============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 3 1.000 13.462 59.149 -26.794 -99.200 -91.000 HIS 12 0.900 0.975 59.890 -3.952 -99.200 -91.000 TYR 29 0.840 15.720 46.140 24.875 -99.200 -91.000 PHE 31 1.000 19.075 52.495 16.519 -99.200 -91.000 PHE 55 1.000 27.090 49.692 13.833 -99.200 -91.000 HIS 75 0.900 21.399 52.352 -2.606 -99.200 -91.000 HIS 86 0.900 29.594 65.316 16.279 -99.200 -91.000 HIS 87 0.900 23.316 67.844 13.698 -99.200 -91.000 TYR 91 0.840 27.871 61.510 15.453 -99.200 -91.000 PHE 155 1.000 18.328 58.364 -16.620 -99.200 -91.000 PHE 157 1.000 13.935 55.929 -21.588 -99.200 -91.000 PHE 160 1.000 8.038 57.394 -26.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1in0B1 PRO 2 HA 0.03 -0.16 0.28 -0.51 4.44 4.08 1in0B1 PRO 2 HB2 0.10 -0.08 0.08 -0.04 2.28 2.34 1in0B1 PRO 2 HB3 0.05 0.00 0.20 -0.04 2.02 2.24 1in0B1 PRO 2 HG2 0.06 -0.15 -0.25 -0.04 2.03 1.65 1in0B1 PRO 2 HG3 0.05 -0.13 -0.03 -0.04 2.03 1.87 1in0B1 PRO 2 HD2 0.02 0.32 0.07 -0.04 3.68 4.05 1in0B1 PRO 2 HD3 0.02 -0.02 0.13 -0.04 3.65 3.74 1in0B1 SER 3 H 0.07 0.44 0.39 -0.55 8.46 8.82 1in0B1 SER 3 HA -0.10 0.17 0.90 -0.75 4.49 4.71 1in0B1 SER 3 HB2 -0.16 0.16 0.12 -0.04 3.95 4.03 1in0B1 SER 3 HB3 -0.06 -0.03 -0.29 -0.04 3.93 3.51 1in0B1 PHE 4 H -0.54 0.59 0.43 -0.55 8.34 8.27 1in0B1 PHE 4 HA -0.34 0.24 0.54 -0.75 4.62 4.31 1in0B1 PHE 4 HB2 -1.16 0.04 0.08 -0.04 3.15 2.08 1in0B1 PHE 4 HB3 -0.12 -0.02 -0.10 -0.04 3.06 2.79 1in0B1 PHE 4 HD2 0.06 0.01 -0.30 -0.04 7.28 7.02 1in0B1 PHE 4 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.33 1in0B1 PHE 4 HZ -0.00 -0.03 -0.11 -0.04 7.32 7.15 1in0B1 ASP 5 H -0.11 0.84 0.28 -0.55 8.40 8.87 1in0B1 ASP 5 HA -0.05 0.22 1.12 -0.75 4.63 5.17 1in0B1 ASP 5 HB2 -0.05 -0.07 -0.13 -0.04 2.71 2.41 1in0B1 ASP 5 HB3 -0.03 -0.01 -0.18 -0.04 2.70 2.44 1in0B1 ILE 6 H 0.00 0.69 0.33 -0.55 8.25 8.73 1in0B1 ILE 6 HA -0.06 0.31 1.06 -0.75 4.18 4.73 1in0B1 ILE 6 HB -0.10 -0.13 0.25 -0.04 1.89 1.87 1in0B1 ILE 6 HG12 0.55 0.02 -0.11 -0.04 1.49 1.91 1in0B1 ILE 6 HG13 0.20 0.03 -0.05 -0.04 1.21 1.35 1in0B1 ILE 6 HG23 -0.45 0.02 -0.05 -0.04 0.93 0.40 1in0B1 ILE 6 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 1in0B1 VAL 7 H -0.13 0.81 0.36 -0.55 8.24 8.73 1in0B1 VAL 7 HA -0.01 0.23 0.95 -0.75 4.13 4.54 1in0B1 VAL 7 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1in0B1 VAL 7 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.71 1in0B1 VAL 7 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 1in0B1 SER 8 H 0.02 0.19 0.05 -0.55 8.46 8.18 1in0B1 SER 8 HA 0.02 0.16 0.82 -0.75 4.49 4.73 1in0B1 SER 8 HB2 0.13 -0.06 -0.18 -0.04 3.95 3.79 1in0B1 SER 8 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 1in0B1 GLU 9 H -0.02 0.18 0.03 -0.55 8.60 8.25 1in0B1 GLU 9 HA -0.01 0.16 1.04 -0.75 4.29 4.73 1in0B1 GLU 9 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 1in0B1 GLU 9 HB3 -0.01 0.02 -0.09 -0.04 1.99 1.87 1in0B1 GLU 9 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 1in0B1 GLU 9 HG3 -0.00 0.03 -0.20 -0.04 2.34 2.13 1in0B1 ILE 10 H -0.00 0.20 0.20 -0.55 8.25 8.09 1in0B1 ILE 10 HA -0.01 0.22 0.90 -0.75 4.18 4.53 1in0B1 ILE 10 HB 0.00 -0.01 0.05 -0.04 1.89 1.89 1in0B1 ILE 10 HG12 -0.01 0.20 -0.25 -0.04 1.49 1.38 1in0B1 ILE 10 HG13 -0.01 -0.01 -0.16 -0.04 1.21 0.99 1in0B1 ILE 10 HG23 0.01 -0.03 -0.40 -0.04 0.93 0.46 1in0B1 ILE 10 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 1in0B1 THR 11 H -0.01 0.25 0.06 -0.55 8.28 8.04 1in0B1 THR 11 HA -0.02 0.15 0.62 -0.75 4.39 4.38 1in0B1 THR 11 HB -0.01 -0.06 0.25 -0.04 4.32 4.47 1in0B1 THR 11 HG23 -0.12 -0.03 0.03 -0.04 1.22 1.06 1in0B1 LEU 12 H 0.07 0.38 0.24 -0.55 8.37 8.52 1in0B1 LEU 12 HA 0.06 0.05 0.28 -0.75 4.35 3.98 1in0B1 LEU 12 HB2 0.09 0.10 0.20 -0.04 1.64 1.99 1in0B1 LEU 12 HB3 0.17 0.02 0.05 -0.04 1.64 1.84 1in0B1 LEU 12 HG 0.04 0.05 0.07 -0.04 1.64 1.75 1in0B1 LEU 12 HD13 0.01 -0.02 0.08 -0.04 0.93 0.95 1in0B1 LEU 12 HD23 0.02 0.02 0.03 -0.04 0.89 0.93 1in0B1 HIS 13 H 0.23 -0.00 -0.72 -0.55 8.41 7.37 1in0B1 HIS 13 HA -0.01 0.15 0.62 -0.75 4.63 4.65 1in0B1 HIS 13 HB2 -0.00 0.01 0.03 -0.04 3.26 3.26 1in0B1 HIS 13 HB3 -0.00 0.06 0.03 -0.04 3.20 3.24 1in0B1 HIS 13 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.96 1in0B1 HIS 13 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 1in0B1 GLU 14 H 0.07 0.25 0.09 -0.55 8.60 8.46 1in0B1 GLU 14 HA 0.03 0.09 0.65 -0.75 4.29 4.31 1in0B1 GLU 14 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1in0B1 GLU 14 HB3 0.01 0.12 0.20 -0.04 1.99 2.28 1in0B1 GLU 14 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1in0B1 GLU 14 HG3 0.02 -0.14 0.18 -0.04 2.34 2.36 1in0B1 VAL 15 H 0.04 0.30 -0.30 -0.55 8.24 7.73 1in0B1 VAL 15 HA 0.00 0.09 0.22 -0.75 4.13 3.68 1in0B1 VAL 15 HB 0.01 0.09 -0.08 -0.04 2.12 2.10 1in0B1 VAL 15 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 1in0B1 VAL 15 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1in0B1 ARG 16 H 0.01 0.30 -0.35 -0.55 8.46 7.87 1in0B1 ARG 16 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1in0B1 ARG 16 HB2 -0.02 0.14 0.24 -0.04 1.90 2.22 1in0B1 ARG 16 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1in0B1 ARG 16 HG2 -0.05 0.04 0.09 -0.04 1.67 1.70 1in0B1 ARG 16 HG3 -0.05 -0.01 0.07 -0.04 1.67 1.64 1in0B1 ARG 16 HD2 -0.02 -0.05 0.18 -0.04 3.22 3.28 1in0B1 ARG 16 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1in0B1 ASN 17 H 0.01 0.29 -0.33 -0.55 8.53 7.95 1in0B1 ASN 17 HA -0.01 0.05 0.46 -0.75 4.76 4.51 1in0B1 ASN 17 HB2 0.01 0.07 0.16 -0.04 2.88 3.08 1in0B1 ASN 17 HB3 -0.00 -0.00 0.04 -0.04 2.79 2.79 1in0B1 ASN 17 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1in0B1 ASN 17 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 1in0B1 ALA 18 H -0.00 0.55 -0.11 -0.55 8.40 8.29 1in0B1 ALA 18 HA -0.02 0.04 0.28 -0.75 4.34 3.89 1in0B1 ALA 18 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 1in0B1 VAL 19 H -0.02 0.51 -0.28 -0.55 8.24 7.91 1in0B1 VAL 19 HA -0.03 0.06 0.52 -0.75 4.13 3.92 1in0B1 VAL 19 HB -0.02 0.07 0.14 -0.04 2.12 2.27 1in0B1 VAL 19 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.77 1in0B1 VAL 19 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 1in0B1 GLU 20 H -0.02 0.47 -0.00 -0.55 8.60 8.50 1in0B1 GLU 20 HA -0.02 0.00 0.30 -0.75 4.29 3.82 1in0B1 GLU 20 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1in0B1 GLU 20 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 1in0B1 GLU 20 HG2 -0.02 0.14 0.30 -0.04 2.34 2.72 1in0B1 GLU 20 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.30 1in0B1 ASN 21 H -0.02 0.58 -0.35 -0.55 8.53 8.20 1in0B1 ASN 21 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 1in0B1 ASN 21 HB2 -0.02 0.17 0.11 -0.04 2.88 3.11 1in0B1 ASN 21 HB3 -0.02 0.07 0.18 -0.04 2.79 2.97 1in0B1 ASN 21 HD21 -0.02 -0.00 -0.05 -0.04 7.03 6.92 1in0B1 ASN 21 HD22 -0.03 0.01 -0.12 -0.04 7.74 7.56 1in0B1 ALA 22 H -0.03 