============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 13 1.000 43.048 29.650 5.187 -99.200 -91.000 HIS 17 0.900 38.230 38.742 5.243 -99.200 -91.000 HIS 20 0.900 28.913 45.253 7.948 -99.200 -91.000 PHE 33 1.000 35.801 46.357 10.258 -99.200 -91.000 HIS 42 0.900 38.218 41.875 1.289 -99.200 -91.000 HIS 44 0.900 43.077 38.905 1.993 -99.200 -91.000 TYR 46 0.840 43.072 34.387 4.935 -99.200 -91.000 HIS 53 0.900 56.180 24.342 23.329 -99.200 -91.000 TYR 72 0.840 47.297 16.056 15.331 -99.200 -91.000 HIS 83 0.900 39.971 26.643 -3.366 -99.200 -91.000 TYR 92 0.840 35.530 31.733 15.968 -99.200 -91.000 PHE 93 1.000 36.114 33.551 11.350 -99.200 -91.000 TYR 106 0.840 37.992 28.403 12.611 -99.200 -91.000 TRP 108 1.040 45.480 28.617 20.606 -99.200 -91.000 TRP6 108 1.020 47.834 28.512 20.763 -99.200 -91.000 TYR 121 0.840 56.233 28.696 21.101 -99.200 -91.000 TYR 126 0.840 53.471 35.005 7.027 -99.200 -91.000 TYR 135 0.840 45.586 33.614 20.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b66A1 LEU 7 HA -0.01 -0.04 0.21 -0.75 4.35 3.76 1b66A1 ARG 8 H -0.01 0.15 0.09 -0.55 8.46 8.14 1b66A1 ARG 8 HA -0.01 0.19 1.09 -0.75 4.34 4.86 1b66A1 ARG 8 HB2 -0.02 -0.06 0.03 -0.04 1.90 1.82 1b66A1 ARG 8 HB3 -0.01 0.12 0.03 -0.04 1.80 1.90 1b66A1 ARG 8 HG2 -0.01 0.07 -0.10 -0.04 1.67 1.59 1b66A1 ARG 8 HG3 -0.01 -0.11 -0.36 -0.04 1.67 1.15 1b66A1 ARG 8 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1b66A1 ARG 8 HD3 -0.01 0.08 -0.02 -0.04 3.22 3.23 1b66A1 ARG 9 H -0.01 0.14 0.16 -0.55 8.46 8.19 1b66A1 ARG 9 HA -0.01 0.07 0.44 -0.75 4.34 4.08 1b66A1 ARG 9 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 1b66A1 ARG 9 HB3 -0.01 0.07 0.02 -0.04 1.80 1.84 1b66A1 ARG 9 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1b66A1 ARG 9 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 1b66A1 ARG 9 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1b66A1 ARG 9 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1b66A1 ARG 10 H -0.02 0.15 0.21 -0.55 8.46 8.24 1b66A1 ARG 10 HA -0.03 0.25 1.01 -0.75 4.34 4.81 1b66A1 ARG 10 HB2 -0.04 -0.04 0.09 -0.04 1.90 1.86 1b66A1 ARG 10 HB3 -0.07 0.03 -0.02 -0.04 1.80 1.70 1b66A1 ARG 10 HG2 -0.06 -0.03 -0.27 -0.04 1.67 1.27 1b66A1 ARG 10 HG3 -0.04 0.09 -0.13 -0.04 1.67 1.55 1b66A1 ARG 10 HD2 -0.06 0.00 -0.06 -0.04 3.22 3.06 1b66A1 ARG 10 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1b66A1 ALA 11 H -0.02 0.63 0.33 -0.55 8.40 8.79 1b66A1 ALA 11 HA -0.02 0.13 0.71 -0.75 4.34 4.41 1b66A1 ALA 11 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.30 1b66A1 ARG 12 H -0.02 0.19 0.19 -0.55 8.46 8.26 1b66A1 ARG 12 HA -0.00 0.33 1.15 -0.75 4.34 5.06 1b66A1 ARG 12 HB2 -0.04 -0.05 0.12 -0.04 1.90 1.89 1b66A1 ARG 12 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.73 1b66A1 ARG 12 HG2 -0.35 0.07 -0.07 -0.04 1.67 1.28 1b66A1 ARG 12 HG3 -0.16 -0.06 -0.14 -0.04 1.67 1.27 1b66A1 ARG 12 HD2 -0.08 -0.03 -0.04 -0.04 3.22 3.03 1b66A1 ARG 12 HD3 -0.23 0.00 -0.09 -0.04 3.22 2.85 1b66A1 LEU 13 H 0.03 0.77 0.31 -0.55 8.37 8.94 1b66A1 LEU 13 HA 0.03 0.13 0.92 -0.75 4.35 4.67 1b66A1 LEU 13 HB2 0.02 -0.03 -0.05 -0.04 1.64 1.54 1b66A1 LEU 13 HB3 0.03 0.01 0.07 -0.04 1.64 1.71 1b66A1 LEU 13 HG 0.04 0.03 -0.29 -0.04 1.64 1.38 1b66A1 LEU 13 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 1b66A1 LEU 13 HD23 0.03 -0.07 -0.02 -0.04 0.89 0.79 1b66A1 SER 14 H 0.04 0.21 0.19 -0.55 8.46 8.35 1b66A1 SER 14 HA 0.06 0.43 1.20 -0.75 4.49 5.42 1b66A1 SER 14 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.92 1b66A1 SER 14 HB3 0.07 0.01 -0.14 -0.04 3.93 3.82 1b66A1 ARG 15 H 0.06 0.57 0.34 -0.55 8.46 8.88 1b66A1 ARG 15 HA 0.04 0.13 0.90 -0.75 4.34 4.65 1b66A1 ARG 15 HB2 0.04 -0.03 -0.10 -0.04 1.90 1.77 1b66A1 ARG 15 HB3 0.05 -0.00 0.04 -0.04 1.80 1.85 1b66A1 ARG 15 HG2 0.05 0.18 -0.19 -0.04 1.67 1.67 1b66A1 ARG 15 HG3 0.04 -0.02 0.10 -0.04 1.67 1.74 1b66A1 ARG 15 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.12 1b66A1 ARG 15 HD3 0.05 -0.02 -0.19 -0.04 3.22 3.01 1b66A1 LEU 16 H 0.04 0.16 0.21 -0.55 8.37 8.24 1b66A1 LEU 16 HA 0.08 0.44 1.14 -0.75 4.35 5.24 1b66A1 LEU 16 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 1b66A1 LEU 16 HB3 0.03 -0.04 0.10 -0.04 1.64 1.69 1b66A1 LEU 16 HG 0.03 0.07 -0.06 -0.04 1.64 1.63 1b66A1 LEU 16 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.75 1b66A1 LEU 16 HD23 -0.00 -0.01 -0.22 -0.04 0.89 0.62 1b66A1 VAL 17 H 0.09 0.62 0.42 -0.55 8.24 8.82 1b66A1 VAL 17 HA 0.07 0.11 0.55 -0.75 4.13 4.10 1b66A1 VAL 17 HB 0.10 0.03 0.09 -0.04 2.12 2.30 1b66A1 VAL 17 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 1b66A1 VAL 17 HG23 0.16 0.00 -0.16 -0.04 0.95 0.91 1b66A1 SER 18 H 0.09 0.23 0.20 -0.55 8.46 8.43 1b66A1 SER 18 HA 0.07 0.26 1.00 -0.75 4.49 5.07 1b66A1 SER 18 HB2 -0.02 0.05 0.00 -0.04 3.95 3.93 1b66A1 SER 18 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.91 1b66A1 PHE 19 H -0.22 0.50 0.25 -0.55 8.34 8.32 1b66A1 PHE 19 HA 0.02 0.13 0.74 -0.75 4.62 4.76 1b66A1 PHE 19 HB2 -0.00 -0.00 0.01 -0.04 3.15 3.12 1b66A1 PHE 19 HB3 0.03 0.02 -0.16 -0.04 3.06 2.91 1b66A1 PHE 19 HD2 -0.01 0.04 -0.40 -0.04 7.28 6.88 1b66A1 PHE 19 HE2 -0.30 -0.00 -0.18 -0.04 7.38 6.86 1b66A1 PHE 19 HZ -0.61 -0.03 -0.13 -0.04 7.32 6.51 1b66A1 SER 20 H 0.02 0.11 0.27 -0.55 8.46 8.31 1b66A1 SER 20 HA -0.05 0.33 1.16 -0.75 4.49 5.16 1b66A1 SER 20 HB2 -0.68 -0.07 0.22 -0.04 3.95 3.39 1b66A1 SER 20 HB3 -0.21 0.05 0.04 -0.04 3.93 3.77 1b66A1 ALA 21 H 0.06 0.53 0.46 -0.55 8.40 8.91 1b66A1 ALA 21 HA 0.03 0.25 0.96 -0.75 4.34 4.83 