============================================================================= 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 -15.653 -19.422 -17.606 -99.200 -91.000 TRP6 13 1.020 -14.855 -17.504 -18.756 -99.200 -91.000 PHE 17 1.000 -5.172 -21.276 -16.473 -99.200 -91.000 HIS 21 0.900 -1.993 -19.631 -19.047 -99.200 -91.000 PHE 23 1.000 -5.493 -17.267 -28.932 -99.200 -91.000 HIS 24 0.900 0.998 -14.046 -21.259 -99.200 -91.000 TRP 25 1.040 2.929 -18.718 -22.559 -99.200 -91.000 TRP6 25 1.020 2.046 -20.867 -22.088 -99.200 -91.000 TYR 26 0.840 3.147 -20.626 -29.481 -99.200 -91.000 PHE 32 1.000 5.315 -9.634 -26.934 -99.200 -91.000 PHE 33 1.000 6.882 -5.152 -25.243 -99.200 -91.000 HIS 36 0.900 3.364 -11.371 -22.811 -99.200 -91.000 PHE 39 1.000 -4.322 -12.316 -26.309 -99.200 -91.000 TYR 43 0.840 -2.799 -15.920 -18.173 -99.200 -91.000 HIS 49 0.900 -15.165 -15.494 -14.829 -99.200 -91.000 TYR 71 0.840 -11.956 -29.232 -16.599 -99.200 -91.000 TYR 82 0.840 -0.096 -24.977 -31.072 -99.200 -91.000 TYR 97 0.840 -13.969 -13.363 -23.506 -99.200 -91.000 TYR 127 0.840 -25.237 -11.750 -21.271 -99.200 -91.000 HIS 133 0.900 -12.908 -8.443 -20.617 -99.200 -91.000 TRP 135 1.040 -16.859 -1.019 -26.281 -99.200 -91.000 TRP6 135 1.020 -16.247 -0.205 -24.141 -99.200 -91.000 PHE 140 1.000 -6.448 -4.426 -30.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ji5B1 GLN 4 HA 0.01 0.06 0.19 -0.75 4.36 3.86 1ji5B1 GLN 4 HB2 0.01 0.08 0.05 -0.04 2.15 2.24 1ji5B1 GLN 4 HB3 0.01 -0.30 0.01 -0.04 2.02 1.70 1ji5B1 GLN 4 HG2 0.01 0.09 0.07 -0.04 2.40 2.52 1ji5B1 GLN 4 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1ji5B1 GLN 4 HE21 0.01 0.10 0.08 -0.04 6.97 7.11 1ji5B1 GLN 4 HE22 0.01 0.07 0.05 -0.04 7.69 7.78 1ji5B1 VAL 5 H 0.01 0.21 0.14 -0.55 8.24 8.05 1ji5B1 VAL 5 HA 0.02 0.15 0.55 -0.75 4.13 4.09 1ji5B1 VAL 5 HB 0.02 0.03 0.09 -0.04 2.12 2.22 1ji5B1 VAL 5 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 1ji5B1 VAL 5 HG23 0.01 0.04 0.00 -0.04 0.95 0.96 1ji5B1 ILE 6 H 0.02 0.15 0.01 -0.55 8.25 7.87 1ji5B1 ILE 6 HA 0.03 0.04 0.33 -0.75 4.18 3.82 1ji5B1 ILE 6 HB 0.02 0.04 0.02 -0.04 1.89 1.93 1ji5B1 ILE 6 HG12 0.02 0.00 0.05 -0.04 1.49 1.52 1ji5B1 ILE 6 HG13 0.02 -0.07 0.10 -0.04 1.21 1.21 1ji5B1 ILE 6 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 1ji5B1 ILE 6 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1ji5B1 GLU 7 H 0.02 0.19 -0.71 -0.55 8.60 7.55 1ji5B1 GLU 7 HA 0.03 0.05 0.42 -0.75 4.29 4.04 1ji5B1 GLU 7 HB2 0.02 0.06 0.02 -0.04 2.09 2.14 1ji5B1 GLU 7 HB3 0.02 0.10 -0.06 -0.04 1.99 2.00 1ji5B1 GLU 7 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1ji5B1 GLU 7 HG3 0.02 0.01 -0.01 -0.04 2.34 2.31 1ji5B1 VAL 8 H 0.02 0.28 -0.16 -0.55 8.24 7.84 1ji5B1 VAL 8 HA 0.02 0.07 0.43 -0.75 4.13 3.90 1ji5B1 VAL 8 HB 0.03 0.06 0.22 -0.04 2.12 2.39 1ji5B1 VAL 8 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 1ji5B1 VAL 8 HG23 0.02 0.05 0.13 -0.04 0.95 1.11 1ji5B1 LEU 9 H 0.04 0.58 -0.07 -0.55 8.37 8.37 1ji5B1 LEU 9 HA 0.07 0.01 0.36 -0.75 4.35 4.03 1ji5B1 LEU 9 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 1ji5B1 LEU 9 HB3 0.05 -0.00 -0.08 -0.04 1.64 1.57 1ji5B1 LEU 9 HG 0.05 -0.02 0.02 -0.04 1.64 1.65 1ji5B1 LEU 9 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1ji5B1 LEU 9 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1ji5B1 ASN 10 H 0.05 0.70 -0.14 -0.55 8.53 8.60 1ji5B1 ASN 10 HA 0.08 -0.04 0.43 -0.75 4.76 4.48 1ji5B1 ASN 10 HB2 0.04 0.17 0.18 -0.04 2.88 3.23 1ji5B1 ASN 10 HB3 0.06 -0.03 0.02 -0.04 2.79 2.80 1ji5B1 ASN 10 HD21 0.03 0.10 -0.08 -0.04 7.03 7.04 1ji5B1 ASN 10 HD22 0.03 0.05 -0.11 -0.04 7.74 7.67 1ji5B1 LYS 11 H 0.04 0.52 -0.41 -0.55 8.42 8.01 1ji5B1 LYS 11 HA 0.04 0.04 0.48 -0.75 4.32 4.12 1ji5B1 LYS 11 HB2 0.02 0.11 0.13 -0.04 1.87 2.08 1ji5B1 LYS 11 HB3 0.01 0.10 0.11 -0.04 1.79 1.96 1ji5B1 LYS 11 HG2 -0.03 -0.18 0.04 -0.04 1.46 1.25 1ji5B1 LYS 11 HG3 0.00 0.13 0.02 -0.04 1.46 1.58 1ji5B1 LYS 11 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1ji5B1 LYS 11 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1ji5B1 LYS 11 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1ji5B1 LYS 11 HE3 -0.06 -0.11 0.02 -0.04 2.99 2.80 1ji5B1 GLN 12 H 0.05 0.44 -0.15 -0.55 8.47 8.26 1ji5B1 GLN 12 HA -0.04 -0.01 0.43 -0.75 4.36 3.98 1ji5B1 GLN 12 HB2 0.12 0.24 0.28 -0.04 2.15 2.75 1ji5B1 GLN 12 HB3 0.29 -0.07 -0.02 -0.04 2.02 2.18 1ji5B1 GLN 12 HG2 0.05 0.11 0.00 -0.04 2.40 2.52 1ji5B1 GLN 12 HG3 0.12 -0.05 -0.02 -0.04 2.39 2.40 1ji5B1 GLN 12 HE21 -0.16 -0.01 -0.02 -0.04 6.97 6.74 1ji5B1 GLN 12 HE22 -0.06 0.03 -0.06 -0.04 7.69 7.56 1ji5B1 VAL 13 H 0.10 0.62 -0.08 -0.55 8.24 8.33 1ji5B1 VAL 13 HA 0.14 -0.01 0.31 -0.75 4.13 3.82 1ji5B1 VAL 13 HB 0.13 0.12 0.17 -0.04 2.12 2.50 1ji5B1 VAL 13 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 1ji5B1 VAL 13 HG23 0.09 0.07 -0.00 -0.04 0.95 1.07 1ji5B1 ALA 14 H 0.06 0.53 -0.20 -0.55 8.40 8.24 1ji5B1 ALA 14 HA -0.35 -0.04 0.39 -0.75 4.34 3.58 1ji5B1 ALA 14 HB3 0.12 0.05 0.14 -0.04 1.41 1.68 1ji5B1 ASP 15 H -0.08 0.82 -0.05 -0.55 8.40 8.54 1ji5B1 ASP 15 HA -0.14 -0.08 0.45 -0.75 4.63 4.10 1ji5B1 ASP 15 HB2 -0.35 0.12 0.23 -0.04 2.71 2.67 1ji5B1 ASP 15 HB3 -0.42 -0.06 0.03 -0.04 2.70 2.21 1ji5B1 TRP 16 H -0.07 0.88 -0.01 -0.55 7.97 8.22 1ji5B1 TRP 16 HA 0.01 -0.05 0.39 -0.75 4.62 4.22 1ji5B1 TRP 16 HB2 -0.04 0.15 0.10 -0.04 3.23 3.40 1ji5B1 TRP 16 HB3 0.03 -0.01 -0.01 -0.04 3.23 3.19 1ji5B1 TRP 16 HD1 -0.02 0.01 -0.20 -0.04 7.22 6.96 1ji5B1 TRP 16 HE1 -0.17 -0.02 -0.03 -0.04 10.20 9.94 1ji5B1 TRP 16 HE3 0.11 -0.06 0.08 -0.04 7.59 7.67 1ji5B1 TRP 16 HZ2 -0.37 0.00 -0.03 -0.04 7.44 7.01 1ji5B1 TRP 16 HZ3 0.16 0.00 -0.03 -0.04 7.13 7.22 1ji5B1 TRP 16 HH2 -0.29 0.00 -0.03 -0.04 7.19 6.83 1ji5B1 SER 17 H -0.09 0.67 -0.22 -0.55 8.46 8.26 1ji5B1 SER 17 HA -0.08 -0.02 0.39 -0.75 4.49 4.03 1ji5B1 SER 17 HB2 -0.67 0.14 0.16 -0.04 3.95 3.54 1ji5B1 SER 17 