============================================================================= 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 8 1.000 34.340 54.890 9.055 -99.200 -91.000 PHE 10 1.000 42.894 48.613 10.336 -99.200 -91.000 TRP 27 1.040 59.042 36.955 9.199 -99.200 -91.000 TRP6 27 1.020 60.087 36.770 11.316 -99.200 -91.000 PHE 30 1.000 56.502 45.555 0.038 -99.200 -91.000 PHE 43 1.000 40.424 38.865 0.991 -99.200 -91.000 HIS 44 0.900 40.458 30.970 1.499 -99.200 -91.000 PHE 71 1.000 44.380 57.416 4.875 -99.200 -91.000 TYR 86 0.840 25.306 57.532 10.940 -99.200 -91.000 PHE 91 1.000 31.685 44.648 8.132 -99.200 -91.000 PHE 95 1.000 46.211 39.750 8.906 -99.200 -91.000 HIS 101 0.900 46.324 50.144 19.396 -99.200 -91.000 TYR 102 0.840 45.041 51.428 14.584 -99.200 -91.000 HIS 107 0.900 37.003 55.887 22.600 -99.200 -91.000 PHE 112 1.000 31.901 41.761 13.719 -99.200 -91.000 HIS 130 0.900 33.938 37.196 12.732 -99.200 -91.000 PHE 131 1.000 35.598 31.882 2.047 -99.200 -91.000 HIS 133 0.900 31.579 38.504 -3.777 -99.200 -91.000 PHE 164 1.000 31.003 51.669 -2.365 -99.200 -91.000 HIS 166 0.900 24.095 43.648 0.532 -99.200 -91.000 HIS 168 0.900 20.164 56.233 0.615 -99.200 -91.000 PHE 173 1.000 39.838 58.505 2.967 -99.200 -91.000 HIS 182 0.900 29.995 49.621 -9.095 -99.200 -91.000 HIS 185 0.900 27.843 61.817 -1.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1yA1 SER 0 HA -0.02 -0.08 0.13 -0.75 4.49 3.77 3m1yA1 SER 0 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.88 3m1yA1 SER 0 HB3 -0.01 0.03 0.01 -0.04 3.93 3.91 3m1yA1 LEU 1 H -0.03 0.07 0.06 -0.55 8.37 7.93 3m1yA1 LEU 1 HA -0.04 -0.11 0.43 -0.75 4.35 3.87 3m1yA1 LEU 1 HB2 -0.04 -0.13 -0.17 -0.04 1.64 1.27 3m1yA1 LEU 1 HB3 -0.06 0.31 0.33 -0.04 1.64 2.18 3m1yA1 LEU 1 HG -0.09 0.09 -0.23 -0.04 1.64 1.37 3m1yA1 LEU 1 HD13 -0.05 -0.04 0.02 -0.04 0.93 0.82 3m1yA1 LEU 1 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 3m1yA1 GLN 2 H -0.05 0.02 0.17 -0.55 8.47 8.06 3m1yA1 GLN 2 HA -0.08 0.26 0.70 -0.75 4.36 4.49 3m1yA1 GLN 2 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.12 3m1yA1 GLN 2 HB3 -0.04 -0.02 0.20 -0.04 2.02 2.12 3m1yA1 GLN 2 HG2 -0.01 -0.00 -0.02 -0.04 2.40 2.33 3m1yA1 GLN 2 HG3 -0.03 0.01 -0.23 -0.04 2.39 2.11 3m1yA1 GLN 2 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 3m1yA1 GLN 2 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 3m1yA1 LYS 3 H -0.20 0.78 0.49 -0.55 8.42 8.94 3m1yA1 LYS 3 HA -0.16 0.19 1.12 -0.75 4.32 4.72 3m1yA1 LYS 3 HB2 -1.14 0.10 0.03 -0.04 1.87 0.82 3m1yA1 LYS 3 HB3 -0.78 -0.02 0.07 -0.04 1.79 1.02 3m1yA1 LYS 3 HG2 -0.23 -0.07 0.01 -0.04 1.46 1.13 3m1yA1 LYS 3 HG3 -0.27 -0.00 -0.42 -0.04 1.46 0.73 3m1yA1 LYS 3 HD2 -0.49 -0.06 -0.05 -0.04 1.69 1.05 3m1yA1 LYS 3 HD3 -0.18 -0.10 -0.04 -0.04 1.68 1.31 3m1yA1 LYS 3 HE2 -0.79 0.09 -0.04 -0.04 2.99 2.21 3m1yA1 LYS 3 HE3 -0.17 -0.12 0.02 -0.04 2.99 2.69 3m1yA1 LEU 4 H -0.02 0.74 0.43 -0.55 8.37 8.97 3m1yA1 LEU 4 HA 0.09 0.16 1.21 -0.75 4.35 5.06 3m1yA1 LEU 4 HB2 0.02 -0.00 -0.08 -0.04 1.64 1.54 3m1yA1 LEU 4 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 3m1yA1 LEU 4 HG -0.00 -0.02 -0.36 -0.04 1.64 1.22 3m1yA1 LEU 4 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 3m1yA1 LEU 4 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 3m1yA1 ALA 5 H 0.12 0.77 0.40 -0.55 8.40 9.13 3m1yA1 ALA 5 HA -0.07 0.31 1.07 -0.75 4.34 4.90 3m1yA1 ALA 5 HB3 -0.14 -0.01 -0.00 -0.04 1.41 1.22 3m1yA1 VAL 6 H -0.25 0.62 0.37 -0.55 8.24 8.43 3m1yA1 VAL 6 HA -0.15 0.30 1.13 -0.75 4.13 4.65 3m1yA1 VAL 6 HB -0.32 -0.02 0.08 -0.04 2.12 1.81 3m1yA1 VAL 6 HG13 -1.08 -0.02 -0.19 -0.04 0.97 -0.36 3m1yA1 VAL 6 HG23 -0.24 0.03 -0.23 -0.04 0.95 0.47 3m1yA1 PHE 7 H 0.11 0.64 0.47 -0.55 8.34 9.01 3m1yA1 PHE 7 HA -0.04 0.22 1.17 -0.75 4.62 5.22 3m1yA1 PHE 7 HB2 0.00 -0.03 0.14 -0.04 3.15 3.22 3m1yA1 PHE 7 HB3 -0.01 0.13 0.05 -0.04 3.06 3.19 3m1yA1 PHE 7 HD2 -0.08 0.04 -0.08 -0.04 7.28 7.12 3m1yA1 PHE 7 HE2 -0.13 0.01 -0.12 -0.04 7.38 7.09 3m1yA1 PHE 7 HZ -0.13 0.02 -0.17 -0.04 7.32 7.01 3m1yA1 ASP 8 H 0.15 0.56 0.41 -0.55 8.40 8.98 3m1yA1 ASP 8 HA 0.18 0.19 0.73 -0.75 4.63 4.98 3m1yA1 ASP 8 HB2 0.10 0.03 0.21 -0.04 2.71 3.01 3m1yA1 ASP 8 HB3 0.12 0.03 0.21 -0.04 2.70 3.02 3m1yA1 PHE 9 H 0.25 0.04 0.28 -0.55 8.34 8.36 3m1yA1 PHE 9 HA 0.02 0.25 0.97 -0.75 4.62 5.11 3m1yA1 PHE 9 HB2 0.05 0.15 -0.08 -0.04 3.15 3.22 3m1yA1 PHE 9 HB3 0.02 -0.22 0.23 -0.04 3.06 3.04 3m1yA1 PHE 9 HD2 -0.04 -0.02 -0.04 -0.04 7.28 7.14 3m1yA1 PHE 9 HE2 -0.16 0.02 -0.09 -0.04 7.38 7.11 3m1yA1 PHE 9 HZ -0.29 0.15 -0.13 -0.04 7.32 7.01 3m1yA1 ASP 10 H 0.23 -0.01 0.23 -0.55 8.40 8.30 3m1yA1 ASP 10 HA -0.18 0.17 0.67 -0.75 4.63 4.53 3m1yA1 ASP 10 HB2 0.10 -0.03 0.23 -0.04 2.71 2.97 3m1yA1 ASP 10 HB3 0.05 0.11 0.21 -0.04 2.70 3.04 3m1yA1 SER 11 H -0.04 0.44 0.44 -0.55 8.46 8.75 3m1yA1 SER 11 HA 0.29 0.08 0.41 -0.75 4.49 4.51 3m1yA1 SER 11 HB2 0.10 0.05 -0.19 -0.04 3.95 3.86 3m1yA1 SER 11 HB3 0.15 0.09 0.18 -0.04 3.93 4.31 3m1yA1 THR 12 H 0.06 0.18 -0.42 -0.55 8.28 7.56 3m1yA1 THR 12 HA 0.15 0.21 0.65 -0.75 4.39 4.64 3m1yA1 THR 12 HB 0.07 -0.01 -0.38 -0.04 4.32 3.96 3m1yA1 THR 12 HG23 0.07 -0.00 -0.16 -0.04 1.22 1.09 3m1yA1 LEU 13 H -0.12 0.35 0.20 -0.55 8.37 8.26 3m1yA1 LEU 13 HA -0.15 0.14 0.68 -0.75 4.35 4.27 3m1yA1 LEU 13 HB2 -0.31 -0.07 0.18 -0.04 1.64 1.40 3m1yA1 LEU 13 HB3 -0.21 -0.03 -0.01 -0.04 1.64 1.35 3m1yA1 LEU 13 HG -0.10 0.17 0.03 -0.04 1.64 1.69 3m1yA1 LEU 13 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.83 3m1yA1 LEU 13 HD23 -0.63 0.01 -0.05 -0.04 0.89 0.18 3m1yA1 VAL 14 H -0.47 0.26 0.18 -0.55 8.24 7.66 3m1yA1 VAL 14 HA -0.35 0.23 0.96 -0.75 4.13 4.22 3m1yA1 VAL 14 HB -0.41 0.09 -0.18 -0.04 2.12 1.58 3m1yA1 VAL 14 HG13 -0.84 0.01 -0.29 -0.04 0.97 -0.19 3m1yA1 VAL 14 HG23 -1.00 -0.03 -0.02 -0.04 0.95 -0.15 3m1yA1 ASN 15 H -0.57 0.72 0.07 -0.55 8.53 8.20 3m1yA1 ASN 15 HA -0.59 0.07 0.54 -0.75 4.76 4.02 3m1yA1 ASN 15 HB2 -2.01 -0.01 -0.07 -0.04 2.88 0.75 3m1yA1 ASN 15 HB3 -0.58 0.07 0.08 -0.04 2.79 2.33 3m1yA1 ASN 15 HD21 -0.09 -0.01 0.02 -0.04 7.03 6.90 3m1yA1 ASN 15 HD22 -0.22 0.02 0.04 -0.04 7.74 7.54 3m1yA1 ALA 16 H -0.16 0.45 -0.27 -0.55 8.40 7.88 3m1yA1 ALA 16 HA -0.06 0.12 0.36 -0.75 4.34 4.00 3m1yA1 ALA 16 HB3 -0.09 0.04 -0.10 -0.04 1.41 1.23 3m1yA1 GLU 17 H 0.01 0.28 0.09 -0.55 8.60 8.44 3m1yA1 GLU 17 HA 0.05 0.09 0.86 -0.75 4.29 4.54 3m1yA1 GLU 17 HB2 0.06 0.12 -0.00 -0.04 2.09 2.23 3m1yA1 GLU 17 HB3 0.09 -0.07 0.16 -0.04 1.99 2.13 3m1yA1 GLU 17 HG2 0.09 0.11 -0.01 -0.04 2.34 2.49 3m1yA1 GLU 17 HG3 0.09 -0.14 0.01 -0.04 2.34 2.25 3m1yA1 THR 18 H 0.12 0.17 0.08 -0.55 8.28 8.10 3m1yA1 THR 18 HA 0.14 0.15 0.27 -0.75 4.39 4.20 3m1yA1 THR 18 HB 0.10 -0.06 0.11 -0.04 4.32 4.42 3m1yA1 THR 18 HG23 0.28 0.02 -0.06 -0.04 1.22 1.43 3m1yA1 ILE 19 H 0.15 0.08 -0.13 -0.55 8.25 7.81 3m1yA1 ILE 19 HA 0.29 0.12 0.35 -0.75 4.18 4.18 3m1yA1 ILE 19 HB 0.25 -0.00 0.04 -0.04 1.89 2.14 3m1yA1 ILE 19 HG12 0.11 0.08 -0.06 -0.04 1.49 1.58 3m1yA1 ILE 19 HG13 0.12 0.01 -0.18 -0.04 1.21 1.12 3m1yA1 ILE 19 HG23 0.11 0.00 -0.10 -0.04 0.93 0.90 3m1yA1 ILE 19 HD13 0.15 0.02 -0.10 -0.04 0.88 0.91 3m1yA1 GLU 20 H 0.14 0.17 -0.34 -0.55 8.60 8.03 3m1yA1 GLU 20 HA 0.27 0.10 0.53 -0.75 4.29 4.45 3m1yA1 GLU 20 HB2 0.12 0.07 0.17 -0.04 2.09 2.41 3m1yA1 GLU 20 HB3 0.21 0.03 0.02 -0.04 1.99 2.20 3m1yA1 GLU 20 HG2 0.30 0.07 -0.05 -0.04 2.34 2.61 3m1yA1 GLU 20 HG3 0.16 -0.11 -0.03 -0.04 2.34 2.32 3m1yA1 SER 21 H 0.08 0.44 0.03 -0.55 8.46 8.46 3m1yA1 SER 21 HA -0.00 0.04 0.32 -0.75 4.49 4.09 3m1yA1 SER 21 HB2 0.07 0.05 -0.03 -0.04 3.95 4.00 3m1yA1 SER 21 HB3 0.03 0.08 -0.00 -0.04 3.93 3.99 3m1yA1 LEU 22 H 0.11 0.24 -0.69 -0.55 8.37 7.48 3m1yA1 LEU 22 HA 0.05 0.07 0.45 -0.75 4.35 4.17 3m1yA1 LEU 22 HB2 0.12 0.17 0.12 -0.04 1.64 2.00 3m1yA1 LEU 22 HB3 0.05 0.09 -0.04 -0.04 1.64 1.69 3m1yA1 LEU 22 HG -0.09 0.02 -0.03 -0.04 1.64 1.50 3m1yA1 LEU 22 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 