============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 2 1.000 -4.414 39.535 -2.979 -99.200 -91.000 TRP 11 1.040 8.149 43.501 -23.134 -99.200 -91.000 TRP6 11 1.020 8.894 45.678 -23.656 -99.200 -91.000 PHE 39 1.000 17.458 48.117 -34.161 -99.200 -91.000 TYR 42 0.840 9.769 43.821 -29.994 -99.200 -91.000 PHE 43 1.000 5.028 50.857 -30.046 -99.200 -91.000 PHE 44 1.000 5.428 46.779 -19.772 -99.200 -91.000 HIS 59 0.900 -19.705 54.499 3.727 -99.200 -91.000 TRP 60 1.040 -16.407 55.169 -1.299 -99.200 -91.000 TRP6 60 1.020 -16.188 57.487 -1.663 -99.200 -91.000 TYR 63 0.840 -15.857 53.028 -14.044 -99.200 -91.000 HIS 68 0.900 -5.968 54.673 -22.794 -99.200 -91.000 PHE 70 1.000 -1.032 60.449 -25.030 -99.200 -91.000 TRP 83 1.040 10.062 59.132 -37.017 -99.200 -91.000 TRP6 83 1.020 10.276 57.027 -35.977 -99.200 -91.000 PHE 85 1.000 5.735 61.867 -28.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg1A1 GLU 11 HA -0.10 -0.09 0.22 -0.75 4.29 3.57 1sg1A1 GLU 11 HB2 -0.12 -0.03 0.11 -0.04 2.09 2.01 1sg1A1 GLU 11 HB3 -0.07 0.03 -0.01 -0.04 1.99 1.90 1sg1A1 GLU 11 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.25 1sg1A1 GLU 11 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 1sg1A1 PHE 12 H 0.04 0.05 0.06 -0.55 8.34 7.93 1sg1A1 PHE 12 HA -0.01 0.22 0.81 -0.75 4.62 4.89 1sg1A1 PHE 12 HB2 -0.01 -0.02 -0.02 -0.04 3.15 3.06 1sg1A1 PHE 12 HB3 -0.01 -0.06 0.04 -0.04 3.06 2.99 1sg1A1 PHE 12 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.22 1sg1A1 PHE 12 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1sg1A1 PHE 12 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1sg1A1 SER 13 H 0.21 0.25 0.06 -0.55 8.46 8.43 1sg1A1 SER 13 HA 0.05 0.13 0.81 -0.75 4.49 4.73 1sg1A1 SER 13 HB2 0.05 0.05 -0.10 -0.04 3.95 3.91 1sg1A1 SER 13 HB3 0.05 -0.04 -0.00 -0.04 3.93 3.90 1sg1A1 VAL 14 H 0.01 0.18 0.08 -0.55 8.24 7.96 1sg1A1 VAL 14 HA -0.02 0.10 0.38 -0.75 4.13 3.84 1sg1A1 VAL 14 HB -0.04 -0.04 0.12 -0.04 2.12 2.12 1sg1A1 VAL 14 HG13 -0.05 0.05 -0.11 -0.04 0.97 0.82 1sg1A1 VAL 14 HG23 -0.02 0.04 0.05 -0.04 0.95 0.97 1sg1A1 CYS 15 H -0.02 0.15 -0.23 -0.55 8.50 7.85 1sg1A1 CYS 15 HA -0.03 0.19 0.89 -0.75 4.58 4.87 1sg1A1 CYS 15 HB2 -0.04 0.08 -0.15 -0.04 2.97 2.81 1sg1A1 CYS 15 HB3 -0.04 0.04 -0.22 -0.04 2.97 2.71 1sg1A1 ASP 16 H -0.02 0.17 0.08 -0.55 8.40 8.09 1sg1A1 ASP 16 HA 0.00 0.07 0.57 -0.75 4.63 4.52 1sg1A1 ASP 16 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.70 1sg1A1 ASP 16 HB3 -0.00 0.07 0.04 -0.04 2.70 2.77 1sg1A1 SER 17 H -0.00 0.19 0.23 -0.55 8.46 8.33 1sg1A1 SER 17 HA -0.03 0.16 1.00 -0.75 4.49 4.86 1sg1A1 SER 17 HB2 -0.05 0.07 0.02 -0.04 3.95 3.94 1sg1A1 SER 17 HB3 -0.04 -0.06 -0.21 -0.04 3.93 3.57 1sg1A1 VAL 18 H -0.05 0.58 0.27 -0.55 8.24 8.48 1sg1A1 VAL 18 HA -0.02 0.14 0.81 -0.75 4.13 4.30 1sg1A1 VAL 18 HB -0.02 0.01 -0.21 -0.04 2.12 1.86 1sg1A1 VAL 18 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.72 1sg1A1 VAL 18 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.92 1sg1A1 SER 19 H -0.04 0.19 0.17 -0.55 8.46 8.23 1sg1A1 SER 19 