1b66A1 ALA 21 HB3 0.18 0.03 -0.00 -0.04 1.41 1.57 1b66A1 SER 22 H 0.01 0.48 0.53 -0.55 8.46 8.93 1b66A1 SER 22 HA -0.06 0.24 1.24 -0.75 4.49 5.15 1b66A1 SER 22 HB2 -0.04 0.08 0.21 -0.04 3.95 4.15 1b66A1 SER 22 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.87 1b66A1 HIS 23 H -0.09 0.71 0.47 -0.55 8.41 8.95 1b66A1 HIS 23 HA -0.11 -0.05 0.38 -0.75 4.63 4.10 1b66A1 HIS 23 HB2 -0.15 -0.05 0.21 -0.04 3.26 3.23 1b66A1 HIS 23 HB3 -0.12 0.10 0.03 -0.04 3.20 3.17 1b66A1 HIS 23 HD2 -0.45 0.01 -0.18 -0.04 6.97 6.31 1b66A1 HIS 23 HE1 0.08 -0.07 -0.12 -0.04 7.75 7.59 1b66A1 ARG 24 H -0.14 0.28 0.17 -0.55 8.46 8.22 1b66A1 ARG 24 HA -0.14 0.24 0.75 -0.75 4.34 4.43 1b66A1 ARG 24 HB2 -0.06 0.01 -0.14 -0.04 1.90 1.68 1b66A1 ARG 24 HB3 -0.08 -0.08 0.01 -0.04 1.80 1.61 1b66A1 ARG 24 HG2 -0.06 0.02 -0.43 -0.04 1.67 1.16 1b66A1 ARG 24 HG3 -0.02 0.19 -0.21 -0.04 1.67 1.58 1b66A1 ARG 24 HD2 -0.08 0.11 -0.08 -0.04 3.22 3.13 1b66A1 ARG 24 HD3 -0.11 -0.12 -0.16 -0.04 3.22 2.78 1b66A1 LEU 25 H -0.20 0.61 0.10 -0.55 8.37 8.34 1b66A1 LEU 25 HA -0.41 -0.04 0.66 -0.75 4.35 3.80 1b66A1 LEU 25 HB2 -0.40 0.05 -0.03 -0.04 1.64 1.23 1b66A1 LEU 25 HB3 -1.39 -0.05 -0.07 -0.04 1.64 0.09 1b66A1 LEU 25 HG -0.22 0.05 -0.09 -0.04 1.64 1.34 1b66A1 LEU 25 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1b66A1 LEU 25 HD23 -0.05 0.01 -0.34 -0.04 0.89 0.47 1b66A1 HIS 26 H -0.27 0.21 0.13 -0.55 8.41 7.93 1b66A1 HIS 26 HA -0.07 0.01 0.47 -0.75 4.63 4.29 1b66A1 HIS 26 HB2 -0.08 0.16 -0.36 -0.04 3.26 2.94 1b66A1 HIS 26 HB3 -0.07 0.03 -0.12 -0.04 3.20 2.99 1b66A1 HIS 26 HD2 0.01 -0.00 -0.32 -0.04 6.97 6.61 1b66A1 HIS 26 HE1 0.04 -0.07 -0.07 -0.04 7.75 7.60 1b66A1 SER 27 H -0.21 0.17 0.09 -0.55 8.46 7.97 1b66A1 SER 27 HA -0.02 0.35 1.02 -0.75 4.49 5.08 1b66A1 SER 27 HB2 0.12 0.03 -0.02 -0.04 3.95 4.04 1b66A1 SER 27 HB3 0.06 -0.03 0.12 -0.04 3.93 4.04 1b66A1 PRO 28 HA 0.01 0.18 0.54 -0.51 4.44 4.66 1b66A1 PRO 28 HB2 0.03 0.02 0.08 -0.04 2.28 2.38 1b66A1 PRO 28 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 1b66A1 PRO 28 HG2 0.02 0.00 0.03 -0.04 2.03 2.04 1b66A1 PRO 28 HG3 0.04 0.13 0.06 -0.04 2.03 2.23 1b66A1 PRO 28 HD2 0.02 0.10 0.22 -0.04 3.68 3.99 1b66A1 PRO 28 HD3 0.09 0.22 0.03 -0.04 3.65 3.95 1b66A1 SER 29 H -0.02 -0.01 -0.52 -0.55 8.46 7.37 1b66A1 SER 29 HA -0.00 0.15 0.60 -0.75 4.49 4.48 1b66A1 SER 29 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.82 1b66A1 SER 29 HB3 -0.00 0.00 0.06 -0.04 3.93 3.94 1b66A1 LEU 30 H -0.05 0.35 -0.23 -0.55 8.37 7.90 1b66A1 LEU 30 HA -0.02 0.11 0.80 -0.75 4.35 4.47 1b66A1 LEU 30 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 1b66A1 LEU 30 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 1b66A1 LEU 30 HG -0.06 -0.05 -0.06 -0.04 1.64 1.43 1b66A1 LEU 30 HD13 -0.03 0.02 -0.17 -0.04 0.93 0.71 1b66A1 LEU 30 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1b66A1 SER 31 H -0.01 0.04 0.14 -0.55 8.46 8.08 1b66A1 SER 31 HA 0.02 0.23 0.43 -0.75 4.49 4.41 1b66A1 SER 31 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 1b66A1 SER 31 HB3 0.00 0.15 0.13 -0.04 3.93 4.17 1b66A1 ALA 32 H 0.05 0.19 0.17 -0.55 8.40 8.26 1b66A1 ALA 32 HA 0.15 0.17 0.39 -0.75 4.34 4.30 1b66A1 ALA 32 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 1b66A1 GLU 33 H 0.03 0.06 -0.12 -0.55 8.60 8.03 1b66A1 GLU 33 HA 0.03 0.16 0.38 -0.75 4.29 4.10 1b66A1 GLU 33 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1b66A1 GLU 33 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 1b66A1 GLU 33 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 1b66A1 GLU 33 HG3 0.01 0.03 0.03 -0.04 2.34 2.38 1b66A1 GLU 34 H 0.00 0.03 -0.23 -0.55 8.60 7.86 1b66A1 GLU 34 HA -0.03 0.10 0.54 -0.75 4.29 4.14 1b66A1 GLU 34 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 1b66A1 GLU 34 HB3 -0.06 0.06 0.05 -0.04 1.99 2.01 1b66A1 GLU 34 HG2 -0.03 0.07 0.04 -0.04 2.34 2.38 1b66A1 GLU 34 HG3 -0.01 -0.09 0.07 -0.04 2.34 2.26 1b66A1 ASN 35 H 0.02 0.60 -0.22 -0.55 8.53 8.38 1b66A1 ASN 35 HA 0.05 -0.04 0.38 -0.75 4.76 4.40 1b66A1 ASN 35 HB2 0.12 0.20 0.11 -0.04 2.88 3.27 1b66A1 ASN 35 HB3 0.27 0.07 -0.04 -0.04 2.79 3.05 1b66A1 ASN 35 HD21 -0.40 0.45 0.05 -0.04 7.03 7.10 1b66A1 ASN 35 HD22 -0.07 0.18 -0.31 -0.04 7.74 7.50 1b66A1 LEU 36 H 0.06 0.30 -0.30 -0.55 8.37 7.88 1b66A1 LEU 36 HA 0.09 0.09 0.42 -0.75 4.35 4.20 1b66A1 LEU 36 HB2 0.05 0.07 0.10 -0.04 1.64 1.82 1b66A1 LEU 36 HB3 0.03 0.09 0.15 -0.04 1.64 1.86 1b66A1 LEU 36 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 1b66A1 LEU 36 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1b66A1 LEU 36 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.63 1b66A1 LYS 37 H -0.01 0.44 -0.11 -0.55 8.42 8.19 1b66A1 LYS 37 HA -0.02 0.01 0.42 -0.75 4.32 3.98 1b66A1 LYS 37 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.93 1b66A1 LYS 37 HB3 -0.05 0.05 0.22 -0.04 1.79 1.97 1b66A1 LYS 37 HG2 -0.06 0.04 -0.29 -0.04 1.46 1.11 1b66A1 LYS 37 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 1b66A1 LYS 37 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1b66A1 LYS 37 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1b66A1 LYS 37 HE2 -0.07 0.03 -0.05 -0.04 2.99 2.86 1b66A1 LYS 37 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1b66A1 VAL 38 H -0.14 0.63 -0.07 -0.55 8.24 8.11 1b66A1 VAL 38 HA -0.19 0.05 0.46 -0.75 4.13 3.70 1b66A1 VAL 38 HB -0.66 0.02 0.09 -0.04 2.12 1.54 1b66A1 VAL 38 HG13 -0.77 -0.02 -0.15 -0.04 0.97 -0.01 1b66A1 VAL 38 HG23 -0.21 0.01 0.01 -0.04 0.95 0.72 1b66A1 PHE 39 H -0.06 0.66 -0.02 -0.55 8.34 