============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 11 1.000 73.742 75.909 40.162 -99.200 -91.000 PHE 12 1.000 70.757 74.288 43.552 -99.200 -91.000 PHE 35 1.000 91.428 77.462 47.230 -99.200 -91.000 TYR 50 0.840 56.744 72.254 48.759 -99.200 -91.000 TYR 63 0.840 56.032 74.578 63.232 -99.200 -91.000 TRP 70 1.040 62.805 69.698 56.320 -99.200 -91.000 TRP6 70 1.020 64.431 67.990 56.400 -99.200 -91.000 TYR 77 0.840 70.091 64.889 51.281 -99.200 -91.000 PHE 81 1.000 71.939 61.995 46.646 -99.200 -91.000 TYR 88 0.840 80.398 62.149 55.976 -99.200 -91.000 HIS 90 0.900 74.877 63.839 57.895 -99.200 -91.000 PHE 98 1.000 80.680 72.668 57.779 -99.200 -91.000 TRP 102 1.040 85.757 71.211 57.371 -99.200 -91.000 TRP6 102 1.020 85.285 71.725 55.129 -99.200 -91.000 HIS 104 0.900 83.163 62.216 58.461 -99.200 -91.000 PHE 113 1.000 73.793 74.774 59.427 -99.200 -91.000 TYR 145 0.840 75.123 94.802 39.303 -99.200 -91.000 TYR 152 0.840 65.618 100.284 41.503 -99.200 -91.000 HIS 160 0.900 88.263 96.216 47.629 -99.200 -91.000 TYR 194 0.840 73.362 81.204 39.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4jE1 MET 1 HA 0.06 -0.05 0.25 -0.75 4.52 4.03 2j4jE1 MET 1 HB2 0.07 -0.06 0.11 -0.04 2.15 2.23 2j4jE1 MET 1 HB3 -0.03 -0.04 0.11 -0.04 2.03 2.03 2j4jE1 MET 1 HG2 -0.50 0.10 -0.00 -0.04 2.63 2.19 2j4jE1 MET 1 HG3 -0.10 -0.05 -0.12 -0.04 2.56 2.25 2j4jE1 MET 1 HE3 -0.18 0.01 0.05 -0.04 2.10 1.94 2j4jE1 ASN 2 H 0.17 0.14 0.20 -0.55 8.53 8.49 2j4jE1 ASN 2 HA 0.36 0.30 0.80 -0.75 4.76 5.46 2j4jE1 ASN 2 HB2 0.19 0.05 -0.05 -0.04 2.88 3.04 2j4jE1 ASN 2 HB3 0.33 -0.06 -0.07 -0.04 2.79 2.95 2j4jE1 ASN 2 HD21 0.42 -0.11 -0.00 -0.04 7.03 7.29 2j4jE1 ASN 2 HD22 0.30 0.83 0.12 -0.04 7.74 8.95 2j4jE1 ILE 3 H 0.28 0.79 0.45 -0.55 8.25 9.21 2j4jE1 ILE 3 HA 0.05 0.14 0.92 -0.75 4.18 4.54 2j4jE1 ILE 3 HB 0.00 0.05 -0.13 -0.04 1.89 1.77 2j4jE1 ILE 3 HG12 -0.10 -0.06 -0.19 -0.04 1.49 1.11 2j4jE1 ILE 3 HG13 -0.06 0.12 0.09 -0.04 1.21 1.32 2j4jE1 ILE 3 HG23 -0.09 0.02 -0.09 -0.04 0.93 0.73 2j4jE1 ILE 3 HD13 -0.30 -0.02 -0.10 -0.04 0.88 0.42 2j4jE1 ILE 4 H -0.03 0.45 0.34 -0.55 8.25 8.47 2j4jE1 ILE 4 HA -0.02 0.28 1.13 -0.75 4.18 4.82 2j4jE1 ILE 4 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 2j4jE1 ILE 4 HG12 -0.13 0.04 -0.18 -0.04 1.49 1.17 2j4jE1 ILE 4 HG13 -0.23 -0.05 -0.25 -0.04 1.21 0.65 2j4jE1 ILE 4 HG23 -0.13 -0.03 -0.25 -0.04 0.93 0.48 2j4jE1 ILE 4 HD13 -0.22 0.04 -0.13 -0.04 0.88 0.53 2j4jE1 LEU 5 H -0.03 0.79 0.39 -0.55 8.37 8.97 2j4jE1 LEU 5 HA -0.06 0.21 1.05 -0.75 4.35 4.79 2j4jE1 LEU 5 HB2 -0.05 0.05 -0.07 -0.04 1.64 1.53 2j4jE1 LEU 5 HB3 -0.03 0.03 0.19 -0.04 1.64 1.79 2j4jE1 LEU 5 HG -0.08 -0.10 -0.22 -0.04 1.64 1.20 2j4jE1 LEU 5 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.82 2j4jE1 LEU 5 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 2j4jE1 LYS 6 H -0.06 0.80 0.34 -0.55 8.42 8.95 2j4jE1 LYS 6 HA -0.07 0.22 0.98 -0.75 4.32 4.70 2j4jE1 LYS 6 HB2 -0.08 -0.02 0.04 -0.04 1.87 1.76 2j4jE1 LYS 6 HB3 -0.05 0.09 0.16 -0.04 1.79 1.95 2j4jE1 LYS 6 HG2 -0.04 -0.05 -0.12 -0.04 1.46 1.21 2j4jE1 LYS 6 HG3 -0.02 -0.09 -0.36 -0.04 1.46 0.95 2j4jE1 LYS 6 HD2 -0.06 0.31 -0.17 -0.04 1.69 1.73 2j4jE1 LYS 6 HD3 -0.08 -0.04 -0.41 -0.04 1.68 1.11 2j4jE1 LYS 6 HE2 0.01 -0.04 -0.60 -0.04 2.99 2.32 2j4jE1 LYS 6 HE3 -0.02 -0.03 -0.28 -0.04 2.99 2.61 2j4jE1 ILE 7 H -0.06 0.83 0.37 -0.55 8.25 8.85 2j4jE1 ILE 7 HA -0.11 0.21 1.02 -0.75 4.18 4.55 2j4jE1 ILE 7 HB -0.07 -0.06 0.20 -0.04 1.89 1.92 2j4jE1 ILE 7 HG12 -0.13 0.09 -0.13 -0.04 1.49 1.29 2j4jE1 ILE 7 HG13 -0.28 0.02 -0.06 -0.04 1.21 0.85 2j4jE1 ILE 7 HG23 -0.99 0.02 -0.04 -0.04 0.93 -0.12 2j4jE1 ILE 7 HD13 -0.23 0.03 -0.17 -0.04 0.88 0.47 2j4jE1 SER 8 H 0.07 0.72 0.30 -0.55 8.46 9.00 2j4jE1 SER 8 HA 0.08 -0.03 0.44 -0.75 4.49 4.23 2j4jE1 SER 8 HB2 0.15 0.13 0.21 -0.04 3.95 4.39 2j4jE1 SER 8 HB3 0.31 0.07 0.24 -0.04 3.93 4.50 2j4jE1 GLY 9 H 0.11 0.10 0.25 -0.55 8.43 8.35 2j4jE1 GLY 9 HA2 0.37 0.34 0.35 -0.51 4.01 4.56 2j4jE1 GLY 9 HA3 0.14 -0.17 0.26 -0.51 4.01 3.73 2j4jE1 LYS 10 H 0.16 0.06 -0.18 -0.55 8.42 7.90 2j4jE1 LYS 10 HA 0.11 0.05 0.46 -0.75 4.32 4.19 2j4jE1 LYS 10 HB2 0.25 -0.06 0.06 -0.04 1.87 2.09 2j4jE1 LYS 10 HB3 0.19 0.13 0.03 -0.04 1.79 2.10 2j4jE1 LYS 10 HG2 0.09 0.10 0.04 -0.04 1.46 1.65 2j4jE1 LYS 10 HG3 0.10 -0.15 0.05 -0.04 1.46 1.42 2j4jE1 LYS 10 HD2 0.10 -0.09 0.07 -0.04 1.69 1.72 2j4jE1 LYS 10 HD3 0.08 0.10 0.04 -0.04 1.68 1.86 2j4jE1 LYS 10 HE2 0.04 0.07 0.02 -0.04 2.99 3.08 2j4jE1 LYS 10 HE3 0.05 0.06 0.01 -0.04 2.99 3.07 2j4jE1 PHE 11 H 0.03 0.22 -0.39 -0.55 8.34 7.65 2j4jE1 PHE 11 HA -0.86 0.05 0.43 -0.75 4.62 3.49 2j4jE1 PHE 11 HB2 -1.18 -0.07 0.04 -0.04 3.15 1.90 2j4jE1 PHE 11 HB3 -0.67 0.31 0.03 -0.04 3.06 2.69 2j4jE1 PHE 11 HD2 -1.68 -0.03 -0.21 -0.04 7.28 5.32 2j4jE1 PHE 11 HE2 -0.39 0.06 -0.11 -0.04 7.38 6.90 2j4jE1 PHE 11 HZ -0.20 0.08 -0.36 -0.04 7.32 6.80 2j4jE1 PHE 12 H 0.18 0.33 -0.33 -0.55 8.34 7.97 2j4jE1 PHE 12 HA -0.04 0.13 0.57 -0.75 4.62 4.53 2j4jE1 PHE 12 HB2 0.05 0.04 0.09 -0.04 3.15 3.28 2j4jE1 PHE 12 HB3 0.05 0.01 0.06 -0.04 3.06 3.14 2j4jE1 PHE 12 HD2 0.09 -0.05 0.03 -0.04 7.28 7.32 2j4jE1 PHE 12 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 2j4jE1 PHE 12 HZ -0.13 0.05 -0.07 -0.04 7.32 7.12 2j4jE1 ASP 13 H 0.11 0.20 -0.06 -0.55 8.40 8.10 2j4jE1 ASP 13 HA 0.07 0.04 0.48 -0.75 4.63 4.47 2j4jE1 ASP 13 HB2 0.06 0.16 0.13 -0.04 2.71 3.02 2j4jE1 ASP 13 HB3 0.05 0.06 0.06 -0.04 2.70 2.83 2j4jE1 GLU 14 H -0.08 0.24 -0.43 -0.55 8.60 7.78 2j4jE1 GLU 14 HA -0.02 0.08 0.37 -0.75 4.29 3.96 2j4jE1 GLU 14 HB2 -0.22 0.12 0.06 -0.04 2.09 2.01 2j4jE1 GLU 14 HB3 -0.09 -0.03 0.04 -0.04 1.99 1.86 2j4jE1 GLU 14 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2j4jE1 GLU 14 HG3 -0.00 0.12 0.03 -0.04 2.34 2.46 2j4jE1 ASP 15 H -0.05 0.29 -0.48 -0.55 8.40 7.61 2j4jE1 ASP 15 HA -0.02 0.01 0.24 -0.75 4.63 4.12 2j4jE1 ASP 15 HB2 0.01 0.05 -0.06 -0.04 2.71 2.67 2j4jE1 ASP 15 HB3 -0.01 0.10 0.01 -0.04 2.70 2.76 2j4jE1 ASN 16 H -0.15 0.14 -0.24 -0.55 8.53 7.74 2j4jE1 ASN 16 HA -0.06 0.19 0.91 -0.75 4.76 5.04 2j4jE1 ASN 16 HB2 -0.09 0.26 -0.20 -0.04 2.88 2.81 2j4jE1 ASN 16 HB3 -0.18 -0.09 0.06 -0.04 2.79 2.55 2j4jE1 ASN 16 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 2j4jE1 ASN 16 HD22 -0.04 0.11 -0.01 -0.04 7.74 7.75 2j4jE1 VAL 17 H -0.04 0.29 0.13 -0.55 8.24 8.07 2j4jE1 VAL 17 HA -0.03 0.08 0.40 -0.75 4.13 3.82 2j4jE1 VAL 17 HB -0.00 0.07 0.10 -0.04 2.12 2.25 2j4jE1 VAL 17 HG13 -0.01 0.02 0.11 -0.04 0.97 1.05 2j4jE1 VAL 17 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2j4jE1 ASP 18 H -0.05 0.11 -0.25 -0.55 8.40 7.66 2j4jE1 ASP 18 HA -0.01 0.10 0.33 -0.75 4.63 4.29 2j4jE1 ASP 18 HB2 -0.04 -0.00 0.04 -0.04 2.71 2.67 2j4jE1 ASP 18 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 2j4jE1 ASN 19 H -0.16 0.25 -0.28 -0.55 8.53 7.79 2j4jE1 ASN 19 HA -0.09 0.05 0.40 -0.75 4.76 4.36 2j4jE1 ASN 19 HB2 -0.61 0.19 0.12 -0.04 2.88 2.54 2j4jE1 ASN 19 HB3 -1.52 -0.02 -0.09 -0.04 2.79 1.12 2j4jE1 ASN 19 HD21 -0.40 -0.07 0.04 -0.04 7.03 6.56 2j4jE1 ASN 19 HD22 -1.16 0.30 0.12 -0.04 7.74 6.96 2j4jE1 LEU 20 H -0.11 0.26 -0.11 -0.55 8.37 7.87 2j4jE1 LEU 20 HA 0.22 0.03 0.47 -0.75 4.35 4.32 2j4jE1 LEU 20 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 2j4jE1 LEU 20 HB3 0.08 0.07 -0.06 -0.04 1.64 1.68 2j4jE1 LEU 20 HG 0.07 -0.05 -0.02 -0.04 1.64 1.60 2j4jE1 LEU 20 HD13 0.10 0.01 -0.04 -0.04 0.93 0.95 2j4jE1 LEU 20 HD23 0.24 0.00 -0.05 -0.04 0.89 1.05 2j4jE1 ILE 21 H 0.01 0.44 -0.15 -0.55 8.25 8.00 2j4jE1 ILE 21 HA 0.04 0.07 0.41 -0.75 4.18 3.95 2j4jE1 ILE 21 HB 0.01 0.08 0.16 -0.04 1.89 2.10 2j4jE1 ILE 21 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 2j4jE1 ILE 21 HG13 0.02 0.06 0.05 -0.04 1.21 1.29 2j4jE1 ILE 21 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 2j4jE1 ILE 21 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.71 2j4jE1 VAL 22 H 0.04 0.52 -0.10 -0.55 8.24 8.15 2j4jE1 VAL 22 HA 0.04 0.05 0.43 -0.75 4.13 3.89 2j4jE1 VAL 22 HB 0.04 -0.00 0.09 -0.04 2.12 2.21 2j4jE1 VAL 22 HG13 0.09 0.02 0.08 -0.04 0.97 1.12 2j4jE1 VAL 22 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 2j4jE1 LEU 23 H 0.13 0.59 -0.11 -0.55 8.37 8.43 2j4jE1 LEU 23 HA 0.03 -0.00 0.43 -0.75 4.35 4.06 2j4jE1 LEU 23 HB2 0.04 -0.04 0.09 -0.04 1.64 1.68 2j4jE1 LEU 23 HB3 0.13 0.06 0.18 -0.04 1.64 1.97 2j4jE1 LEU 23 HG 0.00 0.07 -0.25 -0.04 1.64 1.42 2j4jE1 LEU 23 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 2j4jE1 LEU 23 HD23 -0.22 -0.02 -0.06 -0.04 0.89 0.54 2j4jE1 ARG 24 H 0.07 0.73 -0.07 -0.55 8.46 8.64 2j4jE1 ARG 24 HA 0.05 0.01 0.29 -0.75 4.34 3.94 2j4jE1 ARG 24 HB2 0.06 0.18 0.17 -0.04 1.90 2.27 2j4jE1 ARG 24 HB3 0.05 0.02 0.12 -0.04 1.80 1.94 2j4jE1 ARG 24 HG2 0.05 -0.06 0.03 -0.04 1.67 1.64 2j4jE1 ARG 24 HG3 0.06 