HA -0.30 0.39 1.15 -0.75 4.49 4.98 1sg1A1 SER 19 HB2 0.01 -0.03 0.08 -0.04 3.95 3.96 1sg1A1 SER 19 HB3 -0.27 0.02 -0.01 -0.04 3.93 3.63 1sg1A1 VAL 20 H -0.54 0.71 0.36 -0.55 8.24 8.22 1sg1A1 VAL 20 HA -0.05 0.07 0.69 -0.75 4.13 4.09 1sg1A1 VAL 20 HB -0.02 0.10 -0.15 -0.04 2.12 2.01 1sg1A1 VAL 20 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.65 1sg1A1 VAL 20 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.85 1sg1A1 TRP 21 H 0.28 0.16 0.18 -0.55 7.97 8.04 1sg1A1 TRP 21 HA 0.17 0.13 0.71 -0.75 4.62 4.88 1sg1A1 TRP 21 HB2 0.09 -0.01 0.16 -0.04 3.23 3.43 1sg1A1 TRP 21 HB3 0.12 0.01 -0.05 -0.04 3.23 3.28 1sg1A1 TRP 21 HD1 0.11 0.01 -0.00 -0.04 7.22 7.29 1sg1A1 TRP 21 HE1 0.04 0.02 -0.04 -0.04 10.20 10.17 1sg1A1 TRP 21 HE3 0.21 -0.01 -0.20 -0.04 7.59 7.55 1sg1A1 TRP 21 HZ2 -0.12 0.02 -0.04 -0.04 7.44 7.26 1sg1A1 TRP 21 HZ3 0.12 0.02 -0.24 -0.04 7.13 6.99 1sg1A1 TRP 21 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.11 1sg1A1 VAL 22 H 0.46 0.62 0.37 -0.55 8.24 9.15 1sg1A1 VAL 22 HA 0.25 0.14 1.04 -0.75 4.13 4.81 1sg1A1 VAL 22 HB 0.25 0.07 0.19 -0.04 2.12 2.59 1sg1A1 VAL 22 HG13 0.13 -0.03 -0.06 -0.04 0.97 0.96 1sg1A1 VAL 22 HG23 0.07 0.05 -0.19 -0.04 0.95 0.83 1sg1A1 GLY 23 H 0.19 0.17 0.14 -0.55 8.43 8.38 1sg1A1 GLY 23 HA2 -0.05 0.53 1.02 -0.51 4.01 5.00 1sg1A1 GLY 23 HA3 -0.27 -0.01 0.32 -0.51 4.01 3.54 1sg1A1 ASP 24 H 0.10 0.02 0.07 -0.55 8.40 8.04 1sg1A1 ASP 24 HA 0.02 0.27 0.84 -0.75 4.63 5.00 1sg1A1 ASP 24 HB2 0.05 -0.02 -0.00 -0.04 2.71 2.70 1sg1A1 ASP 24 HB3 0.05 -0.03 0.06 -0.04 2.70 2.75 1sg1A1 LYS 25 H 0.11 0.08 -0.19 -0.55 8.42 7.87 1sg1A1 LYS 25 HA 0.03 -0.06 0.35 -0.75 4.32 3.88 1sg1A1 LYS 25 HB2 0.11 -0.06 -0.02 -0.04 1.87 1.86 1sg1A1 LYS 25 HB3 0.13 0.10 -0.02 -0.04 1.79 1.96 1sg1A1 LYS 25 HG2 -0.07 0.05 -0.42 -0.04 1.46 0.98 1sg1A1 LYS 25 HG3 -0.07 0.00 -0.08 -0.04 1.46 1.27 1sg1A1 LYS 25 HD2 -0.69 0.01 -0.18 -0.04 1.69 0.79 1sg1A1 LYS 25 HD3 -0.34 -0.01 -0.18 -0.04 1.68 1.10 1sg1A1 LYS 25 HE2 -0.12 -0.02 -0.08 -0.04 2.99 2.73 1sg1A1 LYS 25 HE3 -0.64 -0.01 -0.12 -0.04 2.99 2.18 1sg1A1 THR 26 H -0.00 0.03 0.21 -0.55 8.28 7.96 1sg1A1 THR 26 HA -0.00 0.29 0.91 -0.75 4.39 4.83 1sg1A1 THR 26 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1sg1A1 THR 26 HG23 0.00 0.07 0.01 -0.04 1.22 1.26 1sg1A1 THR 27 H -0.01 0.07 0.21 -0.55 8.28 8.00 1sg1A1 THR 27 HA -0.02 0.26 0.89 -0.75 4.39 4.76 1sg1A1 THR 27 HB -0.02 0.02 0.08 -0.04 4.32 4.36 1sg1A1 THR 27 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.17 1sg1A1 ALA 28 H -0.03 0.57 0.37 -0.55 8.40 8.77 1sg1A1 ALA 28 HA -0.05 0.07 0.55 -0.75 4.34 4.17 1sg1A1 ALA 28 HB3 -0.08 0.04 -0.20 -0.04 1.41 1.13 1sg1A1 THR 29 H -0.04 0.25 0.19 -0.55 8.28 8.13 1sg1A1 THR 29 HA -0.01 0.23 0.79 -0.75 4.39 4.65 1sg1A1 THR 29 HB -0.03 -0.00 0.11 -0.04 4.32 4.35 1sg1A1 THR 29 HG23 0.00 0.05 -0.19 -0.04 1.22 1.04 1sg1A1 ASP 30 H 0.02 0.64 0.28 -0.55 8.40 8.78 1sg1A1 ASP 30 HA 0.08 0.19 0.80 -0.75 4.63 4.95 1sg1A1 ASP 30 HB2 0.05 0.05 0.05 -0.04 2.71 2.81 1sg1A1 ASP 30 HB3 0.02 0.17 0.06 -0.04 2.70 