============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 4 1.000 25.340 83.917 40.525 -99.200 -91.000 PHE 9 1.000 32.735 77.835 47.921 -99.200 -91.000 TYR 19 0.840 34.732 94.331 29.641 -99.200 -91.000 PHE 28 1.000 30.909 87.064 39.498 -99.200 -91.000 TYR 32 0.840 33.610 80.970 45.415 -99.200 -91.000 TYR 39 0.840 33.873 73.799 45.111 -99.200 -91.000 HIS 44 0.900 26.955 80.864 38.727 -99.200 -91.000 PHE 47 1.000 18.881 83.678 30.377 -99.200 -91.000 PHE 51 1.000 27.811 89.489 27.466 -99.200 -91.000 PHE 60 1.000 43.861 81.806 49.337 -99.200 -91.000 TYR 64 0.840 43.472 91.133 52.311 -99.200 -91.000 TYR 71 0.840 29.468 104.074 37.825 -99.200 -91.000 TYR 78 0.840 15.051 93.267 30.607 -99.200 -91.000 PHE 86 1.000 35.507 92.170 41.366 -99.200 -91.000 TYR 93 0.840 43.363 92.672 40.006 -99.200 -91.000 TYR 96 0.840 37.991 94.243 34.747 -99.200 -91.000 PHE 104 1.000 27.871 98.211 43.043 -99.200 -91.000 PHE 116 1.000 31.790 87.417 44.577 -99.200 -91.000 TYR 122 0.840 18.190 89.277 26.864 -99.200 -91.000 TRP 123 1.040 23.498 92.525 29.245 -99.200 -91.000 TRP6 123 1.020 21.426 93.331 28.425 -99.200 -91.000 TYR 126 0.840 19.283 89.404 42.034 -99.200 -91.000 PHE 127 1.000 27.672 92.362 42.994 -99.200 -91.000 TYR 130 0.840 26.889 83.586 50.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugwE1 GLY 1 HA2 -0.12 -0.05 0.11 -0.51 4.01 3.44 1ugwE1 GLY 1 HA3 -0.20 -0.14 -0.25 -0.51 4.01 2.91 1ugwE1 LYS 2 H -0.09 0.70 0.18 -0.55 8.42 8.65 1ugwE1 LYS 2 HA 0.10 0.08 0.77 -0.75 4.32 4.52 1ugwE1 LYS 2 HB2 0.28 -0.03 0.14 -0.04 1.87 2.22 1ugwE1 LYS 2 HB3 0.13 0.05 0.24 -0.04 1.79 2.17 1ugwE1 LYS 2 HG2 0.14 0.15 -0.16 -0.04 1.46 1.55 1ugwE1 LYS 2 HG3 0.12 -0.04 0.08 -0.04 1.46 1.58 1ugwE1 LYS 2 HD2 0.16 -0.02 0.04 -0.04 1.69 1.82 1ugwE1 LYS 2 HD3 0.16 -0.01 0.02 -0.04 1.68 1.82 1ugwE1 LYS 2 HE2 0.13 0.03 0.01 -0.04 2.99 3.12 1ugwE1 LYS 2 HE3 0.09 -0.02 0.03 -0.04 2.99 3.05 1ugwE1 ALA 3 H 0.05 0.13 0.23 -0.55 8.40 8.27 1ugwE1 ALA 3 HA -0.07 0.13 0.77 -0.75 4.34 4.42 1ugwE1 ALA 3 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1ugwE1 PHE 4 H -0.33 0.73 0.42 -0.55 8.34 8.60 1ugwE1 PHE 4 HA 0.01 0.16 0.69 -0.75 4.62 4.72 1ugwE1 PHE 4 HB2 -0.32 -0.04 0.03 -0.04 3.15 2.79 1ugwE1 PHE 4 HB3 -0.20 0.12 -0.18 -0.04 3.06 2.77 1ugwE1 PHE 4 HD2 -0.22 0.04 -0.26 -0.04 7.28 6.80 1ugwE1 PHE 4 HE2 0.01 0.01 -0.31 -0.04 7.38 7.05 1ugwE1 PHE 4 HZ -0.14 0.04 -0.24 -0.04 7.32 6.94 1ugwE1 ASP 5 H 0.25 0.27 0.03 -0.55 8.40 8.39 1ugwE1 ASP 5 HA 0.10 0.05 0.86 -0.75 4.63 4.88 1ugwE1 ASP 5 HB2 0.05 0.07 -0.15 -0.04 2.71 2.64 1ugwE1 ASP 5 HB3 0.11 0.03 0.12 -0.04 2.70 2.91 1ugwE1 ASP 6 H 0.43 0.46 0.30 -0.55 8.40 9.04 1ugwE1 ASP 6 HA 0.34 0.04 0.55 -0.75 4.63 4.81 1ugwE1 ASP 6 HB2 0.48 0.04 0.28 -0.04 2.71 3.47 1ugwE1 ASP 6 HB3 0.32 0.01 0.08 -0.04 2.70 3.06 1ugwE1 GLY 7 H 0.05 0.05 -0.06 -0.55 8.43 7.93 1ugwE1 GLY 7 HA2 -0.41 -0.02 0.23 -0.51 4.01 3.31 1ugwE1 GLY 7 HA3 -0.30 0.22 0.70 -0.51 4.01 4.12 1ugwE1 ALA 8 H -0.59 0.15 0.16 -0.55 8.40 7.57 1ugwE1 ALA 8 HA -0.44 0.21 0.86 -0.75 4.34 4.22 1ugwE1 ALA 8 HB3 -0.27 0.00 -0.00 -0.04 1.41 1.10 1ugwE1 PHE 9 H -0.02 0.57 0.29 -0.55 8.34 8.63 1ugwE1 PHE 9 HA -0.20 0.15 0.87 -0.75 4.62 4.69 1ugwE1 PHE 9 HB2 -0.16 0.07 0.20 -0.04 3.15 3.22 1ugwE1 PHE 9 HB3 -0.11 0.06 0.35 -0.04 3.06 3.32 1ugwE1 PHE 9 HD2 -0.62 0.04 -0.13 -0.04 7.28 6.53 1ugwE1 PHE 9 HE2 -1.03 0.01 -0.21 -0.04 7.38 6.10 1ugwE1 PHE 9 HZ -0.39 0.02 -0.02 -0.04 7.32 6.89 1ugwE1 THR 10 H 0.17 0.50 0.38 -0.55 8.28 8.78 1ugwE1 THR 10 HA 0.06 0.27 0.98 -0.75 4.39 4.95 1ugwE1 THR 10 HB 0.10 0.04 0.14 -0.04 4.32 4.56 1ugwE1 THR 10 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1ugwE1 GLY 11 H 0.15 0.24 0.20 -0.55 8.43 8.48 1ugwE1 GLY 11 HA2 0.16 0.17 0.37 -0.51 4.01 4.19 1ugwE1 GLY 11 HA3 0.15 0.08 0.44 -0.51 4.01 4.17 1ugwE1 ILE 12 H 0.10 0.28 0.19 -0.55 8.25 8.27 1ugwE1 ILE 12 HA -0.09 0.13 1.07 -0.75 4.18 4.53 1ugwE1 ILE 12 HB 0.08 -0.02 0.09 -0.04 1.89 2.01 1ugwE1 ILE 12 HG12 0.16 0.03 -0.20 -0.04 1.49 1.44 1ugwE1 ILE 12 HG13 0.17 0.03 -0.36 -0.04 1.21 1.01 1ugwE1 ILE 12 HG23 -0.11 0.00 -0.22 -0.04 0.93 0.56 1ugwE1 ILE 12 HD13 0.26 -0.03 -0.16 -0.04 0.88 0.90 1ugwE1 ARG 13 H -0.24 0.56 0.34 -0.55 8.46 8.56 1ugwE1 ARG 13 HA -0.11 0.17 0.96 -0.75 4.34 4.59 1ugwE1 ARG 13 HB2 -0.21 0.11 -0.03 -0.04 1.90 1.73 1ugwE1 ARG 13 HB3 -0.13 0.00 -0.02 -0.04 1.80 1.62 1ugwE1 ARG 13 HG2 -0.32 0.03 -0.10 -0.04 1.67 1.23 1ugwE1 ARG 13 HG3 -0.68 -0.12 -0.40 -0.04 1.67 0.43 1ugwE1 ARG 13 HD2 -0.19 0.12 -0.29 -0.04 3.22 2.82 1ugwE1 ARG 13 HD3 -0.11 0.01 -0.12 -0.04 3.22 2.96 1ugwE1 GLU 14 H -0.25 0.42 0.36 -0.55 8.60 8.59 1ugwE1 GLU 14 HA -0.21 0.28 0.91 -0.75 4.29 4.51 1ugwE1 GLU 14 HB2 -0.14 0.08 -0.19 -0.04 2.09 1.80 1ugwE1 GLU 14 HB3 -0.19 -0.09 0.02 -0.04 1.99 1.69 1ugwE1 GLU 14 HG2 -0.22 -0.03 -0.34 -0.04 2.34 1.72 1ugwE1 GLU 14 HG3 -0.17 0.06 -0.22 -0.04 2.34 1.97 1ugwE1 ILE 15 H -0.31 0.62 0.32 -0.55 8.25 8.33 1ugwE1 ILE 15 HA -0.49 0.21 1.14 -0.75 4.18 4.29 1ugwE1 ILE 15 HB -0.52 -0.03 0.12 -0.04 1.89 1.43 1ugwE1 ILE 15 HG12 -0.46 0.03 -0.10 -0.04 1.49 0.92 1ugwE1 ILE 15 HG13 -0.38 -0.09 -0.34 -0.04 1.21 0.37 1ugwE1 ILE 15 HG23 -0.67 0.00 -0.19 -0.04 0.93 0.04 1ugwE1 ILE 15 HD13 -0.70 0.00 -0.11 -0.04 0.88 0.03 1ugwE1 ASN 16 H -0.48 0.89 0.35 -0.55 8.53 8.75 1ugwE1 ASN 16 HA -0.24 0.31 1.15 -0.75 4.76 5.22 1ugwE1 ASN 16 HB2 -0.27 -0.02 0.13 -0.04 2.88 2.67 1ugwE1 ASN 16 HB3 -0.19 0.01 -0.01 -0.04 2.79 2.56 1ugwE1 ASN 16 HD21 -0.18 -0.01 -0.19 -0.04 7.03 6.61 1ugwE1 ASN 16 HD22 -0.23 0.01 -0.20 -0.04 7.74 7.28 1ugwE1 LEU 17 H -0.19 0.51 0.30 -0.55 8.37 8.45 1ugwE1 LEU 17 HA -0.10 0.26 0.78 -0.75 4.35 4.54 1ugwE1 LEU 17 HB2 0.10 0.11 0.14 -0.04 1.64 1.95 1ugwE1 LEU 17 HB3 -0.01 -0.06 -0.11 -0.04 1.64 1.42 1ugwE1 LEU 17 HG -0.16 -0.02 -0.08 -0.04 1.64 1.34 1ugwE1 LEU 17 HD13 -0.04 0.00 -0.40 -0.04 0.93 0.45 1ugwE1 LEU 17 HD23 0.25 -0.01 -0.14 -0.04 0.89 0.96 1ugwE1 SER 18 H -0.02 0.50 0.28 -0.55 8.46 8.67 1ugwE1 SER 18 HA 0.07 0.42 0.89 -0.75 4.49 5.11 1ugwE1 SER 18 HB2 0.08 0.00 -0.29 -0.04 3.95 3.71 1ugwE1 SER 18 HB3 -0.02 0.02 -0.22 -0.04 3.93 3.67 1ugwE1 TYR 19 H -0.03 0.52 0.32 -0.55 8.29 8.54 1ugwE1 TYR 19 HA 0.21 0.22 0.89 -0.75 4.56 5.13 1ugwE1 TYR 19 HB2 0.15 0.03 -0.08 -0.04 3.06 3.11 1ugwE1 TYR 19 HB3 0.12 0.05 -0.31 -0.04 2.98 2.79 1ugwE1 TYR 19 HD2 0.08 -0.01 -0.25 -0.04 7.15 6.93 1ugwE1 TYR 19 HE2 0.08 0.05 -0.07 -0.04 6.85 6.87 1ugwE1 ASN 20 H 0.39 0.47 0.16 -0.55 8.53 9.01 1ugwE1 ASN 20 HA -0.02 0.15 0.86 -0.75 4.76 5.00 1ugwE1 ASN 20 HB2 0.06 0.11 -0.10 -0.04 2.88 2.90 1ugwE1 ASN 20 HB3 0.20 -0.11 0.18 -0.04 2.79 3.02 1ugwE1 ASN 20 HD21 -0.10 0.00 0.04 -0.04 7.03 6.93 1ugwE1 ASN 20 HD22 -0.26 0.17 -0.02 -0.04 7.74 7.58 1ugwE1 LYS 21 H 0.07 0.22 0.10 -0.55 8.42 8.26 1ugwE1 LYS 21 HA 0.18 0.08 0.21 -0.75 4.32 4.03 1ugwE1 LYS 21 HB2 0.06 -0.00 0.05 -0.04 1.87 1.94 1ugwE1 LYS 21 HB3 0.07 0.06 0.08 -0.04 1.79 1.97 1ugwE1 LYS 21 HG2 0.27 0.05 0.02 -0.04 1.46 1.76 1ugwE1 LYS 21 HG3 0.21 -0.06 0.06 -0.04 1.46 1.63 1ugwE1 LYS 21 HD2 0.08 0.03 0.02 -0.04 1.69 1.78 1ugwE1 LYS 21 HD3 0.15 0.02 0.02 -0.04 1.68 1.83 1ugwE1 LYS 21 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1ugwE1 LYS 21 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1ugwE1 GLU 22 H 0.04 -0.10 -0.67 -0.55 8.60 7.32 1ugwE1 GLU 22 HA -0.01 0.27 0.98 -0.75 4.29 4.78 1ugwE1 GLU 22 HB2 -0.00 -0.03 -0.03 -0.04 2.09 1.99 1ugwE1 GLU 22 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1ugwE1 GLU 22 HG2 0.00 0.09 -0.30 -0.04 2.34 2.10 1ugwE1 GLU 22 HG3 0.00 -0.06 -0.12 -0.04 2.34 2.12 1ugwE1 THR 23 H 0.01 0.14 -0.08 -0.55 8.28 7.81 1ugwE1 THR 23 HA -0.27 0.24 1.04 -0.75 4.39 4.65 1ugwE1 THR 23 HB -0.98 0.03 0.03 -0.04 4.32 3.36 1ugwE1 THR 23 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.05 1ugwE1 ALA 24 H -0.04 0.14 0.19 -0.55 8.40 8.14 1ugwE1 ALA 24 HA 0.01 0.23 0.74 -0.75 4.34 4.57 1ugwE1 ALA 24 HB3 -0.19 0.10 -0.05 -0.04 1.41 1.22 1ugwE1 ILE 25 H 0.12 0.52 0.32 -0.55 8.25 8.65 1ugwE1 ILE 25 HA 0.17 0.03 0.66 -0.75 4.18 4.30 1ugwE1 ILE 25 HB 0.06 0.01 0.15 -0.04 1.89 2.07 1ugwE1 ILE 25 HG12 0.09 0.06 -0.26 -0.04 1.49 1.34 1ugwE1 ILE 25 HG13 0.04 -0.03 -0.19 -0.04 1.21 0.99 1ugwE1 ILE 25 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 1ugwE1 ILE 25 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 1ugwE1 GLY 26 H -0.16 0.78 0.34 -0.55 8.43 8.84 1ugwE1 GLY 26 HA2 -0.39 0.18 0.91 -0.51 4.01 4.20 1ugwE1 GLY 26 HA3 -1.50 -0.09 0.35 -0.51 4.01 2.25 1ugwE1 ASP 27 H -0.39 0.01 0.17 -0.55 8.40 7.64 1ugwE1 ASP 27 HA -0.11 0.28 0.62 -0.75 4.63 4.67 1ugwE1 ASP 27 HB2 -0.11 -0.08 -0.01 -0.04 2.71 2.48 1ugwE1 ASP 27 HB3 -0.10 0.09 0.01 -0.04 2.70 2.66 1ugwE1 PHE 28 H -0.02 0.72 0.31 -0.55 8.34 8.79 1ugwE1 PHE 28 HA -0.16 0.15 0.87 -0.75 4.62 4.73 1ugwE1 PHE 28 HB2 -0.13 0.07 -0.26 -0.04 3.15 2.78 1ugwE1 PHE 28 HB3 -0.21 -0.03 0.05 -0.04 3.06 2.83 1ugwE1 PHE 28 HD2 -0.13 0.01 -0.12 -0.04 7.28 6.99 1ugwE1 PHE 28 HE2 -0.28 -0.04 -0.14 -0.04 7.38 6.88 1ugwE1 PHE 28 HZ -1.33 -0.02 -0.12 -0.04 7.32 5.80 1ugwE1 GLN 29 H -0.65 0.65 0.33 -0.55 8.47 8.26 1ugwE1 GLN 29 HA -0.31 0.19 0.79 -0.75 4.36 4.28 1ugwE1 GLN 29 HB2 -0.25 -0.07 -0.16 -0.04 2.15 1.62 1ugwE1 GLN 29 HB3 -0.28 -0.04 0.03 -0.04 2.02 1.69 1ugwE1 GLN 29 HG2 -0.26 0.19 -0.22 -0.04 2.40 2.06 1ugwE1 GLN 29 HG3 -0.22 -0.07 -0.16 -0.04 2.39 1.90 1ugwE1 GLN 29 HE21 -0.19 -0.14 -0.22 -0.04 6.97 6.37 1ugwE1 GLN 29 HE22 -0.18 0.48 -0.11 -0.04 7.69 7.84 1ugwE1 VAL 30 H -0.28 0.26 0.16 -0.55 8.24 7.83 1ugwE1 VAL 30 HA -0.51 0.26 1.26 -0.75 4.13 4.38 1ugwE1 VAL 30 HB -0.67 -0.03 0.06 -0.04 2.12 1.44 1ugwE1 VAL 30 HG13 -0.83 0.01 -0.19 -0.04 0.97 -0.08 1ugwE1 VAL 30 HG23 -0.53 -0.01 -0.20 -0.04 0.95 0.16 1ugwE1 VAL 31 H -0.39 0.80 0.37 -0.55 8.24 8.47 1ugwE1 VAL 31 HA -0.22 0.14 1.01 -0.75 4.13 4.30 1ugwE1 VAL 31 HB -0.22 -0.12 0.24 -0.04 2.12 1.98 1ugwE1 VAL 31 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.64 1ugwE1 VAL 31 HG23 -0.19 0.01 -0.09 -0.04 0.95 0.64 1ugwE1 TYR 32 H -0.09 0.67 0.33 -0.55 8.29 8.65 1ugwE1 TYR 32 HA -0.21 0.04 0.91 -0.75 4.56 4.55 1ugwE1 TYR 32 HB2 -0.75 0.03 0.05 -0.04 3.06 2.34 1ugwE1 