8.36 1b66A1 PHE 39 HA 0.00 0.11 0.77 -0.75 4.62 4.75 1b66A1 PHE 39 HB2 0.01 0.25 0.02 -0.04 3.15 3.39 1b66A1 PHE 39 HB3 0.01 -0.14 -0.05 -0.04 3.06 2.84 1b66A1 PHE 39 HD2 0.01 0.07 -0.06 -0.04 7.28 7.26 1b66A1 PHE 39 HE2 -0.02 -0.09 -0.10 -0.04 7.38 7.13 1b66A1 PHE 39 HZ -0.00 -0.02 -0.13 -0.04 7.32 7.13 1b66A1 GLY 40 H 0.05 0.43 -0.24 -0.55 8.43 8.12 1b66A1 GLY 40 HA2 0.03 0.20 0.38 -0.51 4.01 4.10 1b66A1 GLY 40 HA3 0.03 -0.06 0.36 -0.51 4.01 3.82 1b66A1 LYS 41 H -0.01 0.14 0.21 -0.55 8.42 8.21 1b66A1 LYS 41 HA -0.04 0.05 0.34 -0.75 4.32 3.92 1b66A1 LYS 41 HB2 -0.08 0.02 0.10 -0.04 1.87 1.87 1b66A1 LYS 41 HB3 -0.03 0.00 0.16 -0.04 1.79 1.88 1b66A1 LYS 41 HG2 -0.03 -0.03 0.16 -0.04 1.46 1.52 1b66A1 LYS 41 HG3 -0.10 0.04 -0.06 -0.04 1.46 1.30 1b66A1 LYS 41 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1b66A1 LYS 41 HD3 -0.02 -0.00 0.06 -0.04 1.68 1.67 1b66A1 LYS 41 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1b66A1 LYS 41 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1b66A1 CYS 42 H -0.03 0.36 -0.17 -0.55 8.50 8.12 1b66A1 CYS 42 HA -0.54 0.04 0.41 -0.75 4.58 3.74 1b66A1 ASN 43 H 0.02 0.62 -0.57 -0.55 8.53 8.05 1b66A1 ASN 43 HA 0.02 0.20 0.54 -0.75 4.76 4.77 1b66A1 ASN 43 HB2 0.21 -0.05 -0.10 -0.04 2.88 2.90 1b66A1 ASN 43 HB3 0.09 0.06 -0.06 -0.04 2.79 2.84 1b66A1 ASN 43 HD21 0.65 -0.14 0.00 -0.04 7.03 7.50 1b66A1 ASN 43 HD22 0.20 0.58 0.17 -0.04 7.74 8.66 1b66A1 ASN 44 H -0.04 0.42 -0.28 -0.55 8.53 8.08 1b66A1 ASN 44 HA -0.01 -0.01 0.32 -0.75 4.76 4.30 1b66A1 ASN 44 HB2 -0.04 0.08 0.15 -0.04 2.88 3.03 1b66A1 ASN 44 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 1b66A1 ASN 44 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.86 1b66A1 ASN 44 HD22 0.04 0.47 -0.04 -0.04 7.74 8.17 1b66A1 PRO 45 HA -0.06 0.13 0.43 -0.51 4.44 4.43 1b66A1 PRO 45 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.27 1b66A1 PRO 45 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1b66A1 PRO 45 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 1b66A1 PRO 45 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 1b66A1 PRO 45 HD2 -0.01 0.03 0.18 -0.04 3.68 3.85 1b66A1 PRO 45 HD3 -0.00 0.10 0.13 -0.04 3.65 3.84 1b66A1 ASN 46 H -0.01 0.06 -0.19 -0.55 8.53 7.85 1b66A1 ASN 46 HA -0.02 0.17 0.77 -0.75 4.76 4.93 1b66A1 ASN 46 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 1b66A1 ASN 46 HB3 -0.00 0.00 0.14 -0.04 2.79 2.89 1b66A1 ASN 46 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1b66A1 ASN 46 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 1b66A1 GLY 47 H 0.02 0.47 -0.40 -0.55 8.43 7.96 1b66A1 GLY 47 HA2 0.05 0.11 0.28 -0.51 4.01 3.95 1b66A1 GLY 47 HA3 -0.01 0.04 0.53 -0.51 4.01 4.05 1b66A1 HIS 48 H -0.20 0.51 0.43 -0.55 8.41 8.61 1b66A1 HIS 48 HA -0.06 0.08 0.43 -0.75 4.63 4.33 1b66A1 HIS 48 HB2 -0.11 -0.09 0.24 -0.04 3.26 3.27 1b66A1 HIS 48 HB3 -0.06 0.11 0.10 -0.04 3.20 3.31 1b66A1 HIS 48 HD2 -0.17 0.03 -0.05 -0.04 6.97 6.74 1b66A1 HIS 48 HE1 -0.31 0.03 0.08 -0.04 7.75 7.51 1b66A1 GLY 49 H -0.13 0.21 0.25 -0.55 8.43 8.21 1b66A1 GLY 49 HA2 -0.23 0.18 1.16 -0.51 4.01 4.61 1b66A1 GLY 49 HA3 -0.15 0.02 0.36 -0.51 4.01 3.74 1b66A1 HIS 50 H -0.11 0.67 0.47 -0.55 8.41 8.90 1b66A1 HIS 50 HA -0.17 0.11 0.89 -0.75 4.63 4.71 1b66A1 HIS 50 HB2 -1.01 -0.06 0.00 -0.04 3.26 2.15 1b66A1 HIS 50 HB3 -0.69 0.23 0.01 -0.04 3.20 2.71 1b66A1 HIS 50 HD2 -0.28 -0.01 -0.18 -0.04 6.97 6.45 1b66A1 HIS 50 HE1 0.07 -0.07 -0.04 -0.04 7.75 7.66 1b66A1 ASN 51 H -0.10 0.21 0.11 -0.55 8.53 8.20 1b66A1 ASN 51 HA -0.11 0.15 0.87 -0.75 4.76 4.91 1b66A1 ASN 51 HB2 -0.08 -0.04 0.22 -0.04 2.88 2.94 1b66A1 ASN 51 HB3 -0.07 0.03 0.06 -0.04 2.79 2.76 1b66A1 ASN 51 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 1b66A1 ASN 51 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.67 1b66A1 TYR 52 H -0.24 0.48 0.16 -0.55 8.29 8.14 1b66A1 TYR 52 HA -0.23 0.27 0.76 -0.75 4.56 4.60 1b66A1 TYR 52 HB2 -1.95 -0.02 0.12 -0.04 3.06 1.17 1b66A1 TYR 52 HB3 -0.65 -0.02 -0.09 -0.04 2.98 2.19 1b66A1 TYR 52 HD2 -0.35 0.05 -0.07 -0.04 7.15 6.74 1b66A1 TYR 52 HE2 -0.15 -0.04 -0.07 -0.04 6.85 6.54 1b66A1 LYS 53 H 0.05 0.55 0.34 -0.55 8.42 8.81 1b66A1 LYS 53 HA 0.01 0.20 1.01 -0.75 4.32 4.79 1b66A1 LYS 53 HB2 -0.05 -0.03 0.17 -0.04 1.87 1.92 1b66A1 LYS 53 HB3 -0.08 -0.02 -0.04 -0.04 1.79 1.61 1b66A1 LYS 53 HG2 -0.08 0.00 -0.05 -0.04 1.46 1.29 1b66A1 LYS 53 HG3 -0.09 0.05 -0.18 -0.04 1.46 1.21 1b66A1 LYS 53 HD2 -0.17 -0.01 -0.07 -0.04 1.69 1.40 1b66A1 LYS 53 HD3 -0.24 -0.02 -0.07 -0.04 1.68 1.31 1b66A1 LYS 53 HE2 -0.84 -0.02 -0.07 -0.04 2.99 2.02 1b66A1 LYS 53 HE3 -0.32 -0.00 -0.08 -0.04 2.99 2.55 1b66A1 VAL 54 H 0.14 0.82 0.37 -0.55 8.24 9.02 1b66A1 VAL 54 HA 0.22 0.33 1.21 -0.75 4.13 5.13 1b66A1 VAL 54 HB 0.21 -0.03 0.06 -0.04 2.12 2.32 1b66A1 VAL 54 HG13 0.16 -0.00 -0.19 -0.04 0.97 0.90 1b66A1 VAL 54 HG23 0.36 -0.01 -0.25 -0.04 0.95 1.01 1b66A1 VAL 55 H 0.18 0.68 0.34 -0.55 8.24 8.89 1b66A1 VAL 55 HA 0.11 0.31 1.08 -0.75 4.13 4.88 1b66A1 VAL 55 HB 0.16 -0.07 0.12 -0.04 2.12 2.30 1b66A1 VAL 55 HG13 0.10 -0.01 -0.24 -0.04 0.97 0.78 1b66A1 VAL 55 HG23 0.19 -0.01 -0.16 -0.04 0.95 0.94 1b66A1 VAL 56 H 0.08 0.60 0.28 -0.55 8.24 8.66 1b66A1 VAL 56 HA 0.08 0.23 1.05 -0.75 4.13 4.73 1b66A1 VAL 56 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 1b66A1 VAL 56 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.78 1b66A1 VAL 56 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 1b66A1 THR 57 H 0.09 0.70 0.34 -0.55 8.28 8.85 1b66A1 THR 57 HA 0.08 0.30 1.14 -0.75 4.39 5.16 