0.62 -0.05 -0.55 8.40 8.38 1in0B1 ALA 22 HA -0.05 -0.04 0.39 -0.75 4.34 3.89 1in0B1 ALA 22 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 1in0B1 ASN 23 H -0.04 0.43 -0.31 -0.55 8.53 8.06 1in0B1 ASN 23 HA -0.07 0.01 0.46 -0.75 4.76 4.41 1in0B1 ASN 23 HB2 -0.03 0.05 0.13 -0.04 2.88 2.99 1in0B1 ASN 23 HB3 -0.04 -0.03 0.07 -0.04 2.79 2.75 1in0B1 ASN 23 HD21 -0.03 0.43 0.16 -0.04 7.03 7.55 1in0B1 ASN 23 HD22 -0.03 -0.05 -0.09 -0.04 7.74 7.53 1in0B1 ARG 24 H -0.03 0.49 -0.12 -0.55 8.46 8.24 1in0B1 ARG 24 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 1in0B1 ARG 24 HB2 -0.02 0.08 0.21 -0.04 1.90 2.14 1in0B1 ARG 24 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.86 1in0B1 ARG 24 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.60 1in0B1 ARG 24 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 1in0B1 ARG 24 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1in0B1 ARG 24 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1in0B1 VAL 25 H -0.04 0.63 0.04 -0.55 8.24 8.32 1in0B1 VAL 25 HA -0.03 -0.02 0.29 -0.75 4.13 3.62 1in0B1 VAL 25 HB -0.06 0.12 0.14 -0.04 2.12 2.28 1in0B1 VAL 25 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.67 1in0B1 VAL 25 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.89 1in0B1 LEU 26 H -0.09 0.60 -0.10 -0.55 8.37 8.23 1in0B1 LEU 26 HA -0.19 -0.06 0.32 -0.75 4.35 3.66 1in0B1 LEU 26 HB2 -0.21 -0.03 0.09 -0.04 1.64 1.45 1in0B1 LEU 26 HB3 -0.13 0.12 0.14 -0.04 1.64 1.72 1in0B1 LEU 26 HG -0.20 0.05 -0.36 -0.04 1.64 1.10 1in0B1 LEU 26 HD13 -0.81 -0.03 0.01 -0.04 0.93 0.06 1in0B1 LEU 26 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.60 1in0B1 SER 27 H -0.06 0.58 -0.19 -0.55 8.46 8.25 1in0B1 SER 27 HA -0.02 0.01 0.49 -0.75 4.49 4.21 1in0B1 SER 27 HB2 -0.02 0.16 0.14 -0.04 3.95 4.20 1in0B1 SER 27 HB3 -0.00 -0.11 0.07 -0.04 3.93 3.85 1in0B1 THR 28 H -0.01 0.60 -0.29 -0.55 8.28 8.03 1in0B1 THR 28 HA 0.04 0.05 0.58 -0.75 4.39 4.30 1in0B1 THR 28 HB 0.02 -0.11 0.14 -0.04 4.32 4.33 1in0B1 THR 28 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 1in0B1 ARG 29 H 0.02 0.54 -0.34 -0.55 8.46 8.14 1in0B1 ARG 29 HA 0.11 0.09 0.73 -0.75 4.34 4.51 1in0B1 ARG 29 HB2 0.12 0.14 0.18 -0.04 1.90 2.30 1in0B1 ARG 29 HB3 0.23 -0.17 -0.01 -0.04 1.80 1.81 1in0B1 ARG 29 HG2 -0.04 0.21 0.01 -0.04 1.67 1.81 1in0B1 ARG 29 HG3 0.00 -0.07 -0.04 -0.04 1.67 1.52 1in0B1 ARG 29 HD2 0.07 -0.08 -0.05 -0.04 3.22 3.12 1in0B1 ARG 29 HD3 0.04 0.04 -0.32 -0.04 3.22 2.94 1in0B1 TYR 30 H 0.22 0.21 0.21 -0.55 8.29 8.38 1in0B1 TYR 30 HA 0.05 0.13 0.26 -0.75 4.56 4.25 1in0B1 TYR 30 HB2 0.03 0.09 0.13 -0.04 3.06 3.26 1in0B1 TYR 30 HB3 0.03 -0.01 0.12 -0.04 2.98 3.08 1in0B1 TYR 30 HD2 0.02 0.02 -0.04 -0.04 7.15 7.11 1in0B1 TYR 30 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 1in0B1 ASP 31 H 0.16 0.09 -0.20 -0.55 8.40 7.90 1in0B1 ASP 31 HA -0.01 0.09 0.31 -0.75 4.63 4.27 1in0B1 ASP 31 HB2 -0.10 0.01 0.10 -0.04 2.71 2.67 1in0B1 ASP 31 HB3 0.05 -0.01 0.07 -0.04 2.70 2.77 1in0B1 PHE 32 H 0.17 0.35 -0.60 -0.55 8.34 7.70 1in0B1 PHE 32 HA -0.05 0.11 0.80 -0.75 4.62 4.73 1in0B1 PHE 32 HB2 -0.03 0.24 0.07 -0.04 3.15 3.38 1in0B1 PHE 32 HB3 -0.04 0.01 0.09 -0.04 3.06 3.08 1in0B1 PHE 32 HD2 -0.03 -0.00 -0.10 -0.04 7.28 7.10 1in0B1 PHE 32 HE2 -0.07 -0.06 -0.04 -0.04 7.38 7.17 1in0B1 PHE 32 HZ -0.12 -0.01 0.04 -0.04 7.32 7.18 1in0B1 ARG 33 H -0.17 0.58 -0.17 -0.55 8.46 8.14 1in0B1 ARG 33 HA -0.06 0.05 0.47 -0.75 4.34 4.05 1in0B1 ARG 33 HB2 -0.33 -0.01 0.13 -0.04 1.90 1.65 1in0B1 ARG 33 HB3 -0.64 0.13 0.21 -0.04 1.80 1.46 1in0B1 ARG 33 HG2 -0.14 0.08 -0.40 -0.04 1.67 1.16 1in0B1 ARG 33 HG3 -0.13 -0.03 0.04 -0.04 1.67 1.50 1in0B1 ARG 33 HD2 -0.54 0.02 0.01 -0.04 3.22 2.67 1in0B1 ARG 33 HD3 -0.14 -0.03 -0.08 -0.04 3.22 2.93 1in0B1 GLY 34 H -0.03 0.11 0.18 -0.55 8.43 8.14 1in0B1 GLY 34 HA2 -0.02 -0.06 0.33 -0.51 4.01 3.76 1in0B1 GLY 34 HA3 -0.04 0.04 0.35 -0.51 4.01 3.85 1in0B1 VAL 35 H 0.03 0.65 -0.58 -0.55 8.24 7.79 1in0B1 VAL 35 HA 0.01 0.10 0.84 -0.75 4.13 4.33 1in0B1 VAL 35 HB 0.14 0.03 0.07 -0.04 2.12 2.32 1in0B1 VAL 35 HG13 0.02 0.03 -0.08 -0.04 0.97 0.91 1in0B1 VAL 35 HG23 -0.14 0.05 -0.09 -0.04 0.95 0.73 1in0B1 GLU 36 H 0.05 0.09 0.12 -0.55 8.60 8.32 1in0B1 GLU 36 HA 0.05 0.07 0.43 -0.75 4.29 4.10 1in0B1 GLU 36 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1in0B1 GLU 36 HB3 0.07 -0.05 0.00 -0.04 1.99 1.97 1in0B1 GLU 36 HG2 0.05 -0.01 -0.18 -0.04 2.34 2.15 1in0B1 GLU 36 HG3 0.03 0.01 0.01 -0.04 2.34 2.36 1in0B1 ALA 37 H 0.04 0.15 0.09 -0.55 8.40 8.13 1in0B1 ALA 37 HA 0.05 0.26 0.75 -0.75 4.34 4.65 1in0B1 ALA 37 HB3 0.03 0.03 -0.04 -0.04 1.41 1.39 1in0B1 VAL 38 H 0.01 0.65 0.31 -0.55 8.24 8.66 1in0B1 VAL 38 HA -0.02 0.16 0.99 -0.75 4.13 4.50 1in0B1 VAL 38 HB 0.01 -0.06 0.11 -0.04 2.12 2.15 1in0B1 VAL 38 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1in0B1 VAL 38 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 1in0B1 ILE 39 H -0.04 0.27 0.09 -0.55 8.25 8.02 1in0B1 ILE 39 HA -0.03 0.18 0.83 -0.75 4.18 4.41 1in0B1 ILE 39 HB -0.05 0.00 0.12 -0.04 1.89 1.92 1in0B1 ILE 39 HG12 -0.07 0.01 -0.09 -0.04 1.49 1.30 1in0B1 ILE 39 HG13 -0.08 -0.06 -0.60 -0.04 1.21 0.44 1in0B1 ILE 39 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 1in0B1 ILE 39 HD13 -0.11 0.00 -0.14 -0.04 0.88 0.59 1in0B1 GLU 40 H -0.01 0.66 0.19 -0.55 8.60 8.89 1in0B1 GLU 40 HA -0.02 0.28 1.24 -0.75 4.29 5.04 1in0B1 GLU 40 HB2 -0.01 0.00 -0.13 -0.04 2.09 1.91 1in0B1 GLU 40 HB3 -0.01 0.05 -0.07 -0.04 1.99 1.91 1in0B1 GLU 40 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.37 1in0B1 GLU 40 HG3 -0.01 -0.11 0.06 -0.04 2.34 2.24 1in0B1 LEU 41 H -0.02 0.20 0.15 -0.55 8.37 8.16 1in0B1 LEU 41 HA -0.01 0.20 0.67 -0.75 4.35 4.46 1in0B1 LEU 41 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.60 1in0B1 LEU 41 HB3 -0.02 -0.01 0.18 -0.04 1.64 1.75 1in0B1 LEU 41 HG -0.01 -0.13 -0.82 -0.04 1.64 0.64 1in0B1 LEU 41 HD13 -0.01 0.06 -0.26 -0.04 0.93 0.68 1in0B1 LEU 41 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1in0B1 ASN 42 H -0.01 0.70 0.32 -0.55 8.53 8.99 1in0B1 ASN 42 HA -0.01 0.12 0.75 -0.75 4.76 4.87 1in0B1 ASN 42 HB2 -0.01 0.08 0.07 -0.04 2.88 2.98 1in0B1 ASN 42 HB3 -0.00 0.04 0.25 -0.04 2.79 3.03 1in0B1 ASN 42 HD21 -0.01 0.05 0.04 -0.04 7.03 7.06 1in0B1 ASN 42 HD22 -0.01 0.09 0.03 -0.04 7.74 7.82 1in0B1 GLU 43 H -0.01 0.32 0.16 -0.55 8.60 8.52 1in0B1 GLU 43 HA -0.00 0.08 0.29 -0.75 4.29 3.90 1in0B1 GLU 43 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1in0B1 GLU 43 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1in0B1 GLU 43 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1in0B1 GLU 43 HG3 -0.02 0.05 0.02 -0.04 2.34 2.36 1in0B1 LYS 44 H -0.01 -0.00 -0.32 -0.55 8.42 7.54 1in0B1 LYS 44 HA -0.00 0.15 0.53 -0.75 4.32 4.25 1in0B1 LYS 44 HB2 -0.00 -0.06 0.10 -0.04 1.87 1.86 1in0B1 LYS 44 HB3 -0.00 0.07 0.02 -0.04 1.79 1.83 1in0B1 LYS 44 