============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 13 1.040 5.347 -27.505 -12.984 -99.200 -91.000 TRP6 13 1.020 4.885 -27.809 -10.677 -99.200 -91.000 PHE 17 1.000 -4.720 -23.890 -12.984 -99.200 -91.000 HIS 21 0.900 -7.766 -24.908 -9.912 -99.200 -91.000 PHE 23 1.000 -5.897 -34.388 -5.133 -99.200 -91.000 HIS 24 0.900 -9.537 -24.590 -3.464 -99.200 -91.000 TRP 25 1.040 -12.866 -26.491 -6.966 -99.200 -91.000 TRP6 25 1.020 -12.533 -26.894 -9.273 -99.200 -91.000 TYR 26 0.840 -15.056 -33.344 -6.348 -99.200 -91.000 PHE 32 1.000 -13.416 -27.347 3.349 -99.200 -91.000 PHE 33 1.000 -13.334 -24.135 7.250 -99.200 -91.000 HIS 36 0.900 -11.277 -24.632 0.002 -99.200 -91.000 PHE 39 1.000 -5.068 -30.320 -1.311 -99.200 -91.000 TYR 43 0.840 -5.827 -23.378 -7.026 -99.200 -91.000 HIS 49 0.900 6.622 -23.771 -10.198 -99.200 -91.000 TYR 71 0.840 -0.616 -28.131 -21.668 -99.200 -91.000 TYR 82 0.840 -13.750 -37.054 -10.344 -99.200 -91.000 TYR 97 0.840 4.249 -30.762 -5.167 -99.200 -91.000 TYR 127 0.840 15.725 -31.479 -6.620 -99.200 -91.000 HIS 133 0.900 5.262 -26.510 -1.361 -99.200 -91.000 TRP 135 1.040 9.801 -30.758 6.584 -99.200 -91.000 TRP6 135 1.020 9.937 -28.408 6.736 -99.200 -91.000 PHE 140 1.000 -1.804 -32.754 7.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ji5A1 GLN 4 HA 0.01 0.06 0.18 -0.75 4.36 3.86 1ji5A1 GLN 4 HB2 0.01 0.08 0.05 -0.04 2.15 2.24 1ji5A1 GLN 4 HB3 0.01 -0.31 0.01 -0.04 2.02 1.69 1ji5A1 GLN 4 HG2 0.01 0.09 0.07 -0.04 2.40 2.52 1ji5A1 GLN 4 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1ji5A1 GLN 4 HE21 0.01 0.10 0.08 -0.04 6.97 7.11 1ji5A1 GLN 4 HE22 0.01 0.07 0.06 -0.04 7.69 7.78 1ji5A1 VAL 5 H 0.01 0.21 0.14 -0.55 8.24 8.05 1ji5A1 VAL 5 HA 0.02 0.14 0.54 -0.75 4.13 4.08 1ji5A1 VAL 5 HB 0.02 0.03 0.09 -0.04 2.12 2.22 1ji5A1 VAL 5 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 1ji5A1 VAL 5 HG23 0.01 0.04 0.01 -0.04 0.95 0.97 1ji5A1 ILE 6 H 0.02 0.15 -0.00 -0.55 8.25 7.86 1ji5A1 ILE 6 HA 0.03 0.04 0.33 -0.75 4.18 3.83 1ji5A1 ILE 6 HB 0.02 0.05 0.01 -0.04 1.89 1.92 1ji5A1 ILE 6 HG12 0.02 0.01 0.04 -0.04 1.49 1.52 1ji5A1 ILE 6 HG13 0.01 -0.08 0.10 -0.04 1.21 1.20 1ji5A1 ILE 6 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.82 1ji5A1 ILE 6 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1ji5A1 GLU 7 H 0.02 0.20 -0.68 -0.55 8.60 7.58 1ji5A1 GLU 7 HA 0.03 0.06 0.43 -0.75 4.29 4.05 1ji5A1 GLU 7 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 1ji5A1 GLU 7 HB3 0.02 0.09 -0.06 -0.04 1.99 1.99 1ji5A1 GLU 7 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1ji5A1 GLU 7 HG3 0.02 0.01 -0.01 -0.04 2.34 2.31 1ji5A1 VAL 8 H 0.02 0.28 -0.17 -0.55 8.24 7.82 1ji5A1 VAL 8 HA 0.02 0.07 0.43 -0.75 4.13 3.90 1ji5A1 VAL 8 HB 0.03 0.07 0.23 -0.04 2.12 2.40 1ji5A1 VAL 8 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.92 1ji5A1 VAL 8 HG23 0.02 0.05 0.12 -0.04 0.95 1.10 1ji5A1 LEU 9 H 0.04 0.59 -0.05 -0.55 8.37 8.40 1ji5A1 LEU 9 HA 0.07 0.01 0.37 -0.75 4.35 4.04 1ji5A1 LEU 9 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 1ji5A1 LEU 9 HB3 0.05 -0.00 -0.07 -0.04 1.64 1.58 1ji5A1 LEU 9 HG 0.05 -0.02 0.02 -0.04 1.64 1.65 1ji5A1 LEU 9 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1ji5A1 LEU 9 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1ji5A1 ASN 10 H 0.05 0.67 -0.17 -0.55 8.53 8.53 1ji5A1 ASN 10 HA 0.08 -0.04 0.43 -0.75 4.76 4.48 1ji5A1 ASN 10 HB2 0.04 0.16 0.18 -0.04 2.88 3.22 1ji5A1 ASN 10 HB3 0.06 -0.04 0.02 -0.04 2.79 2.80 1ji5A1 ASN 10 HD21 0.03 0.07 -0.09 -0.04 7.03 7.01 1ji5A1 ASN 10 HD22 0.03 0.06 -0.11 -0.04 7.74 7.68 1ji5A1 LYS 11 H 0.04 0.51 -0.41 -0.55 8.42 8.01 1ji5A1 LYS 11 HA 0.04 0.05 0.50 -0.75 4.32 4.15 1ji5A1 LYS 11 HB2 0.02 0.10 0.13 -0.04 1.87 2.08 1ji5A1 LYS 11 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 1ji5A1 LYS 11 HG2 -0.03 -0.18 0.02 -0.04 1.46 1.23 1ji5A1 LYS 11 HG3 0.00 0.14 0.03 -0.04 1.46 1.58 1ji5A1 LYS 11 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1ji5A1 LYS 11 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1ji5A1 LYS 11 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1ji5A1 LYS 11 HE3 -0.06 -0.12 0.02 -0.04 2.99 2.79 1ji5A1 GLN 12 H 0.05 0.45 -0.14 -0.55 8.47 8.29 1ji5A1 GLN 12 HA -0.03 -0.01 0.43 -0.75 4.36 3.99 1ji5A1 GLN 12 HB2 0.12 0.24 0.28 -0.04 2.15 2.75 1ji5A1 GLN 12 HB3 0.30 -0.07 -0.03 -0.04 2.02 2.17 1ji5A1 GLN 12 HG2 0.05 0.10 0.01 -0.04 2.40 2.52 1ji5A1 GLN 12 HG3 0.12 -0.05 -0.02 -0.04 2.39 2.40 1ji5A1 GLN 12 HE21 -0.18 -0.01 -0.01 -0.04 6.97 6.73 1ji5A1 GLN 12 HE22 -0.07 0.02 -0.05 -0.04 7.69 7.55 1ji5A1 VAL 13 H 0.11 0.61 -0.09 -0.55 8.24 8.32 1ji5A1 VAL 13 HA 0.14 -0.01 0.30 -0.75 4.13 3.81 1ji5A1 VAL 13 HB 0.15 0.11 0.17 -0.04 2.12 2.50 1ji5A1 VAL 13 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 1ji5A1 VAL 13 HG23 0.10 0.07 -0.00 -0.04 0.95 1.08 1ji5A1 ALA 14 H 0.08 0.53 -0.20 -0.55 8.40 8.26 1ji5A1 ALA 14 HA -0.30 -0.05 0.39 -0.75 4.34 3.64 1ji5A1 ALA 14 HB3 0.14 0.05 0.14 -0.04 1.41 1.70 1ji5A1 ASP 15 H -0.07 0.84 -0.05 -0.55 8.40 8.57 1ji5A1 ASP 15 HA -0.14 -0.08 0.45 -0.75 4.63 4.10 1ji5A1 ASP 15 HB2 -0.35 0.11 0.23 -0.04 2.71 2.67 1ji5A1 ASP 15 HB3 -0.43 -0.07 0.03 -0.04 2.70 2.19 1ji5A1 TRP 16 H -0.04 0.88 -0.01 -0.55 7.97 8.26 1ji5A1 TRP 16 HA 0.01 -0.06 0.38 -0.75 4.62 4.20 1ji5A1 TRP 16 HB2 -0.04 0.15 0.10 -0.04 3.23 3.39 1ji5A1 TRP 16 HB3 0.02 -0.01 0.00 -0.04 3.23 3.20 1ji5A1 TRP 16 HD1 -0.03 0.01 -0.19 -0.04 7.22 6.98 1ji5A1 TRP 16 HE1 -0.18 -0.02 -0.02 -0.04 10.20 9.93 1ji5A1 TRP 16 HE3 0.11 -0.06 0.07 -0.04 7.59 7.67 1ji5A1 TRP 16 HZ2 -0.38 0.00 -0.03 -0.04 7.44 6.99 1ji5A1 TRP 16 HZ3 0.16 0.00 -0.03 -0.04 7.13 7.23 1ji5A1 TRP 16 HH2 -0.30 0.00 -0.03 -0.04 7.19 6.83 1ji5A1 SER 17 H -0.09 0.65 -0.24 -0.55 8.46 8.24 1ji5A1 SER 17 HA -0.09 -0.02 0.38 -0.75 4.49 4.01 1ji5A1 SER 17 HB2 -0.68 0.16 0.18 -0.04 3.95 3.58 1ji5A1 SER 17 HB3 -0.47 -0.11 0.02 -0.04 3.93 3.32 1ji5A1 VAL 18 H -0.09 0.60 -0.12 -0.55 8.24 8.09 1ji5A1 VAL 18 HA -0.01 -0.01 0.43 -0.75 4.13 3.78 1ji5A1 VAL 18 HB -0.08 0.08 0.16 -0.04 2.12 2.24 1ji5A1 VAL 18 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.71 1ji5A1 VAL 18 HG23 -0.03 0.12 0.02 -0.04 0.95 1.01 1ji5A1 LEU 19 H -0.02 0.70 0.00 -0.55 8.37 8.50 1ji5A1 LEU 19 HA -0.08 -0.06 0.32 -0.75 4.35 3.78 1ji5A1 LEU 19 HB2 0.19 0.12 0.17 -0.04 1.64 2.08 1ji5A1 LEU 19 HB3 0.29 -0.02 -0.06 -0.04 1.64 1.80 1ji5A1 LEU 19 HG 0.09 -0.01 -0.04 -0.04 1.64 1.64 1ji5A1 LEU 19 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 1ji5A1 LEU 19 HD23 -0.52 0.03 -0.13 -0.04 0.89 0.23 1ji5A1 PHE 20 H 0.27 0.69 -0.26 -0.55 8.34 8.48 1ji5A1 PHE 20 HA 0.10 -0.04 0.39 -0.75 4.62 4.31 1ji5A1 PHE 20 HB2 0.05 0.03 0.10 -0.04 3.15 3.28 1ji5A1 PHE 20 HB3 -0.05 0.25 0.19 -0.04 3.06 3.41 1ji5A1 PHE 20 HD2 -0.06 0.04 -0.02 -0.04 7.28 7.20 1ji5A1 PHE 20 HE2 -0.11 -0.00 -0.02 -0.04 7.38 7.21 1ji5A1 PHE 20 HZ -0.06 -0.01 -0.02 -0.04 7.32 7.19 1ji5A1 THR 21 H 0.09 0.46 -0.09 -0.55 8.28 8.19 1ji5A1 THR 21 HA -0.33 0.03 0.48 -0.75 4.39 3.81 1ji5A1 THR 21 HB -0.04 0.07 0.17 -0.04 4.32 4.48 1ji5A1 THR 21 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1ji5A1 LYS 22 H -0.14 0.74 0.03 -0.55 8.42 8.49 1ji5A1 LYS 22 HA -0.34 -0.01 0.40 -0.75 4.32 3.62 1ji5A1 LYS 22 HB2 -0.23 0.03 0.03 -0.04 1.87 1.67 1ji5A1 LYS 22 HB3 -0.33 0.06 0.07 -0.04 1.79 1.55 1ji5A1 LYS 22 HG2 -1.03 -0.01 -0.09 -0.04 1.46 0.30 1ji5A1 LYS 22 HG3 -0.45 0.03 0.01 -0.04 1.46 1.01 1ji5A1 LYS 22 HD2 -0.19 -0.09 -0.07 -0.04 1.69 1.30 1ji5A1 LYS 22 HD3 -0.27 0.00 -0.09 -0.04 1.68 1.29 1ji5A1 LYS 22 HE2 -0.20 0.00 -0.09 -0.04 2.99 2.66 1ji5A1 LYS 22 HE3 -0.10 0.16 -0.08 -0.04 2.99 2.92 1ji5A1 LEU 23 H -0.25 0.82 -0.19 -0.55 8.37 8.20 1ji5A1 LEU 23 HA -0.50 -0.01 0.48 -0.75 4.35 3.57 1ji5A1 LEU 23 HB2 -0.05 0.18 0.10 -0.04 1.64 1.83 1ji5A1 LEU 23 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 1ji5A1 LEU 23 HG -0.13 0.04 -0.01 -0.04 1.64 1.51 1ji5A1 LEU 23 HD13 0.18 -0.04 -0.33 -0.04 0.93 0.69 1ji5A1 LEU 23 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 1ji5A1 HIS 24 H -0.34 0.41 -0.21 -0.55 8.41 7.72 1ji5A1 HIS 24 HA -0.83 0.04 0.49 -0.75 4.63 3.57 1ji5A1 HIS 24 HB2 -0.85 0.19 0.28 -0.04 3.26 2.85 1ji5A1 HIS 24 HB3 -2.21 -0.06 -0.02 -0.04 3.20 0.87 1ji5A1 HIS 24 HD2 -0.50 -0.02 0.01 -0.04 6.97 6.41 1ji5A1 HIS 24 HE1 -2.33 -0.02 -0.03 -0.04 7.75 5.32 1ji5A1 ASN 25 H -0.33 0.56 -0.06 -0.55 8.53 8.15 1ji5A1 ASN 25 HA 0.31 0.00 0.40 -0.75 4.76 4.72 1ji5A1 ASN 25 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.92 1ji5A1 ASN 25 HB3 -0.15 0.21 0.20 -0.04 2.79 3.01 1ji5A1 ASN 25 HD21 -0.56 -0.04 -0.10 -0.04 7.03 6.30 1ji5A1 ASN 25 HD22 0.00 -0.05 -0.03 -0.04 7.74 7.62 1ji5A1 PHE 26 H -0.16 0.52 -0.10 -0.55 8.34 8.05 1ji5A1 PHE 26 HA -0.13 0.01 0.35 -0.75 4.62 4.10 1ji5A1 PHE 26 HB2 -1.00 0.08 0.12 -0.04 3.15 2.31 1ji5A1 PHE 26 HB3 -1.63 -0.07 -0.01 -0.04 3.06 1.31 1ji5A1 PHE 26 HD2 -0.47 -0.08 -0.07 -0.04 7.28 6.63 1ji5A1 PHE 26 HE2 -0.18 0.08 0.06 -0.04 7.38 7.30 1ji5A1 PHE 26 HZ -0.14 -0.02 -0.01 -0.04 7.32 7.10 1ji5A1 HIS 27 H -0.09 0.40 -0.45 -0.55 8.41 7.73 1ji5A1 HIS 27 HA 0.22 -0.02 0.44 -0.75 4.63 4.51 1ji5A1 HIS 27 HB2 -0.09 0.00 0.11 -0.04 3.26 3.25 1ji5A1 HIS 27 HB3 -0.59 0.15 0.29 -0.04 3.20 3.00 1ji5A1 HIS 27 HD2 -0.18 -0.01 -0.04 -0.04 6.97 6.69 1ji5A1 HIS 27 HE1 -0.84 -0.06 -0.02 -0.04 7.75 6.79 1ji5A1 TRP 28 H -0.00 0.63 -0.11 -0.55 7.97 7.93 1ji5A1 TRP 28 HA -0.03 0.04 0.57 -0.75 4.62 4.45 1ji5A1 TRP 28 HB2 -0.13 0.04 0.17 -0.04 3.23 3.27 1ji5A1 TRP 28 HB3 -0.26 -0.09 0.03 -0.04 3.23 2.88 1ji5A1 TRP 28 HD1 0.07 0.01 -0.08 -0.04 7.22 7.17 1ji5A1 TRP 28 HE1 0.23 -0.04 -0.02 -0.04 10.20 10.33 1ji5A1 TRP 28 HE3 0.07 -0.00 -0.08 -0.04 7.59 7.54 1ji5A1 TRP 28 HZ2 0.16 -0.02 -0.01 -0.04 7.44 7.53 1ji5A1 TRP 28 HZ3 0.05 -0.04 -0.05 -0.04 7.13 7.05 1ji5A1 TRP 28 HH2 -0.03 -0.03 -0.02 -0.04 7.19 7.06 1ji5A1 TYR 29 H 0.34 0.72 0.10 -0.55 8.29 8.91 1ji5A1 TYR 29 HA 0.19 0.16 0.80 -0.75 4.56 4.96 1ji5A1 TYR 29 HB2 0.15 0.06 0.02 -0.04 3.06 3.25 1ji5A1 TYR 29 HB3 0.12 -0.04 0.07 -0.04 2.98 3.09 1ji5A1 TYR 29 HD2 0.20 0.04 0.01 -0.04 7.15 7.35 1ji5A1 TYR 29 HE2 0.28 -0.04 -0.03 -0.04 6.85 7.02 1ji5A1 VAL 30 H 0.27 0.39 -0.24 -0.55 8.24 8.11 1ji5A1 VAL 30 HA 0.16 -0.03 0.37 -0.75 4.13 3.88 1ji5A1 VAL 30 HB 0.37 0.18 0.09 -0.04 2.12 2.72 1ji5A1 VAL 30 HG13 0.20 0.01 -0.10 -0.04 0.97 1.04 1ji5A1 VAL 30 HG23 0.17 -0.06 -0.03 -0.04 0.95 0.99 1ji5A1 LYS 31 H 0.14 0.11 0.25 -0.55 8.42 8.36 1ji5A1 LYS 31 HA 0.14 0.15 0.67 -0.75 4.32 4.52 1ji5A1 LYS 31 HB2 0.05 -0.07 0.01 -0.04 1.87 1.83 1ji5A1 LYS 31 HB3 0.00 -0.09 0.13 -0.04 1.79 1.79 1ji5A1 LYS 31 HG2 0.03 0.12 -0.07 -0.04 1.46 1.49 1ji5A1 LYS 31 HG3 0.12 0.30 -0.56 -0.04 1.46 1.27 1ji5A1 LYS 31 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.61 1ji5A1 LYS 31 HD3 0.01 -0.08 -0.00 -0.04 1.68 1.56 1ji5A1 LYS 31 HE2 0.17 0.14 -0.01 -0.04 2.99 3.26 1ji5A1 LYS 31 HE3 0.09 -0.09 -0.01 -0.04 2.99 2.93 1ji5A1 GLY 32 H -0.00 0.21 0.20 -0.55 8.43 8.29 1ji5A1 GLY 32 HA2 0.02 0.10 0.39 -0.51 4.01 4.02 1ji5A1 GLY 32 HA3 0.06 0.20 1.04 -0.51 4.01 4.79 1ji5A1 PRO 33 HA 0.08 0.13 0.55 -0.51 4.44 4.69 1ji5A1 PRO 33 HB2 0.06 0.07 0.13 -0.04 2.28 2.49 1ji5A1 PRO 33 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 1ji5A1 PRO 33 HG2 0.05 0.06 0.01 -0.04 2.03 2.10 1ji5A1 PRO 33 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1ji5A1 PRO 33 HD2 0.04 0.12 0.29 -0.04 3.68 4.09 1ji5A1 PRO 33 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 1ji5A1 GLN 34 H 0.10 0.10 -0.54 -0.55 8.47 7.58 1ji5A1 GLN 34 HA 0.11 0.20 0.75 -0.75 4.36 4.67 1ji5A1 GLN 34 HB2 0.14 0.02 -0.03 -0.04 2.15 2.24 1ji5A1 GLN 34 HB3 0.18 0.00 0.10 -0.04 2.02 2.26 1ji5A1 GLN 34 HG2 0.09 -0.07 -0.12 -0.04 2.40 2.26 1ji5A1 GLN 34 HG3 0.19 0.05 -0.02 -0.04 