4bE1 SER 22 HB3 0.09 -0.09 0.04 -0.04 3.93 3.94 2j4bE1 TYR 23 H 0.21 0.58 -0.12 -0.55 8.29 8.41 2j4bE1 TYR 23 HA 0.12 -0.01 0.44 -0.75 4.56 4.36 2j4bE1 TYR 23 HB2 0.16 0.02 0.06 -0.04 3.06 3.26 2j4bE1 TYR 23 HB3 0.16 0.12 0.17 -0.04 2.98 3.38 2j4bE1 TYR 23 HD2 -0.08 0.00 -0.12 -0.04 7.15 6.91 2j4bE1 TYR 23 HE2 -0.41 0.08 -0.01 -0.04 6.85 6.47 2j4bE1 VAL 24 H 0.20 0.59 -0.16 -0.55 8.24 8.32 2j4bE1 VAL 24 HA -0.04 0.00 0.34 -0.75 4.13 3.68 2j4bE1 VAL 24 HB 0.14 0.11 0.15 -0.04 2.12 2.48 2j4bE1 VAL 24 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 2j4bE1 VAL 24 HG23 0.27 0.02 0.01 -0.04 0.95 1.21 2j4bE1 SER 25 H 0.10 0.53 -0.16 -0.55 8.46 8.38 2j4bE1 SER 25 HA 0.14 0.01 0.44 -0.75 4.49 4.33 2j4bE1 SER 25 HB2 0.12 0.08 0.16 -0.04 3.95 4.26 2j4bE1 SER 25 HB3 0.18 -0.04 0.01 -0.04 3.93 4.04 2j4bE1 LEU 26 H 0.11 0.63 -0.12 -0.55 8.37 8.44 2j4bE1 LEU 26 HA 0.19 0.01 0.48 -0.75 4.35 4.28 2j4bE1 LEU 26 HB2 0.15 0.03 0.11 -0.04 1.64 1.88 2j4bE1 LEU 26 HB3 -0.00 0.11 0.16 -0.04 1.64 1.87 2j4bE1 LEU 26 HG 0.09 -0.00 -0.18 -0.04 1.64 1.50 2j4bE1 LEU 26 HD13 0.14 -0.02 -0.00 -0.04 0.93 1.00 2j4bE1 LEU 26 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 2j4bE1 LYS 27 H -0.14 0.68 -0.04 -0.55 8.42 8.36 2j4bE1 LYS 27 HA -0.09 -0.02 0.35 -0.75 4.32 3.80 2j4bE1 LYS 27 HB2 -0.49 0.03 0.10 -0.04 1.87 1.46 2j4bE1 LYS 27 HB3 -0.16 0.12 0.15 -0.04 1.79 1.86 2j4bE1 LYS 27 HG2 -0.05 -0.00 -0.20 -0.04 1.46 1.17 2j4bE1 LYS 27 HG3 -0.12 -0.04 0.03 -0.04 1.46 1.29 2j4bE1 LYS 27 HD2 -0.17 -0.01 -0.02 -0.04 1.69 1.44 2j4bE1 LYS 27 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 2j4bE1 LYS 27 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 2j4bE1 LYS 27 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2j4bE1 THR 28 H 0.04 0.57 -0.23 -0.55 8.28 8.11 2j4bE1 THR 28 HA 0.02 0.01 0.37 -0.75 4.39 4.03 2j4bE1 THR 28 HB 0.12 0.07 0.15 -0.04 4.32 4.62 2j4bE1 THR 28 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.13 2j4bE1 TRP 29 H 0.20 0.55 -0.09 -0.55 7.97 8.08 2j4bE1 TRP 29 HA -0.13 0.00 0.44 -0.75 4.62 4.17 2j4bE1 TRP 29 HB2 -0.33 0.01 0.13 -0.04 3.23 3.00 2j4bE1 TRP 29 HB3 -0.67 0.12 0.20 -0.04 3.23 2.84 2j4bE1 TRP 29 HD1 -0.09 0.00 -0.00 -0.04 7.22 7.09 2j4bE1 TRP 29 HE1 -0.06 -0.02 -0.04 -0.04 10.20 10.04 2j4bE1 TRP 29 HE3 -0.47 0.13 -0.10 -0.04 7.59 7.11 2j4bE1 TRP 29 HZ2 -0.11 -0.03 -0.13 -0.04 7.44 7.13 2j4bE1 TRP 29 HZ3 -0.15 -0.01 -0.08 -0.04 7.13 6.84 2j4bE1 TRP 29 HH2 -0.12 -0.06 -0.24 -0.04 7.19 6.73 2j4bE1 ILE 30 H 0.08 0.85 -0.09 -0.55 8.25 8.54 2j4bE1 ILE 30 HA -0.53 -0.06 0.34 -0.75 4.18 3.17 2j4bE1 ILE 30 HB -0.02 0.10 0.07 -0.04 1.89 2.00 2j4bE1 ILE 30 HG12 0.14 -0.11 -0.07 -0.04 1.49 1.42 2j4bE1 ILE 30 HG13 0.35 0.10 -0.01 -0.04 1.21 1.60 2j4bE1 ILE 30 HG23 -0.05 -0.04 -0.18 -0.04 0.93 0.63 2j4bE1 ILE 30 HD13 0.10 -0.02 -0.20 -0.04 0.88 0.72 2j4bE1 GLU 31 H -0.09 0.58 -0.22 -0.55 8.60 8.32 2j4bE1 GLU 31 HA -0.09 -0.02 0.50 -0.75 4.29 3.93 2j4bE1 GLU 31 HB2 -0.05 0.13 0.18 -0.04 2.09 2.31 2j4bE1 GLU 31 HB3 -0.05 -0.08 0.07 -0.04 1.99 1.90 2j4bE1 GLU 31 HG2 -0.04 -0.07 0.04 -0.04 2.34 2.23 2j4bE1 GLU 31 HG3 -0.05 0.08 0.06 -0.04 2.34 2.39 2j4bE1 ASP 32 H -0.21 0.39 -0.36 -0.55 8.40 7.67 2j4bE1 ASP 32 HA -0.11 0.09 0.70 -0.75 4.63 4.56 2j4bE1 ASP 32 HB2 -0.17 0.08 0.14 -0.04 2.71 2.72 2j4bE1 ASP 32 HB3 -0.09 -0.11 0.15 -0.04 2.70 2.61 2j4bE1 SER 33 H -0.33 0.29 -0.41 -0.55 8.46 7.46 2j4bE1 SER 33 HA -0.26 0.08 0.58 -0.75 4.49 4.14 2j4bE1 SER 33 HB2 -0.28 -0.19 0.13 -0.04 3.95 3.56 2j4bE1 SER 33 HB3 -0.92 0.11 0.05 -0.04 3.93 3.12 2j4bE1 LEU 34 H 0.07 0.07 0.15 -0.55 8.37 8.12 2j4bE1 LEU 34 HA -0.07 0.17 0.60 -0.75 4.35 4.29 2j4bE1 LEU 34 HB2 0.06 0.11 0.16 -0.04 1.64 1.93 2j4bE1 LEU 34 HB3 -0.19 -0.13 0.11 -0.04 1.64 1.39 2j4bE1 LEU 34 HG -0.22 -0.20 0.05 -0.04 1.64 1.24 2j4bE1 LEU 34 HD13 -0.06 0.04 0.08 -0.04 0.93 0.95 2j4bE1 LEU 34 HD23 -0.20 0.02 0.03 -0.04 0.89 0.69 2j4bE1 ASP 35 H -0.10 0.22 0.20 -0.55 8.40 8.17 2j4bE1 ASP 35 HA -0.08 0.13 0.32 -0.75 4.63 4.25 2j4bE1 ASP 35 HB2 -0.08 0.07 0.19 -0.04 2.71 2.85 2j4bE1 ASP 35 HB3 -0.10 -0.01 0.06 -0.04 2.70 2.61 2j4bE1 LEU 36 H -0.27 0.08 -0.22 -0.55 8.37 7.42 2j4bE1 LEU 36 HA -0.19 0.09 0.35 -0.75 4.35 3.85 2j4bE1 LEU 36 HB2 -0.38 0.01 0.09 -0.04 1.64 1.32 2j4bE1 LEU 36 HB3 -1.06 -0.01 -0.02 -0.04 1.64 0.52 2j4bE1 LEU 36 HG -0.28 -0.02 0.00 -0.04 1.64 1.31 2j4bE1 LEU 36 HD13 -0.15 0.01 0.05 -0.04 0.93 0.81 2j4bE1 LEU 36 HD23 -0.36 0.00 -0.01 -0.04 0.89 0.48 2j4bE1 PHE 37 H -0.24 0.44 -0.31 -0.55 8.34 7.67 2j4bE1 PHE 37 HA 0.04 0.08 0.80 -0.75 4.62 4.79 2j4bE1 PHE 37 HB2 -0.06 0.12 0.07 -0.04 3.15 3.24 2j4bE1 PHE 37 HB3 0.05 -0.02 0.06 -0.04 3.06 3.11 2j4bE1 PHE 37 HD2 0.06 -0.04 -0.01 -0.04 7.28 7.25 2j4bE1 PHE 37 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.30 2j4bE1 PHE 37 HZ -0.43 0.04 -0.03 -0.04 7.32 6.86 2j4bE1 LYS 38 H 0.00 0.48 0.03 -0.55 8.42 8.39 2j4bE1 LYS 38 HA -0.02 0.04 0.41 -0.75 4.32 3.99 2j4bE1 LYS 38 HB2 -0.08 0.12 -0.06 -0.04 1.87 1.81 2j4bE1 LYS 38 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.80 2j4bE1 LYS 38 HG2 -0.02 -0.07 -0.18 -0.04 1.46 1.14 2j4bE1 LYS 38 HG3 -0.06 0.09 -0.02 -0.04 1.46 1.43 2j4bE1 LYS 38 HD2 -0.05 -0.08 -0.02 -0.04 1.69 1.50 2j4bE1 LYS 38 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2j4bE1 LYS 