0.07 -0.03 -0.04 1.67 1.73 2j4jE1 ARG 24 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.13 2j4jE1 ARG 24 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 2j4jE1 GLN 25 H 0.04 0.56 -0.15 -0.55 8.47 8.38 2j4jE1 GLN 25 HA 0.03 -0.01 0.43 -0.75 4.36 4.05 2j4jE1 GLN 25 HB2 0.03 0.06 0.13 -0.04 2.15 2.32 2j4jE1 GLN 25 HB3 0.03 0.05 0.17 -0.04 2.02 2.24 2j4jE1 GLN 25 HG2 0.03 -0.01 -0.08 -0.04 2.40 2.29 2j4jE1 GLN 25 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 2j4jE1 GLN 25 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 2j4jE1 GLN 25 HE22 0.03 0.04 -0.08 -0.04 7.69 7.64 2j4jE1 SER 26 H 0.03 0.75 -0.11 -0.55 8.46 8.58 2j4jE1 SER 26 HA 0.02 -0.00 0.50 -0.75 4.49 4.25 2j4jE1 SER 26 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 2j4jE1 SER 26 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.83 2j4jE1 ILE 27 H 0.03 0.58 -0.19 -0.55 8.25 8.12 2j4jE1 ILE 27 HA 0.02 0.03 0.51 -0.75 4.18 3.99 2j4jE1 ILE 27 HB 0.04 0.14 0.08 -0.04 1.89 2.10 2j4jE1 ILE 27 HG12 0.02 -0.05 -0.07 -0.04 1.49 1.34 2j4jE1 ILE 27 HG13 0.01 0.03 -0.02 -0.04 1.21 1.18 2j4jE1 ILE 27 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.85 2j4jE1 ILE 27 HD13 0.02 -0.03 -0.19 -0.04 0.88 0.64 2j4jE1 LYS 28 H 0.04 0.46 -0.02 -0.55 8.42 8.35 2j4jE1 LYS 28 HA 0.04 0.06 0.52 -0.75 4.32 4.18 2j4jE1 LYS 28 HB2 0.03 0.03 0.11 -0.04 1.87 2.01 2j4jE1 LYS 28 HB3 0.03 -0.04 0.09 -0.04 1.79 1.84 2j4jE1 LYS 28 HG2 0.04 -0.01 0.08 -0.04 1.46 1.53 2j4jE1 LYS 28 HG3 0.04 0.10 0.03 -0.04 1.46 1.58 2j4jE1 LYS 28 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 2j4jE1 LYS 28 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 2j4jE1 LYS 28 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2j4jE1 LYS 28 HE3 0.04 0.02 -0.10 -0.04 2.99 2.90 2j4jE1 GLU 29 H 0.04 0.56 -0.09 -0.55 8.60 8.56 2j4jE1 GLU 29 HA 0.04 -0.01 0.46 -0.75 4.29 4.03 2j4jE1 GLU 29 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 2j4jE1 GLU 29 HB3 0.03 0.19 0.18 -0.04 1.99 2.35 2j4jE1 GLU 29 HG2 0.04 -0.01 -0.17 -0.04 2.34 2.17 2j4jE1 GLU 29 HG3 0.04 -0.03 0.03 -0.04 2.34 2.33 2j4jE1 LEU 30 H 0.04 0.41 -0.24 -0.55 8.37 8.03 2j4jE1 LEU 30 HA 0.15 -0.00 0.37 -0.75 4.35 4.12 2j4jE1 LEU 30 HB2 0.04 0.09 0.15 -0.04 1.64 1.87 2j4jE1 LEU 30 HB3 0.07 0.02 -0.10 -0.04 1.64 1.59 2j4jE1 LEU 30 HG -0.04 0.06 0.01 -0.04 1.64 1.63 2j4jE1 LEU 30 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2j4jE1 LEU 30 HD23 -0.41 -0.01 -0.10 -0.04 0.89 0.33 2j4jE1 ALA 31 H 0.08 0.54 -0.06 -0.55 8.40 8.42 2j4jE1 ALA 31 HA 0.11 0.32 0.53 -0.75 4.34 4.53 2j4jE1 ALA 31 HB3 0.05 -0.01 0.18 -0.04 1.41 1.60 2j4jE1 ASP 32 H 0.06 0.67 -0.06 -0.55 8.40 8.53 2j4jE1 ASP 32 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 2j4jE1 ASP 32 HB2 0.05 0.09 0.12 -0.04 2.71 2.93 2j4jE1 ASP 32 HB3 0.03 -0.09 0.08 -0.04 2.70 2.68 2j4jE1 ASN 33 H 0.11 0.34 -0.48 -0.55 8.53 7.96 2j4jE1 ASN 33 HA 0.04 0.07 0.81 -0.75 4.76 4.93 2j4jE1 ASN 33 HB2 0.24 0.09 0.14 -0.04 2.88 3.31 2j4jE1 ASN 33 HB3 0.16 -0.06 0.17 -0.04 2.79 3.03 2j4jE1 ASN 33 HD21 0.06 -0.15 -0.05 -0.04 7.03 6.85 2j4jE1 ASN 33 HD22 0.07 0.22 -0.04 -0.04 7.74 7.96 2j4jE1 GLY 34 H 0.04 0.57 -0.27 -0.55 8.43 8.22 2j4jE1 GLY 34 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.74 2j4jE1 GLY 34 HA3 -0.12 0.00 0.47 -0.51 4.01 3.85 2j4jE1 PHE 35 H 0.19 0.42 -0.03 -0.55 8.34 8.37 2j4jE1 PHE 35 HA 0.05 0.45 0.91 -0.75 4.62 5.28 2j4jE1 PHE 35 HB2 0.05 -0.06 -0.15 -0.04 3.15 2.95 2j4jE1 PHE 35 HB3 0.07 -0.03 -0.24 -0.04 3.06 2.82 2j4jE1 PHE 35 HD2 0.05 0.08 -0.18 -0.04 7.28 7.19 2j4jE1 PHE 35 HE2 0.03 -0.06 -0.10 -0.04 7.38 7.20 2j4jE1 PHE 35 HZ 0.02 -0.05 -0.07 -0.04 7.32 7.17 2j4jE1 ARG 36 H 0.21 0.70 0.27 -0.55 8.46 9.08 2j4jE1 ARG 36 HA 0.10 0.08 0.79 -0.75 4.34 4.56 2j4jE1 ARG 36 HB2 0.26 -0.01 0.04 -0.04 1.90 2.15 2j4jE1 ARG 36 HB3 0.01 -0.03 -0.07 -0.04 1.80 1.68 2j4jE1 ARG 36 HG2 -0.07 0.04 -0.01 -0.04 1.67 1.59 2j4jE1 ARG 36 HG3 0.01 0.07 -0.04 -0.04 1.67 1.67 2j4jE1 ARG 36 HD2 -0.18 -0.02 -0.01 -0.04 3.22 2.97 2j4jE1 ARG 36 HD3 -0.10 -0.03 -0.04 -0.04 3.22 3.01 2j4jE1 VAL 37 H 0.17 0.20 0.10 -0.55 8.24 8.17 2j4jE1 VAL 37 HA 0.26 0.36 1.06 -0.75 4.13 5.05 2j4jE1 VAL 37 HB 0.13 -0.06 0.04 -0.04 2.12 2.20 2j4jE1 VAL 37 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.81 2j4jE1 VAL 37 HG23 0.10 0.04 -0.24 -0.04 0.95 0.81 2j4jE1 GLY 38 H 0.23 0.59 0.45 -0.55 8.43 9.15 2j4jE1 GLY 38 HA2 0.42 0.22 0.93 -0.51 4.01 5.07 2j4jE1 GLY 38 HA3 0.23 -0.02 0.41 -0.51 4.01 4.13 2j4jE1 ILE 39 H 0.14 0.72 0.45 -0.55 8.25 9.01 2j4jE1 ILE 39 HA -0.01 0.31 1.13 -0.75 4.18 4.86 2j4jE1 ILE 39 HB 0.03 -0.04 0.09 -0.04 1.89 1.92 2j4jE1 ILE 39 HG12 0.01 0.02 -0.13 -0.04 1.49 1.35 2j4jE1 ILE 39 HG13 0.08 -0.05 -0.58 -0.04 1.21 0.62 2j4jE1 ILE 39 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.68 2j4jE1 ILE 39 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 2j4jE1 VAL 40 H -0.07 0.67 0.42 -0.55 8.24 8.71 2j4jE1 VAL 40 HA -0.12 0.34 1.00 -0.75 4.13 4.60 2j4jE1 VAL 40 HB -0.13 -0.11 0.08 -0.04 2.12 1.92 2j4jE1 VAL 40 HG13 -0.21 0.01 -0.21 -0.04 0.97 0.52 2j4jE1 VAL 40 HG23 -0.20 0.01 -0.28 -0.04 0.95 0.43 2j4jE1 THR 41 H -0.13 0.64 0.34 -0.55 8.28 8.59 2j4jE1 THR 41 HA 0.02 0.17 1.04 -0.75 4.39 4.87 2j4jE1 THR 41 HB -0.32 -0.00 -0.01 -0.04 4.32 3.95 2j4jE1 THR 41 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 2j4jE1 GLY 42 H 0.09 0.56 0.19 -0.55 8.43 8.72 2j4jE1 GLY 42 HA2 -0.05 0.04 0.63 -0.51 4.01 4.12 2j4jE1 GLY 42 HA3 0.03 -0.23 0.41 -0.51 4.01 3.71 2j4jE1 GLY 43 H -0.02 0.05 0.24 -0.55 8.43 8.16 2j4jE1 GLY 43 HA2 -0.07 0.24 0.38 -0.51 4.01 4.05 2j4jE1 GLY 43 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 2j4jE1 GLY 44 H 0.05 -0.07 0.08 -0.55 8.43 7.94 2j4jE1 GLY 44 HA2 0.08 -0.03 0.21 -0.51 4.01 3.76 2j4jE1 GLY 44 HA3 0.11 0.19 0.21 -0.51 4.01 4.01 2j4jE1 SER 45 H 0.08 0.21 0.16 -0.55 8.46 8.37 2j4jE1 SER 45 HA 0.06 0.08 0.40 -0.75 4.49 4.27 2j4jE1 SER 45 HB2 0.05 0.08 0.08 -0.04 3.95 4.12 2j4jE1 SER 45 HB3 0.05 0.01 0.09 -0.04 3.93 4.04 2j4jE1 THR 46 H 0.08 0.13 0.01 -0.55 8.28 7.95 2j4jE1 THR 46 HA 0.16 0.11 0.54 -0.75 4.39 4.45 2j4jE1 THR 46 HB 0.05 0.10 0.12 -0.04 4.32 4.55 2j4jE1 THR 46 HG23 0.08 0.02 -0.02 -0.04 1.22 1.25 2j4jE1 ALA 47 H 0.06 0.39 -0.33 -0.55 8.40 7.98 2j4jE1 ALA 47 HA 0.09 0.09 0.41 -0.75 4.34 4.18 2j4jE1 ALA 47 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 2j4jE1 ARG 48 H 0.07 0.31 -0.16 -0.55 8.46 8.13 2j4jE1 ARG 48 HA 0.06 0.01 0.31 -0.75 4.34 3.96 2j4jE1 ARG 48 HB2 0.05 0.07 0.06 -0.04 1.90 2.04 2j4jE1 ARG 48 HB3 0.04 0.02 0.05 -0.04 1.80 1.86 2j4jE1 ARG 48 HG2 0.04 -0.01 0.01 -0.04 1.67 1.66 2j4jE1 ARG 48 HG3 0.05 0.11 0.07 -0.04 1.67 1.85 2j4jE1 ARG 48 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 2j4jE1 ARG 48 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 2j4jE1 ARG 49 H 0.09 0.55 -0.25 -0.55 8.46 8.31 2j4jE1 ARG 49 HA 0.01 0.03 0.49 -0.75 4.34 4.11 2j4jE1 ARG 49 HB2 0.03 -0.01 0.12 -0.04 1.90 2.00 2j4jE1 ARG 49 HB3 0.11 0.11 0.24 -0.04 1.80 2.22 2j4jE1 ARG 49 HG2 -0.23 0.00 -0.42 -0.04 1.67 0.99 2j4jE1 ARG 49 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 2j4jE1 ARG 49 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2j4jE1 ARG 49 HD3 -0.04 -0.00 -0.01 -0.04 3.22 3.13 2j4jE1 TYR 50 H 0.29 0.54 -0.04 -0.55 8.29 8.54 2j4jE1 TYR 50 HA 0.03 0.05 0.52 -0.75 4.56 4.40 2j4jE1 TYR 50 HB2 0.05 0.10 0.12 -0.04 3.06 3.28 2j4jE1 TYR 50 HB3 0.05 -0.05 -0.01 -0.04 2.98 2.93 2j4jE1 TYR 50 HD2 0.03 0.14 0.07 -0.04 7.15 7.35 2j4jE1 TYR 50 HE2 0.01 -0.01 0.00 -0.04 6.85 6.82 2j4jE1 ILE 51 H 0.14 0.59 -0.11 -0.55 8.25 8.32 2j4jE1 ILE 51 HA 0.10 -0.01 0.41 -0.75 4.18 3.92 2j4jE1 ILE 51 HB 0.07 0.07 0.14 -0.04 1.89 2.13 2j4jE1 ILE 51 HG12 0.08 0.03 0.03 -0.04 1.49 1.58 2j4jE1 ILE 51 HG13 0.10 0.02 0.05 -0.04 1.21 1.34 2j4jE1 ILE 51 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 2j4jE1 ILE 51 HD13 0.05 -0.05 -0.09 -0.04 0.88 0.74 2j4jE1 LYS 52 H 0.04 0.56 -0.20 -0.55 8.42 8.26 2j4jE1 LYS 52 HA 0.02 -0.00 0.36 -0.75 4.32 3.95 2j4jE1 LYS 52 HB2 0.02 0.07 0.17 -0.04 1.87 2.08 2j4jE1 LYS 52 HB3 -0.00 0.09 0.19 -0.04 1.79 2.02 2j4jE1 LYS 52 HG2 -0.00 -0.00 -0.14 -0.04 1.46 1.27 2j4jE1 LYS 52 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 2j4jE1 LYS 52 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 2j4jE1 LYS 52 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2j4jE1 LYS 52 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2j4jE1 LYS 52 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2j4jE1 LEU 53 H -0.02 0.50 -0.08 -0.55 8.37 8.21 2j4jE1 LEU 53 HA -0.02 0.04 0.45 -0.75 4.35 4.06 2j4jE1 LEU 53 HB2 -0.10 0.07 0.16 -0.04 1.64 1.73 2j4jE1 LEU 53 HB3 -0.08 0.04 0.14 -0.04 1.64 1.70 2j4jE1 LEU 53 HG -0.04 -0.02 -0.08 -0.04 1.64 1.46 2j4jE1 LEU 