2.39 2.57 1ji5A1 GLN 34 HE21 0.08 0.04 -0.03 -0.04 6.97 7.01 1ji5A1 GLN 34 HE22 0.05 -0.04 -0.11 -0.04 7.69 7.55 1ji5A1 PHE 35 H 0.16 0.39 -0.41 -0.55 8.34 7.92 1ji5A1 PHE 35 HA -0.05 0.07 0.15 -0.75 4.62 4.03 1ji5A1 PHE 35 HB2 -0.18 0.08 0.08 -0.04 3.15 3.09 1ji5A1 PHE 35 HB3 -0.38 -0.11 0.13 -0.04 3.06 2.66 1ji5A1 PHE 35 HD2 -1.00 -0.03 -0.15 -0.04 7.28 6.06 1ji5A1 PHE 35 HE2 -0.43 0.11 -0.03 -0.04 7.38 6.99 1ji5A1 PHE 35 HZ -0.64 0.03 -0.01 -0.04 7.32 6.66 1ji5A1 PHE 36 H 0.06 0.16 -0.08 -0.55 8.34 7.93 1ji5A1 PHE 36 HA -0.28 0.10 0.35 -0.75 4.62 4.03 1ji5A1 PHE 36 HB2 0.05 -0.02 0.07 -0.04 3.15 3.21 1ji5A1 PHE 36 HB3 0.01 0.05 -0.02 -0.04 3.06 3.06 1ji5A1 PHE 36 HD2 0.11 0.01 0.03 -0.04 7.28 7.38 1ji5A1 PHE 36 HE2 0.12 0.02 0.01 -0.04 7.38 7.49 1ji5A1 PHE 36 HZ 0.06 0.02 0.01 -0.04 7.32 7.37 1ji5A1 THR 37 H 0.09 0.09 -0.30 -0.55 8.28 7.62 1ji5A1 THR 37 HA -0.04 0.08 0.44 -0.75 4.39 4.11 1ji5A1 THR 37 HB -0.03 0.02 0.08 -0.04 4.32 4.35 1ji5A1 THR 37 HG23 0.07 -0.01 0.03 -0.04 1.22 1.27 1ji5A1 LEU 38 H -0.15 0.73 -0.07 -0.55 8.37 8.34 1ji5A1 LEU 38 HA -0.53 -0.00 0.57 -0.75 4.35 3.64 1ji5A1 LEU 38 HB2 -0.15 0.20 0.08 -0.04 1.64 1.72 1ji5A1 LEU 38 HB3 -0.41 -0.01 -0.06 -0.04 1.64 1.12 1ji5A1 LEU 38 HG -0.14 -0.04 -0.03 -0.04 1.64 1.40 1ji5A1 LEU 38 HD13 -0.76 -0.01 -0.02 -0.04 0.93 0.11 1ji5A1 LEU 38 HD23 -0.03 -0.05 -0.02 -0.04 0.89 0.76 1ji5A1 HIS 39 H -0.29 1.06 0.10 -0.55 8.41 8.74 1ji5A1 HIS 39 HA -0.13 0.12 0.45 -0.75 4.63 4.31 1ji5A1 HIS 39 HB2 -1.32 -0.00 0.02 -0.04 3.26 1.92 1ji5A1 HIS 39 HB3 -0.56 -0.01 0.11 -0.04 3.20 2.69 1ji5A1 HIS 39 HD2 -0.02 -0.04 -0.09 -0.04 6.97 6.77 1ji5A1 HIS 39 HE1 -0.40 -0.02 -0.03 -0.04 7.75 7.26 1ji5A1 GLU 40 H -0.12 0.40 -0.36 -0.55 8.60 7.98 1ji5A1 GLU 40 HA -0.14 0.02 0.42 -0.75 4.29 3.84 1ji5A1 GLU 40 HB2 -0.02 0.09 0.14 -0.04 2.09 2.27 1ji5A1 GLU 40 HB3 -0.11 0.13 0.20 -0.04 1.99 2.17 1ji5A1 GLU 40 HG2 -0.11 -0.03 -0.15 -0.04 2.34 2.00 1ji5A1 GLU 40 HG3 -0.07 -0.04 0.02 -0.04 2.34 2.20 1ji5A1 LYS 41 H -0.27 0.57 0.06 -0.55 8.42 8.22 1ji5A1 LYS 41 HA -0.21 -0.02 0.36 -0.75 4.32 3.69 1ji5A1 LYS 41 HB2 -0.35 0.13 0.19 -0.04 1.87 1.81 1ji5A1 LYS 41 HB3 -0.60 0.04 0.14 -0.04 1.79 1.34 1ji5A1 LYS 41 HG2 -0.33 0.00 -0.02 -0.04 1.46 1.07 1ji5A1 LYS 41 HG3 -0.23 -0.06 -0.10 -0.04 1.46 1.03 1ji5A1 LYS 41 HD2 -0.15 -0.04 0.07 -0.04 1.69 1.53 1ji5A1 LYS 41 HD3 -0.20 0.03 0.02 -0.04 1.68 1.50 1ji5A1 LYS 41 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.84 1ji5A1 LYS 41 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.84 1ji5A1 PHE 42 H -0.44 0.66 -0.21 -0.55 8.34 7.80 1ji5A1 PHE 42 HA -0.15 -0.06 0.40 -0.75 4.62 4.07 1ji5A1 PHE 42 HB2 -0.03 0.17 0.08 -0.04 3.15 3.32 1ji5A1 PHE 42 HB3 -0.05 0.07 0.05 -0.04 3.06 3.10 1ji5A1 PHE 42 HD2 -0.00 0.03 -0.19 -0.04 7.28 7.08 1ji5A1 PHE 42 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.21 1ji5A1 PHE 42 HZ -0.04 -0.06 -0.09 -0.04 7.32 7.09 1ji5A1 GLU 43 H -0.29 0.48 -0.17 -0.55 8.60 8.08 1ji5A1 GLU 43 HA -2.29 -0.01 0.44 -0.75 4.29 1.68 1ji5A1 GLU 43 HB2 -0.94 0.05 0.15 -0.04 2.09 1.30 1ji5A1 GLU 43 HB3 -0.44 0.19 0.21 -0.04 1.99 1.90 1ji5A1 GLU 43 HG2 -0.42 -0.02 -0.19 -0.04 2.34 1.67 1ji5A1 GLU 43 HG3 -0.86 -0.07 0.04 -0.04 2.34 1.40 1ji5A1 GLU 44 H -0.33 0.51 -0.19 -0.55 8.60 8.05 1ji5A1 GLU 44 HA -0.23 -0.00 0.44 -0.75 4.29 3.75 1ji5A1 GLU 44 HB2 -0.15 -0.03 0.08 -0.04 2.09 1.95 1ji5A1 GLU 44 HB3 -0.17 0.30 0.25 -0.04 1.99 2.33 1ji5A1 GLU 44 HG2 -0.05 -0.02 -0.24 -0.04 2.34 1.99 1ji5A1 GLU 44 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.19 1ji5A1 LEU 45 H -0.18 0.55 -0.08 -0.55 8.37 8.11 1ji5A1 LEU 45 HA -0.04 -0.01 0.45 -0.75 4.35 4.00 1ji5A1 LEU 45 HB2 0.01 0.14 0.22 -0.04 1.64 1.97 1ji5A1 LEU 45 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.63 1ji5A1 LEU 45 HG 0.10 -0.05 -0.00 -0.04 1.64 1.65 1ji5A1 LEU 45 HD13 -0.34 0.00 -0.03 -0.04 0.93 0.52 1ji5A1 LEU 45 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1ji5A1 TYR 46 H -0.29 0.71 -0.00 -0.55 8.29 8.16 1ji5A1 TYR 46 HA 0.04 0.00 0.52 -0.75 4.56 4.37 1ji5A1 TYR 46 HB2 -0.30 -0.03 0.15 -0.04 3.06 2.84 1ji5A1 TYR 46 HB3 -0.26 -0.01 0.07 -0.04 2.98 2.72 1ji5A1 TYR 46 HD2 -0.39 -0.02 -0.44 -0.04 7.15 6.27 1ji5A1 TYR 46 HE2 -0.81 -0.01 -0.04 -0.04 6.85 5.95 1ji5A1 THR 47 H -0.27 0.45 -0.41 -0.55 8.28 7.50 1ji5A1 THR 47 HA 0.15 0.02 0.48 -0.75 4.39 4.29 1ji5A1 THR 47 HB -0.15 0.17 0.20 -0.04 4.32 4.51 1ji5A1 THR 47 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 1ji5A1 GLU 48 H -0.08 0.51 -0.09 -0.55 8.60 8.39 1ji5A1 GLU 48 HA -0.24 0.00 0.41 -0.75 4.29 3.71 1ji5A1 GLU 48 HB2 -0.04 0.17 0.23 -0.04 2.09 2.41 1ji5A1 GLU 48 HB3 -0.16 -0.08 -0.00 -0.04 1.99 1.71 1ji5A1 GLU 48 HG2 -0.09 -0.06 0.04 -0.04 2.34 2.19 1ji5A1 GLU 48 HG3 -0.06 0.20 0.09 -0.04 2.34 2.53 1ji5A1 SER 49 H 0.03 0.61 -0.13 -0.55 8.46 8.42 1ji5A1 SER 49 HA -0.35 -0.04 0.37 -0.75 4.49 3.71 1ji5A1 SER 49 HB2 0.59 -0.03 0.07 -0.04 3.95 4.53 1ji5A1 SER 49 HB3 0.34 0.11 0.11 -0.04 3.93 4.45 1ji5A1 ALA 50 H 0.17 0.59 -0.25 -0.55 8.40 8.37 1ji5A1 ALA 50 HA -0.07 -0.04 0.35 -0.75 4.34 3.82 1ji5A1 ALA 50 HB3 0.13 0.05 0.12 -0.04 1.41 1.67 1ji5A1 THR 51 H -0.20 0.43 -0.34 -0.55 8.28 7.62 1ji5A1 THR 51 HA -0.15 -0.00 0.41 -0.75 4.39 3.90 1ji5A1 THR 51 HB -0.53 0.20 0.21 -0.04 4.32 4.16 1ji5A1 THR 51 HG23 -0.21 -0.03 -0.09 -0.04 1.22 0.85 1ji5A1 HIS 52 H -0.70 0.56 -0.03 -0.55 8.41 7.70 1ji5A1 HIS 52 HA -0.30 -0.05 0.39 -0.75 4.63 3.91 1ji5A1 HIS 52 HB2 -1.30 0.17 0.17 -0.04 3.26 2.26 1ji5A1 HIS 52 HB3 -0.99 -0.09 0.02 -0.04 3.20 2.10 1ji5A1 HIS 52 HD2 -1.95 -0.05 -0.11 -0.04 6.97 4.81 1ji5A1 HIS 52 HE1 -0.20 -0.02 -0.02 -0.04 7.75 7.47 1ji5A1 ILE 53 H -0.15 0.61 -0.15 -0.55 8.25 8.01 1ji5A1 ILE 53 HA 0.03 -0.05 0.29 -0.75 4.18 3.70 1ji5A1 ILE 53 HB -0.10 0.20 0.11 -0.04 1.89 2.06 1ji5A1 ILE 53 HG12 0.05 -0.03 -0.07 -0.04 1.49 1.39 1ji5A1 ILE 53 HG13 0.03 0.23 -0.08 -0.04 1.21 1.35 1ji5A1 ILE 53 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.68 1ji5A1 ILE 53 HD13 -0.17 -0.01 -0.15 -0.04 0.88 0.52 1ji5A1 ASP 54 H -0.08 0.47 -0.28 -0.55 8.40 7.96 1ji5A1 ASP 54 HA -0.02 0.05 0.59 -0.75 4.63 4.49 1ji5A1 ASP 54 HB2 -0.06 0.05 0.10 -0.04 2.71 2.77 1ji5A1 ASP 54 HB3 -0.06 0.07 0.11 -0.04 2.70 2.78 1ji5A1 GLU 55 H -0.06 0.57 0.05 -0.55 8.60 8.61 1ji5A1 GLU 55 HA -0.02 0.04 0.37 -0.75 4.29 3.93 1ji5A1 GLU 55 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1ji5A1 GLU 55 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1ji5A1 GLU 55 HG2 -0.05 -0.04 0.02 -0.04 2.34 2.23 1ji5A1 GLU 55 HG3 -0.09 0.47 0.08 -0.04 2.34 2.77 1ji5A1 ILE 56 H 0.00 0.67 -0.01 -0.55 8.25 8.36 1ji5A1 ILE 56 HA 0.04 -0.01 0.37 -0.75 4.18 3.82 1ji5A1 ILE 56 HB 0.07 0.10 0.06 -0.04 1.89 2.08 1ji5A1 ILE 56 HG12 0.07 -0.06 0.00 -0.04 1.49 1.46 1ji5A1 ILE 56 HG13 0.02 0.11 0.11 -0.04 1.21 1.41 1ji5A1 ILE 56 HG23 0.09 -0.02 -0.09 -0.04 0.93 0.87 1ji5A1 ILE 56 HD13 0.18 -0.02 -0.13 -0.04 0.88 0.87 1ji5A1 ALA 57 H 0.03 0.48 -0.19 -0.55 8.40 8.17 1ji5A1 ALA 57 HA 0.04 -0.06 0.37 -0.75 4.34 3.94 1ji5A1 ALA 57 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 1ji5A1 GLU 58 H 0.01 0.69 -0.17 -0.55 8.60 8.59 1ji5A1 GLU 58 HA 0.01 0.00 0.40 -0.75 4.29 3.94 1ji5A1 GLU 58 HB2 -0.00 0.09 0.10 -0.04 2.09 2.25 1ji5A1 GLU 58 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.97 1ji5A1 GLU 58 HG2 -0.00 -0.10 0.04 -0.04 2.34 2.24 1ji5A1 GLU 58 HG3 -0.01 0.47 0.15 -0.04 2.34 2.92 1ji5A1 ARG 59 H 0.02 0.36 -0.63 -0.55 8.46 7.65 1ji5A1 ARG 59 HA 0.01 0.06 0.60 -0.75 4.34 4.26 1ji5A1 ARG 59 HB2 0.02 0.04 0.07 -0.04 1.90 1.99 1ji5A1 ARG 59 HB3 0.03 0.14 0.27 -0.04 1.80 2.19 1ji5A1 ARG 59 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.57 1ji5A1 ARG 59 HG3 0.02 -0.05 -0.20 -0.04 1.67 1.41 1ji5A1 ARG 59 HD2 0.01 0.01 0.10 -0.04 3.22 3.30 1ji5A1 ARG 59 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1ji5A1 ILE 60 H 0.03 0.64 0.12 -0.55 8.25 8.48 1ji5A1 ILE 60 HA 0.02 -0.02 0.35 -0.75 4.18 3.78 1ji5A1 ILE 60 HB 0.03 -0.11 0.04 -0.04 1.89 1.80 1ji5A1 ILE 60 HG12 0.03 0.36 0.03 -0.04 1.49 1.87 1ji5A1 ILE 60 HG13 0.02 -0.02 -0.69 -0.04 1.21 0.48 1ji5A1 ILE 60 HG23 0.04 0.09 0.01 -0.04 0.93 1.03 1ji5A1 ILE 60 HD13 0.04 -0.03 -0.21 -0.04 0.88 0.64 1ji5A1 LEU 61 H 0.02 0.53 -0.37 -0.55 8.37 8.00 1ji5A1 LEU 61 HA 0.01 0.21 0.38 -0.75 4.35 4.20 1ji5A1 LEU 61 HB2 0.01 0.25 0.11 -0.04 1.64 1.97 1ji5A1 LEU 61 HB3 0.01 0.09 0.02 -0.04 1.64 1.71 1ji5A1 LEU 61 HG 0.01 -0.02 0.01 -0.04 1.64 1.59 1ji5A1 LEU 61 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1ji5A1 LEU 61 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1ji5A1 ALA 62 H 0.01 0.33 -0.54 -0.55 8.40 7.66 1ji5A1 ALA 62 HA 0.01 0.05 0.59 -0.75 4.34 4.23 1ji5A1 ALA 62 HB3 0.01 0.02 0.18 -0.04 1.41 1.57 1ji5A1 ILE 63 H 0.01 0.28 -0.35 -0.55 8.25 7.64 1ji5A1 ILE 63 HA 0.01 0.20 0.92 -0.75 4.18 4.55 1ji5A1 ILE 63 HB 0.01 -0.04 0.21 -0.04 1.89 2.04 1ji5A1 ILE 63 HG12 0.01 0.10 0.19 -0.04 1.49 1.75 1ji5A1 ILE 63 HG13 0.01 0.00 -0.02 -0.04 1.21 1.17 1ji5A1 ILE 63 HG23 0.01 0.02 -0.06 -0.04 0.93 0.87 1ji5A1 ILE 63 HD13 0.02 -0.05 -0.03 -0.04 0.88 0.78 1ji5A1 GLY 64 H 0.01 0.28 -0.46 -0.55 8.43 7.71 1ji5A1 GLY 64 HA2 0.01 0.04 0.30 -0.51 4.01 3.84 1ji5A1 GLY 64 HA3 0.01 0.01 0.41 -0.51 4.01 3.92 1ji5A1 GLY 65 H 0.01 0.56 -0.19 -0.55 8.43 8.27 1ji5A1 GLY 65 HA2 0.01 0.09 0.60 -0.51 4.01 4.20 1ji5A1 GLY 65 HA3 0.01 -0.12 0.22 -0.51 4.01 3.61 1ji5A1 LYS 66 H 0.01 0.12 0.03 -0.55 8.42 8.03 1ji5A1 LYS 66 HA 0.01 0.25 0.81 -0.75 4.32 4.64 1ji5A1 LYS 66 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 1ji5A1 LYS 66 HB3 0.00 0.02 -0.03 -0.04 1.79 1.73 1ji5A1 LYS 66 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 1ji5A1 LYS 66 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 1ji5A1 LYS 66 HD2 0.01 -0.28 -1.16 -0.04 1.69 0.22 1ji5A1 LYS 66 HD3 0.00 -0.04 -0.11 -0.04 1.68 1.49 1ji5A1 LYS 66 HE2 0.00 0.08 -0.17 -0.04 2.99 2.87 1ji5A1 LYS 66 HE3 0.00 0.10 -0.10 -0.04 2.99 2.95 1ji5A1 PRO 67 HA 0.05 -0.05 0.49 -0.51 4.44 4.41 1ji5A1 PRO 67 HB2 0.06 0.11 -0.04 -0.04 2.28 2.37 1ji5A1 PRO 67 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1ji5A1 PRO 67 HG2 0.02 0.01 0.03 -0.04 2.03 2.06 1ji5A1 PRO 67 HG3 0.02 0.06 -0.01 -0.04 2.03 2.06 1ji5A1 PRO 67 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 1ji5A1 PRO 67 HD3 0.02 0.17 -0.12 -0.04 3.65 3.67 1ji5A1 VAL 68 H 0.07 0.06 0.19 -0.55 8.24 8.01 1ji5A1 VAL 68 HA -0.03 0.05 0.43 -0.75 4.13 3.83 1ji5A1 VAL 68 HB -0.10 -0.09 0.01 -0.04 2.12 1.89 1ji5A1 VAL 68 HG13 0.02 0.02 0.04 -0.04 0.97 1.02 1ji5A1 VAL 68 HG23 0.28 0.01 0.09 -0.04 0.95 1.29 1ji5A1 ALA 69 H -0.14 0.08 0.09 -0.55 8.40 7.89 1ji5A1 ALA 69 HA -0.05 0.18 0.73 -0.75 4.34 4.44 1ji5A1 ALA 69 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 1ji5A1 THR 70 H -0.72 0.25 0.06 -0.55 8.28 7.32 1ji5A1 THR 70 HA -0.15 0.24 0.69 -0.75 4.39 4.41 1ji5A1 THR 70 HB -0.11 -0.05 0.13 -0.04 4.32 4.25 1ji5A1 THR 70 HG23 -0.09 0.04 -0.13 -0.04 1.22 1.00 1ji5A1 MET 71 H -0.05 0.26 0.14 -0.55 8.47 8.27 1ji5A1 MET 71 HA 0.30 0.11 0.45 -0.75 4.52 4.62 1ji5A1 MET 71 HB2 0.04 -0.00 0.10 -0.04 2.15 2.24 1ji5A1 MET 71 HB3 0.10 0.07 0.05 -0.04 2.03 2.21 1ji5A1 MET 71 HG2 0.18 0.05 0.02 -0.04 2.63 2.85 1ji5A1 MET 71 HG3 0.09 -0.04 0.07 -0.04 2.56 2.64 1ji5A1 MET 71 HE3 0.08 0.01 0.00 -0.04 2.10 2.15 1ji5A1 LYS 72 H -0.06 0.05 -0.20 -0.55 8.42 7.65 1ji5A1 LYS 72 HA -0.01 0.12 0.33 -0.75 4.32 4.00 1ji5A1 LYS 72 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 1ji5A1 LYS 72 HB3 -0.06 -0.09 0.06 -0.04 1.79 1.65 1ji5A1 LYS 72 HG2 -0.03 0.04 -0.38 -0.04 1.46 1.05 1ji5A1 LYS 72 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.41 1ji5A1 LYS 72 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1ji5A1 LYS 72 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 