38 HE2 -0.10 0.18 0.11 -0.04 2.99 3.13 2j4bE1 LYS 38 HE3 -0.09 -0.02 -0.13 -0.04 2.99 2.71 2j4bE1 ASN 39 H 0.00 0.44 -0.25 -0.55 8.53 8.17 2j4bE1 ASN 39 HA 0.02 0.04 0.36 -0.75 4.76 4.43 2j4bE1 ASN 39 HB2 -0.01 0.13 0.10 -0.04 2.88 3.06 2j4bE1 ASN 39 HB3 0.02 0.00 -0.01 -0.04 2.79 2.76 2j4bE1 ASN 39 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.97 2j4bE1 ASN 39 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 2j4bE1 ASP 40 H 0.09 0.22 -0.30 -0.55 8.40 7.86 2j4bE1 ASP 40 HA 0.09 0.16 0.68 -0.75 4.63 4.81 2j4bE1 ASP 40 HB2 0.16 0.10 0.22 -0.04 2.71 3.15 2j4bE1 ASP 40 HB3 0.15 -0.05 0.18 -0.04 2.70 2.93 2j4bE1 LEU 41 H 0.09 0.27 -0.15 -0.55 8.37 8.04 2j4bE1 LEU 41 HA 0.15 0.08 0.62 -0.75 4.35 4.44 2j4bE1 LEU 41 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 2j4bE1 LEU 41 HB3 0.14 -0.03 -0.01 -0.04 1.64 1.69 2j4bE1 LEU 41 HG 0.15 0.11 -0.04 -0.04 1.64 1.82 2j4bE1 LEU 41 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2j4bE1 LEU 41 HD23 0.24 0.02 -0.10 -0.04 0.89 1.01 2j4bE1 LEU 42 H 0.06 0.63 0.05 -0.55 8.37 8.57 2j4bE1 LEU 42 HA 0.06 -0.00 0.37 -0.75 4.35 4.03 2j4bE1 LEU 42 HB2 0.05 0.14 0.12 -0.04 1.64 1.91 2j4bE1 LEU 42 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.59 2j4bE1 LEU 42 HG 0.00 0.02 0.02 -0.04 1.64 1.64 2j4bE1 LEU 42 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 2j4bE1 LEU 42 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.85 2j4bE1 PRO 43 HA 0.16 0.02 0.43 -0.51 4.44 4.54 2j4bE1 PRO 43 HB2 0.16 0.05 -0.02 -0.04 2.28 2.43 2j4bE1 PRO 43 HB3 0.14 -0.01 0.12 -0.04 2.02 2.23 2j4bE1 PRO 43 HG2 0.09 0.09 0.12 -0.04 2.03 2.28 2j4bE1 PRO 43 HG3 0.07 -0.01 0.09 -0.04 2.03 2.13 2j4bE1 PRO 43 HD2 0.11 0.23 -0.60 -0.04 3.68 3.38 2j4bE1 PRO 43 HD3 0.08 0.15 -0.00 -0.04 3.65 3.84 2j4bE1 LEU 44 H 0.15 0.39 -0.57 -0.55 8.37 7.80 2j4bE1 LEU 44 HA 0.18 0.07 0.43 -0.75 4.35 4.28 2j4bE1 LEU 44 HB2 0.16 0.01 0.04 -0.04 1.64 1.81 2j4bE1 LEU 44 HB3 0.15 0.17 0.06 -0.04 1.64 1.98 2j4bE1 LEU 44 HG 0.14 -0.02 0.00 -0.04 1.64 1.73 2j4bE1 LEU 44 HD13 0.12 -0.00 -0.06 -0.04 0.93 0.94 2j4bE1 LEU 44 HD23 0.14 -0.02 -0.35 -0.04 0.89 0.62 2j4bE1 LEU 45 H 0.17 0.45 -0.17 -0.55 8.37 8.27 2j4bE1 LEU 45 HA 0.26 -0.02 0.32 -0.75 4.35 4.15 2j4bE1 LEU 45 HB2 0.27 0.19 0.10 -0.04 1.64 2.16 2j4bE1 LEU 45 HB3 0.36 -0.05 0.00 -0.04 1.64 1.91 2j4bE1 LEU 45 HG 0.08 0.09 0.09 -0.04 1.64 1.85 2j4bE1 LEU 45 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.81 2j4bE1 LEU 45 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.65 2j4bE1 TYR 46 H 0.24 0.28 -0.34 -0.55 8.29 7.91 2j4bE1 TYR 46 HA -0.88 0.02 0.32 -0.75 4.56 3.26 2j4bE1 TYR 46 HB2 -0.12 -0.05 0.06 -0.04 3.06 2.90 2j4bE1 TYR 46 HB3 -0.07 0.19 0.11 -0.04 2.98 3.17 2j4bE1 TYR 46 HD2 -0.47 0.04 -0.03 -0.04 7.15 6.65 2j4bE1 TYR 46 HE2 0.11 0.01 -0.05 -0.04 6.85 6.88 2j4bE1 PRO 47 HA -0.30 0.03 0.47 -0.51 4.44 4.13 2j4bE1 PRO 47 HB2 0.07 0.07 -0.08 -0.04 2.28 2.29 2j4bE1 PRO 47 HB3 -0.60 0.03 0.06 -0.04 2.02 1.46 2j4bE1 PRO 47 HG2 0.08 0.17 0.07 -0.04 2.03 2.31 2j4bE1 PRO 47 HG3 0.05 0.04 0.00 -0.04 2.03 2.08 2j4bE1 PRO 47 HD2 0.11 0.12 -0.14 -0.04 3.68 3.73 2j4bE1 PRO 47 HD3 -0.05 0.09 0.10 -0.04 3.65 3.75 2j4bE1 LEU 48 H 0.12 0.49 -0.28 -0.55 8.37 8.15 2j4bE1 LEU 48 HA 0.21 0.02 0.46 -0.75 4.35 4.29 2j4bE1 LEU 48 HB2 0.20 0.11 0.02 -0.04 1.64 1.93 2j4bE1 LEU 48 HB3 0.36 0.08 0.07 -0.04 1.64 2.11 2j4bE1 LEU 48 HG 0.44 -0.04 -0.18 -0.04 1.64 1.82 2j4bE1 LEU 48 HD13 0.22 -0.02 -0.00 -0.04 0.93 1.09 2j4bE1 LEU 48 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 2j4bE1 PHE 49 H 0.26 0.78 -0.11 -0.55 8.34 8.72 2j4bE1 PHE 49 HA 0.01 -0.08 0.40 -0.75 4.62 4.19 2j4bE1 PHE 49 HB2 0.00 -0.01 0.08 -0.04 3.15 3.19 2j4bE1 PHE 49 HB3 -0.34 0.26 0.25 -0.04 3.06 3.19 2j4bE1 PHE 49 HD2 -0.61 0.02 -0.09 -0.04 7.28 6.56 2j4bE1 PHE 49 HE2 -0.49 0.01 -0.12 -0.04 7.38 6.75 2j4bE1 PHE 49 HZ -0.94 0.09 -0.00 -0.04 7.32 6.43 2j4bE1 ILE 50 H -0.30 0.50 -0.16 -0.55 8.25 7.74 2j4bE1 ILE 50 HA -0.76 0.01 0.43 -0.75 4.18 3.11 2j4bE1 ILE 50 HB -0.80 0.12 0.12 -0.04 1.89 1.29 2j4bE1 ILE 50 HG12 -0.84 0.18 0.03 -0.04 1.49 0.82 2j4bE1 ILE 50 HG13 -1.20 -0.02 -0.05 -0.04 1.21 -0.11 2j4bE1 ILE 50 HG23 -2.20 -0.01 -0.14 -0.04 0.93 -1.46 2j4bE1 ILE 50 HD13 -0.59 -0.02 -0.05 -0.04 0.88 0.17 2j4bE1 HIS 51 H -0.07 0.64 -0.10 -0.55 8.41 8.34 2j4bE1 HIS 51 HA -0.03 0.04 0.43 -0.75 4.63 4.32 2j4bE1 HIS 51 HB2 0.08 0.11 0.15 -0.04 3.26 3.56 2j4bE1 HIS 51 HB3 0.13 -0.09 -0.02 -0.04 3.20 3.18 2j4bE1 HIS 51 HD2 -0.03 -0.08 0.02 -0.04 6.97 6.85 2j4bE1 HIS 51 HE1 -0.20 0.09 -0.01 -0.04 7.75 7.59 2j4bE1 ILE 52 H 0.04 0.56 -0.24 -0.55 8.25 8.06 2j4bE1 ILE 52 HA -0.02 -0.01 0.40 -0.75 4.18 3.79 2j4bE1 ILE 52 HB -0.23 0.16 0.06 -0.04 1.89 1.84 2j4bE1 ILE 52 HG12 -0.09 -0.14 -0.05 -0.04 1.49 1.18 2j4bE1 ILE 52 HG13 0.22 0.21 0.01 -0.04 1.21 1.61 2j4bE1 ILE 52 HG23 -0.69 -0.04 -0.19 -0.04 0.93 -0.03 2j4bE1 ILE 52 HD13 0.11 -0.02 -0.18 -0.04 0.88 0.76 2j4bE1 TYR 53 H -0.11 0.51 -0.22 -0.55 8.29 7.92 2j4bE1 TYR 53 HA -0.11 -0.04 0.46 -0.75 4.56 4.11 2j4bE1 TYR 53 HB2 -0.36 0.11 0.15 -0.04 3.06 2.92 2j4bE1 TYR 53 HB3 -0.54 0.18 0.22 -0.04 2.98 2.80 2j4bE1 TYR 53 HD2 -0.20 -0.01 0.03 -0.04 7.15 6.93 2j4bE1 TYR 53 HE2 0.01 0.00 -0.18 -0.04 6.85 6.64 2j4bE1 PHE 54 H -0.20 0.67 -0.07 -0.55 8.34 8.19 2j4bE1 PHE 54 