53 HD13 -0.05 -0.00 0.03 -0.04 0.93 0.86 2j4jE1 LEU 53 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.70 2j4jE1 ALA 54 H 0.03 0.60 -0.12 -0.55 8.40 8.36 2j4jE1 ALA 54 HA 0.03 0.03 0.41 -0.75 4.34 4.05 2j4jE1 ALA 54 HB3 0.08 -0.01 0.06 -0.04 1.41 1.50 2j4jE1 ARG 55 H 0.03 0.63 -0.12 -0.55 8.46 8.46 2j4jE1 ARG 55 HA 0.03 0.07 0.49 -0.75 4.34 4.18 2j4jE1 ARG 55 HB2 0.03 0.02 0.12 -0.04 1.90 2.04 2j4jE1 ARG 55 HB3 0.02 0.13 0.14 -0.04 1.80 2.05 2j4jE1 ARG 55 HG2 0.02 0.01 -0.11 -0.04 1.67 1.55 2j4jE1 ARG 55 HG3 0.03 -0.03 0.05 -0.04 1.67 1.67 2j4jE1 ARG 55 HD2 0.02 0.02 -0.02 -0.04 3.22 3.19 2j4jE1 ARG 55 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 2j4jE1 GLU 56 H 0.01 0.47 -0.18 -0.55 8.60 8.35 2j4jE1 GLU 56 HA 0.01 0.01 0.48 -0.75 4.29 4.04 2j4jE1 GLU 56 HB2 -0.00 0.18 0.17 -0.04 2.09 2.40 2j4jE1 GLU 56 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.94 2j4jE1 GLU 56 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 2j4jE1 GLU 56 HG3 0.00 0.13 0.10 -0.04 2.34 2.54 2j4jE1 ILE 57 H 0.01 0.31 -0.38 -0.55 8.25 7.64 2j4jE1 ILE 57 HA -0.00 0.19 0.90 -0.75 4.18 4.51 2j4jE1 ILE 57 HB -0.00 -0.04 0.18 -0.04 1.89 1.99 2j4jE1 ILE 57 HG12 0.01 0.10 0.15 -0.04 1.49 1.70 2j4jE1 ILE 57 HG13 0.00 -0.04 -0.11 -0.04 1.21 1.02 2j4jE1 ILE 57 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 2j4jE1 ILE 57 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.81 2j4jE1 GLY 58 H 0.01 0.41 -0.38 -0.55 8.43 7.93 2j4jE1 GLY 58 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 2j4jE1 GLY 58 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 2j4jE1 ILE 59 H 0.02 0.46 -0.03 -0.55 8.25 8.15 2j4jE1 ILE 59 HA 0.01 0.01 0.46 -0.75 4.18 3.90 2j4jE1 ILE 59 HB 0.05 0.05 -0.06 -0.04 1.89 1.89 2j4jE1 ILE 59 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.37 2j4jE1 ILE 59 HG13 -0.00 0.09 -0.08 -0.04 1.21 1.18 2j4jE1 ILE 59 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.82 2j4jE1 ILE 59 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2j4jE1 GLY 60 H 0.09 0.09 0.20 -0.55 8.43 8.26 2j4jE1 GLY 60 HA2 0.08 0.18 0.39 -0.51 4.01 4.15 2j4jE1 GLY 60 HA3 0.16 0.00 0.38 -0.51 4.01 4.05 2j4jE1 GLU 61 H 0.07 0.22 0.19 -0.55 8.60 8.53 2j4jE1 GLU 61 HA 0.05 0.11 0.27 -0.75 4.29 3.97 2j4jE1 GLU 61 HB2 0.03 0.08 0.18 -0.04 2.09 2.34 2j4jE1 GLU 61 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2j4jE1 GLU 61 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 2j4jE1 GLU 61 HG3 0.01 -0.09 0.06 -0.04 2.34 2.29 2j4jE1 ALA 62 H 0.01 0.13 -0.14 -0.55 8.40 7.85 2j4jE1 ALA 62 HA -0.10 0.06 0.49 -0.75 4.34 4.04 2j4jE1 ALA 62 HB3 -0.32 0.03 0.07 -0.04 1.41 1.15 2j4jE1 TYR 63 H 0.09 0.20 -0.21 -0.55 8.29 7.82 2j4jE1 TYR 63 HA 0.07 0.06 0.41 -0.75 4.56 4.34 2j4jE1 TYR 63 HB2 0.04 0.13 0.04 -0.04 3.06 3.24 2j4jE1 TYR 63 HB3 0.06 0.04 0.02 -0.04 2.98 3.05 2j4jE1 TYR 63 HD2 0.05 -0.03 0.01 -0.04 7.15 7.15 2j4jE1 TYR 63 HE2 0.04 0.03 0.00 -0.04 6.85 6.88 2j4jE1 LEU 64 H 0.13 0.46 -0.16 -0.55 8.37 8.26 2j4jE1 LEU 64 HA 0.11 0.07 0.48 -0.75 4.35 4.26 2j4jE1 LEU 64 HB2 0.06 0.04 0.08 -0.04 1.64 1.77 2j4jE1 LEU 64 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.62 2j4jE1 LEU 64 HG 0.10 0.23 -0.30 -0.04 1.64 1.62 2j4jE1 LEU 64 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2j4jE1 LEU 64 HD23 0.08 0.03 -0.14 -0.04 0.89 0.81 2j4jE1 ASP 65 H 0.02 0.56 -0.15 -0.55 8.40 8.29 2j4jE1 ASP 65 HA 0.01 -0.00 0.48 -0.75 4.63 4.36 2j4jE1 ASP 65 HB2 -0.03 0.23 0.25 -0.04 2.71 3.12 2j4jE1 ASP 65 HB3 -0.03 -0.07 -0.01 -0.04 2.70 2.54 2j4jE1 LEU 66 H 0.02 0.47 -0.18 -0.55 8.37 8.13 2j4jE1 LEU 66 HA -0.04 0.00 0.47 -0.75 4.35 4.03 2j4jE1 LEU 66 HB2 0.14 0.08 0.15 -0.04 1.64 1.97 2j4jE1 LEU 66 HB3 0.22 -0.01 -0.00 -0.04 1.64 1.81 2j4jE1 LEU 66 HG -0.07 0.16 0.07 -0.04 1.64 1.76 2j4jE1 LEU 66 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2j4jE1 LEU 66 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2j4jE1 LEU 67 H 0.15 0.60 -0.13 -0.55 8.37 8.44 2j4jE1 LEU 67 HA 0.24 0.04 0.57 -0.75 4.35 4.43 2j4jE1 LEU 67 HB2 0.14 0.14 0.11 -0.04 1.64 1.99 2j4jE1 LEU 67 HB3 0.16 -0.07 -0.03 -0.04 1.64 1.66 2j4jE1 LEU 67 HG 0.19 0.12 0.06 -0.04 1.64 1.96 2j4jE1 LEU 67 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.97 2j4jE1 LEU 67 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 2j4jE1 GLY 68 H 0.07 0.51 -0.16 -0.55 8.43 8.30 2j4jE1 GLY 68 HA2 0.04 -0.05 0.57 -0.51 4.01 4.06 2j4jE1 GLY 68 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 2j4jE1 ILE 69 H -0.04 0.59 -0.12 -0.55 8.25 8.13 2j4jE1 ILE 69 HA -0.15 -0.12 0.56 -0.75 4.18 3.72 2j4jE1 ILE 69 HB -0.24 0.17 0.15 -0.04 1.89 1.93 2j4jE1 ILE 69 HG12 -0.15 -0.22 -0.13 -0.04 1.49 0.94 2j4jE1 ILE 69 HG13 -0.10 0.09 -0.04 -0.04 1.21 1.11 2j4jE1 ILE 69 HG23 -0.44 0.00 -0.27 -0.04 0.93 0.18 2j4jE1 ILE 69 HD13 -0.10 0.02 -0.44 -0.04 0.88 0.32 2j4jE1 TRP 70 H 0.04 0.67 -0.05 -0.55 7.97 8.08 2j4jE1 TRP 70 HA -0.03 0.05 0.53 -0.75 4.62 4.42 2j4jE1 TRP 70 HB2 -0.07 0.08 0.18 -0.04 3.23 3.38 2j4jE1 TRP 70 HB3 -0.07 -0.02 0.02 -0.04 3.23 3.12 2j4jE1 TRP 70 HD1 0.01 0.03 -0.12 -0.04 7.22 7.09 2j4jE1 TRP 70 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 2j4jE1 TRP 70 HE3 0.01 -0.07 0.05 -0.04 7.59 7.54 2j4jE1 TRP 70 HZ2 0.03 0.00 -0.01 -0.04 7.44 7.42 2j4jE1 TRP 70 HZ3 0.08 0.02 -0.02 -0.04 7.13 7.17 2j4jE1 TRP 70 HH2 0.05 0.02 -0.01 -0.04 7.19 7.20 2j4jE1 ALA 71 H 0.06 0.55 -0.15 -0.55 8.40 8.32 2j4jE1 ALA 71 HA -0.03 0.05 0.54 -0.75 4.34 4.15 2j4jE1 ALA 71 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 2j4jE1 SER 72 H -0.06 0.51 -0.12 -0.55 8.46 8.25 2j4jE1 SER 72 HA -0.15 0.13 0.36 -0.75 4.49 4.07 2j4jE1 SER 72 HB2 -0.15 0.30 0.06 -0.04 3.95 4.12 2j4jE1 SER 72 HB3 -0.10 -0.10 0.10 -0.04 3.93 3.78 2j4jE1 ARG 73 H -0.06 0.42 -0.27 -0.55 8.46 8.00 2j4jE1 ARG 73 HA -0.16 0.02 0.59 -0.75 4.34 4.04 2j4jE1 ARG 73 HB2 0.14 0.11 0.20 -0.04 1.90 2.31 2j4jE1 ARG 73 HB3 0.16 -0.00 0.02 -0.04 1.80 1.94 2j4jE1 ARG 73 HG2 -0.21 -0.05 0.02 -0.04 1.67 1.39 2j4jE1 ARG 73 HG3 -0.26 0.00 0.05 -0.04 1.67 1.42 2j4jE1 ARG 73 HD2 -1.15 -0.05 -0.07 -0.04 3.22 1.91 2j4jE1 ARG 73 HD3 -0.36 0.01 -0.04 -0.04 3.22 2.79 2j4jE1 LEU 74 H 0.05 0.49 -0.09 -0.55 8.37 8.28 2j4jE1 LEU 74 HA 0.14 0.04 0.50 -0.75 4.35 4.28 2j4jE1 LEU 74 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 2j4jE1 LEU 74 HB3 -0.03 0.16 0.22 -0.04 1.64 1.96 2j4jE1 LEU 74 HG -0.01 -0.02 -0.14 -0.04 1.64 1.43 2j4jE1 LEU 74 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2j4jE1 LEU 74 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2j4jE1 ASN 75 H -0.20 0.38 -0.19 -0.55 8.53 7.98 2j4jE1 ASN 75 HA -0.34 0.02 0.56 -0.75 4.76 4.25 2j4jE1 ASN 75 HB2 -0.62 0.20 0.09 -0.04 2.88 2.51 2j4jE1 ASN 75 HB3 -1.97 -0.08 0.02 -0.04 2.79 0.72 2j4jE1 ASN 75 HD21 -0.15 -0.13 -0.04 -0.04 7.03 6.67 2j4jE1 ASN 75 HD22 -0.36 0.44 0.17 -0.04 7.74 7.95 2j4jE1 ALA 76 H -0.23 0.36 -0.30 -0.55 8.40 7.69 2j4jE1 ALA 76 HA -0.18 0.00 0.43 -0.75 4.34 3.84 2j4jE1 ALA 76 HB3 -0.28 0.07 -0.19 -0.04 1.41 0.97 2j4jE1 TYR 77 H -0.18 0.58 -0.14 -0.55 8.29 8.01 2j4jE1 TYR 77 HA -0.52 0.06 0.50 -0.75 4.56 3.84 2j4jE1 TYR 77 HB2 -0.25 0.09 0.15 -0.04 3.06 3.01 2j4jE1 TYR 77 HB3 -0.78 -0.02 -0.03 -0.04 2.98 2.11 2j4jE1 TYR 77 HD2 -0.29 0.03 -0.08 -0.04 7.15 6.77 2j4jE1 TYR 77 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 2j4jE1 LEU 78 H -0.09 0.44 -0.18 -0.55 8.37 7.99 2j4jE1 LEU 78 HA 0.04 0.03 0.37 -0.75 4.35 4.03 2j4jE1 LEU 78 HB2 0.04 0.03 0.12 -0.04 1.64 1.78 2j4jE1 LEU 78 HB3 0.03 0.11 0.17 -0.04 1.64 1.91 2j4jE1 LEU 78 HG 0.19 0.01 -0.26 -0.04 1.64 1.53 2j4jE1 LEU 78 HD13 0.13 -0.01 0.01 -0.04 0.93 1.01 2j4jE1 LEU 78 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.05 2j4jE1 VAL 79 H -0.00 0.51 -0.19 -0.55 8.24 8.01 2j4jE1 VAL 79 HA 0.12 0.01 0.43 -0.75 4.13 3.93 2j4jE1 VAL 79 HB 0.00 0.10 0.09 -0.04 2.12 2.27 2j4jE1 VAL 79 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.74 2j4jE1 VAL 79 HG23 0.25 0.01 -0.01 -0.04 0.95 1.15 2j4jE1 MET 80 H -0.11 0.70 -0.10 -0.55 8.47 8.42 2j4jE1 MET 80 HA 0.03 0.02 0.39 -0.75 4.52 4.22 2j4jE1 MET 80 HB2 -0.14 0.04 0.09 -0.04 2.15 2.11 2j4jE1 MET 80 HB3 -0.22 0.01 0.12 -0.04 2.03 1.91 2j4jE1 MET 80 HG2 0.13 -0.02 -0.21 -0.04 2.63 2.49 2j4jE1 MET 80 HG3 0.03 0.05 -0.03 -0.04 2.56 2.57 2j4jE1 MET 80 HE3 0.23 -0.01 -0.15 -0.04 2.10 2.13 2j4jE1 PHE 81 H -0.04 0.78 -0.17 -0.55 8.34 8.36 2j4jE1 PHE 81 HA 0.05 0.03 0.41 -0.75 4.62 4.35 2j4jE1 PHE 81 HB2 0.07 0.08 0.09 -0.04 3.15 3.36 2j4jE1 PHE 81 HB3 0.05 -0.07 0.04 -0.04 3.06 3.03 2j4jE1 PHE 81 HD2 0.07 -0.02 -0.12 -0.04 7.28 7.16 2j4jE1 PHE 81 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.32 2j4jE1 PHE 81 HZ -0.04 -0.03 -0.04 -0.04 7.32 7.17 2j4jE1 SER 82 H 0.16 0.37 -0.32 -0.55 8.46 8.12 2j4jE1 SER 82 HA 0.11 0.02 0.56 -0.75 