============================================================================= 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 52.323 12.235 132.814 -99.200 -91.000 TRP 12 1.040 45.468 21.500 139.551 -99.200 -91.000 TRP6 12 1.020 47.403 21.386 140.913 -99.200 -91.000 PHE 20 1.000 51.278 29.308 143.877 -99.200 -91.000 TYR 29 0.840 62.633 12.059 135.129 -99.200 -91.000 PHE 32 1.000 57.781 9.636 130.959 -99.200 -91.000 HIS 34 0.900 58.196 5.408 140.757 -99.200 -91.000 TYR 36 0.840 59.203 3.086 130.199 -99.200 -91.000 PHE 37 1.000 61.517 1.858 135.564 -99.200 -91.000 PHE 51 1.000 52.935 7.309 130.398 -99.200 -91.000 PHE 52 1.000 60.662 6.490 127.908 -99.200 -91.000 TYR 55 0.840 51.633 11.481 127.787 -99.200 -91.000 HIS 59 0.900 58.692 14.311 131.951 -99.200 -91.000 TYR 60 0.840 62.225 20.926 126.728 -99.200 -91.000 PHE 69 1.000 64.859 5.870 133.771 -99.200 -91.000 TYR 73 0.840 62.573 -1.593 124.481 -99.200 -91.000 HIS 77 0.900 65.567 -5.028 128.715 -99.200 -91.000 HIS 79 0.900 64.367 -7.521 138.946 -99.200 -91.000 PHE 83 1.000 69.489 3.160 133.833 -99.200 -91.000 TYR 85 0.840 66.683 -3.503 142.212 -99.200 -91.000 PHE 87 1.000 62.982 7.216 138.885 -99.200 -91.000 TYR 92 0.840 63.056 12.190 141.251 -99.200 -91.000 HIS 93 0.900 65.529 12.152 148.489 -99.200 -91.000 TYR 99 0.840 49.054 29.200 148.402 -99.200 -91.000 PHE 101 1.000 52.772 18.472 150.798 -99.200 -91.000 PHE 107 1.000 44.315 18.177 140.283 -99.200 -91.000 TYR 115 0.840 49.842 5.060 139.619 -99.200 -91.000 HIS 123 0.900 57.409 3.738 144.646 -99.200 -91.000 TYR 129 0.840 61.443 27.317 153.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4bD1 GLN 18 HA -0.02 0.03 0.21 -0.75 4.36 3.83 2j4bD1 GLN 18 HB2 -0.04 0.07 0.06 -0.04 2.15 2.20 2j4bD1 GLN 18 HB3 -0.09 -0.03 0.07 -0.04 2.02 1.93 2j4bD1 GLN 18 HG2 -0.06 -0.07 -0.31 -0.04 2.40 1.92 2j4bD1 GLN 18 HG3 -0.03 0.06 -0.00 -0.04 2.39 2.38 2j4bD1 GLN 18 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 2j4bD1 GLN 18 HE22 -0.03 0.02 0.01 -0.04 7.69 7.64 2j4bD1 MET 19 H -0.18 0.23 0.12 -0.55 8.47 8.09 2j4bD1 MET 19 HA -0.29 0.07 0.54 -0.75 4.52 4.09 2j4bD1 MET 19 HB2 -0.35 0.01 0.14 -0.04 2.15 1.91 2j4bD1 MET 19 HB3 -0.48 0.03 0.01 -0.04 2.03 1.56 2j4bD1 MET 19 HG2 -1.37 -0.03 0.01 -0.04 2.63 1.19 2j4bD1 MET 19 HG3 -0.47 0.01 0.04 -0.04 2.56 2.11 2j4bD1 MET 19 HE3 -0.21 -0.00 -0.04 -0.04 2.10 1.81 2j4bD1 GLU 20 H -0.11 0.18 -0.01 -0.55 8.60 8.11 2j4bD1 GLU 20 HA 0.09 0.11 0.47 -0.75 4.29 4.20 2j4bD1 GLU 20 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 2j4bD1 GLU 20 HB3 0.10 0.01 0.05 -0.04 1.99 2.11 2j4bD1 GLU 20 HG2 0.28 -0.00 -0.23 -0.04 2.34 2.34 2j4bD1 GLU 20 HG3 0.51 0.02 0.01 -0.04 2.34 2.84 2j4bD1 THR 21 H 0.04 0.15 -0.28 -0.55 8.28 7.65 2j4bD1 THR 21 HA 0.10 0.05 0.35 -0.75 4.39 4.14 2j4bD1 THR 21 HB 0.02 0.08 0.04 -0.04 4.32 4.43 2j4bD1 THR 21 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 2j4bD1 SER 22 H 0.05 0.37 -0.45 -0.55 8.46 7.89 2j4bD1 SER 22 HA 0.06 0.07 0.39 -0.75 4.49 4.26 2j4bD1 SER 22 HB2 0.09 0.09 0.19 -0.04 3.95 4.28 2j4bD1 SER 22 HB3 0.11 -0.10 0.03 -0.04 3.93 3.92 2j4bD1 TYR 23 H 0.21 0.52 -0.09 -0.55 8.29 8.39 2j4bD1 TYR 23 HA 0.10 -0.00 0.41 -0.75 4.56 4.31 2j4bD1 TYR 23 HB2 0.11 0.05 0.12 -0.04 3.06 3.30 2j4bD1 TYR 23 HB3 0.06 0.14 0.24 -0.04 2.98 3.37 2j4bD1 TYR 23 HD2 -0.13 -0.00 -0.07 -0.04 7.15 6.91 2j4bD1 TYR 23 HE2 -0.20 0.07 -0.01 -0.04 6.85 6.67 2j4bD1 VAL 24 H 0.20 0.66 -0.08 -0.55 8.24 8.47 2j4bD1 VAL 24 HA -0.05 -0.01 0.36 -0.75 4.13 3.68 2j4bD1 VAL 24 HB 0.12 0.11 0.08 -0.04 2.12 2.39 2j4bD1 VAL 24 HG13 0.12 -0.01 -0.08 -0.04 0.97 0.96 2j4bD1 VAL 24 HG23 0.19 0.09 0.02 -0.04 0.95 1.22 2j4bD1 SER 25 H 0.09 0.47 -0.32 -0.55 8.46 8.15 2j4bD1 SER 25 HA 0.13 -0.00 0.44 -0.75 4.49 4.31 2j4bD1 SER 25 HB2 0.10 0.11 0.20 -0.04 3.95 4.32 2j4bD1 SER 25 HB3 0.20 -0.04 -0.02 -0.04 3.93 4.02 2j4bD1 LEU 26 H 0.10 0.55 -0.08 -0.55 8.37 8.39 2j4bD1 LEU 26 HA 0.23 0.01 0.53 -0.75 4.35 4.37 2j4bD1 LEU 26 HB2 0.15 0.01 0.11 -0.04 1.64 1.86 2j4bD1 LEU 26 HB3 0.00 0.11 0.18 -0.04 1.64 1.88 2j4bD1 LEU 26 HG 0.13 -0.02 -0.21 -0.04 1.64 1.50 2j4bD1 LEU 26 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.03 2j4bD1 LEU 26 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.86 2j4bD1 LYS 27 H -0.15 0.78 0.05 -0.55 8.42 8.54 2j4bD1 LYS 27 HA -0.11 -0.02 0.38 -0.75 4.32 3.82 2j4bD1 LYS 27 HB2 -0.44 -0.02 0.08 -0.04 1.87 1.44 2j4bD1 LYS 27 HB3 -0.15 0.14 0.23 -0.04 1.79 1.96 2j4bD1 LYS 27 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 2j4bD1 LYS 27 HG3 -0.05 -0.04 -0.27 -0.04 1.46 1.06 2j4bD1 LYS 27 HD2 -0.09 -0.02 0.01 -0.04 1.69 1.55 2j4bD1 LYS 27 HD3 -0.17 -0.01 0.00 -0.04 1.68 1.47 2j4bD1 LYS 27 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2j4bD1 LYS 27 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2j4bD1 THR 28 H 0.03 0.65 -0.14 -0.55 8.28 8.27 2j4bD1 THR 28 HA -0.00 0.00 0.28 -0.75 4.39 3.92 2j4bD1 THR 28 HB 0.04 -0.04 0.06 -0.04 4.32 4.33 2j4bD1 THR 28 HG23 0.05 0.10 0.05 -0.04 1.22 1.38 2j4bD1 TRP 29 H 0.15 0.44 -0.27 -0.55 7.97 7.75 2j4bD1 TRP 29 HA -0.18 0.01 0.58 -0.75 4.62 4.28 2j4bD1 TRP 29 HB2 -0.56 0.04 0.13 -0.04 3.23 2.80 2j4bD1 TRP 29 HB3 -0.64 0.11 0.20 -0.04 3.23 2.85 2j4bD1 TRP 29 HD1 -0.30 0.01 0.03 -0.04 7.22 6.91 2j4bD1 TRP 29 HE1 -0.13 -0.03 -0.01 -0.04 10.20 9.99 2j4bD1 TRP 29 HE3 -0.36 0.11 -0.13 -0.04 7.59 7.17 2j4bD1 TRP 29 HZ2 -0.10 -0.04 -0.11 -0.04 7.44 7.15 2j4bD1 TRP 29 HZ3 -0.09 -0.01 -0.08 -0.04 7.13 6.91 2j4bD1 TRP 29 HH2 -0.09 -0.06 -0.24 -0.04 7.19 6.75 2j4bD1 ILE 30 H 0.03 0.72 -0.06 -0.55 8.25 8.38 2j4bD1 ILE 30 HA -0.58 -0.02 0.57 -0.75 4.18 3.40 2j4bD1 ILE 30 HB -0.03 0.19 0.14 -0.04 1.89 2.14 2j4bD1 ILE 30 HG12 0.08 -0.09 -0.05 -0.04 1.49 1.39 2j4bD1 ILE 30 HG13 0.32 0.12 -0.03 -0.04 1.21 1.58 2j4bD1 ILE 30 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.65 2j4bD1 ILE 30 HD13 0.11 -0.03 -0.23 -0.04 0.88 0.68 2j4bD1 GLU 31 H -0.10 0.52 -0.06 -0.55 8.60 8.41 2j4bD1 GLU 31 HA -0.10 0.01 0.45 -0.75 4.29 3.91 2j4bD1 GLU 31 HB2 -0.05 0.08 0.09 -0.04 2.09 2.17 2j4bD1 GLU 31 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.92 2j4bD1 GLU 31 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.22 2j4bD1 GLU 31 HG3 -0.05 0.16 0.04 -0.04 2.34 2.45 2j4bD1 ASP 32 H -0.23 0.14 -0.67 -0.55 8.40 7.09 2j4bD1 ASP 32 HA -0.11 0.11 0.82 -0.75 4.63 4.69 2j4bD1 ASP 32 HB2 -0.18 0.08 0.15 -0.04 2.71 2.72 2j4bD1 ASP 32 HB3 -0.11 -0.10 0.03 -0.04 2.70 2.48 2j4bD1 SER 33 H -0.47 0.27 -0.10 -0.55 8.46 7.61 2j4bD1 SER 33 HA -0.24 -0.00 0.39 -0.75 4.49 3.88 2j4bD1 SER 33 HB2 -0.28 -0.14 0.08 -0.04 3.95 3.56 2j4bD1 SER 33 HB3 -0.96 0.03 0.12 -0.04 3.93 3.07 2j4bD1 LEU 34 H 0.04 0.06 0.16 -0.55 8.37 8.07 2j4bD1 LEU 34 HA -0.08 0.11 0.38 -0.75 4.35 4.01 2j4bD1 LEU 34 HB2 0.02 -0.03 0.16 -0.04 1.64 1.75 2j4bD1 LEU 34 HB3 -0.23 -0.14 0.08 -0.04 1.64 1.31 2j4bD1 LEU 34 HG 0.09 0.04 0.13 -0.04 1.64 1.85 2j4bD1 LEU 34 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 2j4bD1 LEU 34 HD23 -0.03 0.03 0.07 -0.04 0.89 0.91 2j4bD1 ASP 35 H -0.11 0.19 0.21 -0.55 8.40 8.14 2j4bD1 ASP 35 HA -0.10 0.15 0.43 -0.75 4.63 4.36 2j4bD1 ASP 35 HB2 -0.10 -0.03 0.09 -0.04 2.71 2.62 2j4bD1 ASP 35 HB3 -0.08 0.01 0.11 -0.04 2.70 2.70 2j4bD1 LEU 36 H -0.32 0.03 -0.50 -0.55 8.37 7.04 2j4bD1 LEU 36 HA -0.24 0.11 0.45 -0.75 4.35 3.91 2j4bD1 LEU 36 HB2 -0.38 0.02 0.07 -0.04 1.64 1.31 2j4bD1 LEU 36 HB3 -1.02 -0.01 0.02 -0.04 1.64 0.58 2j4bD1 LEU 36 HG -0.67 -0.02 -0.14 -0.04 1.64 0.76 2j4bD1 LEU 36 HD13 -0.17 0.01 0.09 -0.04 0.93 0.81 2j4bD1 LEU 36 HD23 -0.35 0.01 -0.00 -0.04 0.89 0.50 2j4bD1 PHE 37 H -0.26 0.63 -0.19 -0.55 8.34 7.97 2j4bD1 PHE 37 HA 0.02 0.11 0.80 -0.75 4.62 4.79 2j4bD1 PHE 37 HB2 -0.06 0.16 -0.02 -0.04 3.15 3.19 2j4bD1 PHE 37 HB3 0.05 -0.07 0.14 -0.04 3.06 3.13 2j4bD1 PHE 37 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 2j4bD1 PHE 37 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2j4bD1 PHE 37 HZ -0.19 0.04 -0.03 -0.04 7.32 7.09 2j4bD1 LYS 38 H -0.03 0.30 -0.25 -0.55 8.42 7.89 2j4bD1 LYS 38 HA -0.01 0.07 0.51 -0.75 4.32 4.14 2j4bD1 LYS 38 HB2 -0.05 0.11 0.15 -0.04 1.87 2.05 2j4bD1 LYS 38 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 2j4bD1 LYS 38 HG2 -0.09 0.11 -0.02 -0.04 1.46 1.42 2j4bD1 LYS 38 HG3 -0.08 0.05 -0.11 -0.04 1.46 1.27 2j4bD1 LYS 38 HD2 -0.06 -0.08 0.04 -0.04 1.69 1.54 2j4bD1 LYS 38 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.50 2j4bD1 LYS 38 HE2 -0.11 0.30 0.01 -0.04 2.99 3.15 2j4bD1 LYS 38 HE3 -0.09 -0.01 -0.08 -0.04 2.99 2.77 2j4bD1 ASN 39 H 0.00 0.20 -0.16 -0.55 8.53 8.03 2j4bD1 ASN 39 HA 0.01 0.07 0.35 -0.75 4.76 4.44 2j4bD1 ASN 39 HB2 0.01 0.01 0.09 -0.04 2.88 2.95 2j4bD1 ASN 39 HB3 0.02 0.03 -0.02 -0.04 2.79 2.78 2j4bD1 ASN 39 HD21 -0.03 0.00 0.04 -0.04 7.03 7.00 2j4bD1 ASN 39 HD22 -0.02 0.00 0.05 -0.04 7.74 7.73 2j4bD1 ASP 40 H 0.09 0.07 -0.32 -0.55 8.40 7.70 2j4bD1 ASP 40 HA 0.09 0.19 0.66 -0.75 4.63 4.82 2j4bD1 ASP 40 HB2 0.16 0.04 0.13 -0.04 2.71 3.00 2j4bD1 ASP 40 HB3 0.14 -0.01 0.12 -0.04 2.70 2.91 2j4bD1 LEU 41 H 0.09 0.27 -0.10 -0.55 8.37 8.09 2j4bD1 LEU 41 HA 0.15 0.10 0.63 -0.75 4.35 4.47 2j4bD1 LEU 41 HB2 0.04 0.03 0.16 -0.04 1.64 1.83 2j4bD1 LEU 41 HB3 0.14 -0.03 0.01 -0.04 1.64 1.72 2j4bD1 LEU 41 HG 0.14 -0.00 0.05 -0.04 1.64 1.78 2j4bD1 LEU 41 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 2j4bD1 LEU 41 HD23 0.29 0.01 -0.05 -0.04 0.89 1.10 2j4bD1 LEU 42 H 0.05 0.59 0.14 -0.55 8.37 8.61 2j4bD1 LEU 42 HA 0.05 -0.01 0.39 -0.75 4.35 4.02 2j4bD1 LEU 42 HB2 0.02 0.15 0.09 -0.04 1.64 1.86 2j4bD1 LEU 42 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.53 2j4bD1 LEU 42 HG -0.01 0.01 0.07 -0.04 1.64 1.66 2j4bD1 LEU 42 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.82 2j4bD1 LEU 42 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2j4bD1 PRO 43 HA 0.13 -0.00 0.41 -0.51 4.44 4.48 2j4bD1 PRO 43 HB2 0.15 0.07 -0.07 -0.04 2.28 2.39 2j4bD1 PRO 43 HB3 0.15 -0.02 0.11 -0.04 2.02 2.23 2j4bD1 PRO 43 HG2 0.09 0.10 0.12 -0.04 2.03 2.30 2j4bD1 PRO 43 HG3 0.07 -0.03 0.10 -0.04 2.03 2.13 2j4bD1 PRO 43 HD2 0.09 0.04 -0.91 -0.04 3.68 2.86 2j4bD1 PRO 43 HD3 0.06 0.12 -0.02 -0.04 3.65 3.77 2j4bD1 LEU 44 H 0.13 0.51 -0.60 -0.55 8.37 7.87 2j4bD1 LEU 44 HA 0.14 0.07 0.45 -0.75 4.35 4.25 2j4bD1 LEU 44 HB2 0.14 0.08 0.09 -0.04 1.64 1.91 2j4bD1 LEU 44 HB3 0.13 0.03 -0.01 -0.04 1.64 1.75 2j4bD1 LEU 44 HG 0.11 -0.07 0.06 -0.04 1.64 1.70 2j4bD1 LEU 44 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.97 2j4bD1 LEU 44 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.86 2j4bD1 LEU 45 H 0.15 0.63 -0.10 -0.55 8.37 8.51 2j4bD1 LEU 45 HA 0.21 0.00 0.35 -0.75 4.35 4.16 2j4bD1 LEU 45 HB2 0.23 0.12 0.13 -0.04 1.64 2.08 2j4bD1 LEU 45 HB3 0.33 -0.05 -0.00 -0.04 1.64 1.88 2j4bD1 LEU 45 HG 0.05 0.08 0.06 -0.04 1.64 1.80 2j4bD1 LEU 45 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.81 2j4bD1 LEU 45 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.60 2j4bD1 TYR 46 H 0.27 0.22 -0.19 -0.55 8.29 8.04 2j4bD1 TYR 46 HA -0.55 -0.00 0.25 -0.75 4.56 3.51 2j4bD1 TYR 46 HB2 -0.02 -0.03 0.06 -0.04 3.06 3.02 2j4bD1 TYR 46 HB3 -0.03 0.18 0.10 -0.04 2.98 3.18 2j4bD1 TYR 46 HD2 -0.30 0.03 -0.05 -0.04 7.15 6.79 2j4bD1 TYR 46 HE2 0.23 0.01 -0.05 -0.04 6.85 7.00 2j4bD1 PRO 47 HA -0.19 0.04 0.51 -0.51 4.44 4.29 2j4bD1 PRO 47 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.21 2j4bD1 PRO 47 HB3 -0.61 0.05 0.08 -0.04 2.02 1.50 2j4bD1 PRO 47 HG2 -0.00 0.12 0.05 -0.04 2.03 2.15 2j4bD1 PRO 47 HG3 -0.27 0.06 0.02 -0.04 2.03 1.81 2j4bD1 PRO 47 HD2 0.09 0.11 -0.11 -0.04 3.68 3.73 2j4bD1 PRO 47 HD3 -0.12 0.09 0.09 -0.04 3.65 3.66 2j4bD1 LEU 48 H 0.08 0.44 -0.27 -0.55 8.37 8.07 2j4bD1 LEU 48 HA 0.14 -0.00 0.35 -0.75 4.35 4.08 2j4bD1 LEU 48 HB2 0.16 0.13 0.11 -0.04 1.64 1.99 2j4bD1 LEU 48 HB3 0.32 0.09 0.15 -0.04 1.64 2.15 2j4bD1 LEU 48 HG 0.34 -0.06 -0.12 -0.04 1.64 1.76 2j4bD1 LEU 48 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 2j4bD1 LEU 48 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.04 2j4bD1 PHE 49 H 0.29 0.83 0.01 -0.55 8.34 8.91 2j4bD1 PHE 49 HA -0.03 -0.08 0.44 -0.75 4.62 4.19 2j4bD1 PHE 49 HB2 0.09 -0.03 0.04 -0.04 3.15 3.21 2j4bD1 PHE 49 HB3 -0.37 0.21 0.15 -0.04 3.06 3.01 2j4bD1 PHE 49 HD2 -0.59 0.01 -0.08 -0.04 7.28 6.57 2j4bD1 PHE 49 HE2 -0.68 0.03 -0.09 -0.04 7.38 6.60 2j4bD1 PHE 49 HZ -1.32 0.05 -0.00 -0.04 7.32 6.01 2j4bD1 ILE 50 H -0.48 0.56 -0.19 -0.55 8.25 7.59 2j4bD1 ILE 50 HA -0.95 -0.01 0.46 -0.75 4.18 2.93 2j4bD1 ILE 50 HB -1.24 0.16 0.16 -0.04 1.89 0.93 2j4bD1 ILE 50 HG12 -1.21 0.11 0.01 -0.04 1.49 0.36 2j4bD1 ILE 50 HG13 -1.71 -0.02 -0.03 -0.04 1.21 -0.59 2j4bD1 ILE 50 HG23 -2.30 -0.01 -0.09 -0.04 0.93 -1.52 2j4bD1 ILE 50 HD13 -1.38 -0.02 -0.04 -0.04 0.88 -0.60 2j4bD1 HIS 51 H -0.20 0.65 -0.04 -0.55 8.41 8.27 2j4bD1 HIS 51 HA -0.17 0.03 0.32 -0.75 4.63 4.05 2j4bD1 HIS 51 HB2 -0.04 0.07 0.14 -0.04 3.26 3.40 2j4bD1 HIS 51 HB3 -0.01 -0.08 -0.05 -0.04 3.20 3.02 2j4bD1 HIS 51 HD2 0.02 -0.04 -0.14 -0.04 6.97 6.77 2j4bD1 HIS 51 HE1 -0.51 0.16 0.05 -0.04 7.75 7.42 2j4bD1 ILE 52 H 0.01 0.78 -0.04 -0.55 8.25 8.46 2j4bD1 ILE 52 HA -0.05 -0.02 0.55 -0.75 4.18 3.90 2j4bD1 ILE 52 HB -0.26 0.16 0.09 -0.04 1.89 1.84 2j4bD1 ILE 52 HG12 -0.11 -0.11 -0.01 -0.04 1.49 1.21 2j4bD1 ILE 52 HG13 0.16 0.18 0.00 -0.04 1.21 1.51 2j4bD1 ILE 52 HG23 -0.98 -0.03 -0.22 -0.04 0.93 -0.35 2j4bD1 ILE 52 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 2j4bD1 TYR 53 H -0.14 0.59 -0.19 -0.55 8.29 8.01 2j4bD1 TYR 53 HA -0.05 -0.04 0.42 -0.75 4.56 4.14 2j4bD1 TYR 53 HB2 -0.33 0.06 0.14 -0.04 3.06 2.89 2j4bD1 TYR 53 HB3 -0.42 0.20 0.25 -0.04 2.98 2.97 2j4bD1 TYR 53 HD2 0.04 0.01 0.01 -0.04 7.15 7.17 2j4bD1 TYR 53 HE2 0.10 0.00 -0.15 -0.04 6.85 6.76 2j4bD1 PHE 54 H -0.03 0.83 -0.03 -0.55 8.34 8.55 2j4bD1 PHE 54 HA -0.29 -0.02 0.35 -0.75 4.62 3.90 2j4bD1 PHE 54 HB2 -0.16 0.12 0.09 -0.04 3.15 3.16 2j4bD1 PHE 54 HB3 -0.10 -0.04 -0.05 -0.04 3.06 2.82 2j4bD1 PHE 54 HD2 -0.21 -0.02 -0.11 -0.04 7.28 6.90 2j4bD1 PHE 54 HE2 0.14 0.13 0.00 -0.04 7.38 7.61 2j4bD1 PHE 54 HZ 0.41 -0.09 0.01 -0.04 7.32 7.60 2j4bD1 ASP 55 H 0.04 0.49 -0.35 -0.55 8.40 8.04 2j4bD1 ASP 55 HA 0.04 0.03 0.50 -0.75 4.63 4.44 2j4bD1 ASP 55 HB2 0.04 0.10 0.25 -0.04 2.71 3.05 2j4bD1 ASP 55 HB3 0.01 -0.10 0.00 -0.04 2.70 2.58 2j4bD1 LEU 56 H -0.09 0.70 -0.02 -0.55 8.37 8.42 2j4bD1 LEU 56 HA -0.07 -0.03 0.49 -0.75 4.35 3.99 2j4bD1 LEU 56 HB2 -0.08 0.24 0.18 -0.04 1.64 1.94 2j4bD1 LEU 56 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.53 2j4bD1 LEU 56 HG -0.19 0.17 0.06 -0.04 1.64 1.64 2j4bD1 LEU 56 HD13 -0.07 -0.05 -0.24 -0.04 0.93 0.53 2j4bD1 LEU 56 HD23 -0.09 -0.04 0.01 -0.04 0.89 0.72 2j4bD1 ILE 57 H -0.14 0.53 -0.26 -0.55 8.25 7.84 2j4bD1 ILE 57 HA -0.09 -0.04 0.17 -0.75 4.18 3.47 2j4bD1 ILE 57 HB -0.21 0.17 0.05 -0.04 1.89 1.87 2j4bD1 ILE 57 HG12 -0.19 0.02 -0.17 -0.04 1.49 1.10 2j4bD1 ILE 57 HG13 -0.32 0.00 -0.01 -0.04 1.21 0.84 2j4bD1 ILE 57 HG23 -0.15 -0.00 -0.42 -0.04 0.93 0.32 2j4bD1 ILE 57 HD13 -0.69 -0.00 -0.23 -0.04 0.88 -0.08 2j4bD1 GLN 58 H -0.06 0.60 -0.19 -0.55 8.47 8.28 2j4bD1 GLN 58 HA -0.04 -0.06 0.42 -0.75 4.36 3.93 2j4bD1 GLN 58 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 2j4bD1 GLN 58 HB3 -0.00 0.12 0.11 -0.04 2.02 2.21 2j4bD1 GLN 58 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 2j4bD1 GLN 58 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 2j4bD1 GLN 58 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 2j4bD1 GLN 58 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.63 2j4bD1 GLN 59 H -0.03 0.44 -0.43 -0.55 8.47 7.90 2j4bD1 GLN 59 HA -0.02 0.11 0.73 -0.75 4.36 4.43 2j4bD1 GLN 59 HB2 -0.03 0.04 0.14 -0.04 2.15 2.26 2j4bD1 GLN 59 HB3 -0.02 -0.08 0.17 -0.04 2.02 2.04 2j4bD1 GLN 59 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 2j4bD1 GLN 59 HG3 -0.02 0.29 0.03 -0.04 2.39 2.65 2j4bD1 GLN 59 HE21 -0.07 -0.10 -0.08 -0.04 6.97 6.67 2j4bD1 GLN 59 HE22 -0.05 0.13 -0.36 -0.04 7.69 7.38 2j4bD1 ASN 60 H -0.04 0.51 -0.48 -0.55 8.53 7.97 2j4bD1 ASN 60 HA -0.03 0.04 0.33 -0.75 4.76 4.34 2j4bD1 ASN 60 HB2 -0.02 0.22 0.03 -0.04 2.88 3.06 2j4bD1 ASN 60 HB3 -0.03 -0.11 0.23 -0.04 2.79 2.84 2j4bD1 ASN 60 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 2j4bD1 ASN 60 HD22 -0.02 0.03 -0.13 -0.04 7.74 7.58 2j4bD1 LYS 61 H -0.03 0.47 -0.35 -0.55 8.42 7.96 2j4bD1 LYS 61 HA -0.01 0.12 0.80 -0.75 4.32 4.48 2j4bD1 LYS 61 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 2j4bD1 LYS 61 HB3 0.00 -0.17 0.10 -0.04 1.79 1.68 2j4bD1 LYS 61 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.41 2j4bD1 LYS 61 HG3 -0.02 0.17 -0.11 -0.04 1.46 1.46 2j4bD1 LYS 61 HD2 -0.03 -0.06 0.04 -0.04 1.69 1.60 2j4bD1 LYS 61 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 2j4bD1 LYS 61 HE2 -0.02 0.10 0.02 -0.04 2.99 3.05 2j4bD1 LYS 61 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 2j4bD1 THR 62 H -0.00 0.34 -0.09 -0.55 8.28 7.98 2j4bD1 THR 62 HA 0.02 0.15 0.18 -0.75 4.39 3.99 2j4bD1 THR 62 HB 0.00 -0.05 0.07 -0.04 4.32 4.30 2j4bD1 THR 62 HG23 0.05 0.07 0.06 -0.04 1.22 1.36 2j4bD1 ASP 63 H 0.02 0.12 -0.01 -0.55 8.40 7.99 2j4bD1 ASP 63 HA 0.06 0.10 0.39 -0.75 4.63 4.43 2j4bD1 ASP 