HA -0.28 -0.03 0.26 -0.75 4.62 3.81 2j4bE1 PHE 54 HB2 -0.07 0.12 0.11 -0.04 3.15 3.26 2j4bE1 PHE 54 HB3 -0.07 -0.04 -0.01 -0.04 3.06 2.89 2j4bE1 PHE 54 HD2 -0.22 -0.02 -0.09 -0.04 7.28 6.91 2j4bE1 PHE 54 HE2 -0.13 0.03 -0.02 -0.04 7.38 7.22 2j4bE1 PHE 54 HZ -0.39 -0.05 -0.02 -0.04 7.32 6.82 2j4bE1 ASP 55 H 0.07 0.53 -0.37 -0.55 8.40 8.08 2j4bE1 ASP 55 HA 0.05 0.03 0.49 -0.75 4.63 4.45 2j4bE1 ASP 55 HB2 0.02 0.06 0.18 -0.04 2.71 2.93 2j4bE1 ASP 55 HB3 0.01 -0.10 0.01 -0.04 2.70 2.58 2j4bE1 LEU 56 H -0.09 0.71 -0.03 -0.55 8.37 8.42 2j4bE1 LEU 56 HA -0.08 -0.01 0.42 -0.75 4.35 3.93 2j4bE1 LEU 56 HB2 -0.08 0.15 0.17 -0.04 1.64 1.83 2j4bE1 LEU 56 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 2j4bE1 LEU 56 HG -0.20 0.22 0.08 -0.04 1.64 1.70 2j4bE1 LEU 56 HD13 -0.21 -0.04 -0.16 -0.04 0.93 0.48 2j4bE1 LEU 56 HD23 -0.13 -0.05 0.00 -0.04 0.89 0.67 2j4bE1 ILE 57 H -0.13 0.60 -0.18 -0.55 8.25 7.99 2j4bE1 ILE 57 HA -0.08 -0.05 0.29 -0.75 4.18 3.59 2j4bE1 ILE 57 HB -0.12 0.20 0.03 -0.04 1.89 1.95 2j4bE1 ILE 57 HG12 -0.15 0.02 -0.14 -0.04 1.49 1.18 2j4bE1 ILE 57 HG13 -0.32 0.02 -0.04 -0.04 1.21 0.83 2j4bE1 ILE 57 HG23 -0.09 -0.01 -0.47 -0.04 0.93 0.33 2j4bE1 ILE 57 HD13 -0.50 0.00 -0.28 -0.04 0.88 0.06 2j4bE1 GLN 58 H -0.04 0.60 -0.21 -0.55 8.47 8.28 2j4bE1 GLN 58 HA -0.03 -0.07 0.38 -0.75 4.36 3.88 2j4bE1 GLN 58 HB2 0.00 0.22 0.17 -0.04 2.15 2.50 2j4bE1 GLN 58 HB3 0.00 0.08 0.11 -0.04 2.02 2.18 2j4bE1 GLN 58 HG2 -0.01 -0.04 0.10 -0.04 2.40 2.41 2j4bE1 GLN 58 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.35 2j4bE1 GLN 58 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 2j4bE1 GLN 58 HE22 0.01 -0.04 0.00 -0.04 7.69 7.63 2j4bE1 GLN 59 H -0.04 0.41 -0.40 -0.55 8.47 7.90 2j4bE1 GLN 59 HA -0.02 0.10 0.66 -0.75 4.36 4.35 2j4bE1 GLN 59 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2j4bE1 GLN 59 HB3 -0.03 -0.07 0.18 -0.04 2.02 2.05 2j4bE1 GLN 59 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.34 2j4bE1 GLN 59 HG3 -0.02 0.04 -0.06 -0.04 2.39 2.31 2j4bE1 GLN 59 HE21 -0.06 -0.09 -0.04 -0.04 6.97 6.74 2j4bE1 GLN 59 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 2j4bE1 ASN 60 H -0.04 0.45 -0.60 -0.55 8.53 7.80 2j4bE1 ASN 60 HA -0.04 0.02 0.35 -0.75 4.76 4.34 2j4bE1 ASN 60 HB2 -0.03 0.16 -0.09 -0.04 2.88 2.88 2j4bE1 ASN 60 HB3 -0.03 -0.10 0.25 -0.04 2.79 2.88 2j4bE1 ASN 60 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 2j4bE1 ASN 60 HD22 -0.02 0.02 -0.10 -0.04 7.74 7.59 2j4bE1 LYS 61 H -0.04 0.69 -0.23 -0.55 8.42 8.29 2j4bE1 LYS 61 HA -0.03 0.14 0.88 -0.75 4.32 4.55 2j4bE1 LYS 61 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.93 2j4bE1 LYS 61 HB3 -0.02 -0.12 0.13 -0.04 1.79 1.73 2j4bE1 LYS 61 HG2 -0.03 0.12 -0.17 -0.04 1.46 1.34 2j4bE1 LYS 61 HG3 -0.04 0.11 -0.13 -0.04 1.46 1.36 2j4bE1 LYS 61 HD2 -0.05 -0.08 0.03 -0.04 1.69 1.55 2j4bE1 LYS 61 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.59 2j4bE1 LYS 61 HE2 -0.03 0.13 0.01 -0.04 2.99 3.06 2j4bE1 LYS 61 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 2j4bE1 THR 62 H -0.03 0.28 -0.16 -0.55 8.28 7.81 2j4bE1 THR 62 HA -0.04 0.13 0.32 -0.75 4.39 4.05 2j4bE1 THR 62 HB -0.05 -0.05 0.11 -0.04 4.32 4.28 2j4bE1 THR 62 HG23 -0.07 0.02 0.03 -0.04 1.22 1.15 2j4bE1 ASP 63 H -0.03 0.14 -0.05 -0.55 8.40 7.92 2j4bE1 ASP 63 HA -0.03 0.11 0.40 -0.75 4.63 4.36 2j4bE1 ASP 63 HB2 -0.01 -0.00 0.05 -0.04 2.71 2.71 2j4bE1 ASP 63 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 2j4bE1 GLU 64 H 0.00 0.12 -0.34 -0.55 8.60 7.84 2j4bE1 GLU 64 HA 0.05 0.08 0.43 -0.75 4.29 4.09 2j4bE1 GLU 64 HB2 -0.00 0.12 0.07 -0.04 2.09 2.24 2j4bE1 GLU 64 HB3 0.01 -0.01 0.03 -0.04 1.99 1.99 2j4bE1 GLU 64 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 2j4bE1 GLU 64 HG3 0.02 0.01 -0.01 -0.04 2.34 2.31 2j4bE1 ALA 65 H 0.03 0.39 -0.26 -0.55 8.40 8.02 2j4bE1 ALA 65 HA 0.19 0.00 0.47 -0.75 4.34 4.25 2j4bE1 ALA 65 HB3 -0.03 0.06 0.07 -0.04 1.41 1.47 2j4bE1 LYS 66 H 0.10 0.45 -0.12 -0.55 8.42 8.29 2j4bE1 LYS 66 HA 0.26 0.08 0.47 -0.75 4.32 4.38 2j4bE1 LYS 66 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 2j4bE1 LYS 66 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2j4bE1 LYS 66 HG2 0.13 0.05 -0.00 -0.04 1.46 1.60 2j4bE1 LYS 66 HG3 -0.07 0.13 0.05 -0.04 1.46 1.53 2j4bE1 LYS 66 HD2 -0.23 -0.01 -0.01 -0.04 1.69 1.41 2j4bE1 LYS 66 HD3 -1.19 0.05 -0.04 -0.04 1.68 0.46 2j4bE1 LYS 66 HE2 -0.44 -0.04 -0.08 -0.04 2.99 2.39 2j4bE1 LYS 66 HE3 -0.24 -0.03 -0.03 -0.04 2.99 2.65 2j4bE1 GLU 67 H 0.11 0.51 -0.13 -0.55 8.60 8.54 2j4bE1 GLU 67 HA 0.08 0.02 0.39 -0.75 4.29 4.03 2j4bE1 GLU 67 HB2 0.07 0.09 0.15 -0.04 2.09 2.35 2j4bE1 GLU 67 HB3 0.11 0.04 0.11 -0.04 1.99 2.22 2j4bE1 GLU 67 HG2 0.06 -0.01 -0.09 -0.04 2.34 2.27 2j4bE1 GLU 67 HG3 0.04 -0.01 0.05 -0.04 2.34 2.37 2j4bE1 PHE 68 H 0.30 0.53 -0.19 -0.55 8.34 8.42 2j4bE1 PHE 68 HA 0.15 -0.00 0.45 -0.75 4.62 4.46 2j4bE1 PHE 68 HB2 0.10 0.02 0.11 -0.04 3.15 3.34 2j4bE1 PHE 68 HB3 0.11 0.13 0.15 -0.04 3.06 3.42 2j4bE1 PHE 68 HD2 0.04 0.03 -0.06 -0.04 7.28 7.24 2j4bE1 PHE 68 HE2 -0.36 0.09 0.02 -0.04 7.38 7.08 2j4bE1 PHE 68 HZ -1.08 -0.00 -0.06 -0.04 7.32 6.14 2j4bE1 PHE 69 H 0.34 0.62 -0.10 -0.55 8.34 8.64 2j4bE1 PHE 69 HA -0.16 -0.01 0.31 -0.75 4.62 4.00 2j4bE1 PHE 69 HB2 -0.51 0.10 0.14 -0.04 3.15 2.84 2j4bE1 PHE 69 HB3 -0.04 0.06 