TYR 32 HB3 -0.36 0.07 0.20 -0.04 2.98 2.84 1ugwE1 TYR 32 HD2 -0.32 0.11 0.00 -0.04 7.15 6.90 1ugwE1 TYR 32 HE2 0.09 -0.06 -0.08 -0.04 6.85 6.76 1ugwE1 ASP 33 H -0.03 0.55 0.14 -0.55 8.40 8.51 1ugwE1 ASP 33 HA -0.13 0.23 0.64 -0.75 4.63 4.62 1ugwE1 ASP 33 HB2 -0.95 0.04 -0.24 -0.04 2.71 1.52 1ugwE1 ASP 33 HB3 -0.23 -0.07 -0.14 -0.04 2.70 2.22 1ugwE1 LEU 34 H 0.07 0.98 0.06 -0.55 8.37 8.94 1ugwE1 LEU 34 HA 0.13 0.05 0.93 -0.75 4.35 4.71 1ugwE1 LEU 34 HB2 0.23 -0.01 -0.12 -0.04 1.64 1.70 1ugwE1 LEU 34 HB3 0.17 0.11 0.07 -0.04 1.64 1.95 1ugwE1 LEU 34 HG 0.06 0.01 -0.11 -0.04 1.64 1.56 1ugwE1 LEU 34 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1ugwE1 LEU 34 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 1ugwE1 ASN 35 H 0.08 0.14 -0.04 -0.55 8.53 8.16 1ugwE1 ASN 35 HA 0.07 0.05 0.30 -0.75 4.76 4.43 1ugwE1 ASN 35 HB2 0.05 0.21 -0.04 -0.04 2.88 3.05 1ugwE1 ASN 35 HB3 0.04 0.02 0.18 -0.04 2.79 2.99 1ugwE1 ASN 35 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.94 1ugwE1 ASN 35 HD22 0.01 0.06 -0.14 -0.04 7.74 7.62 1ugwE1 GLY 36 H 0.13 0.01 -0.23 -0.55 8.43 7.80 1ugwE1 GLY 36 HA2 0.18 -0.01 0.24 -0.51 4.01 3.92 1ugwE1 GLY 36 HA3 0.10 0.19 0.58 -0.51 4.01 4.37 1ugwE1 SER 37 H 0.08 0.32 -0.56 -0.55 8.46 7.74 1ugwE1 SER 37 HA 0.05 0.24 0.94 -0.75 4.49 4.97 1ugwE1 SER 37 HB2 0.07 0.08 0.02 -0.04 3.95 4.08 1ugwE1 SER 37 HB3 0.05 0.08 0.01 -0.04 3.93 4.03 1ugwE1 PRO 38 HA -0.04 0.17 0.52 -0.51 4.44 4.59 1ugwE1 PRO 38 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 1ugwE1 PRO 38 HB3 -0.06 0.01 0.01 -0.04 2.02 1.94 1ugwE1 PRO 38 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1ugwE1 PRO 38 HG3 -0.02 0.04 0.00 -0.04 2.03 2.02 1ugwE1 PRO 38 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 1ugwE1 PRO 38 HD3 0.03 0.21 0.23 -0.04 3.65 4.07 1ugwE1 TYR 39 H 0.04 0.75 0.24 -0.55 8.29 8.77 1ugwE1 TYR 39 HA -0.01 0.15 0.79 -0.75 4.56 4.74 1ugwE1 TYR 39 HB2 0.07 0.06 -0.17 -0.04 3.06 2.98 1ugwE1 TYR 39 HB3 -0.06 -0.10 -0.03 -0.04 2.98 2.75 1ugwE1 TYR 39 HD2 -0.02 -0.05 -0.21 -0.04 7.15 6.83 1ugwE1 TYR 39 HE2 0.12 -0.03 -0.07 -0.04 6.85 6.82 1ugwE1 VAL 40 H -0.35 0.19 0.06 -0.55 8.24 7.58 1ugwE1 VAL 40 HA -0.14 0.01 0.75 -0.75 4.13 3.99 1ugwE1 VAL 40 HB -0.22 -0.01 0.15 -0.04 2.12 2.00 1ugwE1 VAL 40 HG13 -0.15 0.05 -0.13 -0.04 0.97 0.70 1ugwE1 VAL 40 HG23 -0.14 -0.01 -0.03 -0.04 0.95 0.73 1ugwE1 GLY 41 H -0.06 0.52 0.49 -0.55 8.43 8.83 1ugwE1 GLY 41 HA2 0.22 0.04 0.52 -0.51 4.01 4.28 1ugwE1 GLY 41 HA3 0.16 0.01 0.46 -0.51 4.01 4.13 1ugwE1 GLN 42 H 0.07 0.07 0.18 -0.55 8.47 8.25 1ugwE1 GLN 42 HA -0.12 0.06 0.42 -0.75 4.36 3.96 1ugwE1 GLN 42 HB2 -0.12 -0.04 0.04 -0.04 2.15 1.98 1ugwE1 GLN 42 HB3 -0.14 0.07 0.00 -0.04 2.02 1.91 1ugwE1 GLN 42 HG2 0.01 0.03 0.07 -0.04 2.40 2.46 1ugwE1 GLN 42 HG3 0.10 -0.02 0.12 -0.04 2.39 2.55 1ugwE1 GLN 42 HE21 0.10 0.01 0.02 -0.04 6.97 7.06 1ugwE1 GLN 42 HE22 0.10 0.01 0.03 -0.04 7.69 7.78 1ugwE1 ASN 43 H -0.20 0.12 0.15 -0.55 8.53 8.05 1ugwE1 ASN 43 HA -0.34 0.11 0.67 -0.75 4.76 4.45 1ugwE1 ASN 43 HB2 -0.17 0.02 0.04 -0.04 2.88 2.74 1ugwE1 ASN 43 HB3 -0.14 -0.02 0.12 -0.04 2.79 2.71 1ugwE1 ASN 43 HD21 -0.08 -0.03 -0.15 -0.04 7.03 6.73 1ugwE1 ASN 43 HD22 -0.08 -0.00 -0.08 -0.04 7.74 7.53 1ugwE1 HIS 44 H -0.35 0.59 0.27 -0.55 8.41 8.37 1ugwE1 HIS 44 HA -0.13 0.09 0.71 -0.75 4.63 4.55 1ugwE1 HIS 44 HB2 -0.42 0.04 0.26 -0.04 3.26 3.10 1ugwE1 HIS 44 HB3 -0.42 0.02 -0.00 -0.04 3.20 2.76 1ugwE1 HIS 44 HD2 -0.44 0.01 -0.00 -0.04 6.97 6.48 1ugwE1 HIS 44 HE1 0.11 -0.05 -0.08 -0.04 7.75 7.69 1ugwE1 LYS 45 H -0.00 0.23 0.10 -0.55 8.42 8.19 1ugwE1 LYS 45 HA -0.07 0.04 0.93 -0.75 4.32 4.47 1ugwE1 LYS 45 HB2 0.02 0.07 -0.02 -0.04 1.87 1.89 1ugwE1 LYS 45 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 1ugwE1 LYS 45 HG2 -0.06 -0.06 -0.29 -0.04 1.46 1.00 1ugwE1 LYS 45 HG3 -0.05 0.11 -0.24 -0.04 1.46 1.23 1ugwE1 LYS 45 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.53 1ugwE1 LYS 45 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.63 1ugwE1 LYS 45 HE2 -0.04 -0.05 -0.08 -0.04 2.99 2.78 1ugwE1 LYS 45 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ugwE1 SER 46 H -0.08 -0.03 0.03 -0.55 8.46 7.84 1ugwE1 SER 46 HA -0.21 0.23 0.33 -0.75 4.49 4.08 1ugwE1 SER 46 HB2 -0.28 -0.02 -0.02 -0.04 3.95 3.59 1ugwE1 SER 46 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.93 1ugwE1 PHE 47 H -0.15 0.51 0.20 -0.55 8.34 8.35 1ugwE1 PHE 47 HA 0.01 0.10 0.45 -0.75 4.62 4.43 1ugwE1 PHE 47 HB2 0.13 -0.09 -0.07 -0.04 3.15 3.08 1ugwE1 PHE 47 HB3 0.05 -0.03 0.05 -0.04 3.06 3.09 1ugwE1 PHE 47 HD2 -0.14 0.01 -0.09 -0.04 7.28 7.02 1ugwE1 PHE 47 HE2 -0.10 0.02 0.05 -0.04 7.38 7.30 1ugwE1 PHE 47 HZ -0.06 -0.02 0.04 -0.04 7.32 7.24 1ugwE1 ILE 48 H 0.14 0.06 -0.21 -0.55 8.25 7.70 1ugwE1 ILE 48 HA 0.06 0.22 0.90 -0.75 4.18 4.61 1ugwE1 ILE 48 HB -0.09 -0.03 0.14 -0.04 1.89 1.87 1ugwE1 ILE 48 HG12 -0.07 -0.07 0.07 -0.04 1.49 1.38 1ugwE1 ILE 48 HG13 0.08 0.04 -0.24 -0.04 1.21 1.05 1ugwE1 ILE 48 HG23 -0.12 -0.01 -0.13 -0.04 0.93 0.63 1ugwE1 ILE 48 HD13 -0.37 0.00 -0.04 -0.04 0.88 0.43 1ugwE1 THR 49 H -0.03 0.14 0.13 -0.55 8.28 7.96 1ugwE1 THR 49 HA 0.15 0.20 0.91 -0.75 4.39 4.90 1ugwE1 THR 49 HB 0.01 -0.13 0.17 -0.04 4.32 4.33 1ugwE1 THR 49 HG23 0.04 0.02 -0.15 -0.04 1.22 1.10 1ugwE1 GLY 50 H -0.03 0.14 0.18 -0.55 8.43 8.16 1ugwE1 GLY 50 HA2 -0.11 0.04 0.31 -0.51 4.01 3.74 1ugwE1 GLY 50 HA3 -0.23 0.18 0.80 -0.51 4.01 4.25 1ugwE1 PHE 51 H 0.07 -0.02 0.05 -0.55 8.34 7.89 1ugwE1 PHE 51 HA -0.05 0.23 0.73 -0.75 4.62 4.78 1ugwE1 PHE 51 HB2 -0.01 -0.04 -0.02 -0.04 3.15 3.04 1ugwE1 PHE 51 HB3 -0.01 -0.05 -0.12 -0.04 3.06 2.83 1ugwE1 PHE 51 HD2 0.06 -0.05 -0.27 -0.04 7.28 6.97 1ugwE1 PHE 51 HE2 0.23 0.08 -0.19 -0.04 7.38 7.45 1ugwE1 PHE 51 HZ 0.02 0.16 -0.08 -0.04 7.32 7.38 1ugwE1 THR 52 H -0.12 0.82 0.42 -0.55 8.28 8.84 1ugwE1 THR 52 HA -0.07 0.18 0.81 -0.75 4.39 4.55 1ugwE1 THR 52 HB -0.82 -0.07 0.23 -0.04 4.32 3.62 1ugwE1 THR 52 HG23 -0.08 0.03 -0.06 -0.04 1.22 1.07 1ugwE1 PRO 53 HA -0.02 0.11 0.58 -0.51 4.44 4.60 1ugwE1 PRO 53 HB2 -0.02 0.00 0.02 -0.04 2.28 2.24 1ugwE1 PRO 53 HB3 -0.04 0.02 0.02 -0.04 2.02 1.98 1ugwE1 PRO 53 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1ugwE1 PRO 53 HG3 -0.00 0.01 -0.00 -0.04 2.03 2.00 1ugwE1 PRO 53 HD2 -0.02 0.08 0.25 -0.04 3.68 3.95 1ugwE1 PRO 53 HD3 -0.01 0.38 0.40 -0.04 3.65 4.38 1ugwE1 VAL 54 H -0.06 0.57 0.37 -0.55 8.24 8.56 1ugwE1 VAL 54 HA -0.04 0.12 0.82 -0.75 4.13 4.28 1ugwE1 VAL 54 HB -0.26 -0.01 0.06 -0.04 2.12 1.87 1ugwE1 VAL 54 HG13 -0.57 -0.01 -0.17 -0.04 0.97 0.18 1ugwE1 VAL 54 HG23 0.07 0.02 -0.23 -0.04 0.95 0.77 1ugwE1 LYS 55 H -0.06 0.23 0.14 -0.55 8.42 8.18 1ugwE1 LYS 55 HA -0.15 0.23 1.07 -0.75 4.32 4.72 1ugwE1 LYS 55 HB2 -0.08 0.00 -0.05 -0.04 1.87 1.71 1ugwE1 LYS 55 HB3 -0.05 -0.00 0.12 -0.04 1.79 1.82 1ugwE1 LYS 55 HG2 -0.08 -0.05 -0.37 -0.04 1.46 0.92 1ugwE1 LYS 55 HG3 -0.12 0.01 -0.11 -0.04 1.46 1.20 1ugwE1 LYS 55 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.55 1ugwE1 LYS 55 HD3 -0.06 0.00 -0.09 -0.04 1.68 1.48 1ugwE1 LYS 55 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.82 1ugwE1 LYS 55 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 1ugwE1 ILE 56 H -0.21 0.73 0.25 -0.55 8.25 8.46 1ugwE1 ILE 56 HA -0.12 0.18 0.92 -0.75 4.18 4.40 1ugwE1 ILE 56 HB -0.37 -0.06 0.25 -0.04 1.89 1.67 1ugwE1 ILE 56 HG12 0.01 0.04 -0.14 -0.04 1.49 1.36 1ugwE1 ILE 56 HG13 -0.20 -0.00 -0.28 -0.04 1.21 0.69 1ugwE1 ILE 56 HG23 -0.84 -0.00 -0.16 -0.04 0.93 -0.11 1ugwE1 ILE 56 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 1ugwE1 SER 57 H -0.06 0.24 0.03 -0.55 8.46 8.12 1ugwE1 SER 57 HA -0.12 0.14 0.93 -0.75 4.49 4.69 1ugwE1 SER 57 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.01 1ugwE1 SER 57 HB3 -0.03 0.09 -0.01 -0.04 3.93 3.94 1ugwE1 LEU 58 H -0.09 0.57 0.31 -0.55 8.37 8.62 1ugwE1 LEU 58 HA 0.01 0.05 0.62 -0.75 4.35 4.28 1ugwE1 LEU 58 HB2 0.02 0.13 0.05 -0.04 1.64 1.81 1ugwE1 LEU 58 HB3 0.06 0.01 -0.10 -0.04 1.64 1.56 1ugwE1 LEU 58 HG -0.19 0.03 -0.21 -0.04 1.64 1.23 1ugwE1 LEU 58 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.67 1ugwE1 LEU 58 HD23 -0.22 -0.01 -0.25 -0.04 0.89 0.37 1ugwE1 ASP 59 H 0.08 0.10 0.07 -0.55 8.40 8.09 1ugwE1 ASP 59 HA 0.07 0.18 0.62 -0.75 4.63 4.75 1ugwE1 ASP 59 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 1ugwE1 ASP 59 HB3 0.05 -0.07 0.18 -0.04 2.70 2.82 1ugwE1 PHE 60 H 0.21 0.49 -0.06 -0.55 8.34 8.43 1ugwE1 PHE 60 HA 0.06 0.07 0.44 -0.75 4.62 4.44 1ugwE1 PHE 60 HB2 0.02 0.11 0.12 -0.04 3.15 3.37 1ugwE1 PHE 60 HB3 0.02 -0.00 0.08 -0.04 3.06 3.12 1ugwE1 PHE 60 HD2 0.05 0.08 -0.09 -0.04 7.28 7.28 1ugwE1 PHE 60 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 1ugwE1 PHE 60 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 1ugwE1 PRO 61 HA -0.70 0.08 0.36 -0.51 4.44 3.67 1ugwE1 PRO 61 HB2 -0.53 0.05 0.08 -0.04 2.28 1.84 1ugwE1 PRO 61 HB3 -1.94 -0.01 0.05 -0.04 2.02 0.08 1ugwE1 PRO 61 HG2 -0.24 0.05 -0.05 -0.04 2.03 1.75 1ugwE1 PRO 61 HG3 -0.34 0.02 0.03 -0.04 2.03 1.70 1ugwE1 PRO 61 HD2 -0.17 0.09 0.40 -0.04 3.68 3.96 1ugwE1 PRO 61 HD3 -0.33 0.10 -0.05 -0.04 3.65 3.33 1ugwE1 SER 62 H -0.07 0.25 -0.02 -0.55 8.46 8.08 1ugwE1 SER 62 HA 0.04 0.07 0.48 -0.75 4.49 4.32 1ugwE1 SER 62 HB2 0.02 -0.03 0.08 -0.04 3.95 3.97 1ugwE1 SER 62 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.94 1ugwE1 GLU 63 H 0.07 0.44 -0.18 -0.55 8.60 8.39 1ugwE1 GLU 63 HA -0.07 0.14 0.92 -0.75 4.29 4.53 1ugwE1 GLU 63 HB2 0.04 0.06 -0.01 -0.04 2.09 2.14 1ugwE1 GLU 63 HB3 0.08 -0.12 -0.02 -0.04 1.99 1.88 1ugwE1 GLU 63 HG2 0.07 0.03 -0.34 -0.04 2.34 2.05 1ugwE1 GLU 63 HG3 0.02 -0.11 0.02 -0.04 2.34 2.23 1ugwE1 TYR 64 H -0.40 0.16 0.21 -0.55 8.29 7.71 1ugwE1 TYR 64 HA 0.12 0.12 0.70 -0.75 4.56 4.74 1ugwE1 TYR 64 HB2 0.11 0.01 0.08 -0.04 3.06 3.23 1ugwE1 TYR 64 HB3 0.11 0.12 -0.17 -0.04 2.98 3.00 1ugwE1 TYR 64 HD2 0.06 0.17 -0.34 -0.04 7.15 7.00 1ugwE1 TYR 64 HE2 0.04 0.06 -0.02 -0.04 6.85 6.89 1ugwE1 ILE 65 H 0.25 0.13 0.14 -0.55 8.25 8.22 1ugwE1 ILE 65 HA 0.17 0.06 0.52 -0.75 4.18 4.17 1ugwE1 ILE 65 HB 0.25 -0.03 0.12 -0.04 1.89 2.19 1ugwE1 ILE 65 HG12 0.20 0.01 -0.12 -0.04 1.49 1.55 1ugwE1 ILE 65 HG13 0.14 -0.06 -0.00 -0.04 1.21 1.24 1ugwE1 ILE 65 HG23 0.33 0.02 -0.17 -0.04 0.93 1.06 1ugwE1 ILE 65 HD13 0.21 0.01 -0.07 -0.04 0.88 0.99 1ugwE1 MET 66 H 0.14 0.70 0.57 -0.55 8.47 9.34 1ugwE1 MET 66 HA 0.20 0.21 0.93 -0.75 4.52 5.10 1ugwE1 MET 66 HB2 0.07 0.04 -0.04 -0.04 2.15 2.18 1ugwE1 MET 66 HB3 0.10 0.01 0.08 -0.04 2.03 2.18 1ugwE1 MET 66 HG2 0.24 0.07 -0.03 -0.04 2.63 2.87 1ugwE1 MET 66 HG3 -0.06 -0.02 -0.11 -0.04 2.56 2.33 1ugwE1 MET 66 HE3 0.09 0.02 0.02 -0.04 2.10 2.19 1ugwE1 GLU 67 H 0.16 0.32 0.30 -0.55 8.60 8.83 1ugwE1 GLU 67 HA 0.11 0.34 0.67 -0.75 4.29 4.66 1ugwE1 GLU 67 HB2 0.06 0.08 -0.04 -0.04 2.09 2.16 1ugwE1 GLU 67 HB3 0.06 -0.07 -0.03 -0.04 1.99 1.91 1ugwE1 GLU 67 HG2 0.02 -0.06 -0.47 -0.04 2.34 1.78 1ugwE1 GLU 67 HG3 0.04 0.03 -0.33 -0.04 2.34 2.04 1ugwE1 VAL 68 H 0.12 0.53 0.24 -0.55 8.24 8.57 1ugwE1 VAL 68 HA -0.00 0.29 1.11 -0.75 4.13 4.77 1ugwE1 VAL 68 HB 0.26 -0.02 0.12 -0.04 2.12 2.44 1ugwE1 VAL 68 HG13 0.19 0.01 -0.10 -0.04 0.97 1.02 1ugwE1 VAL 68 HG23 0.42 -0.01 -0.11 -0.04 0.95 1.20 1ugwE1 SER 69 H -0.19 0.59 0.38 -0.55 8.46 8.69 1ugwE1 SER 69 HA -0.41 0.20 0.91 -0.75 4.49 4.43 1ugwE1 SER 69 HB2 -0.31 0.09 0.18 -0.04 3.95 3.87 1ugwE1 SER 69 HB3 -0.15 -0.05 -0.09 -0.04 3.93 3.60 1ugwE1 GLY 70 H -1.01 0.59 0.36 -0.55 8.43 7.82 1ugwE1 GLY 70 HA2 -0.24 -0.05 0.16 -0.51 4.01 3.37 1ugwE1 GLY 70 HA3 -0.44 0.22 0.51 -0.51 4.01 3.79 1ugwE1 TYR 71 H 0.17 0.39 0.28 -0.55 8.29 8.58 1ugwE1 TYR 71 HA 0.08 0.29 0.82 -0.75 4.56 5.00 1ugwE1 TYR 71 HB2 0.00 -0.03 -0.01 -0.04 3.06 2.98 1ugwE1 TYR 71 HB3 0.03 0.22 -0.25 -0.04 2.98 2.94 1ugwE1 TYR 71 HD2 -0.04 -0.06 -0.64 -0.04 7.15 6.36 1ugwE1 TYR 71 HE2 -0.05 0.02 -0.20 -0.04 6.85 6.58 1ugwE1 THR 72 H 0.25 0.64 0.37 -0.55 8.28 8.99 1ugwE1 THR 72 HA 0.19 0.20 1.21 -0.75 4.39 5.24 1ugwE1 THR 72 HB 0.11 0.03 0.10 -0.04 4.32 4.52 1ugwE1 THR 72 HG23 0.16 -0.02 -0.13 -0.04 1.22 1.19 1ugwE1 GLY 73 H 0.10 0.62 0.46 -0.55 8.43 9.07 1ugwE1 GLY 73 HA2 0.07 -0.00 0.51 -0.51 4.01 4.08 1ugwE1 GLY 73 HA3 0.06 0.13 0.48 -0.51 4.01 4.17 1ugwE1 ASN 74 H 0.03 0.10 0.18 -0.55 8.53 8.30 1ugwE1 ASN 74 HA 0.07 0.44 0.81 -0.75 4.76 5.32 1ugwE1 ASN 74 HB2 0.02 -0.02 0.14 -0.04 2.88 2.98 1ugwE1 ASN 74 HB3 0.02 -0.10 -0.09 -0.04 2.79 2.59 1ugwE1 ASN 74 HD21 0.03 0.06 -0.21 -0.04 7.03 6.87 1ugwE1 ASN 74 HD22 0.02 -0.12 -0.18 -0.04 7.74 7.42 1ugwE1 VAL 75 H 0.09 0.71 0.31 -0.55 8.24 8.80 1ugwE1 VAL 75 HA -0.09 0.14 0.78 -0.75 4.13 4.21 1ugwE1 VAL 75 HB -0.34 -0.01 0.02 -0.04 2.12 1.74 1ugwE1 VAL 75 HG13 -0.87 -0.01 -0.10 -0.04 0.97 -0.06 1ugwE1 VAL 75 HG23 -0.28 0.04 -0.29 -0.04 0.95 0.38 1ugwE1 SER 76 H 0.04 0.20 0.10 -0.55 8.46 8.25 1ugwE1 SER 76 HA 0.11 0.04 0.33 -0.75 4.49 4.21 1ugwE1 SER 76 HB2 0.42 -0.01 -0.07 -0.04 3.95 4.24 1ugwE1 SER 76 HB3 0.76 0.15 -0.09 -0.04 3.93 4.71 1ugwE1 GLY 77 H 0.02 0.02 -0.36 -0.55 8.43 7.56 1ugwE1 GLY 77 HA2 -0.05 -0.02 0.24 -0.51 4.01 3.66 1ugwE1 GLY 77 HA3 -0.19 0.14 0.52 -0.51 4.01 3.96 1ugwE1 TYR 78 H 0.18 0.40 -0.25 -0.55 8.29 8.07 1ugwE1 TYR 78 HA 0.10 0.19 0.91 -0.75 4.56 5.01 1ugwE1 TYR 78 HB2 0.27 0.02 -0.04 -0.04 3.06 3.27 1ugwE1 TYR 78 HB3 0.17 0.05 0.01 -0.04 2.98 3.17 1ugwE1 TYR 78 HD2 0.30 0.07 -0.01 -0.04 7.15 7.47 1ugwE1 TYR 78 HE2 0.21 -0.03 0.01 -0.04 6.85 7.00 1ugwE1 VAL 79 H 0.21 0.18 0.15 -0.55 8.24 8.24 1ugwE1 VAL 79 HA 0.12 0.15 0.68 -0.75 4.13 4.32 1ugwE1 VAL 79 HB 0.11 0.00 0.16 -0.04 2.12 2.35 1ugwE1 VAL 79 HG13 0.08 0.00 -0.09 -0.04 0.97 0.93 1ugwE1 VAL 79 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.89 1ugwE1 VAL 80 H 0.11 0.59 0.39 -0.55 8.24 8.78 1ugwE1 VAL 80 HA 0.15 0.33 0.90 -0.75 4.13 4.76 1ugwE1 VAL 80 HB 0.21 0.11 -0.03 -0.04 2.12 2.37 1ugwE1 VAL 80 HG13 0.35 -0.05 -0.41 -0.04 0.97 0.82 1ugwE1 VAL 80 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.66 1ugwE1 VAL 81 H 0.14 0.77 0.26 -0.55 8.24 8.86 1ugwE1 VAL 81 HA 0.19 0.13 0.87 -0.75 4.13 4.57 1ugwE1 VAL 81 HB 0.09 -0.03 0.18 -0.04 2.12 2.32 1ugwE1 VAL 81 HG13 0.18 -0.02 -0.09 -0.04 0.97 0.99 1ugwE1 VAL 81 HG23 0.23 0.02 -0.16 -0.04 0.95 1.00 1ugwE1 ARG 82 H 0.15 0.52 0.40 -0.55 8.46 8.98 1ugwE1 ARG 82 HA 0.03 -0.05 0.86 -0.75 4.34 4.42 1ugwE1 ARG 82 HB2 0.07 0.11 0.07 -0.04 1.90 2.11 1ugwE1 ARG 82 HB3 -0.01 -0.00 0.19 -0.04 1.80 1.94 1ugwE1 ARG 82 HG2 -0.04 -0.06 -0.18 -0.04 1.67 1.35 1ugwE1 ARG 82 HG3 0.06 -0.04 -0.08 -0.04 1.67 1.58 1ugwE1 ARG 82 HD2 -0.02 -0.11 -0.25 -0.04 3.22 2.79 1ugwE1 ARG 82 HD3 -0.01 0.18 -0.08 -0.04 3.22 3.27 1ugwE1 SER 83 H 0.16 0.32 0.23 -0.55 8.46 8.62 1ugwE1 SER 83 HA 0.06 0.34 0.81 -0.75 4.49 4.94 1ugwE1 SER 83 HB2 0.03 0.16 -0.75 -0.04 3.95 3.34 1ugwE1 SER 83 HB3 0.18 -0.12 -0.19 -0.04 3.93 3.77 1ugwE1 LEU 84 H 0.02 0.45 0.28 -0.55 8.37 8.58 1ugwE1 LEU 84 HA -0.12 0.31 0.96 -0.75 4.35 4.75 1ugwE1 LEU 84 HB2 0.06 -0.04 0.01 -0.04 1.64 1.62 1ugwE1 LEU 84 HB3 -0.34 0.00 -0.04 -0.04 1.64 1.22 1ugwE1 LEU 84 HG -0.02 -0.01 -0.37 -0.04 1.64 1.20 1ugwE1 LEU 84 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.62 1ugwE1 LEU 84 HD23 -0.08 0.02 -0.00 -0.04 0.89 0.79 1ugwE1 THR 85 H -0.32 0.67 0.36 -0.55 8.28 8.45 1ugwE1 