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 1in0B1 LYS 44 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.36 1in0B1 LYS 44 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1in0B1 LYS 44 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1in0B1 LYS 44 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1in0B1 LYS 44 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1in0B1 ASN 45 H -0.00 0.03 -0.03 -0.55 8.53 7.99 1in0B1 ASN 45 HA 0.00 0.14 0.48 -0.75 4.76 4.63 1in0B1 ASN 45 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.88 1in0B1 ASN 45 HB3 0.00 0.04 0.11 -0.04 2.79 2.90 1in0B1 ASN 45 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.98 1in0B1 ASN 45 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 1in0B1 GLU 46 H -0.00 0.14 -0.56 -0.55 8.60 7.64 1in0B1 GLU 46 HA 0.00 -0.02 0.23 -0.75 4.29 3.75 1in0B1 GLU 46 HB2 0.00 0.09 -0.28 -0.04 2.09 1.86 1in0B1 GLU 46 HB3 0.00 -0.02 0.43 -0.04 1.99 2.36 1in0B1 GLU 46 HG2 0.01 -0.09 0.09 -0.04 2.34 2.31 1in0B1 GLU 46 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 1in0B1 THR 47 H -0.00 0.20 -0.00 -0.55 8.28 7.93 1in0B1 THR 47 HA 0.00 0.26 1.01 -0.75 4.39 4.90 1in0B1 THR 47 HB 0.00 0.06 -0.17 -0.04 4.32 4.17 1in0B1 THR 47 HG23 0.00 0.02 -0.32 -0.04 1.22 0.88 1in0B1 ILE 48 H -0.00 0.72 0.28 -0.55 8.25 8.70 1in0B1 ILE 48 HA -0.01 0.16 1.03 -0.75 4.18 4.61 1in0B1 ILE 48 HB -0.01 -0.01 0.11 -0.04 1.89 1.95 1in0B1 ILE 48 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.22 1in0B1 ILE 48 HG13 -0.01 -0.03 -0.30 -0.04 1.21 0.83 1in0B1 ILE 48 HG23 -0.02 -0.01 -0.36 -0.04 0.93 0.50 1in0B1 ILE 48 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 1in0B1 LYS 49 H -0.00 0.59 0.28 -0.55 8.42 8.73 1in0B1 LYS 49 HA 0.01 0.21 1.03 -0.75 4.32 4.81 1in0B1 LYS 49 HB2 0.00 -0.04 0.02 -0.04 1.87 1.82 1in0B1 LYS 49 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 1in0B1 LYS 49 HG2 0.03 0.09 -0.44 -0.04 1.46 1.10 1in0B1 LYS 49 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.24 1in0B1 LYS 49 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.52 1in0B1 LYS 49 HD3 0.01 -0.01 -0.21 -0.04 1.68 1.44 1in0B1 LYS 49 HE2 0.04 0.01 -0.17 -0.04 2.99 2.83 1in0B1 LYS 49 HE3 0.02 -0.02 -0.15 -0.04 2.99 2.80 1in0B1 ILE 50 H 0.02 0.66 0.39 -0.55 8.25 8.78 1in0B1 ILE 50 HA -0.00 0.34 1.12 -0.75 4.18 4.88 1in0B1 ILE 50 HB -0.01 0.04 0.03 -0.04 1.89 1.90 1in0B1 ILE 50 HG12 0.01 0.17 0.23 -0.04 1.49 1.87 1in0B1 ILE 50 HG13 0.03 -0.20 0.21 -0.04 1.21 1.21 1in0B1 ILE 50 HG23 -0.03 -0.00 -0.10 -0.04 0.93 0.76 1in0B1 ILE 50 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1in0B1 THR 51 H 0.02 0.72 0.38 -0.55 8.28 8.85 1in0B1 THR 51 HA 0.09 0.32 1.15 -0.75 4.39 5.20 1in0B1 THR 51 HB 0.05 -0.09 0.04 -0.04 4.32 4.28 1in0B1 THR 51 HG23 0.12 0.01 -0.14 -0.04 1.22 1.17 1in0B1 THR 52 H 0.12 0.62 0.36 -0.55 8.28 8.83 1in0B1 THR 52 HA 0.11 0.27 0.45 -0.75 4.39 4.46 1in0B1 THR 52 HB 0.13 0.11 0.15 -0.04 4.32 4.67 1in0B1 THR 52 HG23 0.12 -0.04 -0.26 -0.04 1.22 0.99 1in0B1 GLU 53 H 0.10 0.19 0.19 -0.55 8.60 8.53 1in0B1 GLU 53 HA 0.19 0.36 1.20 -0.75 4.29 5.29 1in0B1 GLU 53 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1in0B1 GLU 53 HB3 0.07 0.04 0.27 -0.04 1.99 2.32 1in0B1 GLU 53 HG2 0.08 0.06 -0.05 -0.04 2.34 2.39 1in0B1 GLU 53 HG3 0.08 0.09 0.02 -0.04 2.34 2.49 1in0B1 SER 54 H -0.04 0.23 0.02 -0.55 8.46 8.12 1in0B1 SER 54 HA -0.60 0.25 0.47 -0.75 4.49 3.86 1in0B1 SER 54 HB2 -0.17 -0.06 0.16 -0.04 3.95 3.84 1in0B1 SER 54 HB3 -0.10 0.28 0.01 -0.04 3.93 4.08 1in0B1 ASP 55 H -0.62 0.25 0.13 -0.55 8.40 7.61 1in0B1 ASP 55 HA -0.28 0.13 0.39 -0.75 4.63 4.12 1in0B1 ASP 55 HB2 -0.18 0.01 0.15 -0.04 2.71 2.65 1in0B1 ASP 55 HB3 -0.07 0.06 0.02 -0.04 2.70 2.66 1in0B1 PHE 56 H 0.01 0.11 -0.14 -0.55 8.34 7.77 1in0B1 PHE 56 HA -0.05 0.13 0.31 -0.75 4.62 4.25 1in0B1 PHE 56 HB2 -0.07 0.04 0.05 -0.04 3.15 3.14 1in0B1 PHE 56 HB3 -0.09 0.01 0.06 -0.04 3.06 3.00 1in0B1 PHE 56 HD2 -0.05 0.00 -0.04 -0.04 7.28 7.16 1in0B1 PHE 56 HE2 -0.02 0.04 -0.04 -0.04 7.38 7.32 1in0B1 PHE 56 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 1in0B1 GLN 57 H -0.08 0.08 -0.21 -0.55 8.47 7.72 1in0B1 GLN 57 HA -0.18 0.11 0.50 -0.75 4.36 4.04 1in0B1 GLN 57 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 1in0B1 GLN 57 HB3 0.21 0.08 -0.01 -0.04 2.02 2.26 1in0B1 GLN 57 HG2 -0.62 0.07 -0.01 -0.04 2.40 1.80 1in0B1 GLN 57 HG3 -0.17 -0.10 -0.04 -0.04 2.39 2.05 1in0B1 GLN 57 HE21 -0.33 0.06 0.02 -0.04 6.97 6.69 1in0B1 GLN 57 HE22 -0.79 0.08 -0.02 -0.04 7.69 6.91 1in0B1 LEU 58 H -0.07 0.34 -0.42 -0.55 8.37 7.67 1in0B1 LEU 58 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1in0B1 LEU 58 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 1in0B1 LEU 58 HB3 -0.04 0.21 0.10 -0.04 1.64 1.87 1in0B1 LEU 58 HG 0.01 0.01 -0.17 -0.04 1.64 1.45 1in0B1 LEU 58 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.80 1in0B1 LEU 58 HD23 0.07 -0.02 -0.25 -0.04 0.89 0.65 1in0B1 GLU 59 H -0.09 0.32 -0.17 -0.55 8.60 8.12 1in0B1 GLU 59 HA -0.04 0.07 0.38 -0.75 4.29 3.95 1in0B1 GLU 59 HB2 -0.11 0.12 0.09 -0.04 2.09 2.15 1in0B1 GLU 59 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 1in0B1 GLU 59 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1in0B1 GLU 59 HG3 0.02 0.14 0.05 -0.04 2.34 2.51 1in0B1 GLN 60 H -0.28 0.44 -0.16 -0.55 8.47 7.92 1in0B1 GLN 60 HA -0.14 0.03 0.41 -0.75 4.36 3.90 1in0B1 GLN 60 HB2 0.02 0.15 0.16 -0.04 2.15 2.43 1in0B1 GLN 60 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.94 1in0B1 GLN 60 HG2 -0.34 -0.02 0.03 -0.04 2.40 2.02 1in0B1 GLN 60 HG3 -0.93 0.20 0.09 -0.04 2.39 1.72 1in0B1 GLN 60 HE21 0.11 -0.02 -0.04 -0.04 6.97 6.97 1in0B1 GLN 60 HE22 0.03 0.00 -0.02 -0.04 7.69 7.67 1in0B1 LEU 61 H -0.07 0.47 -0.33 -0.55 8.37 7.89 1in0B1 LEU 61 HA -0.13 0.05 0.31 -0.75 4.35 3.82 1in0B1 LEU 61 HB2 -0.06 0.07 -0.01 -0.04 1.64 1.60 1in0B1 LEU 61 HB3 -0.11 -0.04 -0.07 -0.04 1.64 1.37 1in0B1 LEU 61 HG -0.03 0.29 0.03 -0.04 1.64 1.88 1in0B1 LEU 61 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1in0B1 LEU 61 HD23 -0.59 -0.02 -0.08 -0.04 0.89 0.17 1in0B1 ILE 62 H -0.05 0.54 -0.11 -0.55 8.25 8.08 1in0B1 ILE 62 HA -0.05 0.02 0.46 -0.75 4.18 3.85 1in0B1 ILE 62 HB -0.03 0.07 0.14 -0.04 1.89 2.03 1in0B1 ILE 62 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 1in0B1 ILE 62 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.15 1in0B1 ILE 62 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.68 1in0B1 ILE 62 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 1in0B1 GLU 63 H -0.06 0.55 -0.32 -0.55 8.60 8.22 1in0B1 GLU 63 HA -0.06 -0.00 0.32 -0.75 4.29 3.79 1in0B1 GLU 63 HB2 -0.02 -0.05 0.07 -0.04 2.09 2.05 1in0B1 GLU 63 HB3 -0.04 0.18 0.19 -0.04 1.99 2.28 1in0B1 GLU 63 HG2 -0.03 0.04 -0.14 -0.04 2.34 2.17 1in0B1 GLU 63 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 1in0B1 ILE 64 H -0.07 0.59 -0.08 -0.55 8.25 8.13 1in0B1 ILE 64 HA -0.05 -0.02 0.25 -0.75 4.18 3.60 1in0B1 ILE 64 HB -0.10 0.13 0.18 -0.04 1.89 2.06 1in0B1 ILE 64 HG12 -0.07 -0.05 -0.01 -0.04 1.49 1.32 1in0B1 ILE 64 HG13 -0.06 0.01 0.04 -0.04 1.21 1.16 1in0B1 ILE 64 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1in0B1 ILE 64 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.55 1in0B1 LEU 65 H -0.07 0.60 -0.16 -0.55 8.37 8.20 1in0B1 LEU 65 HA -0.06 -0.01 0.40 -0.75 4.35 3.94 1in0B1 LEU 65 HB2 -0.05 -0.06 0.06 -0.04 1.64 1.54 1in0B1 LEU 65 HB3 -0.06 0.12 0.16 -0.04 1.64 1.82 1in0B1 LEU 65 HG -0.07 0.09 -0.04 -0.04 1.64 1.58 1in0B1 LEU 65 HD13 -0.06 -0.02 -0.39 -0.04 0.93 0.43 1in0B1 LEU 65 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 1in0B1 ILE 66 H -0.10 0.73 -0.13 -0.55 8.25 8.20 1in0B1 ILE 66 HA -0.15 -0.01 0.27 -0.75 4.18 3.54 1in0B1 ILE 66 HB -0.17 0.16 0.14 -0.04 1.89 1.98 1in0B1 ILE 66 HG12 -0.51 -0.04 0.01 -0.04 1.49 0.91 1in0B1 ILE 66 HG13 -0.19 0.06 0.03 -0.04 1.21 1.07 1in0B1 ILE 66 HG23 -0.32 -0.03 -0.09 -0.04 0.93 0.45 1in0B1 ILE 66 HD13 -0.27 -0.02 -0.09 -0.04 0.88 0.46 1in0B1 GLY 67 H -0.07 0.53 -0.19 -0.55 8.43 8.15 1in0B1 GLY 67 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 1in0B1 GLY 67 HA3 -0.04 0.04 0.28 -0.51 4.01 3.78 1in0B1 SER 68 H -0.05 0.70 -0.04 -0.55 8.46 8.52 1in0B1 SER 68 HA -0.03 -0.04 0.39 -0.75 4.49 4.06 1in0B1 SER 68 HB2 -0.04 0.14 0.25 -0.04 3.95 4.25 1in0B1 SER 68 HB3 -0.03 0.02 0.19 -0.04 3.93 4.07 1in0B1 CYS 69 H -0.04 0.60 -0.14 -0.55 8.50 8.37 1in0B1 CYS 69 HA -0.02 -0.11 0.35 -0.75 4.58 4.05 1in0B1 CYS 69 HB2 -0.06 0.17 0.16 -0.04 2.97 3.20 1in0B1 CYS 69 HB3 -0.03 0.30 -0.06 -0.04 2.97 3.13 1in0B1 ILE 70 H -0.04 0.72 -0.02 -0.55 8.25 8.36 1in0B1 ILE 70 HA -0.00 -0.08 0.18 -0.75 4.18 3.53 1in0B1 ILE 70 HB -0.02 0.16 0.12 -0.04 1.89 2.11 1in0B1 ILE 70 HG12 0.01 -0.18 0.03 -0.04 1.49 1.30 1in0B1 ILE 70 HG13 -0.05 0.33 0.09 -0.04 1.21 1.54 1in0B1 ILE 70 HG23 0.00 -0.03 -0.06 -0.04 0.93 0.81 1in0B1 ILE 70 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.82 1in0B1 LYS 71 H -0.02 0.53 -0.55 -0.55 8.42 7.83 1in0B1 LYS 71 HA -0.01 -0.01 0.48 -0.75 4.32 4.04 1in0B1 LYS 71 HB2 -0.02 0.22 0.14 -0.04 1.87 2.17 1in0B1 LYS 71 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.64 1in0B1 LYS 71 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.36 1in0B1 LYS 71 HG3 -0.01 0.07 -0.04 -0.04 1.46 1.44 1in0B1 LYS 71 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.50 1in0B1 LYS 71 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1in0B1 LYS 71 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1in0B1 LYS 71 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1in0B1 ARG 72 H -0.01 0.59 -0.18 -0.55 8.46 8.31 1in0B1 ARG 72 HA -0.00 0.13 0.83 -0.75 4.34 4.55 1in0B1 ARG 72 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.87 1in0B1 ARG 72 HB3 -0.01 0.18 0.13 -0.04 1.80 2.06 1in0B1 ARG 72 HG2 -0.00 0.06 0.10 -0.04 1.67 1.78 1in0B1 ARG 72 HG3 0.00 -0.07 0.28 -0.04 1.67 1.84 1in0B1 ARG 72 HD2 0.00 0.07 0.06 -0.04 3.22 3.31 1in0B1 ARG 72 HD3 0.00 -0.09 0.10 -0.04 3.22 3.19 1in0B1 GLY 73 H -0.00 0.36 -0.38 -0.55 8.43 7.85 1in0B1 GLY 73 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 1in0B1 GLY 73 HA3 -0.00 0.06 0.59 -0.51 4.01 4.15 1in0B1 ILE 74 H -0.01 0.23 -0.47 -0.55 8.25 7.45 1in0B1 ILE 74 HA -0.01 0.01 0.46 -0.75 4.18 3.88 1in0B1 ILE 74 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 1in0B1 ILE 74 HG12 -0.00 -0.09 -0.07 -0.04 1.49 1.29 1in0B1 ILE 74 HG13 -0.00 0.10 -0.08 -0.04 1.21 1.18 1in0B1 ILE 74 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 1in0B1 ILE 74 HD13 -0.00 -0.06 -0.41 -0.04 0.88 0.37 1in0B1 GLU 75 H -0.01 0.21 0.19 -0.55 8.60 8.45 1in0B1 GLU 75 HA 0.02 0.10 0.22 -0.75 4.29 3.88 1in0B1 GLU 75 HB2 0.00 0.14 0.12 -0.04 2.09 2.31 1in0B1 GLU 75 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1in0B1 GLU 75 HG2 0.01 0.08 0.05 -0.04 2.34 2.44 1in0B1 GLU 75 HG3 0.05 -0.23 0.14 -0.04 2.34 2.26 1in0B1 HIS 76 H 0.12 0.15 0.14 -0.55 8.41 8.27 1in0B1 HIS 76 HA -0.02 0.11 0.39 -0.75 4.63 4.36 1in0B1 HIS 76 HB2 -0.01 0.02 0.16 -0.04 3.26 3.39 1in0B1 HIS 76 HB3 -0.02 -0.04 0.13 -0.04 3.20 3.23 1in0B1 HIS 76 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 1in0B1 HIS 76 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1in0B1 SER 77 H 0.03 0.03 -0.15 -0.55 8.46 7.83 1in0B1 SER 77 HA -0.05 0.13 0.23 -0.75 4.49 4.05 1in0B1 SER 77 HB2 -0.09 -0.01 -0.17 -0.04 3.95 3.65 1in0B1 SER 77 HB3 -0.09 0.07 -0.16 -0.04 3.93 3.71 1in0B1 SER 78 H 0.01 0.27 -0.66 -0.55 8.46 7.53 1in0B1 SER 78 HA -0.04 0.11 0.58 -0.75 4.49 4.38 1in0B1 SER 78 HB2 -0.01 0.18 -0.12 -0.04 3.95 3.97 1in0B1 SER 78 HB3 -0.02 -0.11 0.05 -0.04 3.93 3.82 1in0B1 LEU 79 H 0.06 0.79 -0.09 -0.55 8.37 8.58 1in0B1 LEU 79 HA 0.02 0.15 0.95 -0.75 4.35 4.72 1in0B1 LEU 79 HB2 0.09 0.10 0.14 -0.04 1.64 1.92 1in0B1 LEU 79 HB3 0.02 -0.10 -0.11 -0.04 1.64 1.41 1in0B1 LEU 79 HG 0.01 0.05 -0.20 -0.04 1.64 1.46 1in0B1 LEU 79 HD13 -0.06 -0.03 -0.10 -0.04 0.93 0.70 1in0B1 LEU 79 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 1in0B1 ASP 80 H 0.02 0.72 0.14 -0.55 8.40 8.73 1in0B1 ASP 80 HA 0.02 0.15 0.76 -0.75 4.63 4.81 1in0B1 ASP 80 HB2 0.01 0.07 -0.01 -0.04 2.71 2.74 1in0B1 ASP 80 HB3 0.01 -0.09 0.27 -0.04 2.70 2.85 1in0B1 ILE 81 H 0.04 0.28 -0.01 -0.55 8.25 8.01 1in0B1 ILE 81 HA 0.02 0.09 0.56 -0.75 4.18 4.10 1in0B1 ILE 81 HB 0.06 -0.00 0.05 -0.04 1.89 1.96 1in0B1 ILE 81 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.34 1in0B1 ILE 81 HG13 0.03 -0.07 -0.25 -0.04 1.21 0.88 1in0B1 ILE 81 HG23 0.03 0.05 -0.28 -0.04 0.93 0.69 1in0B1 ILE 81 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 1in0B1 PRO 82 HA 0.02 -0.05 0.33 -0.51 4.44 4.23 1in0B1 PRO 82 HB2 0.03 0.13 0.17 -0.04 2.28 2.56 1in0B1 PRO 82 HB3 0.03 -0.03 0.18 -0.04 2.02 2.16 1in0B1 PRO 82 HG2 0.03 -0.04 0.20 -0.04 2.03 2.17 1in0B1 PRO 82 HG3 0.02 0.05 0.16 -0.04 2.03 2.22 1in0B1 PRO 82 HD2 0.02 -0.02 0.04 -0.04 3.68 3.69 1in0B1 PRO 82 HD3 0.02 0.25 0.44 -0.04 3.65 4.32 1in0B1 ALA 83 H 0.02 0.08 0.20 -0.55 8.40 8.15 1in0B1 ALA 83 HA 0.02 0.14 0.65 -0.75 4.34 4.40 1in0B1 ALA 83 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1in0B1 GLU 84 H 0.03 0.03 0.01 -0.55 8.60 8.12 1in0B1 GLU 84 HA 0.03 0.15 0.83 -0.75 4.29 4.55 1in0B1 GLU 84 HB2 0.03 -0.05 -0.04 -0.04 2.09 1.99 1in0B1 GLU 84 HB3 0.03 0.01 0.00 -0.04 1.99 1.99 1in0B1 GLU 84 HG2 0.04 0.09 -0.01 -0.04 2.34 2.42 1in0B1 GLU 84 HG3 0.04 -0.04 0.11 -0.04 2.34 2.40 1in0B1 SER 85 H 0.05 0.10 0.10 -0.55 8.46 8.17 1in0B1 SER 85 HA 0.05 0.27 0.91 -0.75 4.49 4.96 1in0B1 SER 85 HB2 0.10 0.03 0.02 -0.04 3.95 4.05 1in0B1 SER 85 HB3 0.06 -0.01 -0.07 -0.04 3.93 3.87 1in0B1 GLU 86 H 0.06 0.80 0.42 -0.55 8.60 9.33 1in0B1 GLU 86 HA 0.02 0.12 0.82 -0.75 4.29 4.50 1in0B1 GLU 86 HB2 0.20 -0.03 0.11 -0.04 2.09 2.33 1in0B1 GLU 86 HB3 0.18 -0.00 -0.02 -0.04 1.99 2.10 1in0B1 GLU 86 HG2 0.08 