0.18 -0.04 3.06 3.21 2j4bE1 PHE 69 HD2 -0.79 -0.00 -0.13 -0.04 7.28 6.32 2j4bE1 PHE 69 HE2 -0.07 -0.03 -0.08 -0.04 7.38 7.16 2j4bE1 PHE 69 HZ 0.11 0.19 -0.04 -0.04 7.32 7.54 2j4bE1 GLU 70 H 0.22 0.64 -0.04 -0.55 8.60 8.88 2j4bE1 GLU 70 HA 0.08 0.00 0.42 -0.75 4.29 4.04 2j4bE1 GLU 70 HB2 0.07 0.09 0.07 -0.04 2.09 2.27 2j4bE1 GLU 70 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 2j4bE1 GLU 70 HG2 0.18 0.15 0.07 -0.04 2.34 2.70 2j4bE1 GLU 70 HG3 0.11 -0.05 0.01 -0.04 2.34 2.36 2j4bE1 LYS 71 H -0.06 0.33 -0.56 -0.55 8.42 7.58 2j4bE1 LYS 71 HA -0.20 0.02 0.32 -0.75 4.32 3.71 2j4bE1 LYS 71 HB2 -0.16 0.10 0.13 -0.04 1.87 1.90 2j4bE1 LYS 71 HB3 -0.38 0.06 0.21 -0.04 1.79 1.64 2j4bE1 LYS 71 HG2 -1.45 -0.03 -0.12 -0.04 1.46 -0.18 2j4bE1 LYS 71 HG3 -0.43 -0.04 0.07 -0.04 1.46 1.03 2j4bE1 LYS 71 HD2 -0.12 -0.01 -0.02 -0.04 1.69 1.50 2j4bE1 LYS 71 HD3 -0.11 -0.02 -0.06 -0.04 1.68 1.45 2j4bE1 LYS 71 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2j4bE1 LYS 71 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2j4bE1 TYR 72 H -0.12 0.48 -0.08 -0.55 8.29 8.02 2j4bE1 TYR 72 HA -0.15 0.17 0.93 -0.75 4.56 4.77 2j4bE1 TYR 72 HB2 -0.31 0.10 0.02 -0.04 3.06 2.82 2j4bE1 TYR 72 HB3 -0.09 -0.07 0.11 -0.04 2.98 2.89 2j4bE1 TYR 72 HD2 -0.50 0.04 -0.01 -0.04 7.15 6.64 2j4bE1 TYR 72 HE2 0.19 -0.03 -0.04 -0.04 6.85 6.93 2j4bE1 ARG 73 H -0.17 0.40 -0.11 -0.55 8.46 8.02 2j4bE1 ARG 73 HA -0.59 0.04 0.37 -0.75 4.34 3.40 2j4bE1 ARG 73 HB2 -0.25 -0.09 -0.00 -0.04 1.90 1.52 2j4bE1 ARG 73 HB3 -0.59 0.12 0.09 -0.04 1.80 1.38 2j4bE1 ARG 73 HG2 -0.13 0.15 0.10 -0.04 1.67 1.75 2j4bE1 ARG 73 HG3 -0.11 -0.07 -0.10 -0.04 1.67 1.36 2j4bE1 ARG 73 HD2 -0.04 0.01 -0.13 -0.04 3.22 3.03 2j4bE1 ARG 73 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 2j4bE1 GLY 74 H -0.15 0.20 -0.40 -0.55 8.43 7.53 2j4bE1 GLY 74 HA2 -0.07 0.05 0.21 -0.51 4.01 3.69 2j4bE1 GLY 74 HA3 -0.09 0.08 0.20 -0.51 4.01 3.69 2j4bE1 ASP 75 H -0.30 0.34 -0.43 -0.55 8.40 7.46 2j4bE1 ASP 75 HA -0.15 0.05 0.42 -0.75 4.63 4.19 2j4bE1 ASP 75 HB2 -0.95 0.19 0.03 -0.04 2.71 1.94 2j4bE1 ASP 75 HB3 -0.41 -0.04 0.05 -0.04 2.70 2.25 2j4bE1 HIS 76 H -0.28 0.45 -0.56 -0.55 8.41 7.47 2j4bE1 HIS 76 HA -0.10 0.14 0.74 -0.75 4.63 4.66 2j4bE1 HIS 76 HB2 -0.13 0.07 0.10 -0.04 3.26 3.26 2j4bE1 HIS 76 HB3 -0.13 -0.06 0.08 -0.04 3.20 3.04 2j4bE1 HIS 76 HD2 -0.94 0.05 -0.00 -0.04 6.97 6.04 2j4bE1 HIS 76 HE1 0.11 -0.07 -0.41 -0.04 7.75 7.33 2j4bE1 TYR 77 H 0.24 0.36 -0.26 -0.55 8.29 8.08 2j4bE1 TYR 77 HA -0.05 0.06 0.30 -0.75 4.56 4.11 2j4bE1 TYR 77 HB2 -0.04 -0.02 0.07 -0.04 3.06 3.03 2j4bE1 TYR 77 HB3 -0.06 0.16 0.12 -0.04 2.98 3.16 2j4bE1 TYR 77 HD2 -0.05 0.07 -0.07 -0.04 7.15 7.06 2j4bE1 TYR 77 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.80 2j4bE1 ASN 78 H -0.78 0.12 -0.32 -0.55 8.53 7.00 2j4bE1 ASN 78 HA -0.28 0.08 0.43 -0.75 4.76 4.23 2j4bE1 ASN 78 HB2 -0.23 0.03 0.04 -0.04 2.88 2.67 2j4bE1 ASN 78 HB3 -0.46 0.01 0.09 -0.04 2.79 2.39 2j4bE1 ASN 78 HD21 -0.12 0.04 -0.00 -0.04 7.03 6.90 2j4bE1 ASN 78 HD22 -0.16 0.01 0.00 -0.04 7.74 7.55 2j4bE1 LYS 79 H -0.18 0.73 -0.41 -0.55 8.42 8.01 2j4bE1 LYS 79 HA -0.15 0.15 0.85 -0.75 4.32 4.42 2j4bE1 LYS 79 HB2 -0.45 0.10 0.10 -0.04 1.87 1.58 2j4bE1 LYS 79 HB3 -0.48 -0.08 0.16 -0.04 1.79 1.36 2j4bE1 LYS 79 HG2 -0.32 -0.12 -0.37 -0.04 1.46 0.61 2j4bE1 LYS 79 HG3 -0.81 0.02 -0.03 -0.04 1.46 0.60 2j4bE1 LYS 79 HD2 -0.27 0.04 -0.03 -0.04 1.69 1.39 2j4bE1 LYS 79 HD3 -0.75 -0.01 -0.01 -0.04 1.68 0.87 2j4bE1 LYS 79 HE2 -0.14 0.10 -0.13 -0.04 2.99 2.78 2j4bE1 LYS 79 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2j4bE1 SER 80 H -0.05 0.47 -0.15 -0.55 8.46 8.18 2j4bE1 SER 80 HA 0.00 0.07 0.34 -0.75 4.49 4.15 2j4bE1 SER 80 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2j4bE1 SER 80 HB3 0.01 0.17 0.17 -0.04 3.93 4.24 2j4bE1 GLU 81 H -0.04 0.16 -0.18 -0.55 8.60 8.00 2j4bE1 GLU 81 HA -0.04 0.09 0.39 -0.75 4.29 3.98 2j4bE1 GLU 81 HB2 -0.05 0.01 0.00 -0.04 2.09 2.02 2j4bE1 GLU 81 HB3 -0.05 0.03 0.05 -0.04 1.99 1.97 2j4bE1 GLU 81 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 2j4bE1 GLU 81 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 2j4bE1 GLU 82 H -0.05 0.15 -0.30 -0.55 8.60 7.86 2j4bE1 GLU 82 HA -0.21 0.08 0.47 -0.75 4.29 3.87 2j4bE1 GLU 82 HB2 0.10 0.09 0.07 -0.04 2.09 2.31 2j4bE1 GLU 82 HB3 0.02 0.02 0.04 -0.04 1.99 2.02 2j4bE1 GLU 82 HG2 -0.03 -0.06 -0.04 -0.04 2.34 2.16 2j4bE1 GLU 82 HG3 -0.03 -0.02 0.07 -0.04 2.34 2.32 2j4bE1 ILE 83 H 0.07 0.78 0.10 -0.55 8.25 8.65 2j4bE1 ILE 83 HA 0.45 0.02 0.44 -0.75 4.18 4.33 2j4bE1 ILE 83 HB 0.08 0.05 0.07 -0.04 1.89 2.05 2j4bE1 ILE 83 HG12 0.43 -0.04 0.02 -0.04 1.49 1.85 2j4bE1 ILE 83 HG13 0.20 0.08 0.02 -0.04 1.21 1.47 2j4bE1 ILE 83 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 2j4bE1 ILE 83 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2j4bE1 LYS 84 H 0.02 0.45 -0.49 -0.55 8.42 7.84 2j4bE1 LYS 84 HA 0.09 0.00 0.39 -0.75 4.32 4.05 2j4bE1 LYS 84 HB2 0.01 0.11 0.11 -0.04 1.87 2.07 2j4bE1 LYS 84 HB3 -0.05 0.19 0.08 -0.04 1.79 1.97 2j4bE1 LYS 84 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.30 2j4bE1 LYS 84 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 2j4bE1 LYS 84 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 2j4bE1 LYS 84 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2j4bE1 