4.49 4.43 2j4jE1 SER 82 HB2 0.09 -0.11 0.09 -0.04 3.95 3.98 2j4jE1 SER 82 HB3 0.12 0.08 0.14 -0.04 3.93 4.23 2j4jE1 LEU 83 H 0.11 0.41 -0.42 -0.55 8.37 7.93 2j4jE1 LEU 83 HA 0.06 0.10 0.71 -0.75 4.35 4.47 2j4jE1 LEU 83 HB2 0.08 0.16 0.03 -0.04 1.64 1.87 2j4jE1 LEU 83 HB3 0.06 -0.11 -0.01 -0.04 1.64 1.54 2j4jE1 LEU 83 HG 0.07 0.17 -0.10 -0.04 1.64 1.73 2j4jE1 LEU 83 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.75 2j4jE1 LEU 83 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.82 2j4jE1 GLN 84 H 0.11 0.26 -0.17 -0.55 8.47 8.12 2j4jE1 GLN 84 HA 0.07 0.05 0.34 -0.75 4.36 4.05 2j4jE1 GLN 84 HB2 0.04 0.01 -0.23 -0.04 2.15 1.93 2j4jE1 GLN 84 HB3 0.03 -0.03 0.13 -0.04 2.02 2.11 2j4jE1 GLN 84 HG2 0.04 0.03 0.05 -0.04 2.40 2.47 2j4jE1 GLN 84 HG3 0.06 0.11 -0.18 -0.04 2.39 2.33 2j4jE1 GLN 84 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 2j4jE1 GLN 84 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2j4jE1 ASP 85 H 0.03 0.09 0.22 -0.55 8.40 8.20 2j4jE1 ASP 85 HA 0.03 0.08 0.20 -0.75 4.63 4.19 2j4jE1 ASP 85 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 2j4jE1 ASP 85 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2j4jE1 LEU 86 H 0.04 0.38 -0.05 -0.55 8.37 8.20 2j4jE1 LEU 86 HA 0.03 0.04 0.44 -0.75 4.35 4.10 2j4jE1 LEU 86 HB2 0.05 0.11 0.08 -0.04 1.64 1.84 2j4jE1 LEU 86 HB3 0.04 -0.06 0.02 -0.04 1.64 1.60 2j4jE1 LEU 86 HG 0.03 -0.05 0.08 -0.04 1.64 1.67 2j4jE1 LEU 86 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2j4jE1 LEU 86 HD23 0.03 0.00 0.05 -0.04 0.89 0.93 2j4jE1 ALA 87 H 0.06 0.33 -0.44 -0.55 8.40 7.81 2j4jE1 ALA 87 HA 0.07 0.10 0.79 -0.75 4.34 4.56 2j4jE1 ALA 87 HB3 0.07 0.00 -0.07 -0.04 1.41 1.37 2j4jE1 TYR 88 H 0.16 0.42 0.15 -0.55 8.29 8.47 2j4jE1 TYR 88 HA -0.03 0.04 0.65 -0.75 4.56 4.46 2j4jE1 TYR 88 HB2 -0.06 0.02 0.06 -0.04 3.06 3.04 2j4jE1 TYR 88 HB3 -0.02 0.02 0.10 -0.04 2.98 3.04 2j4jE1 TYR 88 HD2 -0.11 0.03 -0.01 -0.04 7.15 7.02 2j4jE1 TYR 88 HE2 -0.25 -0.05 -0.07 -0.04 6.85 6.44 2j4jE1 MET 89 H -0.44 0.13 0.06 -0.55 8.47 7.67 2j4jE1 MET 89 HA -0.04 0.14 0.46 -0.75 4.52 4.33 2j4jE1 MET 89 HB2 -0.13 -0.04 0.19 -0.04 2.15 2.13 2j4jE1 MET 89 HB3 0.03 -0.07 0.10 -0.04 2.03 2.05 2j4jE1 MET 89 HG2 -0.01 0.24 -0.05 -0.04 2.63 2.76 2j4jE1 MET 89 HG3 0.00 -0.07 0.01 -0.04 2.56 2.46 2j4jE1 MET 89 HE3 0.08 0.09 -0.13 -0.04 2.10 2.10 2j4jE1 HIS 90 H -0.10 0.64 -0.08 -0.55 8.41 8.32 2j4jE1 HIS 90 HA 0.00 0.01 0.42 -0.75 4.63 4.30 2j4jE1 HIS 90 HB2 -0.25 0.10 -0.12 -0.04 3.26 2.95 2j4jE1 HIS 90 HB3 -0.02 0.00 -0.12 -0.04 3.20 3.02 2j4jE1 HIS 90 HD2 0.08 0.02 0.01 -0.04 6.97 7.02 2j4jE1 HIS 90 HE1 0.09 -0.18 -0.11 -0.04 7.75 7.50 2j4jE1 VAL 91 H -0.32 0.11 0.05 -0.55 8.24 7.53 2j4jE1 VAL 91 HA -0.21 0.47 0.94 -0.75 4.13 4.57 2j4jE1 VAL 91 HB -0.58 -0.09 0.14 -0.04 2.12 1.55 2j4jE1 VAL 91 HG13 -0.31 0.01 -0.07 -0.04 0.97 0.55 2j4jE1 VAL 91 HG23 -0.99 0.03 -0.14 -0.04 0.95 -0.20 2j4jE1 PRO 92 HA 0.06 0.01 0.41 -0.51 4.44 4.41 2j4jE1 PRO 92 HB2 0.20 -0.03 -0.14 -0.04 2.28 2.27 2j4jE1 PRO 92 HB3 0.25 0.10 -0.29 -0.04 2.02 2.04 2j4jE1 PRO 92 HG2 0.31 -0.03 -0.01 -0.04 2.03 2.26 2j4jE1 PRO 92 HG3 0.37 0.07 -0.04 -0.04 2.03 2.39 2j4jE1 PRO 92 HD2 0.04 0.37 0.25 -0.04 3.68 4.31 2j4jE1 PRO 92 HD3 0.15 0.29 0.07 -0.04 3.65 4.12 2j4jE1 GLN 93 H 0.05 0.06 0.19 -0.55 8.47 8.21 2j4jE1 GLN 93 HA 0.00 0.27 0.73 -0.75 4.36 4.61 2j4jE1 GLN 93 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 2j4jE1 GLN 93 HB3 -0.09 0.01 0.14 -0.04 2.02 2.04 2j4jE1 GLN 93 HG2 -0.15 0.04 -0.08 -0.04 2.40 2.18 2j4jE1 GLN 93 HG3 -0.02 0.10 -0.02 -0.04 2.39 2.41 2j4jE1 GLN 93 HE21 0.48 -0.03 -0.00 -0.04 6.97 7.38 2j4jE1 GLN 93 HE22 0.20 0.05 -0.01 -0.04 7.69 7.89 2j4jE1 SER 94 H -0.16 0.08 0.03 -0.55 8.46 7.86 2j4jE1 SER 94 HA -0.86 0.23 0.77 -0.75 4.49 3.88 2j4jE1 SER 94 HB2 -0.27 -0.02 0.12 -0.04 3.95 3.74 2j4jE1 SER 94 HB3 -0.17 0.17 -0.15 -0.04 3.93 3.74 2j4jE1 LEU 95 H -0.82 0.20 0.10 -0.55 8.37 7.31 2j4jE1 LEU 95 HA -0.34 0.15 0.44 -0.75 4.35 3.85 2j4jE1 LEU 95 HB2 -0.17 -0.01 0.06 -0.04 1.64 1.48 2j4jE1 LEU 95 HB3 -0.15 -0.01 0.04 -0.04 1.64 1.48 2j4jE1 LEU 95 HG 0.00 0.02 -0.08 -0.04 1.64 1.54 2j4jE1 LEU 95 HD13 -0.00 0.02 -0.21 -0.04 0.93 0.70 2j4jE1 LEU 95 HD23 0.04 0.03 -0.13 -0.04 0.89 0.79 2j4jE1 GLU 96 H -0.17 0.08 -0.10 -0.55 8.60 7.87 2j4jE1 GLU 96 HA -0.01 0.17 0.49 -0.75 4.29 4.19 2j4jE1 GLU 96 HB2 -0.06 -0.08 0.04 -0.04 2.09 1.95 2j4jE1 GLU 96 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.97 2j4jE1 GLU 96 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 2j4jE1 GLU 96 HG3 -0.06 -0.08 0.03 -0.04 2.34 2.19 2j4jE1 GLU 97 H -0.07 -0.01 -0.30 -0.55 8.60 7.67 2j4jE1 GLU 97 HA 0.05 0.13 0.47 -0.75 4.29 4.18 2j4jE1 GLU 97 HB2 0.02 -0.18 0.14 -0.04 2.09 2.04 2j4jE1 GLU 97 HB3 0.20 0.08 0.03 -0.04 1.99 2.25 2j4jE1 GLU 97 HG2 0.07 0.11 0.01 -0.04 2.34 2.49 2j4jE1 GLU 97 HG3 0.02 -0.04 0.01 -0.04 2.34 2.28 2j4jE1 PHE 98 H 0.10 0.37 -0.22 -0.55 8.34 8.04 2j4jE1 PHE 98 HA 0.15 0.05 0.37 -0.75 4.62 4.43 2j4jE1 PHE 98 HB2 0.16 -0.02 0.02 -0.04 3.15 3.28 2j4jE1 PHE 98 HB3 0.01 0.10 0.14 -0.04 3.06 3.27 2j4jE1 PHE 98 HD2 0.05 0.01 -0.17 -0.04 7.28 7.13 2j4jE1 PHE 98 HE2 -0.23 0.05 -0.10 -0.04 7.38 7.06 2j4jE1 PHE 98 HZ -1.12 0.08 -0.08 -0.04 7.32 6.16 2j4jE1 ILE 99 H 0.14 0.39 -0.24 -0.55 8.25 7.99 2j4jE1 ILE 99 HA 0.00 0.10 0.38 -0.75 4.18 3.91 2j4jE1 ILE 99 HB 0.05 0.09 0.15 -0.04 1.89 2.14 2j4jE1 ILE 99 HG12 0.12 0.10 -0.00 -0.04 1.49 1.66 2j4jE1 ILE 99 HG13 0.24 -0.01 0.02 -0.04 1.21 1.42 2j4jE1 ILE 99 HG23 0.04 0.01 -0.14 -0.04 0.93 0.79 2j4jE1 ILE 99 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.81 2j4jE1 GLN 100 H 0.02 0.31 -0.16 -0.55 8.47 8.10 2j4jE1 GLN 100 HA -0.02 0.07 0.52 -0.75 4.36 4.17 2j4jE1 GLN 100 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2j4jE1 GLN 100 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2j4jE1 GLN 100 HG2 0.07 0.03 -0.28 -0.04 2.40 2.18 2j4jE1 GLN 100 HG3 -0.01 0.01 0.01 -0.04 2.39 2.35 2j4jE1 GLN 100 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2j4jE1 GLN 100 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 2j4jE1 ASP 101 H 0.03 0.53 -0.14 -0.55 8.40 8.26 2j4jE1 ASP 101 HA -0.07 0.02 0.39 -0.75 4.63 4.21 2j4jE1 ASP 101 HB2 0.08 0.02 0.14 -0.04 2.71 2.91 2j4jE1 ASP 101 HB3 0.22 0.02 0.00 -0.04 2.70 2.90 2j4jE1 TRP 102 H -0.12 0.69 -0.08 -0.55 7.97 7.91 2j4jE1 TRP 102 HA -0.22 0.06 0.41 -0.75 4.62 4.12 2j4jE1 TRP 102 HB2 -1.07 0.01 0.09 -0.04 3.23 2.22 2j4jE1 TRP 102 HB3 -0.33 0.09 0.06 -0.04 3.23 3.02 2j4jE1 TRP 102 HD1 -0.04 0.02 -0.11 -0.04 7.22 7.04 2j4jE1 TRP 102 HE1 0.04 0.08 -0.02 -0.04 10.20 10.26 2j4jE1 TRP 102 HE3 -0.13 -0.06 0.02 -0.04 7.59 7.39 2j4jE1 TRP 102 HZ2 0.09 0.04 -0.11 -0.04 7.44 7.43 2j4jE1 TRP 102 HZ3 0.15 -0.03 -0.12 -0.04 7.13 7.10 2j4jE1 TRP 102 HH2 0.11 -0.04 -0.58 -0.04 7.19 6.64 2j4jE1 SER 103 H -0.04 0.30 -0.61 -0.55 8.46 7.56 2j4jE1 SER 103 HA -0.14 0.03 0.40 -0.75 4.49 4.03 2j4jE1 SER 103 HB2 -0.19 0.41 0.17 -0.04 3.95 4.31 2j4jE1 SER 103 HB3 -0.31 -0.09 0.00 -0.04 3.93 3.49 2j4jE1 HIS 104 H -0.14 0.43 -0.48 -0.55 8.41 7.68 2j4jE1 HIS 104 HA -0.20 0.11 0.73 -0.75 4.63 4.52 2j4jE1 HIS 104 HB2 -0.44 0.10 0.08 -0.04 3.26 2.96 2j4jE1 HIS 104 HB3 -0.22 -0.05 0.15 -0.04 3.20 3.03 2j4jE1 HIS 104 HD2 -0.15 -0.03 0.01 -0.04 6.97 6.76 2j4jE1 HIS 104 HE1 -0.32 -0.06 -0.14 -0.04 7.75 7.18 2j4jE1 GLY 105 H -0.33 0.39 -0.24 -0.55 8.43 7.70 2j4jE1 GLY 105 HA2 -0.35 0.04 0.30 -0.51 4.01 3.48 2j4jE1 GLY 105 HA3 -0.17 0.01 0.35 -0.51 4.01 3.69 2j4jE1 LYS 106 H -0.20 0.02 -0.34 -0.55 8.42 7.36 2j4jE1 LYS 106 HA -0.09 0.22 0.94 -0.75 4.32 4.63 2j4jE1 LYS 106 HB2 0.05 -0.13 -0.05 -0.04 1.87 1.70 2j4jE1 LYS 106 HB3 0.04 0.14 0.11 -0.04 1.79 2.04 2j4jE1 LYS 106 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.37 2j4jE1 LYS 106 HG3 0.00 0.11 -0.20 -0.04 1.46 1.33 2j4jE1 LYS 106 HD2 0.14 -0.14 -0.12 -0.04 1.69 1.53 2j4jE1 LYS 106 HD3 0.07 0.13 -0.47 -0.04 1.68 1.37 2j4jE1 LYS 106 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2j4jE1 LYS 106 HE3 0.06 -0.09 -0.02 -0.04 2.99 2.90 2j4jE1 VAL 107 H 0.01 0.53 0.34 -0.55 8.24 8.58 2j4jE1 VAL 107 HA 0.10 0.31 0.66 -0.75 4.13 4.45 2j4jE1 VAL 107 HB 0.07 -0.06 -0.06 -0.04 2.12 2.03 2j4jE1 VAL 107 HG13 0.12 -0.01 -0.24 -0.04 0.97 0.80 2j4jE1 VAL 107 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 2j4jE1 VAL 108 H 0.38 0.33 0.41 -0.55 8.24 8.80 2j4jE1 VAL 108 HA 0.21 0.20 0.95 -0.75 4.13 4.73 2j4jE1 VAL 108 HB 0.61 -0.07 0.15 -0.04 2.12 2.77 2j4jE1 VAL 108 HG13 0.27 -0.00 -0.08 -0.04 0.97 1.12 2j4jE1 VAL 108 HG23 0.19 0.06 -0.22 -0.04 0.95 0.94 2j4jE1 VAL 109 H 0.09 0.32 0.20 -0.55 8.24 8.30 2j4jE1 VAL 109 HA 0.06 0.24 1.02 -0.75 4.13 4.69 2j4jE1 VAL 109 HB -0.08 0.01 0.09 -0.04 2.12 2.10 2j4jE1 VAL 109 HG13 -0.07 -0.03 -0.04 -0.04 0.97 0.79 