63 HB2 0.03 -0.05 0.11 -0.04 2.71 2.77 2j4bD1 ASP 63 HB3 0.05 0.05 -0.03 -0.04 2.70 2.72 2j4bD1 GLU 64 H 0.05 0.08 -0.23 -0.55 8.60 7.95 2j4bD1 GLU 64 HA 0.10 0.01 0.35 -0.75 4.29 4.00 2j4bD1 GLU 64 HB2 0.03 0.05 0.06 -0.04 2.09 2.18 2j4bD1 GLU 64 HB3 0.04 0.03 -0.02 -0.04 1.99 1.99 2j4bD1 GLU 64 HG2 0.04 0.01 0.03 -0.04 2.34 2.39 2j4bD1 GLU 64 HG3 0.05 -0.04 0.03 -0.04 2.34 2.33 2j4bD1 ALA 65 H 0.08 0.47 -0.33 -0.55 8.40 8.08 2j4bD1 ALA 65 HA 0.20 -0.02 0.41 -0.75 4.34 4.18 2j4bD1 ALA 65 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 2j4bD1 LYS 66 H 0.21 0.58 0.03 -0.55 8.42 8.68 2j4bD1 LYS 66 HA 0.35 0.04 0.37 -0.75 4.32 4.33 2j4bD1 LYS 66 HB2 0.17 0.08 0.20 -0.04 1.87 2.28 2j4bD1 LYS 66 HB3 0.19 -0.05 0.01 -0.04 1.79 1.90 2j4bD1 LYS 66 HG2 0.40 0.04 0.04 -0.04 1.46 1.89 2j4bD1 LYS 66 HG3 0.36 0.04 0.06 -0.04 1.46 1.87 2j4bD1 LYS 66 HD2 0.10 0.00 -0.02 -0.04 1.69 1.74 2j4bD1 LYS 66 HD3 0.10 -0.04 -0.07 -0.04 1.68 1.63 2j4bD1 LYS 66 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2j4bD1 LYS 66 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 2j4bD1 GLU 67 H 0.18 0.67 -0.08 -0.55 8.60 8.83 2j4bD1 GLU 67 HA 0.13 0.01 0.44 -0.75 4.29 4.11 2j4bD1 GLU 67 HB2 0.16 0.07 0.13 -0.04 2.09 2.41 2j4bD1 GLU 67 HB3 0.12 -0.04 -0.03 -0.04 1.99 2.00 2j4bD1 GLU 67 HG2 0.08 -0.02 0.00 -0.04 2.34 2.36 2j4bD1 GLU 67 HG3 0.10 0.15 -0.05 -0.04 2.34 2.49 2j4bD1 PHE 68 H 0.36 0.63 -0.06 -0.55 8.34 8.72 2j4bD1 PHE 68 HA 0.22 -0.03 0.45 -0.75 4.62 4.51 2j4bD1 PHE 68 HB2 0.14 -0.04 0.12 -0.04 3.15 3.33 2j4bD1 PHE 68 HB3 0.19 0.22 0.17 -0.04 3.06 3.60 2j4bD1 PHE 68 HD2 0.12 0.03 -0.08 -0.04 7.28 7.30 2j4bD1 PHE 68 HE2 -0.38 0.08 0.01 -0.04 7.38 7.04 2j4bD1 PHE 68 HZ -0.80 -0.01 -0.04 -0.04 7.32 6.42 2j4bD1 PHE 69 H 0.45 0.59 -0.14 -0.55 8.34 8.69 2j4bD1 PHE 69 HA 0.06 -0.01 0.35 -0.75 4.62 4.27 2j4bD1 PHE 69 HB2 -0.11 0.12 0.09 -0.04 3.15 3.21 2j4bD1 PHE 69 HB3 0.03 0.08 0.11 -0.04 3.06 3.24 2j4bD1 PHE 69 HD2 -1.09 0.00 -0.15 -0.04 7.28 6.01 2j4bD1 PHE 69 HE2 -0.32 -0.02 -0.09 -0.04 7.38 6.92 2j4bD1 PHE 69 HZ 0.08 0.07 -0.01 -0.04 7.32 7.41 2j4bD1 GLU 70 H 0.23 0.59 -0.10 -0.55 8.60 8.77 2j4bD1 GLU 70 HA 0.14 -0.01 0.39 -0.75 4.29 4.05 2j4bD1 GLU 70 HB2 0.15 0.04 0.14 -0.04 2.09 2.38 2j4bD1 GLU 70 HB3 0.08 0.11 0.16 -0.04 1.99 2.30 2j4bD1 GLU 70 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.30 2j4bD1 GLU 70 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.21 2j4bD1 LYS 71 H -0.08 0.46 -0.23 -0.55 8.42 8.01 2j4bD1 LYS 71 HA -0.24 0.04 0.37 -0.75 4.32 3.73 2j4bD1 LYS 71 HB2 -0.19 0.05 0.10 -0.04 1.87 1.79 2j4bD1 LYS 71 HB3 -0.61 0.06 0.08 -0.04 1.79 1.29 2j4bD1 LYS 71 HG2 -1.17 -0.02 -0.05 -0.04 1.46 0.18 2j4bD1 LYS 71 HG3 -0.37 -0.02 0.10 -0.04 1.46 1.13 2j4bD1 LYS 71 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.51 2j4bD1 LYS 71 HD3 -0.13 -0.03 -0.01 -0.04 1.68 1.47 2j4bD1 LYS 71 HE2 -0.07 0.05 -0.01 -0.04 2.99 2.91 2j4bD1 LYS 71 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2j4bD1 TYR 72 H -0.23 0.35 -0.28 -0.55 8.29 7.58 2j4bD1 TYR 72 HA -0.20 0.18 0.98 -0.75 4.56 4.77 2j4bD1 TYR 72 HB2 -0.57 0.11 0.00 -0.04 3.06 2.56 2j4bD1 TYR 72 HB3 -0.29 -0.08 0.09 -0.04 2.98 2.67 2j4bD1 TYR 72 HD2 -0.54 0.13 0.01 -0.04 7.15 6.71 2j4bD1 TYR 72 HE2 0.10 -0.03 -0.03 -0.04 6.85 6.85 2j4bD1 ARG 73 H -0.21 0.47 0.01 -0.55 8.46 8.18 2j4bD1 ARG 73 HA -0.53 0.04 0.36 -0.75 4.34 3.46 2j4bD1 ARG 73 HB2 -0.14 -0.08 0.01 -0.04 1.90 1.65 2j4bD1 ARG 73 HB3 -0.38 0.25 0.13 -0.04 1.80 1.76 2j4bD1 ARG 73 HG2 -0.06 0.11 0.08 -0.04 1.67 1.76 2j4bD1 ARG 73 HG3 -0.02 -0.07 -0.25 -0.04 1.67 1.29 2j4bD1 ARG 73 HD2 0.24 0.04 -0.10 -0.04 3.22 3.35 2j4bD1 ARG 73 HD3 0.10 -0.01 -0.02 -0.04 3.22 3.25 2j4bD1 GLY 74 H -0.12 0.21 -0.35 -0.55 8.43 7.62 2j4bD1 GLY 74 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 2j4bD1 GLY 74 HA3 -0.05 0.09 0.21 -0.51 4.01 3.75 2j4bD1 ASP 75 H -0.24 0.49 -0.43 -0.55 8.40 7.68 2j4bD1 ASP 75 HA -0.13 0.06 0.53 -0.75 4.63 4.34 2j4bD1 ASP 75 HB2 -0.72 0.24 0.08 -0.04 2.71 2.27 2j4bD1 ASP 75 HB3 -0.47 -0.06 0.06 -0.04 2.70 2.19 2j4bD1 HIS 76 H -0.17 0.41 -0.59 -0.55 8.41 7.51 2j4bD1 HIS 76 HA -0.14 0.17 0.84 -0.75 4.63 4.75 2j4bD1 HIS 76 HB2 -0.06 0.09 0.08 -0.04 3.26 3.34 2j4bD1 HIS 76 HB3 -0.04 -0.06 0.09 -0.04 3.20 3.14 2j4bD1 HIS 76 HD2 -0.95 0.06 -0.05 -0.04 6.97 5.98 2j4bD1 HIS 76 HE1 0.12 -0.11 -0.40 -0.04 7.75 7.31 2j4bD1 TYR 77 H 0.08 0.36 -0.24 -0.55 8.29 7.95 2j4bD1 TYR 77 HA -0.01 0.08 0.39 -0.75 4.56 4.27 2j4bD1 TYR 77 HB2 -0.02 -0.02 0.09 -0.04 3.06 3.07 2j4bD1 TYR 77 HB3 -0.04 0.09 0.12 -0.04 2.98 3.11 2j4bD1 TYR 77 HD2 -0.04 0.18 -0.06 -0.04 7.15 7.18 2j4bD1 TYR 77 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.77 2j4bD1 ASN 78 H -0.56 0.14 -0.31 -0.55 8.53 7.26 2j4bD1 ASN 78 HA -0.15 0.08 0.51 -0.75 4.76 4.44 2j4bD1 ASN 78 HB2 -0.16 0.02 0.10 -0.04 2.88 2.80 2j4bD1 ASN 78 HB3 -0.38 0.01 0.07 -0.04 2.79 2.45 2j4bD1 ASN 78 HD21 -0.08 0.02 -0.09 -0.04 7.03 6.84 2j4bD1 ASN 78 HD22 -0.10 -0.01 -0.10 -0.04 7.74 7.49 2j4bD1 LYS 79 H -0.06 0.54 -0.68 -0.55 8.42 7.66 2j4bD1 LYS 79 HA -0.07 0.13 0.80 -0.75 4.32 4.42 2j4bD1 LYS 79 HB2 -0.22 0.16 0.10 -0.04 1.87 1.88 2j4bD1 LYS 79 HB3 -0.29 -0.10 0.18 -0.04 1.79 1.54 2j4bD1 LYS 79 HG2 -0.21 0.04 -0.06 -0.04 1.46 1.20 2j4bD1 LYS 79 HG3 -0.18 -0.09 -0.46 -0.04 1.46 0.68 2j4bD1 LYS 79 HD2 -0.63 -0.01 -0.02 -0.04 1.69 0.99 2j4bD1 LYS 79 HD3 -1.19 -0.01 -0.01 -0.04 1.68 0.44 2j4bD1 LYS 79 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 2j4bD1 LYS 79 HE3 -0.10 -0.01 -0.06 -0.04 2.99 2.77 2j4bD1 SER 80 H 0.02 0.37 -0.11 -0.55 8.46 8.19 2j4bD1 SER 80 HA 0.07 0.08 0.24 -0.75 4.49 4.14 2j4bD1 SER 80 HB2 0.05 -0.02 0.04 -0.04 3.95 3.99 2j4bD1 SER 80 HB3 0.08 0.09 