HB3 -0.44 -0.11 0.02 -0.04 3.93 3.36 1ji5B1 VAL 18 H -0.08 0.59 -0.14 -0.55 8.24 8.06 1ji5B1 VAL 18 HA -0.01 -0.01 0.44 -0.75 4.13 3.79 1ji5B1 VAL 18 HB -0.08 0.09 0.16 -0.04 2.12 2.26 1ji5B1 VAL 18 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 1ji5B1 VAL 18 HG23 -0.03 0.11 0.03 -0.04 0.95 1.02 1ji5B1 LEU 19 H -0.02 0.69 0.01 -0.55 8.37 8.51 1ji5B1 LEU 19 HA -0.08 -0.04 0.33 -0.75 4.35 3.80 1ji5B1 LEU 19 HB2 0.17 0.12 0.18 -0.04 1.64 2.07 1ji5B1 LEU 19 HB3 0.28 -0.02 -0.06 -0.04 1.64 1.79 1ji5B1 LEU 19 HG 0.09 -0.02 -0.04 -0.04 1.64 1.63 1ji5B1 LEU 19 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.71 1ji5B1 LEU 19 HD23 -0.50 0.02 -0.13 -0.04 0.89 0.25 1ji5B1 PHE 20 H 0.26 0.69 -0.27 -0.55 8.34 8.47 1ji5B1 PHE 20 HA 0.10 -0.04 0.37 -0.75 4.62 4.30 1ji5B1 PHE 20 HB2 0.06 0.02 0.09 -0.04 3.15 3.28 1ji5B1 PHE 20 HB3 -0.03 0.26 0.19 -0.04 3.06 3.43 1ji5B1 PHE 20 HD2 -0.05 0.03 -0.03 -0.04 7.28 7.19 1ji5B1 PHE 20 HE2 -0.11 -0.00 -0.02 -0.04 7.38 7.21 1ji5B1 PHE 20 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 1ji5B1 THR 21 H 0.10 0.44 -0.12 -0.55 8.28 8.16 1ji5B1 THR 21 HA -0.32 0.03 0.48 -0.75 4.39 3.84 1ji5B1 THR 21 HB -0.04 0.06 0.14 -0.04 4.32 4.44 1ji5B1 THR 21 HG23 -0.01 -0.02 -0.00 -0.04 1.22 1.14 1ji5B1 LYS 22 H -0.15 0.76 0.04 -0.55 8.42 8.52 1ji5B1 LYS 22 HA -0.35 -0.04 0.45 -0.75 4.32 3.62 1ji5B1 LYS 22 HB2 -0.23 0.04 0.04 -0.04 1.87 1.68 1ji5B1 LYS 22 HB3 -0.33 0.07 0.07 -0.04 1.79 1.56 1ji5B1 LYS 22 HG2 -1.05 -0.03 -0.09 -0.04 1.46 0.25 1ji5B1 LYS 22 HG3 -0.49 -0.10 0.09 -0.04 1.46 0.92 1ji5B1 LYS 22 HD2 -0.18 0.06 -0.15 -0.04 1.69 1.37 1ji5B1 LYS 22 HD3 -0.25 -0.05 -0.12 -0.04 1.68 1.22 1ji5B1 LYS 22 HE2 -0.11 -0.10 -0.09 -0.04 2.99 2.65 1ji5B1 LYS 22 HE3 -0.05 -0.05 -0.10 -0.04 2.99 2.74 1ji5B1 LEU 23 H -0.26 0.79 -0.22 -0.55 8.37 8.13 1ji5B1 LEU 23 HA -0.51 -0.02 0.48 -0.75 4.35 3.55 1ji5B1 LEU 23 HB2 -0.07 0.18 0.10 -0.04 1.64 1.81 1ji5B1 LEU 23 HB3 0.01 -0.00 0.01 -0.04 1.64 1.61 1ji5B1 LEU 23 HG -0.13 0.05 -0.01 -0.04 1.64 1.51 1ji5B1 LEU 23 HD13 0.17 -0.04 -0.33 -0.04 0.93 0.69 1ji5B1 LEU 23 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.75 1ji5B1 HIS 24 H -0.36 0.41 -0.20 -0.55 8.41 7.71 1ji5B1 HIS 24 HA -0.85 0.04 0.49 -0.75 4.63 3.55 1ji5B1 HIS 24 HB2 -0.85 0.19 0.28 -0.04 3.26 2.84 1ji5B1 HIS 24 HB3 -2.24 -0.05 -0.02 -0.04 3.20 0.84 1ji5B1 HIS 24 HD2 -0.46 -0.02 0.01 -0.04 6.97 6.45 1ji5B1 HIS 24 HE1 -2.39 -0.02 -0.03 -0.04 7.75 5.27 1ji5B1 ASN 25 H -0.35 0.57 -0.07 -0.55 8.53 8.13 1ji5B1 ASN 25 HA 0.28 0.02 0.41 -0.75 4.76 4.72 1ji5B1 ASN 25 HB2 -0.04 0.03 0.13 -0.04 2.88 2.96 1ji5B1 ASN 25 HB3 -0.18 0.19 0.22 -0.04 2.79 2.97 1ji5B1 ASN 25 HD21 -0.68 -0.02 -0.04 -0.04 7.03 6.25 1ji5B1 ASN 25 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.67 1ji5B1 PHE 26 H -0.21 0.54 -0.10 -0.55 8.34 8.02 1ji5B1 PHE 26 HA -0.13 -0.03 0.31 -0.75 4.62 4.02 1ji5B1 PHE 26 HB2 -1.03 0.10 0.10 -0.04 3.15 2.29 1ji5B1 PHE 26 HB3 -1.47 -0.06 -0.02 -0.04 3.06 1.48 1ji5B1 PHE 26 HD2 -0.44 -0.07 -0.08 -0.04 7.28 6.64 1ji5B1 PHE 26 HE2 -0.18 0.01 0.03 -0.04 7.38 7.20 1ji5B1 PHE 26 HZ -0.14 0.00 -0.01 -0.04 7.32 7.13 1ji5B1 HIS 27 H -0.11 0.39 -0.46 -0.55 8.41 7.68 1ji5B1 HIS 27 HA 0.22 -0.02 0.44 -0.75 4.63 4.52 1ji5B1 HIS 27 HB2 -0.09 0.02 0.11 -0.04 3.26 3.26 1ji5B1 HIS 27 HB3 -0.60 0.16 0.28 -0.04 3.20 3.00 1ji5B1 HIS 27 HD2 -0.19 -0.02 -0.03 -0.04 6.97 6.68 1ji5B1 HIS 27 HE1 -0.85 -0.06 -0.02 -0.04 7.75 6.78 1ji5B1 TRP 28 H -0.02 0.61 -0.13 -0.55 7.97 7.89 1ji5B1 TRP 28 HA -0.04 0.06 0.59 -0.75 4.62 4.48 1ji5B1 TRP 28 HB2 -0.15 0.03 0.16 -0.04 3.23 3.23 1ji5B1 TRP 28 HB3 -0.28 -0.08 0.04 -0.04 3.23 2.87 1ji5B1 TRP 28 HD1 0.03 0.01 -0.09 -0.04 7.22 7.13 1ji5B1 TRP 28 HE1 0.22 -0.04 -0.02 -0.04 10.20 10.32 1ji5B1 TRP 28 HE3 0.06 -0.01 -0.07 -0.04 7.59 7.52 1ji5B1 TRP 28 HZ2 0.17 -0.02 -0.01 -0.04 7.44 7.53 1ji5B1 TRP 28 HZ3 0.05 -0.03 -0.05 -0.04 7.13 7.06 1ji5B1 TRP 28 HH2 -0.03 -0.03 -0.02 -0.04 7.19 7.07 1ji5B1 TYR 29 H 0.34 0.71 0.10 -0.55 8.29 8.89 1ji5B1 TYR 29 HA 0.19 0.19 0.84 -0.75 4.56 5.03 1ji5B1 TYR 29 HB2 0.15 0.04 0.00 -0.04 3.06 3.22 1ji5B1 TYR 29 HB3 0.12 -0.08 0.06 -0.04 2.98 3.03 1ji5B1 TYR 29 HD2 0.20 0.04 0.02 -0.04 7.15 7.37 1ji5B1 TYR 29 HE2 0.29 -0.02 -0.01 -0.04 6.85 7.08 1ji5B1 VAL 30 H 0.26 0.42 -0.23 -0.55 8.24 8.14 1ji5B1 VAL 30 HA 0.16 -0.07 0.33 -0.75 4.13 3.79 1ji5B1 VAL 30 HB 0.36 0.18 0.07 -0.04 2.12 2.70 1ji5B1 VAL 30 HG13 0.18 0.02 -0.11 -0.04 0.97 1.01 1ji5B1 VAL 30 HG23 0.18 -0.06 -0.05 -0.04 0.95 0.98 1ji5B1 LYS 31 H 0.14 0.10 0.22 -0.55 8.42 8.32 1ji5B1 LYS 31 HA 0.15 0.16 0.66 -0.75 4.32 4.53 1ji5B1 LYS 31 HB2 0.05 -0.06 0.02 -0.04 1.87 1.85 1ji5B1 LYS 31 HB3 0.01 -0.09 0.14 -0.04 1.79 1.81 1ji5B1 LYS 31 HG2 0.04 0.13 -0.06 -0.04 1.46 1.52 1ji5B1 LYS 31 HG3 0.12 0.26 -0.57 -0.04 1.46 1.23 1ji5B1 LYS 31 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.63 1ji5B1 LYS 31 HD3 0.01 -0.07 0.01 -0.04 1.68 1.58 1ji5B1 LYS 31 HE2 0.17 0.09 0.00 -0.04 2.99 3.21 1ji5B1 LYS 31 HE3 0.08 -0.08 0.01 -0.04 2.99 2.96 1ji5B1 GLY 32 H -0.00 0.21 0.20 -0.55 8.43 8.29 1ji5B1 GLY 32 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1ji5B1 GLY 32 HA3 0.06 0.20 1.04 -0.51 4.01 4.80 1ji5B1 PRO 33 HA 0.08 0.13 0.55 -0.51 4.44 4.69 1ji5B1 PRO 33 HB2 0.06 0.07 0.13 -0.04 2.28 2.50 1ji5B1 PRO 33 HB3 0.04 0.05 0.15 -0.04 2.02 2.23 1ji5B1 PRO 33 HG2 0.05 0.05 0.00 -0.04 2.03 2.10 1ji5B1 PRO 33 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1ji5B1 PRO 33 HD2 0.04 0.11 0.29 -0.04 3.68 4.09 1ji5B1 PRO 33 HD3 0.03 0.16 0.21 -0.04 3.65 4.01 1ji5B1 GLN 34 H 0.10 0.09 -0.56 -0.55 8.47 7.55 1ji5B1 GLN 34 HA 0.11 0.21 0.76 -0.75 4.36 4.68 1ji5B1 GLN 34 HB2 0.14 0.02 -0.04 -0.04 2.15 2.23 1ji5B1 GLN 34 HB3 0.17 0.00 0.09 -0.04 2.02 2.24 1ji5B1 GLN 34 HG2 0.10 -0.08 -0.15 -0.04 2.40 2.24 1ji5B1 GLN 34 HG3 0.21 0.05 -0.02 -0.04 2.39 2.58 1ji5B1 GLN 34 HE21 0.09 0.04 -0.03 -0.04 6.97 7.03 1ji5B1 GLN 34 HE22 0.06 -0.03 -0.11 -0.04 7.69 7.56 1ji5B1 PHE 35 H 0.16 0.41 -0.40 -0.55 8.34 7.96 1ji5B1 PHE 35 HA -0.05 0.06 0.14 -0.75 4.62 4.02 1ji5B1 PHE 35 HB2 -0.17 0.08 0.08 -0.04 3.15 3.09 1ji5B1 PHE 35 HB3 -0.38 -0.11 0.13 -0.04 3.06 2.66 1ji5B1 PHE 35 HD2 -1.01 -0.03 -0.14 -0.04 7.28 6.06 1ji5B1 PHE 35 HE2 -0.41 0.10 -0.03 -0.04 7.38 7.00 1ji5B1 PHE 35 HZ -0.61 0.03 -0.01 -0.04 7.32 6.70 1ji5B1 PHE 36 H 0.02 0.16 -0.08 -0.55 8.34 7.89 1ji5B1 PHE 36 HA -0.26 0.09 0.35 -0.75 4.62 4.05 1ji5B1 PHE 36 HB2 0.06 -0.02 0.06 -0.04 3.15 3.21 1ji5B1 PHE 36 HB3 0.02 0.05 -0.03 -0.04 3.06 3.06 1ji5B1 PHE 36 HD2 0.11 0.01 0.03 -0.04 7.28 7.39 1ji5B1 PHE 36 HE2 0.13 0.02 0.01 -0.04 7.38 7.50 1ji5B1 PHE 36 HZ 0.07 0.02 0.01 -0.04 7.32 7.38 1ji5B1 THR 37 H 0.10 0.10 -0.30 -0.55 8.28 7.63 1ji5B1 THR 37 HA -0.03 0.07 0.45 -0.75 4.39 4.13 1ji5B1 THR 37 HB -0.03 0.02 0.08 -0.04 4.32 4.35 1ji5B1 THR 37 HG23 0.07 -0.00 0.03 -0.04 1.22 1.28 1ji5B1 LEU 38 H -0.15 0.74 -0.06 -0.55 8.37 8.35 1ji5B1 LEU 38 HA -0.53 0.00 0.56 -0.75 4.35 3.63 1ji5B1 LEU 38 HB2 -0.15 0.19 0.06 -0.04 1.64 1.71 1ji5B1 LEU 38 HB3 -0.37 -0.02 -0.08 -0.04 1.64 1.13 1ji5B1 LEU 38 HG -0.14 -0.04 -0.03 -0.04 1.64 1.38 1ji5B1 LEU 38 HD13 -0.76 -0.01 -0.02 -0.04 0.93 0.10 1ji5B1 LEU 38 HD23 -0.07 -0.04 -0.02 -0.04 0.89 0.71 1ji5B1 HIS 39 H -0.27 1.01 0.08 -0.55 8.41 8.69 1ji5B1 HIS 39 HA -0.11 0.11 0.44 -0.75 4.63 4.32 1ji5B1 HIS 39 HB2 -1.27 -0.00 0.01 -0.04 3.26 1.96 1ji5B1 HIS 39 HB3 -0.52 0.01 0.10 -0.04 3.20 2.75 1ji5B1 HIS 39 HD2 -0.02 -0.04 -0.08 -0.04 6.97 6.78 1ji5B1 HIS 39 HE1 -0.44 -0.02 -0.03 -0.04 7.75 7.22 1ji5B1 GLU 40 H -0.11 0.40 -0.36 -0.55 8.60 7.98 1ji5B1 GLU 40 HA -0.15 0.03 0.43 -0.75 4.29 3.85 1ji5B1 GLU 40 HB2 -0.02 0.10 0.14 -0.04 2.09 2.26 1ji5B1 GLU 40 HB3 -0.11 0.13 0.20 -0.04 1.99 2.16 1ji5B1 GLU 40 HG2 -0.11 -0.04 -0.17 -0.04 2.34 1.98 1ji5B1 GLU 40 HG3 -0.08 -0.04 0.01 -0.04 2.34 2.20 1ji5B1 LYS 41 H -0.27 0.57 0.05 -0.55 8.42 8.21 1ji5B1 LYS 41 HA -0.22 -0.02 0.36 -0.75 4.32 3.69 1ji5B1 LYS 41 HB2 -0.35 0.14 0.19 -0.04 1.87 1.81 1ji5B1 LYS 41 HB3 -0.61 0.04 0.14 -0.04 1.79 1.32 1ji5B1 LYS 41 HG2 -0.34 0.01 -0.02 -0.04 1.46 1.06 1ji5B1 LYS 41 HG3 -0.25 -0.06 -0.09 -0.04 1.46 1.02 1ji5B1 LYS 41 HD2 -0.15 -0.04 0.06 -0.04 1.69 1.52 1ji5B1 LYS 41 HD3 -0.19 0.04 0.02 -0.04 1.68 1.50 1ji5B1 LYS 41 HE2 -0.10 0.02 -0.03 -0.04 2.99 2.84 1ji5B1 LYS 41 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.83 1ji5B1 PHE 42 H -0.44 0.66 -0.21 -0.55 8.34 7.80 1ji5B1 PHE 42 HA -0.15 -0.06 0.39 -0.75 4.62 4.05 1ji5B1 PHE 42 HB2 -0.03 0.17 0.08 -0.04 3.15 3.33 1ji5B1 PHE 42 HB3 -0.05 0.07 0.05 -0.04 3.06 3.09 1ji5B1 PHE 42 HD2 -0.00 0.03 -0.17 -0.04 7.28 7.09 1ji5B1 PHE 42 HE2 0.01 -0.03 -0.12 -0.04 7.38 7.20 1ji5B1 PHE 42 HZ -0.04 -0.06 -0.09 -0.04 7.32 7.09 1ji5B1 GLU 43 H -0.30 0.49 -0.18 -0.55 8.60 8.06 1ji5B1 GLU 43 HA -2.29 -0.01 0.42 -0.75 4.29 1.66 1ji5B1 GLU 43 HB2 -0.93 0.05 0.15 -0.04 2.09 1.32 1ji5B1 GLU 43 HB3 -0.45 0.19 0.20 -0.04 1.99 1.89 1ji5B1 GLU 43 HG2 -0.43 -0.02 -0.19 -0.04 2.34 1.66 1ji5B1 GLU 43 HG3 -0.92 -0.07 0.04 -0.04 2.34 1.35 1ji5B1 GLU 44 H -0.34 0.52 -0.18 -0.55 8.60 8.05 1ji5B1 GLU 44 HA -0.24 -0.00 0.44 -0.75 4.29 3.74 1ji5B1 GLU 44 HB2 -0.16 -0.03 0.08 -0.04 2.09 1.94 1ji5B1 GLU 44 HB3 -0.18 0.30 0.26 -0.04 1.99 2.33 1ji5B1 GLU 44 HG2 -0.06 -0.02 -0.25 -0.04 2.34 1.97 1ji5B1 GLU 44 HG3 -0.07 -0.05 -0.00 -0.04 2.34 2.18 1ji5B1 LEU 45 H -0.19 0.58 -0.06 -0.55 8.37 8.14 1ji5B1 LEU 45 HA -0.05 -0.01 0.43 -0.75 4.35 3.97 1ji5B1 LEU 45 HB2 0.00 0.14 0.22 -0.04 1.64 1.96 1ji5B1 LEU 45 HB3 0.09 -0.05 -0.04 -0.04 1.64 1.61 1ji5B1 LEU 45 HG 0.12 -0.05 -0.01 -0.04 1.64 1.67 1ji5B1 LEU 45 HD13 -0.36 0.00 -0.03 -0.04 0.93 0.50 1ji5B1 LEU 45 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1ji5B1 TYR 46 H -0.31 0.72 -0.01 -0.55 8.29 8.14 1ji5B1 TYR 46 HA 0.02 -0.00 0.50 -0.75 4.56 4.33 1ji5B1 TYR 46 HB2 -0.34 -0.03 0.15 -0.04 3.06 2.80 1ji5B1 TYR 46 HB3 -0.29 -0.02 0.06 -0.04 2.98 2.69 1ji5B1 TYR 46 HD2 -0.40 -0.02 -0.43 -0.04 7.15 6.26 1ji5B1 TYR 46 HE2 -0.83 -0.01 -0.04 -0.04 6.85 5.92 1ji5B1 THR 47 H -0.31 0.46 -0.40 -0.55 8.28 7.48 1ji5B1 THR 47 HA 0.14 0.02 0.48 -0.75 4.39 4.28 1ji5B1 THR 47 HB -0.16 0.17 0.20 -0.04 4.32 4.49 1ji5B1 THR 47 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 1ji5B1 GLU 48 H -0.09 0.50 -0.10 -0.55 8.60 8.36 1ji5B1 GLU 48 HA -0.24 0.00 0.39 -0.75 4.29 3.69 1ji5B1 GLU 48 HB2 -0.04 0.17 0.21 -0.04 2.09 2.39 1ji5B1 GLU 48 HB3 -0.16 -0.08 -0.01 -0.04 1.99 1.70 1ji5B1 GLU 48 HG2 -0.10 -0.06 0.04 -0.04 2.34 2.19 1ji5B1 GLU 48 HG3 -0.06 0.16 0.07 -0.04 2.34 2.48 1ji5B1 SER 49 H 0.03 0.61 -0.13 -0.55 8.46 8.42 1ji5B1 SER 49 HA -0.32 -0.04 0.38 -0.75 4.49 3.76 1ji5B1 SER 49 HB2 0.59 -0.03 0.06 -0.04 3.95 4.54 1ji5B1 SER 49 HB3 0.34 0.10 0.10 -0.04 3.93 4.44 1ji5B1 ALA 50 H 0.17 0.60 -0.25 -0.55 8.40 8.37 1ji5B1 ALA 50 HA -0.04 -0.05 0.34 -0.75 4.34 3.84 1ji5B1 ALA 50 HB3 0.14 0.06 0.12 -0.04 1.41 1.68 1ji5B1 THR 51 H -0.21 0.43 -0.34 -0.55 8.28 7.60 1ji5B1 THR 51 HA -0.15 -0.00 0.42 -0.75 4.39 3.91 1ji5B1 THR 51 HB -0.55 0.20 0.21 -0.04 4.32 4.14 1ji5B1 THR 51 HG23 -0.21 -0.03 -0.09 -0.04 1.22 0.85 1ji5B1 HIS 52 H -0.75 0.56 -0.02 -0.55 8.41 7.65 1ji5B1 HIS 52 HA -0.30 -0.05 0.40 -0.75 4.63 3.92 1ji5B1 HIS 52 HB2 -1.32 0.16 0.17 -0.04 3.26 2.24 1ji5B1 HIS 52 HB3 -1.02 -0.09 0.02 -0.04 3.20 2.07 1ji5B1 HIS 52 HD2 -1.99 -0.05 -0.11 -0.04 6.97 4.78 1ji5B1 HIS 52 HE1 -0.20 -0.02 -0.02 -0.04 7.75 7.46 1ji5B1 ILE 53 H -0.14 0.60 -0.13 -0.55 8.25 8.03 1ji5B1 ILE 53 HA 0.03 -0.05 0.32 -0.75 4.18 3.72 1ji5B1 ILE 53 HB -0.09 0.19 0.10 -0.04 1.89 2.05 1ji5B1 ILE 53 HG12 0.06 -0.03 -0.06 -0.04 1.49 1.42 1ji5B1 ILE 53 HG13 0.05 0.20 -0.08 -0.04 1.21 1.34 1ji5B1 ILE 53 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.69 1ji5B1 ILE 53 HD13 -0.14 -0.00 -0.16 -0.04 0.88 