2j4jE1 VAL 109 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 2j4jE1 THR 110 H -0.03 0.69 0.47 -0.55 8.28 8.86 2j4jE1 THR 110 HA -0.07 0.17 0.95 -0.75 4.39 4.68 2j4jE1 THR 110 HB 0.18 -0.01 -0.13 -0.04 4.32 4.31 2j4jE1 THR 110 HG23 -0.17 0.00 -0.09 -0.04 1.22 0.92 2j4jE1 GLY 111 H -0.16 0.23 0.06 -0.55 8.43 8.01 2j4jE1 GLY 111 HA2 -0.20 0.19 0.59 -0.51 4.01 4.08 2j4jE1 GLY 111 HA3 -0.20 -0.03 0.22 -0.51 4.01 3.49 2j4jE1 GLY 112 H -0.22 0.10 0.10 -0.55 8.43 7.87 2j4jE1 GLY 112 HA2 -0.35 -0.03 0.31 -0.51 4.01 3.43 2j4jE1 GLY 112 HA3 -0.20 -0.04 0.26 -0.51 4.01 3.51 2j4jE1 PHE 113 H -0.13 -0.06 0.09 -0.55 8.34 7.68 2j4jE1 PHE 113 HA -0.14 0.49 0.96 -0.75 4.62 5.17 2j4jE1 PHE 113 HB2 -0.09 -0.08 0.08 -0.04 3.15 3.02 2j4jE1 PHE 113 HB3 -0.08 -0.03 0.01 -0.04 3.06 2.92 2j4jE1 PHE 113 HD2 -0.10 0.17 -0.31 -0.04 7.28 7.00 2j4jE1 PHE 113 HE2 -0.10 0.12 -0.26 -0.04 7.38 7.10 2j4jE1 PHE 113 HZ -0.12 0.07 -0.25 -0.04 7.32 6.99 2j4jE1 GLN 114 H 0.01 0.05 0.09 -0.55 8.47 8.07 2j4jE1 GLN 114 HA -0.02 0.25 0.91 -0.75 4.36 4.74 2j4jE1 GLN 114 HB2 0.03 0.01 -0.28 -0.04 2.15 1.87 2j4jE1 GLN 114 HB3 0.03 -0.09 -0.04 -0.04 2.02 1.89 2j4jE1 GLN 114 HG2 -0.02 0.25 -0.22 -0.04 2.40 2.37 2j4jE1 GLN 114 HG3 -0.02 0.00 0.01 -0.04 2.39 2.35 2j4jE1 GLN 114 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 2j4jE1 GLN 114 HE22 -0.01 0.07 -0.10 -0.04 7.69 7.61 2j4jE1 PRO 115 HA -0.04 -0.03 0.44 -0.51 4.44 4.30 2j4jE1 PRO 115 HB2 -0.05 0.04 0.04 -0.04 2.28 2.28 2j4jE1 PRO 115 HB3 -0.05 0.01 0.19 -0.04 2.02 2.12 2j4jE1 PRO 115 HG2 -0.10 0.03 0.11 -0.04 2.03 2.02 2j4jE1 PRO 115 HG3 -0.08 0.09 0.10 -0.04 2.03 2.10 2j4jE1 PRO 115 HD2 -0.05 0.13 0.19 -0.04 3.68 3.92 2j4jE1 PRO 115 HD3 -0.06 0.18 0.18 -0.04 3.65 3.92 2j4jE1 GLY 116 H -0.03 0.10 0.22 -0.55 8.43 8.19 2j4jE1 GLY 116 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 2j4jE1 GLY 116 HA3 -0.02 0.16 0.45 -0.51 4.01 4.09 2j4jE1 GLN 117 H -0.03 0.20 0.01 -0.55 8.47 8.10 2j4jE1 GLN 117 HA -0.03 0.12 0.67 -0.75 4.36 4.36 2j4jE1 GLN 117 HB2 -0.04 -0.20 0.16 -0.04 2.15 2.02 2j4jE1 GLN 117 HB3 -0.03 0.15 -0.19 -0.04 2.02 1.91 2j4jE1 GLN 117 HG2 -0.04 0.21 -0.06 -0.04 2.40 2.47 2j4jE1 GLN 117 HG3 -0.07 0.00 -0.17 -0.04 2.39 2.11 2j4jE1 GLN 117 HE21 0.10 0.05 -0.06 -0.04 6.97 7.02 2j4jE1 GLN 117 HE22 -0.07 -0.15 -0.03 -0.04 7.69 7.40 2j4jE1 SER 118 H -0.05 0.03 0.18 -0.55 8.46 8.07 2j4jE1 SER 118 HA -0.06 0.30 0.92 -0.75 4.49 4.90 2j4jE1 SER 118 HB2 -0.04 -0.02 0.15 -0.04 3.95 4.00 2j4jE1 SER 118 HB3 -0.03 0.19 0.01 -0.04 3.93 4.06 2j4jE1 THR 119 H -0.08 0.19 0.13 -0.55 8.28 7.97 2j4jE1 THR 119 HA -0.20 0.14 0.49 -0.75 4.39 4.07 2j4jE1 THR 119 HB -0.14 0.14 -0.17 -0.04 4.32 4.11 2j4jE1 THR 119 HG23 -0.14 0.06 -0.00 -0.04 1.22 1.09 2j4jE1 ALA 120 H -0.07 0.04 -0.24 -0.55 8.40 7.58 2j4jE1 ALA 120 HA -0.08 0.19 0.52 -0.75 4.34 4.21 2j4jE1 ALA 120 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 2j4jE1 ALA 121 H -0.08 0.05 -0.25 -0.55 8.40 7.56 2j4jE1 ALA 121 HA -0.07 0.10 0.47 -0.75 4.34 4.09 2j4jE1 ALA 121 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 2j4jE1 VAL 122 H -0.19 0.21 -0.22 -0.55 8.24 7.49 2j4jE1 VAL 122 HA -0.29 0.04 0.38 -0.75 4.13 3.51 2j4jE1 VAL 122 HB -0.38 0.08 0.04 -0.04 2.12 1.82 2j4jE1 VAL 122 HG13 -1.03 0.10 -0.23 -0.04 0.97 -0.23 2j4jE1 VAL 122 HG23 -0.55 0.00 -0.02 -0.04 0.95 0.35 2j4jE1 ALA 123 H -0.19 0.45 -0.29 -0.55 8.40 7.82 2j4jE1 ALA 123 HA -0.23 0.06 0.28 -0.75 4.34 3.70 2j4jE1 ALA 123 HB3 -0.13 0.02 0.00 -0.04 1.41 1.27 2j4jE1 ALA 124 H -0.12 0.37 -0.30 -0.55 8.40 7.81 2j4jE1 ALA 124 HA -0.09 0.10 0.36 -0.75 4.34 3.95 2j4jE1 ALA 124 HB3 -0.07 0.00 0.09 -0.04 1.41 1.40 2j4jE1 LEU 125 H -0.11 0.52 -0.17 -0.55 8.37 8.07 2j4jE1 LEU 125 HA -0.06 0.05 0.37 -0.75 4.35 3.96 2j4jE1 LEU 125 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 2j4jE1 LEU 125 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 2j4jE1 LEU 125 HG -0.03 0.08 -0.02 -0.04 1.64 1.63 2j4jE1 LEU 125 HD13 0.08 -0.05 -0.13 -0.04 0.93 0.78 2j4jE1 LEU 125 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2j4jE1 VAL 126 H -0.24 0.52 -0.28 -0.55 8.24 7.69 2j4jE1 VAL 126 HA -0.63 0.01 0.42 -0.75 4.13 3.17 2j4jE1 VAL 126 HB -0.43 0.18 0.07 -0.04 2.12 1.91 2j4jE1 VAL 126 HG13 -0.69 0.01 -0.20 -0.04 0.97 0.06 2j4jE1 VAL 126 HG23 -0.87 -0.03 -0.10 -0.04 0.95 -0.09 2j4jE1 ALA 127 H -0.22 0.69 -0.13 -0.55 8.40 8.19 2j4jE1 ALA 127 HA -0.19 0.01 0.43 -0.75 4.34 3.84 2j4jE1 ALA 127 HB3 -0.10 0.03 -0.02 -0.04 1.41 1.28 2j4jE1 GLU 128 H -0.11 0.52 -0.26 -0.55 8.60 8.20 2j4jE1 GLU 128 HA -0.05 0.12 0.35 -0.75 4.29 3.95 2j4jE1 GLU 128 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 2j4jE1 GLU 128 HB3 -0.06 0.09 0.10 -0.04 1.99 2.08 2j4jE1 GLU 128 HG2 -0.03 -0.00 -0.24 -0.04 2.34 2.03 2j4jE1 GLU 128 HG3 -0.03 0.04 0.00 -0.04 2.34 2.32 2j4jE1 ALA 129 H -0.11 0.38 -0.20 -0.55 8.40 7.91 2j4jE1 ALA 129 HA -0.01 0.05 0.48 -0.75 4.34 4.11 2j4jE1 ALA 129 HB3 0.03 -0.03 0.06 -0.04 1.41 1.43 2j4jE1 SER 130 H -0.18 0.40 -0.36 -0.55 8.46 7.78 2j4jE1 SER 130 HA -0.21 0.11 0.54 -0.75 4.49 4.18 2j4jE1 SER 130 HB2 -0.79 -0.02 0.04 -0.04 3.95 3.15 2j4jE1 SER 130 HB3 -0.95 -0.07 -0.01 -0.04 3.93 2.86 2j4jE1 SER 131 H -0.03 0.27 -0.60 -0.55 8.46 7.55 2j4jE1 SER 131 HA 0.00 0.07 0.25 -0.75 4.49 4.06 2j4jE1 SER 131 HB2 0.08 0.12 0.08 -0.04 3.95 4.19 2j4jE1 SER 131 HB3 0.04 -0.06 0.21 -0.04 3.93 4.08 2j4jE1 SER 132 H -0.05 0.50 -0.15 -0.55 8.46 8.22 2j4jE1 SER 132 HA 0.06 0.22 0.69 -0.75 4.49 4.70 2j4jE1 SER 132 HB2 -0.07 -0.12 0.04 -0.04 3.95 3.76 2j4jE1 SER 132 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2j4jE1 LYS 133 H 0.06 0.25 0.29 -0.55 8.42 8.47 2j4jE1 LYS 133 HA 0.01 0.20 0.57 -0.75 4.32 4.35 2j4jE1 LYS 133 HB2 0.06 -0.00 0.17 -0.04 1.87 2.06 2j4jE1 LYS 133 HB3 0.03 -0.04 0.14 -0.04 1.79 1.88 2j4jE1 LYS 133 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 2j4jE1 LYS 133 HG3 0.04 0.10 0.03 -0.04 1.46 1.59 2j4jE1 LYS 133 HD2 0.05 0.01 0.07 -0.04 1.69 1.77 2j4jE1 LYS 133 HD3 0.03 -0.04 0.06 -0.04 1.68 1.69 2j4jE1 LYS 133 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 2j4jE1 LYS 133 HE3 0.03 0.04 0.05 -0.04 2.99 3.06 2j4jE1 THR 134 H 0.03 0.16 0.08 -0.55 8.28 8.01 2j4jE1 THR 134 HA -0.00 0.35 1.04 -0.75 4.39 5.02 2j4jE1 THR 134 HB 0.01 -0.01 0.09 -0.04 4.32 4.36 2j4jE1 THR 134 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 2j4jE1 LEU 135 H -0.03 0.77 0.33 -0.55 8.37 8.90 2j4jE1 LEU 135 HA -0.05 0.20 0.90 -0.75 4.35 4.65 2j4jE1 LEU 135 HB2 -0.06 0.04 -0.08 -0.04 1.64 1.50 2j4jE1 LEU 135 HB3 -0.04 0.06 0.04 -0.04 1.64 1.66 2j4jE1 LEU 135 HG -0.05 -0.08 -0.43 -0.04 1.64 1.04 2j4jE1 LEU 135 HD13 -0.08 0.03 -0.20 -0.04 0.93 0.64 2j4jE1 LEU 135 HD23 -0.06 -0.02 -0.21 -0.04 0.89 0.55 2j4jE1 VAL 136 H -0.06 0.76 0.33 -0.55 8.24 8.73 2j4jE1 VAL 136 HA -0.04 0.22 1.02 -0.75 4.13 4.58 2j4jE1 VAL 136 HB -0.06 -0.03 0.20 -0.04 2.12 2.19 2j4jE1 VAL 136 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.65 2j4jE1 VAL 136 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.75 2j4jE1 VAL 137 H -0.02 0.86 0.34 -0.55 8.24 8.86 2j4jE1 VAL 137 HA -0.02 0.11 0.97 -0.75 4.13 4.43 2j4jE1 VAL 137 HB -0.01 0.01 0.17 -0.04 2.12 2.25 2j4jE1 VAL 137 HG13 0.00 -0.04 -0.13 -0.04 0.97 0.76 2j4jE1 VAL 137 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2j4jE1 ALA 138 H -0.01 0.83 0.27 -0.55 8.40 8.95 2j4jE1 ALA 138 HA 0.03 0.24 0.69 -0.75 4.34 4.55 2j4jE1 ALA 138 HB3 0.04 -0.00 0.05 -0.04 1.41 1.45 2j4jE1 THR 139 H 0.01 0.93 0.44 -0.55 8.28 9.11 2j4jE1 THR 139 HA 0.25 0.04 0.98 -0.75 4.39 4.90 2j4jE1 THR 139 HB 0.06 0.01 -0.21 -0.04 4.32 4.14 2j4jE1 THR 139 HG23 0.01 0.07 -0.08 -0.04 1.22 1.19 2j4jE1 ASN 140 H 0.00 0.11 0.15 -0.55 8.53 8.25 2j4jE1 ASN 140 HA -0.69 0.12 0.55 -0.75 4.76 3.99 2j4jE1 ASN 140 HB2 -0.07 0.10 0.16 -0.04 2.88 3.03 2j4jE1 ASN 140 HB3 0.12 -0.11 0.05 -0.04 2.79 2.81 2j4jE1 ASN 140 HD21 0.01 0.02 0.01 -0.04 7.03 7.04 2j4jE1 ASN 140 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 2j4jE1 VAL 141 H -0.15 0.48 -0.50 -0.55 8.24 7.52 2j4jE1 VAL 141 HA -0.04 0.16 0.61 -0.75 4.13 4.11 2j4jE1 VAL 141 HB -0.01 -0.18 -0.27 -0.04 2.12 1.62 2j4jE1 VAL 141 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.88 2j4jE1 VAL 141 HG23 -0.10 0.06 -0.20 -0.04 0.95 0.66 2j4jE1 ASP 142 H 0.23 0.19 0.04 -0.55 8.40 8.32 2j4jE1 ASP 142 HA 0.02 0.01 0.19 -0.75 4.63 4.10 2j4jE1 ASP 142 HB2 0.24 0.01 -0.01 -0.04 2.71 2.90 2j4jE1 ASP 142 HB3 0.03 0.07 -0.11 -0.04 2.70 2.64 2j4jE1 GLY 143 H 0.23 0.16 -0.31 -0.55 8.43 7.98 2j4jE1 GLY 143 HA2 -0.00 0.16 0.16 -0.51 4.01 3.82 2j4jE1 GLY 143 HA3 -0.08 0.14 0.09 -0.51 4.01 3.64 2j4jE1 VAL 144 H -0.05 0.26 0.05 -0.55 8.24 7.95 2j4jE1 VAL 144 HA 0.07 0.03 0.60 -0.75 4.13 4.08 2j4jE1 VAL 144 HB -0.03 0.09 0.09 -0.04 2.12 2.24 2j4jE1 