THR 85 HA -0.11 0.24 0.93 -0.75 4.39 4.70 1ugwE1 THR 85 HB -0.15 -0.07 -0.04 -0.04 4.32 4.03 1ugwE1 THR 85 HG23 -0.06 0.01 -0.37 -0.04 1.22 0.76 1ugwE1 PHE 86 H 0.25 0.75 0.29 -0.55 8.34 9.08 1ugwE1 PHE 86 HA 0.14 0.24 1.11 -0.75 4.62 5.36 1ugwE1 PHE 86 HB2 0.19 -0.02 0.17 -0.04 3.15 3.46 1ugwE1 PHE 86 HB3 0.14 -0.02 -0.02 -0.04 3.06 3.12 1ugwE1 PHE 86 HD2 0.22 0.03 -0.07 -0.04 7.28 7.42 1ugwE1 PHE 86 HE2 0.24 0.01 -0.13 -0.04 7.38 7.46 1ugwE1 PHE 86 HZ 0.12 0.01 -0.12 -0.04 7.32 7.28 1ugwE1 LYS 87 H 0.19 0.79 0.35 -0.55 8.42 9.19 1ugwE1 LYS 87 HA 0.16 0.17 1.13 -0.75 4.32 5.02 1ugwE1 LYS 87 HB2 0.05 -0.02 -0.04 -0.04 1.87 1.81 1ugwE1 LYS 87 HB3 0.08 -0.03 0.17 -0.04 1.79 1.97 1ugwE1 LYS 87 HG2 0.05 0.07 -0.24 -0.04 1.46 1.30 1ugwE1 LYS 87 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 1ugwE1 LYS 87 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 1ugwE1 LYS 87 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.52 1ugwE1 LYS 87 HE2 0.02 0.03 -0.12 -0.04 2.99 2.88 1ugwE1 LYS 87 HE3 0.00 0.01 -0.11 -0.04 2.99 2.86 1ugwE1 THR 88 H 0.16 0.78 0.38 -0.55 8.28 9.05 1ugwE1 THR 88 HA 0.06 0.15 1.05 -0.75 4.39 4.90 1ugwE1 THR 88 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 1ugwE1 THR 88 HG23 0.21 0.01 -0.27 -0.04 1.22 1.14 1ugwE1 ASN 89 H -0.26 0.26 0.28 -0.55 8.53 8.27 1ugwE1 ASN 89 HA -0.09 0.14 0.50 -0.75 4.76 4.56 1ugwE1 ASN 89 HB2 -0.15 0.03 0.20 -0.04 2.88 2.91 1ugwE1 ASN 89 HB3 -0.45 0.05 0.17 -0.04 2.79 2.51 1ugwE1 ASN 89 HD21 -0.11 0.40 0.19 -0.04 7.03 7.47 1ugwE1 ASN 89 HD22 -0.11 -0.04 0.07 -0.04 7.74 7.63 1ugwE1 LYS 90 H -0.02 -0.18 -0.43 -0.55 8.42 7.24 1ugwE1 LYS 90 HA -0.02 0.29 1.01 -0.75 4.32 4.84 1ugwE1 LYS 90 HB2 0.03 -0.09 0.02 -0.04 1.87 1.79 1ugwE1 LYS 90 HB3 0.00 0.03 0.00 -0.04 1.79 1.78 1ugwE1 LYS 90 HG2 -0.02 0.11 -0.09 -0.04 1.46 1.42 1ugwE1 LYS 90 HG3 -0.04 -0.09 -0.22 -0.04 1.46 1.07 1ugwE1 LYS 90 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.54 1ugwE1 LYS 90 HD3 0.01 0.01 -0.03 -0.04 1.68 1.64 1ugwE1 LYS 90 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.92 1ugwE1 LYS 90 HE3 -0.00 0.11 -0.26 -0.04 2.99 2.80 1ugwE1 LYS 91 H 0.03 -0.01 0.07 -0.55 8.42 7.95 1ugwE1 LYS 91 HA -0.09 0.19 0.63 -0.75 4.32 4.29 1ugwE1 LYS 91 HB2 -0.12 0.12 -0.27 -0.04 1.87 1.56 1ugwE1 LYS 91 HB3 -0.26 -0.08 -0.12 -0.04 1.79 1.29 1ugwE1 LYS 91 HG2 -0.56 0.12 -0.08 -0.04 1.46 0.90 1ugwE1 LYS 91 HG3 -0.22 0.02 0.12 -0.04 1.46 1.34 1ugwE1 LYS 91 HD2 -0.17 0.00 -0.03 -0.04 1.69 1.45 1ugwE1 LYS 91 HD3 -0.58 -0.05 -0.09 -0.04 1.68 0.91 1ugwE1 LYS 91 HE2 -0.39 0.10 0.01 -0.04 2.99 2.67 1ugwE1 LYS 91 HE3 -0.17 0.00 0.04 -0.04 2.99 2.82 1ugwE1 THR 92 H -0.19 0.24 0.16 -0.55 8.28 7.94 1ugwE1 THR 92 HA 0.03 0.16 1.07 -0.75 4.39 4.88 1ugwE1 THR 92 HB -0.09 0.01 0.11 -0.04 4.32 4.31 1ugwE1 THR 92 HG23 -0.04 0.01 -0.30 -0.04 1.22 0.85 1ugwE1 TYR 93 H 0.30 0.86 0.30 -0.55 8.29 9.20 1ugwE1 TYR 93 HA 0.05 0.16 0.95 -0.75 4.56 4.97 1ugwE1 TYR 93 HB2 0.32 -0.05 0.21 -0.04 3.06 3.50 1ugwE1 TYR 93 HB3 0.37 0.00 0.00 -0.04 2.98 3.32 1ugwE1 TYR 93 HD2 0.13 0.13 -0.03 -0.04 7.15 7.35 1ugwE1 TYR 93 HE2 0.04 -0.03 -0.10 -0.04 6.85 6.73 1ugwE1 GLY 94 H -0.26 0.23 0.11 -0.55 8.43 7.96 1ugwE1 GLY 94 HA2 -1.45 0.09 0.04 -0.51 4.01 2.19 1ugwE1 GLY 94 HA3 -0.62 0.16 0.92 -0.51 4.01 3.96 1ugwE1 PRO 95 HA -0.28 0.20 0.39 -0.51 4.44 4.24 1ugwE1 PRO 95 HB2 -0.10 0.04 -0.25 -0.04 2.28 1.93 1ugwE1 PRO 95 HB3 -0.09 0.01 -0.11 -0.04 2.02 1.79 1ugwE1 PRO 95 HG2 -0.12 0.02 0.01 -0.04 2.03 1.90 1ugwE1 PRO 95 HG3 -0.07 0.03 -0.02 -0.04 2.03 1.93 1ugwE1 PRO 95 HD2 -0.13 0.13 0.28 -0.04 3.68 3.91 1ugwE1 PRO 95 HD3 -0.11 0.06 0.12 -0.04 3.65 3.69 1ugwE1 TYR 96 H -0.14 0.60 0.26 -0.55 8.29 8.47 1ugwE1 TYR 96 HA -0.56 0.15 0.87 -0.75 4.56 4.27 1ugwE1 TYR 96 HB2 -0.13 -0.01 0.14 -0.04 3.06 3.02 1ugwE1 TYR 96 HB3 -0.56 -0.01 -0.05 -0.04 2.98 2.32 1ugwE1 TYR 96 HD2 -0.08 0.05 -0.07 -0.04 7.15 7.01 1ugwE1 TYR 96 HE2 0.17 0.02 -0.18 -0.04 6.85 6.81 1ugwE1 GLY 97 H -0.45 0.16 0.05 -0.55 8.43 7.65 1ugwE1 GLY 97 HA2 0.23 -0.07 0.12 -0.51 4.01 3.78 1ugwE1 GLY 97 HA3 0.05 0.37 0.94 -0.51 4.01 4.86 1ugwE1 VAL 98 H 0.03 0.49 0.08 -0.55 8.24 8.29 1ugwE1 VAL 98 HA -0.04 0.10 0.68 -0.75 4.13 4.11 1ugwE1 VAL 98 HB -0.05 0.06 0.07 -0.04 2.12 2.17 1ugwE1 VAL 98 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.63 1ugwE1 VAL 98 HG23 -0.00 0.07 -0.29 -0.04 0.95 0.68 1ugwE1 THR 99 H -0.15 0.20 -0.02 -0.55 8.28 7.76 1ugwE1 THR 99 HA -0.52 0.10 0.41 -0.75 4.39 3.63 1ugwE1 THR 99 HB -0.45 0.01 0.03 -0.04 4.32 3.87 1ugwE1 THR 99 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.95 1ugwE1 SER 100 H -0.32 0.54 -0.32 -0.55 8.46 7.81 1ugwE1 SER 100 HA -0.32 0.15 0.74 -0.75 4.49 4.30 1ugwE1 SER 100 HB2 -0.15 -0.01 -0.27 -0.04 3.95 3.49 1ugwE1 SER 100 HB3 -0.11 0.03 -0.11 -0.04 3.93 3.70 1ugwE1 GLY 101 H 0.01 0.19 0.14 -0.55 8.43 8.22 1ugwE1 GLY 101 HA2 0.07 -0.05 0.36 -0.51 4.01 3.88 1ugwE1 GLY 101 HA3 0.12 0.32 1.02 -0.51 4.01 4.96 1ugwE1 THR 102 H 0.16 0.72 0.40 -0.55 8.28 9.01 1ugwE1 THR 102 HA 0.11 0.18 0.91 -0.75 4.39 4.84 1ugwE1 THR 102 