0.54 1ji5B1 ASP 54 H -0.08 0.47 -0.30 -0.55 8.40 7.95 1ji5B1 ASP 54 HA -0.02 0.05 0.58 -0.75 4.63 4.49 1ji5B1 ASP 54 HB2 -0.05 0.05 0.10 -0.04 2.71 2.77 1ji5B1 ASP 54 HB3 -0.05 0.07 0.11 -0.04 2.70 2.78 1ji5B1 GLU 55 H -0.06 0.58 0.06 -0.55 8.60 8.64 1ji5B1 GLU 55 HA -0.02 0.04 0.38 -0.75 4.29 3.94 1ji5B1 GLU 55 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.14 1ji5B1 GLU 55 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1ji5B1 GLU 55 HG2 -0.05 -0.04 0.02 -0.04 2.34 2.23 1ji5B1 GLU 55 HG3 -0.09 0.50 0.08 -0.04 2.34 2.79 1ji5B1 ILE 56 H 0.00 0.64 -0.01 -0.55 8.25 8.33 1ji5B1 ILE 56 HA 0.04 -0.01 0.37 -0.75 4.18 3.82 1ji5B1 ILE 56 HB 0.07 0.11 0.06 -0.04 1.89 2.09 1ji5B1 ILE 56 HG12 0.07 -0.06 0.00 -0.04 1.49 1.46 1ji5B1 ILE 56 HG13 0.03 0.07 0.10 -0.04 1.21 1.37 1ji5B1 ILE 56 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.86 1ji5B1 ILE 56 HD13 0.19 -0.02 -0.13 -0.04 0.88 0.88 1ji5B1 ALA 57 H 0.03 0.49 -0.18 -0.55 8.40 8.20 1ji5B1 ALA 57 HA 0.04 -0.06 0.37 -0.75 4.34 3.93 1ji5B1 ALA 57 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 1ji5B1 GLU 58 H 0.01 0.70 -0.18 -0.55 8.60 8.58 1ji5B1 GLU 58 HA 0.01 0.00 0.43 -0.75 4.29 3.97 1ji5B1 GLU 58 HB2 -0.00 0.10 0.11 -0.04 2.09 2.26 1ji5B1 GLU 58 HB3 0.00 -0.08 0.10 -0.04 1.99 1.97 1ji5B1 GLU 58 HG2 0.00 -0.10 0.04 -0.04 2.34 2.24 1ji5B1 GLU 58 HG3 -0.01 0.48 0.15 -0.04 2.34 2.92 1ji5B1 ARG 59 H 0.02 0.37 -0.57 -0.55 8.46 7.72 1ji5B1 ARG 59 HA 0.01 0.06 0.58 -0.75 4.34 4.23 1ji5B1 ARG 59 HB2 0.02 0.04 0.07 -0.04 1.90 1.98 1ji5B1 ARG 59 HB3 0.03 0.15 0.27 -0.04 1.80 2.21 1ji5B1 ARG 59 HG2 0.02 -0.06 -0.03 -0.04 1.67 1.56 1ji5B1 ARG 59 HG3 0.02 -0.05 -0.23 -0.04 1.67 1.37 1ji5B1 ARG 59 HD2 0.01 0.01 0.10 -0.04 3.22 3.31 1ji5B1 ARG 59 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1ji5B1 ILE 60 H 0.03 0.63 0.11 -0.55 8.25 8.47 1ji5B1 ILE 60 HA 0.02 -0.01 0.35 -0.75 4.18 3.79 1ji5B1 ILE 60 HB 0.03 -0.11 0.04 -0.04 1.89 1.81 1ji5B1 ILE 60 HG12 0.03 0.34 0.00 -0.04 1.49 1.82 1ji5B1 ILE 60 HG13 0.02 -0.04 -0.67 -0.04 1.21 0.48 1ji5B1 ILE 60 HG23 0.04 0.07 -0.01 -0.04 0.93 0.99 1ji5B1 ILE 60 HD13 0.04 -0.03 -0.22 -0.04 0.88 0.63 1ji5B1 LEU 61 H 0.02 0.50 -0.40 -0.55 8.37 7.94 1ji5B1 LEU 61 HA 0.01 0.20 0.37 -0.75 4.35 4.18 1ji5B1 LEU 61 HB2 0.01 0.28 0.14 -0.04 1.64 2.04 1ji5B1 LEU 61 HB3 0.01 0.09 0.04 -0.04 1.64 1.74 1ji5B1 LEU 61 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 1ji5B1 LEU 61 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1ji5B1 LEU 61 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1ji5B1 ALA 62 H 0.01 0.32 -0.52 -0.55 8.40 7.66 1ji5B1 ALA 62 HA 0.01 0.05 0.56 -0.75 4.34 4.20 1ji5B1 ALA 62 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 1ji5B1 ILE 63 H 0.01 0.28 -0.35 -0.55 8.25 7.64 1ji5B1 ILE 63 HA 0.01 0.20 0.94 -0.75 4.18 4.58 1ji5B1 ILE 63 HB 0.01 -0.03 0.22 -0.04 1.89 2.04 1ji5B1 ILE 63 HG12 0.01 0.08 0.19 -0.04 1.49 1.74 1ji5B1 ILE 63 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 1ji5B1 ILE 63 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 1ji5B1 ILE 63 HD13 0.02 -0.05 -0.02 -0.04 0.88 0.78 1ji5B1 GLY 64 H 0.01 0.29 -0.47 -0.55 8.43 7.71 1ji5B1 GLY 64 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 1ji5B1 GLY 64 HA3 0.01 0.00 0.39 -0.51 4.01 3.90 1ji5B1 GLY 65 H 0.01 0.57 -0.21 -0.55 8.43 8.26 1ji5B1 GLY 65 HA2 0.01 0.09 0.61 -0.51 4.01 4.21 1ji5B1 GLY 65 HA3 0.02 -0.12 0.22 -0.51 4.01 3.61 1ji5B1 LYS 66 H 0.01 0.12 0.03 -0.55 8.42 8.03 1ji5B1 LYS 66 HA 0.01 0.25 0.82 -0.75 4.32 4.65 1ji5B1 LYS 66 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 1ji5B1 LYS 66 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 1ji5B1 LYS 66 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 1ji5B1 LYS 66 HG3 0.00 0.06 -0.04 -0.04 1.46 1.44 1ji5B1 LYS 66 HD2 0.01 -0.25 -1.13 -0.04 1.69 0.27 1ji5B1 LYS 66 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.50 1ji5B1 LYS 66 HE2 0.01 0.08 -0.16 -0.04 2.99 2.87 1ji5B1 LYS 66 HE3 0.00 0.10 -0.10 -0.04 2.99 2.96 1ji5B1 PRO 67 HA 0.05 -0.06 0.49 -0.51 4.44 4.41 1ji5B1 PRO 67 HB2 0.06 0.11 -0.04 -0.04 2.28 2.37 1ji5B1 PRO 67 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 1ji5B1 PRO 67 HG2 0.02 0.01 0.03 -0.04 2.03 2.06 1ji5B1 PRO 67 HG3 0.02 0.06 -0.01 -0.04 2.03 2.06 1ji5B1 PRO 67 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 1ji5B1 PRO 67 HD3 0.02 0.17 -0.12 -0.04 3.65 3.68 1ji5B1 VAL 68 H 0.07 0.06 0.19 -0.55 8.24 8.02 1ji5B1 VAL 68 HA -0.02 0.05 0.43 -0.75 4.13 3.84 1ji5B1 VAL 68 HB -0.05 -0.09 0.01 -0.04 2.12 1.94 1ji5B1 VAL 68 HG13 0.03 0.02 0.04 -0.04 0.97 1.03 1ji5B1 VAL 68 HG23 0.28 0.01 0.10 -0.04 0.95 1.29 1ji5B1 ALA 69 H -0.12 0.08 0.10 -0.55 8.40 7.91 1ji5B1 ALA 69 HA -0.05 0.17 0.69 -0.75 4.34 4.39 1ji5B1 ALA 69 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1ji5B1 THR 70 H -0.71 0.26 0.05 -0.55 8.28 7.34 1ji5B1 THR 70 HA -0.17 0.24 0.70 -0.75 4.39 4.41 1ji5B1 THR 70 HB -0.12 -0.04 0.13 -0.04 4.32 4.25 1ji5B1 THR 70 HG23 -0.09 0.04 -0.14 -0.04 1.22 0.98 1ji5B1 MET 71 H -0.07 0.26 0.13 -0.55 8.47 8.24 1ji5B1 MET 71 HA 0.22 0.11 0.45 -0.75 4.52 4.54 1ji5B1 MET 71 HB2 0.03 0.00 0.10 -0.04 2.15 2.23 1ji5B1 MET 71 HB3 0.09 0.06 0.04 -0.04 2.03 2.19 1ji5B1 MET 71 HG2 0.18 0.05 0.02 -0.04 2.63 2.84 1ji5B1 MET 71 HG3 0.07 -0.04 0.07 -0.04 2.56 2.63 1ji5B1 MET 71 HE3 0.08 0.01 0.00 -0.04 2.10 2.15 1ji5B1 LYS 72 H -0.07 0.05 -0.20 -0.55 8.42 7.64 1ji5B1 LYS 72 HA -0.01 0.11 0.33 -0.75 4.32 4.00 1ji5B1 LYS 72 HB2 -0.03 0.04 0.08 -0.04 1.87 1.91 1ji5B1 LYS 72 HB3 -0.07 -0.10 0.06 -0.04 1.79 1.65 1ji5B1 LYS 72 HG2 -0.03 0.04 -0.36 -0.04 1.46 1.07 1ji5B1 LYS 72 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.41 1ji5B1 LYS 72 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 1ji5B1 LYS 72 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 1ji5B1 LYS 72 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1ji5B1 