2.91 1sg1A1 ILE 31 H 0.07 0.57 0.32 -0.55 8.25 8.67 1sg1A1 ILE 31 HA -0.03 0.09 0.37 -0.75 4.18 3.87 1sg1A1 ILE 31 HB -0.15 0.10 0.13 -0.04 1.89 1.93 1sg1A1 ILE 31 HG12 -0.36 0.02 0.05 -0.04 1.49 1.16 1sg1A1 ILE 31 HG13 -1.25 0.01 0.06 -0.04 1.21 -0.01 1sg1A1 ILE 31 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.87 1sg1A1 ILE 31 HD13 -0.50 -0.00 -0.02 -0.04 0.88 0.32 1sg1A1 LYS 32 H 0.01 -0.04 -0.51 -0.55 8.42 7.33 1sg1A1 LYS 32 HA -0.02 0.23 0.76 -0.75 4.32 4.53 1sg1A1 LYS 32 HB2 0.00 -0.06 -0.04 -0.04 1.87 1.73 1sg1A1 LYS 32 HB3 -0.00 0.06 0.11 -0.04 1.79 1.91 1sg1A1 LYS 32 HG2 -0.01 -0.12 -0.15 -0.04 1.46 1.14 1sg1A1 LYS 32 HG3 0.01 0.02 -0.03 -0.04 1.46 1.41 1sg1A1 LYS 32 HD2 -0.02 0.08 -0.02 -0.04 1.69 1.69 1sg1A1 LYS 32 HD3 -0.02 -0.00 -0.09 -0.04 1.68 1.53 1sg1A1 LYS 32 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1sg1A1 LYS 32 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1sg1A1 GLY 33 H 0.02 0.59 -0.18 -0.55 8.43 8.32 1sg1A1 GLY 33 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 1sg1A1 GLY 33 HA3 0.01 0.12 0.49 -0.51 4.01 4.12 1sg1A1 LYS 34 H 0.01 -0.07 -0.09 -0.55 8.42 7.72 1sg1A1 LYS 34 HA 0.00 0.21 0.77 -0.75 4.32 4.54 1sg1A1 LYS 34 HB2 0.00 0.04 -0.08 -0.04 1.87 1.80 1sg1A1 LYS 34 HB3 0.01 -0.13 0.03 -0.04 1.79 1.66 1sg1A1 LYS 34 HG2 -0.00 -0.04 -0.16 -0.04 1.46 1.22 1sg1A1 LYS 34 HG3 -0.00 0.16 -0.10 -0.04 1.46 1.48 1sg1A1 LYS 34 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.66 1sg1A1 LYS 34 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1sg1A1 LYS 34 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1sg1A1 LYS 34 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 1sg1A1 GLU 35 H -0.00 0.18 0.18 -0.55 8.60 8.41 1sg1A1 GLU 35 HA -0.01 0.10 0.56 -0.75 4.29 4.19 1sg1A1 GLU 35 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 1sg1A1 GLU 35 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.06 1sg1A1 GLU 35 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1sg1A1 GLU 35 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.24 1sg1A1 VAL 36 H -0.01 0.74 0.45 -0.55 8.24 8.87 1sg1A1 VAL 36 HA -0.02 0.11 0.82 -0.75 4.13 4.29 1sg1A1 VAL 36 HB -0.01 -0.01 -0.36 -0.04 2.12 1.70 1sg1A1 VAL 36 HG13 -0.01 0.05 -0.30 -0.04 0.97 0.66 1sg1A1 VAL 36 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.86 1sg1A1 MET 37 H -0.03 0.09 0.03 -0.55 8.47 8.01 1sg1A1 MET 37 HA -0.02 0.27 0.90 -0.75 4.52 4.92 1sg1A1 MET 37 HB2 -0.03 0.06 0.04 -0.04 2.15 2.18 1sg1A1 MET 37 HB3 -0.03 0.07 -0.03 -0.04 2.03 2.01 1sg1A1 MET 37 HG2 -0.02 0.03 -0.08 -0.04 2.63 2.52 1sg1A1 MET 37 HG3 -0.02 -0.11 -0.10 -0.04 2.56 2.29 1sg1A1 MET 37 HE3 -0.02 -0.03 0.09 -0.04 2.10 2.10 1sg1A1 VAL 38 H -0.02 0.80 0.28 -0.55 8.24 8.76 1sg1A1 VAL 38 HA -0.03 0.08 1.00 -0.75 4.13 4.43 1sg1A1 VAL 38 HB 0.01 0.17 -0.14 -0.04 2.12 2.12 1sg1A1 VAL 38 HG13 0.10 0.04 -0.17 -0.04 0.97 0.90 1sg1A1 VAL 38 HG23 -0.05 -0.02 -0.38 -0.04 0.95 0.45 1sg1A1 LEU 39 H -0.06 0.31 0.21 -0.55 8.37 8.29 1sg1A1 LEU 39 HA -0.03 -0.04 0.38 -0.75 4.35 3.91 1sg1A1 LEU 39 