0.17 -0.04 3.93 4.24 2j4bD1 GLU 81 H 0.01 0.11 -0.23 -0.55 8.60 7.94 2j4bD1 GLU 81 HA 0.00 0.11 0.46 -0.75 4.29 4.10 2j4bD1 GLU 81 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2j4bD1 GLU 81 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 2j4bD1 GLU 81 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2j4bD1 GLU 81 HG3 0.00 -0.00 0.02 -0.04 2.34 2.31 2j4bD1 GLU 82 H 0.02 0.14 -0.08 -0.55 8.60 8.14 2j4bD1 GLU 82 HA -0.10 0.03 0.38 -0.75 4.29 3.85 2j4bD1 GLU 82 HB2 0.16 0.13 0.11 -0.04 2.09 2.45 2j4bD1 GLU 82 HB3 0.38 0.03 -0.03 -0.04 1.99 2.32 2j4bD1 GLU 82 HG2 0.04 -0.01 0.03 -0.04 2.34 2.37 2j4bD1 GLU 82 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 2j4bD1 ILE 83 H 0.16 0.41 -0.23 -0.55 8.25 8.04 2j4bD1 ILE 83 HA 0.49 0.03 0.40 -0.75 4.18 4.35 2j4bD1 ILE 83 HB 0.16 0.04 0.05 -0.04 1.89 2.10 2j4bD1 ILE 83 HG12 0.23 0.11 0.02 -0.04 1.49 1.82 2j4bD1 ILE 83 HG13 0.13 0.07 -0.09 -0.04 1.21 1.29 2j4bD1 ILE 83 HG23 0.23 -0.00 -0.16 -0.04 0.93 0.96 2j4bD1 ILE 83 HD13 0.25 -0.02 -0.02 -0.04 0.88 1.05 2j4bD1 LYS 84 H 0.09 0.47 -0.20 -0.55 8.42 8.23 2j4bD1 LYS 84 HA 0.10 0.00 0.40 -0.75 4.32 4.06 2j4bD1 LYS 84 HB2 0.05 0.08 0.16 -0.04 1.87 2.12 2j4bD1 LYS 84 HB3 -0.00 0.09 0.09 -0.04 1.79 1.93 2j4bD1 LYS 84 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 2j4bD1 LYS 84 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 2j4bD1 LYS 84 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2j4bD1 LYS 84 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2j4bD1 LYS 84 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2j4bD1 LYS 84 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2j4bD1 GLN 85 H -0.09 0.32 -0.30 -0.55 8.47 7.86 2j4bD1 GLN 85 HA -0.19 0.00 0.51 -0.75 4.36 3.93 2j4bD1 GLN 85 HB2 -0.53 0.25 0.23 -0.04 2.15 2.06 2j4bD1 GLN 85 HB3 -1.32 -0.07 -0.04 -0.04 2.02 0.55 2j4bD1 GLN 85 HG2 -0.61 -0.04 0.03 -0.04 2.40 1.73 2j4bD1 GLN 85 HG3 -0.32 0.04 0.02 -0.04 2.39 2.09 2j4bD1 GLN 85 HE21 -0.35 -0.01 -0.01 -0.04 6.97 6.55 2j4bD1 GLN 85 HE22 -0.52 -0.02 -0.01 -0.04 7.69 7.11 2j4bD1 PHE 86 H 0.07 0.50 -0.05 -0.55 8.34 8.31 2j4bD1 PHE 86 HA 0.30 -0.02 0.31 -0.75 4.62 4.45 2j4bD1 PHE 86 HB2 0.30 0.09 0.13 -0.04 3.15 3.64 2j4bD1 PHE 86 HB3 0.19 -0.02 0.02 -0.04 3.06 3.21 2j4bD1 PHE 86 HD2 0.31 -0.00 -0.07 -0.04 7.28 7.48 2j4bD1 PHE 86 HE2 0.25 -0.03 -0.05 -0.04 7.38 7.51 2j4bD1 PHE 86 HZ 0.09 0.05 -0.05 -0.04 7.32 7.38 2j4bD1 GLU 87 H 0.05 0.38 -0.34 -0.55 8.60 8.14 2j4bD1 GLU 87 HA -0.90 0.02 0.20 -0.75 4.29 2.86 2j4bD1 GLU 87 HB2 -0.11 -0.07 0.05 -0.04 2.09 1.92 2j4bD1 GLU 87 HB3 0.06 0.07 0.06 -0.04 1.99 2.14 2j4bD1 GLU 87 HG2 -0.02 0.33 0.03 -0.04 2.34 2.64 2j4bD1 GLU 87 HG3 -0.07 -0.04 -0.36 -0.04 2.34 1.83 2j4bD1 SER 88 H -0.11 0.30 -0.44 -0.55 8.46 7.67 2j4bD1 SER 88 HA -0.50 0.13 0.63 -0.75 4.49 3.99 2j4bD1 SER 88 HB2 -0.07 -0.07 0.11 -0.04 3.95 3.88 2j4bD1 SER 88 HB3 -0.07 0.01 0.02 -0.04 3.93 3.85 2j4bD1 ILE 89 H -0.09 0.50 -0.25 -0.55 8.25 7.85 2j4bD1 ILE 89 HA -0.05 -0.03 0.77 -0.75 4.18 4.11 2j4bD1 ILE 89 HB 0.29 0.15 0.16 -0.04 1.89 2.45 2j4bD1 ILE 89 HG12 0.18 0.09 0.01 -0.04 1.49 1.72 2j4bD1 ILE 89 HG13 0.31 -0.04 -0.03 -0.04 1.21 1.40 2j4bD1 ILE 89 HG23 -0.03 -0.04 -0.22 -0.04 0.93 0.60 2j4bD1 ILE 89 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.67 2j4bD1 TYR 90 H 0.78 0.04 0.14 -0.55 8.29 8.70 2j4bD1 TYR 90 HA 0.05 0.26 0.73 -0.75 4.56 4.85 2j4bD1 TYR 90 HB2 0.20 -0.04 0.01 -0.04 3.06 3.19 2j4bD1 TYR 90 HB3 0.04 -0.06 0.01 -0.04 2.98 2.94 2j4bD1 TYR 90 HD2 0.14 -0.02 -0.02 -0.04 7.15 7.20 2j4bD1 TYR 90 HE2 0.04 -0.03 0.00 -0.04 6.85 6.82 2j4bD1 THR 91 H 0.06 0.06 0.12 -0.55 8.28 7.96 2j4bD1 THR 91 HA -0.08 0.34 0.96 -0.75 4.39 4.85 2j4bD1 THR 91 HB -0.17 -0.06 0.17 -0.04 4.32 4.22 2j4bD1 THR 91 HG23 -0.15 0.04 -0.17 -0.04 1.22 0.90 2j4bD1 VAL 92 H -0.09 0.24 0.16 -0.55 8.24 8.01 2j4bD1 VAL 92 HA -0.05 0.16 0.45 -0.75 4.13 3.94 2j4bD1 VAL 92 HB -0.05 -0.04 0.15 -0.04 2.12 2.15 2j4bD1 VAL 92 HG13 0.04 0.02 -0.10 -0.04 0.97 0.88 2j4bD1 VAL 92 HG23 -0.03 0.06 0.04 -0.04 0.95 0.98 2j4bD1 GLN 93 H -0.10 0.09 -0.06 -0.55 8.47 7.86 2j4bD1 GLN 93 HA -0.02 0.14 0.43 -0.75 4.36 4.16 2j4bD1 GLN 93 HB2 -0.08 0.05 0.08 -0.04 2.15 2.16 2j4bD1 GLN 93 HB3 -0.12 -0.04 0.07 -0.04 2.02 1.88 2j4bD1 GLN 93 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.34 2j4bD1 GLN 93 HG3 0.03 0.01 -0.24 -0.04 2.39 2.15 2j4bD1 GLN 93 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.93 2j4bD1 GLN 93 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2j4bD1 HIS 94 H -0.10 0.01 -0.40 -0.55 8.41 7.37 2j4bD1 HIS 94 HA -0.02 0.10 0.48 -0.75 4.63 4.43 2j4bD1 HIS 94 HB2 -0.05 0.00 0.15 -0.04 3.26 3.33 2j4bD1 HIS 94 HB3 -0.04 0.09 0.05 -0.04 3.20 3.25 2j4bD1 HIS 94 HD2 0.01 0.02 -0.09 -0.04 6.97 6.87 2j4bD1 HIS 94 HE1 0.25 0.07 0.05 -0.04 7.75 8.08 2j4bD1 ILE 95 H -0.03 0.32 -0.24 -0.55 8.25 7.75 2j4bD1 ILE 95 HA -0.20 0.01 0.35 -0.75 4.18 3.59 2j4bD1 ILE 95 HB -0.13 0.12 0.12 -0.04 1.89 1.96 2j4bD1 ILE 95 HG12 -0.92 -0.02 -0.05 -0.04 1.49 0.46 2j4bD1 ILE 95 HG13 -0.31 0.09 0.02 -0.04 1.21 0.97 2j4bD1 ILE 95 HG23 -0.26 0.00 -0.24 -0.04 0.93 0.40 2j4bD1 ILE 95 HD13 -0.52 -0.01 -0.06 -0.04 0.88 0.25 2j4bD1 HIS 96 H 0.14 0.30 -0.22 -0.55 8.41 8.09 2j4bD1 HIS 96 HA -0.11 0.07 0.38 -0.75 4.63 4.21 2j4bD1 HIS 96 HB2 -0.06 0.02 0.14 -0.04 3.26 3.32 2j4bD1 HIS 96 HB3 -0.12 -0.02 -0.01 -0.04 3.20 3.00 2j4bD1 HIS 96 HD2 -0.15 -0.01 -0.00 -0.04 6.97 6.76 2j4bD1 HIS 96 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 2j4bD1 GLU 97 H 0.04 0.35 -0.27 -0.55 8.60 8.18 2j4bD1 GLU 97 HA -0.02 0.04 0.35 -0.75 4.29 3.91 2j4bD1 GLU 97 HB2 0.04 0.06 0.14 -0.04 2.09 2.29 2j4bD1 GLU 97 HB3 0.01 -0.06 -0.06 -0.04 1.99 1.83 2j4bD1 GLU 