0.03 0.02 -0.04 2.34 2.44 1in0B1 GLU 86 HG3 0.11 -0.03 -0.01 -0.04 2.34 2.38 1in0B1 HIS 87 H -0.05 0.21 0.09 -0.55 8.41 8.12 1in0B1 HIS 87 HA -0.69 0.36 0.91 -0.75 4.63 4.45 1in0B1 HIS 87 HB2 -0.23 -0.02 -0.06 -0.04 3.26 2.91 1in0B1 HIS 87 HB3 -0.18 -0.03 0.18 -0.04 3.20 3.12 1in0B1 HIS 87 HD2 -0.62 0.18 -0.27 -0.04 6.97 6.21 1in0B1 HIS 87 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 1in0B1 HIS 88 H -0.73 0.54 0.03 -0.55 8.41 7.70 1in0B1 HIS 88 HA -0.12 0.14 0.89 -0.75 4.63 4.79 1in0B1 HIS 88 HB2 -0.03 -0.02 -0.03 -0.04 3.26 3.15 1in0B1 HIS 88 HB3 -0.04 0.03 -0.02 -0.04 3.20 3.13 1in0B1 HIS 88 HD2 -0.01 0.02 -0.25 -0.04 6.97 6.69 1in0B1 HIS 88 HE1 0.02 -0.01 -0.29 -0.04 7.75 7.42 1in0B1 GLY 89 H -0.13 0.16 0.08 -0.55 8.43 7.99 1in0B1 GLY 89 HA2 -0.04 0.05 0.34 -0.51 4.01 3.85 1in0B1 GLY 89 HA3 0.01 0.03 0.50 -0.51 4.01 4.05 1in0B1 LYS 90 H 0.04 0.11 0.19 -0.55 8.42 8.21 1in0B1 LYS 90 HA 0.10 0.17 0.68 -0.75 4.32 4.52 1in0B1 LYS 90 HB2 0.06 0.01 -0.01 -0.04 1.87 1.88 1in0B1 LYS 90 HB3 0.08 0.04 0.17 -0.04 1.79 2.03 1in0B1 LYS 90 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 1in0B1 LYS 90 HG3 0.04 -0.05 0.08 -0.04 1.46 1.48 1in0B1 LYS 90 HD2 0.04 0.03 0.05 -0.04 1.69 1.77 1in0B1 LYS 90 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1in0B1 LYS 90 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1in0B1 LYS 90 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 1in0B1 LEU 91 H 0.05 0.36 -0.14 -0.55 8.37 8.10 1in0B1 LEU 91 HA 0.11 0.32 1.00 -0.75 4.35 5.02 1in0B1 LEU 91 HB2 0.30 0.02 0.08 -0.04 1.64 2.00 1in0B1 LEU 91 HB3 0.16 0.01 0.04 -0.04 1.64 1.82 1in0B1 LEU 91 HG 0.09 -0.14 -0.10 -0.04 1.64 1.45 1in0B1 LEU 91 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.92 1in0B1 LEU 91 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 1in0B1 TYR 92 H 0.19 0.68 0.35 -0.55 8.29 8.96 1in0B1 TYR 92 HA -0.18 0.36 0.99 -0.75 4.56 4.97 1in0B1 TYR 92 HB2 -0.05 -0.09 -0.09 -0.04 3.06 2.79 1in0B1 TYR 92 HB3 -0.08 -0.01 -0.11 -0.04 2.98 2.74 1in0B1 TYR 92 HD2 -0.14 0.06 -0.29 -0.04 7.15 6.74 1in0B1 TYR 92 HE2 -0.27 0.09 -0.12 -0.04 6.85 6.51 1in0B1 SER 93 H 0.00 0.67 0.35 -0.55 8.46 8.94 1in0B1 SER 93 HA 0.10 0.27 0.90 -0.75 4.49 5.00 1in0B1 SER 93 HB2 0.13 0.04 0.02 -0.04 3.95 4.09 1in0B1 SER 93 HB3 0.24 -0.03 -0.16 -0.04 3.93 3.94 1in0B1 LYS 94 H 0.06 0.60 0.36 -0.55 8.42 8.88 1in0B1 LYS 94 HA 0.05 0.12 0.86 -0.75 4.32 4.61 1in0B1 LYS 94 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 1in0B1 LYS 94 HB3 0.03 0.06 -0.14 -0.04 1.79 1.70 1in0B1 LYS 94 HG2 0.04 0.11 -0.02 -0.04 1.46 1.55 1in0B1 LYS 94 HG3 0.04 -0.09 -0.32 -0.04 1.46 1.06 1in0B1 LYS 94 HD2 0.02 -0.09 -0.18 -0.04 1.69 1.40 1in0B1 LYS 94 HD3 0.02 0.10 -0.14 -0.04 1.68 1.63 1in0B1 LYS 94 HE2 0.03 -0.08 -0.87 -0.04 2.99 2.03 1in0B1 LYS 94 HE3 0.03 -0.17 -0.53 -0.04 2.99 2.29 1in0B1 GLU 95 H 0.04 0.19 0.15 -0.55 8.60 8.44 1in0B1 GLU 95 HA 0.02 0.07 0.84 -0.75 4.29 4.47 1in0B1 GLU 95 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 1in0B1 GLU 95 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 1in0B1 GLU 95 HG2 0.02 -0.03 -0.10 -0.04 2.34 2.20 1in0B1 GLU 95 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 1in0B1 ILE 96 H 0.01 0.95 0.36 -0.55 8.25 9.02 1in0B1 ILE 96 HA 0.01 0.25 0.91 -0.75 4.18 4.59 1in0B1 ILE 96 HB -0.00 -0.00 0.18 -0.04 1.89 2.02 1in0B1 ILE 96 HG12 0.00 -0.01 -0.11 -0.04 1.49 1.33 1in0B1 ILE 96 HG13 0.01 -0.01 -0.13 -0.04 1.21 1.03 1in0B1 ILE 96 HG23 0.00 -0.02 -0.44 -0.04 0.93 0.43 1in0B1 ILE 96 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1in0B1 LYS 97 H 0.01 0.61 0.28 -0.55 8.42 8.77 1in0B1 LYS 97 HA 0.01 0.07 0.64 -0.75 4.32 4.28 1in0B1 LYS 97 HB2 0.01 -0.04 0.19 -0.04 1.87 2.00 1in0B1 LYS 97 HB3 0.01 0.15 -0.05 -0.04 1.79 1.86 1in0B1 LYS 97 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1in0B1 LYS 97 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1in0B1 LYS 97 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 1in0B1 LYS 97 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1in0B1 LYS 97 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1in0B1 LYS 97 HE3 0.01 -0.02 0.01 -0.04 2.99 2.96 1in0B1 LEU 98 H 0.00 0.62 0.44 -0.55 8.37 8.88 1in0B1 LEU 98 HA 0.00 0.08 0.47 -0.75 4.35 4.15 1in0B1 LEU 98 HB2 0.00 0.22 0.25 -0.04 1.64 2.07 1in0B1 LEU 98 HB3 0.00 -0.09 -0.01 -0.04 1.64 1.50 1in0B1 LEU 98 HG -0.00 0.02 -0.19 -0.04 1.64 1.43 1in0B1 LEU 98 HD13 0.00 -0.05 -0.19 -0.04 0.93 0.66 1in0B1 LEU 98 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 1in0B1 LYS 99 H -0.00 0.52 0.23 -0.55 8.42 8.62 1in0B1 LYS 99 HA -0.00 0.15 0.73 -0.75 4.32 4.45 1in0B1 LYS 99 HB2 -0.02 -0.03 0.29 -0.04 1.87 2.06 1in0B1 LYS 99 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 1in0B1 LYS 99 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.31 1in0B1 LYS 99 HG3 -0.00 -0.00 -0.17 -0.04 1.46 1.25 1in0B1 LYS 99 HD2 -0.02 -0.26 0.04 -0.04 1.69 1.41 1in0B1 LYS 99 HD3 -0.05 -0.10 0.12 -0.04 1.68 1.60 1in0B1 LYS 99 HE2 -0.01 -0.18 -0.10 -0.04 2.99 2.66 1in0B1 LYS 99 HE3 -0.00 -0.02 -0.46 -0.04 2.99 2.46 1in0B1 GLN 100 H 0.00 0.40 -0.19 -0.55 8.47 8.13 1in0B1 GLN 100 HA -0.00 0.05 0.87 -0.75 4.36 4.53 1in0B1 GLN 100 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1in0B1 GLN 100 HB3 0.01 0.02 0.17 -0.04 2.02 2.18 1in0B1 GLN 100 HG2 0.01 -0.00 0.07 -0.04 2.40 2.43 1in0B1 GLN 100 HG3 0.00 -0.13 0.25 -0.04 2.39 2.48 1in0B1 GLN 100 HE21 0.02 -0.07 0.15 -0.04 6.97 7.02 1in0B1 GLN 100 HE22 0.01 -0.06 0.11 -0.04 7.69 7.71 1in0B1 GLY 101 H 0.01 0.74 0.29 -0.55 8.43 8.92 1in0B1 GLY 101 HA2 0.02 -0.06 0.43 -0.51 4.01 3.88 1in0B1 GLY 101 HA3 0.01 0.11 0.61 -0.51 4.01 4.23 1in0B1 ILE 102 H 0.03 0.79 0.25 -0.55 8.25 8.77 1in0B1 ILE 102 HA 0.08 0.16 0.71 -0.75 4.18 4.38 1in0B1 ILE 102 HB 0.03 -0.03 -0.12 -0.04 1.89 1.73 1in0B1 ILE 102 HG12 0.22 0.11 -0.26 -0.04 1.49 1.51 1in0B1 ILE 102 HG13 0.07 -0.06 -0.02 -0.04 1.21 1.15 1in0B1 ILE 102 HG23 0.09 0.00 -0.25 -0.04 0.93 0.73 1in0B1 ILE 102 HD13 0.02 -0.00 -0.32 -0.04 0.88 0.53 1in0B1 GLU 103 H 0.04 0.20 0.03 -0.55 8.60 8.32 1in0B1 GLU 103 HA 0.02 0.20 0.76 -0.75 4.29 4.51 1in0B1 GLU 103 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1in0B1 GLU 103 HB3 0.02 -0.10 0.11 -0.04 1.99 1.97 1in0B1 GLU 103 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 1in0B1 GLU 103 HG3 0.02 0.08 -0.17 -0.04 2.34 2.22 1in0B1 THR 104 H 0.01 0.21 0.14 -0.55 8.28 8.09 1in0B1 THR 104 HA 0.01 0.08 0.29 -0.75 4.39 4.01 1in0B1 THR 104 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 1in0B1 THR 104 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 1in0B1 GLU 105 H 0.02 0.12 -0.12 -0.55 8.60 8.07 1in0B1 GLU 105 HA 0.02 0.07 0.43 -0.75 4.29 4.05 1in0B1 GLU 105 HB2 0.02 0.00 0.09 -0.04 2.09 2.15 1in0B1 GLU 105 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 1in0B1 GLU 105 HG2 0.02 0.05 -0.20 -0.04 2.34 2.17 1in0B1 