3m1yA1 LEU 22 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.75 3m1yA1 ALA 23 H 0.15 0.38 -0.09 -0.55 8.40 8.30 3m1yA1 ALA 23 HA 0.19 0.10 0.32 -0.75 4.34 4.20 3m1yA1 ALA 23 HB3 0.24 0.02 0.04 -0.04 1.41 1.68 3m1yA1 ARG 24 H 0.15 0.60 -0.05 -0.55 8.46 8.61 3m1yA1 ARG 24 HA 0.16 -0.13 0.57 -0.75 4.34 4.19 3m1yA1 ARG 24 HB2 -0.02 0.05 0.10 -0.04 1.90 1.99 3m1yA1 ARG 24 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.72 3m1yA1 ARG 24 HG2 -0.01 0.11 0.03 -0.04 1.67 1.75 3m1yA1 ARG 24 HG3 -0.06 0.05 -0.08 -0.04 1.67 1.54 3m1yA1 ARG 24 HD2 -0.41 -0.01 -0.13 -0.04 3.22 2.63 3m1yA1 ARG 24 HD3 -0.23 -0.01 -0.09 -0.04 3.22 2.84 3m1yA1 ALA 25 H 0.12 0.29 -0.56 -0.55 8.40 7.71 3m1yA1 ALA 25 HA 0.09 0.08 0.56 -0.75 4.34 4.31 3m1yA1 ALA 25 HB3 0.09 0.05 0.11 -0.04 1.41 1.62 3m1yA1 TRP 26 H 0.29 0.23 -0.31 -0.55 7.97 7.64 3m1yA1 TRP 26 HA 0.01 0.15 0.72 -0.75 4.62 4.74 3m1yA1 TRP 26 HB2 0.01 -0.00 0.03 -0.04 3.23 3.23 3m1yA1 TRP 26 HB3 0.02 -0.01 0.05 -0.04 3.23 3.24 3m1yA1 TRP 26 HD1 -0.00 0.13 0.06 -0.04 7.22 7.37 3m1yA1 TRP 26 HE1 -0.01 0.15 -0.08 -0.04 10.20 10.22 3m1yA1 TRP 26 HE3 -0.00 0.05 0.04 -0.04 7.59 7.64 3m1yA1 TRP 26 HZ2 -0.01 0.07 0.03 -0.04 7.44 7.49 3m1yA1 TRP 26 HZ3 -0.01 -0.05 -0.04 -0.04 7.13 6.99 3m1yA1 TRP 26 HH2 -0.01 0.02 -0.10 -0.04 7.19 7.06 3m1yA1 GLY 27 H 0.15 0.03 -0.33 -0.55 8.43 7.73 3m1yA1 GLY 27 HA2 0.05 -0.02 0.33 -0.51 4.01 3.87 3m1yA1 GLY 27 HA3 -0.05 0.13 0.45 -0.51 4.01 4.03 3m1yA1 VAL 28 H 0.16 0.65 0.02 -0.55 8.24 8.52 3m1yA1 VAL 28 HA 0.04 0.23 0.96 -0.75 4.13 4.61 3m1yA1 VAL 28 HB 0.08 -0.14 0.20 -0.04 2.12 2.22 3m1yA1 VAL 28 HG13 0.02 0.07 -0.08 -0.04 0.97 0.94 3m1yA1 VAL 28 HG23 0.26 0.03 -0.08 -0.04 0.95 1.11 3m1yA1 PHE 29 H 0.23 0.19 -0.24 -0.55 8.34 7.97 3m1yA1 PHE 29 HA 0.05 0.05 0.33 -0.75 4.62 4.29 3m1yA1 PHE 29 HB2 0.04 -0.03 -0.02 -0.04 3.15 3.10 3m1yA1 PHE 29 HB3 0.03 0.05 0.04 -0.04 3.06 3.13 3m1yA1 PHE 29 HD2 0.03 -0.00 -0.04 -0.04 7.28 7.23 3m1yA1 PHE 29 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 3m1yA1 PHE 29 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 3m1yA1 ASP 30 H 0.06 0.17 -0.20 -0.55 8.40 7.88 3m1yA1 ASP 30 HA -0.34 0.07 0.32 -0.75 4.63 3.94 3m1yA1 ASP 30 HB2 -0.00 0.02 0.02 -0.04 2.71 2.71 3m1yA1 ASP 30 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.65 3m1yA1 GLU 31 H -0.07 0.20 -0.48 -0.55 8.60 7.71 3m1yA1 GLU 31 HA -0.07 0.12 0.63 -0.75 4.29 4.22 3m1yA1 GLU 31 HB2 -0.02 0.11 0.15 -0.04 2.09 2.30 3m1yA1 GLU 31 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.93 3m1yA1 GLU 31 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.27 3m1yA1 GLU 31 HG3 -0.02 -0.07 -0.05 -0.04 2.34 2.16 3m1yA1 VAL 32 H -0.07 0.50 0.11 -0.55 8.24 8.23 3m1yA1 VAL 32 HA -0.04 0.04 0.39 -0.75 4.13 3.77 3m1yA1 VAL 32 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 3m1yA1 VAL 32 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3m1yA1 VAL 32 HG23 0.05 0.04 0.06 -0.04 0.95 1.06 3m1yA1 LYS 33 H -0.43 0.72 -0.15 -0.55 8.42 8.01 3m1yA1 LYS 33 HA -0.20 -0.05 0.32 -0.75 4.32 3.63 3m1yA1 LYS 33 HB2 -1.26 -0.07 0.03 -0.04 1.87 0.52 3m1yA1 LYS 33 HB3 -0.51 0.10 0.00 -0.04 1.79 1.34 3m1yA1 LYS 33 HG2 -0.13 0.04 -0.32 -0.04 1.46 1.00 3m1yA1 LYS 33 HG3 -0.12 -0.07 -0.03 -0.04 1.46 1.20 3m1yA1 LYS 33 HD2 -0.14 -0.06 -0.06 -0.04 1.69 1.40 3m1yA1 LYS 33 HD3 -0.18 0.08 -0.05 -0.04 1.68 1.49 3m1yA1 LYS 33 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 3m1yA1 LYS 33 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.85 3m1yA1 THR 34 H -0.14 0.31 -0.49 -0.55 8.28 7.42 3m1yA1 THR 34 HA -0.05 0.09 0.56 -0.75 4.39 4.23 3m1yA1 THR 34 HB -0.05 0.06 0.01 -0.04 4.32 4.30 3m1yA1 THR 34 HG23 -0.03 -0.03 0.08 -0.04 1.22 1.20 3m1yA1 ILE 35 H -0.06 0.40 -0.27 -0.55 8.25 7.78 3m1yA1 ILE 35 HA -0.02 0.02 0.56 -0.75 4.18 3.98 3m1yA1 ILE 35 HB -0.03 0.07 0.24 -0.04 1.89 2.13 3m1yA1 ILE 35 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.33 3m1yA1 ILE 35 HG13 -0.04 0.29 0.01 -0.04 1.21 1.44 3m1yA1 ILE 35 HG23 -0.02 -0.05 -0.04 -0.04 0.93 0.77 3m1yA1 ILE 35 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.65 3m1yA1 THR 36 H -0.01 0.38 0.10 -0.55 8.28 8.20 3m1yA1 THR 36 HA -0.00 0.06 0.73 -0.75 4.39 4.42 3m1yA1 THR 36 HB 0.01 0.06 -0.08 -0.04 4.32 4.26 3m1yA1 THR 36 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 3m1yA1 LEU 37 H 0.00 0.09 0.04 -0.55 8.37 7.96 3m1yA1 LEU 37 HA 0.01 0.14 0.57 -0.75 4.35 4.32 3m1yA1 LEU 37 HB2 0.02 -0.04 0.06 -0.04 1.64 1.63 3m1yA1 LEU 37 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 3m1yA1 LEU 37 HG -0.00 -0.01 -0.04 -0.04 1.64 1.54 3m1yA1 LEU 37 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3m1yA1 LEU 37 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 3m1yA1 LYS 38 H 0.02 0.14 0.12 -0.55 8.42 8.14 3m1yA1 LYS 38 HA 0.04 0.02 0.49 -0.75 4.32 4.12 3m1yA1 LYS 38 HB2 0.02 0.04 0.13 -0.04 1.87 2.01 3m1yA1 LYS 38 HB3 0.03 0.13 0.71 -0.04 1.79 2.62 3m1yA1 LYS 38 HG2 0.03 -0.14 -0.11 -0.04 1.46 1.21 3m1yA1 LYS 38 HG3 0.02 0.04 -0.72 -0.04 1.46 0.76 3m1yA1 LYS 38 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 3m1yA1 LYS 38 HD3 0.02 0.09 0.08 -0.04 1.68 1.83 3m1yA1 LYS 38 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.86 3m1yA1 LYS 38 HE3 0.02 0.12 -0.04 -0.04 2.99 3.04 3m1yA1 GLU 43 HA 0.03 -0.03 0.22 -0.75 4.29 3.76 3m1yA1 THR 44 H 0.04 0.18 -0.06 -0.55 8.28 7.89 3m1yA1 THR 44 HA 0.05 0.14 0.30 -0.75 4.39 4.13 3m1yA1 THR 44 HB 0.08 -0.08 -0.09 -0.04 4.32 4.19 3m1yA1 THR 44 HG23 0.08 -0.01 -0.21 -0.04 1.22 1.04 3m1yA1 ASP 45 H 0.07 0.56 0.05 -0.55 8.40 8.53 3m1yA1 ASP 45 HA 0.14 0.10 0.69 -0.75 4.63 4.81 3m1yA1 ASP 45 HB2 0.07 0.21 -0.01 -0.04 2.71 2.94 3m1yA1 ASP 45 HB3 0.06 -0.07 0.05 -0.04 2.70 2.71 3m1yA1 PHE 46 H 0.27 0.30 0.11 -0.55 8.34 8.47 3m1yA1 PHE 46 HA 0.03 0.10 0.33 -0.75 4.62 4.33 3m1yA1 PHE 46 HB2 0.03 0.09 0.07 -0.04 3.15 3.29 3m1yA1 PHE 46 HB3 0.08 -0.12 0.11 -0.04 3.06 3.09 3m1yA1 PHE 46 HD2 0.02 -0.03 -0.15 -0.04 7.28 7.07 3m1yA1 PHE 46 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.30 3m1yA1 PHE 46 HZ -0.04 -0.01 0.07 -0.04 7.32 7.30 3m1yA1 HIS 47 H 0.30 0.07 -0.07 -0.55 8.41 8.17 3m1yA1 HIS 47 HA -0.19 0.14 0.39 -0.75 4.63 4.22 3m1yA1 HIS 47 HB2 0.13 -0.01 0.15 -0.04 3.26 3.49 3m1yA1 HIS 47 HB3 0.10 -0.04 0.10 -0.04 3.20 3.32 3m1yA1 HIS 47 HD2 -1.00 0.09 0.04 -0.04 6.97 6.06 3m1yA1 HIS 47 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 3m1yA1 LYS 48 H 0.12 0.10 -0.13 -0.55 8.42 7.95 3m1yA1 LYS 48 HA 0.03 0.11 0.44 -0.75 4.32 4.14 3m1yA1 LYS 48 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 3m1yA1 LYS 48 HB3 0.03 0.05 0.02 -0.04 1.79 1.85 3m1yA1 LYS 48 HG2 0.16 -0.11 0.05 -0.04 1.46 1.52 3m1yA1 LYS 48 HG3 0.08 0.05 0.02 -0.04 1.46 1.57 3m1yA1 LYS 48 HD2 0.12 0.01 0.01 -0.04 1.69 1.78 3m1yA1 LYS 48 HD3 0.13 0.02 -0.01 -0.04 1.68 1.78 3m1yA1 LYS 48 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.99 3m1yA1 LYS 48 HE3 0.05 0.03 -0.00 -0.04 2.99 3.03 3m1yA1 SER 49 H -0.05 0.37 -0.13 -0.55 8.46 8.10 3m1yA1 SER 49 HA -0.05 0.00 0.33 -0.75 4.49 4.01 3m1yA1 SER 49 HB2 -0.14 0.06 0.16 -0.04 3.95 3.99 3m1yA1 SER 49 HB3 -0.06 0.15 0.07 -0.04 3.93 4.04 3m1yA1 LEU 50 H -0.36 0.52 -0.16 -0.55 8.37 7.83 3m1yA1 LEU 50 HA -0.18 -0.02 0.42 -0.75 4.35 3.82 3m1yA1 LEU 50 HB2 -0.76 -0.03 0.12 -0.04 1.64 0.93 3m1yA1 LEU 50 HB3 -0.54 0.14 0.18 -0.04 1.64 1.38 3m1yA1 LEU 50 HG -0.14 -0.01 -0.42 -0.04 1.64 1.03 3m1yA1 LEU 50 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 3m1yA1 LEU 50 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.61 3m1yA1 ILE 51 H -0.26 0.52 -0.02 -0.55 8.25 7.95 3m1yA1 ILE 51 HA -0.12 0.01 0.45 -0.75 4.18 3.76 3m1yA1 ILE 51 HB -0.09 -0.02 0.11 -0.04 1.89 1.85 3m1yA1 ILE 51 HG12 -0.16 0.17 0.32 -0.04 1.49 1.78 3m1yA1 ILE 51 HG13 -0.06 0.06 -0.00 -0.04 1.21 1.16 3m1yA1 ILE 51 HG23 -0.34 0.03 0.10 -0.04 0.93 0.68 3m1yA1 ILE 51 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.82 