1ji5A1 LYS 72 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1ji5A1 LYS 72 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1ji5A1 GLU 73 H -0.16 0.04 -0.20 -0.55 8.60 7.73 1ji5A1 GLU 73 HA -0.04 0.11 0.38 -0.75 4.29 3.98 1ji5A1 GLU 73 HB2 -0.28 -0.03 0.10 -0.04 2.09 1.84 1ji5A1 GLU 73 HB3 -0.08 0.07 -0.00 -0.04 1.99 1.93 1ji5A1 GLU 73 HG2 -0.07 0.08 0.00 -0.04 2.34 2.31 1ji5A1 GLU 73 HG3 -0.12 -0.10 0.04 -0.04 2.34 2.12 1ji5A1 TYR 74 H -0.29 0.41 -0.15 -0.55 8.29 7.70 1ji5A1 TYR 74 HA 0.00 -0.04 0.36 -0.75 4.56 4.13 1ji5A1 TYR 74 HB2 0.01 0.13 0.21 -0.04 3.06 3.37 1ji5A1 TYR 74 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1ji5A1 TYR 74 HD2 0.01 -0.06 -0.05 -0.04 7.15 7.01 1ji5A1 TYR 74 HE2 -0.00 0.02 -0.20 -0.04 6.85 6.63 1ji5A1 LEU 75 H 0.10 0.59 -0.18 -0.55 8.37 8.34 1ji5A1 LEU 75 HA 0.06 0.03 0.42 -0.75 4.35 4.10 1ji5A1 LEU 75 HB2 0.04 0.13 0.19 -0.04 1.64 1.96 1ji5A1 LEU 75 HB3 0.03 0.00 -0.02 -0.04 1.64 1.62 1ji5A1 LEU 75 HG 0.03 -0.00 0.02 -0.04 1.64 1.65 1ji5A1 LEU 75 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1ji5A1 LEU 75 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1ji5A1 GLU 76 H 0.02 0.34 -0.11 -0.55 8.60 8.31 1ji5A1 GLU 76 HA 0.01 0.11 0.59 -0.75 4.29 4.25 1ji5A1 GLU 76 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 1ji5A1 GLU 76 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 1ji5A1 GLU 76 HG2 -0.00 0.25 0.28 -0.04 2.34 2.82 1ji5A1 GLU 76 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33 1ji5A1 ILE 77 H 0.05 0.27 -0.36 -0.55 8.25 7.66 1ji5A1 ILE 77 HA 0.02 0.22 1.07 -0.75 4.18 4.73 1ji5A1 ILE 77 HB 0.03 -0.03 -0.01 -0.04 1.89 1.83 1ji5A1 ILE 77 HG12 0.05 -0.01 -0.37 -0.04 1.49 1.13 1ji5A1 ILE 77 HG13 0.03 -0.02 -0.04 -0.04 1.21 1.14 1ji5A1 ILE 77 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.86 1ji5A1 ILE 77 HD13 0.05 -0.04 -0.18 -0.04 0.88 0.67 1ji5A1 SER 78 H 0.05 0.74 0.24 -0.55 8.46 8.95 1ji5A1 SER 78 HA -0.01 -0.04 0.46 -0.75 4.49 4.14 1ji5A1 SER 78 HB2 -0.00 -0.09 -0.15 -0.04 3.95 3.66 1ji5A1 SER 78 HB3 0.01 0.17 0.08 -0.04 3.93 4.15 1ji5A1 SER 79 H -0.05 0.03 0.19 -0.55 8.46 8.08 1ji5A1 SER 79 HA -0.02 0.27 0.76 -0.75 4.49 4.74 1ji5A1 SER 79 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 1ji5A1 SER 79 HB3 -0.03 0.08 0.04 -0.04 3.93 3.98 1ji5A1 ILE 80 H -0.07 0.01 -0.09 -0.55 8.25 7.55 1ji5A1 ILE 80 HA -0.08 0.07 0.59 -0.75 4.18 4.01 1ji5A1 ILE 80 HB -0.09 0.02 0.03 -0.04 1.89 1.81 1ji5A1 ILE 80 HG12 -0.15 -0.11 0.04 -0.04 1.49 1.23 1ji5A1 ILE 80 HG13 -0.20 0.05 0.04 -0.04 1.21 1.06 1ji5A1 ILE 80 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.57 1ji5A1 ILE 80 HD13 -0.16 0.02 -0.04 -0.04 0.88 0.65 1ji5A1 GLN 81 H -0.05 0.07 0.11 -0.55 8.47 8.05 1ji5A1 GLN 81 HA -0.03 0.11 0.23 -0.75 4.36 3.92 1ji5A1 GLN 81 HB2 -0.03 -0.02 0.14 -0.04 2.15 2.21 1ji5A1 GLN 81 HB3 -0.03 -0.08 0.15 -0.04 2.02 2.02 1ji5A1 GLN 81 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1ji5A1 GLN 81 HG3 -0.01 0.12 -0.14 -0.04 2.39 2.32 1ji5A1 GLN 81 HE21 -0.00 -0.00 -0.06 -0.04 6.97 6.87 1ji5A1 GLN 81 HE22 0.00 -0.03 -0.10 -0.04 7.69 7.51 1ji5A1 GLU 82 H -0.07 0.03 -0.02 -0.55 8.60 8.00 1ji5A1 GLU 82 HA -0.11 -0.01 0.22 -0.75 4.29 3.64 1ji5A1 GLU 82 HB2 -0.04 -0.01 -0.05 -0.04 2.09 1.94 1ji5A1 GLU 82 HB3 -0.02 0.49 0.65 -0.04 1.99 3.06 1ji5A1 GLU 82 HG2 -0.01 0.04 0.10 -0.04 2.34 2.43 1ji5A1 GLU 82 HG3 -0.05 -0.07 0.17 -0.04 2.34 2.35 1ji5A1 ALA 83 H -0.06 0.08 0.08 -0.55 8.40 7.95 1ji5A1 ALA 83 HA -0.17 0.02 0.25 -0.75 4.34 3.69 1ji5A1 ALA 83 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 1ji5A1 ALA 84 H -0.00 0.04 0.11 -0.55 8.40 8.00 1ji5A1 ALA 84 HA 0.01 -0.05 0.33 -0.75 4.34 3.87 1ji5A1 ALA 84 HB3 0.00 0.09 0.07 -0.04 1.41 1.53 1ji5A1 TYR 85 H 0.15 0.04 0.04 -0.55 8.29 7.96 1ji5A1 TYR 85 HA -0.10 0.24 0.45 -0.75 4.56 4.40 1ji5A1 TYR 85 HB2 -0.07 -0.05 0.17 -0.04 3.06 3.06 1ji5A1 TYR 85 HB3 -0.17 0.07 0.03 -0.04 2.98 2.86 1ji5A1 TYR 85 HD2 -0.32 -0.01 -0.02 -0.04 7.15 6.76 1ji5A1 TYR 85 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 1ji5A1 GLY 86 H 0.07 0.05 0.04 -0.55 8.43 8.04 1ji5A1 GLY 86 HA2 -0.01 0.11 0.20 -0.51 4.01 3.80 1ji5A1 GLY 86 HA3 0.00 -0.03 0.37 -0.51 4.01 3.84 1ji5A1 GLU 87 H -0.08 1.04 0.09 -0.55 8.60 9.11 1ji5A1 GLU 87 HA -0.07 -0.04 0.44 -0.75 4.29 3.87 1ji5A1 GLU 87 HB2 -0.24 0.16 0.08 -0.04 2.09 2.05 1ji5A1 GLU 87 HB3 -0.26 -0.11 -0.05 -0.04 1.99 1.53 1ji5A1 GLU 87 HG2 -0.06 -0.11 -0.10 -0.04 2.34 2.03 1ji5A1 GLU 87 HG3 -0.05 -0.10 -0.34 -0.04 2.34 1.81 1ji5A1 THR 88 H -0.07 0.03 0.17 -0.55 8.28 7.86 1ji5A1 THR 88 HA -0.02 0.23 0.51 -0.75 4.39 4.36 1ji5A1 THR 88 HB -0.03 -0.41 0.12 -0.04 4.32 3.96 1ji5A1 THR 88 HG23 0.00 -0.02 0.16 -0.04 1.22 1.32 1ji5A1 ALA 89 H 0.02 0.22 0.23 -0.55 8.40 8.32 1ji5A1 ALA 89 HA 0.06 0.15 0.48 -0.75 4.34 4.28 1ji5A1 ALA 89 HB3 0.09 0.07 0.20 -0.04 1.41 1.72 1ji5A1 GLU 90 H 0.03 0.10 0.00 -0.55 8.60 8.19 1ji5A1 GLU 90 HA 0.12 0.14 0.39 -0.75 4.29 4.18 1ji5A1 GLU 90 HB2 0.01 0.04 -0.06 -0.04 2.09 2.04 1ji5A1 GLU 90 HB3 0.01 0.13 0.08 -0.04 1.99 2.16 1ji5A1 GLU 90 HG2 0.01 -0.15 0.13 -0.04 2.34 2.29 1ji5A1 GLU 90 HG3 -0.01 0.10 0.06 -0.04 2.34 2.45 1ji5A1 GLY 91 H -0.02 -0.08 -0.39 -0.55 8.43 7.40 1ji5A1 GLY 91 HA2 -0.03 0.07 0.34 -0.51 4.01 3.89 1ji5A1 GLY 91 HA3 -0.07 -0.04 0.29 -0.51 4.01 3.67 1ji5A1 MET 92 H -0.18 0.73 -0.27 -0.55 8.47 8.21 1ji5A1 MET 92 HA -0.60 0.02 0.40 -0.75 4.52 3.58 1ji5A1 MET 92 HB2 -0.09 0.14 0.16 -0.04 2.15 2.32 1ji5A1 MET 92 HB3 -0.88 -0.06 0.01 -0.04 2.03 1.06 1ji5A1 MET 92 HG2 -2.14 -0.02 -0.02 -0.04 2.63 0.40 1ji5A1 MET 92 HG3 -0.57 0.12 -0.07 -0.04 2.56 2.00 1ji5A1 MET 92 HE3 -0.17 0.04 -0.16 -0.04 2.10 1.77 1ji5A1 VAL 93 H 0.10 0.47 -0.09 -0.55 8.24 8.17 1ji5A1 VAL 93 HA 0.18 0.00 0.37 -0.75 4.13 3.93 1ji5A1 VAL 93 HB 0.17 0.06 0.12 -0.04 2.12 2.43 1ji5A1 VAL 93 HG13 0.12 -0.00 -0.08 -0.04 0.97 0.97 