GLU 105 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1in0B1 MET 106 H 0.04 0.19 -0.33 -0.55 8.47 7.82 1in0B1 MET 106 HA 0.07 0.11 0.39 -0.75 4.52 4.34 1in0B1 MET 106 HB2 0.07 0.02 -0.01 -0.04 2.15 2.19 1in0B1 MET 106 HB3 0.08 0.04 0.03 -0.04 2.03 2.15 1in0B1 MET 106 HG2 0.19 0.05 -0.13 -0.04 2.63 2.69 1in0B1 MET 106 HG3 0.27 -0.03 -0.25 -0.04 2.56 2.50 1in0B1 MET 106 HE3 0.04 -0.03 -0.20 -0.04 2.10 1.87 1in0B1 ALA 107 H 0.03 0.45 -0.23 -0.55 8.40 8.10 1in0B1 ALA 107 HA -0.01 0.01 0.23 -0.75 4.34 3.81 1in0B1 ALA 107 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.31 1in0B1 LYS 108 H 0.01 0.67 -0.18 -0.55 8.42 8.37 1in0B1 LYS 108 HA -0.00 -0.04 0.42 -0.75 4.32 3.95 1in0B1 LYS 108 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 1in0B1 LYS 108 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1in0B1 LYS 108 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1in0B1 LYS 108 HG3 0.00 0.15 0.02 -0.04 1.46 1.59 1in0B1 LYS 108 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.60 1in0B1 LYS 108 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1in0B1 LYS 108 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1in0B1 LYS 108 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1in0B1 LYS 109 H 0.03 0.49 -0.17 -0.55 8.42 8.21 1in0B1 LYS 109 HA 0.02 -0.00 0.44 -0.75 4.32 4.03 1in0B1 LYS 109 HB2 0.06 0.25 0.18 -0.04 1.87 2.32 1in0B1 LYS 109 HB3 0.06 -0.06 -0.08 -0.04 1.79 1.67 1in0B1 LYS 109 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 1in0B1 LYS 109 HG3 0.03 0.01 0.07 -0.04 1.46 1.54 1in0B1 LYS 109 HD2 0.07 -0.03 0.05 -0.04 1.69 1.73 1in0B1 LYS 109 HD3 0.05 0.07 0.09 -0.04 1.68 1.86 1in0B1 LYS 109 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.89 1in0B1 LYS 109 HE3 0.03 -0.11 -0.11 -0.04 2.99 2.77 1in0B1 ILE 110 H 0.00 0.47 -0.22 -0.55 8.25 7.95 1in0B1 ILE 110 HA -0.02 0.04 0.57 -0.75 4.18 4.02 1in0B1 ILE 110 HB -0.07 0.18 0.16 -0.04 1.89 2.12 1in0B1 ILE 110 HG12 -0.26 -0.02 -0.01 -0.04 1.49 1.16 1in0B1 ILE 110 HG13 -0.06 0.14 -0.02 -0.04 1.21 1.23 1in0B1 ILE 110 HG23 -0.08 -0.03 -0.23 -0.04 0.93 0.55 1in0B1 ILE 110 HD13 -0.56 -0.02 -0.13 -0.04 0.88 0.13 1in0B1 THR 111 H -0.02 0.65 0.02 -0.55 8.28 8.38 1in0B1 THR 111 HA -0.02 -0.00 0.40 -0.75 4.39 4.01 1in0B1 THR 111 HB -0.02 -0.03 0.04 -0.04 4.32 4.28 1in0B1 THR 111 HG23 -0.03 0.04 -0.06 -0.04 1.22 1.13 1in0B1 LYS 112 H 0.00 0.61 -0.20 -0.55 8.42 8.27 1in0B1 LYS 112 HA 0.00 -0.02 0.43 -0.75 4.32 3.98 1in0B1 LYS 112 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1in0B1 LYS 112 HB3 0.01 0.11 0.14 -0.04 1.79 2.01 1in0B1 LYS 112 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1in0B1 LYS 112 HG3 0.01 0.00 -0.24 -0.04 1.46 1.19 1in0B1 LYS 112 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1in0B1 LYS 112 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1in0B1 LYS 112 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1in0B1 LYS 112 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1in0B1 LEU 113 H 0.01 0.45 -0.26 -0.55 8.37 8.02 1in0B1 LEU 113 HA 0.02 0.00 0.43 -0.75 4.35 4.05 1in0B1 LEU 113 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 1in0B1 LEU 113 HB3 0.02 0.10 0.22 -0.04 1.64 1.94 1in0B1 LEU 113 HG 0.03 -0.00 -0.22 -0.04 1.64 1.40 1in0B1 LEU 113 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1in0B1 LEU 113 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1in0B1 VAL 114 H 0.01 0.63 -0.11 -0.55 8.24 8.22 1in0B1 VAL 114 HA 0.02 -0.03 0.29 -0.75 4.13 3.65 1in0B1 VAL 114 HB -0.00 0.05 0.10 -0.04 2.12 2.22 1in0B1 VAL 114 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 1in0B1 VAL 114 HG23 0.02 0.03 -0.05 -0.04 0.95 0.90 1in0B1 LYS 115 H 0.00 0.62 -0.08 -0.55 8.42 8.41 1in0B1 LYS 115 HA -0.00 -0.00 0.30 -0.75 4.32 3.87 1in0B1 LYS 115 HB2 0.00 0.13 0.20 -0.04 1.87 2.15 1in0B1 LYS 115 HB3 0.00 -0.06 -0.02 -0.04 1.79 1.67 1in0B1 LYS 115 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.43 1in0B1 LYS 115 HG3 -0.00 0.20 0.07 -0.04 1.46 1.68 1in0B1 LYS 115 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1in0B1 LYS 115 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1in0B1 LYS 115 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 1in0B1 LYS 115 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 1in0B1 ASP 116 H 0.01 0.59 -0.06 -0.55 8.40 8.39 1in0B1 ASP 116 HA 0.01 -0.03 0.37 -0.75 4.63 4.22 1in0B1 ASP 116 HB2 0.01 0.14 0.03 -0.04 2.71 2.86 1in0B1 ASP 116 HB3 0.01 -0.08 0.03 -0.04 2.70 2.61 1in0B1 SER 117 H 0.01 0.50 -0.42 -0.55 8.46 8.00 1in0B1 SER 117 HA 0.01 0.05 0.42 -0.75 4.49 4.22 1in0B1 SER 117 HB2 0.01 -0.09 0.07 -0.04 3.95 3.89 1in0B1 SER 117 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1in0B1 LYS 118 H 0.01 0.46 -0.34 -0.55 8.42 7.99 1in0B1 LYS 118 HA 0.00 0.13 0.30 -0.75 4.32 4.00 1in0B1 LYS 118 HB2 0.01 0.03 0.16 -0.04 1.87 2.02 1in0B1 LYS 118 HB3 0.00 -0.09 0.15 -0.04 1.79 1.81 1in0B1 LYS 118 HG2 0.01 0.14 -0.64 -0.04 1.46 0.93 1in0B1 LYS 118 HG3 0.00 -0.09 -0.07 -0.04 1.46 1.26 1in0B1 LYS 118 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 1in0B1 LYS 118 HD3 0.00 0.16 -0.04 -0.04 1.68 1.76 1in0B1 LYS 118 HE2 0.00 0.09 0.01 -0.04 2.99 3.06 1in0B1 LYS 118 HE3 0.00 -0.09 -0.00 -0.04 2.99 2.86 1in0B1 ILE 119 H 0.01 0.06 -0.47 -0.55 8.25 7.30 1in0B1 ILE 119 HA 0.01 0.01 0.36 -0.75 4.18 3.80 1in0B1 ILE 119 HB 0.02 0.02 -0.04 -0.04 1.89 1.86 1in0B1 ILE 119 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1in0B1 ILE 119 HG13 0.01 0.09 -0.10 -0.04 1.21 1.17 1in0B1 ILE 119 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 1in0B1 ILE 119 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1in0B1 LYS 120 H 0.01 0.04 0.08 -0.55 8.42 7.99 1in0B1 LYS 120 HA 0.00 0.27 0.51 -0.75 4.32 4.35 1in0B1 LYS 120 HB2 0.00 -0.13 0.27 -0.04 1.87 1.97 1in0B1 LYS 120 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 1in0B1 LYS 120 HG2 0.00 0.05 0.02 -0.04 1.46 1.50 1in0B1 LYS 120 HG3 0.00 0.09 0.04 -0.04 1.46 1.55 1in0B1 LYS 120 HD2 0.00 -0.07 0.08 -0.04 1.69 1.66 1in0B1 LYS 120 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1in0B1 LYS 120 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 1in0B1 LYS 120 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1in0B1 VAL 121 H -0.00 0.62 0.10 -0.55 8.24 8.40 1in0B1 VAL 121 HA -0.02 0.16 0.86 -0.75 4.13 4.38 1in0B1 VAL 121 HB -0.05 0.05 -0.08 -0.04 2.12 2.00 1in0B1 VAL 121 HG13 0.01 -0.05 -0.40 -0.04 0.97 0.50 1in0B1 VAL 121 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 1in0B1 GLN 122 H -0.05 0.77 0.39 -0.55 8.47 9.04 1in0B1 GLN 122 HA -0.03 0.21 1.02 -0.75 4.36 4.81 1in0B1 GLN 122 HB2 -0.03 0.02 0.03 -0.04 2.15 2.13 1in0B1 GLN 122 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1in0B1 GLN 122 HG2 -0.03 -0.01 -0.04 -0.04 2.40 2.28 1in0B1 GLN 122 HG3 -0.04 0.16 0.11 -0.04 2.39 2.58 1in0B1 GLN 122 HE21 -0.04 -0.02 -0.10 -0.04 6.97 6.77 1in0B1 