3m1yA1 LEU 52 H -0.08 0.53 -0.27 -0.55 8.37 8.00 3m1yA1 LEU 52 HA -0.03 0.05 0.53 -0.75 4.35 4.15 3m1yA1 LEU 52 HB2 -0.04 0.14 0.16 -0.04 1.64 1.85 3m1yA1 LEU 52 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.54 3m1yA1 LEU 52 HG -0.02 -0.01 0.02 -0.04 1.64 1.58 3m1yA1 LEU 52 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3m1yA1 LEU 52 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 3m1yA1 ARG 53 H -0.05 0.52 0.01 -0.55 8.46 8.38 3m1yA1 ARG 53 HA -0.00 0.02 0.44 -0.75 4.34 4.05 3m1yA1 ARG 53 HB2 -0.01 0.08 0.20 -0.04 1.90 2.13 3m1yA1 ARG 53 HB3 0.03 -0.10 0.01 -0.04 1.80 1.69 3m1yA1 ARG 53 HG2 -0.01 -0.02 0.12 -0.04 1.67 1.72 3m1yA1 ARG 53 HG3 -0.03 0.07 0.16 -0.04 1.67 1.83 3m1yA1 ARG 53 HD2 -0.05 0.02 -0.17 -0.04 3.22 2.98 3m1yA1 ARG 53 HD3 0.01 -0.17 -0.02 -0.04 3.22 3.00 3m1yA1 VAL 54 H -0.04 0.52 -0.17 -0.55 8.24 8.00 3m1yA1 VAL 54 HA -0.09 -0.04 0.31 -0.75 4.13 3.56 3m1yA1 VAL 54 HB -0.08 0.16 0.05 -0.04 2.12 2.21 3m1yA1 VAL 54 HG13 -0.18 -0.02 -0.35 -0.04 0.97 0.37 3m1yA1 VAL 54 HG23 -0.04 0.06 -0.02 -0.04 0.95 0.90 3m1yA1 SER 55 H -0.04 0.37 -0.30 -0.55 8.46 7.94 3m1yA1 SER 55 HA -0.04 0.02 0.52 -0.75 4.49 4.25 3m1yA1 SER 55 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.94 3m1yA1 SER 55 HB3 -0.03 0.11 0.22 -0.04 3.93 4.19 3m1yA1 LYS 56 H 0.01 0.38 -0.40 -0.55 8.42 7.85 3m1yA1 LYS 56 HA 0.07 0.02 0.41 -0.75 4.32 4.07 3m1yA1 LYS 56 HB2 0.05 0.27 0.13 -0.04 1.87 2.28 3m1yA1 LYS 56 HB3 0.10 -0.09 0.12 -0.04 1.79 1.87 3m1yA1 LYS 56 HG2 0.01 0.20 0.10 -0.04 1.46 1.74 3m1yA1 LYS 56 HG3 0.02 -0.11 0.03 -0.04 1.46 1.36 3m1yA1 LYS 56 HD2 0.04 -0.03 0.06 -0.04 1.69 1.71 3m1yA1 LYS 56 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 3m1yA1 LYS 56 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 3m1yA1 LYS 56 HE3 -0.00 -0.07 -0.08 -0.04 2.99 2.79 3m1yA1 LEU 57 H -0.02 0.46 -0.72 -0.55 8.37 7.54 3m1yA1 LEU 57 HA -0.09 0.16 0.69 -0.75 4.35 4.35 3m1yA1 LEU 57 HB2 -0.16 0.35 0.13 -0.04 1.64 1.92 3m1yA1 LEU 57 HB3 -0.32 -0.17 0.10 -0.04 1.64 1.21 3m1yA1 LEU 57 HG -0.25 -0.01 -0.06 -0.04 1.64 1.29 3m1yA1 LEU 57 HD13 0.06 0.06 -0.26 -0.04 0.93 0.74 3m1yA1 LEU 57 HD23 -0.18 -0.05 -0.05 -0.04 0.89 0.58 3m1yA1 LYS 58 H 0.05 0.51 -0.25 -0.55 8.42 8.18 3m1yA1 LYS 58 HA -0.06 -0.16 0.14 -0.75 4.32 3.49 3m1yA1 LYS 58 HB2 0.02 0.10 0.08 -0.04 1.87 2.02 3m1yA1 LYS 58 HB3 0.08 0.00 0.05 -0.04 1.79 1.89 3m1yA1 LYS 58 HG2 0.04 0.01 -0.22 -0.04 1.46 1.25 3m1yA1 LYS 58 HG3 -0.01 -0.03 -0.17 -0.04 1.46 1.21 3m1yA1 LYS 58 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 3m1yA1 LYS 58 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 3m1yA1 LYS 58 HE2 -0.00 0.09 0.03 -0.04 2.99 3.06 3m1yA1 LYS 58 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 3m1yA1 ASN 59 H -0.07 0.68 0.26 -0.55 8.53 8.86 3m1yA1 ASN 59 HA -0.01 0.01 0.27 -0.75 4.76 4.28 3m1yA1 ASN 59 HB2 0.34 0.36 0.38 -0.04 2.88 3.92 3m1yA1 ASN 59 HB3 0.20 -0.06 0.17 -0.04 2.79 3.06 3m1yA1 ASN 59 HD21 0.07 -0.06 -0.07 -0.04 7.03 6.93 3m1yA1 ASN 59 HD22 0.14 0.07 -0.06 -0.04 7.74 7.84 3m1yA1 PRO 61 HA -0.11 0.05 0.26 -0.51 4.44 4.13 3m1yA1 PRO 61 HB2 -0.03 -0.21 0.11 -0.04 2.28 2.10 3m1yA1 PRO 61 HB3 -0.01 0.11 0.25 -0.04 2.02 2.33 3m1yA1 PRO 61 HG2 -0.01 -0.15 0.16 -0.04 2.03 1.99 3m1yA1 PRO 61 HG3 0.09 0.06 0.12 -0.04 2.03 2.26 3m1yA1 PRO 61 HD2 -0.24 0.01 -0.22 -0.04 3.68 3.19 3m1yA1 PRO 61 HD3 0.10 0.18 -0.23 -0.04 3.65 3.65 3m1yA1 LEU 62 H -0.09 0.66 0.16 -0.55 8.37 8.56 3m1yA1 LEU 62 HA -0.12 0.03 0.43 -0.75 4.35 3.93 3m1yA1 LEU 62 HB2 -0.08 -0.04 -0.17 -0.04 1.64 1.31 3m1yA1 LEU 62 HB3 -0.06 0.07 0.03 -0.04 1.64 1.64 3m1yA1 LEU 62 HG -0.05 0.03 -0.23 -0.04 1.64 1.35 3m1yA1 LEU 62 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 3m1yA1 LEU 62 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.73 3m1yA1 LYS 63 H -0.05 0.19 -0.06 -0.55 8.42 7.95 3m1yA1 LYS 63 HA -0.04 0.07 0.35 -0.75 4.32 3.95 3m1yA1 LYS 63 HB2 -0.02 0.01 0.12 -0.04 1.87 1.93 3m1yA1 LYS 63 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 3m1yA1 LYS 63 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 3m1yA1 LYS 63 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 3m1yA1 LYS 63 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 3m1yA1 LYS 63 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 3m1yA1 LYS 63 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 3m1yA1 LYS 63 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3m1yA1 LEU 64 H -0.05 0.13 -0.36 -0.55 8.37 7.55 3m1yA1 LEU 64 HA -0.01 0.08 0.44 -0.75 4.35 4.11 3m1yA1 LEU 64 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 3m1yA1 LEU 64 HB3 -0.08 0.19 0.18 -0.04 1.64 1.89 3m1yA1 LEU 64 HG 0.01 -0.04 -0.22 -0.04 1.64 1.34 3m1yA1 LEU 64 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 3m1yA1 LEU 64 HD23 0.16 0.05 -0.01 -0.04 0.89 1.05 3m1yA1 ALA 65 H -0.12 0.52 0.06 -0.55 8.40 8.31 3m1yA1 ALA 65 HA -0.07 0.04 0.39 -0.75 4.34 3.93 3m1yA1 ALA 65 HB3 -0.16 0.01 0.10 -0.04 1.41 1.32 3m1yA1 LYS 66 H -0.06 0.77 -0.17 -0.55 8.42 8.40 3m1yA1 LYS 66 HA -0.03 -0.08 0.36 -0.75 4.32 3.82 3m1yA1 LYS 66 HB2 -0.05 -0.04 0.06 -0.04 1.87 1.80 3m1yA1 LYS 66 HB3 -0.04 0.13 0.09 -0.04 1.79 1.92 3m1yA1 LYS 66 HG2 -0.06 0.04 -0.16 -0.04 1.46 1.24 3m1yA1 LYS 66 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.35 3m1yA1 LYS 66 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 3m1yA1 LYS 66 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.58 3m1yA1 LYS 66 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3m1yA1 LYS 66 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 3m1yA1 GLU 67 H -0.04 0.46 -0.24 -0.55 8.60 8.24 3m1yA1 GLU 67 HA -0.06 0.01 0.39 -0.75 4.29 3.88 3m1yA1 GLU 67 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.12 3m1yA1 GLU 67 HB3 -0.02 0.15 0.28 -0.04 1.99 2.36 3m1yA1 GLU 67 HG2 -0.00 -0.02 -0.07 -0.04 2.34 2.22 3m1yA1 GLU 67 HG3 -0.01 -0.01 -0.34 -0.04 2.34 1.93 3m1yA1 VAL 68 H -0.01 0.61 -0.07 -0.55 8.24 8.21 3m1yA1 VAL 68 HA 0.02 0.06 0.37 -0.75 4.13 3.83 3m1yA1 VAL 68 HB 0.01 0.05 0.10 -0.04 2.12 2.24 3m1yA1 VAL 68 HG13 0.05 -0.02 -0.32 -0.04 0.97 0.64 3m1yA1 VAL 68 HG23 0.02 0.05 -0.00 -0.04 0.95 0.98 3m1yA1 CYS 69 H 0.02 0.67 -0.12 -0.55 8.50 8.53 3m1yA1 CYS 69 HA 0.14 -0.06 0.37 -0.75 4.58 4.27 3m1yA1 CYS 69 HB2 0.04 0.16 -0.01 -0.04 2.97 3.11 3m1yA1 CYS 69 HB3 0.12 -0.14 -0.30 -0.04 2.97 2.61 3m1yA1 GLU 70 H -0.05 0.55 -0.29 -0.55 8.60 8.26 3m1yA1 GLU 70 HA -0.20 0.05 0.65 -0.75 4.29 4.03 3m1yA1 GLU 70 HB2 -0.29 0.07 0.07 -0.04 2.09 1.90 3m1yA1 GLU 70 HB3 -1.08 -0.06 0.17 -0.04 1.99 0.97 3m1yA1 GLU 70 HG2 -0.21 -0.00 0.03 -0.04 2.34 2.12 3m1yA1 GLU 70 HG3 -0.14 0.40 0.12 -0.04 2.34 2.68 3m1yA1 SER 71 H 0.05 0.29 -0.62 -0.55 8.46 7.63 3m1yA1 SER 71 HA 0.04 0.20 0.92 -0.75 4.49 4.89 3m1yA1 SER 71 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 3m1yA1 SER 71 HB3 0.02 -0.10 0.14 -0.04 3.93 3.94 3m1yA1 LEU 72 H 0.27 0.14 -0.19 -0.55 8.37 8.03 3m1yA1 LEU 72 HA 0.03 0.07 0.39 -0.75 4.35 4.09 3m1yA1 LEU 72 HB2 -0.04 -0.02 -0.08 -0.04 1.64 1.46 3m1yA1 LEU 72 HB3 -0.09 -0.06 -0.09 -0.04 1.64 1.36 3m1yA1 LEU 72 HG 0.22 0.23 0.07 -0.04 1.64 2.12 3m1yA1 LEU 72 HD13 0.24 -0.07 -0.04 -0.04 0.93 1.03 3m1yA1 LEU 72 HD23 0.07 -0.03 -0.11 -0.04 0.89 0.78 3m1yA1 PRO 73 HA -0.01 0.10 0.63 -0.51 4.44 4.66 3m1yA1 PRO 73 HB2 -0.13 0.07 0.02 -0.04 2.28 2.20 3m1yA1 PRO 73 HB3 -0.05 0.05 0.10 -0.04 2.02 2.07 3m1yA1 PRO 73 HG2 -0.18 -0.02 0.05 -0.04 2.03 1.83 3m1yA1 PRO 73 HG3 -0.10 0.05 0.09 -0.04 2.03 2.03 3m1yA1 PRO 73 HD2 -0.07 -0.06 0.12 -0.04 3.68 3.63 3m1yA1 PRO 73 HD3 -0.03 0.23 0.17 -0.04 3.65 3.98 3m1yA1 LEU 74 H -0.01 0.14 0.17 -0.55 8.37 8.12 3m1yA1 LEU 74 HA -0.19 0.09 0.69 -0.75 4.35 4.19 3m1yA1 LEU 74 HB2 0.02 -0.05 0.09 -0.04 1.64 1.66 3m1yA1 LEU 74 HB3 -0.00 0.08 0.13 -0.04 1.64 1.81 3m1yA1 LEU 74 HG 0.16 0.04 -0.08 -0.04 1.64 1.72 3m1yA1 LEU 74 