LYS 72 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1ji5B1 GLU 73 H -0.16 0.04 -0.20 -0.55 8.60 7.73 1ji5B1 GLU 73 HA -0.04 0.11 0.39 -0.75 4.29 3.99 1ji5B1 GLU 73 HB2 -0.26 -0.02 0.10 -0.04 2.09 1.87 1ji5B1 GLU 73 HB3 -0.07 0.07 0.01 -0.04 1.99 1.95 1ji5B1 GLU 73 HG2 -0.06 0.07 0.00 -0.04 2.34 2.31 1ji5B1 GLU 73 HG3 -0.12 -0.10 0.04 -0.04 2.34 2.12 1ji5B1 TYR 74 H -0.29 0.40 -0.15 -0.55 8.29 7.71 1ji5B1 TYR 74 HA 0.00 -0.03 0.35 -0.75 4.56 4.13 1ji5B1 TYR 74 HB2 0.01 0.13 0.21 -0.04 3.06 3.36 1ji5B1 TYR 74 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1ji5B1 TYR 74 HD2 0.01 -0.05 -0.05 -0.04 7.15 7.02 1ji5B1 TYR 74 HE2 -0.00 0.03 -0.19 -0.04 6.85 6.64 1ji5B1 LEU 75 H 0.10 0.59 -0.19 -0.55 8.37 8.33 1ji5B1 LEU 75 HA 0.06 0.01 0.41 -0.75 4.35 4.07 1ji5B1 LEU 75 HB2 0.04 0.14 0.18 -0.04 1.64 1.96 1ji5B1 LEU 75 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 1ji5B1 LEU 75 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 1ji5B1 LEU 75 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 1ji5B1 LEU 75 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1ji5B1 GLU 76 H 0.03 0.35 -0.11 -0.55 8.60 8.32 1ji5B1 GLU 76 HA 0.02 0.10 0.57 -0.75 4.29 4.23 1ji5B1 GLU 76 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 1ji5B1 GLU 76 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 1ji5B1 GLU 76 HG2 0.00 0.25 0.27 -0.04 2.34 2.82 1ji5B1 GLU 76 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 1ji5B1 ILE 77 H 0.05 0.26 -0.37 -0.55 8.25 7.64 1ji5B1 ILE 77 HA 0.02 0.22 1.06 -0.75 4.18 4.72 1ji5B1 ILE 77 HB 0.03 -0.03 -0.01 -0.04 1.89 1.84 1ji5B1 ILE 77 HG12 0.05 -0.02 -0.32 -0.04 1.49 1.17 1ji5B1 ILE 77 HG13 0.03 -0.02 -0.05 -0.04 1.21 1.13 1ji5B1 ILE 77 HG23 0.07 -0.03 -0.09 -0.04 0.93 0.84 1ji5B1 ILE 77 HD13 0.05 -0.04 -0.18 -0.04 0.88 0.68 1ji5B1 SER 78 H 0.05 0.72 0.24 -0.55 8.46 8.93 1ji5B1 SER 78 HA -0.01 -0.03 0.45 -0.75 4.49 4.14 1ji5B1 SER 78 HB2 -0.00 -0.08 -0.14 -0.04 3.95 3.68 1ji5B1 SER 78 HB3 0.02 0.16 0.09 -0.04 3.93 4.15 1ji5B1 SER 79 H -0.05 0.05 0.19 -0.55 8.46 8.10 1ji5B1 SER 79 HA -0.02 0.26 0.77 -0.75 4.49 4.75 1ji5B1 SER 79 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 1ji5B1 SER 79 HB3 -0.03 0.08 0.04 -0.04 3.93 3.99 1ji5B1 ILE 80 H -0.06 0.00 -0.09 -0.55 8.25 7.55 1ji5B1 ILE 80 HA -0.07 0.10 0.58 -0.75 4.18 4.03 1ji5B1 ILE 80 HB -0.09 -0.02 0.02 -0.04 1.89 1.77 1ji5B1 ILE 80 HG12 -0.14 -0.13 0.05 -0.04 1.49 1.23 1ji5B1 ILE 80 HG13 -0.19 0.05 0.03 -0.04 1.21 1.05 1ji5B1 ILE 80 HG23 -0.11 0.01 -0.26 -0.04 0.93 0.53 1ji5B1 ILE 80 HD13 -0.15 0.02 -0.05 -0.04 0.88 0.66 1ji5B1 GLN 81 H -0.05 0.12 0.11 -0.55 8.47 8.11 1ji5B1 GLN 81 HA -0.02 0.09 0.46 -0.75 4.36 4.13 1ji5B1 GLN 81 HB2 -0.02 0.01 0.12 -0.04 2.15 2.22 1ji5B1 GLN 81 HB3 -0.02 -0.05 0.16 -0.04 2.02 2.07 1ji5B1 GLN 81 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 1ji5B1 GLN 81 HG3 -0.01 0.18 -0.07 -0.04 2.39 2.45 1ji5B1 GLN 81 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1ji5B1 GLN 81 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1ji5B1 GLU 82 H -0.02 0.17 0.15 -0.55 8.60 8.35 1ji5B1 GLU 82 HA -0.07 -0.01 0.28 -0.75 4.29 3.74 1ji5B1 GLU 82 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 1ji5B1 GLU 82 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 1ji5B1 GLU 82 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.28 1ji5B1 GLU 82 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 1ji5B1 ALA 83 H -0.12 0.04 0.11 -0.55 8.40 7.89 1ji5B1 ALA 83 HA -0.01 0.07 0.52 -0.75 4.34 4.17 1ji5B1 ALA 83 HB3 -0.10 0.00 0.10 -0.04 1.41 1.37 1ji5B1 ALA 84 H -0.01 0.12 0.21 -0.55 8.40 8.18 1ji5B1 ALA 84 HA 0.06 0.03 0.44 -0.75 4.34 4.12 1ji5B1 ALA 84 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 1ji5B1 TYR 85 H 0.26 0.07 0.11 -0.55 8.29 8.18 1ji5B1 TYR 85 HA -0.07 0.21 0.72 -0.75 4.56 4.66 1ji5B1 TYR 85 HB2 -0.09 -0.00 0.09 -0.04 3.06 3.02 1ji5B1 TYR 85 HB3 -0.21 -0.07 0.15 -0.04 2.98 2.80 1ji5B1 TYR 85 HD2 -0.32 -0.05 0.03 -0.04 7.15 6.77 1ji5B1 TYR 85 HE2 0.09 -0.00 -0.01 -0.04 6.85 6.88 1ji5B1 GLY 86 H -0.05 0.14 0.11 -0.55 8.43 8.09 1ji5B1 GLY 86 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 1ji5B1 GLY 86 HA3 -0.00 0.05 0.33 -0.51 4.01 3.88 1ji5B1 GLU 87 H -0.09 0.06 -0.38 -0.55 8.60 7.65 1ji5B1 GLU 87 HA -0.07 0.06 0.26 -0.75 4.29 3.78 1ji5B1 GLU 87 HB2 -0.32 0.00 -0.06 -0.04 2.09 1.67 1ji5B1 GLU 87 HB3 -0.25 -0.11 0.03 -0.04 1.99 1.61 1ji5B1 GLU 87 HG2 -0.18 -0.02 -0.09 -0.04 2.34 2.01 1ji5B1 GLU 87 HG3 -0.08 0.01 -0.06 -0.04 2.34 2.16 1ji5B1 THR 88 H -0.09 0.01 0.17 -0.55 8.28 7.82 1ji5B1 THR 88 HA -0.02 0.31 0.76 -0.75 4.39 4.69 1ji5B1 THR 88 HB -0.03 -0.36 0.13 -0.04 4.32 4.01 1ji5B1 THR 88 HG23 0.00 -0.02 0.16 -0.04 1.22 1.32 1ji5B1 ALA 89 H 0.02 0.25 0.21 -0.55 8.40 8.33 1ji5B1 ALA 89 HA 0.07 0.13 0.46 -0.75 4.34 4.24 1ji5B1 ALA 89 HB3 0.09 0.07 0.18 -0.04 1.41 1.72 1ji5B1 GLU 90 H 0.04 0.11 -0.00 -0.55 8.60 8.20 1ji5B1 GLU 90 HA 0.13 0.14 0.39 -0.75 4.29 4.20 1ji5B1 GLU 90 HB2 0.01 0.05 -0.08 -0.04 2.09 2.03 1ji5B1 GLU 90 HB3 0.02 0.13 0.07 -0.04 1.99 2.17 1ji5B1 GLU 90 HG2 0.01 -0.15 0.13 -0.04 2.34 2.28 1ji5B1 GLU 90 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 1ji5B1 GLY 91 H -0.02 -0.06 -0.36 -0.55 8.43 7.44 1ji5B1 GLY 91 HA2 -0.03 0.10 0.37 -0.51 4.01 3.94 1ji5B1 GLY 91 HA3 -0.07 -0.07 0.31 -0.51 4.01 3.67 1ji5B1 MET 92 H -0.18 0.69 -0.24 -0.55 8.47 8.20 1ji5B1 MET 92 HA -0.63 0.01 0.40 -0.75 4.52 3.55 1ji5B1 MET 92 HB2 -0.09 0.16 0.16 -0.04 2.15 2.33 1ji5B1 MET 92 HB3 -0.85 -0.04 0.00 -0.04 2.03 1.11 1ji5B1 MET 92 HG2 -2.03 -0.05 -0.04 -0.04 2.63 0.47 1ji5B1 MET 92 HG3 -0.55 0.12 -0.03 -0.04 2.56 2.07 1ji5B1 MET 92 HE3 -0.15 0.01 -0.24 -0.04 2.10 1.67 1ji5B1 VAL 93 H 0.09 0.47 -0.11 -0.55 8.24 8.14 1ji5B1 VAL 93 HA 0.17 0.01 0.36 -0.75 4.13 3.91 1ji5B1 VAL 93 HB 0.17 0.07 0.12 -0.04 2.12 2.43 1ji5B1 VAL 93 HG13 0.11 -0.00 -0.07 -0.04 0.97 0.97 1ji5B1 VAL 93 HG23 0.10 0.09 0.05 -0.04 0.95 1.14 1ji5B1 GLU 94 H 0.04 0.69 -0.15 -0.55 8.60 8.63 1ji5B1 GLU 94 HA 0.03 -0.00 0.40 -0.75 4.29 3.97 1ji5B1 GLU 94 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 1ji5B1 GLU 94 HB3 0.00 0.12 0.19 -0.04 1.99 2.26 1ji5B1 GLU 94 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.21 1ji5B1 GLU 94 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 1ji5B1 ALA 95 H 0.01 0.63 -0.18 -0.55 8.40 8.31 1ji5B1 ALA 95 HA 0.02 -0.00 0.40 -0.75 4.34 4.00 1ji5B1 ALA 95 HB3 0.12 0.03 0.13 -0.04 1.41 1.65 1ji5B1 ILE 96 H 0.08 0.62 0.06 -0.55 8.25 8.46 1ji5B1 ILE 96 HA -0.16 0.03 0.49 -0.75 4.18 3.79 1ji5B1 ILE 96 HB -0.41 -0.05 0.06 -0.04 1.89 1.45 1ji5B1 ILE 96 HG12 -0.47 -0.03 -0.34 -0.04 1.49 0.61 1ji5B1 ILE 96 HG13 -0.12 -0.03 -0.05 -0.04 1.21 0.97 1ji5B1 ILE 96 HG23 -0.03 0.06 0.01 -0.04 0.93 0.94 1ji5B1 ILE 96 HD13 0.08 -0.01 0.09 -0.04 0.88 1.00 1ji5B1 MET 97 H -0.06 0.49 -0.34 -0.55 8.47 8.01 1ji5B1 MET 97 HA -0.10 -0.02 0.41 -0.75 4.52 4.06 1ji5B1 MET 97 HB2 0.00 0.10 0.11 -0.04 2.15 2.33 1ji5B1 MET 97 HB3 0.01 0.16 0.16 -0.04 2.03 2.31 1ji5B1 MET 97 HG2 0.05 -0.06 -0.17 -0.04 2.63 2.40 1ji5B1 MET 97 HG3 0.07 -0.05 0.09 -0.04 2.56 2.62 1ji5B1 MET 97 HE3 0.04 0.00 -0.04 -0.04 2.10 2.06 1ji5B1 LYS 98 H -0.02 0.54 -0.16 -0.55 8.42 8.22 1ji5B1 LYS 98 HA 0.01 -0.00 0.45 -0.75 4.32 4.02 1ji5B1 LYS 98 HB2 -0.01 0.22 0.21 -0.04 1.87 2.25 1ji5B1 LYS 98 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 1ji5B1 LYS 98 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1ji5B1 LYS 98 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1ji5B1 LYS 98 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1ji5B1 LYS 98 HD3 0.01 0.28 -0.05 -0.04 1.68 1.88 1ji5B1 LYS 98 HE2 -0.00 0.04 0.03 -0.04 2.99 3.01 1ji5B1 LYS 98 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 1ji5B1 ASP 99 H -0.07 0.41 -0.18 -0.55 8.40 8.02 1ji5B1 ASP 99 HA -0.05 0.01 0.37 -0.75 4.63 4.20 1ji5B1 ASP 99 HB2 -0.15 0.08 0.22 -0.04 2.71 2.82 1ji5B1 ASP 99 HB3 -0.10 -0.06 -0.02 -0.04 2.70 2.49 1ji5B1 TYR 100 H -0.00 0.67 -0.20 -0.55 8.29 8.20 1ji5B1 TYR 100 HA -0.10 -0.01 0.41 -0.75 4.56 4.10 1ji5B1 TYR 100 HB2 0.01 0.19 0.21 -0.04 3.06 3.43 1ji5B1 TYR 100 HB3 0.01 -0.07 -0.00 -0.04 2.98 2.88 1ji5B1 TYR 100 HD2 -0.00 -0.04 -0.06 -0.04 7.15 7.01 1ji5B1 TYR 100 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.70 1ji5B1 GLU 101 H 0.08 0.57 -0.08 -0.55 8.60 8.63 1ji5B1 GLU 101 HA -0.00 -0.01 0.45 -0.75 4.29 3.97 1ji5B1 GLU 101 HB2 0.03 0.14 0.21 -0.04 2.09 2.42 1ji5B1 GLU 101 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1ji5B1 GLU 101 HG2 0.05 -0.05 0.05 -0.04 2.34 2.34 1ji5B1 GLU 101 HG3 0.08 0.07 0.11 -0.04 2.34 2.56 1ji5B1 MET 102 H -0.00 0.73 -0.09 -0.55 8.47 8.55 1ji5B1 MET 102 HA -0.01 0.00 0.46 -0.75 4.52 4.22 1ji5B1 MET 102 HB2 -0.04 0.11 0.09 -0.04 2.15 2.27 1ji5B1 MET 102 HB3 -0.03 -0.05 0.09 -0.04 2.03 2.00 1ji5B1 MET 102 HG2 -0.01 -0.07 0.04 -0.04 2.63 2.56 1ji5B1 MET 102 HG3 -0.01 0.27 0.07 -0.04 2.56 2.84 1ji5B1 MET 102 HE3 -0.02 0.01 -0.22 -0.04 2.10 1.82 1ji5B1 MET 103 H -0.04 0.36 -0.64 -0.55 8.47 7.60 1ji5B1 MET 103 HA -0.08 0.04 0.65 -0.75 4.52 4.37 1ji5B1 MET 103 HB2 -0.13 0.25 0.17 -0.04 2.15 2.40 1ji5B1 MET 103 HB3 -0.14 -0.02 -0.02 -0.04 2.03 1.81 1ji5B1 MET 103 HG2 -0.19 -0.07 0.05 -0.04 2.63 2.37 1ji5B1 MET 103 HG3 -0.25 -0.00 -0.01 -0.04 2.56 2.25 1ji5B1 MET 103 HE3 -0.10 -0.01 -0.04 -0.04 2.10 1.91 1ji5B1 LEU 104 H -0.08 0.42 -0.04 -0.55 8.37 8.12 1ji5B1 LEU 104 HA -0.24 0.01 0.45 -0.75 4.35 3.81 1ji5B1 LEU 104 HB2 -0.10 0.21 0.24 -0.04 1.64 1.95 1ji5B1 LEU 104 HB3 -0.28 -0.05 0.04 -0.04 1.64 1.30 1ji5B1 LEU 104 HG -0.19 0.18 0.03 -0.04 1.64 1.62 1ji5B1 LEU 104 HD13 -0.18 -0.01 0.00 -0.04 0.93 0.70 1ji5B1 LEU 104 HD23 -1.01 -0.02 0.04 -0.04 0.89 -0.14 1ji5B1 VAL 105 H 0.00 0.38 -0.21 -0.55 8.24 7.87 1ji5B1 VAL 105 HA 0.09 0.02 0.38 -0.75 4.13 3.86 1ji5B1 VAL 105 HB 0.03 -0.03 0.04 -0.04 2.12 2.13 1ji5B1 VAL 105 HG13 0.02 0.05 0.07 -0.04 0.97 1.07 1ji5B1 VAL 105 HG23 0.00 0.11 0.02 -0.04 0.95 1.04 1ji5B1 GLU 106 H 0.00 0.34 -0.18 -0.55 8.60 8.21 1ji5B1 GLU 106 HA 0.02 0.01 0.37 -0.75 4.29 3.94 1ji5B1 GLU 106 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1ji5B1 GLU 106 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.93 1ji5B1 GLU 106 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1ji5B1 GLU 106 HG3 -0.02 0.14 0.11 -0.04 2.34 2.52 1ji5B1 LEU 107 H 0.06 0.45 -0.54 -0.55 8.37 7.80 1ji5B1 LEU 107 HA 0.07 0.00 0.51 -0.75 4.35 4.18 1ji5B1 LEU 107 HB2 0.21 0.21 0.24 -0.04 1.64 2.25 1ji5B1 LEU 107 HB3 0.26 -0.07 -0.03 -0.04 1.64 1.75 1ji5B1 LEU 107 HG 0.04 0.07 -0.01 -0.04 1.64 1.70 1ji5B1 LEU 107 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 1ji5B1 LEU 107 HD23 0.11 -0.02 0.01 -0.04 0.89 0.95 1ji5B1 LYS 108 H 0.19 0.64 0.09 -0.55 8.42 8.79 1ji5B1 LYS 108 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 1ji5B1 LYS 108 HB2 0.07 0.09 0.18 -0.04 1.87 2.17 1ji5B1 LYS 108 HB3 0.02 -0.04 0.05 -0.04 1.79 1.77 1ji5B1 LYS 108 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 1ji5B1 LYS 108 HG3 0.35 0.30 0.08 -0.04 1.46 2.16 1ji5B1 LYS 108 HD2 0.25 -0.01 -0.04 -0.04 1.69 1.84 1ji5B1 LYS 108 HD3 0.10 -0.01 0.00 -0.04 1.68 1.74 1ji5B1 LYS 108 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1ji5B1 LYS 108 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.85 1ji5B1 LYS 109 H 0.05 0.62 -0.14 -0.55 8.42 8.39 1ji5B1 LYS 109 HA 0.02 -0.01 0.38 -0.75 4.32 3.95 1ji5B1 LYS 109 HB2 0.02 0.15 0.11 -0.04 1.87 2.12 1ji5B1 LYS 109 HB3 0.02 -0.04 0.02 -0.04 1.79 1.74 1ji5B1 LYS 109 HG2 0.02 -0.05 0.03 -0.04 1.46 1.41 1ji5B1 LYS 109 HG3 0.03 0.20 0.03 -0.04 1.46 1.68 1ji5B1 LYS 109 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1ji5B1 LYS 109 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 1ji5B1 LYS 109 