VAL 144 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2j4jE1 VAL 144 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 2j4jE1 TYR 145 H 0.25 0.11 0.06 -0.55 8.29 8.16 2j4jE1 TYR 145 HA -0.01 0.22 0.79 -0.75 4.56 4.81 2j4jE1 TYR 145 HB2 0.00 0.04 0.03 -0.04 3.06 3.10 2j4jE1 TYR 145 HB3 -0.00 -0.05 0.00 -0.04 2.98 2.89 2j4jE1 TYR 145 HD2 -0.00 0.09 -0.41 -0.04 7.15 6.78 2j4jE1 TYR 145 HE2 -0.01 -0.12 -0.11 -0.04 6.85 6.57 2j4jE1 GLU 146 H 0.09 0.39 0.17 -0.55 8.60 8.71 2j4jE1 GLU 146 HA 0.00 0.07 0.43 -0.75 4.29 4.04 2j4jE1 GLU 146 HB2 0.01 -0.10 0.13 -0.04 2.09 2.09 2j4jE1 GLU 146 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 2j4jE1 GLU 146 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 2j4jE1 GLU 146 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.28 2j4jE1 LYS 147 H 0.06 0.14 -0.16 -0.55 8.42 7.91 2j4jE1 LYS 147 HA 0.00 0.19 -0.01 -0.75 4.32 3.75 2j4jE1 LYS 147 HB2 -0.13 -0.11 0.20 -0.04 1.87 1.80 2j4jE1 LYS 147 HB3 -0.15 0.27 0.22 -0.04 1.79 2.10 2j4jE1 LYS 147 HG2 -0.23 -0.08 -0.22 -0.04 1.46 0.89 2j4jE1 LYS 147 HG3 -0.88 -0.03 -0.09 -0.04 1.46 0.43 2j4jE1 LYS 147 HD2 -0.48 0.04 -0.04 -0.04 1.69 1.17 2j4jE1 LYS 147 HD3 -0.25 0.01 -0.20 -0.04 1.68 1.20 2j4jE1 LYS 147 HE2 -0.46 -0.03 -0.11 -0.04 2.99 2.35 2j4jE1 LYS 147 HE3 -1.40 -0.00 -0.06 -0.04 2.99 1.49 2j4jE1 ASP 148 H 0.09 0.18 0.09 -0.55 8.40 8.21 2j4jE1 ASP 148 HA 0.05 0.10 0.18 -0.75 4.63 4.20 2j4jE1 ASP 148 HB2 0.11 0.12 0.16 -0.04 2.71 3.05 2j4jE1 ASP 148 HB3 0.20 -0.05 0.21 -0.04 2.70 3.02 2j4jE1 PRO 149 HA -0.09 0.36 0.52 -0.51 4.44 4.72 2j4jE1 PRO 149 HB2 -0.40 0.02 -0.00 -0.04 2.28 1.86 2j4jE1 PRO 149 HB3 -0.85 0.07 0.08 -0.04 2.02 1.27 2j4jE1 PRO 149 HG2 -0.22 -0.04 0.01 -0.04 2.03 1.74 2j4jE1 PRO 149 HG3 -0.62 0.02 0.02 -0.04 2.03 1.41 2j4jE1 PRO 149 HD2 -0.04 -0.01 0.15 -0.04 3.68 3.74 2j4jE1 PRO 149 HD3 -0.04 0.30 0.15 -0.04 3.65 4.02 2j4jE1 ARG 150 H -0.05 0.02 -0.24 -0.55 8.46 7.64 2j4jE1 ARG 150 HA -0.06 0.09 0.50 -0.75 4.34 4.13 2j4jE1 ARG 150 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.83 2j4jE1 ARG 150 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.69 2j4jE1 ARG 150 HG2 -0.03 0.02 -0.22 -0.04 1.67 1.40 2j4jE1 ARG 150 HG3 -0.04 0.06 -0.03 -0.04 1.67 1.62 2j4jE1 ARG 150 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 2j4jE1 ARG 150 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2j4jE1 ILE 151 H -0.01 0.16 -0.28 -0.55 8.25 7.57 2j4jE1 ILE 151 HA -0.17 0.12 0.50 -0.75 4.18 3.87 2j4jE1 ILE 151 HB -0.22 0.05 0.11 -0.04 1.89 1.80 2j4jE1 ILE 151 HG12 -0.08 0.03 -0.12 -0.04 1.49 1.27 2j4jE1 ILE 151 HG13 -0.01 -0.12 -0.01 -0.04 1.21 1.02 2j4jE1 ILE 151 HG23 -0.60 0.00 -0.06 -0.04 0.93 0.24 2j4jE1 ILE 151 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 2j4jE1 TYR 152 H 0.12 0.50 0.11 -0.55 8.29 8.47 2j4jE1 TYR 152 HA -0.02 0.12 0.70 -0.75 4.56 4.60 2j4jE1 TYR 152 HB2 -0.02 -0.03 -0.06 -0.04 3.06 2.91 2j4jE1 TYR 152 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.97 2j4jE1 TYR 152 HD2 -0.01 0.11 0.00 -0.04 7.15 7.21 2j4jE1 TYR 152 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 2j4jE1 ALA 153 H 0.05 0.13 0.16 -0.55 8.40 8.19 2j4jE1 ALA 153 HA 0.01 0.17 0.72 -0.75 4.34 4.48 2j4jE1 ALA 153 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2j4jE1 ASP 154 H 0.02 0.14 0.13 -0.55 8.40 8.14 2j4jE1 ASP 154 HA 0.04 0.03 0.31 -0.75 4.63 4.26 2j4jE1 ASP 154 HB2 0.04 0.08 -0.37 -0.04 2.71 2.41 2j4jE1 ASP 154 HB3 0.03 0.01 0.08 -0.04 2.70 2.78 2j4jE1 VAL 155 H 0.07 0.13 -0.86 -0.55 8.24 7.03 2j4jE1 VAL 155 HA 0.06 0.06 0.50 -0.75 4.13 3.99 2j4jE1 VAL 155 HB 0.13 -0.12 -0.01 -0.04 2.12 2.09 2j4jE1 VAL 155 HG13 0.01 0.02 -0.13 -0.04 0.97 0.82 2j4jE1 VAL 155 HG23 0.06 0.05 -0.19 -0.04 0.95 0.82 2j4jE1 LYS 156 H 0.07 0.09 0.16 -0.55 8.42 8.19 2j4jE1 LYS 156 HA 0.09 0.20 0.82 -0.75 4.32 4.68 2j4jE1 LYS 156 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.80 2j4jE1 LYS 156 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 2j4jE1 LYS 156 HG2 0.03 0.06 -0.06 -0.04 1.46 1.45 2j4jE1 LYS 156 HG3 0.03 -0.01 0.03 -0.04 1.46 1.46 2j4jE1 LYS 156 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2j4jE1 LYS 156 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2j4jE1 LYS 156 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2j4jE1 LYS 156 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.96 2j4jE1 LEU 157 H -0.16 0.15 0.12 -0.55 8.37 7.93 2j4jE1 LEU 157 HA -0.64 0.16 0.58 -0.75 4.35 3.70 2j4jE1 LEU 157 HB2 -0.69 -0.07 -0.08 -0.04 1.64 0.76 2j4jE1 LEU 157 HB3 -0.24 0.01 0.01 -0.04 1.64 1.38 2j4jE1 LEU 157 HG -0.38 0.09 -0.30 -0.04 1.64 1.01 2j4jE1 LEU 157 HD13 -0.25 -0.00 -0.41 -0.04 0.93 0.23 2j4jE1 LEU 157 HD23 -0.12 0.03 -0.43 -0.04 0.89 0.32 2j4jE1 ILE 158 H -0.20 0.82 0.22 -0.55 8.25 8.54 2j4jE1 ILE 158 HA -0.06 0.16 0.77 -0.75 4.18 4.30 2j4jE1 ILE 158 HB -0.05 -0.03 0.07 -0.04 1.89 1.84 2j4jE1 ILE 158 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.29 2j4jE1 ILE 158 HG13 -0.07 -0.04 -0.25 -0.04 1.21 0.81 2j4jE1 ILE 158 HG23 -0.02 -0.04 -0.10 -0.04 0.93 0.73 2j4jE1 ILE 158 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 2j4jE1 PRO 159 HA -0.04 0.24 0.66 -0.51 4.44 4.78 2j4jE1 PRO 159 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 2j4jE1 PRO 159 HB3 -0.04 0.04 0.17 -0.04 2.02 2.15 2j4jE1 PRO 159 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2j4jE1 PRO 159 HG3 -0.03 0.02 0.09 -0.04 2.03 2.08 2j4jE1 PRO 159 HD2 -0.02 0.07 0.27 -0.04 3.68 3.96 2j4jE1 PRO 159 HD3 -0.05 0.35 0.19 -0.04 3.65 4.10 2j4jE1 HIS 160 H 0.06 0.13 -0.29 -0.55 8.41 7.75 2j4jE1 HIS 160 HA -0.03 0.33 0.98 -0.75 4.63 5.15 2j4jE1 HIS 160 HB2 -0.02 0.02 -0.33 -0.04 3.26 2.89 2j4jE1 HIS 160 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.09 2j4jE1 HIS 160 HD2 -0.02 0.22 0.22 -0.04 6.97 7.34 2j4jE1 HIS 160 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 2j4jE1 LEU 161 H 0.21 0.68 0.43 -0.55 8.37 9.14 2j4jE1 LEU 161 HA -0.11 0.08 0.58 -0.75 4.35 4.15 2j4jE1 LEU 161 HB2 -0.03 -0.15 0.17 -0.04 1.64 1.60 2j4jE1 LEU 161 HB3 -0.02 0.16 -0.22 -0.04 1.64 1.52 2j4jE1 LEU 161 HG 0.01 -0.03 -0.23 -0.04 1.64 1.35 2j4jE1 LEU 161 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2j4jE1 LEU 161 HD23 0.02 0.04 -0.26 -0.04 0.89 0.65 2j4jE1 THR 162 H -0.05 0.08 0.24 -0.55 8.28 8.00 2j4jE1 THR 162 HA -0.02 0.32 1.11 -0.75 4.39 5.06 2j4jE1 THR 162 HB -0.02 0.03 0.16 -0.04 4.32 4.45 2j4jE1 THR 162 HG23 -0.07 0.05 -0.04 -0.04 1.22 1.11 2j4jE1 THR 163 H -0.01 0.50 0.30 -0.55 8.28 8.52 2j4jE1 THR 163 HA -0.01 0.10 0.41 -0.75 4.39 4.13 2j4jE1 THR 163 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2j4jE1 THR 163 HG23 -0.01 0.08 -0.09 -0.04 1.22 1.15 2j4jE1 GLN 164 H -0.02 0.11 -0.11 -0.55 8.47 7.91 2j4jE1 GLN 164 HA -0.01 0.15 0.71 -0.75 4.36 4.46 2j4jE1 GLN 164 HB2 -0.01 0.07 0.06 -0.04 2.15 2.23 2j4jE1 GLN 164 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 2j4jE1 GLN 164 HG2 -0.02 -0.11 0.06 -0.04 2.40 2.29 2j4jE1 GLN 164 HG3 -0.02 0.04 -0.12 -0.04 2.39 2.24 2j4jE1 GLN 164 HE21 -0.02 0.05 0.00 -0.04 6.97 6.97 2j4jE1 GLN 164 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2j4jE1 ASP 165 H -0.02 0.03 -0.14 -0.55 8.40 7.72 2j4jE1 ASP 165 HA -0.02 0.09 0.45 -0.75 4.63 4.40 2j4jE1 ASP 165 HB2 -0.02 0.12 0.19 -0.04 2.71 2.96 2j4jE1 ASP 165 HB3 -0.02 0.08 0.04 -0.04 2.70 2.76 2j4jE1 LEU 166 H -0.01 0.38 -0.30 -0.55 8.37 7.89 2j4jE1 LEU 166 HA -0.01 0.05 0.23 -0.75 4.35 3.87 2j4jE1 LEU 166 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.60 2j4jE1 LEU 166 HB3 -0.01 0.10 0.07 -0.04 1.64 1.76 2j4jE1 LEU 166 HG -0.00 0.02 -0.26 -0.04 1.64 1.35 2j4jE1 LEU 166 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2j4jE1 LEU 166 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 2j4jE1 ARG 167 H -0.01 0.44 -0.14 -0.55 8.46 8.20 2j4jE1 ARG 167 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2j4jE1 ARG 167 HB2 -0.01 0.05 0.18 -0.04 1.90 2.08 2j4jE1 ARG 167 HB3 -0.01 0.05 0.14 -0.04 1.80 1.94 2j4jE1 ARG 167 HG2 -0.01 0.11 -0.06 -0.04 1.67 1.67 2j4jE1 ARG 167 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.59 2j4jE1 ARG 167 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 2j4jE1 ARG 167 HD3 -0.01 -0.08 -0.00 -0.04 3.22 3.08 2j4jE1 LYS 168 H -0.01 0.60 -0.19 -0.55 8.42 8.27 2j4jE1 LYS 168 HA -0.01 0.02 0.35 -0.75 4.32 3.92 2j4jE1 LYS 168 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 2j4jE1 LYS 168 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.73 2j4jE1 LYS 168 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 2j4jE1 LYS 168 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2j4jE1 LYS 168 HD2 -0.02 -0.01 -0.11 -0.04 1.69 1.51 2j4jE1 LYS 168 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2j4jE1 LYS 168 