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.05 3m1yA1 LEU 74 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3m1yA1 PHE 75 H 0.06 0.56 0.26 -0.55 8.34 8.67 3m1yA1 PHE 75 HA 0.02 0.11 0.58 -0.75 4.62 4.57 3m1yA1 PHE 75 HB2 -0.06 0.11 0.03 -0.04 3.15 3.18 3m1yA1 PHE 75 HB3 0.09 -0.03 -0.06 -0.04 3.06 3.02 3m1yA1 PHE 75 HD2 0.04 0.07 -0.43 -0.04 7.28 6.92 3m1yA1 PHE 75 HE2 0.05 -0.06 -0.38 -0.04 7.38 6.95 3m1yA1 PHE 75 HZ 0.05 0.00 -0.12 -0.04 7.32 7.22 3m1yA1 GLU 76 H 0.23 0.28 0.22 -0.55 8.60 8.79 3m1yA1 GLU 76 HA 0.06 0.09 0.54 -0.75 4.29 4.23 3m1yA1 GLU 76 HB2 0.10 0.05 0.20 -0.04 2.09 2.39 3m1yA1 GLU 76 HB3 0.06 -0.03 0.11 -0.04 1.99 2.09 3m1yA1 GLU 76 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 3m1yA1 GLU 76 HG3 0.09 0.07 0.14 -0.04 2.34 2.60 3m1yA1 GLY 77 H 0.03 0.21 0.18 -0.55 8.43 8.31 3m1yA1 GLY 77 HA2 0.00 0.07 0.33 -0.51 4.01 3.91 3m1yA1 GLY 77 HA3 0.01 -0.09 0.53 -0.51 4.01 3.95 3m1yA1 ALA 78 H 0.00 0.30 -0.43 -0.55 8.40 7.73 3m1yA1 ALA 78 HA -0.14 0.11 0.29 -0.75 4.34 3.85 3m1yA1 ALA 78 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 3m1yA1 LEU 79 H -0.01 0.11 -0.02 -0.55 8.37 7.90 3m1yA1 LEU 79 HA -0.01 0.16 0.37 -0.75 4.35 4.12 3m1yA1 LEU 79 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 3m1yA1 LEU 79 HB3 0.01 -0.11 0.06 -0.04 1.64 1.56 3m1yA1 LEU 79 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 3m1yA1 LEU 79 HD13 0.06 0.03 0.07 -0.04 0.93 1.05 3m1yA1 LEU 79 HD23 0.03 0.01 -0.00 -0.04 0.89 0.88 3m1yA1 GLU 80 H -0.01 -0.06 -0.35 -0.55 8.60 7.64 3m1yA1 GLU 80 HA -0.01 0.07 0.34 -0.75 4.29 3.94 3m1yA1 GLU 80 HB2 -0.00 -0.09 0.07 -0.04 2.09 2.02 3m1yA1 GLU 80 HB3 -0.01 0.04 0.05 -0.04 1.99 2.04 3m1yA1 GLU 80 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.28 3m1yA1 GLU 80 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 3m1yA1 LEU 81 H -0.04 0.71 -0.16 -0.55 8.37 8.33 3m1yA1 LEU 81 HA -0.02 0.04 0.39 -0.75 4.35 4.00 3m1yA1 LEU 81 HB2 -0.05 0.03 -0.05 -0.04 1.64 1.53 3m1yA1 LEU 81 HB3 -0.07 0.03 0.02 -0.04 1.64 1.58 3m1yA1 LEU 81 HG -0.01 0.08 -0.09 -0.04 1.64 1.58 3m1yA1 LEU 81 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 3m1yA1 LEU 81 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 3m1yA1 VAL 82 H -0.06 0.49 -0.03 -0.55 8.24 8.09 3m1yA1 VAL 82 HA 0.03 0.01 0.37 -0.75 4.13 3.79 3m1yA1 VAL 82 HB -0.03 0.06 0.15 -0.04 2.12 2.27 3m1yA1 VAL 82 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 3m1yA1 VAL 82 HG23 -0.20 -0.00 -0.02 -0.04 0.95 0.69 3m1yA1 SER 83 H -0.01 0.64 -0.06 -0.55 8.46 8.48 3m1yA1 SER 83 HA 0.00 0.06 0.45 -0.75 4.49 4.25 3m1yA1 SER 83 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 3m1yA1 SER 83 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 3m1yA1 ALA 84 H -0.01 0.44 -0.26 -0.55 8.40 8.03 3m1yA1 ALA 84 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3m1yA1 ALA 84 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 3m1yA1 LEU 85 H -0.01 0.42 -0.27 -0.55 8.37 7.96 3m1yA1 LEU 85 HA -0.12 0.09 0.45 -0.75 4.35 4.01 3m1yA1 LEU 85 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 3m1yA1 LEU 85 HB3 -0.13 -0.05 -0.10 -0.04 1.64 1.32 3m1yA1 LEU 85 HG -0.14 0.04 -0.07 -0.04 1.64 1.43 3m1yA1 LEU 85 HD13 0.09 -0.04 -0.17 -0.04 0.93 0.76 3m1yA1 LEU 85 HD23 -0.84 -0.00 -0.09 -0.04 0.89 -0.08 3m1yA1 LYS 86 H 0.05 0.54 -0.02 -0.55 8.42 8.43 3m1yA1 LYS 86 HA 0.11 0.15 0.51 -0.75 4.32 4.34 3m1yA1 LYS 86 HB2 0.03 0.03 0.15 -0.04 1.87 2.04 3m1yA1 LYS 86 HB3 0.05 -0.05 0.12 -0.04 1.79 1.86 3m1yA1 LYS 86 HG2 0.08 -0.04 0.10 -0.04 1.46 1.55 3m1yA1 LYS 86 HG3 0.05 0.37 0.16 -0.04 1.46 2.00 3m1yA1 LYS 86 HD2 0.06 0.06 -0.00 -0.04 1.69 1.77 3m1yA1 LYS 86 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 3m1yA1 LYS 86 HE2 0.04 -0.06 0.07 -0.04 2.99 3.00 3m1yA1 LYS 86 HE3 0.07 -0.08 0.12 -0.04 2.99 3.05 3m1yA1 GLU 87 H 0.04 0.51 -0.25 -0.55 8.60 8.36 3m1yA1 GLU 87 HA 0.03 0.01 0.46 -0.75 4.29 4.04 3m1yA1 GLU 87 HB2 0.03 0.11 0.06 -0.04 2.09 2.25 3m1yA1 GLU 87 HB3 0.02 -0.09 0.15 -0.04 1.99 2.03 3m1yA1 GLU 87 HG2 0.01 -0.09 0.04 -0.04 2.34 2.26 3m1yA1 GLU 87 HG3 0.01 0.42 0.13 -0.04 2.34 2.86 3m1yA1 LYS 88 H 0.13 0.32 -0.87 -0.55 8.42 7.44 3m1yA1 LYS 88 HA 0.07 0.14 0.88 -0.75 4.32 4.66 3m1yA1 LYS 88 HB2 0.28 0.11 0.11 -0.04 1.87 2.33 3m1yA1 LYS 88 HB3 0.19 -0.04 0.18 -0.04 1.79 2.08 3m1yA1 LYS 88 HG2 0.07 -0.04 -0.02 -0.04 1.46 1.42 3m1yA1 LYS 88 HG3 0.07 -0.02 -0.28 -0.04 1.46 1.19 3m1yA1 LYS 88 HD2 0.06 0.08 -0.03 -0.04 1.69 1.75 3m1yA1 LYS 88 HD3 0.11 -0.03 -0.00 -0.04 1.68 1.72 3m1yA1 LYS 88 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 3m1yA1 LYS 88 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 3m1yA1 ASN 89 H 0.06 0.30 -0.22 -0.55 8.53 8.12 3m1yA1 ASN 89 HA 0.02 -0.00 0.33 -0.75 4.76 4.35 3m1yA1 ASN 89 HB2 -0.02 -0.07 -0.27 -0.04 2.88 2.48 3m1yA1 ASN 89 HB3 -0.08 0.30 0.29 -0.04 2.79 3.25 3m1yA1 ASN 89 HD21 -0.02 -0.14 -0.27 -0.04 7.03 6.55 3m1yA1 ASN 89 HD22 -0.04 0.35 -0.67 -0.04 7.74 7.34 3m1yA1 TYR 90 H 0.20 0.23 -0.02 -0.55 8.29 8.15 3m1yA1 TYR 90 HA 0.01 0.19 0.82 -0.75 4.56 4.83 3m1yA1 TYR 90 HB2 0.02 0.22 -0.25 -0.04 3.06 3.01 3m1yA1 TYR 90 HB3 0.02 -0.08 -0.35 -0.04 2.98 2.52 3m1yA1 TYR 90 HD2 -0.01 0.03 -0.28 -0.04 7.15 6.85 3m1yA1 TYR 90 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 3m1yA1 LYS 91 H 0.10 0.85 0.41 -0.55 8.42 9.23 3m1yA1 LYS 91 HA 0.08 0.05 0.68 -0.75 4.32 4.38 3m1yA1 LYS 91 HB2 0.05 0.21 0.21 -0.04 1.87 2.30 3m1yA1 LYS 91 HB3 0.07 -0.11 0.09 -0.04 1.79 1.81 3m1yA1 LYS 91 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.44 3m1yA1 LYS 91 HG3 0.07 -0.06 0.02 -0.04 1.46 1.44 3m1yA1 LYS 91 HD2 0.05 0.05 -0.00 -0.04 1.69 1.74 3m1yA1 LYS 91 HD3 0.03 0.05 -0.04 -0.04 1.68 1.69 3m1yA1 LYS 91 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3m1yA1 LYS 91 HE3 0.05 -0.03 0.01 -0.04 2.99 2.97 3m1yA1 VAL 92 H 0.10 0.17 0.17 -0.55 8.24 8.13 3m1yA1 VAL 92 HA 0.12 0.30 1.09 -0.75 4.13 4.88 3m1yA1 VAL 92 HB 0.11 -0.05 0.19 -0.04 2.12 2.33 3m1yA1 VAL 92 HG13 0.25 -0.02 -0.12 -0.04 0.97 1.04 3m1yA1 VAL 92 HG23 0.11 0.06 -0.17 -0.04 0.95 0.92 3m1yA1 VAL 93 H 0.09 0.88 0.44 -0.55 8.24 9.09 3m1yA1 VAL 93 HA 0.11 0.18 1.05 -0.75 4.13 4.72 3m1yA1 VAL 93 HB 0.03 0.08 0.01 -0.04 2.12 2.20 3m1yA1 VAL 93 HG13 0.37 -0.03 -0.25 -0.04 0.97 1.02 3m1yA1 VAL 93 HG23 0.15 -0.01 -0.28 -0.04 0.95 0.77 3m1yA1 CYS 94 H 0.17 0.46 0.28 -0.55 8.50 8.86 3m1yA1 CYS 94 HA 0.18 0.25 1.14 -0.75 4.58 5.39 3m1yA1 CYS 94 HB2 0.16 0.05 -0.10 -0.04 2.97 3.03 3m1yA1 CYS 94 HB3 0.11 -0.03 0.15 -0.04 2.97 3.16 3m1yA1 PHE 95 H 0.26 0.76 0.31 -0.55 8.34 9.11 3m1yA1 PHE 95 HA 0.14 0.23 0.98 -0.75 4.62 5.21 3m1yA1 PHE 95 HB2 0.09 0.01 0.05 -0.04 3.15 3.25 3m1yA1 PHE 95 HB3 0.07 -0.07 -0.07 -0.04 3.06 2.95 3m1yA1 PHE 95 HD2 0.13 -0.06 -0.34 -0.04 7.28 6.97 3m1yA1 PHE 95 HE2 0.11 0.18 -0.06 -0.04 7.38 7.57 3m1yA1 PHE 95 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 3m1yA1 SER 96 H 0.13 0.75 0.32 -0.55 8.46 9.12 3m1yA1 SER 96 HA 0.13 0.04 0.92 -0.75 4.49 4.83 3m1yA1 SER 96 HB2 0.09 0.10 -0.15 -0.04 3.95 3.95 3m1yA1 SER 96 HB3 -0.07 0.09 -0.10 -0.04 3.93 3.81 3m1yA1 GLY 97 H 0.06 0.14 0.16 -0.55 8.43 8.25 3m1yA1 GLY 97 HA2 0.12 0.19 0.48 -0.51 4.01 4.29 3m1yA1 GLY 97 HA3 0.23 0.02 0.34 -0.51 4.01 4.09 3m1yA1 GLY 98 H -0.09 -0.18 -0.64 -0.55 8.43 6.97 3m1yA1 GLY 98 HA2 -1.00 0.16 0.51 -0.51 4.01 3.16 3m1yA1 GLY 98 HA3 -0.43 -0.11 0.33 -0.51 4.01 3.29 3m1yA1 PHE 99 H -0.41 0.10 0.16 -0.55 8.34 7.64 3m1yA1 PHE 99 HA -0.01 0.46 1.10 -0.75 4.62 5.40 3m1yA1 PHE 99 HB2 -0.02 -0.11 0.03 -0.04 3.15 3.00 3m1yA1 PHE 99 HB3 -0.03 0.04 0.04 -0.04 3.06 3.07 3m1yA1 PHE 99 HD2 -0.00 0.03 -0.24 -0.04 7.28 7.03 3m1yA1 PHE 99 HE2 -0.01 0.04 -0.15 -0.04 7.38 7.22 3m1yA1 PHE 99 HZ -0.02 0.06 -0.06 -0.04 7.32 7.26 3m1yA1 ASP 100 H 0.11 0.67 0.28 -0.55 8.40 8.90 3m1yA1 ASP 100 HA -0.04 -0.02 0.41 -0.75 4.63 4.22 3m1yA1 ASP 100 HB2 -0.00 0.05 0.03 -0.04 2.71 2.75 3m1yA1 ASP 100 HB3 0.01 0.04 -0.02 -0.04 2.70 2.68 3m1yA1 LEU 101 H 0.09 0.06 -0.30 -0.55 8.37 7.67 3m1yA1 LEU 101 HA 0.02 0.13 0.39 -0.75 4.35 4.13 3m1yA1 LEU 101 HB2 0.07 -0.10 0.01 -0.04 1.64 1.58 3m1yA1 LEU 101 HB3 0.02 0.11 -0.06 -0.04 1.64 1.67 3m1yA1 LEU 101 HG -0.01 -0.09 0.02 -0.04 1.64 1.52 3m1yA1 LEU 101 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 3m1yA1 LEU 101 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 3m1yA1 ALA 102 H 0.07 0.07 -0.27 -0.55 8.40 7.73 3m1yA1 ALA 102 HA 0.20 0.29 0.42 -0.75 4.34 4.50 3m1yA1 ALA 102 HB3 0.07 0.00 0.13 -0.04 1.41 1.57 3m1yA1 THR 103 H -0.22 0.41 0.10 -0.55 8.28 8.02 3m1yA1 THR 103 HA -0.27 0.04 0.19 -0.75 4.39 3.60 3m1yA1 THR 103 HB -0.16 0.06 -0.13 -0.04 4.32 4.06 3m1yA1 THR 103 HG23 -0.56 0.02 -0.16 -0.04 1.22 0.48 3m1yA1 ASN 104 H -0.02 0.61 -0.26 -0.55 8.53 8.31 3m1yA1 ASN 104 HA -0.04 0.05 0.44 -0.75 4.76 4.45 3m1yA1 ASN 104 HB2 0.01 0.21 0.10 -0.04 2.88 3.16 3m1yA1 ASN 104 HB3 -0.01 -0.00 -0.04 -0.04 2.79 2.69 3m1yA1 ASN 104 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 3m1yA1 ASN 104 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.63 3m1yA1 HIS 105 H 0.10 0.33 -0.27 -0.55 8.41 8.01 3m1yA1 HIS 105 HA -0.12 0.05 0.44 -0.75 4.63 4.25 3m1yA1 HIS 105 HB2 -0.10 0.04 0.15 -0.04 3.26 3.31 3m1yA1 HIS 105 HB3 -0.15 0.16 0.20 -0.04 3.20 3.37 3m1yA1 HIS 105 HD2 -1.30 -0.02 -0.06 -0.04 6.97 5.54 3m1yA1 HIS 105 HE1 -0.13 -0.02 0.02 -0.04 7.75 7.57 3m1yA1 TYR 106 H 0.19 0.40 -0.08 -0.55 8.29 8.24 3m1yA1 TYR 106 HA -0.12 0.06 0.41 -0.75 4.56 4.16 3m1yA1 TYR 106 HB2 0.20 -0.01 -0.02 -0.04 3.06 3.19 3m1yA1 TYR 106 HB3 0.13 -0.02 -0.04 -0.04 2.98 3.01 3m1yA1 TYR 106 HD2 0.17 0.08 -0.06 -0.04 7.15 7.30 3m1yA1 TYR 106 HE2 0.17 0.13 0.00 -0.04 6.85 7.11 3m1yA1 ARG 107 H 0.01 0.41 -0.45 -0.55 8.46 7.89 3m1yA1 ARG 107 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 3m1yA1 ARG 107 HB2 -0.02 0.01 0.01 -0.04 1.90 1.85 3m1yA1 ARG 107 HB3 -0.05 0.12 0.11 -0.04 1.80 1.93 3m1yA1 ARG 107 HG2 -0.04 0.13 -0.23 -0.04 1.67 1.48 3m1yA1 ARG 107 HG3 -0.03 -0.08 -0.30 -0.04 1.67 1.22 3m1yA1 ARG 107 HD2 -0.07 0.08 -0.19 -0.04 3.22 3.01 3m1yA1 ARG 107 HD3 -0.09 -0.13 -0.12 -0.04 3.22 2.84 3m1yA1 ASP 108 H -0.14 0.42 -0.19 -0.55 8.40 7.95 3m1yA1 ASP 108 HA -0.19 0.09 0.44 -0.75 4.63 4.22 3m1yA1 ASP 108 HB2 -0.22 0.10 0.16 -0.04 2.71 2.71 3m1yA1 ASP 108 HB3 -0.18 -0.04 0.03 -0.04 2.70 2.47 3m1yA1 LEU 109 H -0.32 0.47 -0.07 -0.55 8.37 7.90 3m1yA1 LEU 109 HA -0.27 0.05 0.43 -0.75 4.35 3.80 3m1yA1 LEU 109 HB2 -0.58 0.14 0.11 -0.04 1.64 1.26 3m1yA1 LEU 109 HB3 -0.20 -0.01 0.04 -0.04 1.64 1.43 3m1yA1 LEU 109 HG -0.09 -0.03 -0.02 -0.04 1.64 1.45 3m1yA1 LEU 109 HD13 -0.19 0.00 0.03 -0.04 0.93 0.73 3m1yA1 LEU 109 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.60 3m1yA1 LEU 110 H -0.10 0.55 -0.24 -0.55 8.37 8.03 3m1yA1 LEU 110 HA 0.05 0.08 0.72 -0.75 4.35 4.44 3m1yA1 LEU 110 HB2 0.00 0.05 -0.02 -0.04 1.64 1.62 3m1yA1 LEU 110 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.56 3m1yA1 LEU 110 HG 0.08 0.10 -0.00 -0.04 1.64 1.78 3m1yA1 LEU 110 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 3m1yA1 LEU 110 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 3m1yA1 HIS 111 H -0.29 0.17 -0.51 -0.55 8.41 7.24 3m1yA1 HIS 111 HA -0.02 0.06 0.33 -0.75 4.63 4.25 3m1yA1 HIS 111 HB2 -0.01 0.16 0.04 -0.04 3.26 3.41 3m1yA1 HIS 111 HB3 -0.00 -0.06 0.17 -0.04 3.20 3.27 3m1yA1 HIS 111 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.88 3m1yA1 HIS 111 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.60 3m1yA1 LEU 112 H -0.01 0.35 0.03 -0.55 8.37 8.20 3m1yA1 LEU 112 HA 0.06 0.09 0.53 -0.75 4.35 4.27 3m1yA1 LEU 112 HB2 0.01 -0.10 0.10 -0.04 1.64 1.62 3m1yA1 LEU 112 HB3 0.04 0.00 -0.01 -0.04 1.64 1.63 3m1yA1 LEU 112 HG 0.08 0.02 -0.21 -0.04 1.64 1.48 3m1yA1 LEU 112 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 3m1yA1 LEU 112 HD23 0.06 -0.03 -0.16 -0.04 0.89 0.71 3m1yA1 ASP 113 H 0.07 0.51 0.38 -0.55 8.40 8.81 3m1yA1 ASP 113 HA 0.04 0.08 0.47 -0.75 4.63 4.47 3m1yA1 ASP 113 HB2 0.07 0.04 0.09 -0.04 2.71 2.87 3m1yA1 ASP 113 HB3 0.06 -0.04 0.07 -0.04 2.70 2.75 3m1yA1 ALA 114 H 0.04 0.27 0.01 -0.55 8.40 8.16 3m1yA1 ALA 114 HA -0.11 0.09 0.34 -0.75 4.34 3.91 3m1yA1 ALA 114 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.27 3m1yA1 ALA 115 H -0.40 0.33 0.17 -0.55 8.40 7.95 3m1yA1 ALA 115 HA 0.00 0.24 0.86 -0.75 4.34 4.68 3m1yA1 ALA 115 HB3 -0.08 -0.02 -0.11 -0.04 1.41 1.15 3m1yA1 PHE 116 H 0.17 0.70 0.29 -0.55 8.34 8.95 3m1yA1 PHE 116 HA -0.08 0.12 0.87 -0.75 4.62 4.79 3m1yA1 PHE 116 HB2 -0.22 0.02 0.15 -0.04 3.15 3.06 3m1yA1 PHE 116 HB3 -0.36 -0.01 0.05 -0.04 3.06 2.71 3m1yA1 PHE 116 HD2 -0.47 -0.02 -0.08 -0.04 7.28 6.67 3m1yA1 PHE 116 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.19 3m1yA1 PHE 116 HZ -0.03 0.04 -0.07 -0.04 7.32 7.22 3m1yA1 SER 117 H 0.16 0.21 0.08 -0.55 8.46 8.36 3m1yA1 SER 117 HA 0.06 0.37 0.71 -0.75 4.49 4.87 3m1yA1 SER 117 HB2 -0.06 0.03 -0.22 -0.04 3.95 3.66 3m1yA1 SER 117 HB3 -0.05 -0.06 -0.20 -0.04 3.93 3.59 3m1yA1 ASN 118 H 0.03 0.57 0.24 -0.55 8.53 8.82 3m1yA1 ASN 118 HA 0.08 0.07 1.10 -0.75 4.76 5.26 3m1yA1 ASN 118 HB2 0.19 0.09 0.02 -0.04 2.88 3.14 3m1yA1 ASN 118 HB3 0.10 0.13 0.06 -0.04 2.79 3.04 3m1yA1 ASN 118 HD21 0.12 -0.03 -0.05 -0.04 7.03 7.02 3m1yA1 ASN 118 HD22 0.04 0.24 -0.05 -0.04 7.74 7.92 3m1yA1 THR 119 H 0.06 0.88 0.46 -0.55 8.28 9.13 3m1yA1 THR 119 HA 0.08 0.00 1.04 -0.75 4.39 4.75 3m1yA1 THR 119 HB 0.00 0.01 0.07 -0.04 4.32 4.36 3m1yA1 THR 119 HG23 -0.01 0.00 -0.24 -0.04 1.22 0.93 3m1yA1 LEU 120 H -0.04 0.09 0.12 -0.55 8.37 8.00 3m1yA1 LEU 120 HA -0.18 0.25 0.77 -0.75 4.35 4.44 3m1yA1 LEU 120 HB2 -0.18 -0.06 0.15 -0.04 1.64 1.51 3m1yA1 LEU 120 HB3 -0.27 0.08 0.01 -0.04 1.64 1.42 3m1yA1 LEU 120 HG -0.48 -0.14 -0.07 -0.04 1.64 0.91 3m1yA1 LEU 120 HD13 -0.46 -0.01 -0.04 -0.04 0.93 0.39 3m1yA1 LEU 120 HD23 -1.11 0.04 -0.09 -0.04 0.89 -0.31 3m1yA1 ILE 121 H -0.08 0.50 0.16 -0.55 8.25 8.28 3m1yA1 ILE 121 HA -0.05 0.01 0.34 -0.75 4.18 3.72 3m1yA1 ILE 121 HB -0.06 -0.08 0.03 -0.04 1.89 1.74 3m1yA1 ILE 121 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 3m1yA1 ILE 121 HG13 -0.05 0.06 -0.13 -0.04 1.21 1.06 3m1yA1 ILE 121 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 3m1yA1 ILE 121 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 3m1yA1 VAL 122 H -0.05 0.16 0.20 -0.55 8.24 8.00 3m1yA1 VAL 122 HA -0.07 0.21 0.94 -0.75 4.13 4.45 3m1yA1 VAL 122 HB -0.05 -0.00 0.06 -0.04 2.12 2.09 3m1yA1 VAL 122 HG13 -0.05 -0.02 -0.29 -0.04 0.97 0.57 3m1yA1 VAL 122 HG23 -0.08 0.06 -0.16 -0.04 0.95 0.73 3m1yA1 GLU 123 H -0.05 0.91 0.24 -0.55 8.60 9.15 3m1yA1 GLU 123 HA -0.03 0.09 0.84 -0.75 4.29 4.44 3m1yA1 GLU 123 HB2 -0.03 -0.03 -0.19 -0.04 2.09 1.81 3m1yA1 GLU 123 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 3m1yA1 GLU 123 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 3m1yA1 GLU 123 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.34 3m1yA1 ASN 124 H -0.02 0.16 0.10 -0.55 8.53 8.23 3m1yA1 ASN 124 HA -0.01 0.03 0.36 -0.75 4.76 4.38 3m1yA1 ASN 124 HB2 -0.01 0.16 -0.07 -0.04 2.88 2.92 3m1yA1 ASN 124 HB3 -0.01 0.03 0.20 -0.04 2.79 2.97 3m1yA1 ASN 124 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 3m1yA1 ASN 124 HD22 -0.01 0.05 -0.11 -0.04 7.74 7.64 3m1yA1 ASP 125 H -0.03 0.05 -0.14 -0.55 8.40 7.74 3m1yA1 ASP 125 HA -0.03 -0.04 0.26 -0.75 4.63 4.06 3m1yA1 ASP 125 HB2 -0.02 0.34 -0.00 -0.04 2.71 2.99 3m1yA1 ASP 125 HB3 -0.02 -0.09 0.23 -0.04 2.70 2.77 3m1yA1 ALA 126 H -0.05 0.31 -0.46 -0.55 8.40 7.65 3m1yA1 ALA 126 HA -0.11 -0.13 0.62 -0.75 4.34 3.97 3m1yA1 ALA 126 HB3 -0.06 0.08 -0.12 -0.04 1.41 1.27 3m1yA1 LEU 127 H -0.20 0.18 0.06 -0.55 8.37 7.86 3m1yA1 LEU 127 HA -0.13 0.16 0.51 -0.75 4.35 4.13 3m1yA1 LEU 127 HB2 -0.30 0.12 0.18 -0.04 1.64 1.60 3m1yA1 LEU 127 HB3 -0.21 -0.07 -0.05 -0.04 1.64 1.27 3m1yA1 LEU 127 HG -0.22 -0.01 -0.06 -0.04 1.64 1.31 3m1yA1 LEU 