1b66A1 THR 57 HB 0.23 -0.13 0.11 -0.04 4.32 4.50 1b66A1 THR 57 HG23 0.11 0.02 -0.22 -0.04 1.22 1.09 1b66A1 ILE 58 H 0.06 0.67 0.39 -0.55 8.25 8.82 1b66A1 ILE 58 HA 0.06 0.20 1.05 -0.75 4.18 4.73 1b66A1 ILE 58 HB 0.02 0.18 0.03 -0.04 1.89 2.08 1b66A1 ILE 58 HG12 0.05 0.04 -0.31 -0.04 1.49 1.23 1b66A1 ILE 58 HG13 0.03 -0.03 -0.12 -0.04 1.21 1.05 1b66A1 ILE 58 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 1b66A1 ILE 58 HD13 0.04 0.03 0.01 -0.04 0.88 0.92 1b66A1 HIS 59 H 0.33 0.69 0.33 -0.55 8.41 9.21 1b66A1 HIS 59 HA -0.05 0.20 0.90 -0.75 4.63 4.93 1b66A1 HIS 59 HB2 -0.14 0.00 0.10 -0.04 3.26 3.19 1b66A1 HIS 59 HB3 -0.22 -0.09 -0.05 -0.04 3.20 2.79 1b66A1 HIS 59 HD2 0.05 0.15 0.10 -0.04 6.97 7.22 1b66A1 HIS 59 HE1 0.14 -0.05 -0.04 -0.04 7.75 7.75 1b66A1 GLY 60 H -0.02 0.48 0.36 -0.55 8.43 8.70 1b66A1 GLY 60 HA2 -0.15 0.05 0.30 -0.51 4.01 3.69 1b66A1 GLY 60 HA3 -0.05 0.14 0.59 -0.51 4.01 4.19 1b66A1 GLU 61 H -0.05 0.12 0.15 -0.55 8.60 8.28 1b66A1 GLU 61 HA -0.03 0.22 0.69 -0.75 4.29 4.41 1b66A1 GLU 61 HB2 -0.02 -0.05 -0.01 -0.04 2.09 1.97 1b66A1 GLU 61 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.91 1b66A1 GLU 61 HG2 -0.04 0.06 -0.10 -0.04 2.34 2.22 1b66A1 GLU 61 HG3 -0.05 -0.06 0.05 -0.04 2.34 2.24 1b66A1 ILE 62 H -0.02 0.71 0.20 -0.55 8.25 8.60 1b66A1 ILE 62 HA -0.00 0.02 0.27 -0.75 4.18 3.71 1b66A1 ILE 62 HB -0.01 -0.03 0.03 -0.04 1.89 1.84 1b66A1 ILE 62 HG12 -0.00 -0.03 -0.18 -0.04 1.49 1.23 1b66A1 ILE 62 HG13 -0.01 0.03 -0.20 -0.04 1.21 0.99 1b66A1 ILE 62 HG23 -0.00 0.04 -0.36 -0.04 0.93 0.57 1b66A1 ILE 62 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 1b66A1 ASP 63 H -0.00 0.47 -0.06 -0.55 8.40 8.26 1b66A1 ASP 63 HA -0.00 0.14 0.37 -0.75 4.63 4.38 1b66A1 ASP 63 HB2 0.00 0.32 0.16 -0.04 2.71 3.16 1b66A1 ASP 63 HB3 0.00 -0.39 0.13 -0.04 2.70 2.40 1b66A1 PRO 64 HA -0.00 0.15 0.42 -0.51 4.44 4.50 1b66A1 PRO 64 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 1b66A1 PRO 64 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1b66A1 PRO 64 HG2 -0.00 -0.05 0.06 -0.04 2.03 2.00 1b66A1 PRO 64 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1b66A1 PRO 64 HD2 -0.00 0.02 0.22 -0.04 3.68 3.87 1b66A1 PRO 64 HD3 -0.01 0.23 0.18 -0.04 3.65 4.02 1b66A1 VAL 65 H -0.00 -0.01 -0.21 -0.55 8.24 7.47 1b66A1 VAL 65 HA -0.00 0.26 0.85 -0.75 4.13 4.49 1b66A1 VAL 65 HB -0.00 -0.09 0.11 -0.04 2.12 2.10 1b66A1 VAL 65 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 1b66A1 VAL 65 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 1b66A1 THR 66 H -0.00 0.00 0.01 -0.55 8.28 7.74 1b66A1 THR 66 HA 0.00 0.20 0.51 -0.75 4.39 4.34 1b66A1 THR 66 HB 0.00 0.02 0.07 -0.04 4.32 4.38 1b66A1 THR 66 HG23 0.00 0.01 0.02 -0.04 1.22 1.20 1b66A1 GLY 67 H 0.00 0.28 -0.29 -0.55 8.43 7.87 1b66A1 GLY 67 HA2 0.00 0.17 0.17 -0.51 4.01 3.84 1b66A1 GLY 67 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 1b66A1 MET 68 H 0.00 -0.03 -0.30 -0.55 8.47 7.59 1b66A1 MET 68 HA 0.01 0.23 0.85 -0.75 4.52 4.86 1b66A1 MET 68 HB2 0.01 -0.05 -0.18 -0.04 2.15 1.89 1b66A1 MET 68 HB3 0.01 0.02 -0.38 -0.04 2.03 1.64 1b66A1 MET 68 HG2 0.01 0.05 -0.13 -0.04 2.63 2.52 1b66A1 MET 68 HG3 0.00 0.18 -0.34 -0.04 2.56 2.37 1b66A1 MET 68 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 1b66A1 VAL 69 H 0.01 0.17 0.07 -0.55 8.24 7.94 1b66A1 VAL 69 HA 0.00 0.38 0.42 -0.75 4.13 4.18 1b66A1 VAL 69 HB 0.02 -0.08 -0.02 -0.04 2.12 2.00 1b66A1 VAL 69 HG13 0.02 0.00 -0.40 -0.04 0.97 0.55 1b66A1 VAL 69 HG23 0.00 0.03 -0.29 -0.04 0.95 0.65 1b66A1 MET 70 H 0.02 0.21 -0.03 -0.55 8.47 8.12 1b66A1 MET 70 HA 0.03 0.15 0.46 -0.75 4.52 4.41 1b66A1 MET 70 HB2 0.04 0.17 -0.15 -0.04 2.15 2.17 1b66A1 MET 70 HB3 0.04 -0.05 -0.13 -0.04 2.03 1.85 1b66A1 MET 70 HG2 0.08 0.02 -0.33 -0.04 2.63 2.36 1b66A1 MET 70 HG3 0.09 0.00 0.01 -0.04 2.56 2.63 1b66A1 MET 70 HE3 -0.01 0.03 -0.03 -0.04 2.10 2.05 1b66A1 ASN 71 H 0.03 0.20 0.05 -0.55 8.53 8.26 1b66A1 ASN 71 HA 0.01 0.10 0.51 -0.75 4.76 4.63 1b66A1 ASN 71 HB2 0.01 0.11 0.13 -0.04 2.88 3.09 1b66A1 ASN 71 HB3 0.00 -0.06 0.19 -0.04 2.79 2.88 1b66A1 ASN 71 HD21 -0.00 0.06 0.03 -0.04 7.03 7.08 1b66A1 ASN 71 HD22 -0.00 0.05 0.04 -0.04 7.74 7.79 1b66A1 LEU 72 H 0.02 0.24 0.22 -0.55 8.37 8.30 1b66A1 LEU 72 HA 0.03 0.08 0.34 -0.75 4.35 4.04 1b66A1 LEU 72 HB2 0.01 0.00 0.14 -0.04 1.64 1.76 1b66A1 LEU 72 HB3 0.02 0.04 0.03 -0.04 1.64 1.68 1b66A1 LEU 72 HG 0.02 0.03 0.10 -0.04 1.64 1.74 1b66A1 LEU 72 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 1b66A1 LEU 72 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 1b66A1 THR 73 H -0.00 0.06 -0.37 -0.55 8.28 7.42 1b66A1 THR 73 HA -0.01 0.10 0.38 -0.75 4.39 4.10 1b66A1 THR 73 HB -0.02 -0.04 0.06 -0.04 4.32 4.27 1b66A1 THR 73 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.08 1b66A1 ASP 74 H -0.02 0.23 -0.16 -0.55 8.40 7.90 1b66A1 ASP 74 HA -0.19 0.07 0.34 -0.75 4.63 4.09 1b66A1 ASP 74 HB2 0.03 0.09 0.09 -0.04 2.71 2.88 1b66A1 ASP 74 HB3 -0.12 0.05 -0.02 -0.04 2.70 2.57 1b66A1 LEU 75 H 0.05 0.32 -0.22 -0.55 8.37 7.97 1b66A1 LEU 75 HA 0.29 0.06 0.37 -0.75 4.35 4.32 1b66A1 LEU 75 HB2 0.09 -0.01 -0.06 -0.04 1.64 1.63 1b66A1 LEU 75 HB3 0.06 0.06 0.03 -0.04 1.64 1.75 1b66A1 LEU 75 HG 0.07 -0.01 -0.17 -0.04 1.64 1.48 1b66A1 LEU 75 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.92 1b66A1 LEU 75 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 1b66A1 LYS 76 H 0.02 0.61 -0.16 -0.55 8.42 8.33 1b66A1 LYS 76 HA 0.03 0.01 0.35 -0.75 4.32 3.95 1b66A1 LYS 76 HB2 -0.01 0.16 0.19 -0.04 1.87 2.17 1b66A1 LYS 76 HB3 0.00 -0.04 0.00 -0.04 1.79 1.72 1b66A1 LYS 76 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1b66A1 LYS 76 HG3 0.02 0.13 0.08 -0.04 1.46 1.65 1b66A1 LYS 76 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 1b66A1 LYS 76 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1b66A1 LYS 76 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1b66A1 LYS 76 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 1b66A1 GLU 77 H -0.07 0.47 -0.16 -0.55 8.60 8.30 1b66A1 GLU 77 HA -0.05 -0.00 0.44 -0.75 4.29 3.92 1b66A1 GLU 77 HB2 -0.29 0.14 0.17 -0.04 2.09 2.07 1b66A1 GLU 77 HB3 -0.17 -0.02 0.02 -0.04 1.99 1.78 1b66A1 GLU 77 HG2 -0.07 -0.05 0.04 -0.04 2.34 2.22 1b66A1 GLU 77 HG3 -0.09 0.24 0.11 -0.04 2.34 2.56 1b66A1 TYR 78 H -0.11 0.60 -0.08 -0.55 8.29 8.15 1b66A1 TYR 78 HA -0.03 0.05 0.42 -0.75 4.56 4.24 1b66A1 TYR 78 HB2 -0.03 0.07 0.12 -0.04 3.06 3.18 1b66A1 TYR 78 HB3 -0.05 -0.02 -0.05 -0.04 2.98 2.81 1b66A1 TYR 78 HD2 -0.03 -0.06 -0.13 -0.04 7.15 6.88 1b66A1 TYR 78 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.70 1b66A1 MET 79 H 0.09 0.66 -0.14 -0.55 8.47 8.53 1b66A1 MET 79 HA 0.04 0.03 0.51 -0.75 4.52 4.34 1b66A1 MET 79 HB2 0.05 0.11 0.10 -0.04 2.15 2.37 1b66A1 MET 79 HB3 0.05 -0.08 -0.02 -0.04 2.03 1.94 1b66A1 MET 79 HG2 0.04 -0.04 -0.04 -0.04 2.63 2.55 1b66A1 MET 79 HG3 0.07 0.13 0.01 -0.04 2.56 2.73 1b66A1 MET 79 HE3 0.08 0.00 -0.17 -0.04 2.10 1.97 1b66A1 GLU 80 H 0.02 0.59 -0.14 -0.55 8.60 8.53 1b66A1 GLU 80 HA 0.02 -0.07 0.47 -0.75 4.29 3.95 1b66A1 GLU 80 HB2 0.01 0.07 0.15 -0.04 2.09 2.27 1b66A1 GLU 80 HB3 -0.01 0.15 0.22 -0.04 1.99 2.31 1b66A1 GLU 80 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.29 1b66A1 GLU 80 HG3 0.00 0.00 -0.11 -0.04 2.34 2.20 1b66A1 GLU 81 H 0.01 0.53 -0.15 -0.55 8.60 8.45 1b66A1 GLU 81 HA -0.00 0.00 0.38 -0.75 4.29 3.91 1b66A1 GLU 81 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 1b66A1 GLU 81 HB3 0.04 0.11 0.16 -0.04 1.99 2.25 1b66A1 GLU 81 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 1b66A1 GLU 81 HG3 0.00 0.04 -0.19 -0.04 2.34 2.15 1b66A1 ALA 82 H 0.01 0.53 -0.10 -0.55 8.40 8.28 1b66A1 ALA 82 HA -0.06 0.14 0.57 -0.75 4.34 4.24 1b66A1 ALA 82 HB3 -0.06 -0.02 -0.04 -0.04 1.41 1.24 1b66A1 ILE 83 H -0.02 0.45 -0.18 -0.55 8.25 7.96 1b66A1 ILE 83 HA -0.10 0.19 0.95 -0.75 4.18 4.48 1b66A1 ILE 83 HB 0.00 0.09 0.10 -0.04 1.89 2.05 1b66A1 ILE 83 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.32 1b66A1 ILE 83 HG13 -0.01 -0.06 -0.37 -0.04 1.21 0.73 1b66A1 ILE 83 HG23 -0.10 -0.02 -0.22 -0.04 0.93 0.54 1b66A1 ILE 83 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1b66A1 MET 84 H -0.02 0.35 0.19 -0.55 8.47 8.45 1b66A1 MET 84 HA -0.04 -0.06 0.42 -0.75 4.52 4.08 1b66A1 MET 84 HB2 0.02 0.08 0.28 -0.04 2.15 2.49 1b66A1 MET 84 HB3 0.04 -0.01 0.09 -0.04 2.03 2.11 1b66A1 MET 84 HG2 0.04 0.05 -0.00 -0.04 2.63 2.68 1b66A1 MET 84 HG3 0.05 -0.02 0.03 -0.04 2.56 2.59 1b66A1 MET 84 HE3 0.12 -0.01 0.10 -0.04 2.10 2.27 1b66A1 LYS 85 H -0.01 0.63 0.10 -0.55 8.42 8.59 1b66A1 LYS 85 HA 0.01 -0.01 0.32 -0.75 4.32 3.88 1b66A1 LYS 85 HB2 -0.00 0.17 0.12 -0.04 1.87 2.11 1b66A1 LYS 85 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.67 1b66A1 LYS 85 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1b66A1 LYS 85 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 1b66A1 LYS 85 HD2 -0.00 -0.07 -0.03 -0.04 1.69 1.55 1b66A1 LYS 85 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.62 1b66A1 LYS 85 HE2 0.00 0.08 -0.03 -0.04 2.99 3.01 1b66A1 LYS 85 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1b66A1 PRO 86 HA 0.01 0.18 0.78 -0.51 4.44 4.89 1b66A1 PRO 86 HB2 0.11 -0.05 -0.05 -0.04 2.28 2.25 1b66A1 PRO 86 HB3 0.07 -0.02 0.01 -0.04 2.02 2.04 1b66A1 PRO 86 HG2 0.03 0.07 -0.15 -0.04 2.03 1.94 1b66A1 PRO 86 HG3 0.07 0.09 -0.13 -0.04 2.03 2.03 1b66A1 PRO 86 HD2 -0.03 -0.11 -0.66 -0.04 3.68 2.84 1b66A1 PRO 86 HD3 0.00 0.22 -0.08 -0.04 3.65 3.76 1b66A1 LEU 87 H -0.16 0.46 -0.18 -0.55 8.37 7.94 1b66A1 LEU 87 HA -0.18 0.16 0.93 -0.75 4.35 4.51 1b66A1 LEU 87 HB2 -0.94 0.19 0.04 -0.04 1.64 0.89 1b66A1 LEU 87 HB3 -1.05 -0.16 -0.07 -0.04 1.64 0.33 1b66A1 LEU 87 HG -0.15 0.09 -0.10 -0.04 1.64 1.43 1b66A1 LEU 87 HD13 -0.40 -0.04 -0.06 -0.04 0.93 0.38 1b66A1 LEU 87 HD23 -0.35 0.01 -0.19 -0.04 0.89 0.32 1b66A1 ASP 88 H -0.09 0.53 0.15 -0.55 8.40 8.44 1b66A1 ASP 88 HA 0.16 -0.08 0.50 -0.75 4.63 4.46 1b66A1 ASP 88 HB2 0.11 -0.08 0.20 -0.04 2.71 2.90 1b66A1 ASP 88 HB3 0.10 0.15 0.16 -0.04 2.70 3.07 1b66A1 HIS 89 H -0.10 0.34 0.47 -0.55 8.41 8.58 1b66A1 HIS 89 HA 0.06 -0.03 0.41 -0.75 4.63 4.31 1b66A1 HIS 89 HB2 0.04 0.17 -0.03 -0.04 3.26 3.40 1b66A1 HIS 89 HB3 0.03 -0.04 0.27 -0.04 3.20 3.42 1b66A1 HIS 89 HD2 0.03 -0.00 0.02 -0.04 6.97 6.97 1b66A1 HIS 89 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 1b66A1 LYS 90 H 0.04 0.33 0.19 -0.55 8.42 8.42 1b66A1 LYS 90 HA 0.04 0.15 0.81 -0.75 4.32 4.57 1b66A1 LYS 90 HB2 -0.02 0.11 -0.11 -0.04 1.87 1.82 1b66A1 LYS 90 HB3 -0.00 -0.10 -0.08 -0.04 1.79 1.56 1b66A1 LYS 90 HG2 0.03 0.13 -0.82 -0.04 1.46 0.76 1b66A1 LYS 90 HG3 -0.01 0.31 -0.31 -0.04 1.46 1.40 1b66A1 LYS 90 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1b66A1 LYS 90 HD3 0.04 0.00 0.03 -0.04 1.68 1.71 1b66A1 LYS 90 HE2 0.03 -0.13 0.00 -0.04 2.99 2.85 1b66A1 LYS 90 HE3 0.04 0.06 -0.09 -0.04 2.99 2.97 1b66A1 ASN 91 H 0.01 0.26 0.11 -0.55 8.53 8.36 1b66A1 ASN 91 HA -0.01 0.10 0.83 -0.75 4.76 4.94 1b66A1 ASN 91 HB2 0.00 0.08 0.05 -0.04 2.88 2.98 1b66A1 ASN 91 HB3 0.01 -0.01 0.19 -0.04 2.79 2.93 1b66A1 ASN 