HB2 -0.09 0.05 0.04 -0.04 1.64 1.60 1sg1A1 LEU 39 HB3 -0.05 0.04 0.01 -0.04 1.64 1.60 1sg1A1 LEU 39 HG -0.12 -0.01 -0.06 -0.04 1.64 1.41 1sg1A1 LEU 39 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.81 1sg1A1 LEU 39 HD23 -0.13 -0.01 -0.32 -0.04 0.89 0.39 1sg1A1 GLY 40 H -0.02 0.02 0.19 -0.55 8.43 8.07 1sg1A1 GLY 40 HA2 -0.00 0.17 0.49 -0.51 4.01 4.16 1sg1A1 GLY 40 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.83 1sg1A1 GLU 41 H -0.01 0.05 0.11 -0.55 8.60 8.19 1sg1A1 GLU 41 HA 0.01 0.22 1.09 -0.75 4.29 4.86 1sg1A1 GLU 41 HB2 -0.01 -0.08 -0.01 -0.04 2.09 1.95 1sg1A1 GLU 41 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.93 1sg1A1 GLU 41 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.12 1sg1A1 GLU 41 HG3 -0.02 -0.04 -0.21 -0.04 2.34 2.03 1sg1A1 VAL 42 H 0.09 0.75 0.37 -0.55 8.24 8.89 1sg1A1 VAL 42 HA 0.04 0.10 0.73 -0.75 4.13 4.25 1sg1A1 VAL 42 HB 0.17 0.05 0.01 -0.04 2.12 2.31 1sg1A1 VAL 42 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.64 1sg1A1 VAL 42 HG23 0.23 0.00 -0.14 -0.04 0.95 1.00 1sg1A1 ASN 43 H 0.09 0.19 0.16 -0.55 8.53 8.43 1sg1A1 ASN 43 HA 0.07 0.50 0.90 -0.75 4.76 5.48 1sg1A1 ASN 43 HB2 0.02 -0.15 -0.13 -0.04 2.88 2.58 1sg1A1 ASN 43 HB3 0.02 0.03 -0.07 -0.04 2.79 2.73 1sg1A1 ASN 43 HD21 0.05 0.05 -0.03 -0.04 7.03 7.05 1sg1A1 ASN 43 HD22 0.03 0.01 0.02 -0.04 7.74 7.77 1sg1A1 ILE 44 H 0.18 0.27 0.32 -0.55 8.25 8.47 1sg1A1 ILE 44 HA 0.16 0.26 1.03 -0.75 4.18 4.88 1sg1A1 ILE 44 HB 0.27 -0.00 0.02 -0.04 1.89 2.14 1sg1A1 ILE 44 HG12 0.57 0.08 -0.11 -0.04 1.49 2.00 1sg1A1 ILE 44 HG13 0.08 0.02 -0.07 -0.04 1.21 1.19 1sg1A1 ILE 44 HG23 0.06 0.01 0.02 -0.04 0.93 0.97 1sg1A1 ILE 44 HD13 0.22 0.06 -0.48 -0.04 0.88 0.64 1sg1A1 ASN 45 H 0.10 -0.16 0.08 -0.55 8.53 8.00 1sg1A1 ASN 45 HA 0.05 0.16 0.50 -0.75 4.76 4.72 1sg1A1 ASN 45 HB2 0.08 -0.05 -0.08 -0.04 2.88 2.80 1sg1A1 ASN 45 HB3 0.04 0.03 0.18 -0.04 2.79 3.01 1sg1A1 ASN 45 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1sg1A1 ASN 45 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.71 1sg1A1 ASN 46 H 0.04 0.17 -0.02 -0.55 8.53 8.17 1sg1A1 ASN 46 HA 0.00 0.03 0.28 -0.75 4.76 4.32 1sg1A1 ASN 46 HB2 0.01 0.30 0.11 -0.04 2.88 3.26 1sg1A1 ASN 46 HB3 -0.00 0.00 0.21 -0.04 2.79 2.96 1sg1A1 ASN 46 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1sg1A1 ASN 46 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 1sg1A1 SER 47 H 0.01 -0.23 -0.13 -0.55 8.46 7.56 1sg1A1 SER 47 HA -0.15 0.21 0.74 -0.75 4.49 4.53 1sg1A1 SER 47 HB2 0.05 -0.19 0.05 -0.04 3.95 3.82 1sg1A1 SER 47 HB3 -0.28 0.10 -0.02 -0.04 3.93 3.69 1sg1A1 VAL 48 H -0.26 0.21 0.10 -0.55 8.24 7.74 1sg1A1 VAL 48 HA -0.11 0.46 1.26 -0.75 4.13 4.99 1sg1A1 VAL 48 HB -0.05 0.03 -0.12 -0.04 2.12 1.95 1sg1A1 VAL 48 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 1sg1A1 VAL 48 HG23 -0.11 -0.00 -0.02 -0.04 0.95 0.78 1sg1A1 PHE 49 H 0.17 0.71 0.45 -0.55 8.34 9.11 1sg1A1 PHE 49 HA 0.03 0.14 0.87 -0.75 4.62 4.90 1sg1A1 PHE 49 HB2 0.04 0.03 -0.03 -0.04 3.15 3.14 1sg1A1 PHE 49 HB3 0.05 0.02 0.14 -0.04 3.06 3.23 1sg1A1 