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2j4jE1 LYS 168 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2j4jE1 ILE 169 H -0.01 0.56 -0.10 -0.55 8.25 8.15 2j4jE1 ILE 169 HA -0.01 0.03 0.44 -0.75 4.18 3.88 2j4jE1 ILE 169 HB -0.00 0.02 0.12 -0.04 1.89 1.99 2j4jE1 ILE 169 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 2j4jE1 ILE 169 HG13 -0.01 0.03 0.04 -0.04 1.21 1.23 2j4jE1 ILE 169 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2j4jE1 ILE 169 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.62 2j4jE1 LEU 170 H -0.00 0.60 -0.19 -0.55 8.37 8.23 2j4jE1 LEU 170 HA 0.01 0.08 0.74 -0.75 4.35 4.42 2j4jE1 LEU 170 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 2j4jE1 LEU 170 HB3 0.00 -0.06 -0.29 -0.04 1.64 1.25 2j4jE1 LEU 170 HG 0.00 0.10 -0.08 -0.04 1.64 1.63 2j4jE1 LEU 170 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 2j4jE1 LEU 170 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2j4jE1 GLU 171 H -0.00 0.44 -0.21 -0.55 8.60 8.28 2j4jE1 GLU 171 HA -0.00 0.02 0.21 -0.75 4.29 3.76 2j4jE1 GLU 171 HB2 0.00 0.36 0.65 -0.04 2.09 3.06 2j4jE1 GLU 171 HB3 0.00 -0.11 0.15 -0.04 1.99 1.99 2j4jE1 GLU 171 HG2 0.00 -0.07 0.04 -0.04 2.34 2.27 2j4jE1 GLU 171 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 2j4jE1 GLU 182 HA 0.01 -0.18 0.13 -0.75 4.29 3.50 2j4jE1 GLU 182 HB2 0.02 0.10 -0.04 -0.04 2.09 2.13 2j4jE1 GLU 182 HB3 0.02 -0.10 0.00 -0.04 1.99 1.87 2j4jE1 GLU 182 HG2 0.02 0.09 0.02 -0.04 2.34 2.42 2j4jE1 GLU 182 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2j4jE1 LEU 183 H 0.01 0.00 0.01 -0.55 8.37 7.85 2j4jE1 LEU 183 HA 0.01 -0.07 0.32 -0.75 4.35 3.87 2j4jE1 LEU 183 HB2 0.01 0.23 -0.10 -0.04 1.64 1.74 2j4jE1 LEU 183 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 2j4jE1 LEU 183 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 2j4jE1 LEU 183 HD13 0.03 0.03 -0.11 -0.04 0.93 0.84 2j4jE1 LEU 183 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.78 2j4jE1 LEU 184 H -0.00 0.50 0.20 -0.55 8.37 8.52 2j4jE1 LEU 184 HA -0.02 -0.06 0.57 -0.75 4.35 4.09 2j4jE1 LEU 184 HB2 -0.01 0.06 -0.00 -0.04 1.64 1.64 2j4jE1 LEU 184 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.47 2j4jE1 LEU 184 HG -0.01 -0.03 -0.30 -0.04 1.64 1.26 2j4jE1 LEU 184 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.72 2j4jE1 LEU 184 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.80 2j4jE1 ASP 185 H -0.03 -0.11 0.01 -0.55 8.40 7.73 2j4jE1 ASP 185 HA -0.01 0.39 0.77 -0.75 4.63 5.02 2j4jE1 ASP 185 HB2 -0.02 0.17 0.18 -0.04 2.71 3.00 2j4jE1 ASP 185 HB3 -0.02 0.04 0.03 -0.04 2.70 2.70 2j4jE1 PRO 186 HA -0.01 0.13 0.47 -0.51 4.44 4.51 2j4jE1 PRO 186 HB2 -0.01 0.00 0.08 -0.04 2.28 2.31 2j4jE1 PRO 186 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 2j4jE1 PRO 186 HG2 -0.01 0.09 0.09 -0.04 2.03 2.17 2j4jE1 PRO 186 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 2j4jE1 PRO 186 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 2j4jE1 PRO 186 HD3 -0.01 0.23 0.22 -0.04 3.65 4.05 2j4jE1 LEU 187 H -0.02 0.11 -0.11 -0.55 8.37 7.80 2j4jE1 LEU 187 HA -0.02 0.16 0.47 -0.75 4.35 4.21 2j4jE1 LEU 187 HB2 -0.02 0.11 0.08 -0.04 1.64 1.77 2j4jE1 LEU 187 HB3 -0.03 -0.17 0.07 -0.04 1.64 1.47 2j4jE1 LEU 187 HG -0.03 0.00 -0.27 -0.04 1.64 1.30 2j4jE1 LEU 187 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 2j4jE1 LEU 187 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2j4jE1 ALA 188 H -0.03 -0.04 -0.27 -0.55 8.40 7.51 2j4jE1 ALA 188 HA -0.05 0.09 0.42 -0.75 4.34 4.06 2j4jE1 ALA 188 HB3 -0.04 0.01 -0.13 -0.04 1.41 1.20 2j4jE1 ILE 189 H -0.02 0.41 -0.25 -0.55 8.25 7.84 2j4jE1 ILE 189 HA -0.02 0.05 0.34 -0.75 4.18 3.79 2j4jE1 ILE 189 HB -0.01 0.07 0.08 -0.04 1.89 1.98 2j4jE1 ILE 189 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 2j4jE1 ILE 189 HG13 -0.02 -0.05 -0.13 -0.04 1.21 0.98 2j4jE1 ILE 189 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2j4jE1 ILE 189 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 2j4jE1 LYS 190 H -0.02 0.54 -0.08 -0.55 8.42 8.31 2j4jE1 LYS 190 HA -0.01 0.02 0.42 -0.75 4.32 3.99 2j4jE1 LYS 190 HB2 -0.01 0.01 0.12 -0.04 1.87 1.94 2j4jE1 LYS 190 HB3 -0.02 0.04 0.18 -0.04 1.79 1.95 2j4jE1 LYS 190 HG2 -0.01 0.02 -0.34 -0.04 1.46 1.09 2j4jE1 LYS 190 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 2j4jE1 LYS 190 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2j4jE1 LYS 190 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2j4jE1 LYS 190 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2j4jE1 LYS 190 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2j4jE1 ILE 191 H -0.02 0.48 -0.23 -0.55 8.25 7.93 2j4jE1 ILE 191 HA -0.02 0.06 0.45 -0.75 4.18 3.92 2j4jE1 ILE 191 HB -0.04 0.04 0.06 -0.04 1.89 1.91 2j4jE1 ILE 191 HG12 -0.03 0.17 0.04 -0.04 1.49 1.63 2j4jE1 ILE 191 HG13 -0.03 -0.09 -0.10 -0.04 1.21 0.95 2j4jE1 ILE 191 HG23 -0.04 0.00 -0.35 -0.04 0.93 0.49 2j4jE1 ILE 191 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 2j4jE1 VAL 192 H -0.03 0.50 -0.05 -0.55 8.24 8.11 2j4jE1 VAL 192 HA -0.03 0.10 0.39 -0.75 4.13 3.83 2j4jE1 VAL 192 HB -0.02 0.26 0.10 -0.04 2.12 2.42 2j4jE1 VAL 192 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.88 2j4jE1 VAL 192 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.85 2j4jE1 GLU 193 H -0.02 0.53 -0.25 -0.55 8.60 8.32 2j4jE1 GLU 193 HA -0.01 -0.03 0.52 -0.75 4.29 4.02 2j4jE1 GLU 193 HB2 -0.01 0.12 0.17 -0.04 2.09 2.33 2j4jE1 GLU 193 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2j4jE1 GLU 193 HG2 -0.01 -0.27 0.07 -0.04 2.34 2.09 2j4jE1 GLU 193 HG3 -0.01 0.14 0.06 -0.04 2.34 2.49 2j4jE1 ARG 194 H -0.01 0.54 -0.02 -0.55 8.46 8.41 2j4jE1 ARG 194 HA -0.01 0.03 0.40 -0.75 4.34 4.01 2j4jE1 ARG 194 HB2 -0.01 -0.05 0.09 -0.04 1.90 1.89 2j4jE1 ARG 194 HB3 -0.01 0.00 0.15 -0.04 1.80 1.90 2j4jE1 ARG 194 HG2 -0.02 0.10 0.18 -0.04 1.67 1.89 2j4jE1 ARG 194 HG3 -0.01 0.04 -0.25 -0.04 1.67 1.41 2j4jE1 ARG 194 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2j4jE1 ARG 194 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2j4jE1 SER 195 H -0.01 0.38 -0.27 -0.55 8.46 8.01 2j4jE1 SER 195 HA -0.01 0.18 0.90 -0.75 4.49 4.81 2j4jE1 SER 195 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 2j4jE1 SER 195 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 2j4jE1 LYS 196 H -0.01 0.16 -0.34 -0.55 8.42 7.68 2j4jE1 LYS 196 HA -0.00 -0.03 0.35 -0.75 4.32 3.88 2j4jE1 LYS 196 HB2 0.00 0.16 -0.10 -0.04 1.87 1.89 2j4jE1 LYS 196 HB3 0.00 -0.07 0.15 -0.04 1.79 1.83 2j4jE1 LYS 196 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2j4jE1 LYS 196 HG3 -0.00 0.03 -0.34 -0.04 1.46 1.11 2j4jE1 LYS 196 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 2j4jE1 LYS 196 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2j4jE1 LYS 196 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2j4jE1 LYS 196 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 2j4jE1 ILE 197 H -0.01 0.39 0.15 -0.55 8.25 8.22 2j4jE1 ILE 197 HA -0.00 0.29 0.77 -0.75 4.18 4.48 2j4jE1 ILE 197 HB -0.02 -0.22 0.03 -0.04 1.89 1.64 2j4jE1 ILE 197 HG12 -0.02 0.34 -0.16 -0.04 1.49 1.61 2j4jE1 ILE 197 HG13 -0.02 -0.01 -0.44 -0.04 1.21 0.70 2j4jE1 ILE 197 HG23 -0.03 -0.00 -0.41 -0.04 0.93 0.45 2j4jE1 ILE 197 HD13 -0.04 -0.07 -0.22 -0.04 0.88 0.51 2j4jE1 ARG 198 H 0.00 0.72 0.42 -0.55 8.46 9.04 2j4jE1 ARG 198 HA 0.01 0.13 0.80 -0.75 4.34 4.52 2j4jE1 ARG 198 HB2 0.00 -0.02 0.16 -0.04 1.90 2.00 2j4jE1 ARG 198 HB3 0.01 -0.04 0.06 -0.04 1.80 1.78 2j4jE1 ARG 198 HG2 0.02 -0.05 0.05 -0.04 1.67 1.64 2j4jE1 ARG 198 HG3 0.01 0.16 0.16 -0.04 1.67 1.96 2j4jE1 ARG 198 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 2j4jE1 ARG 198 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2j4jE1 VAL 199 H -0.00 0.55 0.36 -0.55 8.24 8.60 2j4jE1 VAL 199 HA -0.02 0.36 1.10 -0.75 4.13 4.82 2j4jE1 VAL 199 HB -0.01 -0.08 0.10 -0.04 2.12 2.10 2j4jE1 VAL 199 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 2j4jE1 VAL 199 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.71 2j4jE1 ILE 200 H -0.03 0.62 0.35 -0.55 8.25 8.65 2j4jE1 ILE 200 HA -0.02 0.32 1.12 -0.75 4.18 4.85 2j4jE1 ILE 200 HB -0.04 -0.08 0.10 -0.04 1.89 1.83 2j4jE1 ILE 200 HG12 -0.04 0.04 -0.09 -0.04 1.49 1.36 2j4jE1 ILE 200 HG13 -0.03 -0.07 -0.28 -0.04 1.21 0.79 2j4jE1 ILE 200 HG23 -0.03 -0.00 -0.26 -0.04 0.93 0.60 2j4jE1 ILE 200 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.70 2j4jE1 VAL 201 H -0.02 0.70 0.32 -0.55 8.24 8.70 2j4jE1 VAL 201 HA -0.01 0.21 1.02 -0.75 4.13 4.60 2j4jE1 VAL 201 HB -0.00 -0.09 0.12 -0.04 2.12 2.11 2j4jE1 VAL 201 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 2j4jE1 VAL 201 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 2j4jE1 MET 202 H -0.00 0.65 0.36 -0.55 8.47 8.93 2j4jE1 MET 202 HA -0.01 0.35 0.83 -0.75 4.52 4.93 2j4jE1 MET 