127 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 3m1yA1 LEU 127 HD23 -0.32 0.02 0.00 -0.04 0.89 0.55 3m1yA1 ASN 128 H -0.09 0.60 0.32 -0.55 8.53 8.81 3m1yA1 ASN 128 HA -0.05 0.19 0.86 -0.75 4.76 5.02 3m1yA1 ASN 128 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 3m1yA1 ASN 128 HB3 -0.05 -0.01 -0.00 -0.04 2.79 2.69 3m1yA1 ASN 128 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 3m1yA1 ASN 128 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.66 3m1yA1 GLY 129 H -0.11 0.07 -0.27 -0.55 8.43 7.57 3m1yA1 GLY 129 HA2 -0.09 0.17 0.13 -0.51 4.01 3.71 3m1yA1 GLY 129 HA3 -0.05 0.17 0.53 -0.51 4.01 4.15 3m1yA1 LEU 130 H -0.07 -0.01 -0.33 -0.55 8.37 7.41 3m1yA1 LEU 130 HA -0.06 0.25 0.84 -0.75 4.35 4.63 3m1yA1 LEU 130 HB2 -0.05 -0.07 -0.00 -0.04 1.64 1.48 3m1yA1 LEU 130 HB3 -0.04 -0.00 -0.03 -0.04 1.64 1.52 3m1yA1 LEU 130 HG -0.02 0.02 0.00 -0.04 1.64 1.60 3m1yA1 LEU 130 HD13 -0.03 0.08 -0.21 -0.04 0.93 0.74 3m1yA1 LEU 130 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 3m1yA1 VAL 131 H -0.06 0.30 0.22 -0.55 8.24 8.15 3m1yA1 VAL 131 HA -0.05 0.19 0.87 -0.75 4.13 4.39 3m1yA1 VAL 131 HB -0.09 0.02 -0.20 -0.04 2.12 1.80 3m1yA1 VAL 131 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 3m1yA1 VAL 131 HG23 0.10 0.03 -0.12 -0.04 0.95 0.92 3m1yA1 THR 132 H -0.01 0.42 0.37 -0.55 8.28 8.52 3m1yA1 THR 132 HA -0.03 0.17 0.62 -0.75 4.39 4.40 3m1yA1 THR 132 HB -0.01 0.07 -0.10 -0.04 4.32 4.23 3m1yA1 THR 132 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.05 3m1yA1 GLY 133 H -0.03 0.29 0.21 -0.55 8.43 8.35 3m1yA1 GLY 133 HA2 -0.11 0.05 0.33 -0.51 4.01 3.77 3m1yA1 GLY 133 HA3 -0.00 0.06 0.99 -0.51 4.01 4.55 3m1yA1 HIS 134 H 0.05 0.40 0.15 -0.55 8.41 8.47 3m1yA1 HIS 134 HA 0.02 0.14 0.33 -0.75 4.63 4.37 3m1yA1 HIS 134 HB2 0.07 0.07 0.03 -0.04 3.26 3.39 3m1yA1 HIS 134 HB3 -0.05 0.06 0.02 -0.04 3.20 3.19 3m1yA1 HIS 134 HD2 0.16 -0.01 0.14 -0.04 6.97 7.21 3m1yA1 HIS 134 HE1 0.11 0.03 -0.02 -0.04 7.75 7.83 3m1yA1 PHE 137 HA 0.37 -0.12 0.26 -0.75 4.62 4.37 3m1yA1 PHE 137 HB2 0.11 0.01 0.08 -0.04 3.15 3.30 3m1yA1 PHE 137 HB3 0.14 -0.07 0.12 -0.04 3.06 3.21 3m1yA1 PHE 137 HD2 0.09 -0.02 0.02 -0.04 7.28 7.33 3m1yA1 PHE 137 HE2 -0.15 0.03 -0.00 -0.04 7.38 7.21 3m1yA1 PHE 137 HZ -0.05 0.03 0.01 -0.04 7.32 7.27 3m1yA1 SER 138 H 0.31 0.11 0.17 -0.55 8.46 8.50 3m1yA1 SER 138 HA -0.43 0.12 0.47 -0.75 4.49 3.89 3m1yA1 SER 138 HB2 -0.18 0.04 0.17 -0.04 3.95 3.94 3m1yA1 SER 138 HB3 0.11 -0.14 0.20 -0.04 3.93 4.06 3m1yA1 HIS 139 H 0.20 0.10 -0.28 -0.55 8.41 7.88 3m1yA1 HIS 139 HA 0.01 0.21 0.94 -0.75 4.63 5.03 3m1yA1 HIS 139 HB2 0.03 0.01 0.05 -0.04 3.26 3.31 3m1yA1 HIS 139 HB3 0.03 0.04 0.16 -0.04 3.20 3.39 3m1yA1 HIS 139 HD2 0.04 -0.09 -0.04 -0.04 6.97 6.84 3m1yA1 HIS 139 HE1 -0.00 0.04 -0.04 -0.04 7.75 7.71 3m1yA1 SER 140 H 0.04 0.39 -0.38 -0.55 8.46 7.96 3m1yA1 SER 140 HA 0.08 0.04 0.31 -0.75 4.49 4.17 3m1yA1 SER 140 HB2 -0.02 0.06 -0.21 -0.04 3.95 3.75 3m1yA1 SER 140 HB3 -0.00 0.04 -0.20 -0.04 3.93 3.73 3m1yA1 LYS 141 H -0.01 0.08 -0.34 -0.55 8.42 7.60 3m1yA1 LYS 141 HA -0.06 0.11 0.43 -0.75 4.32 4.04 3m1yA1 LYS 141 HB2 0.09 0.01 0.01 -0.04 1.87 1.93 3m1yA1 LYS 141 HB3 0.36 0.09 -0.12 -0.04 1.79 2.09 3m1yA1 LYS 141 HG2 0.27 -0.02 -0.12 -0.04 1.46 1.55 3m1yA1 LYS 141 HG3 0.00 -0.06 -0.14 -0.04 1.46 1.22 3m1yA1 LYS 141 HD2 -0.01 0.15 -0.16 -0.04 1.69 1.63 3m1yA1 LYS 141 HD3 0.14 0.07 -0.12 -0.04 1.68 1.73 3m1yA1 LYS 141 HE2 0.17 0.07 -0.17 -0.04 2.99 3.02 3m1yA1 LYS 141 HE3 0.01 -0.08 -0.15 -0.04 2.99 2.74 3m1yA1 GLY 142 H 0.12 -0.01 -0.14 -0.55 8.43 7.84 3m1yA1 GLY 142 HA2 0.30 0.14 0.31 -0.51 4.01 4.26 3m1yA1 GLY 142 HA3 0.26 0.04 0.32 -0.51 4.01 4.12 3m1yA1 GLU 143 H 0.08 0.30 -0.28 -0.55 8.60 8.16 3m1yA1 GLU 143 HA -0.01 0.01 0.24 -0.75 4.29 3.77 3m1yA1 GLU 143 HB2 0.01 0.15 0.08 -0.04 2.09 2.29 3m1yA1 GLU 143 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 3m1yA1 GLU 143 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 3m1yA1 GLU 143 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 3m1yA1 LEU 145 HA 0.26 -0.12 0.26 -0.75 4.35 4.00 3m1yA1 LEU 145 HB2 0.33 -0.01 -0.00 -0.04 1.64 1.92 3m1yA1 LEU 145 HB3 0.21 0.16 0.03 -0.04 1.64 1.99 3m1yA1 LEU 145 HG 0.12 0.03 -0.23 -0.04 1.64 1.52 3m1yA1 LEU 145 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 3m1yA1 LEU 145 HD23 0.10 -0.00 -0.23 -0.04 0.89 0.72 3m1yA1 LEU 146 H -0.05 0.60 -0.73 -0.55 8.37 7.65 3m1yA1 LEU 146 HA -0.10 0.02 0.44 -0.75 4.35 3.95 3m1yA1 LEU 146 HB2 -0.12 0.19 0.20 -0.04 1.64 1.86 3m1yA1 LEU 146 HB3 -0.11 -0.09 -0.00 -0.04 1.64 1.39 3m1yA1 LEU 146 HG -0.23 -0.08 0.01 -0.04 1.64 1.29 3m1yA1 LEU 146 HD13 -0.40 -0.01 -0.01 -0.04 0.93 0.47 3m1yA1 LEU 146 HD23 -0.55 0.09 -0.06 -0.04 0.89 0.32 3m1yA1 VAL 147 H -0.05 0.62 0.26 -0.55 8.24 8.52 3m1yA1 VAL 147 HA -0.04 0.01 0.40 -0.75 4.13 3.75 3m1yA1 VAL 147 HB -0.11 -0.00 -0.07 -0.04 2.12 1.90 3m1yA1 VAL 147 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.67 3m1yA1 VAL 147 HG23 -0.06 0.08 0.05 -0.04 0.95 0.97 3m1yA1 LEU 148 H -0.00 0.19 -0.26 -0.55 8.37 7.76 3m1yA1 LEU 148 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 3m1yA1 LEU 148 HB2 0.10 0.10 0.07 -0.04 1.64 1.88 3m1yA1 LEU 148 HB3 0.07 0.05 -0.11 -0.04 1.64 1.61 3m1yA1 LEU 148 HG 0.13 -0.00 -0.06 -0.04 1.64 1.67 3m1yA1 LEU 148 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.64 3m1yA1 LEU 148 HD23 0.35 0.01 -0.10 -0.04 0.89 1.11 3m1yA1 GLN 149 H 0.01 0.69 -0.16 -0.55 8.47 8.46 3m1yA1 GLN 149 HA 0.01 -0.01 0.43 -0.75 4.36 4.04 3m1yA1 GLN 149 HB2 -0.01 0.03 0.17 -0.04 2.15 2.29 3m1yA1 GLN 149 HB3 -0.00 0.12 0.10 -0.04 2.02 2.20 3m1yA1 GLN 149 HG2 0.02 -0.00 -0.06 -0.04 2.40 2.31 3m1yA1 GLN 149 HG3 0.03 0.19 0.04 -0.04 2.39 2.60 3m1yA1 GLN 149 HE21 0.07 0.31 0.04 -0.04 6.97 7.35 3m1yA1 GLN 149 HE22 0.04 -0.02 -0.13 -0.04 7.69 7.53 3m1yA1 ARG 150 H -0.01 0.57 -0.15 -0.55 8.46 8.32 3m1yA1 ARG 150 HA -0.01 0.02 0.51 -0.75 4.34 4.11 3m1yA1 ARG 150 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 3m1yA1 ARG 150 HB3 -0.02 0.13 0.18 -0.04 1.80 2.04 3m1yA1 ARG 150 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.54 3m1yA1 ARG 150 HG3 -0.01 0.01 -0.20 -0.04 1.67 1.44 3m1yA1 ARG 150 HD2 -0.01 0.04 0.17 -0.04 3.22 3.39 3m1yA1 ARG 150 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.16 3m1yA1 LEU 151 H -0.00 0.46 -0.16 -0.55 8.37 8.12 3m1yA1 LEU 151 HA 0.01 0.02 0.47 -0.75 4.35 4.09 3m1yA1 LEU 151 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 3m1yA1 LEU 151 HB3 0.02 0.02 0.18 -0.04 1.64 1.82 3m1yA1 LEU 151 HG 0.03 0.04 -0.28 -0.04 1.64 1.40 3m1yA1 LEU 151 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3m1yA1 LEU 151 HD23 0.04 -0.03 -0.07 -0.04 0.89 0.79 3m1yA1 LEU 152 H 0.02 0.80 0.06 -0.55 8.37 8.70 3m1yA1 LEU 152 HA 0.02 0.06 0.57 -0.75 4.35 4.25 3m1yA1 LEU 152 HB2 0.02 0.05 -0.05 -0.04 1.64 1.62 3m1yA1 LEU 152 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 3m1yA1 LEU 152 HG 0.05 -0.04 -0.01 -0.04 1.64 1.59 3m1yA1 LEU 152 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 3m1yA1 LEU 152 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 3m1yA1 ASN 153 H 0.00 0.13 -0.61 -0.55 8.53 7.51 3m1yA1 ASN 153 HA -0.00 0.06 0.33 -0.75 4.76 4.39 3m1yA1 ASN 153 HB2 -0.00 0.02 -0.17 -0.04 2.88 2.69 3m1yA1 ASN 153 HB3 -0.00 0.16 0.15 -0.04 2.79 3.05 3m1yA1 ASN 153 HD21 -0.01 -0.09 0.04 -0.04 7.03 6.93 3m1yA1 ASN 153 HD22 -0.01 0.03 0.10 -0.04 7.74 7.82 3m1yA1 ILE 154 H -0.00 0.47 0.14 -0.55 8.25 8.31 3m1yA1 ILE 154 HA -0.02 0.13 0.84 -0.75 4.18 4.37 3m1yA1 ILE 154 HB 0.00 -0.09 -0.04 -0.04 1.89 1.73 3m1yA1 ILE 154 HG12 -0.02 0.14 -0.19 -0.04 1.49 1.38 3m1yA1 ILE 154 HG13 -0.00 -0.02 -0.71 -0.04 1.21 0.44 3m1yA1 ILE 154 HG23 -0.02 0.05 -0.09 -0.04 0.93 0.82 3m1yA1 ILE 154 HD13 -0.01 -0.04 -0.34 -0.04 0.88 0.46 3m1yA1 SER 155 H -0.02 0.13 0.11 -0.55 8.46 8.13 3m1yA1 SER 155 HA -0.01 0.19 0.56 -0.75 4.49 4.47 3m1yA1 SER 155 HB2 -0.02 -0.12 0.17 -0.04 3.95 3.94 3m1yA1 SER 155 HB3 -0.02 0.09 0.09 -0.04 3.93 4.04 3m1yA1 LYS 156 H 0.00 0.12 0.16 -0.55 8.42 8.15 3m1yA1 LYS 156 HA 0.04 0.31 0.46 -0.75 4.32 4.38 3m1yA1 LYS 156 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 3m1yA1 LYS 156 HB3 0.01 -0.12 0.09 -0.04 1.79 1.73 3m1yA1 LYS 156 HG2 0.05 -0.02 -0.42 -0.04 1.46 1.02 3m1yA1 LYS 156 HG3 0.07 0.16 -0.63 -0.04 1.46 1.02 3m1yA1 LYS 156 HD2 0.08 -0.05 -0.02 -0.04 1.69 1.66 3m1yA1 LYS 156 HD3 0.04 -0.08 -0.06 -0.04 1.68 1.53 3m1yA1 LYS 156 HE2 0.05 0.09 0.03 -0.04 2.99 3.12 3m1yA1 LYS 156 HE3 0.05 -0.06 0.06 -0.04 2.99 3.00 3m1yA1 THR 157 H -0.04 0.01 -0.10 -0.55 8.28 7.60 3m1yA1 THR 157 HA -0.21 0.09 0.35 -0.75 4.39 3.87 3m1yA1 THR 157 HB -0.09 -0.04 0.02 -0.04 4.32 4.17 3m1yA1 THR 157 HG23 -0.23 0.02 -0.04 -0.04 1.22 0.93 3m1yA1 ASN 158 H -0.02 0.09 -0.61 -0.55 8.53 7.44 3m1yA1 ASN 158 HA -0.01 0.20 0.81 -0.75 4.76 5.01 3m1yA1 ASN 158 HB2 -0.04 -0.04 0.14 -0.04 2.88 2.90 3m1yA1 ASN 158 HB3 -0.08 0.08 0.28 -0.04 2.79 3.03 3m1yA1 ASN 158 HD21 -0.05 -0.06 -0.08 -0.04 7.03 6.80 3m1yA1 ASN 158 HD22 -0.06 0.10 -0.06 -0.04 7.74 7.69 3m1yA1 THR 159 H 0.05 0.40 -0.28 -0.55 8.28 7.90 3m1yA1 THR 159 HA 0.05 0.28 1.18 -0.75 4.39 5.14 3m1yA1 THR 159 HB 0.04 0.04 0.29 -0.04 4.32 4.65 3m1yA1 THR 159 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.97 3m1yA1 LEU 160 H 0.05 0.86 0.54 -0.55 8.37 9.27 3m1yA1 LEU 160 HA -0.05 0.18 1.07 -0.75 4.35 4.79 3m1yA1 LEU 160 HB2 0.07 0.04 -0.02 -0.04 1.64 1.68 3m1yA1 LEU 160 HB3 -0.04 -0.03 0.14 -0.04 1.64 1.67 3m1yA1 LEU 160 HG -0.12 -0.01 0.01 -0.04 1.64 1.47 3m1yA1 LEU 160 HD13 -0.15 0.01 -0.07 -0.04 0.93 0.68 3m1yA1 LEU 160 HD23 -0.31 -0.02 -0.36 -0.04 0.89 0.16 3m1yA1 VAL 161 H -0.16 0.63 0.35 -0.55 8.24 8.52 3m1yA1 VAL 161 HA -0.20 0.21 1.03 -0.75 4.13 4.41 3m1yA1 VAL 161 HB -0.12 0.09 0.06 -0.04 2.12 2.11 3m1yA1 VAL 161 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.89 3m1yA1 VAL 161 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.67 3m1yA1 VAL 162 H -0.18 0.55 0.35 -0.55 8.24 8.41 3m1yA1 VAL 162 HA 0.03 0.29 1.11 -0.75 4.13 4.82 3m1yA1 VAL 162 HB -0.27 -0.07 0.17 -0.04 2.12 1.90 3m1yA1 VAL 162 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 3m1yA1 VAL 162 HG23 -0.35 0.01 -0.23 -0.04 0.95 0.34 3m1yA1 GLY 163 H 0.20 0.68 0.39 -0.55 8.43 9.15 3m1yA1 GLY 163 HA2 0.10 0.05 0.77 -0.51 4.01 4.42 3m1yA1 GLY 163 HA3 0.08 -0.01 0.33 -0.51 4.01 3.89 3m1yA1 ASP 164 H 0.05 -0.07 0.20 -0.55 8.40 8.03 3m1yA1 ASP 164 HA 0.04 0.20 1.03 -0.75 4.63 5.15 3m1yA1 ASP 164 HB2 0.04 0.16 0.02 -0.04 2.71 2.90 3m1yA1 ASP 164 HB3 0.14 0.17 -0.11 -0.04 2.70 2.86 3m1yA1 GLY 165 H -0.02 -0.03 0.18 -0.55 8.43 8.01 3m1yA1 GLY 165 HA2 -0.04 0.23 1.05 -0.51 4.01 4.74 3m1yA1 GLY 165 HA3 -0.02 0.02 0.36 -0.51 4.01 3.86 3m1yA1 ALA 166 H -0.05 0.20 0.17 -0.55 8.40 8.18 3m1yA1 ALA 166 HA -0.14 0.12 0.32 -0.75 4.34 3.89 3m1yA1 ALA 166 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 3m1yA1 ASN 167 H -0.08 0.00 -0.24 -0.55 8.53 7.67 3m1yA1 ASN 167 HA -0.18 0.16 0.41 -0.75 4.76 4.40 3m1yA1 ASN 167 HB2 -0.17 0.04 -0.03 -0.04 2.88 2.68 3m1yA1 ASN 167 HB3 -0.22 0.03 0.11 -0.04 2.79 2.67 3m1yA1 ASN 167 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 3m1yA1 ASN 167 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 3m1yA1 ASP 168 H -0.14 0.42 -0.42 -0.55 8.40 7.71 3m1yA1 ASP 168 HA -0.04 0.09 0.48 -0.75 4.63 4.40 3m1yA1 ASP 168 HB2 -0.24 0.13 -0.03 -0.04 2.71 2.53 3m1yA1 ASP 168 HB3 -0.03 0.12 0.01 -0.04 2.70 2.75 3m1yA1 LEU 169 H -0.23 0.36 -0.34 -0.55 8.37 7.61 3m1yA1 LEU 169 HA -0.32 0.10 0.32 -0.75 4.35 3.70 3m1yA1 LEU 169 HB2 -0.18 0.03 0.10 -0.04 1.64 1.54 3m1yA1 LEU 169 HB3 -0.19 -0.00 -0.07 -0.04 1.64 1.33 3m1yA1 LEU 169 HG -0.32 -0.09 -0.00 -0.04 1.64 1.19 3m1yA1 LEU 169 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 3m1yA1 LEU 169 HD23 -0.60 0.04 -0.08 -0.04 0.89 0.20 3m1yA1 SER 170 H -0.10 0.16 -0.24 -0.55 8.46 7.74 3m1yA1 SER 170 HA 0.04 0.08 0.23 -0.75 4.49 4.08 3m1yA1 SER 170 HB2 0.15 -0.01 0.17 -0.04 3.95 4.22 3m1yA1 SER 170 HB3 -0.05 0.04 0.15 -0.04 3.93 4.04 3m1yA1 PHE 172 HA -0.03 -0.08 0.19 -0.75 4.62 3.94 3m1yA1 PHE 172 HB2 -0.08 -0.02 0.11 -0.04 3.15 3.12 3m1yA1 PHE 172 HB3 -0.04 0.04 -0.16 -0.04 3.06 2.86 3m1yA1 PHE 172 HD2 -0.00 0.07 -0.16 -0.04 7.28 7.15 3m1yA1 PHE 172 HE2 0.00 0.01 -0.33 -0.04 7.38 7.02 3m1yA1 PHE 172 HZ 0.00 -0.04 -0.56 -0.04 7.32 6.68 3m1yA1 LYS 173 H -0.01 0.44 -0.57 -0.55 8.42 7.72 3m1yA1 LYS 173 HA -0.06 0.04 0.37 -0.75 4.32 3.92 3m1yA1 LYS 173 HB2 -0.57 0.09 0.08 -0.04 1.87 1.43 3m1yA1 LYS 173 HB3 -0.38 -0.07 -0.01 -0.04 1.79 1.29 3m1yA1 LYS 173 HG2 -0.04 -0.03 -0.00 -0.04 1.46 1.35 3m1yA1 LYS 173 HG3 -0.06 0.22 -0.03 -0.04 1.46 1.55 3m1yA1 LYS 173 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 3m1yA1 LYS 173 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 3m1yA1 LYS 173 HE2 0.02 -0.03 -0.12 -0.04 2.99 2.82 3m1yA1 LYS 173 HE3 0.04 -0.07 -0.05 -0.04 2.99 2.88 3m1yA1 HIS 174 H -0.16 0.17 -0.12 -0.55 8.41 7.75 3m1yA1 HIS 174 HA 0.03 0.20 0.90 -0.75 4.63 5.01 3m1yA1 HIS 174 HB2 0.05 0.03 0.00 -0.04 3.26 3.30 3m1yA1 HIS 174 HB3 0.03 -0.06 0.11 -0.04 3.20 3.24 3m1yA1 HIS 174 HD2 0.07 0.09 0.06 -0.04 6.97 7.15 3m1yA1 HIS 174 HE1 0.03 -0.06 -0.07 -0.04 7.75 7.61 3m1yA1 ALA 175 H -0.00 0.50 -0.41 -0.55 8.40 7.94 3m1yA1 ALA 175 HA 0.04 0.20 0.97 -0.75 4.34 4.79 3m1yA1 ALA 175 HB3 -0.07 0.02 -0.17 -0.04 1.41 1.15 3m1yA1 HIS 176 H 0.09 0.46 0.29 -0.55 8.41 8.71 3m1yA1 HIS 176 HA -0.04 0.04 0.61 -0.75 4.63 4.49 3m1yA1 HIS 176 HB2 -0.01 -0.08 0.06 -0.04 3.26 3.19 3m1yA1 HIS 176 HB3 -0.02 0.12 0.25 -0.04 3.20 3.51 3m1yA1 HIS 176 HD2 0.00 0.09 0.05 -0.04 6.97 7.07 3m1yA1 HIS 176 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.66 3m1yA1 ILE 177 H -0.02 0.42 0.29 -0.55 8.25 8.40 3m1yA1 ILE 177 HA -0.21 0.11 0.86 -0.75 4.18 4.19 3m1yA1 ILE 177 HB -0.05 -0.02 0.25 -0.04 1.89 2.03 3m1yA1 ILE 177 HG12 -0.11 0.00 -0.02 -0.04 1.49 1.32 3m1yA1 ILE 177 HG13 -0.12 -0.04 -0.12 -0.04 1.21 0.90 3m1yA1 ILE 177 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3m1yA1 ILE 177 HD13 0.06 0.02 -0.03 -0.04 0.88 0.89 3m1yA1 LYS 178 H -0.26 0.18 0.18 -0.55 8.42 7.96 3m1yA1 LYS 178 HA -0.51 0.22 1.01 -0.75 4.32 4.29 3m1yA1 LYS 178 HB2 -0.65 -0.22 0.24 -0.04 1.87 1.20 3m1yA1 LYS 178 HB3 -2.55 0.01 -0.02 -0.04 1.79 -0.82 3m1yA1 LYS 178 HG2 -0.60 0.04 -0.18 -0.04 1.46 0.68 3m1yA1 LYS 178 HG3 -0.36 -0.02 -0.51 -0.04 1.46 0.53 3m1yA1 LYS 178 HD2 -0.25 0.07 0.01 -0.04 1.69 1.48 3m1yA1 LYS 178 HD3 -0.35 -0.09 -0.06 -0.04 1.68 1.13 3m1yA1 LYS 178 HE2 -0.10 0.37 0.05 -0.04 2.99 3.27 3m1yA1 LYS 178 HE3 -0.11 -0.01 -0.03 -0.04 2.99 2.81 3m1yA1 ILE 179 H -0.13 0.90 0.39 -0.55 8.25 8.86 3m1yA1 ILE 179 HA 0.05 0.29 1.16 -0.75 4.18 4.92 3m1yA1 ILE 179 HB -0.00 -0.06 0.21 -0.04 1.89 1.99 3m1yA1 ILE 179 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.27 3m1yA1 ILE 179 HG13 -0.06 0.01 -0.08 -0.04 1.21 1.04 3m1yA1 ILE 179 HG23 0.09 -0.02 -0.23 -0.04 0.93 0.73 3m1yA1 ILE 179 HD13 0.06 0.02 -0.17 -0.04 0.88 0.74 3m1yA1 ALA 180 H 0.16 0.75 0.38 -0.55 8.40 9.14 3m1yA1 ALA 180 HA 0.22 0.22 0.81 -0.75 4.34 4.83 3m1yA1 ALA 180 HB3 0.15 -0.01 0.01 -0.04 1.41 1.52 3m1yA1 PHE 181 H 0.22 0.60 0.19 -0.55 8.34 8.80 3m1yA1 PHE 181 HA -0.04 0.08 0.81 -0.75 4.62 4.72 3m1yA1 PHE 181 HB2 -0.02 -0.01 -0.03 -0.04 3.15 3.04 3m1yA1 PHE 181 HB3 -0.04 -0.01 0.04 -0.04 3.06 3.01 3m1yA1 PHE 181 HD2 -0.18 0.03 -0.06 -0.04 7.28 7.04 3m1yA1 PHE 181 HE2 -1.03 0.01 -0.29 -0.04 7.38 6.03 3m1yA1 PHE 181 HZ -0.65 -0.16 -0.28 -0.04 7.32 6.19 3m1yA1 ASN 182 H -0.31 1.01 0.40 -0.55 8.53 9.09 3m1yA1 ASN 182 HA -0.21 -0.02 0.33 -0.75 4.76 4.11 3m1yA1 ASN 182 HB2 -0.55 0.13 -0.15 -0.04 2.88 2.27 3m1yA1 ASN 182 HB3 -0.25 -0.05 0.12 -0.04 2.79 2.57 3m1yA1 ASN 182 HD21 -1.30 0.09 -0.57 -0.04 7.03 5.21 3m1yA1 ASN 182 HD22 -2.77 0.04 -0.34 -0.04 7.74 4.63 3m1yA1 ALA 183 H -0.05 