PHE 49 HD2 0.03 0.05 -0.02 -0.04 7.28 7.30 1sg1A1 PHE 49 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 1sg1A1 PHE 49 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 1sg1A1 LYS 50 H 0.16 0.12 0.19 -0.55 8.42 8.33 1sg1A1 LYS 50 HA -0.04 0.17 0.79 -0.75 4.32 4.48 1sg1A1 LYS 50 HB2 -0.06 -0.08 0.11 -0.04 1.87 1.80 1sg1A1 LYS 50 HB3 -0.56 -0.04 -0.00 -0.04 1.79 1.15 1sg1A1 LYS 50 HG2 -0.25 0.21 0.18 -0.04 1.46 1.57 1sg1A1 LYS 50 HG3 -0.09 -0.06 0.04 -0.04 1.46 1.31 1sg1A1 LYS 50 HD2 -0.07 -0.10 0.02 -0.04 1.69 1.49 1sg1A1 LYS 50 HD3 -0.35 -0.08 0.03 -0.04 1.68 1.24 1sg1A1 LYS 50 HE2 -0.07 0.53 0.21 -0.04 2.99 3.62 1sg1A1 LYS 50 HE3 -0.04 -0.11 0.03 -0.04 2.99 2.83 1sg1A1 GLN 51 H -0.09 0.52 0.28 -0.55 8.47 8.63 1sg1A1 GLN 51 HA -0.10 0.05 0.77 -0.75 4.36 4.33 1sg1A1 GLN 51 HB2 0.09 0.16 0.16 -0.04 2.15 2.51 1sg1A1 GLN 51 HB3 -0.10 -0.01 -0.02 -0.04 2.02 1.85 1sg1A1 GLN 51 HG2 0.08 -0.03 -0.04 -0.04 2.40 2.37 1sg1A1 GLN 51 HG3 0.06 0.02 -0.13 -0.04 2.39 2.30 1sg1A1 GLN 51 HE21 0.06 0.08 0.07 -0.04 6.97 7.14 1sg1A1 GLN 51 HE22 0.08 0.44 -0.04 -0.04 7.69 8.13 1sg1A1 TYR 52 H -0.10 0.16 0.22 -0.55 8.29 8.02 1sg1A1 TYR 52 HA 0.08 0.35 1.03 -0.75 4.56 5.27 1sg1A1 TYR 52 HB2 -0.06 -0.01 0.08 -0.04 3.06 3.03 1sg1A1 TYR 52 HB3 0.23 -0.06 -0.07 -0.04 2.98 3.04 1sg1A1 TYR 52 HD2 0.05 0.01 -0.18 -0.04 7.15 6.99 1sg1A1 TYR 52 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 1sg1A1 PHE 53 H 0.54 0.50 0.34 -0.55 8.34 9.17 1sg1A1 PHE 53 HA 0.30 0.11 0.78 -0.75 4.62 5.06 1sg1A1 PHE 53 HB2 0.13 -0.04 0.08 -0.04 3.15 3.28 1sg1A1 PHE 53 HB3 0.11 0.02 -0.07 -0.04 3.06 3.08 1sg1A1 PHE 53 HD2 0.13 0.01 -0.12 -0.04 7.28 7.25 1sg1A1 PHE 53 HE2 0.10 0.05 -0.22 -0.04 7.38 7.27 1sg1A1 PHE 53 HZ 0.11 -0.07 -0.13 -0.04 7.32 7.18 1sg1A1 PHE 54 H 0.21 0.17 0.11 -0.55 8.34 8.28 1sg1A1 PHE 54 HA -0.66 0.11 0.74 -0.75 4.62 4.06 1sg1A1 PHE 54 HB2 -1.24 -0.03 0.06 -0.04 3.15 1.90 1sg1A1 PHE 54 HB3 -0.33 0.01 0.17 -0.04 3.06 2.87 1sg1A1 PHE 54 HD2 -1.22 -0.03 -0.10 -0.04 7.28 5.89 1sg1A1 PHE 54 HE2 -0.30 0.00 -0.13 -0.04 7.38 6.91 1sg1A1 PHE 54 HZ -0.17 -0.01 -0.09 -0.04 7.32 7.00 1sg1A1 GLU 55 H -0.56 0.67 0.39 -0.55 8.60 8.55 1sg1A1 GLU 55 HA -0.28 0.38 1.10 -0.75 4.29 4.73 1sg1A1 GLU 55 HB2 -0.15 0.01 0.09 -0.04 2.09 1.99 1sg1A1 GLU 55 HB3 -0.14 -0.04 -0.06 -0.04 1.99 1.71 1sg1A1 GLU 55 HG2 -0.06 0.13 -0.15 -0.04 2.34 2.23 1sg1A1 GLU 55 HG3 0.00 -0.03 -0.30 -0.04 2.34 1.97 1sg1A1 THR 56 H -0.21 0.53 -0.03 -0.55 8.28 8.02 1sg1A1 THR 56 HA -0.23 0.32 1.00 -0.75 4.39 4.72 1sg1A1 THR 56 HB -0.13 -0.04 -0.67 -0.04 4.32 3.44 1sg1A1 THR 56 HG23 -0.08 -0.03 -0.27 -0.04 1.22 0.79 1sg1A1 LYS 57 H -0.10 0.61 0.24 -0.55 8.42 8.61 1sg1A1 LYS 57 HA -0.08 0.15 0.86 -0.75 4.32 4.50 1sg1A1 LYS 57 HB2 -0.05 0.05 -0.01 -0.04 1.87 1.81 1sg1A1 LYS 57 HB3 -0.04 0.00 0.11 -0.04 1.79 1.83 1sg1A1 LYS 57 HG2 -0.04 -0.00 -0.08 -0.04 1.46 1.29 1sg1A1 LYS 57 HG3 -0.08 -0.06 -0.41 -0.04 1.46 0.87 1sg1A1 LYS 57 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 1sg1A1 LYS 57 HD3 -0.04 0.03 -0.09 -0.04 