HB 0.10 -0.05 0.21 -0.04 4.32 4.54 1ugwE1 THR 102 HG23 0.05 0.05 -0.03 -0.04 1.22 1.25 1ugwE1 PRO 103 HA -0.60 0.30 0.80 -0.51 4.44 4.42 1ugwE1 PRO 103 HB2 -0.39 0.01 0.03 -0.04 2.28 1.89 1ugwE1 PRO 103 HB3 -0.84 0.01 0.05 -0.04 2.02 1.19 1ugwE1 PRO 103 HG2 -0.08 0.00 0.04 -0.04 2.03 1.95 1ugwE1 PRO 103 HG3 -0.07 0.02 0.06 -0.04 2.03 2.00 1ugwE1 PRO 103 HD2 0.02 0.04 0.28 -0.04 3.68 3.99 1ugwE1 PRO 103 HD3 0.10 0.22 0.20 -0.04 3.65 4.13 1ugwE1 PHE 104 H -0.54 0.54 0.36 -0.55 8.34 8.15 1ugwE1 PHE 104 HA -0.08 0.11 0.55 -0.75 4.62 4.46 1ugwE1 PHE 104 HB2 -0.04 -0.00 0.06 -0.04 3.15 3.12 1ugwE1 PHE 104 HB3 -0.05 0.09 -0.17 -0.04 3.06 2.89 1ugwE1 PHE 104 HD2 -0.00 0.05 -0.35 -0.04 7.28 6.93 1ugwE1 PHE 104 HE2 0.18 0.02 -0.28 -0.04 7.38 7.26 1ugwE1 PHE 104 HZ 0.32 0.03 -0.19 -0.04 7.32 7.44 1ugwE1 ASN 105 H 0.12 0.31 0.18 -0.55 8.53 8.59 1ugwE1 ASN 105 HA -0.07 0.19 0.75 -0.75 4.76 4.88 1ugwE1 ASN 105 HB2 -0.07 -0.00 0.04 -0.04 2.88 2.81 1ugwE1 ASN 105 HB3 -0.14 0.03 -0.18 -0.04 2.79 2.46 1ugwE1 ASN 105 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.90 1ugwE1 ASN 105 HD22 -0.02 -0.01 -0.14 -0.04 7.74 7.54 1ugwE1 LEU 106 H 0.08 0.79 0.27 -0.55 8.37 8.97 1ugwE1 LEU 106 HA 0.07 0.24 0.99 -0.75 4.35 4.89 1ugwE1 LEU 106 HB2 0.12 -0.01 -0.05 -0.04 1.64 1.66 1ugwE1 LEU 106 HB3 0.15 -0.08 0.19 -0.04 1.64 1.87 1ugwE1 LEU 106 HG 0.08 0.03 -0.30 -0.04 1.64 1.41 1ugwE1 LEU 106 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1ugwE1 LEU 106 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.82 1ugwE1 PRO 107 HA 0.06 0.15 0.75 -0.51 4.44 4.90 1ugwE1 PRO 107 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.23 1ugwE1 PRO 107 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 1ugwE1 PRO 107 HG2 0.02 0.04 -0.00 -0.04 2.03 2.04 1ugwE1 PRO 107 HG3 0.02 0.00 -0.09 -0.04 2.03 1.92 1ugwE1 PRO 107 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1ugwE1 PRO 107 HD3 0.03 0.23 -0.25 -0.04 3.65 3.62 1ugwE1 ILE 108 H 0.08 0.74 0.29 -0.55 8.25 8.81 1ugwE1 ILE 108 HA 0.06 0.10 0.91 -0.75 4.18 4.50 1ugwE1 ILE 108 HB 0.12 0.08 0.07 -0.04 1.89 2.12 1ugwE1 ILE 108 HG12 0.07 0.00 -0.29 -0.04 1.49 1.24 1ugwE1 ILE 108 HG13 0.10 0.03 -0.47 -0.04 1.21 0.83 1ugwE1 ILE 108 HG23 0.07 -0.02 -0.42 -0.04 0.93 0.51 1ugwE1 ILE 108 HD13 0.12 -0.01 -0.26 -0.04 0.88 0.69 1ugwE1 GLU 109 H 0.04 0.14 0.09 -0.55 8.60 8.32 1ugwE1 GLU 109 HA 0.05 0.14 0.62 -0.75 4.29 4.35 1ugwE1 GLU 109 HB2 0.03 0.00 0.06 -0.04 2.09 2.14 1ugwE1 GLU 109 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1ugwE1 GLU 109 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.30 1ugwE1 GLU 109 HG3 0.03 0.02 0.06 -0.04 2.34 2.40 1ugwE1 ASN 110 H 0.03 0.13 0.02 -0.55 8.53 8.17 1ugwE1 ASN 110 HA 0.02 0.16 0.68 -0.75 4.76 4.87 1ugwE1 ASN 110 HB2 0.02 0.04 -0.18 -0.04 2.88 2.72 1ugwE1 ASN 110 HB3 0.01 -0.04 0.05 -0.04 2.79 2.77 1ugwE1 ASN 110 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 1ugwE1 ASN 110 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.62 1ugwE1 GLY 111 H -0.01 0.20 0.12 -0.55 8.43 8.19 1ugwE1 GLY 111 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1ugwE1 GLY 111 HA3 0.02 0.18 0.88 -0.51 4.01 4.57 1ugwE1 LEU 112 H 0.02 0.62 0.39 -0.55 8.37 8.85 1ugwE1 LEU 112 HA 0.06 0.21 0.88 -0.75 4.35 4.74 1ugwE1 LEU 112 HB2 0.03 0.01 -0.06 -0.04 1.64 1.59 1ugwE1 LEU 112 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1ugwE1 LEU 112 HG -0.09 -0.12 -0.38 -0.04 1.64 1.01 1ugwE1 LEU 112 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1ugwE1 LEU 112 HD23 -0.23 0.03 0.02 -0.04 0.89 0.67 1ugwE1 ILE 113 H 0.12 0.17 0.16 -0.55 8.25 8.15 1ugwE1 ILE 113 HA 0.05 0.25 0.75 -0.75 4.18 4.48 1ugwE1 ILE 113 HB 0.14 -0.07 0.13 -0.04 1.89 2.05 1ugwE1 ILE 113 HG12 0.09 0.05 -0.08 -0.04 1.49 1.51 1ugwE1 ILE 113 HG13 0.14 0.02 -0.06 -0.04 1.21 1.27 1ugwE1 ILE 113 HG23 -0.15 -0.02 -0.06 -0.04 0.93 0.66 1ugwE1 ILE 113 HD13 0.27 -0.01 -0.10 -0.04 0.88 1.00 1ugwE1 VAL 114 H 0.07 0.62 0.24 -0.55 8.24 8.62 1ugwE1 VAL 114 HA 0.15 0.16 0.80 -0.75 4.13 4.48 1ugwE1 VAL 114 HB 0.07 0.07 0.01 -0.04 2.12 2.22 1ugwE1 VAL 114 HG13 0.07 0.02 -0.45 -0.04 0.97 0.57 1ugwE1 VAL 114 HG23 0.05 0.00 -0.27 -0.04 0.95 0.69 1ugwE1 GLY 115 H -0.01 0.24 0.18 -0.55 8.43 8.30 1ugwE1 GLY 115 HA2 0.31 0.07 0.48 -0.51 4.01 4.36 1ugwE1 GLY 115 HA3 -0.09 0.29 0.47 -0.51 4.01 4.17 1ugwE1 PHE 116 H 0.55 0.26 0.26 -0.55 8.34 8.85 1ugwE1 PHE 116 HA 0.42 0.32 1.06 -0.75 4.62 5.66 1ugwE1 PHE 116 HB2 0.66 -0.06 0.02 -0.04 3.15 3.73 1ugwE1 PHE 116 HB3 0.55 0.07 0.02 -0.04 3.06 3.66 1ugwE1 PHE 116 HD2 0.47 0.03 -0.09 -0.04 7.28 7.65 1ugwE1 PHE 116 HE2 0.35 -0.00 -0.13 -0.04 7.38 7.55 1ugwE1 PHE 116 HZ 0.37 -0.01 -0.11 -0.04 7.32 7.52 1ugwE1 LYS 117 H 0.34 0.60 0.40 -0.55 8.42 9.21 1ugwE1 LYS 117 HA -0.21 0.04 0.61 -0.75 4.32 4.00 1ugwE1 LYS 117 HB2 -0.07 0.18 0.29 -0.04 1.87 2.23 1ugwE1 LYS 117 HB3 0.24 -0.07 0.02 -0.04 1.79 1.94 1ugwE1 LYS 117 HG2 0.04 -0.04 -0.17 -0.04 1.46 1.24 1ugwE1 LYS 117 HG3 -0.03 -0.01 -0.16 -0.04 1.46 1.22 1ugwE1 LYS 117 HD2 -0.04 -0.02 -0.11 -0.04 1.69 1.47 1ugwE1 LYS 117 