1ji5A1 VAL 93 HG23 0.12 0.08 0.04 -0.04 0.95 1.15 1ji5A1 GLU 94 H 0.05 0.73 -0.12 -0.55 8.60 8.72 1ji5A1 GLU 94 HA 0.04 -0.01 0.41 -0.75 4.29 3.98 1ji5A1 GLU 94 HB2 0.03 0.03 0.09 -0.04 2.09 2.20 1ji5A1 GLU 94 HB3 0.01 0.13 0.17 -0.04 1.99 2.26 1ji5A1 GLU 94 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 1ji5A1 GLU 94 HG3 0.02 -0.04 0.03 -0.04 2.34 2.32 1ji5A1 ALA 95 H 0.02 0.63 -0.19 -0.55 8.40 8.31 1ji5A1 ALA 95 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 1ji5A1 ALA 95 HB3 0.15 0.03 0.12 -0.04 1.41 1.66 1ji5A1 ILE 96 H 0.09 0.63 0.06 -0.55 8.25 8.48 1ji5A1 ILE 96 HA -0.18 0.02 0.53 -0.75 4.18 3.80 1ji5A1 ILE 96 HB -0.43 -0.05 0.07 -0.04 1.89 1.44 1ji5A1 ILE 96 HG12 -0.47 -0.04 -0.35 -0.04 1.49 0.59 1ji5A1 ILE 96 HG13 -0.12 -0.03 -0.05 -0.04 1.21 0.97 1ji5A1 ILE 96 HG23 -0.05 0.06 0.02 -0.04 0.93 0.92 1ji5A1 ILE 96 HD13 0.08 -0.01 0.11 -0.04 0.88 1.02 1ji5A1 MET 97 H -0.06 0.51 -0.31 -0.55 8.47 8.06 1ji5A1 MET 97 HA -0.09 -0.02 0.42 -0.75 4.52 4.08 1ji5A1 MET 97 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 1ji5A1 MET 97 HB3 0.01 0.16 0.16 -0.04 2.03 2.32 1ji5A1 MET 97 HG2 0.05 -0.06 -0.21 -0.04 2.63 2.37 1ji5A1 MET 97 HG3 0.07 -0.06 0.09 -0.04 2.56 2.62 1ji5A1 MET 97 HE3 0.04 0.01 -0.02 -0.04 2.10 2.08 1ji5A1 LYS 98 H -0.02 0.55 -0.14 -0.55 8.42 8.25 1ji5A1 LYS 98 HA 0.01 0.01 0.49 -0.75 4.32 4.07 1ji5A1 LYS 98 HB2 -0.01 0.20 0.20 -0.04 1.87 2.22 1ji5A1 LYS 98 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.69 1ji5A1 LYS 98 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1ji5A1 LYS 98 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1ji5A1 LYS 98 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1ji5A1 LYS 98 HD3 0.01 0.27 -0.06 -0.04 1.68 1.86 1ji5A1 LYS 98 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1ji5A1 LYS 98 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1ji5A1 ASP 99 H -0.07 0.42 -0.18 -0.55 8.40 8.03 1ji5A1 ASP 99 HA -0.06 0.01 0.38 -0.75 4.63 4.20 1ji5A1 ASP 99 HB2 -0.17 0.09 0.24 -0.04 2.71 2.83 1ji5A1 ASP 99 HB3 -0.11 -0.05 -0.01 -0.04 2.70 2.48 1ji5A1 TYR 100 H -0.03 0.68 -0.18 -0.55 8.29 8.22 1ji5A1 TYR 100 HA -0.11 0.00 0.42 -0.75 4.56 4.12 1ji5A1 TYR 100 HB2 0.01 0.17 0.21 -0.04 3.06 3.40 1ji5A1 TYR 100 HB3 0.01 -0.06 0.00 -0.04 2.98 2.89 1ji5A1 TYR 100 HD2 -0.01 -0.04 -0.05 -0.04 7.15 7.01 1ji5A1 TYR 100 HE2 -0.04 -0.03 -0.04 -0.04 6.85 6.71 1ji5A1 GLU 101 H 0.08 0.56 -0.10 -0.55 8.60 8.59 1ji5A1 GLU 101 HA 0.00 -0.02 0.43 -0.75 4.29 3.96 1ji5A1 GLU 101 HB2 0.02 0.13 0.22 -0.04 2.09 2.42 1ji5A1 GLU 101 HB3 0.02 -0.06 0.05 -0.04 1.99 1.97 1ji5A1 GLU 101 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 1ji5A1 GLU 101 HG3 0.08 0.10 0.13 -0.04 2.34 2.60 1ji5A1 MET 102 H -0.01 0.73 -0.09 -0.55 8.47 8.56 1ji5A1 MET 102 HA -0.01 0.00 0.46 -0.75 4.52 4.21 1ji5A1 MET 102 HB2 -0.04 0.10 0.09 -0.04 2.15 2.26 1ji5A1 MET 102 HB3 -0.03 -0.05 0.09 -0.04 2.03 2.00 1ji5A1 MET 102 HG2 -0.01 -0.06 0.04 -0.04 2.63 2.56 1ji5A1 MET 102 HG3 -0.01 0.23 0.06 -0.04 2.56 2.79 1ji5A1 MET 102 HE3 -0.03 0.00 -0.22 -0.04 2.10 1.82 1ji5A1 MET 103 H -0.04 0.38 -0.65 -0.55 8.47 7.61 1ji5A1 MET 103 HA -0.09 0.03 0.64 -0.75 4.52 4.35 1ji5A1 MET 103 HB2 -0.13 0.24 0.18 -0.04 2.15 2.40 1ji5A1 MET 103 HB3 -0.14 -0.01 -0.02 -0.04 2.03 1.81 1ji5A1 MET 103 HG2 -0.20 -0.08 0.05 -0.04 2.63 2.37 1ji5A1 MET 103 HG3 -0.26 -0.00 -0.01 -0.04 2.56 2.25 1ji5A1 MET 103 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.91 1ji5A1 LEU 104 H -0.08 0.42 -0.04 -0.55 8.37 8.12 1ji5A1 LEU 104 HA -0.25 0.01 0.45 -0.75 4.35 3.80 1ji5A1 LEU 104 HB2 -0.10 0.20 0.23 -0.04 1.64 1.93 1ji5A1 LEU 104 HB3 -0.29 -0.05 0.04 -0.04 1.64 1.30 1ji5A1 LEU 104 HG -0.19 0.16 0.01 -0.04 1.64 1.58 1ji5A1 LEU 104 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1ji5A1 LEU 104 HD23 -1.01 -0.02 0.04 -0.04 0.89 -0.14 1ji5A1 VAL 105 H -0.00 0.38 -0.20 -0.55 8.24 7.87 1ji5A1 VAL 105 HA 0.08 0.02 0.38 -0.75 4.13 3.86 1ji5A1 VAL 105 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 1ji5A1 VAL 105 HG13 0.02 0.05 0.07 -0.04 0.97 1.07 1ji5A1 VAL 105 HG23 0.00 0.10 0.01 -0.04 0.95 1.02 1ji5A1 GLU 106 H -0.00 0.33 -0.19 -0.55 8.60 8.19 1ji5A1 GLU 106 HA 0.01 0.02 0.38 -0.75 4.29 3.95 1ji5A1 GLU 106 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1ji5A1 GLU 106 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 1ji5A1 GLU 106 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1ji5A1 GLU 106 HG3 -0.03 0.15 0.11 -0.04 2.34 2.53 1ji5A1 LEU 107 H 0.05 0.46 -0.52 -0.55 8.37 7.81 1ji5A1 LEU 107 HA 0.07 0.00 0.51 -0.75 4.35 4.18 1ji5A1 LEU 107 HB2 0.17 0.20 0.24 -0.04 1.64 2.21 1ji5A1 LEU 107 HB3 0.25 -0.07 -0.03 -0.04 1.64 1.75 1ji5A1 LEU 107 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 1ji5A1 LEU 107 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.76 1ji5A1 LEU 107 HD23 0.10 -0.01 0.01 -0.04 0.89 0.95 1ji5A1 LYS 108 H 0.19 0.65 0.09 -0.55 8.42 8.79 1ji5A1 LYS 108 HA 0.02 -0.01 0.38 -0.75 4.32 3.96 1ji5A1 LYS 108 HB2 0.08 0.09 0.18 -0.04 1.87 2.17 1ji5A1 LYS 108 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1ji5A1 LYS 108 HG2 0.06 -0.05 0.05 -0.04 1.46 1.48 1ji5A1 LYS 108 HG3 0.36 0.29 0.08 -0.04 1.46 2.15 1ji5A1 LYS 108 HD2 0.24 -0.01 -0.04 -0.04 1.69 1.83 1ji5A1 LYS 108 HD3 0.10 -0.00 0.00 -0.04 1.68 1.74 1ji5A1 LYS 108 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1ji5A1 LYS 108 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86 1ji5A1 LYS 109 H 0.05 0.61 -0.16 -0.55 8.42 8.37 1ji5A1 LYS 109 HA 0.02 -0.01 0.39 -0.75 4.32 3.96 1ji5A1 LYS 109 HB2 0.02 0.15 0.12 -0.04 1.87 2.12 1ji5A1 LYS 109 HB3 0.02 -0.04 0.02 -0.04 1.79 1.74 1ji5A1 LYS 109 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1ji5A1 LYS 109 HG3 0.03 0.22 0.04 -0.04 1.46 1.70 1ji5A1 LYS 109 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1ji5A1 LYS 109 