1.68 1.54 1sg1A1 LYS 57 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1sg1A1 LYS 57 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1sg1A1 CYS 58 H -0.04 0.10 0.12 -0.55 8.50 8.13 1sg1A1 CYS 58 HA -0.03 0.30 0.73 -0.75 4.58 4.82 1sg1A1 CYS 58 HB2 -0.01 -0.01 0.00 -0.04 2.97 2.91 1sg1A1 CYS 58 HB3 -0.01 0.01 0.08 -0.04 2.97 3.01 1sg1A1 ARG 59 H -0.01 0.41 0.13 -0.55 8.46 8.44 1sg1A1 ARG 59 HA -0.01 0.18 0.73 -0.75 4.34 4.50 1sg1A1 ARG 59 HB2 -0.01 0.03 -0.01 -0.04 1.90 1.87 1sg1A1 ARG 59 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.87 1sg1A1 ARG 59 HG2 -0.01 0.02 -0.12 -0.04 1.67 1.52 1sg1A1 ARG 59 HG3 -0.01 -0.02 -0.39 -0.04 1.67 1.21 1sg1A1 ARG 59 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1sg1A1 ARG 59 HD3 -0.00 0.01 -0.12 -0.04 3.22 3.07 1sg1A1 ASP 60 H -0.00 0.00 -0.35 -0.55 8.40 7.50 1sg1A1 ASP 60 HA 0.01 0.05 0.12 -0.75 4.63 4.05 1sg1A1 ASP 60 HB2 0.00 0.31 0.41 -0.04 2.71 3.39 1sg1A1 ASP 60 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1sg1A1 GLY 67 HA2 0.02 -0.03 0.21 -0.51 4.01 3.69 1sg1A1 GLY 67 HA3 0.03 -0.07 1.30 -0.51 4.01 4.77 1sg1A1 CYS 68 H 0.01 0.16 0.01 -0.55 8.50 8.13 1sg1A1 CYS 68 HA -0.03 0.17 0.64 -0.75 4.58 4.61 1sg1A1 CYS 68 HB2 -0.03 -0.06 -0.14 -0.04 2.97 2.69 1sg1A1 CYS 68 HB3 -0.05 -0.00 -0.05 -0.04 2.97 2.83 1sg1A1 ARG 69 H -0.04 0.76 0.36 -0.55 8.46 8.99 1sg1A1 ARG 69 HA -0.05 0.08 0.68 -0.75 4.34 4.30 1sg1A1 ARG 69 HB2 -0.08 0.07 0.10 -0.04 1.90 1.95 1sg1A1 ARG 69 HB3 -0.06 -0.02 0.07 -0.04 1.80 1.74 1sg1A1 ARG 69 HG2 -0.12 -0.03 -0.06 -0.04 1.67 1.41 1sg1A1 ARG 69 HG3 -0.14 -0.00 0.04 -0.04 1.67 1.53 1sg1A1 ARG 69 HD2 -0.28 -0.01 -0.07 -0.04 3.22 2.81 1sg1A1 ARG 69 HD3 -0.55 -0.02 -0.04 -0.04 3.22 2.57 1sg1A1 GLY 70 H -0.03 0.17 0.14 -0.55 8.43 8.16 1sg1A1 GLY 70 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1sg1A1 GLY 70 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1sg1A1 ILE 71 H -0.01 0.13 -0.48 -0.55 8.25 7.35 1sg1A1 ILE 71 HA -0.01 0.08 0.43 -0.75 4.18 3.92 1sg1A1 ILE 71 HB -0.03 0.01 -0.14 -0.04 1.89 1.70 1sg1A1 ILE 71 HG12 0.09 0.07 -0.32 -0.04 1.49 1.30 1sg1A1 ILE 71 HG13 0.11 -0.10 -0.77 -0.04 1.21 0.41 1sg1A1 ILE 71 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.72 1sg1A1 ILE 71 HD13 0.10 -0.13 -0.13 -0.04 0.88 0.68 1sg1A1 ASP 72 H 0.11 0.16 0.06 -0.55 8.40 8.18 1sg1A1 ASP 72 HA 0.09 0.13 0.61 -0.75 4.63 4.71 1sg1A1 ASP 72 HB2 0.19 0.09 0.11 -0.04 2.71 3.06 1sg1A1 ASP 72 HB3 0.46 0.00 0.20 -0.04 2.70 3.32 1sg1A1 SER 73 H 0.06 0.42 0.05 -0.55 8.46 8.45 1sg1A1 SER 73 HA 0.11 0.26 0.32 -0.75 4.49 4.42 1sg1A1 SER 73 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 1sg1A1 SER 73 HB3 0.01 -0.07 0.11 -0.04 3.93 3.94 1sg1A1 LYS 74 H -0.05 0.05 -0.19 -0.55 8.42 7.67 1sg1A1 LYS 74 HA -0.12 0.06 0.35 -0.75 4.32 3.86 1sg1A1 LYS 74 HB2 -0.18 -0.02 0.08 -0.04 1.87 1.71 1sg1A1 LYS 74 HB3 -0.50 -0.04 0.00 -0.04 1.79 1.21 1sg1A1 LYS 74 HG2 -0.49 0.04 -0.16 -0.04 1.46 0.80 1sg1A1 LYS 74 HG3 -0.19 0.00 0.04 -0.04 1.46 1.27 1sg1A1 LYS 74 HD2 -0.20 -0.01 -0.01 -0.04 1.69 