LYS 84 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2j4bE1 LYS 84 HE3 -0.03 0.07 0.00 -0.04 2.99 3.00 2j4bE1 GLN 85 H -0.18 0.31 -0.29 -0.55 8.47 7.77 2j4bE1 GLN 85 HA -0.18 0.05 0.59 -0.75 4.36 4.06 2j4bE1 GLN 85 HB2 -0.66 0.18 0.13 -0.04 2.15 1.76 2j4bE1 GLN 85 HB3 -0.54 -0.12 0.04 -0.04 2.02 1.36 2j4bE1 GLN 85 HG2 -0.52 -0.06 0.05 -0.04 2.40 1.83 2j4bE1 GLN 85 HG3 -0.33 0.23 0.15 -0.04 2.39 2.41 2j4bE1 GLN 85 HE21 -0.42 -0.03 -0.03 -0.04 6.97 6.45 2j4bE1 GLN 85 HE22 -0.41 0.01 -0.04 -0.04 7.69 7.22 2j4bE1 PHE 86 H -0.05 0.38 -0.21 -0.55 8.34 7.91 2j4bE1 PHE 86 HA 0.13 0.05 0.59 -0.75 4.62 4.64 2j4bE1 PHE 86 HB2 0.26 0.12 0.07 -0.04 3.15 3.56 2j4bE1 PHE 86 HB3 0.21 -0.04 0.02 -0.04 3.06 3.22 2j4bE1 PHE 86 HD2 0.21 -0.03 -0.09 -0.04 7.28 7.34 2j4bE1 PHE 86 HE2 0.15 -0.03 -0.23 -0.04 7.38 7.22 2j4bE1 PHE 86 HZ -0.05 0.06 -0.08 -0.04 7.32 7.20 2j4bE1 GLU 87 H 0.14 0.32 -0.26 -0.55 8.60 8.26 2j4bE1 GLU 87 HA -0.71 0.03 0.19 -0.75 4.29 3.04 2j4bE1 GLU 87 HB2 0.19 -0.06 0.06 -0.04 2.09 2.24 2j4bE1 GLU 87 HB3 0.28 0.11 0.09 -0.04 1.99 2.43 2j4bE1 GLU 87 HG2 0.03 0.16 -0.00 -0.04 2.34 2.48 2j4bE1 GLU 87 HG3 0.02 -0.05 -0.25 -0.04 2.34 2.02 2j4bE1 SER 88 H -0.05 0.15 -0.62 -0.55 8.46 7.40 2j4bE1 SER 88 HA -0.37 0.13 0.56 -0.75 4.49 4.05 2j4bE1 SER 88 HB2 -0.27 -0.07 0.07 -0.04 3.95 3.64 2j4bE1 SER 88 HB3 -0.14 -0.01 -0.00 -0.04 3.93 3.74 2j4bE1 ILE 89 H 0.01 0.59 -0.19 -0.55 8.25 8.11 2j4bE1 ILE 89 HA -0.02 -0.02 0.66 -0.75 4.18 4.04 2j4bE1 ILE 89 HB 0.27 0.13 0.09 -0.04 1.89 2.35 2j4bE1 ILE 89 HG12 0.09 -0.01 -0.12 -0.04 1.49 1.41 2j4bE1 ILE 89 HG13 0.19 0.06 0.03 -0.04 1.21 1.46 2j4bE1 ILE 89 HG23 0.04 -0.05 -0.28 -0.04 0.93 0.60 2j4bE1 ILE 89 HD13 0.28 -0.02 -0.04 -0.04 0.88 1.05 2j4bE1 TYR 90 H 0.54 -0.09 0.24 -0.55 8.29 8.42 2j4bE1 TYR 90 HA 0.04 0.25 0.85 -0.75 4.56 4.95 2j4bE1 TYR 90 HB2 0.31 -0.05 0.05 -0.04 3.06 3.33 2j4bE1 TYR 90 HB3 0.06 -0.05 -0.01 -0.04 2.98 2.94 2j4bE1 TYR 90 HD2 0.11 0.11 -0.27 -0.04 7.15 7.06 2j4bE1 TYR 90 HE2 0.03 0.06 -0.05 -0.04 6.85 6.85 2j4bE1 THR 91 H -0.01 -0.02 0.24 -0.55 8.28 7.94 2j4bE1 THR 91 HA -0.07 0.34 0.98 -0.75 4.39 4.88 2j4bE1 THR 91 HB -0.18 -0.13 0.18 -0.04 4.32 4.14 2j4bE1 THR 91 HG23 -0.11 0.05 -0.05 -0.04 1.22 1.08 2j4bE1 VAL 92 H -0.08 0.27 0.16 -0.55 8.24 8.04 2j4bE1 VAL 92 HA -0.07 0.15 0.43 -0.75 4.13 3.88 2j4bE1 VAL 92 HB -0.04 0.07 0.08 -0.04 2.12 2.20 2j4bE1 VAL 92 HG13 -0.05 0.03 0.03 -0.04 0.97 0.94 2j4bE1 VAL 92 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.81 2j4bE1 GLN 93 H -0.10 0.04 -0.18 -0.55 8.47 7.68 2j4bE1 GLN 93 HA 0.01 0.16 0.51 -0.75 4.36 4.28 2j4bE1 GLN 93 HB2 -0.05 0.06 0.08 -0.04 2.15 2.20 2j4bE1 GLN 93 HB3 -0.13 -0.06 0.09 -0.04 2.02 1.88 2j4bE1 GLN 93 HG2 0.00 0.04 -0.03 -0.04 2.40 2.36 2j4bE1 GLN 93 HG3 0.07 0.00 -0.27 -0.04 2.39 2.15 2j4bE1 GLN 93 HE21 0.04 0.04 -0.02 -0.04 6.97 7.00 2j4bE1 GLN 93 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2j4bE1 HIS 94 H -0.17 -0.02 -0.13 -0.55 8.41 7.55 2j4bE1 HIS 94 HA 0.00 0.09 0.46 -0.75 4.63 4.43 2j4bE1 HIS 94 HB2 -0.02 -0.07 0.22 -0.04 3.26 3.35 2j4bE1 HIS 94 HB3 -0.03 0.13 0.09 -0.04 3.20 3.35 2j4bE1 HIS 94 HD2 -0.00 0.02 -0.02 -0.04 6.97 6.92 2j4bE1 HIS 94 HE1 0.08 0.07 0.04 -0.04 7.75 7.89 2j4bE1 ILE 95 H 0.00 0.30 -0.37 -0.55 8.25 7.64 2j4bE1 ILE 95 HA -0.08 0.03 0.51 -0.75 4.18 3.89 2j4bE1 ILE 95 HB -0.10 0.14 0.12 -0.04 1.89 2.01 2j4bE1 ILE 95 HG12 -0.61 -0.01 -0.03 -0.04 1.49 0.80 2j4bE1 ILE 95 HG13 -0.16 0.01 -0.05 -0.04 1.21 0.97 2j4bE1 ILE 95 HG23 -0.28 -0.00 -0.17 -0.04 0.93 0.44 2j4bE1 ILE 95 HD13 -0.29 -0.01 -0.07 -0.04 0.88 0.46 2j4bE1 HIS 96 H 0.11 0.33 -0.11 -0.55 8.41 8.19 2j4bE1 HIS 96 HA 0.02 0.06 0.43 -0.75 4.63 4.39 2j4bE1 HIS 96 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.32 2j4bE1 HIS 96 HB3 -0.01 0.02 0.17 -0.04 3.20 3.34 2j4bE1 HIS 96 HD2 -0.02 -0.02 -0.21 -0.04 6.97 6.68 2j4bE1 HIS 96 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 2j4bE1 GLU 97 H 0.11 0.57 -0.06 -0.55 8.60 8.67 2j4bE1 GLU 97 HA -0.02 0.02 0.43 -0.75 4.29 3.97 2j4bE1 GLU 97 HB2 0.08 0.04 0.12 -0.04 2.09 2.29 2j4bE1 GLU 97 HB3 0.04 -0.05 0.02 -0.04 1.99 1.95 2j4bE1 GLU 97 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 2j4bE1 GLU 97 HG3 0.13 0.09 0.01 -0.04 2.34 2.53 2j4bE1 ASN 98 H 0.03 0.35 -0.41 -0.55 8.53 7.95 2j4bE1 ASN 98 HA 0.05 0.02 0.56 -0.75 4.76 4.63 2j4bE1 ASN 98 HB2 0.06 0.00 0.05 -0.04 2.88 2.96 2j4bE1 ASN 98 HB3 0.08 0.22 0.22 -0.04 2.79 3.28 2j4bE1 ASN 98 HD21 0.19 0.06 -0.08 -0.04 7.03 7.16 2j4bE1 ASN 98 HD22 0.15 0.04 -0.01 -0.04 7.74 7.87 2j4bE1 ASN 99 H -0.00 0.18 0.23 -0.55 8.53 8.39 2j4bE1 ASN 99 HA 0.01 0.16 0.34 -0.75 4.76 4.52 2j4bE1 ASN 99 HB2 -0.12 0.10 0.14 -0.04 2.88 2.95 2j4bE1 ASN 99 HB3 -0.27 -0.02 0.13 -0.04 2.79 2.59 2j4bE1 ASN 99 HD21 -0.13 0.02 -0.04 -0.04 7.03 6.84 2j4bE1 ASN 99 HD22 -0.39 -0.00 -0.08 -0.04 7.74 7.22 2j4bE1 PHE 100 H 0.15 0.12 -0.08 -0.55 8.34 7.98 2j4bE1 PHE 100 HA 0.15 0.08 0.40 -0.75 4.62 4.50 2j4bE1 PHE 100 HB2 -0.00 0.02 -0.01 -0.04 3.15 3.13 2j4bE1 PHE 100 HB3 -0.04 0.05 -0.01 -0.04 3.06 3.02 2j4bE1 PHE 100 HD2 0.02 0.00 0.03 -0.04 7.28 7.29 2j4bE1 PHE 100 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 2j4bE1 PHE 100 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 2j4bE1 ALA 101 