0.02 -0.49 -0.55 8.40 7.33 3m1yA1 ALA 183 HA -0.02 0.25 0.65 -0.75 4.34 4.47 3m1yA1 ALA 183 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.31 3m1yA1 LYS 184 H -0.02 0.52 0.31 -0.55 8.42 8.67 3m1yA1 LYS 184 HA -0.01 0.14 0.57 -0.75 4.32 4.27 3m1yA1 LYS 184 HB2 -0.03 -0.11 0.18 -0.04 1.87 1.87 3m1yA1 LYS 184 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 3m1yA1 LYS 184 HG2 -0.00 -0.10 0.12 -0.04 1.46 1.44 3m1yA1 LYS 184 HG3 0.00 0.07 0.10 -0.04 1.46 1.58 3m1yA1 LYS 184 HD2 -0.01 0.04 0.07 -0.04 1.69 1.75 3m1yA1 LYS 184 HD3 -0.01 -0.03 0.19 -0.04 1.68 1.79 3m1yA1 LYS 184 HE2 0.02 -0.11 0.01 -0.04 2.99 2.86 3m1yA1 LYS 184 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 3m1yA1 GLU 185 H -0.00 0.18 0.15 -0.55 8.60 8.38 3m1yA1 GLU 185 HA 0.01 0.12 0.31 -0.75 4.29 3.98 3m1yA1 GLU 185 HB2 0.00 -0.07 0.14 -0.04 2.09 2.12 3m1yA1 GLU 185 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 3m1yA1 GLU 185 HG2 0.00 -0.01 0.11 -0.04 2.34 2.40 3m1yA1 GLU 185 HG3 0.00 0.03 0.04 -0.04 2.34 2.38 3m1yA1 VAL 186 H -0.00 0.04 -0.18 -0.55 8.24 7.54 3m1yA1 VAL 186 HA 0.05 0.13 0.29 -0.75 4.13 3.85 3m1yA1 VAL 186 HB -0.05 -0.06 -0.05 -0.04 2.12 1.91 3m1yA1 VAL 186 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.93 3m1yA1 VAL 186 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 3m1yA1 LEU 187 H -0.06 0.10 -0.38 -0.55 8.37 7.48 3m1yA1 LEU 187 HA -0.25 0.14 0.34 -0.75 4.35 3.82 3m1yA1 LEU 187 HB2 -0.19 -0.18 -0.30 -0.04 1.64 0.94 3m1yA1 LEU 187 HB3 -0.11 0.07 -0.14 -0.04 1.64 1.42 3m1yA1 LEU 187 HG -0.32 -0.07 -0.36 -0.04 1.64 0.85 3m1yA1 LEU 187 HD13 -0.09 0.02 -0.31 -0.04 0.93 0.50 3m1yA1 LEU 187 HD23 -1.28 0.02 -0.23 -0.04 0.89 -0.65 3m1yA1 LYS 188 H 0.01 0.46 -0.19 -0.55 8.42 8.14 3m1yA1 LYS 188 HA 0.09 -0.00 0.28 -0.75 4.32 3.94 3m1yA1 LYS 188 HB2 0.03 0.08 0.01 -0.04 1.87 1.94 3m1yA1 LYS 188 HB3 0.03 -0.01 -0.07 -0.04 1.79 1.71 3m1yA1 LYS 188 HG2 0.02 -0.07 -0.10 -0.04 1.46 1.27 3m1yA1 LYS 188 HG3 0.01 0.10 -0.38 -0.04 1.46 1.14 3m1yA1 LYS 188 HD2 -0.01 0.18 -0.15 -0.04 1.69 1.66 3m1yA1 LYS 188 HD3 0.00 -0.08 -0.19 -0.04 1.68 1.36 3m1yA1 LYS 188 HE2 0.01 0.03 -0.09 -0.04 2.99 2.90 3m1yA1 LYS 188 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.82 3m1yA1 GLN 189 H 0.08 0.41 -0.38 -0.55 8.47 8.03 3m1yA1 GLN 189 HA 0.03 0.04 0.33 -0.75 4.36 4.00 3m1yA1 GLN 189 HB2 0.05 0.07 0.07 -0.04 2.15 2.30 3m1yA1 GLN 189 HB3 0.09 0.07 -0.03 -0.04 2.02 2.11 3m1yA1 GLN 189 HG2 -0.01 -0.07 -0.00 -0.04 2.40 2.28 3m1yA1 GLN 189 HG3 -0.06 0.03 0.08 -0.04 2.39 2.40 3m1yA1 GLN 189 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 3m1yA1 GLN 189 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 3m1yA1 HIS 190 H 0.28 0.39 -0.55 -0.55 8.41 7.98 3m1yA1 HIS 190 HA 0.07 0.17 0.88 -0.75 4.63 5.00 3m1yA1 HIS 190 HB2 0.18 0.01 -0.02 -0.04 3.26 3.40 3m1yA1 HIS 190 HB3 0.25 0.00 0.07 -0.04 3.20 3.48 3m1yA1 HIS 190 HD2 0.05 0.02 -0.03 -0.04 6.97 6.97 3m1yA1 HIS 190 HE1 0.00 -0.09 -0.05 -0.04 7.75 7.56 3m1yA1 ALA 191 H 0.23 0.31 -0.18 -0.55 8.40 8.20 3m1yA1 ALA 191 HA 0.06 0.07 0.49 -0.75 4.34 4.21 3m1yA1 ALA 191 HB3 0.20 0.00 0.02 -0.04 1.41 1.59 3m1yA1 THR 192 H -0.20 0.60 0.45 -0.55 8.28 8.57 3m1yA1 THR 192 HA -0.26 0.14 0.74 -0.75 4.39 4.25 3m1yA1 THR 192 HB -0.22 -0.12 0.28 -0.04 4.32 4.23 3m1yA1 THR 192 HG23 -0.55 -0.00 0.05 -0.04 1.22 0.68 3m1yA1 HIS 193 H -0.05 0.39 0.33 -0.55 8.41 8.53 3m1yA1 HIS 193 HA -0.01 0.12 0.61 -0.75 4.63 4.60 3m1yA1 HIS 193 HB2 -0.03 -0.05 -0.02 -0.04 3.26 3.11 3m1yA1 HIS 193 HB3 -0.01 0.01 -0.02 -0.04 3.20 3.14 3m1yA1 HIS 193 HD2 -0.02 -0.07 0.09 -0.04 6.97 6.92 3m1yA1 HIS 193 HE1 -0.08 -0.00 -0.04 -0.04 7.75 7.59 3m1yA1 CYS 194 H 0.09 0.22 0.16 -0.55 8.50 8.42 3m1yA1 CYS 194 HA 0.08 0.23 1.12 -0.75 4.58 5.26 3m1yA1 CYS 194 HB2 0.03 -0.01 0.10 -0.04 2.97 3.04 3m1yA1 CYS 194 HB3 0.02 -0.03 -0.02 -0.04 2.97 2.91 3m1yA1 ILE 195 H 0.04 0.75 0.34 -0.55 8.25 8.83 3m1yA1 ILE 195 HA 0.01 0.17 0.92 -0.75 4.18 4.54 3m1yA1 ILE 195 HB 0.16 -0.08 0.21 -0.04 1.89 2.14 3m1yA1 ILE 195 HG12 0.12 -0.02 -0.32 -0.04 1.49 1.22 3m1yA1 ILE 195 HG13 0.18 0.01 -0.15 -0.04 1.21 1.21 3m1yA1 ILE 195 HG23 0.08 -0.01 0.00 -0.04 0.93 0.96 3m1yA1 ILE 195 HD13 0.04 0.05 -0.20 -0.04 0.88 0.73 3m1yA1 ASN 196 H -0.04 0.23 0.08 -0.55 8.53 8.25 3m1yA1 ASN 196 HA -0.15 0.14 0.86 -0.75 4.76 4.84 3m1yA1 ASN 196 HB2 -0.04 0.03 0.06 -0.04 2.88 2.89 3m1yA1 ASN 196 HB3 -0.06 0.02 0.17 -0.04 2.79 2.88 3m1yA1 ASN 196 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.92 3m1yA1 ASN 196 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 3m1yA1 GLU 197 H -0.12 0.11 -0.18 -0.55 8.60 7.86 3m1yA1 GLU 197 HA -0.08 0.24 0.84 -0.75 4.29 4.54 3m1yA1 GLU 197 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.99 3m1yA1 GLU 197 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.96 3m1yA1 GLU 197 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 3m1yA1 GLU 197 HG3 0.00 0.02 -0.09 -0.04 2.34 2.23 3m1yA1 PRO 198 HA -0.32 0.15 0.38 -0.51 4.44 4.15 3m1yA1 PRO 198 HB2 0.32 -0.02 0.22 -0.04 2.28 2.76 3m1yA1 PRO 198 HB3 0.10 0.06 0.08 -0.04 2.02 2.22 3m1yA1 PRO 198 HG2 0.07 -0.00 0.04 -0.04 2.03 2.10 3m1yA1 PRO 198 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 3m1yA1 PRO 198 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 3m1yA1 PRO 198 HD3 -0.05 0.20 0.14 -0.04 3.65 3.90 3m1yA1 ASP 199 H 0.14 0.73 -0.16 -0.55 8.40 8.56 3m1yA1 ASP 199 HA 0.16 0.15 0.77 -0.75 4.63 4.96 3m1yA1 ASP 199 HB2 0.08 0.06 -0.24 -0.04 2.71 2.57 3m1yA1 ASP 199 HB3 0.07 -0.01 -0.00 -0.04 2.70 2.72 3m1yA1 LEU 200 H 0.04 0.69 0.16 -0.55 8.37 8.71 3m1yA1 LEU 200 HA -0.16 0.12 0.39 -0.75 4.35 3.94 3m1yA1 LEU 200 HB2 -0.10 -0.08 -0.24 -0.04 1.64 1.18 3m1yA1 LEU 200 HB3 -0.17 0.04 -0.10 -0.04 1.64 1.37 3m1yA1 LEU 200 HG -0.43 -0.05 -0.07 -0.04 1.64 1.04 3m1yA1 LEU 200 HD13 -0.20 0.03 -0.03 -0.04 0.93 0.69 3m1yA1 LEU 200 HD23 -0.86 0.05 -0.07 -0.04 0.89 -0.03 3m1yA1 ALA 201 H 0.02 0.07 -0.24 -0.55 8.40 7.71 3m1yA1 ALA 201 HA -0.01 0.14 0.37 -0.75 4.34 4.09 3m1yA1 ALA 201 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 3m1yA1 LEU 202 H 0.04 0.27 -0.44 -0.55 8.37 7.70 3m1yA1 LEU 202 HA 0.01 0.03 0.30 -0.75 4.35 3.93 3m1yA1 LEU 202 HB2 0.07 0.25 0.08 -0.04 1.64 2.00 3m1yA1 LEU 202 HB3 0.03 0.01 -0.00 -0.04 1.64 1.64 3m1yA1 LEU 202 HG 0.02 -0.02 0.04 -0.04 1.64 1.63 3m1yA1 LEU 202 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3m1yA1 LEU 202 HD23 0.04 -0.03 0.01 -0.04 0.89 0.87 3m1yA1 ILE 203 H 0.00 0.35 -0.80 -0.55 8.25 7.25 3m1yA1 ILE 203 HA -0.03 0.10 0.59 -0.75 4.18 4.09 3m1yA1 ILE 203 HB -0.02 0.22 0.06 -0.04 1.89 2.11 3m1yA1 ILE 203 HG12 0.01 -0.01 -0.09 -0.04 1.49 1.36 3m1yA1 ILE 203 HG13 0.05 -0.09 -0.14 -0.04 1.21 0.98 3m1yA1 ILE 203 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.69 3m1yA1 ILE 203 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 3m1yA1 LYS 204 H -0.02 0.58 -0.11 -0.55 8.42 8.32 3m1yA1 LYS 204 HA -0.04 0.10 0.30 -0.75 4.32 3.92 3m1yA1 LYS 204 HB2 -0.02 0.13 0.14 -0.04 1.87 2.08 3m1yA1 LYS 204 HB3 -0.02 -0.03 -0.09 -0.04 1.79 1.61 3m1yA1 LYS 204 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 3m1yA1 LYS 204 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.37 3m1yA1 LYS 204 HD2 -0.01 -0.06 -0.12 -0.04 1.69 1.45 3m1yA1 LYS 204 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 3m1yA1 LYS 204 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.92 3m1yA1 LYS 204 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.97 3m1yA1 PRO 205 HA -0.03 0.04 0.28 -0.51 4.44 4.23 3m1yA1 LEU 206 H -0.07 0.39 -1.04 -0.55 8.37 7.11 3m1yA1 LEU 206 HA -0.10 0.09 0.35 -0.75 4.35 3.93 3m1yA1 LEU 206 HB2 -0.11 0.20 0.05 -0.04 1.64 1.74 3m1yA1 LEU 206 HB3 -0.12 -0.06 0.00 -0.04 1.64 1.42 3m1yA1 LEU 206 HG -0.18 -0.07 -0.22 -0.04 1.64 1.13 3m1yA1 LEU 206 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.65 3m1yA1 LEU 206 HD23 -0.53 -0.00 -0.09 -0.04 0.89 0.22