91 HD21 -0.01 0.06 -0.07 -0.04 7.03 6.96 1b66A1 ASN 91 HD22 -0.00 0.05 -0.03 -0.04 7.74 7.72 1b66A1 LEU 92 H -0.05 0.67 0.26 -0.55 8.37 8.70 1b66A1 LEU 92 HA -0.10 0.10 0.30 -0.75 4.35 3.90 1b66A1 LEU 92 HB2 -0.22 -0.07 0.23 -0.04 1.64 1.54 1b66A1 LEU 92 HB3 -0.64 -0.00 0.05 -0.04 1.64 1.01 1b66A1 LEU 92 HG -0.15 0.12 0.07 -0.04 1.64 1.64 1b66A1 LEU 92 HD13 -0.54 -0.02 -0.05 -0.04 0.93 0.27 1b66A1 LEU 92 HD23 -0.23 0.00 -0.04 -0.04 0.89 0.58 1b66A1 ASP 93 H -0.03 0.06 -0.05 -0.55 8.40 7.84 1b66A1 ASP 93 HA 0.09 0.19 0.26 -0.75 4.63 4.41 1b66A1 ASP 93 HB2 0.00 -0.02 0.03 -0.04 2.71 2.68 1b66A1 ASP 93 HB3 0.03 0.15 0.11 -0.04 2.70 2.95 1b66A1 LEU 94 H 0.01 0.05 -0.27 -0.55 8.37 7.61 1b66A1 LEU 94 HA 0.02 0.26 0.93 -0.75 4.35 4.81 1b66A1 LEU 94 HB2 0.01 -0.02 0.01 -0.04 1.64 1.59 1b66A1 LEU 94 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 1b66A1 LEU 94 HG 0.00 -0.09 -0.13 -0.04 1.64 1.38 1b66A1 LEU 94 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.85 1b66A1 LEU 94 HD23 0.01 0.04 -0.09 -0.04 0.89 0.80 1b66A1 ASP 95 H 0.02 0.62 0.07 -0.55 8.40 8.56 1b66A1 ASP 95 HA 0.02 0.21 1.02 -0.75 4.63 5.12 1b66A1 ASP 95 HB2 0.01 0.02 0.05 -0.04 2.71 2.74 1b66A1 ASP 95 HB3 0.02 0.06 0.15 -0.04 2.70 2.89 1b66A1 VAL 96 H 0.06 0.35 -0.17 -0.55 8.24 7.94 1b66A1 VAL 96 HA 0.06 0.28 1.00 -0.75 4.13 4.71 1b66A1 VAL 96 HB 0.28 0.04 0.19 -0.04 2.12 2.60 1b66A1 VAL 96 HG13 -0.09 -0.06 -0.05 -0.04 0.97 0.73 1b66A1 VAL 96 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 1b66A1 PRO 97 HA 0.04 0.08 0.31 -0.51 4.44 4.37 1b66A1 PRO 97 HB2 0.07 -0.01 0.06 -0.04 2.28 2.37 1b66A1 PRO 97 HB3 0.04 0.02 0.06 -0.04 2.02 2.11 1b66A1 PRO 97 HG2 0.05 0.05 0.06 -0.04 2.03 2.15 1b66A1 PRO 97 HG3 0.04 0.06 0.03 -0.04 2.03 2.13 1b66A1 PRO 97 HD2 0.09 0.07 0.17 -0.04 3.68 3.97 1b66A1 PRO 97 HD3 0.05 0.38 0.08 -0.04 3.65 4.12 1b66A1 TYR 98 H 0.15 0.15 -0.26 -0.55 8.29 7.78 1b66A1 TYR 98 HA -0.09 0.03 0.31 -0.75 4.56 4.06 1b66A1 TYR 98 HB2 0.05 0.02 0.06 -0.04 3.06 3.14 1b66A1 TYR 98 HB3 -0.27 0.03 -0.01 -0.04 2.98 2.69 1b66A1 TYR 98 HD2 -1.02 0.02 -0.16 -0.04 7.15 5.94 1b66A1 TYR 98 HE2 -0.25 -0.00 -0.07 -0.04 6.85 6.49 1b66A1 PHE 99 H 0.10 0.57 -0.31 -0.55 8.34 8.15 1b66A1 PHE 99 HA -0.07 0.04 0.76 -0.75 4.62 4.59 1b66A1 PHE 99 HB2 -0.01 0.30 -0.02 -0.04 3.15 3.37 1b66A1 PHE 99 HB3 0.00 -0.05 0.07 -0.04 3.06 3.04 1b66A1 PHE 99 HD2 -0.05 0.13 -0.20 -0.04 7.28 7.11 1b66A1 PHE 99 HE2 -0.29 -0.02 -0.21 -0.04 7.38 6.82 1b66A1 PHE 99 HZ -0.04 -0.01 -0.28 -0.04 7.32 6.95 1b66A1 ALA 100 H 0.00 0.55 -0.21 -0.55 8.40 8.20 1b66A1 ALA 100 HA 0.04 0.15 0.51 -0.75 4.34 4.29 1b66A1 ALA 100 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 1b66A1 ASP 101 H -0.09 0.17 -0.18 -0.55 8.40 7.76 1b66A1 ASP 101 HA -0.02 0.22 0.89 -0.75 4.63 4.98 1b66A1 ASP 101 HB2 -0.05 -0.05 0.13 -0.04 2.71 2.70 1b66A1 ASP 101 HB3 -0.04 -0.00 -0.07 -0.04 2.70 2.54 1b66A1 VAL 102 H -0.05 0.21 -0.18 -0.55 8.24 7.67 1b66A1 VAL 102 HA -0.03 0.08 0.86 -0.75 4.13 4.29 1b66A1 VAL 102 HB -0.40 0.09 0.07 -0.04 2.12 1.84 1b66A1 VAL 102 HG13 0.05 0.01 -0.05 -0.04 0.97 0.93 1b66A1 VAL 102 HG23 -0.42 -0.02 -0.12 -0.04 0.95 0.35 1b66A1 VAL 103 H 0.07 0.08 0.11 -0.55 8.24 7.95 1b66A1 VAL 103 HA 0.05 0.20 0.59 -0.75 4.13 4.22 1b66A1 VAL 103 HB 0.10 -0.06 0.11 -0.04 2.12 2.23 1b66A1 VAL 103 HG13 -0.11 -0.05 -0.14 -0.04 0.97 0.63 1b66A1 VAL 103 HG23 0.08 0.06 -0.09 -0.04 0.95 0.96 1b66A1 SER 104 H 0.04 0.23 0.14 -0.55 8.46 8.31 1b66A1 SER 104 HA 0.09 0.16 0.46 -0.75 4.49 4.44 1b66A1 SER 104 HB2 -0.39 -0.01 0.11 -0.04 3.95 3.62 1b66A1 SER 104 HB3 -0.60 0.10 0.03 -0.04 3.93 3.42 1b66A1 THR 105 H 0.14 0.36 -0.31 -0.55 8.28 7.91 1b66A1 THR 105 HA 0.16 0.14 0.39 -0.75 4.39 4.33 1b66A1 THR 105 HB 0.11 -0.11 0.10 -0.04 4.32 4.38 1b66A1 THR 105 HG23 0.16 0.04 -0.04 -0.04 1.22 1.33 1b66A1 THR 106 H 0.10 0.18 0.11 -0.55 8.28 8.13 1b66A1 THR 106 HA 0.12 0.15 0.30 -0.75 4.39 4.21 1b66A1 THR 106 HB 0.04 -0.01 -0.03 -0.04 4.32 4.28 1b66A1 THR 106 HG23 0.06 0.02 -0.09 -0.04 1.22 1.16 1b66A1 GLU 107 H 0.07 0.07 -0.20 -0.55 8.60 7.99 1b66A1 GLU 107 HA 0.02 0.08 0.33 -0.75 4.29 3.97 1b66A1 GLU 107 HB2 0.05 -0.06 0.05 -0.04 2.09 2.10 1b66A1 GLU 107 HB3 -0.01 0.08 -0.03 -0.04 1.99 1.99 1b66A1 GLU 107 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1b66A1 GLU 107 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 1b66A1 ASN 108 H 0.12 0.09 -0.29 -0.55 8.53 7.90 1b66A1 ASN 108 HA 0.10 0.05 0.37 -0.75 4.76 4.52 1b66A1 ASN 108 HB2 0.31 0.11 0.12 -0.04 2.88 3.38 1b66A1 ASN 108 HB3 0.42 0.04 -0.00 -0.04 2.79 3.21 1b66A1 ASN 108 HD21 0.09 -0.04 0.03 -0.04 7.03 7.07 1b66A1 ASN 108 HD22 0.16 0.40 0.13 -0.04 7.74 8.40 1b66A1 VAL 109 H 0.16 0.37 -0.39 -0.55 8.24 7.83 1b66A1 VAL 109 HA 0.36 0.08 0.40 -0.75 4.13 4.22 1b66A1 VAL 109 HB 0.08 0.05 0.05 -0.04 2.12 2.25 1b66A1 VAL 109 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.74 1b66A1 VAL 109 HG23 -0.21 0.04 -0.14 -0.04 0.95 0.60 1b66A1 ALA 110 H 0.11 0.53 -0.13 -0.55 8.40 8.36 1b66A1 ALA 110 HA 0.17 0.02 0.37 -0.75 4.34 4.14 1b66A1 ALA 110 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 1b66A1 VAL 111 H -0.03 0.52 -0.12 -0.55 8.24 8.06 1b66A1 VAL 111 HA -0.16 -0.01 0.42 -0.75 4.13 3.62 1b66A1 VAL 111 HB -0.05 0.05 0.09 -0.04 2.12 2.17 1b66A1 VAL 111 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.70 1b66A1 VAL 111 HG23 -0.77 0.02 -0.01 -0.04 0.95 0.15 1b66A1 TYR 112 H 0.09 0.59 -0.20 -0.55 8.29 8.22 1b66A1 TYR 112 HA -0.54 -0.01 0.38 -0.75 4.56 3.64 1b66A1 TYR 112 HB2 -0.74 0.01 