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.85 1ji5B1 LYS 109 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1ji5B1 GLY 110 H 0.04 0.47 -0.31 -0.55 8.43 8.08 1ji5B1 GLY 110 HA2 0.02 -0.05 0.40 -0.51 4.01 3.88 1ji5B1 GLY 110 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 1ji5B1 MET 111 H 0.02 0.64 -0.14 -0.55 8.47 8.44 1ji5B1 MET 111 HA 0.01 -0.04 0.53 -0.75 4.52 4.27 1ji5B1 MET 111 HB2 -0.02 0.15 0.13 -0.04 2.15 2.37 1ji5B1 MET 111 HB3 -0.02 -0.08 0.04 -0.04 2.03 1.93 1ji5B1 MET 111 HG2 0.01 -0.03 0.06 -0.04 2.63 2.63 1ji5B1 MET 111 HG3 0.03 0.17 -0.03 -0.04 2.56 2.68 1ji5B1 MET 111 HE3 -0.12 0.02 -0.24 -0.04 2.10 1.72 1ji5B1 GLU 112 H 0.00 0.56 -0.12 -0.55 8.60 8.49 1ji5B1 GLU 112 HA -0.00 0.00 0.43 -0.75 4.29 3.96 1ji5B1 GLU 112 HB2 0.01 0.22 0.29 -0.04 2.09 2.56 1ji5B1 GLU 112 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1ji5B1 GLU 112 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1ji5B1 GLU 112 HG3 0.00 -0.01 0.02 -0.04 2.34 2.30 1ji5B1 ILE 113 H 0.01 0.55 -0.00 -0.55 8.25 8.25 1ji5B1 ILE 113 HA 0.01 0.02 0.36 -0.75 4.18 3.81 1ji5B1 ILE 113 HB 0.01 0.01 0.06 -0.04 1.89 1.92 1ji5B1 ILE 113 HG12 0.01 -0.06 -0.13 -0.04 1.49 1.26 1ji5B1 ILE 113 HG13 0.01 0.07 -0.12 -0.04 1.21 1.13 1ji5B1 ILE 113 HG23 0.01 0.13 0.10 -0.04 0.93 1.13 1ji5B1 ILE 113 HD13 0.01 -0.01 -0.28 -0.04 0.88 0.56 1ji5B1 ALA 114 H 0.01 0.44 -0.38 -0.55 8.40 7.92 1ji5B1 ALA 114 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 1ji5B1 ALA 114 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 1ji5B1 GLN 115 H 0.00 0.73 -0.13 -0.55 8.47 8.53 1ji5B1 GLN 115 HA -0.00 -0.16 0.35 -0.75 4.36 3.80 1ji5B1 GLN 115 HB2 -0.00 0.25 0.24 -0.04 2.15 2.59 1ji5B1 GLN 115 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.94 1ji5B1 GLN 115 HG2 -0.01 -0.13 0.03 -0.04 2.40 2.26 1ji5B1 GLN 115 HG3 -0.01 0.08 0.10 -0.04 2.39 2.52 1ji5B1 GLN 115 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 1ji5B1 GLN 115 HE22 -0.01 -0.05 0.00 -0.04 7.69 7.59 1ji5B1 ASN 116 H 0.00 0.57 -0.12 -0.55 8.53 8.44 1ji5B1 ASN 116 HA 0.00 0.02 0.43 -0.75 4.76 4.45 1ji5B1 ASN 116 HB2 0.00 0.04 0.12 -0.04 2.88 3.00 1ji5B1 ASN 116 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 1ji5B1 ASN 116 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.88 1ji5B1 ASN 116 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.60 1ji5B1 SER 117 H 0.00 0.45 -0.39 -0.55 8.46 7.97 1ji5B1 SER 117 HA 0.00 0.11 0.66 -0.75 4.49 4.50 1ji5B1 SER 117 HB2 0.01 0.02 0.11 -0.04 3.95 4.04 1ji5B1 SER 117 HB3 0.01 -0.07 0.17 -0.04 3.93 3.99 1ji5B1 ASP 118 H 0.00 0.37 -0.74 -0.55 8.40 7.49 1ji5B1 ASP 118 HA 0.00 0.03 0.35 -0.75 4.63 4.26 1ji5B1 ASP 118 HB2 0.00 0.02 -0.03 -0.04 2.71 2.66 1ji5B1 ASP 118 HB3 0.00 0.17 0.06 -0.04 2.70 2.89 1ji5B1 ASP 119 H 0.00 0.41 -0.06 -0.55 8.40 8.21 1ji5B1 ASP 119 HA 0.00 0.13 0.78 -0.75 4.63 4.78 1ji5B1 ASP 119 HB2 0.01 0.24 -0.19 -0.04 2.71 2.72 1ji5B1 ASP 119 HB3 0.01 0.06 0.13 -0.04 2.70 2.86 1ji5B1 GLU 120 H 0.00 0.28 -0.01 -0.55 8.60 8.33 1ji5B1 GLU 120 HA -0.00 0.10 0.43 -0.75 4.29 4.06 1ji5B1 GLU 120 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1ji5B1 GLU 120 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 1ji5B1 GLU 120 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1ji5B1 GLU 120 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1ji5B1 MET 121 H 0.00 0.11 -0.40 -0.55 8.47 7.64 1ji5B1 MET 121 HA 0.00 0.11 0.40 -0.75 4.52 4.28 1ji5B1 MET 121 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 1ji5B1 MET 121 HB3 0.01 0.07 -0.03 -0.04 2.03 2.03 1ji5B1 MET 121 HG2 0.00 0.09 0.02 -0.04 2.63 2.70 1ji5B1 MET 121 HG3 0.00 0.02 0.02 -0.04 2.56 2.57 1ji5B1 MET 121 HE3 0.00 -0.01 -0.10 -0.04 2.10 1.95 1ji5B1 THR 122 H 0.01 0.19 -0.10 -0.55 8.28 7.83 1ji5B1 THR 122 HA 0.02 0.05 0.34 -0.75 4.39 4.04 1ji5B1 THR 122 HB 0.01 0.13 0.08 -0.04 4.32 4.49 1ji5B1 THR 122 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1ji5B1 SER 123 H 0.01 0.28 -0.46 -0.55 8.46 7.74 1ji5B1 SER 123 HA 0.01 0.02 0.36 -0.75 4.49 4.13 1ji5B1 SER 123 HB2 0.00 0.03 0.09 -0.04 3.95 4.02 1ji5B1 SER 123 HB3 -0.00 0.08 0.16 -0.04 3.93 4.13 1ji5B1 ASP 124 H 0.01 0.70 -0.13 -0.55 8.40 8.43 1ji5B1 ASP 124 HA 0.00 -0.02 0.41 -0.75 4.63 4.27 1ji5B1 ASP 124 HB2 0.00 0.05 0.17 -0.04 2.71 2.90 1ji5B1 ASP 124 HB3 0.01 0.12 0.19 -0.04 2.70 2.97 1ji5B1 LEU 125 H 0.02 0.49 -0.15 -0.55 8.37 8.18 1ji5B1 LEU 125 HA 0.02 0.01 0.37 -0.75 4.35 4.00 1ji5B1 LEU 125 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 1ji5B1 LEU 125 HB3 0.02 0.16 0.18 -0.04 1.64 1.96 1ji5B1 LEU 125 HG 0.04 -0.01 -0.29 -0.04 1.64 1.34 1ji5B1 LEU 125 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1ji5B1 LEU 125 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1ji5B1 LEU 126 H 0.03 0.64 -0.10 -0.55 8.37 8.40 1ji5B1 LEU 126 HA 0.06 -0.04 0.40 -0.75 4.35 4.03 1ji5B1 LEU 126 HB2 0.04 0.13 0.15 -0.04 1.64 1.92 1ji5B1 LEU 126 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 1ji5B1 LEU 126 HG 0.07 -0.04 0.00 -0.04 1.64 1.63 1ji5B1 LEU 126 HD13 0.05 0.05 -0.03 -0.04 0.93 0.96 1ji5B1 LEU 126 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.72 1ji5B1 LEU 127 H 0.03 0.71 -0.15 -0.55 8.37 8.41 1ji5B1 LEU 127 HA 0.03 -0.04 0.38 -0.75 4.35 3.97 1ji5B1 LEU 127 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.63 1ji5B1 LEU 127 HB3 0.01 0.18 0.25 -0.04 1.64 2.03 1ji5B1 LEU 127 HG 0.01 0.02 -0.14 -0.04 1.64 1.48 1ji5B1 LEU 127 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.82 1ji5B1 LEU 127 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1ji5B1 GLY 128 H 0.04 0.55 -0.24 -0.55 8.43 8.23 1ji5B1 GLY 128 HA2 0.04 -0.01 0.40 -0.51 4.01 3.93 1ji5B1 GLY 128 HA3 0.04 0.09 0.32 -0.51 4.01 3.95 1ji5B1 ILE 129 H 0.05 0.41 -0.07 -0.55 8.25 8.09 1ji5B1 ILE 129 HA -0.02 -0.01 0.40 -0.75 4.18 3.80 1ji5B1 ILE 129 HB 0.06 0.12 0.10 -0.04 1.89 2.14 1ji5B1 ILE 129 HG12 -0.11 -0.05 0.05 -0.04 