GLN 122 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.54 1in0B1 THR 123 H -0.04 0.19 0.19 -0.55 8.28 8.07 1in0B1 THR 123 HA -0.08 0.41 1.31 -0.75 4.39 5.28 1in0B1 THR 123 HB -0.05 -0.02 -0.09 -0.04 4.32 4.12 1in0B1 THR 123 HG23 -0.05 0.00 -0.23 -0.04 1.22 0.91 1in0B1 GLN 124 H -0.07 0.80 0.32 -0.55 8.47 8.97 1in0B1 GLN 124 HA -0.03 0.18 0.94 -0.75 4.36 4.70 1in0B1 GLN 124 HB2 -0.05 -0.04 0.12 -0.04 2.15 2.14 1in0B1 GLN 124 HB3 -0.03 0.02 -0.09 -0.04 2.02 1.88 1in0B1 GLN 124 HG2 -0.03 0.04 -0.03 -0.04 2.40 2.34 1in0B1 GLN 124 HG3 -0.04 -0.04 -0.46 -0.04 2.39 1.81 1in0B1 GLN 124 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 1in0B1 GLN 124 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 1in0B1 ILE 125 H -0.03 0.20 0.07 -0.55 8.25 7.94 1in0B1 ILE 125 HA -0.03 0.17 0.69 -0.75 4.18 4.26 1in0B1 ILE 125 HB -0.02 -0.02 0.18 -0.04 1.89 1.99 1in0B1 ILE 125 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1in0B1 ILE 125 HG13 -0.02 -0.04 -0.09 -0.04 1.21 1.01 1in0B1 ILE 125 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1in0B1 ILE 125 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1in0B1 GLN 126 H -0.03 0.60 0.19 -0.55 8.47 8.69 1in0B1 GLN 126 HA -0.02 0.16 0.90 -0.75 4.36 4.64 1in0B1 GLN 126 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.12 1in0B1 GLN 126 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.95 1in0B1 GLN 126 HG2 -0.03 -0.04 -0.41 -0.04 2.40 1.88 1in0B1 GLN 126 HG3 -0.04 0.02 -0.05 -0.04 2.39 2.28 1in0B1 GLN 126 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.84 1in0B1 GLN 126 HE22 -0.04 -0.01 -0.09 -0.04 7.69 7.52 1in0B1 GLY 127 H -0.01 0.16 0.06 -0.55 8.43 8.10 1in0B1 GLY 127 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 1in0B1 GLY 127 HA3 -0.01 0.02 0.49 -0.51 4.01 4.01 1in0B1 GLU 128 H -0.00 0.12 0.23 -0.55 8.60 8.40 1in0B1 GLU 128 HA 0.00 0.37 0.87 -0.75 4.29 4.78 1in0B1 GLU 128 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1in0B1 GLU 128 HB3 0.01 -0.22 0.27 -0.04 1.99 2.01 1in0B1 GLU 128 HG2 0.01 0.10 -0.13 -0.04 2.34 2.28 1in0B1 GLU 128 HG3 0.00 -0.07 -0.14 -0.04 2.34 2.09 1in0B1 GLN 129 H -0.01 0.46 -0.14 -0.55 8.47 8.23 1in0B1 GLN 129 HA -0.02 0.17 0.89 -0.75 4.36 4.66 1in0B1 GLN 129 HB2 -0.02 0.08 0.04 -0.04 2.15 2.21 1in0B1 GLN 129 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.96 1in0B1 GLN 129 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 1in0B1 GLN 129 HG3 -0.01 -0.09 -0.14 -0.04 2.39 2.11 1in0B1 GLN 129 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1in0B1 GLN 129 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1in0B1 VAL 130 H -0.05 0.62 0.33 -0.55 8.24 8.59 1in0B1 VAL 130 HA -0.05 0.26 1.25 -0.75 4.13 4.83 1in0B1 VAL 130 HB -0.09 -0.03 0.11 -0.04 2.12 2.07 1in0B1 VAL 130 HG13 -0.07 -0.01 -0.29 -0.04 0.97 0.57 1in0B1 VAL 130 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.66 1in0B1 ARG 131 H -0.07 0.96 0.39 -0.55 8.46 9.19 1in0B1 ARG 131 HA -0.13 0.20 1.09 -0.75 4.34 4.75 1in0B1 ARG 131 HB2 -0.07 -0.04 0.05 -0.04 1.90 1.80 1in0B1 ARG 131 HB3 -0.08 -0.06 0.17 -0.04 1.80 1.78 1in0B1 ARG 131 HG2 -0.12 -0.03 -0.25 -0.04 1.67 1.23 1in0B1 ARG 131 HG3 -0.15 0.19 0.04 -0.04 1.67 1.71 1in0B1 ARG 131 HD2 -0.06 -0.04 -0.07 -0.04 3.22 3.02 1in0B1 ARG 131 HD3 -0.07 -0.00 -0.10 -0.04 3.22 3.01 1in0B1 VAL 132 H -0.43 0.57 0.36 -0.55 8.24 8.18 1in0B1 VAL 132 HA -0.21 0.27 1.03 -0.75 4.13 4.46 1in0B1 VAL 132 HB -1.39 -0.06 0.14 -0.04 2.12 0.76 1in0B1 VAL 132 HG13 -0.17 -0.00 -0.18 -0.04 0.97 0.58 1in0B1 VAL 132 HG23 -0.11 0.01 -0.15 -0.04 0.95 0.66 1in0B1 THR 133 H -0.14 0.73 0.36 -0.55 8.28 8.68 1in0B1 THR 133 HA -0.13 0.28 1.20 -0.75 4.39 4.99 1in0B1 THR 133 HB -0.07 -0.05 0.04 -0.04 4.32 4.20 1in0B1 THR 133 HG23 -0.04 0.02 -0.16 -0.04 1.22 1.00 1in0B1 GLY 134 H -0.03 0.86 0.37 -0.55 8.43 9.09 1in0B1 GLY 134 HA2 -0.02 0.07 0.68 -0.51 4.01 4.24 1in0B1 GLY 134 HA3 -0.00 0.00 0.35 -0.51 4.01 3.85 1in0B1 LYS 135 H 0.00 0.18 0.23 -0.55 8.42 8.28 1in0B1 LYS 135 HA 0.01 0.20 0.61 -0.75 4.32 4.39 1in0B1 LYS 135 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 1in0B1 LYS 135 HB3 0.01 -0.00 0.07 -0.04 1.79 1.82 1in0B1 LYS 135 HG2 0.00 0.04 0.04 -0.04 1.46 1.49 1in0B1 LYS 135 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.48 1in0B1 LYS 135 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1in0B1 LYS 135 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1in0B1 LYS 135 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1in0B1 LYS 135 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1in0B1 SER 136 H 0.02 0.08 0.02 -0.55 8.46 8.03 1in0B1 SER 136 HA 0.02 0.28 0.98 -0.75 4.49 5.02 1in0B1 SER 136 HB2 0.01 0.12 0.06 -0.04 3.95 4.11 1in0B1 SER 136 HB3 0.02 0.06 0.15 -0.04 3.93 4.11 1in0B1 ARG 137 H 0.02 0.25 0.18 -0.55 8.46 8.36 1in0B1 ARG 137 HA 0.08 0.14 0.31 -0.75 4.34 4.11 1in0B1 ARG 137 HB2 0.05 0.10 0.06 -0.04 1.90 2.07 1in0B1 ARG 137 HB3 0.02 0.04 0.17 -0.04 1.80 1.99 1in0B1 ARG 137 HG2 0.00 -0.02 -0.22 -0.04 1.67 1.40 1in0B1 ARG 137 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1in0B1 ARG 137 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.15 1in0B1 ARG 137 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1in0B1 ASP 138 H 0.02 0.10 -0.16 -0.55 8.40 7.80 1in0B1 ASP 138 HA -0.00 0.09 0.31 -0.75 4.63 4.27 1in0B1 ASP 138 HB2 0.01 -0.05 0.02 -0.04 2.71 2.65 1in0B1 ASP 138 HB3 0.00 0.06 -0.15 -0.04 2.70 2.58 1in0B1 ASP 139 H 0.03 0.12 -0.32 -0.55 8.40 7.67 1in0B1 ASP 139 HA 0.02 0.07 0.41 -0.75 4.63 4.39 1in0B1 ASP 139 HB2 0.04 0.13 -0.05 -0.04 2.71 2.79 1in0B1 ASP 139 HB3 0.03 -0.00 -0.09 -0.04 2.70 2.60 1in0B1 LEU 140 H 0.09 0.30 -0.41 -0.55 8.37 7.80 1in0B1 LEU 140 HA 0.33 0.05 0.31 -0.75 4.35 4.27 1in0B1 LEU 140 HB2 0.21 0.09 0.08 -0.04 1.64 1.98 1in0B1 LEU 140 HB3 0.64 -0.03 -0.07 -0.04 1.64 2.14 1in0B1 LEU 140 HG 0.11 0.12 -0.16 -0.04 1.64 1.67 1in0B1 LEU 140 HD13 0.17 0.04 -0.36 -0.04 0.93 0.75 1in0B1 LEU 140 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.64 1in0B1 GLN 141 H 0.04 0.54 -0.16 -0.55 8.47 8.34 1in0B1 GLN 141 HA -0.13 0.00 0.32 -0.75 4.36 3.80 1in0B1 GLN 141 HB2 -0.03 0.10 0.18 -0.04 2.15 2.37 1in0B1 GLN 141 HB3 -0.08 -0.02 0.04 -0.04 2.02 1.92 1in0B1 GLN 141 HG2 -0.05 0.01 0.01 -0.04 2.40 2.33 1in0B1 GLN 141 HG3 -0.06 -0.03 -0.02 -0.04 2.39 2.24 1in0B1 GLN 141 HE21 -0.29 0.01 -0.03 -0.04 6.97 6.61 1in0B1 GLN 141 HE22 -0.20 -0.01 -0.07 -0.04 7.69 7.37 1in0B1 ALA 142 H 0.00 0.56 -0.09 -0.55 8.40 8.32 1in0B1 ALA 142 HA -0.03 -0.00 0.33 -0.75 4.34 3.89 1in0B1 ALA 142 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 1in0B1 VAL 143 H 0.05 0.47 -0.38 -0.55 8.24 7.82 1in0B1 VAL 143 HA 0.04 0.03 0.42 -0.75 4.13 3.87 1in0B1 VAL 143 HB 0.26 0.15 0.13 -0.04 2.12 2.61 1in0B1 VAL 143 HG13 0.23 -0.02 -0.20 -0.04 0.97 0.93 1in0B1 VAL 143 HG23 0.07 0.00 -0.07 -0.04 0.95 0.91 1in0B1 ILE 144 H -0.17 0.49 -0.08 -0.55 8.25 