0.08 -0.04 3.06 2.37 1b66A1 TYR 112 HB3 -0.03 0.09 0.17 -0.04 2.98 3.18 1b66A1 TYR 112 HD2 -0.68 -0.00 -0.11 -0.04 7.15 6.32 1b66A1 TYR 112 HE2 -0.12 0.02 -0.04 -0.04 6.85 6.67 1b66A1 ILE 113 H 0.16 0.51 -0.25 -0.55 8.25 8.12 1b66A1 ILE 113 HA -0.14 0.13 0.43 -0.75 4.18 3.84 1b66A1 ILE 113 HB 0.15 0.05 0.09 -0.04 1.89 2.14 1b66A1 ILE 113 HG12 0.08 0.06 -0.03 -0.04 1.49 1.56 1b66A1 ILE 113 HG13 0.27 0.07 0.01 -0.04 1.21 1.52 1b66A1 ILE 113 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 1b66A1 ILE 113 HD13 0.17 -0.04 -0.13 -0.04 0.88 0.83 1b66A1 TRP 114 H 0.28 0.59 -0.14 -0.55 7.97 8.15 1b66A1 TRP 114 HA -0.00 -0.03 0.35 -0.75 4.62 4.19 1b66A1 TRP 114 HB2 0.23 -0.01 0.07 -0.04 3.23 3.48 1b66A1 TRP 114 HB3 0.17 0.15 0.20 -0.04 3.23 3.70 1b66A1 TRP 114 HD1 0.09 0.04 -0.23 -0.04 7.22 7.07 1b66A1 TRP 114 HE1 -0.02 0.04 -0.09 -0.04 10.20 10.09 1b66A1 TRP 114 HE3 -0.05 0.01 -0.17 -0.04 7.59 7.34 1b66A1 TRP 114 HZ2 -0.11 0.05 -0.16 -0.04 7.44 7.18 1b66A1 TRP 114 HZ3 -0.22 -0.00 -0.59 -0.04 7.13 6.28 1b66A1 TRP 114 HH2 -0.20 0.22 -0.39 -0.04 7.19 6.77 1b66A1 GLU 115 H 0.15 0.68 -0.09 -0.55 8.60 8.78 1b66A1 GLU 115 HA 0.05 -0.02 0.30 -0.75 4.29 3.87 1b66A1 GLU 115 HB2 -0.21 0.12 0.14 -0.04 2.09 2.11 1b66A1 GLU 115 HB3 -0.09 -0.04 -0.02 -0.04 1.99 1.80 1b66A1 GLU 115 HG2 0.16 -0.05 0.00 -0.04 2.34 2.42 1b66A1 GLU 115 HG3 0.15 0.13 0.03 -0.04 2.34 2.61 1b66A1 ASN 116 H -0.35 0.60 -0.11 -0.55 8.53 8.12 1b66A1 ASN 116 HA -0.23 -0.02 0.43 -0.75 4.76 4.19 1b66A1 ASN 116 HB2 -0.38 0.10 0.24 -0.04 2.88 2.79 1b66A1 ASN 116 HB3 -0.22 -0.06 0.00 -0.04 2.79 2.48 1b66A1 ASN 116 HD21 -0.21 -0.11 0.02 -0.04 7.03 6.69 1b66A1 ASN 116 HD22 -0.21 0.51 0.17 -0.04 7.74 8.17 1b66A1 LEU 117 H -0.22 0.67 -0.12 -0.55 8.37 8.15 1b66A1 LEU 117 HA -0.18 -0.00 0.49 -0.75 4.35 3.90 1b66A1 LEU 117 HB2 -0.36 0.18 0.15 -0.04 1.64 1.57 1b66A1 LEU 117 HB3 -0.31 -0.12 -0.02 -0.04 1.64 1.14 1b66A1 LEU 117 HG -0.12 0.16 0.01 -0.04 1.64 1.64 1b66A1 LEU 117 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.62 1b66A1 LEU 117 HD23 -0.08 -0.03 -0.10 -0.04 0.89 0.64 1b66A1 GLN 118 H -0.33 0.58 -0.15 -0.55 8.47 8.03 1b66A1 GLN 118 HA -0.29 -0.03 0.43 -0.75 4.36 3.71 1b66A1 GLN 118 HB2 -0.14 0.15 0.13 -0.04 2.15 2.24 1b66A1 GLN 118 HB3 -0.12 -0.06 0.01 -0.04 2.02 1.81 1b66A1 GLN 118 HG2 -0.85 0.21 -0.03 -0.04 2.40 1.69 1b66A1 GLN 118 HG3 -0.10 -0.06 -0.07 -0.04 2.39 2.12 1b66A1 GLN 118 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 1b66A1 GLN 118 HE22 0.25 0.01 -0.05 -0.04 7.69 7.86 1b66A1 ARG 119 H -0.14 0.40 -0.24 -0.55 8.46 7.92 1b66A1 ARG 119 HA -0.07 -0.01 0.39 -0.75 4.34 3.90 1b66A1 ARG 119 HB2 -0.08 0.17 0.08 -0.04 1.90 2.02 1b66A1 ARG 119 HB3 -0.05 -0.08 0.06 -0.04 1.80 1.69 1b66A1 ARG 119 HG2 -0.05 -0.08 0.03 -0.04 1.67 1.53 1b66A1 ARG 119 HG3 -0.09 0.20 0.08 -0.04 1.67 1.81 1b66A1 ARG 119 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 1b66A1 ARG 119 HD3 -0.04 -0.07 0.00 -0.04 3.22 3.07 1b66A1 LEU 120 H -0.14 0.25 -0.48 -0.55 8.37 7.45 1b66A1 LEU 120 HA -0.03 0.16 0.95 -0.75 4.35 4.68 1b66A1 LEU 120 HB2 -0.09 0.06 0.10 -0.04 1.64 1.67 1b66A1 LEU 120 HB3 0.15 -0.11 -0.05 -0.04 1.64 1.59 1b66A1 LEU 120 HG 0.04 -0.03 -0.09 -0.04 1.64 1.52 1b66A1 LEU 120 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 1b66A1 LEU 120 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 1b66A1 LEU 121 H -0.30 0.62 0.18 -0.55 8.37 8.32 1b66A1 LEU 121 HA -0.66 0.04 0.59 -0.75 4.35 3.56 1b66A1 LEU 121 HB2 -0.32 0.00 0.05 -0.04 1.64 1.33 1b66A1 LEU 121 HB3 -0.32 -0.02 0.08 -0.04 1.64 1.34 1b66A1 LEU 121 HG -0.45 0.11 0.06 -0.04 1.64 1.32 1b66A1 LEU 121 HD13 -0.30 -0.03 -0.10 -0.04 0.93 0.46 1b66A1 LEU 121 HD23 -0.94 -0.02 -0.04 -0.04 0.89 -0.16 1b66A1 PRO 122 HA -0.05 0.05 0.48 -0.51 4.44 4.41 1b66A1 PRO 122 HB2 -0.05 0.00 0.03 -0.04 2.28 2.22 1b66A1 PRO 122 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 1b66A1 PRO 122 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1b66A1 PRO 122 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1b66A1 PRO 122 HD2 -0.20 0.02 0.20 -0.04 3.68 3.66 1b66A1 PRO 122 HD3 -0.23 0.18 0.21 -0.04 3.65 3.77 1b66A1 VAL 123 H -0.03 0.07 0.16 -0.55 8.24 7.89 1b66A1 VAL 123 HA -0.04 0.09 0.44 -0.75 4.13 3.86 1b66A1 VAL 123 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1b66A1 VAL 123 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1b66A1 VAL 123 HG23 -0.02 0.02 0.09 -0.04 0.95 1.00 1b66A1 GLY 124 H -0.00 0.14 0.17 -0.55 8.43 8.19 1b66A1 GLY 124 HA2 0.08 0.03 0.33 -0.51 4.01 3.95 1b66A1 GLY 124 HA3 0.03 0.07 0.43 -0.51 4.01 4.03 1b66A1 ALA 125 H -0.03 0.38 -0.43 -0.55 8.40 7.77 1b66A1 ALA 125 HA 0.07 0.22 0.63 -0.75 4.34 4.51 1b66A1 ALA 125 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 1b66A1 LEU 126 H -0.14 0.08 -0.03 -0.55 8.37 7.73 1b66A1 LEU 126 HA -0.14 0.04 0.50 -0.75 4.35 4.00 1b66A1 LEU 126 HB2 -0.45 -0.00 0.01 -0.04 1.64 1.16 1b66A1 LEU 126 HB3 -0.64 -0.00 0.01 -0.04 1.64 0.97 1b66A1 LEU 126 HG -1.15 -0.00 -0.31 -0.04 1.64 0.13 1b66A1 LEU 126 HD13 -0.24 0.02 -0.02 -0.04 0.93 0.65 1b66A1 LEU 126 HD23 -1.40 -0.02 -0.10 -0.04 0.89 -0.67 1b66A1 TYR 127 H 0.03 0.60 0.47 -0.55 8.29 8.84 1b66A1 TYR 127 HA -0.13 0.21 0.94 -0.75 4.56 4.83 1b66A1 TYR 127 HB2 -0.66 0.02 -0.17 -0.04 3.06 2.22 1b66A1 TYR 127 HB3 -0.14 -0.01 -0.17 -0.04 2.98 2.63 1b66A1 TYR 127 HD2 -0.34 0.02 -0.10 -0.04 7.15 6.68 1b66A1 TYR 127 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1b66A1 LYS 128 H 0.11 0.41 0.36 -0.55 8.42 8.75 1b66A1 LYS 128 HA 0.18 0.23 0.78 -0.75 4.32 4.75 1b66A1 LYS 128 HB2 -0.33 0.10 -0.30 -0.04 1.87 1.30 1b66A1 LYS 128 HB3 0.10 -0.09 -0.06 -0.04 1.79 1.70 1b66A1 LYS 128 HG2 0.05 -0.00 -0.30 -0.04 1.46 1.16 1b66A1 LYS 128 HG3 -0.08 0.01 -0.09 -0.04 1.46 1.26 1b66A1 LYS 128 HD2 0.08 -0.03 -0.15 -0.04 1.69 1.55 1b66A1 LYS 128 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 1b66A1 LYS 128 HE2 -0.07 -0.01 -0.10 -0.04 2.99 2.77 1b66A1 LYS 128 HE3 -0.03 0.04 -0.13 -0.04 2.99 2.83 1b66A1 VAL 129 H 0.20 0.62 0.31 -0.55 8.24 8.82 1b66A1 VAL 129 HA 0.15 0.20 0.88 -0.75 4.13 4.61 1b66A1 VAL 129 HB 0.42 -0.03 0.19 -0.04 2.12 2.65 1b66A1 VAL 129 HG13 0.19 0.00 -0.10 -0.04 0.97 1.02 1b66A1 VAL 129 HG23 0.23 -0.00 -0.13 -0.04 0.95 1.00 1b66A1 LYS 130 H 0.12 0.73 0.31 -0.55 8.42 9.03 1b66A1 LYS 130 HA 0.03 0.29 1.09 -0.75 4.32 4.97 1b66A1 LYS 130 HB2 0.05 -0.02 0.01 -0.04 1.87 1.87 1b66A1 LYS 130 HB3 0.11 -0.05 0.20 -0.04 1.79 2.01 1b66A1 LYS 130 HG2 -0.26 -0.01 -0.26 -0.04 1.46 0.89 1b66A1 LYS 130 HG3 -0.14 0.02 -0.08 -0.04 1.46 1.21 1b66A1 LYS 130 HD2 0.04 -0.00 -0.08 -0.04 1.69 1.61 1b66A1 LYS 130 HD3 0.15 -0.02 -0.09 -0.04 1.68 1.68 1b66A1 LYS 130 HE2 -0.38 0.00 -0.13 -0.04 2.99 2.44 1b66A1 LYS 130 HE3 -0.12 -0.01 -0.12 -0.04 2.99 2.69 1b66A1 VAL 131 H 0.00 0.63 0.32 -0.55 8.24 8.64 1b66A1 VAL 131 HA 0.17 0.33 1.17 -0.75 4.13 5.05 1b66A1 VAL 131 HB 0.10 -0.06 0.12 -0.04 2.12 2.24 1b66A1 VAL 131 HG13 0.21 -0.01 -0.23 -0.04 0.97 0.90 1b66A1 VAL 131 HG23 0.17 -0.00 -0.26 -0.04 0.95 0.82 1b66A1 TYR 132 H 0.33 0.85 0.35 -0.55 8.29 9.26 1b66A1 TYR 132 HA -0.01 0.16 0.98 -0.75 4.56 4.93 1b66A1 TYR 132 HB2 -0.03 -0.09 0.25 -0.04 3.06 3.15 1b66A1 TYR 132 HB3 -0.04 0.16 -0.00 -0.04 2.98 3.06 1b66A1 TYR 132 HD2 0.01 0.15 -0.06 -0.04 7.15 7.21 1b66A1 TYR 132 HE2 0.02 0.01 -0.10 -0.04 6.85 6.73 1b66A1 GLU 133 H -0.04 0.58 0.32 -0.55 8.60 8.91 1b66A1 GLU 133 HA -0.53 0.06 0.59 -0.75 4.29 3.66 1b66A1 GLU 133 HB2 -0.11 -0.06 0.08 -0.04 2.09 1.96 1b66A1 GLU 133 HB3 -0.21 -0.04 0.11 -0.04 1.99 1.81 1b66A1 GLU 133 HG2 -1.30 0.02 -0.12 -0.04 2.34 0.90 1b66A1 GLU 133 HG3 -0.69 0.03 -0.00 -0.04 2.34 1.64 1b66A1 THR 134 H -0.08 0.27 0.23 -0.55 8.28 8.16 1b66A1 THR 134 HA -0.07 0.24 0.54 -0.75 4.39 4.35 1b66A1 THR 134 HB -0.00 -0.00 0.20 -0.04 4.32 4.47 1b66A1 THR 134 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 1b66A1 ASP 135 H 0.00 0.20 0.15 -0.55 8.40 8.20 1b66A1 ASP 135 HA 0.08 0.13 0.42 -0.75 4.63 4.51 1b66A1 ASP 135 HB2 0.01 -0.03 0.09 -0.04 2.71 2.75 1b66A1 ASP 135 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 1b66A1 ASN 136 H 0.02 -0.04 -0.28 -0.55 8.53 7.68 1b66A1 ASN 136 HA 0.04 0.26 0.77 -0.75 4.76 5.07 1b66A1 ASN 136 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 1b66A1 ASN 136 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1b66A1 ASN 136 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1b66A1 ASN 136 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1b66A1 ASN 137 H 0.01 0.12 -0.18 -0.55 8.53 7.93 1b66A1 ASN 137 HA -0.01 0.21 0.91 -0.75 4.76 5.11 1b66A1 ASN 137 HB2 -0.06 -0.14 0.15 -0.04 2.88 2.79 1b66A1 ASN 137 HB3 -0.02 0.03 0.00 -0.04 2.79 2.76 1b66A1 ASN 137 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 1b66A1 ASN 137 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.60 1b66A1 ILE 138 H -0.05 0.27 0.14 -0.55 8.25 8.07 1b66A1 ILE 138 HA -0.16 0.35 1.15 -0.75 4.18 4.77 1b66A1 ILE 138 HB -0.16 -0.01 -0.02 -0.04 1.89 1.65 1b66A1 ILE 138 HG12 -0.28 0.08 -0.28 -0.04 1.49 0.97 1b66A1 ILE 138 HG13 -0.06 -0.22 -0.55 -0.04 1.21 0.33 1b66A1 ILE 138 HG23 -0.58 0.00 -0.22 -0.04 0.93 0.10 1b66A1 ILE 138 HD13 -0.04 0.05 -0.09 -0.04 0.88 0.75 1b66A1 VAL 139 H -0.09 0.62 0.34 -0.55 8.24 8.57 1b66A1 VAL 139 HA -0.03 0.20 0.98 -0.75 4.13 4.54 1b66A1 VAL 139 HB 0.03 0.03 -0.01 -0.04 2.12 2.12 1b66A1 VAL 139 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1b66A1 VAL 139 HG23 0.01 -0.04 -0.20 -0.04 0.95 0.69 1b66A1 VAL 140 H -0.01 0.23 0.15 -0.55 8.24 8.06 1b66A1 VAL 140 HA 0.02 0.28 1.11 -0.75 4.13 4.79 1b66A1 VAL 140 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 1b66A1 VAL 140 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.67 1b66A1 VAL 140 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1b66A1 TYR 141 H 0.10 0.78 0.32 -0.55 8.29 8.94 1b66A1 TYR 141 HA -0.18 0.12 0.91 -0.75 4.56 4.65 1b66A1 TYR 141 HB2 -0.06 -0.01 -0.10 -0.04 3.06 2.86 1b66A1 TYR 141 HB3 -0.02 0.07 0.06 -0.04 2.98 3.05 1b66A1 TYR 141 HD2 -0.14 0.08 -0.00 -0.04 7.15 7.04 1b66A1 TYR 141 HE2 -0.47 0.13 -0.03 -0.04 6.85 6.45 1b66A1 LYS 142 H -0.84 0.09 0.09 -0.55 8.42 7.21 1b66A1 LYS 142 HA -0.70 0.29 0.95 -0.75 4.32 4.10 1b66A1 LYS 142 HB2 -0.44 -0.09 0.06 -0.04 1.87 1.36 1b66A1 LYS 142 HB3 -0.47 0.15 0.23 -0.04 1.79 1.66 1b66A1 LYS 142 HG2 -0.43 0.16 0.03 -0.04 1.46 1.18 1b66A1 LYS 142 HG3 -0.28 -0.16 -0.39 -0.04 1.46 0.59 1b66A1 LYS 142 HD2 -0.19 -0.03 -0.08 -0.04 1.69 1.34 1b66A1 LYS 142 HD3 -0.21 -0.04 -0.05 -0.04 1.68 1.33 1b66A1 LYS 142 HE2 -0.36 0.03 0.02 -0.04 2.99 2.64 1b66A1 LYS 142 HE3 -0.74 0.05 -0.03 -0.04 2.99 2.23 1b66A1 GLY 143 H -2.96 0.03 -0.09 -0.55 8.43 4.87 1b66A1 GLY 143 HA2 -1.72 0.02 0.23 -0.51 4.01 2.03 1b66A1 GLY 143 HA3 -1.14 0.18 0.43 -0.51 4.01 2.97 1b66A1 GLU 144 H -0.77 -0.13 -0.25 -0.55 8.60 6.90 1b66A1 GLU 144 HA -0.17 0.26 0.45 -0.75 4.29 4.07 1b66A1 GLU 144 HB2 -0.18 -0.05 0.03 -0.04 2.09 1.84 1b66A1 GLU 144 HB3 -0.11 0.04 0.02 -0.04 1.99 1.90 1b66A1 GLU 144 HG2 -0.16 0.06 -0.09 -0.04 2.34 2.11 1b66A1 GLU 144 HG3 -0.34 0.06 -0.31 -0.04 2.34 1.70