97 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2j4bD1 GLU 97 HG3 0.04 0.08 0.03 -0.04 2.34 2.44 2j4bD1 ASN 98 H -0.10 0.39 -0.33 -0.55 8.53 7.95 2j4bD1 ASN 98 HA -0.10 0.09 0.80 -0.75 4.76 4.80 2j4bD1 ASN 98 HB2 -0.39 0.14 0.18 -0.04 2.88 2.77 2j4bD1 ASN 98 HB3 -0.90 -0.15 0.03 -0.04 2.79 1.73 2j4bD1 ASN 98 HD21 -0.09 -0.04 -0.03 -0.04 7.03 6.83 2j4bD1 ASN 98 HD22 -0.08 0.49 0.13 -0.04 7.74 8.24 2j4bD1 ASN 99 H -0.02 0.20 0.15 -0.55 8.53 8.31 2j4bD1 ASN 99 HA 0.06 0.15 0.32 -0.75 4.76 4.53 2j4bD1 ASN 99 HB2 0.07 -0.02 0.16 -0.04 2.88 3.05 2j4bD1 ASN 99 HB3 0.10 0.02 -0.01 -0.04 2.79 2.86 2j4bD1 ASN 99 HD21 0.03 0.04 -0.00 -0.04 7.03 7.05 2j4bD1 ASN 99 HD22 0.12 -0.04 0.04 -0.04 7.74 7.82 2j4bD1 PHE 100 H 0.10 0.09 -0.11 -0.55 8.34 7.87 2j4bD1 PHE 100 HA 0.14 0.09 0.38 -0.75 4.62 4.48 2j4bD1 PHE 100 HB2 0.05 0.05 0.03 -0.04 3.15 3.23 2j4bD1 PHE 100 HB3 0.03 -0.01 0.08 -0.04 3.06 3.12 2j4bD1 PHE 100 HD2 -0.18 0.00 -0.19 -0.04 7.28 6.86 2j4bD1 PHE 100 HE2 -0.35 0.03 -0.13 -0.04 7.38 6.90 2j4bD1 PHE 100 HZ -0.12 0.17 -0.13 -0.04 7.32 7.19 2j4bD1 ALA 101 H -0.92 0.13 -0.32 -0.55 8.40 6.74 2j4bD1 ALA 101 HA 0.61 0.07 0.55 -0.75 4.34 4.81 2j4bD1 ALA 101 HB3 -0.17 0.05 0.09 -0.04 1.41 1.35 2j4bD1 TYR 102 H 0.04 0.61 0.09 -0.55 8.29 8.49 2j4bD1 TYR 102 HA -0.07 -0.01 0.37 -0.75 4.56 4.09 2j4bD1 TYR 102 HB2 -0.11 0.25 0.10 -0.04 3.06 3.26 2j4bD1 TYR 102 HB3 -0.03 -0.03 0.11 -0.04 2.98 2.99 2j4bD1 TYR 102 HD2 -0.18 -0.02 -0.12 -0.04 7.15 6.80 2j4bD1 TYR 102 HE2 -0.17 -0.03 -0.05 -0.04 6.85 6.56 2j4bD1 THR 103 H 0.18 0.69 -0.13 -0.55 8.28 8.47 2j4bD1 THR 103 HA -0.02 0.03 0.28 -0.75 4.39 3.93 2j4bD1 THR 103 HB 0.09 -0.03 0.03 -0.04 4.32 4.38 2j4bD1 THR 103 HG23 0.15 0.02 0.00 -0.04 1.22 1.35 2j4bD1 PHE 104 H 0.37 0.31 -0.35 -0.55 8.34 8.12 2j4bD1 PHE 104 HA 0.15 0.05 0.44 -0.75 4.62 4.51 2j4bD1 PHE 104 HB2 0.36 0.14 0.20 -0.04 3.15 3.81 2j4bD1 PHE 104 HB3 0.23 0.06 0.08 -0.04 3.06 3.39 2j4bD1 PHE 104 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.11 2j4bD1 PHE 104 HE2 -0.20 -0.02 0.01 -0.04 7.38 7.13 2j4bD1 PHE 104 HZ -0.57 -0.09 0.03 -0.04 7.32 6.65 2j4bD1 LYS 105 H 0.24 0.43 -0.26 -0.55 8.42 8.28 2j4bD1 LYS 105 HA 0.17 0.04 0.51 -0.75 4.32 4.29 2j4bD1 LYS 105 HB2 0.31 -0.08 0.04 -0.04 1.87 2.10 2j4bD1 LYS 105 HB3 -0.02 0.11 0.10 -0.04 1.79 1.93 2j4bD1 LYS 105 HG2 -0.02 0.03 -0.19 -0.04 1.46 1.23 2j4bD1 LYS 105 HG3 0.09 -0.04 0.04 -0.04 1.46 1.52 2j4bD1 LYS 105 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.51 2j4bD1 LYS 105 HD3 -0.13 -0.01 -0.07 -0.04 1.68 1.44 2j4bD1 LYS 105 HE2 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2j4bD1 LYS 105 HE3 -0.06 0.03 -0.07 -0.04 2.99 2.84 2j4bD1 ASN 106 H -0.06 0.23 -0.24 -0.55 8.53 7.91 2j4bD1 ASN 106 HA 0.01 0.17 0.89 -0.75 4.76 5.07 2j4bD1 ASN 106 HB2 -0.34 0.01 -0.01 -0.04 2.88 2.49 2j4bD1 ASN 106 HB3 -0.16 -0.08 0.10 -0.04 2.79 2.60 2j4bD1 ASN 106 HD21 -1.67 -0.10 -0.06 -0.04 7.03 5.16 2j4bD1 ASN 106 HD22 -2.16 -0.00 -0.11 -0.04 7.74 5.43 2j4bD1 SER 107 H 0.03 0.46 0.00 -0.55 8.46 8.41 2j4bD1 SER 107 HA 0.03 0.09 0.95 -0.75 4.49 4.81 2j4bD1 SER 107 HB2 0.04 -0.12 0.12 -0.04 3.95 3.96 2j4bD1 SER 107 HB3 0.03 -0.12 0.00 -0.04 3.93 3.80 2j4bD1 LYS 108 H 0.02 0.01 0.11 -0.55 8.42 8.01 2j4bD1 LYS 108 HA 0.03 0.23 0.42 -0.75 4.32 4.25 2j4bD1 LYS 108 HB2 -0.13 -0.10 -0.02 -0.04 1.87 1.58 2j4bD1 LYS 108 HB3 -0.20 -0.01 -0.22 -0.04 1.79 1.32 2j4bD1 LYS 108 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 2j4bD1 LYS 108 HG3 -0.07 -0.04 -0.10 -0.04 1.46 1.20 2j4bD1 LYS 108 HD2 -0.03 -0.03 -0.36 -0.04 1.69 1.23 2j4bD1 LYS 108 HD3 0.01 0.05 -0.17 -0.04 1.68 1.54 2j4bD1 LYS 108 HE2 -0.07 0.27 -0.10 -0.04 2.99 3.06 2j4bD1 LYS 108 HE3 -0.03 -0.11 -0.06 -0.04 2.99 2.74 2j4bD1 TYR 109 H 0.08 0.63 0.30 -0.55 8.29 8.75 2j4bD1 TYR 109 HA -0.03 0.07 0.87 -0.75 4.56 4.71 2j4bD1 TYR 109 HB2 -0.29 0.11 0.12 -0.04 3.06 2.95 2j4bD1 TYR 109 HB3 -0.02 0.00 0.20 -0.04 2.98 3.13 2j4bD1 TYR 109 HD2 -0.22 -0.00 -0.17 -0.04 7.15 6.71 2j4bD1 TYR 109 HE2 0.28 -0.02 -0.00 -0.04 6.85 7.07 2j4bD1 HIS 110 H -0.17 0.13 0.14 -0.55 8.41 7.96 2j4bD1 HIS 110 HA 0.01 0.31 0.71 -0.75 4.63 4.91 2j4bD1 HIS 110 HB2 -0.15 -0.05 0.13 -0.04 3.26 3.15 2j4bD1 HIS 110 HB3 -0.05 0.00 0.02 -0.04 3.20 3.13 2j4bD1 HIS 110 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.85 2j4bD1 HIS 110 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.65 2j4bD1 LEU 111 H 0.09 0.65 0.45 -0.55 8.37 9.01 2j4bD1 LEU 111 HA 0.14 0.14 0.72 -0.75 4.35 4.60 2j4bD1 LEU 111 HB2 0.14 -0.08 -0.04 -0.04 1.64 1.61 2j4bD1 LEU 111 HB3 0.15 0.04 0.01 -0.04 1.64 1.80 2j4bD1 LEU 111 HG 0.34 0.04 -0.54 -0.04 1.64 1.44 2j4bD1 LEU 111 HD13 0.17 -0.01 -0.13 -0.04 0.93 0.92 2j4bD1 LEU 111 HD23 0.28 0.04 -0.11 -0.04 0.89 1.06 2j4bD1 SER 112 H 0.09 0.25 0.19 -0.55 8.46 8.45 2j4bD1 SER 112 HA 0.06 0.21 0.94 -0.75 4.49 4.95 2j4bD1 SER 112 HB2 0.05 -0.01 0.05 -0.04 3.95 4.01 2j4bD1 SER 112 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 2j4bD1 MET 113 H 0.05 0.74 0.29 -0.55 8.47 9.01 2j4bD1 MET 113 HA 0.11 0.15 0.87 -0.75 4.52 4.90 2j4bD1 MET 113 HB2 0.12 -0.04 -0.12 -0.04 2.15 2.07 2j4bD1 MET 113 HB3 0.18 -0.04 -0.00 -0.04 2.03 2.13 2j4bD1 MET 113 HG2 0.15 0.26 -0.13 -0.04 2.63 2.86 2j4bD1 MET 113 HG3 0.14 -0.08 -0.45 -0.04 2.56 2.12 2j4bD1 MET 113 HE3 0.19 0.02 -0.08 -0.04 2.10 2.18 2j4bD1 GLY 114 H 0.14 0.14 0.17 -0.55 8.43 8.33 2j4bD1 GLY 114 HA2 0.19 0.18 0.76 -0.51 4.01 4.63 2j4bD1 GLY 114 HA3 0.17 0.01 0.41 -0.51 4.01 4.09 2j4bD1 ARG 115 H 0.18 0.59 0.31 -0.55 8.46 8.98 2j4bD1 ARG 115 HA 0.15 0.08 0.41 -0.75 4.34 4.22 2j4bD1 ARG 115 HB2 0.07 0.07 0.03 -0.04 1.90 2.04 2j4bD1 ARG 115 HB3 0.13 0.01 0.25 -0.04 1.80 2.15 2j4bD1 ARG 115 HG2 0.11 0.01 -0.03 -0.04 1.67 1.72 2j4bD1 ARG 115 HG3 0.12 -0.03 -0.42 -0.04 1.67 1.30 2j4bD1 ARG 115 HD2 0.11 -0.01 0.00 -0.04 3.22 3.29 2j4bD1 ARG 115 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 2j4bD1 TYR 116 H 0.25 0.09 -0.20 -0.55 8.29 7.89 2j4bD1 TYR 116 HA 0.01 0.13 0.38 -0.75 4.56 4.33 2j4bD1 TYR 116 HB2 0.06 0.05 0.08 -0.04 3.06 3.20 2j4bD1 TYR 116 HB3 0.02 -0.03 0.04 -0.04 2.98 2.96 2j4bD1 TYR 116 HD2 -0.48 -0.00 -0.13 -0.04 7.15 6.50 2j4bD1 TYR 116 HE2 -0.21 0.02 -0.02 -0.04 6.85 6.60 2j4bD1 ALA 117 H 0.18 0.06 -0.15 -0.55 8.40 7.94 2j4bD1 ALA 117 HA -0.13 0.07 0.51 -0.75 4.34 4.03 2j4bD1 ALA 117 HB3 0.18 0.05 0.09 -0.04 1.41 1.69 2j4bD1 PHE 118 H 0.24 0.41 -0.34 -0.55 8.34 8.08 2j4bD1 PHE 118 HA 0.05 0.04 0.24 -0.75 4.62 4.20 2j4bD1 PHE 118 HB2 0.05 0.04 -0.05 -0.04 3.15 3.15 2j4bD1 PHE 118 HB3 0.02 0.10 0.11 -0.04 3.06 3.25 2j4bD1 PHE 118 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 2j4bD1 PHE 118 HE2 0.00 0.02 -0.07 -0.04 7.38 7.29 2j4bD1 PHE 118 HZ -0.01 0.04 -0.05 -0.04 7.32 7.26 2j4bD1 ASP 119 H 0.05 0.51 -0.09 -0.55 8.40 8.32 2j4bD1 ASP 119 HA -0.20 0.01 0.44 -0.75 4.63 4.13 2j4bD1 ASP 119 HB2 -0.19 0.06 0.13 -0.04 2.71 2.66 2j4bD1 ASP 119 HB3 -0.13 -0.02 -0.01 -0.04 2.70 2.50 2j4bD1 LEU 120 H -0.20 0.46 -0.17 -0.55 8.37 7.92 2j4bD1 LEU 120 HA -0.01 0.00 0.50 -0.75 4.35 4.08 2j4bD1 LEU 120 HB2 -0.01 0.16 0.22 -0.04 1.64 1.96 2j4bD1 LEU 120 HB3 0.41 -0.01 -0.02 -0.04 1.64 1.97 2j4bD1 LEU 120 HG -0.49 0.10 0.07 -0.04 1.64 1.29 2j4bD1 LEU 120 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.73 2j4bD1 LEU 120 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.80 2j4bD1 LEU 121 H 0.05 0.59 -0.18 -0.55 8.37 8.28 2j4bD1 LEU 121 HA -0.16 -0.00 0.24 -0.75 4.35 3.68 2j4bD1 LEU 121 HB2 0.16 0.03 0.07 -0.04 1.64 1.86 2j4bD1 LEU 121 HB3 -0.11 0.13 0.17 -0.04 1.64 1.79 2j4bD1 LEU 121 HG -0.07 -0.03 -0.25 -0.04 1.64 1.25 2j4bD1 LEU 121 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 2j4bD1 LEU 121 HD23 0.10 0.00 -0.06 -0.04 0.89 0.89 2j4bD1 ILE 122 H -0.33 0.61 0.01 -0.55 8.25 8.00 2j4bD1 ILE 122 HA -0.23 -0.00 0.33 -0.75 4.18 3.53 2j4bD1 ILE 122 HB -0.33 0.03 0.09 -0.04 1.89 1.63 2j4bD1 ILE 122 HG12 -1.04 0.31 0.08 -0.04 1.49 0.80 2j4bD1 ILE 122 HG13 -0.85 -0.03 -0.03 -0.04 1.21 0.27 2j4bD1 ILE 122 HG23 -0.19 -0.01 -0.07 -0.04 0.93 0.62 2j4bD1 ILE 122 HD13 -0.32 -0.02 -0.06 -0.04 0.88 0.43 2j4bD1 ASN 123 H -0.17 0.64 -0.15 -0.55 8.53 8.31 2j4bD1 ASN 123 HA -0.12 -0.03 0.36 -0.75 4.76 4.20 2j4bD1 ASN 123 HB2 -0.06 0.15 0.22 -0.04 2.88 3.14 2j4bD1 ASN 123 HB3 -0.06 -0.07 0.02 -0.04 2.79 2.63 2j4bD1 ASN 123 HD21 -0.09 -0.10 -0.08 -0.04 7.03 6.72 2j4bD1 ASN 123 HD22 -0.09 -0.05 -0.13 -0.04 7.74 7.44 2j4bD1 PHE 124 H -0.15 0.72 -0.12 -0.55 8.34 8.24 2j4bD1 PHE 124 HA -0.33 -0.03 0.37 -0.75 4.62 3.88 2j4bD1 PHE 124 HB2 -0.92 -0.04 0.09 -0.04 3.15 2.24 2j4bD1 PHE 124 HB3 -1.25 0.17 0.15 -0.04 3.06 2.08 2j4bD1 PHE 124 HD2 -0.72 0.02 -0.06 -0.04 7.28 6.47 2j4bD1 PHE 124 HE2 -0.19 -0.03 -0.07 -0.04 7.38 7.05 2j4bD1 PHE 124 HZ -0.08 0.06 -0.18 -0.04 7.32 7.09 2j4bD1 LEU 125 H -0.27 0.65 -0.07 -0.55 8.37 8.13 2j4bD1 LEU 125 HA -0.50 -0.02 0.44 -0.75 4.35 3.51 2j4bD1 LEU 125 HB2 -0.19 0.09 0.12 -0.04 1.64 1.62 2j4bD1 LEU 125 HB3 -0.17 -0.07 -0.02 -0.04 1.64 1.34 2j4bD1 LEU 125 HG -0.12 0.22 0.02 -0.04 1.64 1.71 2j4bD1 LEU 125 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.62 2j4bD1 LEU 125 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.73 2j4bD1 GLU 126 H -0.22 0.76 -0.10 -0.55 8.60 8.49 2j4bD1 GLU 126 HA -0.15 -0.00 0.54 -0.75 4.29 3.92 2j4bD1 GLU 126 HB2 -0.14 0.15 0.12 -0.04 2.09 2.17 2j4bD1 GLU 126 HB3 -0.11 -0.04 -0.03 -0.04 1.99 1.77 2j4bD1 GLU 126 HG2 -0.10 -0.04 -0.01 -0.04 2.34 2.15 2j4bD1 GLU 126 HG3 -0.13 -0.02 -0.03 -0.04 2.34 2.12 2j4bD1 GLU 127 H -0.24 0.62 -0.02 -0.55 8.60 8.41 2j4bD1 GLU 127 HA -0.12 0.03 0.52 -0.75 4.29 3.96 2j4bD1 GLU 127 HB2 -0.25 0.07 0.16 -0.04 2.09 2.03 2j4bD1 GLU 127 HB3 -0.12 -0.05 -0.01 -0.04 1.99 1.77 2j4bD1 GLU 127 HG2 -0.08 -0.06 0.04 -0.04 2.34 2.19 2j4bD1 GLU 127 HG3 -0.11 0.33 -0.00 -0.04 2.34 2.51 2j4bD1 ARG 128 H -0.46 0.51 -0.15 -0.55 8.46 7.81 2j4bD1 ARG 128 HA -0.20 0.12 0.57 -0.75 4.34 4.07 2j4bD1 ARG 128 HB2 -0.76 0.09 0.09 -0.04 1.90 1.28 2j4bD1 ARG 128 HB3 -0.32 -0.06 0.14 -0.04 1.80 1.51 2j4bD1 ARG 128 HG2 -0.55 0.00 0.00 -0.04 1.67 1.09 2j4bD1 ARG 128 HG3 -0.74 -0.03 0.00 -0.04 1.67 0.87 2j4bD1 ARG 128 HD2 -0.14 0.05 -0.02 -0.04 3.22 3.07 2j4bD1 ARG 128 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2j4bD1 ASN 129 H -0.18 0.28 -0.84 -0.55 8.53 7.24 2j4bD1 ASN 129 HA -0.11 0.05 0.25 -0.75 4.76 4.20 2j4bD1 ASN 129 HB2 -0.08 0.07 -0.17 -0.04 2.88 2.66 2j4bD1 ASN 129 HB3 -0.06 -0.11 0.18 -0.04 2.79 2.76 2j4bD1 ASN 129 HD21 -0.06 -0.00 0.00 -0.04 7.03 6.93 2j4bD1 ASN 129 HD22 -0.06 -0.04 -0.06 -0.04 7.74 7.54 2j4bD1 LEU 130 H -0.19 0.55 -0.26 -0.55 8.37 7.92 2j4bD1 LEU 130 HA -0.05 0.09 0.66 -0.75 4.35 4.29 2j4bD1 LEU 130 HB2 -0.15 0.00 0.19 -0.04 1.64 1.65 2j4bD1 LEU 130 HB3 -0.03 -0.15 0.12 -0.04 1.64 1.54 2j4bD1 LEU 130 HG -0.29 0.08 -0.15 -0.04 1.64 1.24 2j4bD1 LEU 130 HD13 -0.24 -0.00 -0.03 -0.04 0.93 0.61 2j4bD1 LEU 130 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.76 2j4bD1 THR 131 H -0.02 0.52 0.03 -0.55 8.28 8.25 2j4bD1 THR 131 HA -0.05 0.08 0.17 -0.75 4.39 3.84 2j4bD1 THR 131 HB -0.02 0.01 0.00 -0.04 4.32 4.28 2j4bD1 THR 131 HG23 -0.04 0.08 -0.01 -0.04 1.22 1.21 2j4bD1 TYR 132 H 0.12 0.12 -0.15 -0.55 8.29 7.83 2j4bD1 TYR 132 HA -0.02 0.14 0.44 -0.75 4.56 4.36 2j4bD1 TYR 132 HB2 -0.02 0.04 0.04 -0.04 3.06 3.09 2j4bD1 TYR 132 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.96 2j4bD1 TYR 132 HD2 -0.00 0.00 -0.10 -0.04 7.15 7.00 