7.94 1in0B1 ILE 144 HA -0.50 0.01 0.39 -0.75 4.18 3.31 1in0B1 ILE 144 HB -0.43 0.14 0.16 -0.04 1.89 1.72 1in0B1 ILE 144 HG12 -1.71 -0.03 -0.01 -0.04 1.49 -0.30 1in0B1 ILE 144 HG13 -1.08 0.01 0.00 -0.04 1.21 0.10 1in0B1 ILE 144 HG23 -0.86 -0.01 -0.15 -0.04 0.93 -0.13 1in0B1 ILE 144 HD13 -0.83 -0.01 -0.08 -0.04 0.88 -0.08 1in0B1 GLN 145 H -0.14 0.50 -0.11 -0.55 8.47 8.17 1in0B1 GLN 145 HA -0.07 0.01 0.40 -0.75 4.36 3.95 1in0B1 GLN 145 HB2 -0.05 0.14 0.13 -0.04 2.15 2.32 1in0B1 GLN 145 HB3 -0.03 -0.00 -0.09 -0.04 2.02 1.86 1in0B1 GLN 145 HG2 -0.08 -0.00 0.01 -0.04 2.40 2.28 1in0B1 GLN 145 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.27 1in0B1 GLN 145 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1in0B1 GLN 145 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1in0B1 LEU 146 H -0.02 0.40 -0.33 -0.55 8.37 7.87 1in0B1 LEU 146 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1in0B1 LEU 146 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1in0B1 LEU 146 HB3 0.03 0.21 0.21 -0.04 1.64 2.04 1in0B1 LEU 146 HG 0.03 -0.04 -0.23 -0.04 1.64 1.36 1in0B1 LEU 146 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1in0B1 LEU 146 HD23 0.03 0.00 -0.12 -0.04 0.89 0.76 1in0B1 VAL 147 H 0.04 0.71 0.02 -0.55 8.24 8.45 1in0B1 VAL 147 HA 0.11 -0.00 0.47 -0.75 4.13 3.95 1in0B1 VAL 147 HB 0.23 0.06 0.13 -0.04 2.12 2.49 1in0B1 VAL 147 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.96 1in0B1 VAL 147 HG23 0.07 0.01 -0.01 -0.04 0.95 0.99 1in0B1 LYS 148 H 0.08 0.59 -0.22 -0.55 8.42 8.32 1in0B1 LYS 148 HA 0.22 -0.03 0.35 -0.75 4.32 4.10 1in0B1 LYS 148 HB2 0.02 0.08 0.21 -0.04 1.87 2.13 1in0B1 LYS 148 HB3 0.06 -0.05 0.02 -0.04 1.79 1.78 1in0B1 LYS 148 HG2 0.18 -0.04 0.08 -0.04 1.46 1.64 1in0B1 LYS 148 HG3 0.37 -0.03 0.03 -0.04 1.46 1.79 1in0B1 LYS 148 HD2 -0.08 -0.00 -0.13 -0.04 1.69 1.43 1in0B1 LYS 148 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1in0B1 LYS 148 HE2 0.32 0.01 0.02 -0.04 2.99 3.30 1in0B1 LYS 148 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1in0B1 SER 149 H 0.06 0.33 -0.41 -0.55 8.46 7.89 1in0B1 SER 149 HA 0.04 0.03 0.60 -0.75 4.49 4.41 1in0B1 SER 149 HB2 0.02 -0.11 0.08 -0.04 3.95 3.89 1in0B1 SER 149 HB3 0.02 0.29 0.15 -0.04 3.93 4.36 1in0B1 ALA 150 H 0.08 0.26 -0.23 -0.55 8.40 7.97 1in0B1 ALA 150 HA 0.05 0.02 0.54 -0.75 4.34 4.20 1in0B1 ALA 150 HB3 0.08 0.00 0.06 -0.04 1.41 1.52 1in0B1 GLU 151 H 0.05 0.14 -0.02 -0.55 8.60 8.23 1in0B1 GLU 151 HA 0.04 0.24 0.89 -0.75 4.29 4.70 1in0B1 GLU 151 HB2 0.02 -0.01 0.23 -0.04 2.09 2.28 1in0B1 GLU 151 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 1in0B1 GLU 151 HG2 0.02 0.12 -0.36 -0.04 2.34 2.09 1in0B1 GLU 151 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1in0B1 LEU 152 H 0.13 0.26 -0.09 -0.55 8.37 8.12 1in0B1 LEU 152 HA 0.07 0.12 0.52 -0.75 4.35 4.30 1in0B1 LEU 152 HB2 0.35 0.04 0.02 -0.04 1.64 2.01 1in0B1 LEU 152 HB3 0.18 -0.00 0.04 -0.04 1.64 1.82 1in0B1 LEU 152 HG 0.19 0.03 -0.04 -0.04 1.64 1.77 1in0B1 LEU 152 HD13 0.11 0.00 -0.12 -0.04 0.93 0.88 1in0B1 LEU 152 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 1in0B1 GLY 153 H -0.02 0.04 -0.24 -0.55 8.43 7.66 1in0B1 GLY 153 HA2 -0.04 0.00 0.22 -0.51 4.01 3.68 1in0B1 GLY 153 HA3 -0.02 0.21 0.87 -0.51 4.01 4.57 1in0B1 GLN 154 H -0.24 0.21 0.00 -0.55 8.47 7.89 1in0B1 GLN 154 HA -0.17 0.17 0.34 -0.75 4.36 3.95 1in0B1 GLN 154 HB2 -0.13 0.12 0.13 -0.04 2.15 2.24 1in0B1 GLN 154 HB3 -0.11 -0.02 -0.27 -0.04 2.02 1.58 1in0B1 GLN 154 HG2 -0.49 -0.13 -0.25 -0.04 2.40 1.49 1in0B1 GLN 154 HG3 -0.29 0.19 -0.17 -0.04 2.39 2.08 1in0B1 GLN 154 HE21 0.03 0.27 0.07 -0.04 6.97 7.30 1in0B1 GLN 154 HE22 -0.01 0.01 -0.09 -0.04 7.69 7.56 1in0B1 PRO 155 HA -0.35 0.09 0.63 -0.51 4.44 4.30 1in0B1 PRO 155 HB2 -0.12 0.05 -0.04 -0.04 2.28 2.13 1in0B1 PRO 155 HB3 -0.12 0.01 0.07 -0.04 2.02 1.93 1in0B1 PRO 155 HG2 -0.12 0.06 0.00 -0.04 2.03 1.93 1in0B1 PRO 155 HG3 -0.08 -0.03 -0.02 -0.04 2.03 1.85 1in0B1 PRO 155 HD2 -0.16 0.21 0.01 -0.04 3.68 3.70 1in0B1 PRO 155 HD3 -0.13 0.01 -0.16 -0.04 3.65 3.33 1in0B1 PHE 156 H -0.14 0.20 0.20 -0.55 8.34 8.04 1in0B1 PHE 156 HA -0.16 0.27 1.15 -0.75 4.62 5.12 1in0B1 PHE 156 HB2 -0.21 -0.02 0.03 -0.04 3.15 2.90 1in0B1 PHE 156 HB3 -0.54 0.02 -0.10 -0.04 3.06 2.40 1in0B1 PHE 156 HD2 -0.04 0.08 -0.14 -0.04 7.28 7.14 1in0B1 PHE 156 HE2 -0.00 -0.08 -0.15 -0.04 7.38 7.11 1in0B1 PHE 156 HZ -0.00 -0.04 -0.16 -0.04 7.32 7.08 1in0B1 GLN 157 H -0.10 0.86 0.40 -0.55 8.47 9.09 1in0B1 GLN 157 HA -0.18 0.26 1.08 -0.75 4.36 4.77 1in0B1 GLN 157 HB2 -0.05 -0.09 -0.01 -0.04 2.15 1.96 1in0B1 GLN 157 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1in0B1 GLN 157 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.30 1in0B1 GLN 157 HG3 -0.01 0.12 -0.11 -0.04 2.39 2.34 1in0B1 GLN 157 HE21 -0.06 0.10 -0.28 -0.04 6.97 6.68 1in0B1 GLN 157 HE22 -0.04 0.09 -0.31 -0.04 7.69 7.39 1in0B1 PHE 158 H 0.10 0.22 0.19 -0.55 8.34 8.29 1in0B1 PHE 158 HA -0.01 0.44 1.08 -0.75 4.62 5.37 1in0B1 PHE 158 HB2 0.07 -0.03 0.22 -0.04 3.15 3.37 1in0B1 PHE 158 HB3 -0.05 0.00 0.02 -0.04 3.06 3.00 1in0B1 PHE 158 HD2 0.01 0.02 -0.03 -0.04 7.28 7.23 1in0B1 PHE 158 HE2 0.04 0.02 -0.07 -0.04 7.38 7.34 1in0B1 PHE 158 HZ 0.06 0.02 -0.09 -0.04 7.32 7.26 1in0B1 ASN 159 H -0.03 0.59 0.27 -0.55 8.53 8.81 1in0B1 ASN 159 HA 0.01 0.15 0.63 -0.75 4.76 4.79 1in0B1 ASN 159 HB2 0.05 -0.08 0.19 -0.04 2.88 2.99 1in0B1 ASN 159 HB3 0.06 0.08 -0.24 -0.04 2.79 2.65 1in0B1 ASN 159 HD21 -0.01 0.00 -0.12 -0.04 7.03 6.86 1in0B1 ASN 159 HD22 0.01 0.02 -0.12 -0.04 7.74 7.61 1in0B1 ASN 160 H 0.01 0.15 0.14 -0.55 8.53 8.28 1in0B1 ASN 160 HA 0.02 0.07 0.35 -0.75 4.76 4.44 1in0B1 ASN 160 HB2 -0.03 -0.04 -0.05 -0.04 2.88 2.72 1in0B1 ASN 160 HB3 -0.07 0.05 -0.02 -0.04 2.79 2.71 1in0B1 ASN 160 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 1in0B1 ASN 160 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 1in0B1 PHE 161 H 0.19 -0.01 -0.12 -0.55 8.34 7.85 1in0B1 PHE 161 HA 0.14 0.33 0.81 -0.75 4.62 5.14 1in0B1 PHE 161 HB2 0.05 -0.07 0.10 -0.04 3.15 3.20 1in0B1 PHE 161 HB3 0.07 0.03 -0.00 -0.04 3.06 3.11 1in0B1 PHE 161 HD2 0.11 -0.00 -0.02 -0.04 7.28 7.33 1in0B1 PHE 161 HE2 -0.12 0.06 -0.07 -0.04 7.38 7.20 1in0B1 PHE 161 HZ -0.14 0.02 -0.09 -0.04 7.32 7.07 1in0B1 ARG 162 H 0.15 0.68 0.41 -0.55 8.46 9.15 1in0B1 ARG 162 HA 0.09 0.12 0.84 -0.75 4.34 4.63 1in0B1 ARG 162 HB2 0.03 -0.00 0.03 -0.04 1.90 1.92 1in0B1 ARG 162 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.73 1in0B1 ARG 162 HG2 0.03 -0.03 -0.11 -0.04 1.67 1.52 1in0B1 ARG 162 HG3 0.04 0.07 -0.82 -0.04 1.67 0.92 1in0B1 ARG 162 HD2 -0.01 0.09 -0.12 -0.04 3.22 3.14 1in0B1 ARG 162 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1in0B1 ASP 163 H 0.05 0.17 0.06 -0.55 8.40 8.13 1in0B1 ASP 163 HA 0.05 0.09 0.21 -0.75 4.63 4.22 1in0B1 ASP 163 HB2 0.03 0.01 0.10 -0.04 2.71 2.80 1in0B1 ASP 163 HB3 0.02 0.05 0.09 -0.04 2.70 2.82