H 0.31 0.18 -0.39 -0.55 8.40 7.96 2j4bE1 ALA 101 HA 0.65 0.07 0.51 -0.75 4.34 4.83 2j4bE1 ALA 101 HB3 -0.01 0.09 0.09 -0.04 1.41 1.54 2j4bE1 TYR 102 H 0.22 0.29 -0.09 -0.55 8.29 8.16 2j4bE1 TYR 102 HA 0.02 0.05 0.37 -0.75 4.56 4.24 2j4bE1 TYR 102 HB2 -0.05 0.15 0.10 -0.04 3.06 3.21 2j4bE1 TYR 102 HB3 -0.02 0.02 0.20 -0.04 2.98 3.14 2j4bE1 TYR 102 HD2 -0.01 0.00 -0.08 -0.04 7.15 7.03 2j4bE1 TYR 102 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2j4bE1 THR 103 H 0.22 0.56 0.01 -0.55 8.28 8.53 2j4bE1 THR 103 HA -0.04 0.04 0.40 -0.75 4.39 4.04 2j4bE1 THR 103 HB 0.09 -0.02 0.08 -0.04 4.32 4.43 2j4bE1 THR 103 HG23 0.15 0.05 0.05 -0.04 1.22 1.43 2j4bE1 PHE 104 H 0.37 0.23 -0.52 -0.55 8.34 7.87 2j4bE1 PHE 104 HA 0.16 0.07 0.50 -0.75 4.62 4.59 2j4bE1 PHE 104 HB2 0.39 0.03 0.10 -0.04 3.15 3.62 2j4bE1 PHE 104 HB3 0.34 0.07 0.11 -0.04 3.06 3.54 2j4bE1 PHE 104 HD2 0.12 0.02 -0.27 -0.04 7.28 7.10 2j4bE1 PHE 104 HE2 -0.70 -0.04 -0.08 -0.04 7.38 6.51 2j4bE1 PHE 104 HZ -0.51 -0.07 0.05 -0.04 7.32 6.74 2j4bE1 LYS 105 H 0.21 0.49 -0.09 -0.55 8.42 8.48 2j4bE1 LYS 105 HA 0.17 -0.01 0.30 -0.75 4.32 4.03 2j4bE1 LYS 105 HB2 0.05 0.16 0.15 -0.04 1.87 2.19 2j4bE1 LYS 105 HB3 -0.06 0.01 0.03 -0.04 1.79 1.74 2j4bE1 LYS 105 HG2 0.05 -0.00 -0.01 -0.04 1.46 1.45 2j4bE1 LYS 105 HG3 0.21 -0.04 0.03 -0.04 1.46 1.62 2j4bE1 LYS 105 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 2j4bE1 LYS 105 HD3 -0.25 -0.03 -0.04 -0.04 1.68 1.31 2j4bE1 LYS 105 HE2 -0.06 -0.07 -0.07 -0.04 2.99 2.74 2j4bE1 LYS 105 HE3 -0.05 0.07 -0.06 -0.04 2.99 2.91 2j4bE1 ASN 106 H -0.13 0.21 -0.38 -0.55 8.53 7.68 2j4bE1 ASN 106 HA -0.06 0.07 0.55 -0.75 4.76 4.56 2j4bE1 ASN 106 HB2 -0.33 0.05 0.11 -0.04 2.88 2.67 2j4bE1 ASN 106 HB3 -0.13 -0.07 -0.10 -0.04 2.79 2.45 2j4bE1 ASN 106 HD21 -0.85 -0.09 -0.03 -0.04 7.03 6.01 2j4bE1 ASN 106 HD22 -1.56 0.25 -0.01 -0.04 7.74 6.37 2j4bE1 SER 107 H -0.06 0.36 -0.06 -0.55 8.46 8.16 2j4bE1 SER 107 HA 0.01 0.02 0.38 -0.75 4.49 4.15 2j4bE1 SER 107 HB2 0.04 -0.16 0.18 -0.04 3.95 3.97 2j4bE1 SER 107 HB3 0.01 -0.10 0.14 -0.04 3.93 3.95 2j4bE1 LYS 108 H 0.02 -0.01 0.15 -0.55 8.42 8.02 2j4bE1 LYS 108 HA -0.02 0.33 0.71 -0.75 4.32 4.59 2j4bE1 LYS 108 HB2 -0.15 -0.11 0.03 -0.04 1.87 1.60 2j4bE1 LYS 108 HB3 -0.25 -0.05 -0.15 -0.04 1.79 1.30 2j4bE1 LYS 108 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 2j4bE1 LYS 108 HG3 -0.06 -0.06 -0.07 -0.04 1.46 1.22 2j4bE1 LYS 108 HD2 -0.04 -0.08 -0.35 -0.04 1.69 1.17 2j4bE1 LYS 108 HD3 0.02 0.14 -0.13 -0.04 1.68 1.67 2j4bE1 LYS 108 HE2 -0.02 0.35 0.10 -0.04 2.99 3.39 2j4bE1 LYS 108 HE3 -0.01 -0.16 -0.02 -0.04 2.99 2.75 2j4bE1 TYR 109 H 0.04 0.78 0.35 -0.55 8.29 8.92 2j4bE1 TYR 109 HA 0.03 0.10 0.99 -0.75 4.56 4.93 2j4bE1 TYR 109 HB2 -0.19 0.08 0.09 -0.04 3.06 2.99 2j4bE1 TYR 109 HB3 0.02 -0.01 0.15 -0.04 2.98 3.10 2j4bE1 TYR 109 HD2 0.13 0.01 -0.14 -0.04 7.15 7.10 2j4bE1 TYR 109 HE2 0.32 -0.02 -0.02 -0.04 6.85 7.10 2j4bE1 HIS 110 H -0.34 0.14 0.16 -0.55 8.41 7.82 2j4bE1 HIS 110 HA -0.02 0.36 0.82 -0.75 4.63 5.03 2j4bE1 HIS 110 HB2 -0.17 -0.05 0.14 -0.04 3.26 3.15 2j4bE1 HIS 110 HB3 -0.06 0.01 0.02 -0.04 3.20 3.13 2j4bE1 HIS 110 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.86 2j4bE1 HIS 110 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2j4bE1 LEU 111 H 0.09 0.58 0.43 -0.55 8.37 8.92 2j4bE1 LEU 111 HA 0.13 0.18 0.92 -0.75 4.35 4.82 2j4bE1 LEU 111 HB2 0.14 -0.03 -0.04 -0.04 1.64 1.67 2j4bE1 LEU 111 HB3 0.15 0.00 -0.03 -0.04 1.64 1.72 2j4bE1 LEU 111 HG 0.33 0.03 -0.40 -0.04 1.64 1.56 2j4bE1 LEU 111 HD13 0.20 -0.00 -0.13 -0.04 0.93 0.96 2j4bE1 LEU 111 HD23 0.30 0.06 -0.11 -0.04 0.89 1.09 2j4bE1 SER 112 H 0.10 0.28 0.19 -0.55 8.46 8.48 2j4bE1 SER 112 HA 0.07 0.26 0.97 -0.75 4.49 5.03 2j4bE1 SER 112 HB2 0.05 0.01 -0.11 -0.04 3.95 3.86 2j4bE1 SER 112 HB3 0.05 -0.01 0.10 -0.04 3.93 4.03 2j4bE1 MET 113 H 0.08 0.57 0.29 -0.55 8.47 8.86 2j4bE1 MET 113 HA 0.11 0.09 0.54 -0.75 4.52 4.51 2j4bE1 MET 113 HB2 0.19 -0.09 0.07 -0.04 2.15 2.27 2j4bE1 MET 113 HB3 0.16 0.31 0.08 -0.04 2.03 2.53 2j4bE1 MET 113 HG2 0.15 -0.03 -0.30 -0.04 2.63 2.41 2j4bE1 MET 113 HG3 0.20 -0.06 -0.19 -0.04 2.56 2.47 2j4bE1 MET 113 HE3 0.19 0.03 -0.10 -0.04 2.10 2.17 2j4bE1 GLY 114 H 0.16 0.15 0.20 -0.55 8.43 8.40 2j4bE1 GLY 114 HA2 0.22 0.15 0.76 -0.51 4.01 4.63 2j4bE1 GLY 114 HA3 0.21 0.03 0.42 -0.51 4.01 4.15 2j4bE1 ARG 115 H 0.18 0.66 0.30 -0.55 8.46 9.04 2j4bE1 ARG 115 HA 0.15 0.06 0.34 -0.75 4.34 4.14 2j4bE1 ARG 115 HB2 0.08 0.17 0.11 -0.04 1.90 2.22 2j4bE1 ARG 115 HB3 0.15 -0.05 0.12 -0.04 1.80 1.98 2j4bE1 ARG 115 HG2 0.11 -0.02 -0.19 -0.04 1.67 1.54 2j4bE1 ARG 115 HG3 0.13 -0.02 0.03 -0.04 1.67 1.76 2j4bE1 ARG 115 HD2 0.05 0.02 -0.02 -0.04 3.22 3.22 2j4bE1 ARG 115 HD3 0.03 0.02 -0.02 -0.04 3.22 3.22 2j4bE1 TYR 116 H 0.30 0.09 -0.24 -0.55 8.29 7.89 2j4bE1 TYR 116 HA 0.03 0.13 0.46 -0.75 4.56 4.43 2j4bE1 TYR 116 HB2 0.12 0.03 0.08 -0.04 3.06 3.25 2j4bE1 TYR 116 HB3 0.17 -0.02 0.04 -0.04 2.98 3.13 2j4bE1 TYR 116 HD2 -0.55 -0.00 -0.13 -0.04 7.15 6.43 2j4bE1 TYR 116 HE2 -0.19 0.02 -0.02 -0.04 6.85 6.62 2j4bE1 ALA 117 H 0.28 0.09 -0.11 -0.55 8.40 8.12 2j4bE1 ALA 117 HA -0.04 0.03 0.45 -0.75 4.34 4.02 2j4bE1 ALA 117 HB3 0.26 0.04 0.13 -0.04 1.41 1.80 2j4bE1 PHE 118 H 0.28 0.51 -0.24 -0.55 8.34 8.34 2j4bE1 PHE 118 HA 0.06 0.02 0.28 -0.75 4.62 4.23 2j4bE1 PHE 118 HB2 0.07 0.01 -0.12 -0.04 3.15 3.07 2j4bE1 PHE 118 HB3 0.03 0.10 0.06 -0.04 3.06 3.22 2j4bE1 PHE 118 HD2 0.03 0.01 -0.11 -0.04 7.28 7.16 2j4bE1 PHE 118 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 2j4bE1 PHE 118 HZ 0.00 0.04 -0.05 -0.04 7.32 7.27 2j4bE1 ASP 119 H 0.09 0.61 -0.10 -0.55 8.40 8.45 2j4bE1 ASP 119 HA -0.17 -0.00 0.47 -0.75 4.63 4.18 2j4bE1 ASP 119 HB2 -0.26 0.06 0.17 -0.04 2.71 2.64 2j4bE1 ASP 119 HB3 -0.17 -0.04 0.00 -0.04 2.70 2.45 2j4bE1 LEU 120 H -0.20 0.62 -0.09 -0.55 8.37 8.16 2j4bE1 LEU 120 HA -0.05 -0.01 0.46 -0.75 4.35 3.99 2j4bE1 LEU 120 HB2 -0.00 0.15 0.23 -0.04 1.64 1.98 2j4bE1 LEU 120 HB3 0.36 -0.03 -0.02 -0.04 1.64 1.91 2j4bE1 LEU 120 HG -0.46 0.07 0.02 -0.04 1.64 1.23 2j4bE1 LEU 120 HD13 -0.19 -0.02 0.00 -0.04 0.93 0.67 2j4bE1 LEU 120 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.76 2j4bE1 LEU 121 H 0.07 0.71 -0.08 -0.55 8.37 8.53 2j4bE1 LEU 121 HA -0.16 -0.02 0.32 -0.75 4.35 3.73 2j4bE1 LEU 121 HB2 0.15 0.01 0.06 -0.04 1.64 1.81 2j4bE1 LEU 121 HB3 -0.10 0.12 0.17 -0.04 1.64 1.79 2j4bE1 LEU 121 HG -0.08 -0.03 -0.29 -0.04 1.64 1.20 2j4bE1 LEU 121 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 2j4bE1 LEU 121 HD23 0.06 0.00 -0.07 -0.04 0.89 0.85 2j4bE1 ILE 122 H -0.33 0.64 0.00 -0.55 8.25 8.01 2j4bE1 ILE 122 HA -0.21 -0.02 0.25 -0.75 4.18 3.44 2j4bE1 ILE 122 HB -0.34 0.04 0.09 -0.04 1.89 1.64 2j4bE1 ILE 122 HG12 -1.18 0.21 0.04 -0.04 1.49 0.53 2j4bE1 ILE 122 HG13 -0.67 -0.02 -0.02 -0.04 1.21 0.46 2j4bE1 ILE 122 HG23 -0.17 -0.01 -0.09 -0.04 0.93 0.61 2j4bE1 ILE 122 HD13 -0.30 -0.03 -0.06 -0.04 0.88 0.46 2j4bE1 ASN 123 H -0.17 0.53 -0.21 -0.55 8.53 8.14 2j4bE1 ASN 123 HA -0.12 -0.02 0.48 -0.75 4.76 4.35 2j4bE1 ASN 123 HB2 -0.08 0.26 0.21 -0.04 2.88 3.23 2j4bE1 ASN 123 HB3 -0.06 -0.07 -0.00 -0.04 2.79 2.61 2j4bE1 ASN 123 HD21 -0.09 -0.07 -0.03 -0.04 7.03 6.80 2j4bE1 ASN 123 HD22 -0.09 -0.02 -0.06 -0.04 7.74 7.53 2j4bE1 PHE 124 H -0.14 0.64 -0.04 -0.55 8.34 8.25 2j4bE1 PHE 124 HA -0.34 -0.02 0.45 -0.75 4.62 3.95 2j4bE1 PHE 124 HB2 -0.96 -0.02 0.10 -0.04 3.15 2.23 2j4bE1 PHE 124 HB3 -1.10 0.19 0.20 -0.04 3.06 2.32 2j4bE1 PHE 124 HD2 -0.73 0.01 -0.07 -0.04 7.28 6.45 2j4bE1 PHE 124 HE2 -0.19 -0.02 -0.08 -0.04 7.38 7.04 2j4bE1 PHE 124 HZ -0.07 0.06 -0.18 -0.04 7.32 7.09 2j4bE1 LEU 125 H -0.18 0.67 -0.04 -0.55 8.37 8.27 2j4bE1 LEU 125 HA -0.36 -0.01 0.31 -0.75 4.35 3.54 2j4bE1 LEU 125 HB2 -0.14 0.12 0.03 -0.04 1.64 1.61 2j4bE1 LEU 125 HB3 -0.12 -0.08 -0.04 -0.04 1.64 1.36 2j4bE1 LEU 125 HG -0.04 0.12 -0.06 -0.04 1.64 1.62 2j4bE1 LEU 125 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 2j4bE1 LEU 125 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 2j4bE1 GLU 126 H -0.20 0.49 -0.36 -0.55 8.60 7.98 2j4bE1 GLU 126 HA -0.13 0.01 0.58 -0.75 4.29 3.99 2j4bE1 GLU 126 HB2 -0.13 0.13 0.19 -0.04 2.09 2.24 2j4bE1 GLU 126 HB3 -0.10 -0.05 -0.02 -0.04 1.99 1.78 2j4bE1 GLU 126 HG2 -0.10 -0.07 -0.02 -0.04 2.34 2.11 2j4bE1 GLU 126 HG3 -0.12 0.17 0.01 -0.04 2.34 2.36 2j4bE1 GLU 127 H -0.20 0.69 0.12 -0.55 8.60 8.66 2j4bE1 GLU 127 HA -0.12 0.03 0.49 -0.75 4.29 3.93 2j4bE1 GLU 127 HB2 -0.20 0.04 0.17 -0.04 2.09 2.06 2j4bE1 GLU 127 HB3 -0.12 -0.04 0.03 -0.04 1.99 1.81 2j4bE1 GLU 127 HG2 -0.08 -0.05 0.05 -0.04 2.34 2.22 2j4bE1 GLU 127 HG3 -0.11 0.17 0.14 -0.04 2.34 2.49 2j4bE1 ARG 128 H -0.44 0.59 -0.08 -0.55 8.46 7.98 2j4bE1 ARG 128 HA -0.22 0.09 0.58 -0.75 4.34 4.03 2j4bE1 ARG 128 HB2 -0.77 0.08 0.00 -0.04 1.90 1.18 2j4bE1 ARG 128 HB3 -0.37 -0.06 0.05 -0.04 1.80 1.38 2j4bE1 ARG 128 HG2 -0.50 -0.04 -0.02 -0.04 1.67 1.06 2j4bE1 ARG 128 HG3 -1.20 -0.03 -0.02 -0.04 1.67 0.39 2j4bE1 ARG 128 HD2 -0.18 0.02 0.02 -0.04 3.22 3.04 2j4bE1 ARG 128 HD3 -0.13 -0.01 -0.04 -0.04 3.22 3.00 2j4bE1 ASN 129 H -0.20 0.11 -0.95 -0.55 8.53 6.94 2j4bE1 ASN 129 HA -0.11 0.05 0.33 -0.75 4.76 4.27 2j4bE1 ASN 129 HB2 -0.09 0.10 -0.26 -0.04 2.88 2.58 2j4bE1 ASN 129 HB3 -0.08 0.01 0.09 -0.04 2.79 2.77 2j4bE1 ASN 129 HD21 -0.06 -0.09 0.03 -0.04 7.03 6.87 2j4bE1 ASN 129 HD22 -0.08 0.27 0.09 -0.04 7.74 7.99 2j4bE1 LEU 130 H -0.15 0.69 0.01 -0.55 8.37 8.38 2j4bE1 LEU 130 HA -0.04 0.15 0.76 -0.75 4.35 4.47 2j4bE1 LEU 130 HB2 -0.09 -0.00 0.21 -0.04 1.64 1.72 2j4bE1 LEU 130 HB3 -0.00 -0.16 0.11 -0.04 1.64 1.56 2j4bE1 LEU 130 HG -0.24 0.06 -0.29 -0.04 1.64 1.12 2j4bE1 LEU 130 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 2j4bE1 LEU 130 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 2j4bE1 THR 131 H -0.02 0.40 -0.03 -0.55 8.28 8.08 2j4bE1 THR 131 HA -0.04 0.08 0.19 -0.75 4.39 3.86 2j4bE1 THR 131 HB -0.02 0.01 0.04 -0.04 4.32 4.31 2j4bE1 THR 131 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.13 2j4bE1 TYR 132 H 0.12 0.10 -0.25 -0.55 8.29 7.71 2j4bE1 TYR 132 HA -0.02 0.14 0.56 -0.75 4.56 4.49 2j4bE1 TYR 132 HB2 -0.02 0.03 0.04 -0.04 3.06 3.07 2j4bE1 TYR 132 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.95 2j4bE1 TYR 132 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 2j4bE1 TYR 132 HE2 0.02 0.05 -0.07 -0.04 6.85 6.82 2j4bE1 ILE 133 H 0.10 0.16 -0.11 -0.55 8.25 7.84 2j4bE1 ILE 133 HA -0.08 0.07 0.39 -0.75 4.18 3.80 2j4bE1 ILE 133 HB 0.02 0.11 0.07 -0.04 1.89 2.05 2j4bE1 ILE 133 HG12 0.19 0.02 -0.05 -0.04 1.49 1.60 2j4bE1 ILE 133 HG13 0.20 -0.10 -0.01 -0.04 1.21 1.25 2j4bE1 