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1ji5A1 LYS 109 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.86 1ji5A1 LYS 109 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1ji5A1 GLY 110 H 0.04 0.47 -0.30 -0.55 8.43 8.09 1ji5A1 GLY 110 HA2 0.02 -0.05 0.39 -0.51 4.01 3.87 1ji5A1 GLY 110 HA3 0.04 0.06 0.36 -0.51 4.01 3.95 1ji5A1 MET 111 H 0.03 0.62 -0.17 -0.55 8.47 8.40 1ji5A1 MET 111 HA 0.01 -0.04 0.52 -0.75 4.52 4.26 1ji5A1 MET 111 HB2 -0.01 0.16 0.13 -0.04 2.15 2.39 1ji5A1 MET 111 HB3 -0.01 -0.08 0.03 -0.04 2.03 1.93 1ji5A1 MET 111 HG2 0.01 -0.03 0.07 -0.04 2.63 2.64 1ji5A1 MET 111 HG3 0.03 0.13 -0.05 -0.04 2.56 2.63 1ji5A1 MET 111 HE3 -0.09 0.02 -0.21 -0.04 2.10 1.77 1ji5A1 GLU 112 H 0.01 0.55 -0.13 -0.55 8.60 8.48 1ji5A1 GLU 112 HA -0.00 0.00 0.42 -0.75 4.29 3.96 1ji5A1 GLU 112 HB2 0.01 0.23 0.31 -0.04 2.09 2.60 1ji5A1 GLU 112 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 1ji5A1 GLU 112 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 1ji5A1 GLU 112 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 1ji5A1 ILE 113 H 0.01 0.54 0.01 -0.55 8.25 8.26 1ji5A1 ILE 113 HA 0.01 0.03 0.37 -0.75 4.18 3.83 1ji5A1 ILE 113 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1ji5A1 ILE 113 HG12 0.01 -0.06 -0.14 -0.04 1.49 1.25 1ji5A1 ILE 113 HG13 0.01 0.07 -0.13 -0.04 1.21 1.12 1ji5A1 ILE 113 HG23 0.01 0.12 0.09 -0.04 0.93 1.11 1ji5A1 ILE 113 HD13 0.01 -0.01 -0.29 -0.04 0.88 0.55 1ji5A1 ALA 114 H 0.01 0.44 -0.37 -0.55 8.40 7.93 1ji5A1 ALA 114 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1ji5A1 ALA 114 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 1ji5A1 GLN 115 H 0.00 0.72 -0.14 -0.55 8.47 8.50 1ji5A1 GLN 115 HA 0.00 -0.16 0.34 -0.75 4.36 3.78 1ji5A1 GLN 115 HB2 -0.00 0.25 0.23 -0.04 2.15 2.59 1ji5A1 GLN 115 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.94 1ji5A1 GLN 115 HG2 -0.01 -0.12 0.03 -0.04 2.40 2.26 1ji5A1 GLN 115 HG3 -0.00 0.04 0.08 -0.04 2.39 2.47 1ji5A1 GLN 115 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 1ji5A1 GLN 115 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 1ji5A1 ASN 116 H 0.00 0.57 -0.11 -0.55 8.53 8.44 1ji5A1 ASN 116 HA 0.00 0.02 0.44 -0.75 4.76 4.48 1ji5A1 ASN 116 HB2 0.00 0.04 0.11 -0.04 2.88 3.00 1ji5A1 ASN 116 HB3 0.00 -0.03 0.03 -0.04 2.79 2.75 1ji5A1 ASN 116 HD21 0.00 -0.05 -0.08 -0.04 7.03 6.87 1ji5A1 ASN 116 HD22 0.00 -0.03 -0.10 -0.04 7.74 7.58 1ji5A1 SER 117 H 0.00 0.44 -0.41 -0.55 8.46 7.94 1ji5A1 SER 117 HA 0.00 0.11 0.65 -0.75 4.49 4.49 1ji5A1 SER 117 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 1ji5A1 SER 117 HB3 0.01 -0.07 0.17 -0.04 3.93 3.99 1ji5A1 ASP 118 H 0.00 0.35 -0.77 -0.55 8.40 7.43 1ji5A1 ASP 118 HA 0.00 0.03 0.35 -0.75 4.63 4.26 1ji5A1 ASP 118 HB2 0.00 0.02 -0.02 -0.04 2.71 2.67 1ji5A1 ASP 118 HB3 0.00 0.15 0.05 -0.04 2.70 2.86 1ji5A1 ASP 119 H 0.00 0.40 -0.07 -0.55 8.40 8.19 1ji5A1 ASP 119 HA 0.00 0.12 0.78 -0.75 4.63 4.78 1ji5A1 ASP 119 HB2 0.01 0.24 -0.17 -0.04 2.71 2.74 1ji5A1 ASP 119 HB3 0.01 0.06 0.13 -0.04 2.70 2.86 1ji5A1 GLU 120 H 0.00 0.28 -0.00 -0.55 8.60 8.33 1ji5A1 GLU 120 HA 0.00 0.10 0.43 -0.75 4.29 4.07 1ji5A1 GLU 120 HB2 -0.00 0.02 0.06 -0.04 2.09 2.12 1ji5A1 GLU 120 HB3 -0.00 0.07 0.09 -0.04 1.99 2.10 1ji5A1 GLU 120 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1ji5A1 GLU 120 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.28 1ji5A1 MET 121 H 0.00 0.11 -0.39 -0.55 8.47 7.64 1ji5A1 MET 121 HA 0.00 0.11 0.39 -0.75 4.52 4.27 1ji5A1 MET 121 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 1ji5A1 MET 121 HB3 0.01 0.07 -0.04 -0.04 2.03 2.03 1ji5A1 MET 121 HG2 0.00 0.09 0.02 -0.04 2.63 2.70 1ji5A1 MET 121 HG3 0.00 0.02 0.02 -0.04 2.56 2.57 1ji5A1 MET 121 HE3 0.00 -0.02 -0.11 -0.04 2.10 1.93 1ji5A1 THR 122 H 0.01 0.19 -0.10 -0.55 8.28 7.83 1ji5A1 THR 122 HA 0.02 0.05 0.34 -0.75 4.39 4.05 1ji5A1 THR 122 HB 0.02 0.13 0.08 -0.04 4.32 4.50 1ji5A1 THR 122 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1ji5A1 SER 123 H 0.01 0.28 -0.46 -0.55 8.46 7.75 1ji5A1 SER 123 HA 0.02 0.02 0.38 -0.75 4.49 4.15 1ji5A1 SER 123 HB2 0.00 0.03 0.08 -0.04 3.95 4.03 1ji5A1 SER 123 HB3 0.00 0.10 0.18 -0.04 3.93 4.17 1ji5A1 ASP 124 H 0.01 0.74 -0.09 -0.55 8.40 8.51 1ji5A1 ASP 124 HA 0.00 -0.02 0.41 -0.75 4.63 4.27 1ji5A1 ASP 124 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 1ji5A1 ASP 124 HB3 0.01 0.12 0.18 -0.04 2.70 2.97 1ji5A1 LEU 125 H 0.02 0.48 -0.17 -0.55 8.37 8.15 1ji5A1 LEU 125 HA 0.02 0.01 0.38 -0.75 4.35 4.01 1ji5A1 LEU 125 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 1ji5A1 LEU 125 HB3 0.03 0.16 0.18 -0.04 1.64 1.97 1ji5A1 LEU 125 HG 0.04 -0.01 -0.28 -0.04 1.64 1.34 1ji5A1 LEU 125 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1ji5A1 LEU 125 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1ji5A1 LEU 126 H 0.04 0.63 -0.11 -0.55 8.37 8.38 1ji5A1 LEU 126 HA 0.07 -0.03 0.40 -0.75 4.35 4.03 1ji5A1 LEU 126 HB2 0.04 0.14 0.16 -0.04 1.64 1.94 1ji5A1 LEU 126 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.58 1ji5A1 LEU 126 HG 0.07 -0.05 0.00 -0.04 1.64 1.63 1ji5A1 LEU 126 HD13 0.05 0.06 -0.03 -0.04 0.93 0.97 1ji5A1 LEU 126 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.73 1ji5A1 LEU 127 H 0.03 0.71 -0.14 -0.55 8.37 8.42 1ji5A1 LEU 127 HA 0.04 -0.04 0.39 -0.75 4.35 3.99 1ji5A1 LEU 127 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.63 1ji5A1 LEU 127 HB3 0.01 0.16 0.24 -0.04 1.64 2.01 1ji5A1 LEU 127 HG 0.01 0.03 -0.14 -0.04 1.64 1.50 1ji5A1 LEU 127 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1ji5A1 LEU 127 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1ji5A1 GLY 128 H 0.04 0.55 -0.24 -0.55 8.43 8.23 1ji5A1 GLY 128 HA2 0.05 -0.01 0.39 -0.51 4.01 3.93 1ji5A1 GLY 128 HA3 0.04 0.09 0.32 -0.51 4.01 3.96 1ji5A1 ILE 129 H 0.05 0.42 -0.07 -0.55 8.25 8.10 1ji5A1 ILE 129 HA 0.01 -0.01 0.40 -0.75 4.18 3.82 1ji5A1 ILE 129 HB 0.06 0.13 