202 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 2j4jE1 MET 202 HB3 -0.02 0.05 -0.29 -0.04 2.03 1.73 2j4jE1 MET 202 HG2 -0.01 0.03 -0.28 -0.04 2.63 2.33 2j4jE1 MET 202 HG3 0.01 -0.17 -0.44 -0.04 2.56 1.92 2j4jE1 MET 202 HE3 -0.03 0.01 -0.19 -0.04 2.10 1.85 2j4jE1 ASN 203 H -0.02 0.22 0.16 -0.55 8.53 8.35 2j4jE1 ASN 203 HA -0.15 0.24 0.75 -0.75 4.76 4.86 2j4jE1 ASN 203 HB2 -0.04 0.06 -0.08 -0.04 2.88 2.77 2j4jE1 ASN 203 HB3 -0.05 -0.11 0.05 -0.04 2.79 2.64 2j4jE1 ASN 203 HD21 -0.12 0.08 -0.19 -0.04 7.03 6.76 2j4jE1 ASN 203 HD22 -0.05 -0.01 -0.24 -0.04 7.74 7.40 2j4jE1 TYR 204 H -0.38 0.62 0.22 -0.55 8.29 8.19 2j4jE1 TYR 204 HA 0.02 0.16 0.44 -0.75 4.56 4.42 2j4jE1 TYR 204 HB2 0.18 0.04 0.01 -0.04 3.06 3.25 2j4jE1 TYR 204 HB3 0.03 0.04 -0.09 -0.04 2.98 2.91 2j4jE1 TYR 204 HD2 0.08 0.10 -0.25 -0.04 7.15 7.03 2j4jE1 TYR 204 HE2 0.02 -0.08 -0.14 -0.04 6.85 6.61 2j4jE1 ARG 205 H -0.07 0.09 -0.21 -0.55 8.46 7.72 2j4jE1 ARG 205 HA 0.14 0.06 0.41 -0.75 4.34 4.19 2j4jE1 ARG 205 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.78 2j4jE1 ARG 205 HB3 0.02 0.05 -0.03 -0.04 1.80 1.81 2j4jE1 ARG 205 HG2 -0.09 -0.09 0.01 -0.04 1.67 1.46 2j4jE1 ARG 205 HG3 -0.03 0.06 -0.03 -0.04 1.67 1.63 2j4jE1 ARG 205 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 2j4jE1 ARG 205 HD3 0.08 -0.00 0.01 -0.04 3.22 3.26 2j4jE1 LYS 206 H 0.02 0.30 -0.51 -0.55 8.42 7.67 2j4jE1 LYS 206 HA 0.02 0.09 0.45 -0.75 4.32 4.13 2j4jE1 LYS 206 HB2 0.00 0.18 0.04 -0.04 1.87 2.06 2j4jE1 LYS 206 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2j4jE1 LYS 206 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 2j4jE1 LYS 206 HG3 -0.01 -0.11 -0.02 -0.04 1.46 1.28 2j4jE1 LYS 206 HD2 -0.01 0.16 0.08 -0.04 1.69 1.88 2j4jE1 LYS 206 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 2j4jE1 LYS 206 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.98 2j4jE1 LYS 206 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2j4jE1 LEU 207 H 0.08 0.49 -0.69 -0.55 8.37 7.70 2j4jE1 LEU 207 HA 0.02 0.04 0.32 -0.75 4.35 3.98 2j4jE1 LEU 207 HB2 0.10 0.09 0.01 -0.04 1.64 1.80 2j4jE1 LEU 207 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 2j4jE1 LEU 207 HG 0.09 -0.05 0.06 -0.04 1.64 1.70 2j4jE1 LEU 207 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2j4jE1 LEU 207 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2j4jE1 ASN 208 H 0.04 0.16 -0.36 -0.55 8.53 7.82 2j4jE1 ASN 208 HA 0.02 0.12 0.49 -0.75 4.76 4.64 2j4jE1 ASN 208 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 2j4jE1 ASN 208 HB3 0.03 0.00 0.07 -0.04 2.79 2.85 2j4jE1 ASN 208 HD21 0.02 0.02 0.06 -0.04 7.03 7.10 2j4jE1 ASN 208 HD22 0.03 -0.02 0.08 -0.04 7.74 7.78 2j4jE1 ARG 209 H 0.01 0.29 -0.18 -0.55 8.46 8.03 2j4jE1 ARG 209 HA 0.01 0.16 0.72 -0.75 4.34 4.47 2j4jE1 ARG 209 HB2 0.00 0.08 0.08 -0.04 1.90 2.02 2j4jE1 ARG 209 HB3 0.00 -0.08 0.16 -0.04 1.80 1.84 2j4jE1 ARG 209 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.56 2j4jE1 ARG 209 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 2j4jE1 ARG 209 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 2j4jE1 ARG 209 HD3 0.01 0.06 -0.09 -0.04 3.22 3.16 2j4jE1 ILE 210 H 0.00 0.46 -0.66 -0.55 8.25 7.50 2j4jE1 ILE 210 HA -0.02 -0.00 0.27 -0.75 4.18 3.67 2j4jE1 ILE 210 HB -0.02 0.10 0.11 -0.04 1.89 2.04 2j4jE1 ILE 210 HG12 -0.08 0.04 -0.08 -0.04 1.49 1.33 2j4jE1 ILE 210 HG13 -0.11 0.02 -0.21 -0.04 1.21 0.87 2j4jE1 ILE 210 HG23 -0.01 0.06 -0.01 -0.04 0.93 0.92 2j4jE1 ILE 210 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.70 2j4jE1 ILE 211 H 0.00 0.17 -0.29 -0.55 8.25 7.58 2j4jE1 ILE 211 HA 0.01 0.15 0.47 -0.75 4.18 4.05 2j4jE1 ILE 211 HB 0.03 -0.05 0.02 -0.04 1.89 1.85 2j4jE1 ILE 211 HG12 0.03 -0.05 -0.05 -0.04 1.49 1.38 2j4jE1 ILE 211 HG13 0.05 0.05 -0.05 -0.04 1.21 1.23 2j4jE1 ILE 211 HG23 0.06 0.02 -0.13 -0.04 0.93 0.83 2j4jE1 ILE 211 HD13 0.10 0.03 -0.11 -0.04 0.88 0.86 2j4jE1 ASP 212 H 0.01 0.07 -0.19 -0.55 8.40 7.73 2j4jE1 ASP 212 HA 0.01 0.07 0.45 -0.75 4.63 4.41 2j4jE1 ASP 212 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 2j4jE1 ASP 212 HB3 0.00 0.04 -0.13 -0.04 2.70 2.57 2j4jE1 ILE 213 H -0.01 0.81 -0.12 -0.55 8.25 8.39 2j4jE1 ILE 213 HA -0.02 -0.07 0.30 -0.75 4.18 3.64 2j4jE1 ILE 213 HB -0.02 0.06 -0.01 -0.04 1.89 1.87 2j4jE1 ILE 213 HG12 -0.02 0.08 -0.22 -0.04 1.49 1.29 2j4jE1 ILE 213 HG13 -0.01 -0.08 -0.15 -0.04 1.21 0.93 2j4jE1 ILE 213 HG23 -0.03 0.00 -0.28 -0.04 0.93 0.58 2j4jE1 ILE 213 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.61 2j4jE1 LEU 214 H -0.02 0.52 -0.25 -0.55 8.37 8.08 2j4jE1 LEU 214 HA -0.02 0.01 0.38 -0.75 4.35 3.96 2j4jE1 LEU 214 HB2 0.00 0.11 0.11 -0.04 1.64 1.82 2j4jE1 LEU 214 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 2j4jE1 LEU 214 HG -0.09 0.12 0.04 -0.04 1.64 1.67 2j4jE1 LEU 214 HD13 -0.33 -0.02 -0.09 -0.04 0.93 0.45 2j4jE1 LEU 214 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.65 2j4jE1 LYS 215 H 0.01 0.35 -0.28 -0.55 8.42 7.95 2j4jE1 LYS 215 HA 0.02 0.09 0.63 -0.75 4.32 4.30 2j4jE1 LYS 215 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 2j4jE1 LYS 215 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 2j4jE1 LYS 215 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 2j4jE1 LYS 215 HG3 0.04 0.02 -0.03 -0.04 1.46 1.46 2j4jE1 LYS 215 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2j4jE1 LYS 215 HD3 0.04 0.15 -0.09 -0.04 1.68 1.73 2j4jE1 LYS 215 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2j4jE1 LYS 215 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.89 2j4jE1 GLY 216 H -0.01 0.27 -0.42 -0.55 8.43 7.72 2j4jE1 GLY 216 HA2 -0.04 0.06 0.28 -0.51 4.01 3.80 2j4jE1 GLY 216 HA3 -0.03 0.10 0.72 -0.51 4.01 4.28 2j4jE1 GLU 217 H -0.01 0.54 0.07 -0.55 8.60 8.66 2j4jE1 GLU 217 HA -0.01 0.17 0.65 -0.75 4.29 4.34 2j4jE1 GLU 217 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 2j4jE1 GLU 217 HB3 -0.00 -0.06 0.11 -0.04 1.99 1.99 2j4jE1 GLU 217 HG2 -0.01 0.03 -0.24 -0.04 2.34 2.08 2j4jE1 GLU 217 HG3 -0.01 0.02 -0.65 -0.04 2.34 1.66 2j4jE1 GLU 218 H -0.02 0.32 -0.19 -0.55 8.60 8.17 2j4jE1 GLU 218 HA -0.01 0.08 0.54 -0.75 4.29 4.15 2j4jE1 GLU 218 HB2 -0.01 0.05 -0.31 -0.04 2.09 1.78 2j4jE1 GLU 218 HB3 -0.01 -0.01 -0.23 -0.04 1.99 1.70 2j4jE1 GLU 218 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 2j4jE1 GLU 218 HG3 -0.01 0.13 -0.01 -0.04 2.34 2.42 2j4jE1 VAL 219 H -0.01 0.06 0.10 -0.55 8.24 7.84 2j4jE1 VAL 219 HA -0.03 0.09 0.49 -0.75 4.13 3.93 2j4jE1 VAL 219 HB -0.01 -0.08 0.15 -0.04 2.12 2.15 2j4jE1 VAL 219 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 2j4jE1 VAL 219 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 2j4jE1 SER 220 H -0.04 0.32 0.33 -0.55 8.46 8.53 2j4jE1 SER 220 HA -0.03 0.26 0.66 -0.75 4.49 4.63 2j4jE1 SER 220 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 2j4jE1 SER 220 HB3 -0.03 0.01 -0.31 -0.04 3.93 3.56 2j4jE1 SER 221 H -0.03 0.61 0.41 -0.55 8.46 8.90 2j4jE1 SER 221 HA -0.04 0.33 0.97 -0.75 4.49 5.00 2j4jE1 SER 221 HB2 -0.02 -0.17 0.19 -0.04 3.95 3.91 2j4jE1 SER 221 HB3 -0.02 0.15 0.03 -0.04 3.93 4.05 2j4jE1 ILE 222 H -0.02 0.69 0.28 -0.55 8.25 8.64 2j4jE1 ILE 222 HA -0.02 0.18 0.97 -0.75 4.18 4.56 2j4jE1 ILE 222 HB -0.25 -0.00 0.23 -0.04 1.89 1.82 2j4jE1 ILE 222 HG12 -0.07 0.01 -0.05 -0.04 1.49 1.34 2j4jE1 ILE 222 HG13 -0.09 -0.06 -0.17 -0.04 1.21 0.85 2j4jE1 ILE 222 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2j4jE1 ILE 222 HD13 -0.14 0.02 -0.01 -0.04 0.88 0.70 2j4jE1 ILE 223 H 0.02 0.86 0.36 -0.55 8.25 8.94 2j4jE1 ILE 223 HA 0.07 0.24 0.88 -0.75 4.18 4.60 2j4jE1 ILE 223 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 2j4jE1 ILE 223 HG12 0.01 -0.02 -0.23 -0.04 1.49 1.21 2j4jE1 ILE 223 HG13 0.01 0.02 -0.38 -0.04 1.21 0.83 2j4jE1 ILE 223 HG23 0.01 -0.02 -0.39 -0.04 0.93 0.49 2j4jE1 ILE 223 HD13 -0.00 -0.03 -0.16 -0.04 0.88 0.65 2j4jE1 GLU 224 H 0.06 0.63 0.43 -0.55 8.60 9.17 2j4jE1 GLU 224 HA 0.04 0.21 0.68 -0.75 4.29 4.48 2j4jE1 GLU 224 HB2 0.01 -0.15 0.07 -0.04 2.09 1.98 2j4jE1 GLU 224 HB3 0.04 0.12 0.03 -0.04 1.99 2.14 2j4jE1 GLU 224 HG2 0.28 0.04 -0.01 -0.04 2.34 2.61 2j4jE1 GLU 224 HG3 0.17 -0.03 -0.03 -0.04 2.34 2.41 2j4jE1 PRO 225 HA -0.00 -0.12 0.63 -0.51 4.44 4.43 2j4jE1 PRO 225 HB2 -0.00 0.06 0.04 -0.04 2.28 2.33 2j4jE1 PRO 225 HB3 -0.00 0.17 -0.05 -0.04 2.02 2.10 2j4jE1 PRO 225 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2j4jE1 PRO 225 HG3 0.00 0.11 -0.42 -0.04 2.03 1.68 2j4jE1 PRO 225 HD2 0.02 0.08 0.17 -0.04 3.68 3.90 2j4jE1 PRO 225 HD3 0.01 0.23 0.08 -0.04 3.65 3.93 2j4jE1 VAL 226 H -0.01 -0.01 0.14 -0.55 8.24 7.82 2j4jE1 VAL 226 HA -0.01 0.34 0.64 -0.75 4.13 4.35 2j4jE1 VAL 226 HB -0.01 0.06 0.07 -0.04 2.12 2.20 2j4jE1 VAL 226 HG13 -0.02 0.03 -0.23 -0.04 0.97 0.71 2j4jE1 VAL 226 HG23 -0.02 -0.04 0.09 -0.04 0.95 0.94