1.49 1.34 1ji5B1 ILE 129 HG13 0.02 0.28 0.16 -0.04 1.21 1.62 1ji5B1 ILE 129 HG23 -0.12 -0.02 -0.01 -0.04 0.93 0.73 1ji5B1 ILE 129 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1ji5B1 TYR 130 H 0.18 0.55 -0.24 -0.55 8.29 8.22 1ji5B1 TYR 130 HA 0.02 -0.03 0.36 -0.75 4.56 4.15 1ji5B1 TYR 130 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 1ji5B1 TYR 130 HB3 0.01 0.19 0.16 -0.04 2.98 3.31 1ji5B1 TYR 130 HD2 0.02 0.01 -0.17 -0.04 7.15 6.97 1ji5B1 TYR 130 HE2 0.02 0.05 -0.00 -0.04 6.85 6.87 1ji5B1 THR 131 H 0.18 0.58 -0.06 -0.55 8.28 8.43 1ji5B1 THR 131 HA 0.16 -0.02 0.42 -0.75 4.39 4.19 1ji5B1 THR 131 HB 0.06 0.16 0.20 -0.04 4.32 4.71 1ji5B1 THR 131 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 1ji5B1 GLU 132 H 0.05 0.59 -0.14 -0.55 8.60 8.55 1ji5B1 GLU 132 HA -0.03 -0.02 0.35 -0.75 4.29 3.83 1ji5B1 GLU 132 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 1ji5B1 GLU 132 HB3 0.03 0.13 0.23 -0.04 1.99 2.34 1ji5B1 GLU 132 HG2 0.10 -0.05 -0.19 -0.04 2.34 2.17 1ji5B1 GLU 132 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 1ji5B1 LEU 133 H -0.02 0.76 0.04 -0.55 8.37 8.60 1ji5B1 LEU 133 HA -0.02 -0.04 0.45 -0.75 4.35 3.98 1ji5B1 LEU 133 HB2 -0.16 0.09 0.10 -0.04 1.64 1.64 1ji5B1 LEU 133 HB3 -0.19 -0.09 0.04 -0.04 1.64 1.36 1ji5B1 LEU 133 HG -0.04 0.32 0.06 -0.04 1.64 1.94 1ji5B1 LEU 133 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.73 1ji5B1 LEU 133 HD23 -0.28 -0.04 -0.02 -0.04 0.89 0.51 1ji5B1 GLU 134 H -0.04 0.69 -0.13 -0.55 8.60 8.57 1ji5B1 GLU 134 HA 0.04 -0.04 0.37 -0.75 4.29 3.90 1ji5B1 GLU 134 HB2 0.08 0.19 0.18 -0.04 2.09 2.50 1ji5B1 GLU 134 HB3 0.09 -0.06 -0.01 -0.04 1.99 1.97 1ji5B1 GLU 134 HG2 -0.11 -0.09 0.05 -0.04 2.34 2.16 1ji5B1 GLU 134 HG3 -0.14 0.22 0.04 -0.04 2.34 2.42 1ji5B1 LYS 135 H 0.06 0.51 -0.21 -0.55 8.42 8.23 1ji5B1 LYS 135 HA 0.39 0.01 0.49 -0.75 4.32 4.46 1ji5B1 LYS 135 HB2 0.08 0.08 0.14 -0.04 1.87 2.13 1ji5B1 LYS 135 HB3 -0.08 0.11 0.17 -0.04 1.79 1.94 1ji5B1 LYS 135 HG2 0.19 -0.05 -0.08 -0.04 1.46 1.48 1ji5B1 LYS 135 HG3 0.44 -0.03 0.05 -0.04 1.46 1.88 1ji5B1 LYS 135 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 1ji5B1 LYS 135 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 1ji5B1 LYS 135 HE2 0.16 -0.02 -0.02 -0.04 2.99 3.07 1ji5B1 LYS 135 HE3 0.23 -0.01 -0.01 -0.04 2.99 3.16 1ji5B1 HIS 136 H 0.01 0.48 0.01 -0.55 8.41 8.36 1ji5B1 HIS 136 HA 0.02 -0.02 0.40 -0.75 4.63 4.27 1ji5B1 HIS 136 HB2 0.13 0.14 0.24 -0.04 3.26 3.73 1ji5B1 HIS 136 HB3 0.31 -0.06 -0.00 -0.04 3.20 3.41 1ji5B1 HIS 136 HD2 -0.06 -0.03 -0.15 -0.04 6.97 6.70 1ji5B1 HIS 136 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1ji5B1 ALA 137 H 0.25 0.85 -0.04 -0.55 8.40 8.92 1ji5B1 ALA 137 HA 0.18 -0.05 0.38 -0.75 4.34 4.10 1ji5B1 ALA 137 HB3 0.16 0.03 0.08 -0.04 1.41 1.64 1ji5B1 TRP 138 H 0.32 0.47 -0.29 -0.55 7.97 7.93 1ji5B1 TRP 138 HA 0.05 -0.01 0.46 -0.75 4.62 4.36 1ji5B1 TRP 138 HB2 0.04 -0.04 0.13 -0.04 3.23 3.32 1ji5B1 TRP 138 HB3 0.04 0.20 0.26 -0.04 3.23 3.69 1ji5B1 TRP 138 HD1 0.04 -0.05 -0.00 -0.04 7.22 7.16 1ji5B1 TRP 138 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 1ji5B1 TRP 138 HE3 0.01 0.05 0.12 -0.04 7.59 7.72 1ji5B1 TRP 138 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 1ji5B1 TRP 138 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1ji5B1 TRP 138 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.13 1ji5B1 MET 139 H -0.32 0.55 0.02 -0.55 8.47 8.18 1ji5B1 MET 139 HA -0.99 0.01 0.43 -0.75 4.52 3.22 1ji5B1 MET 139 HB2 -0.26 0.05 0.14 -0.04 2.15 2.04 1ji5B1 MET 139 HB3 -0.44 -0.05 0.02 -0.04 2.03 1.53 1ji5B1 MET 139 HG2 -1.94 -0.05 0.02 -0.04 2.63 0.62 1ji5B1 MET 139 HG3 -0.65 0.29 0.07 -0.04 2.56 2.23 1ji5B1 MET 139 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 1ji5B1 LEU 140 H -0.05 0.91 0.00 -0.55 8.37 8.69 1ji5B1 LEU 140 HA -0.04 -0.02 0.40 -0.75 4.35 3.94 1ji5B1 LEU 140 HB2 0.06 0.17 0.10 -0.04 1.64 1.93 1ji5B1 LEU 140 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.60 1ji5B1 LEU 140 HG -0.02 0.02 0.02 -0.04 1.64 1.63 1ji5B1 LEU 140 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 1ji5B1 LEU 140 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1ji5B1 ARG 141 H 0.05 0.78 -0.10 -0.55 8.46 8.64 1ji5B1 ARG 141 HA 0.07 -0.07 0.39 -0.75 4.34 3.98 1ji5B1 ARG 141 HB2 0.10 0.05 0.16 -0.04 1.90 2.18 1ji5B1 ARG 141 HB3 0.14 0.12 0.24 -0.04 1.80 2.26 1ji5B1 ARG 141 HG2 0.11 -0.00 -0.21 -0.04 1.67 1.52 1ji5B1 ARG 141 HG3 0.07 -0.10 0.04 -0.04 1.67 1.65 1ji5B1 ARG 141 HD2 0.14 0.01 -0.01 -0.04 3.22 3.32 1ji5B1 ARG 141 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.21 1ji5B1 ALA 142 H -0.00 0.82 -0.03 -0.55 8.40 8.64 1ji5B1 ALA 142 HA 0.08 -0.05 0.34 -0.75 4.34 3.95 1ji5B1 ALA 142 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 1ji5B1 PHE 143 H 0.12 0.40 -0.56 -0.55 8.34 7.75 1ji5B1 PHE 143 HA -0.05 -0.03 0.42 -0.75 4.62 4.20 1ji5B1 PHE 143 HB2 -0.10 0.03 0.13 -0.04 3.15 3.17 1ji5B1 PHE 143 HB3 -0.06 0.29 0.19 -0.04 3.06 3.44 1ji5B1 PHE 143 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.17 1ji5B1 PHE 143 HE2 -0.04 -0.07 -0.04 -0.04 7.38 7.19 1ji5B1 PHE 143 HZ -0.04 -0.10 -0.03 -0.04 7.32 7.12 1ji5B1 LEU 144 H 0.09 0.36 -0.18 -0.55 8.37 8.09 1ji5B1 LEU 144 HA -0.16 0.02 0.62 -0.75 4.35 4.08 1ji5B1 LEU 144 HB2 0.04 0.10 0.26 -0.04 1.64 2.00 1ji5B1 LEU 144 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 1ji5B1 LEU 144 HG 0.04 -0.07 -0.00 -0.04 1.64 1.57 1ji5B1 LEU 144 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.91 1ji5B1 LEU 144 HD23 0.11 0.07 -0.13 -0.04 0.89 0.89 1ji5B1 ASN 145 H 0.02 0.27 0.09 -0.55 8.53 8.37 1ji5B1 ASN 145 HA -0.00 -0.02 0.13 -0.75 4.76 4.11 1ji5B1 ASN 145 HB2 0.05 0.08 -0.03 -0.04 2.88 2.94 1ji5B1 ASN 145 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 1ji5B1 ASN 145 HD21 0.05 -0.04 -0.00 -0.04 7.03 7.00 1ji5B1 ASN 145 HD22 0.06 -0.00 -0.03 -0.04 7.74 7.73