0.10 -0.04 1.89 2.14 1ji5A1 ILE 129 HG12 -0.07 -0.05 0.05 -0.04 1.49 1.38 1ji5A1 ILE 129 HG13 0.03 0.29 0.17 -0.04 1.21 1.65 1ji5A1 ILE 129 HG23 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1ji5A1 ILE 129 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1ji5A1 TYR 130 H 0.18 0.53 -0.28 -0.55 8.29 8.17 1ji5A1 TYR 130 HA 0.02 -0.03 0.37 -0.75 4.56 4.17 1ji5A1 TYR 130 HB2 0.02 0.07 0.11 -0.04 3.06 3.21 1ji5A1 TYR 130 HB3 0.02 0.19 0.17 -0.04 2.98 3.32 1ji5A1 TYR 130 HD2 0.02 0.01 -0.19 -0.04 7.15 6.95 1ji5A1 TYR 130 HE2 0.02 0.04 -0.00 -0.04 6.85 6.86 1ji5A1 THR 131 H 0.19 0.60 -0.03 -0.55 8.28 8.49 1ji5A1 THR 131 HA 0.17 -0.02 0.41 -0.75 4.39 4.20 1ji5A1 THR 131 HB 0.07 0.15 0.19 -0.04 4.32 4.69 1ji5A1 THR 131 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.14 1ji5A1 GLU 132 H 0.05 0.60 -0.15 -0.55 8.60 8.56 1ji5A1 GLU 132 HA -0.03 -0.02 0.36 -0.75 4.29 3.85 1ji5A1 GLU 132 HB2 0.05 0.04 0.11 -0.04 2.09 2.24 1ji5A1 GLU 132 HB3 0.04 0.13 0.22 -0.04 1.99 2.34 1ji5A1 GLU 132 HG2 0.11 -0.05 -0.20 -0.04 2.34 2.16 1ji5A1 GLU 132 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1ji5A1 LEU 133 H -0.01 0.76 0.03 -0.55 8.37 8.60 1ji5A1 LEU 133 HA -0.01 -0.04 0.44 -0.75 4.35 3.99 1ji5A1 LEU 133 HB2 -0.15 0.10 0.12 -0.04 1.64 1.66 1ji5A1 LEU 133 HB3 -0.18 -0.09 0.04 -0.04 1.64 1.37 1ji5A1 LEU 133 HG -0.03 0.34 0.07 -0.04 1.64 1.98 1ji5A1 LEU 133 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 1ji5A1 LEU 133 HD23 -0.27 -0.04 -0.02 -0.04 0.89 0.52 1ji5A1 GLU 134 H -0.03 0.69 -0.13 -0.55 8.60 8.59 1ji5A1 GLU 134 HA 0.04 -0.04 0.36 -0.75 4.29 3.90 1ji5A1 GLU 134 HB2 0.09 0.18 0.17 -0.04 2.09 2.49 1ji5A1 GLU 134 HB3 0.10 -0.06 -0.01 -0.04 1.99 1.98 1ji5A1 GLU 134 HG2 -0.09 -0.09 0.05 -0.04 2.34 2.18 1ji5A1 GLU 134 HG3 -0.08 0.21 0.03 -0.04 2.34 2.46 1ji5A1 LYS 135 H 0.07 0.50 -0.23 -0.55 8.42 8.20 1ji5A1 LYS 135 HA 0.38 0.01 0.48 -0.75 4.32 4.44 1ji5A1 LYS 135 HB2 0.08 0.09 0.15 -0.04 1.87 2.14 1ji5A1 LYS 135 HB3 -0.08 0.10 0.17 -0.04 1.79 1.94 1ji5A1 LYS 135 HG2 0.22 -0.05 -0.06 -0.04 1.46 1.53 1ji5A1 LYS 135 HG3 0.42 -0.03 0.05 -0.04 1.46 1.86 1ji5A1 LYS 135 HD2 0.07 0.01 0.01 -0.04 1.69 1.73 1ji5A1 LYS 135 HD3 -0.03 0.01 0.00 -0.04 1.68 1.61 1ji5A1 LYS 135 HE2 0.18 -0.02 -0.02 -0.04 2.99 3.09 1ji5A1 LYS 135 HE3 0.22 -0.01 -0.01 -0.04 2.99 3.16 1ji5A1 HIS 136 H 0.01 0.48 0.01 -0.55 8.41 8.37 1ji5A1 HIS 136 HA 0.02 -0.02 0.38 -0.75 4.63 4.26 1ji5A1 HIS 136 HB2 0.12 0.14 0.24 -0.04 3.26 3.73 1ji5A1 HIS 136 HB3 0.30 -0.06 -0.00 -0.04 3.20 3.40 1ji5A1 HIS 136 HD2 -0.06 -0.03 -0.15 -0.04 6.97 6.69 1ji5A1 HIS 136 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1ji5A1 ALA 137 H 0.25 0.80 -0.05 -0.55 8.40 8.86 1ji5A1 ALA 137 HA 0.18 -0.05 0.38 -0.75 4.34 4.10 1ji5A1 ALA 137 HB3 0.16 0.03 0.08 -0.04 1.41 1.64 1ji5A1 TRP 138 H 0.33 0.46 -0.32 -0.55 7.97 7.90 1ji5A1 TRP 138 HA 0.06 -0.01 0.45 -0.75 4.62 4.36 1ji5A1 TRP 138 HB2 0.04 -0.04 0.13 -0.04 3.23 3.32 1ji5A1 TRP 138 HB3 0.04 0.21 0.27 -0.04 3.23 3.71 1ji5A1 TRP 138 HD1 0.04 -0.05 -0.01 -0.04 7.22 7.16 1ji5A1 TRP 138 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 1ji5A1 TRP 138 HE3 0.01 0.05 0.12 -0.04 7.59 7.72 1ji5A1 TRP 138 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 1ji5A1 TRP 138 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1ji5A1 TRP 138 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 1ji5A1 MET 139 H -0.31 0.55 0.04 -0.55 8.47 8.21 1ji5A1 MET 139 HA -0.98 0.01 0.43 -0.75 4.52 3.23 1ji5A1 MET 139 HB2 -0.26 0.05 0.14 -0.04 2.15 2.03 1ji5A1 MET 139 HB3 -0.45 -0.05 0.03 -0.04 2.03 1.52 1ji5A1 MET 139 HG2 -1.98 -0.04 0.02 -0.04 2.63 0.59 1ji5A1 MET 139 HG3 -0.70 0.27 0.07 -0.04 2.56 2.16 1ji5A1 MET 139 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 1ji5A1 LEU 140 H -0.04 0.92 0.01 -0.55 8.37 8.71 1ji5A1 LEU 140 HA -0.04 -0.01 0.41 -0.75 4.35 3.95 1ji5A1 LEU 140 HB2 0.06 0.15 0.09 -0.04 1.64 1.91 1ji5A1 LEU 140 HB3 0.05 -0.01 -0.04 -0.04 1.64 1.60 1ji5A1 LEU 140 HG -0.01 0.01 0.02 -0.04 1.64 1.63 1ji5A1 LEU 140 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 1ji5A1 LEU 140 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.73 1ji5A1 ARG 141 H 0.06 0.78 -0.10 -0.55 8.46 8.65 1ji5A1 ARG 141 HA 0.08 -0.07 0.40 -0.75 4.34 4.00 1ji5A1 ARG 141 HB2 0.11 0.04 0.16 -0.04 1.90 2.17 1ji5A1 ARG 141 HB3 0.15 0.13 0.24 -0.04 1.80 2.28 1ji5A1 ARG 141 HG2 0.11 -0.00 -0.21 -0.04 1.67 1.53 1ji5A1 ARG 141 HG3 0.08 -0.10 0.05 -0.04 1.67 1.66 1ji5A1 ARG 141 HD2 0.14 0.01 -0.01 -0.04 3.22 3.31 1ji5A1 ARG 141 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.21 1ji5A1 ALA 142 H 0.01 0.82 -0.03 -0.55 8.40 8.65 1ji5A1 ALA 142 HA 0.09 -0.05 0.34 -0.75 4.34 3.96 1ji5A1 ALA 142 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1ji5A1 PHE 143 H 0.12 0.41 -0.54 -0.55 8.34 7.78 1ji5A1 PHE 143 HA -0.05 -0.03 0.41 -0.75 4.62 4.20 1ji5A1 PHE 143 HB2 -0.10 0.04 0.13 -0.04 3.15 3.18 1ji5A1 PHE 143 HB3 -0.05 0.28 0.20 -0.04 3.06 3.43 1ji5A1 PHE 143 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 1ji5A1 PHE 143 HE2 -0.04 -0.06 -0.04 -0.04 7.38 7.19 1ji5A1 PHE 143 HZ -0.04 -0.09 -0.02 -0.04 7.32 7.12 1ji5A1 LEU 144 H 0.09 0.35 -0.21 -0.55 8.37 8.05 1ji5A1 LEU 144 HA -0.14 0.01 0.59 -0.75 4.35 4.06 1ji5A1 LEU 144 HB2 0.05 0.11 0.26 -0.04 1.64 2.02 1ji5A1 LEU 144 HB3 0.01 -0.04 0.05 -0.04 1.64 1.61 1ji5A1 LEU 144 HG 0.04 -0.07 -0.00 -0.04 1.64 1.57 1ji5A1 LEU 144 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.91 1ji5A1 LEU 144 HD23 0.10 0.07 -0.13 -0.04 0.89 0.89 1ji5A1 ASN 145 H 0.02 0.26 0.09 -0.55 8.53 8.36 1ji5A1 ASN 145 HA 0.00 -0.03 0.13 -0.75 4.76 4.11 1ji5A1 ASN 145 HB2 0.05 0.08 -0.02 -0.04 2.88 2.95 1ji5A1 ASN 145 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 1ji5A1 ASN 145 HD21 0.05 -0.04 0.00 -0.04 7.03 7.00 1ji5A1 ASN 145 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.73