2j4bD1 TYR 132 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 2j4bD1 ILE 133 H 0.08 0.13 -0.21 -0.55 8.25 7.71 2j4bD1 ILE 133 HA -0.15 0.07 0.43 -0.75 4.18 3.77 2j4bD1 ILE 133 HB -0.01 0.13 0.05 -0.04 1.89 2.02 2j4bD1 ILE 133 HG12 0.18 0.01 -0.05 -0.04 1.49 1.60 2j4bD1 ILE 133 HG13 0.19 -0.11 -0.01 -0.04 1.21 1.24 2j4bD1 ILE 133 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 2j4bD1 ILE 133 HD13 0.10 0.01 -0.14 -0.04 0.88 0.81 2j4bD1 LEU 134 H -0.08 0.42 -0.23 -0.55 8.37 7.94 2j4bD1 LEU 134 HA -0.08 0.01 0.46 -0.75 4.35 3.99 2j4bD1 LEU 134 HB2 -0.08 0.08 0.04 -0.04 1.64 1.64 2j4bD1 LEU 134 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 2j4bD1 LEU 134 HG -0.10 0.06 -0.08 -0.04 1.64 1.47 2j4bD1 LEU 134 HD13 -0.10 -0.02 -0.27 -0.04 0.93 0.51 2j4bD1 LEU 134 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 2j4bD1 LYS 135 H -0.16 0.35 -0.42 -0.55 8.42 7.64 2j4bD1 LYS 135 HA -0.12 0.04 0.50 -0.75 4.32 3.99 2j4bD1 LYS 135 HB2 -0.11 0.06 0.15 -0.04 1.87 1.93 2j4bD1 LYS 135 HB3 -0.28 0.12 0.15 -0.04 1.79 1.75 2j4bD1 LYS 135 HG2 -0.13 -0.03 -0.00 -0.04 1.46 1.26 2j4bD1 LYS 135 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.33 2j4bD1 LYS 135 HD2 -0.12 0.03 -0.10 -0.04 1.69 1.45 2j4bD1 LYS 135 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.55 2j4bD1 LYS 135 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2j4bD1 LYS 135 HE3 0.04 -0.03 0.00 -0.04 2.99 2.97 2j4bD1 ILE 136 H -0.31 0.38 -0.11 -0.55 8.25 7.66 2j4bD1 ILE 136 HA -0.14 0.06 0.31 -0.75 4.18 3.66 2j4bD1 ILE 136 HB -0.20 0.08 0.14 -0.04 1.89 1.86 2j4bD1 ILE 136 HG12 -0.83 0.18 0.07 -0.04 1.49 0.87 2j4bD1 ILE 136 HG13 -0.51 -0.08 -0.04 -0.04 1.21 0.54 2j4bD1 ILE 136 HG23 -0.18 -0.00 -0.16 -0.04 0.93 0.55 2j4bD1 ILE 136 HD13 -0.19 0.00 -0.07 -0.04 0.88 0.58 2j4bD1 LEU 137 H -0.09 0.47 -0.14 -0.55 8.37 8.07 2j4bD1 LEU 137 HA -0.01 0.01 0.43 -0.75 4.35 4.03 2j4bD1 LEU 137 HB2 -0.04 0.05 0.13 -0.04 1.64 1.74 2j4bD1 LEU 137 HB3 0.02 0.00 -0.03 -0.04 1.64 1.60 2j4bD1 LEU 137 HG 0.05 -0.02 -0.02 -0.04 1.64 1.61 2j4bD1 LEU 137 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2j4bD1 LEU 137 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2j4bD1 ASN 138 H -0.08 0.38 -0.19 -0.55 8.53 8.10 2j4bD1 ASN 138 HA -0.05 0.02 0.27 -0.75 4.76 4.25 2j4bD1 ASN 138 HB2 -0.09 0.11 0.18 -0.04 2.88 3.05 2j4bD1 ASN 138 HB3 -0.07 -0.04 -0.00 -0.04 2.79 2.64 2j4bD1 ASN 138 HD21 -0.04 -0.10 0.01 -0.04 7.03 6.86 2j4bD1 ASN 138 HD22 -0.06 0.06 0.02 -0.04 7.74 7.72 2j4bD1 GLN 139 H -0.20 0.66 -0.06 -0.55 8.47 8.32 2j4bD1 GLN 139 HA -0.22 0.07 0.73 -0.75 4.36 4.18 2j4bD1 GLN 139 HB2 -0.46 0.10 0.05 -0.04 2.15 1.80 2j4bD1 GLN 139 HB3 -0.79 -0.02 -0.03 -0.04 2.02 1.14 2j4bD1 GLN 139 HG2 -0.19 -0.02 0.02 -0.04 2.40 2.16 2j4bD1 GLN 139 HG3 -0.17 -0.04 -0.02 -0.04 2.39 2.11 2j4bD1 GLN 139 HE21 -0.06 -0.05 -0.02 -0.04 6.97 6.80 2j4bD1 GLN 139 HE22 -0.09 -0.02 -0.02 -0.04 7.69 7.53 2j4bD1 HIS 140 H -0.17 0.56 -0.06 -0.55 8.41 8.20 2j4bD1 HIS 140 HA -0.06 0.22 0.99 -0.75 4.63 5.03 2j4bD1 HIS 140 HB2 -0.37 -0.01 -0.01 -0.04 3.26 2.84 2j4bD1 HIS 140 HB3 -0.09 0.02 0.13 -0.04 3.20 3.22 2j4bD1 HIS 140 HD2 -0.42 -0.12 -0.06 -0.04 6.97 6.33 2j4bD1 HIS 140 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 2j4bD1 LEU 141 H -0.03 0.64 0.19 -0.55 8.37 8.63 2j4bD1 LEU 141 HA 0.05 0.23 1.15 -0.75 4.35 5.03 2j4bD1 LEU 141 HB2 0.03 -0.04 0.16 -0.04 1.64 1.75 2j4bD1 LEU 141 HB3 0.08 -0.06 0.02 -0.04 1.64 1.63 2j4bD1 LEU 141 HG 0.01 0.06 -0.33 -0.04 1.64 1.34 2j4bD1 LEU 141 HD13 0.08 -0.04 -0.09 -0.04 0.93 0.84 2j4bD1 LEU 141 HD23 0.10 0.06 -0.32 -0.04 0.89 0.69 2j4bD1 ASP 142 H -0.06 0.68 0.14 -0.55 8.40 8.61 2j4bD1 ASP 142 HA -0.08 0.16 0.80 -0.75 4.63 4.75 2j4bD1 ASP 142 HB2 -0.34 0.03 -0.18 -0.04 2.71 2.18 2j4bD1 ASP 142 HB3 -0.70 -0.07 0.02 -0.04 2.70 1.91 2j4bD1 ILE 143 H -0.02 0.25 -0.00 -0.55 8.25 7.93 2j4bD1 ILE 143 HA 0.04 0.19 0.81 -0.75 4.18 4.46 2j4bD1 ILE 143 HB -0.02 -0.00 0.04 -0.04 1.89 1.86 2j4bD1 ILE 143 HG12 0.11 0.03 -0.19 -0.04 1.49 1.40 2j4bD1 ILE 143 HG13 0.08 0.02 -0.25 -0.04 1.21 1.01 2j4bD1 ILE 143 HG23 -0.01 -0.03 -0.40 -0.04 0.93 0.46 2j4bD1 ILE 143 HD13 0.25 -0.00 -0.11 -0.04 0.88 0.98 2j4bD1 LYS 144 H 0.03 0.85 0.39 -0.55 8.42 9.14 2j4bD1 LYS 144 HA -0.03 0.10 0.74 -0.75 4.32 4.38 2j4bD1 LYS 144 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 2j4bD1 LYS 144 HB3 0.04 -0.06 0.29 -0.04 1.79 2.03 2j4bD1 LYS 144 HG2 0.05 -0.05 -0.29 -0.04 1.46 1.13 2j4bD1 LYS 144 HG3 0.02 0.04 -0.02 -0.04 1.46 1.45 2j4bD1 LYS 144 HD2 0.04 0.02 -0.03 -0.04 1.69 1.69 2j4bD1 LYS 144 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2j4bD1 LYS 144 HE2 0.08 0.00 -0.04 -0.04 2.99 2.99 2j4bD1 LYS 144 HE3 0.14 -0.06 -0.09 -0.04 2.99 2.94 2j4bD1 VAL 145 H -0.14 0.25 0.13 -0.55 8.24 7.94 2j4bD1 VAL 145 HA -0.10 0.23 0.83 -0.75 4.13 4.34 2j4bD1 VAL 145 HB -0.29 0.01 0.12 -0.04 2.12 1.91 2j4bD1 VAL 145 HG13 -0.16 -0.02 -0.21 -0.04 0.97 0.54 2j4bD1 VAL 145 HG23 -1.09 0.04 -0.14 -0.04 0.95 -0.29 2j4bD1 TYR 146 H 0.13 0.68 0.31 -0.55 8.29 8.87 2j4bD1 TYR 146 HA -0.01 0.13 0.69 -0.75 4.56 4.61 2j4bD1 TYR 146 HB2 0.01 0.06 -0.01 -0.04 3.06 3.08 2j4bD1 TYR 146 HB3 0.03 -0.12 0.10 -0.04 2.98 2.95 2j4bD1 TYR 146 HD2 0.02 -0.07 -0.23 -0.04 7.15 6.83 2j4bD1 TYR 146 HE2 0.01 -0.07 -0.12 -0.04 6.85 6.64 2j4bD1 VAL 147 H -0.55 0.24 0.20 -0.55 8.24 7.58 2j4bD1 VAL 147 HA -0.03 0.06 0.85 -0.75 4.13 4.26 2j4bD1 VAL 147 HB -0.07 0.01 0.02 -0.04 2.12 2.04 2j4bD1 VAL 147 HG13 -0.06 0.03 -0.10 -0.04 0.97 0.80 2j4bD1 VAL 147 HG23 -0.20 0.02 0.11 -0.04 0.95 0.84 2j4bD1 GLY 148 H 0.05 0.23 0.10 -0.55 8.43 8.27 2j4bD1 GLY 148 HA2 0.04 0.07 0.17 -0.51 4.01 3.78 2j4bD1 GLY 148 HA3 0.06 0.26 0.67 -0.51 4.01 4.49