ILE 133 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 2j4bE1 ILE 133 HD13 0.11 0.03 -0.09 -0.04 0.88 0.88 2j4bE1 LEU 134 H -0.06 0.39 -0.24 -0.55 8.37 7.91 2j4bE1 LEU 134 HA -0.07 0.04 0.38 -0.75 4.35 3.94 2j4bE1 LEU 134 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 2j4bE1 LEU 134 HB3 -0.07 0.01 -0.10 -0.04 1.64 1.44 2j4bE1 LEU 134 HG -0.08 -0.00 -0.10 -0.04 1.64 1.42 2j4bE1 LEU 134 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2j4bE1 LEU 134 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 2j4bE1 LYS 135 H -0.15 0.38 -0.25 -0.55 8.42 7.85 2j4bE1 LYS 135 HA -0.13 0.05 0.47 -0.75 4.32 3.95 2j4bE1 LYS 135 HB2 -0.13 -0.02 0.07 -0.04 1.87 1.75 2j4bE1 LYS 135 HB3 -0.10 0.07 0.14 -0.04 1.79 1.85 2j4bE1 LYS 135 HG2 -0.25 0.06 0.22 -0.04 1.46 1.44 2j4bE1 LYS 135 HG3 -0.31 0.03 -0.11 -0.04 1.46 1.03 2j4bE1 LYS 135 HD2 -0.09 0.01 -0.05 -0.04 1.69 1.53 2j4bE1 LYS 135 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 2j4bE1 LYS 135 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2j4bE1 LYS 135 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.01 2j4bE1 ILE 136 H -0.34 0.46 -0.11 -0.55 8.25 7.71 2j4bE1 ILE 136 HA -0.28 0.05 0.43 -0.75 4.18 3.63 2j4bE1 ILE 136 HB -0.21 0.09 0.13 -0.04 1.89 1.86 2j4bE1 ILE 136 HG12 -0.91 0.16 0.07 -0.04 1.49 0.77 2j4bE1 ILE 136 HG13 -0.41 -0.07 -0.03 -0.04 1.21 0.66 2j4bE1 ILE 136 HG23 -0.17 -0.00 -0.19 -0.04 0.93 0.53 2j4bE1 ILE 136 HD13 -0.29 -0.00 -0.02 -0.04 0.88 0.52 2j4bE1 LEU 137 H -0.11 0.50 -0.23 -0.55 8.37 7.99 2j4bE1 LEU 137 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 2j4bE1 LEU 137 HB2 -0.04 0.15 0.15 -0.04 1.64 1.86 2j4bE1 LEU 137 HB3 -0.03 0.07 0.04 -0.04 1.64 1.68 2j4bE1 LEU 137 HG 0.07 0.01 -0.05 -0.04 1.64 1.63 2j4bE1 LEU 137 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 2j4bE1 LEU 137 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2j4bE1 ASN 138 H -0.10 0.44 -0.13 -0.55 8.53 8.19 2j4bE1 ASN 138 HA -0.04 0.05 0.43 -0.75 4.76 4.44 2j4bE1 ASN 138 HB2 -0.10 0.03 0.16 -0.04 2.88 2.92 2j4bE1 ASN 138 HB3 -0.07 -0.04 0.02 -0.04 2.79 2.65 2j4bE1 ASN 138 HD21 -0.05 -0.11 -0.04 -0.04 7.03 6.80 2j4bE1 ASN 138 HD22 -0.07 0.04 -0.11 -0.04 7.74 7.56 2j4bE1 GLN 139 H -0.23 0.52 -0.15 -0.55 8.47 8.06 2j4bE1 GLN 139 HA -0.21 0.04 0.50 -0.75 4.36 3.94 2j4bE1 GLN 139 HB2 -0.78 0.03 0.16 -0.04 2.15 1.52 2j4bE1 GLN 139 HB3 -0.76 -0.02 0.02 -0.04 2.02 1.21 2j4bE1 GLN 139 HG2 -0.20 -0.06 -0.01 -0.04 2.40 2.09 2j4bE1 GLN 139 HG3 -0.23 0.06 0.08 -0.04 2.39 2.26 2j4bE1 GLN 139 HE21 -0.09 -0.07 -0.03 -0.04 6.97 6.74 2j4bE1 GLN 139 HE22 -0.28 0.07 -0.02 -0.04 7.69 7.41 2j4bE1 HIS 140 H -0.19 0.68 0.08 -0.55 8.41 8.44 2j4bE1 HIS 140 HA -0.06 0.23 0.56 -0.75 4.63 4.60 2j4bE1 HIS 140 HB2 -0.30 -0.00 0.06 -0.04 3.26 2.98 2j4bE1 HIS 140 HB3 0.00 0.01 0.13 -0.04 3.20 3.30 2j4bE1 HIS 140 HD2 -0.03 0.18 -0.19 -0.04 6.97 6.89 2j4bE1 HIS 140 HE1 -0.06 -0.10 -0.02 -0.04 7.75 7.53 2j4bE1 LEU 141 H -0.02 0.37 -0.11 -0.55 8.37 8.06 2j4bE1 LEU 141 HA 0.03 0.25 1.11 -0.75 4.35 4.98 2j4bE1 LEU 141 HB2 0.04 0.09 0.16 -0.04 1.64 1.89 2j4bE1 LEU 141 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.60 2j4bE1 LEU 141 HG 0.04 0.07 -0.39 -0.04 1.64 1.32 2j4bE1 LEU 141 HD13 0.09 -0.05 -0.13 -0.04 0.93 0.80 2j4bE1 LEU 141 HD23 0.18 0.07 -0.14 -0.04 0.89 0.97 2j4bE1 ASP 142 H -0.17 0.39 0.05 -0.55 8.40 8.13 2j4bE1 ASP 142 HA -0.05 0.16 0.79 -0.75 4.63 4.78 2j4bE1 ASP 142 HB2 -0.58 -0.02 0.02 -0.04 2.71 2.09 2j4bE1 ASP 142 HB3 -0.07 -0.06 -0.03 -0.04 2.70 2.50 2j4bE1 ILE 143 H 0.00 0.26 -0.00 -0.55 8.25 7.96 2j4bE1 ILE 143 HA 0.05 0.17 0.93 -0.75 4.18 4.57 2j4bE1 ILE 143 HB 0.02 -0.00 0.05 -0.04 1.89 1.91 2j4bE1 ILE 143 HG12 0.12 0.01 -0.19 -0.04 1.49 1.39 2j4bE1 ILE 143 HG13 0.10 0.09 -0.24 -0.04 1.21 1.12 2j4bE1 ILE 143 HG23 0.05 -0.03 -0.38 -0.04 0.93 0.53 2j4bE1 ILE 143 HD13 0.27 -0.01 -0.11 -0.04 0.88 0.98 2j4bE1 LYS 144 H 0.04 0.63 0.26 -0.55 8.42 8.80 2j4bE1 LYS 144 HA -0.03 0.09 0.71 -0.75 4.32 4.33 2j4bE1 LYS 144 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 2j4bE1 LYS 144 HB3 0.04 0.00 0.23 -0.04 1.79 2.03 2j4bE1 LYS 144 HG2 0.03 -0.01 -0.30 -0.04 1.46 1.14 2j4bE1 LYS 144 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 2j4bE1 LYS 144 HD2 0.04 0.03 -0.03 -0.04 1.69 1.68 2j4bE1 LYS 144 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.62 2j4bE1 LYS 144 HE2 0.08 -0.01 -0.05 -0.04 2.99 2.97 2j4bE1 LYS 144 HE3 0.11 -0.06 -0.13 -0.04 2.99 2.86 2j4bE1 VAL 145 H -0.11 0.20 0.15 -0.55 8.24 7.93 2j4bE1 VAL 145 HA -0.05 0.33 0.95 -0.75 4.13 4.60 2j4bE1 VAL 145 HB -0.21 -0.02 0.11 -0.04 2.12 1.96 2j4bE1 VAL 145 HG13 -0.10 0.01 -0.17 -0.04 0.97 0.66 2j4bE1 VAL 145 HG23 -0.78 0.04 -0.11 -0.04 0.95 0.05 2j4bE1 TYR 146 H 0.16 0.46 0.26 -0.55 8.29 8.62 2j4bE1 TYR 146 HA -0.00 0.10 0.63 -0.75 4.56 4.53 2j4bE1 TYR 146 HB2 0.02 0.08 0.04 -0.04 3.06 3.15 2j4bE1 TYR 146 HB3 0.04 -0.10 0.10 -0.04 2.98 2.98 2j4bE1 TYR 146 HD2 0.03 -0.01 -0.12 -0.04 7.15 7.01 2j4bE1 TYR 146 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 2j4bE1 VAL 147 H -0.64 0.17 0.12 -0.55 8.24 7.33 2j4bE1 VAL 147 HA -0.06 0.15 0.73 -0.75 4.13 4.20 2j4bE1 VAL 147 HB -0.08 0.02 0.06 -0.04 2.12 2.08 2j4bE1 VAL 147 HG13 -0.07 0.06 -0.18 -0.04 0.97 0.74 2j4bE1 VAL 147 HG23 -0.19 0.02 0.08 -0.04 0.95 0.82