HD3 -0.18 -0.01 -0.13 -0.04 1.68 1.33 1ugwE1 LYS 117 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 1ugwE1 LYS 117 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99 1ugwE1 GLY 118 H -1.11 0.71 0.38 -0.55 8.43 7.86 1ugwE1 GLY 118 HA2 -0.24 -0.01 0.28 -0.51 4.01 3.53 1ugwE1 GLY 118 HA3 -0.47 0.17 0.72 -0.51 4.01 3.93 1ugwE1 SER 119 H -0.49 0.49 0.34 -0.55 8.46 8.25 1ugwE1 SER 119 HA -0.14 0.27 0.64 -0.75 4.49 4.51 1ugwE1 SER 119 HB2 -0.50 0.04 -0.22 -0.04 3.95 3.23 1ugwE1 SER 119 HB3 -1.08 -0.10 -0.05 -0.04 3.93 2.66 1ugwE1 ILE 120 H -0.06 0.62 0.12 -0.55 8.25 8.38 1ugwE1 ILE 120 HA -0.15 0.15 0.94 -0.75 4.18 4.37 1ugwE1 ILE 120 HB -0.09 0.03 -0.07 -0.04 1.89 1.72 1ugwE1 ILE 120 HG12 -0.02 -0.00 -0.15 -0.04 1.49 1.27 1ugwE1 ILE 120 HG13 0.15 -0.17 -0.60 -0.04 1.21 0.56 1ugwE1 ILE 120 HG23 -0.21 0.02 -0.53 -0.04 0.93 0.17 1ugwE1 ILE 120 HD13 -0.06 0.02 -0.18 -0.04 0.88 0.62 1ugwE1 GLY 121 H -0.33 0.51 0.09 -0.55 8.43 8.16 1ugwE1 GLY 121 HA2 -1.74 0.17 0.89 -0.51 4.01 2.82 1ugwE1 GLY 121 HA3 -0.65 0.04 0.45 -0.51 4.01 3.34 1ugwE1 TYR 122 H -0.63 0.19 0.19 -0.55 8.29 7.49 1ugwE1 TYR 122 HA -0.53 -0.04 0.55 -0.75 4.56 3.79 1ugwE1 TYR 122 HB2 -1.48 0.01 0.10 -0.04 3.06 1.65 1ugwE1 TYR 122 HB3 -2.19 0.02 -0.01 -0.04 2.98 0.75 1ugwE1 TYR 122 HD2 -0.29 -0.02 -0.02 -0.04 7.15 6.78 1ugwE1 TYR 122 HE2 0.09 0.04 -0.02 -0.04 6.85 6.91 1ugwE1 TRP 123 H -0.16 0.03 0.01 -0.55 7.97 7.30 1ugwE1 TRP 123 HA -0.05 0.29 0.83 -0.75 4.62 4.94 1ugwE1 TRP 123 HB2 0.06 -0.03 -0.13 -0.04 3.23 3.08 1ugwE1 TRP 123 HB3 0.06 0.16 0.09 -0.04 3.23 3.50 1ugwE1 TRP 123 HD1 0.36 0.11 -0.29 -0.04 7.22 7.36 1ugwE1 TRP 123 HE1 0.23 -0.02 -0.12 -0.04 10.20 10.25 1ugwE1 TRP 123 HE3 0.14 0.03 -0.12 -0.04 7.59 7.60 1ugwE1 TRP 123 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.35 1ugwE1 TRP 123 HZ3 0.43 0.12 -0.12 -0.04 7.13 7.52 1ugwE1 TRP 123 HH2 0.17 0.01 -0.11 -0.04 7.19 7.21 1ugwE1 LEU 124 H 0.18 0.56 0.21 -0.55 8.37 8.77 1ugwE1 LEU 124 HA -0.02 0.13 0.64 -0.75 4.35 4.35 1ugwE1 LEU 124 HB2 -0.02 0.10 0.02 -0.04 1.64 1.70 1ugwE1 LEU 124 HB3 0.04 -0.01 0.23 -0.04 1.64 1.86 1ugwE1 LEU 124 HG 0.01 -0.08 -0.24 -0.04 1.64 1.30 1ugwE1 LEU 124 HD13 -0.05 0.06 -0.03 -0.04 0.93 0.87 1ugwE1 LEU 124 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.42 1ugwE1 ASP 125 H -0.10 0.50 0.39 -0.55 8.40 8.65 1ugwE1 ASP 125 HA 0.10 0.07 0.55 -0.75 4.63 4.60 1ugwE1 ASP 125 HB2 -0.26 -0.05 0.06 -0.04 2.71 2.42 1ugwE1 ASP 125 HB3 0.11 0.02 0.03 -0.04 2.70 2.82 1ugwE1 TYR 126 H -0.26 0.31 0.21 -0.55 8.29 8.00 1ugwE1 TYR 126 HA 0.08 0.11 0.41 -0.75 4.56 4.40 1ugwE1 TYR 126 HB2 -0.07 -0.01 0.08 -0.04 3.06 3.02 1ugwE1 TYR 126 HB3 -0.01 0.19 -0.10 -0.04 2.98 3.02 1ugwE1 TYR 126 HD2 -0.05 0.05 -0.36 -0.04 7.15 6.75 1ugwE1 TYR 126 HE2 -0.08 0.03 -0.15 -0.04 6.85 6.61 1ugwE1 PHE 127 H 0.11 0.33 0.20 -0.55 8.34 8.42 1ugwE1 PHE 127 HA -0.02 0.17 0.84 -0.75 4.62 4.85 1ugwE1 PHE 127 HB2 0.02 0.09 0.20 -0.04 3.15 3.41 1ugwE1 PHE 127 HB3 -0.09 -0.00 -0.19 -0.04 3.06 2.74 1ugwE1 PHE 127 HD2 0.15 -0.01 -0.14 -0.04 7.28 7.24 1ugwE1 PHE 127 HE2 0.15 -0.00 -0.14 -0.04 7.38 7.35 1ugwE1 PHE 127 HZ 0.32 -0.00 -0.16 -0.04 7.32 7.43 1ugwE1 SER 128 H 0.11 0.62 0.38 -0.55 8.46 9.03 1ugwE1 SER 128 HA -0.30 0.17 0.81 -0.75 4.49 4.42 1ugwE1 SER 128 HB2 -0.08 -0.05 -0.05 -0.04 3.95 3.73 1ugwE1 SER 128 HB3 -0.16 0.02 0.02 -0.04 3.93 3.77 1ugwE1 MET 129 H -0.12 0.24 0.15 -0.55 8.47 8.19 1ugwE1 MET 129 HA 0.02 0.26 1.13 -0.75 4.52 5.18 1ugwE1 MET 129 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1ugwE1 MET 129 HB3 -0.06 0.06 -0.01 -0.04 2.03 1.98 1ugwE1 MET 129 HG2 0.02 0.06 -0.05 -0.04 2.63 2.62 1ugwE1 MET 129 HG3 0.26 -0.08 -0.42 -0.04 2.56 2.28 1ugwE1 MET 129 HE3 0.16 0.01 -0.09 -0.04 2.10 2.14 1ugwE1 TYR 130 H 0.22 0.50 0.16 -0.55 8.29 8.62 1ugwE1 TYR 130 HA -0.03 0.11 0.60 -0.75 4.56 4.48 1ugwE1 TYR 130 HB2 -0.02 -0.10 -0.03 -0.04 3.06 2.87 1ugwE1 TYR 130 HB3 -0.02 0.08 -0.12 -0.04 2.98 2.87 1ugwE1 TYR 130 HD2 -0.00 0.02 -0.31 -0.04 7.15 6.82 1ugwE1 TYR 130 HE2 0.01 0.01 -0.19 -0.04 6.85 6.63 1ugwE1 LEU 131 H 0.04 0.21 0.21 -0.55 8.37 8.28 1ugwE1 LEU 131 HA 0.05 0.33 1.09 -0.75 4.35 5.07 1ugwE1 LEU 131 HB2 0.01 -0.03 0.06 -0.04 1.64 1.63 1ugwE1 LEU 131 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 1ugwE1 LEU 131 HG -0.00 0.04 -0.22 -0.04 1.64 1.42 1ugwE1 LEU 131 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1ugwE1 LEU 131 HD23 0.04 0.02 -0.24 -0.04 0.89 0.68 1ugwE1 SER 132 H 0.04 0.58 0.37 -0.55 8.46 8.90 1ugwE1 SER 132 HA 0.02 0.09 0.61 -0.75 4.49 4.45 1ugwE1 SER 132 HB2 0.03 0.03 -0.21 -0.04 3.95 3.76 1ugwE1 SER 132 HB3 0.03 0.03 -0.11 -0.04 3.93 3.84 1ugwE1 LEU 133 H 0.01 0.13 0.06 -0.55 8.37 8.02 1ugwE1 LEU 133 HA -0.00 0.14 0.55 -0.75 4.35 4.28 1ugwE1 LEU 133 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 1ugwE1 LEU 133 HB3 -0.01 0.05 0.06 -0.04 1.64 1.70 1ugwE1 LEU 133 HG 0.00 -0.03 -0.06 -0.04 1.64 1.51 1ugwE1 LEU 133 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 1ugwE1 LEU 133 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78