1.42 1sg1A1 LYS 74 HD3 -0.65 -0.01 -0.05 -0.04 1.68 0.93 1sg1A1 LYS 74 HE2 -0.08 0.00 -0.00 -0.04 2.99 2.87 1sg1A1 LYS 74 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1sg1A1 HIS 75 H -0.06 0.25 -0.31 -0.55 8.41 7.74 1sg1A1 HIS 75 HA -0.28 0.18 1.01 -0.75 4.63 4.79 1sg1A1 HIS 75 HB2 -0.36 0.04 0.08 -0.04 3.26 2.98 1sg1A1 HIS 75 HB3 -0.95 -0.05 0.06 -0.04 3.20 2.22 1sg1A1 HIS 75 HD2 -0.17 0.08 -0.09 -0.04 6.97 6.74 1sg1A1 HIS 75 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1sg1A1 TRP 76 H 0.24 0.40 0.08 -0.55 7.97 8.14 1sg1A1 TRP 76 HA 0.05 0.13 1.19 -0.75 4.62 5.24 1sg1A1 TRP 76 HB2 0.03 -0.04 -0.17 -0.04 3.23 3.01 1sg1A1 TRP 76 HB3 0.03 -0.03 -0.04 -0.04 3.23 3.15 1sg1A1 TRP 76 HD1 0.07 0.18 0.05 -0.04 7.22 7.48 1sg1A1 TRP 76 HE1 0.08 -0.01 -0.02 -0.04 10.20 10.21 1sg1A1 TRP 76 HE3 0.02 -0.04 -0.29 -0.04 7.59 7.24 1sg1A1 TRP 76 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 1sg1A1 TRP 76 HZ3 0.00 -0.01 -0.05 -0.04 7.13 7.04 1sg1A1 TRP 76 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 1sg1A1 ASN 77 H 0.25 0.81 0.40 -0.55 8.53 9.44 1sg1A1 ASN 77 HA 0.12 0.12 0.73 -0.75 4.76 4.97 1sg1A1 ASN 77 HB2 0.14 -0.01 0.12 -0.04 2.88 3.10 1sg1A1 ASN 77 HB3 0.11 0.00 0.06 -0.04 2.79 2.92 1sg1A1 ASN 77 HD21 0.04 -0.00 -0.11 -0.04 7.03 6.92 1sg1A1 ASN 77 HD22 0.08 0.07 -0.19 -0.04 7.74 7.66 1sg1A1 SER 78 H 0.12 0.28 0.21 -0.55 8.46 8.52 1sg1A1 SER 78 HA 0.11 0.31 0.81 -0.75 4.49 4.97 1sg1A1 SER 78 HB2 -0.02 -0.03 0.01 -0.04 3.95 3.87 1sg1A1 SER 78 HB3 0.06 -0.04 -0.38 -0.04 3.93 3.53 1sg1A1 TYR 79 H -0.12 0.43 0.34 -0.55 8.29 8.39 1sg1A1 TYR 79 HA -0.00 0.23 0.55 -0.75 4.56 4.59 1sg1A1 TYR 79 HB2 -0.00 0.01 0.05 -0.04 3.06 3.08 1sg1A1 TYR 79 HB3 0.01 0.07 -0.17 -0.04 2.98 2.85 1sg1A1 TYR 79 HD2 0.01 0.09 -0.23 -0.04 7.15 6.98 1sg1A1 TYR 79 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1sg1A1 CYS 80 H 0.11 0.21 0.09 -0.55 8.50 8.37 1sg1A1 CYS 80 HA -0.11 0.20 0.88 -0.75 4.58 4.80 1sg1A1 CYS 80 HB2 0.02 0.14 0.14 -0.04 2.97 3.22 1sg1A1 CYS 80 HB3 -0.03 -0.05 -0.04 -0.04 2.97 2.82 1sg1A1 THR 81 H -0.09 0.71 0.40 -0.55 8.28 8.76 1sg1A1 THR 81 HA 0.04 0.15 0.88 -0.75 4.39 4.70 1sg1A1 THR 81 HB -0.08 -0.01 -0.06 -0.04 4.32 4.12 1sg1A1 THR 81 HG23 0.04 0.04 -0.00 -0.04 1.22 1.25 1sg1A1 THR 82 H -0.03 0.18 0.20 -0.55 8.28 8.08 1sg1A1 THR 82 HA -0.14 0.32 1.08 -0.75 4.39 4.90 1sg1A1 THR 82 HB -0.05 -0.02 0.22 -0.04 4.32 4.44 1sg1A1 THR 82 HG23 -0.19 0.05 0.07 -0.04 1.22 1.11 1sg1A1 THR 83 H -0.23 0.61 0.38 -0.55 8.28 8.50 1sg1A1 THR 83 HA -0.35 0.16 0.79 -0.75 4.39 4.23 1sg1A1 THR 83 HB -0.15 0.05 0.11 -0.04 4.32 4.29 1sg1A1 THR 83 HG23 -0.11 0.01 -0.10 -0.04 1.22 0.98 1sg1A1 HIS 84 H -0.17 0.22 0.21 -0.55 8.41 8.14 1sg1A1 HIS 84 HA -0.15 0.19 1.05 -0.75 4.63 4.96 1sg1A1 HIS 84 HB2 -0.27 0.00 -0.05 -0.04 3.26 2.90 1sg1A1 HIS 84 HB3 -0.24 0.00 -0.08 -0.04 3.20 2.84 1sg1A1 HIS 84 HD2 -0.09 -0.08 -0.30 -0.04 6.97 6.46 1sg1A1 HIS 84 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 1sg1A1 THR 85 H -0.17 0.58 0.34 -0.55 8.28 8.49 1sg1A1 THR 85 HA -0.30 0.14 0.74 -0.75 4.39 4.22 1sg1A1 THR 85 HB -0.07 0.00 -0.05 -0.04 4.32 4.17 1sg1A1 THR 85 HG23 0.00 0.06 -0.16 -0.04 1.22 1.08 1sg1A1 PHE 86 H 0.06 0.22 0.18 -0.55 8.34 8.25 1sg1A1 PHE 86 HA 0.10 0.38 0.99 -0.75 4.62 5.34 1sg1A1 PHE 86 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.07 1sg1A1 PHE 86 HB3 0.11 -0.03 -0.14 -0.04 3.06 2.95 1sg1A1 PHE 86 HD2 0.02 0.01 -0.25 -0.04 7.28 7.01 1sg1A1 PHE 86 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1sg1A1 PHE 86 HZ 0.01 0.02 -0.09 -0.04 7.32 7.23 1sg1A1 VAL 87 H 0.35 0.64 0.28 -0.55 8.24 8.95 1sg1A1 VAL 87 HA 0.42 0.14 0.97 -0.75 4.13 4.91 1sg1A1 VAL 87 HB 0.31 0.01 -0.01 -0.04 2.12 2.39 1sg1A1 VAL 87 HG13 0.48 0.00 -0.14 -0.04 0.97 1.27 1sg1A1 VAL 87 HG23 0.25 -0.02 -0.19 -0.04 0.95 0.95 1sg1A1 LYS 88 H 0.32 0.15 0.18 -0.55 8.42 8.51 1sg1A1 LYS 88 HA -0.19 0.33 0.83 -0.75 4.32 4.54 1sg1A1 LYS 88 HB2 -0.32 -0.04 0.08 -0.04 1.87 1.55 1sg1A1 LYS 88 HB3 -0.08 -0.00 0.09 -0.04 1.79 1.77 1sg1A1 LYS 88 HG2 -0.05 0.00 -0.13 -0.04 1.46 1.24 1sg1A1 LYS 88 HG3 -0.76 -0.02 -0.20 -0.04 1.46 0.43 1sg1A1 LYS 88 HD2 -0.31 -0.01 -0.04 -0.04 1.69 1.29 1sg1A1 LYS 88 HD3 -0.41 0.00 -0.06 -0.04 1.68 1.16 1sg1A1 LYS 88 HE2 -0.33 -0.01 -0.07 -0.04 2.99 2.54 1sg1A1 LYS 88 HE3 -0.33 0.01 -0.16 -0.04 2.99 2.47 1sg1A1 ALA 89 H 0.20 0.60 0.43 -0.55 8.40 9.09 1sg1A1 ALA 89 HA 0.52 0.13 0.71 -0.75 4.34 4.95 1sg1A1 ALA 89 HB3 0.42 0.02 -0.13 -0.04 1.41 1.68 1sg1A1 LEU 90 H 0.05 0.19 0.10 -0.55 8.37 8.15 1sg1A1 LEU 90 HA -0.92 0.13 0.74 -0.75 4.35 3.54 1sg1A1 LEU 90 HB2 -1.61 -0.01 0.03 -0.04 1.64 0.01 1sg1A1 LEU 90 HB3 -0.39 0.02 0.12 -0.04 1.64 1.35 1sg1A1 LEU 90 HG -0.45 -0.01 -0.30 -0.04 1.64 0.84 1sg1A1 LEU 90 HD13 -1.26 0.02 -0.20 -0.04 0.93 -0.54 1sg1A1 LEU 90 HD23 -0.32 0.01 -0.04 -0.04 0.89 0.50 1sg1A1 THR 91 H -0.26 1.00 0.51 -0.55 8.28 8.98 1sg1A1 THR 91 HA -0.10 0.18 1.25 -0.75 4.39 4.97 1sg1A1 THR 91 HB -0.05 -0.08 -0.00 -0.04 4.32 4.14 1sg1A1 THR 91 HG23 -0.02 0.01 -0.34 -0.04 1.22 0.83 1sg1A1 MET 92 H -0.07 0.42 0.02 -0.55 8.47 8.29 1sg1A1 MET 92 HA -0.09 0.13 0.60 -0.75 4.52 4.41 1sg1A1 MET 92 HB2 -0.07 -0.05 -0.07 -0.04 2.15 1.92 1sg1A1 MET 92 HB3 -0.05 -0.05 0.05 -0.04 2.03 1.94 1sg1A1 MET 92 HG2 -0.04 -0.06 -0.03 -0.04 2.63 2.46 1sg1A1 MET 92 HG3 -0.04 0.13 -0.16 -0.04 2.56 2.45 1sg1A1 MET 92 HE3 -0.05 -0.03 -0.02 -0.04 2.10 1.96 1sg1A1 ASP 93 H -0.06 0.19 -0.26 -0.55 8.40 7.72 1sg1A1 ASP 93 HA -0.03 -0.11 0.39 -0.75 4.63 4.13 1sg1A1 ASP 93 HB2 -0.03 -0.04 0.05 -0.04 2.71 2.66 1sg1A1 ASP 93 HB3 -0.03 0.08 0.12 -0.04 2.70 2.83 1sg1A1 GLY 94 H -0.02 0.13 0.36 -0.55 8.43 8.34 1sg1A1 GLY 94 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 1sg1A1 GLY 94 HA3 -0.02 -0.06 0.40 -0.51 4.01 3.82 1sg1A1 LYS 95 H -0.02 0.11 0.30 -0.55 8.42 8.26 1sg1A1 LYS 95 HA -0.02 0.05 0.46 -0.75 4.32 4.06 1sg1A1 LYS 95 HB2 -0.02 -0.06 0.25 -0.04 1.87 2.01 1sg1A1 LYS 95 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1sg1A1 LYS 95 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 1sg1A1 LYS 95 HG3 -0.01 -0.00 0.10 -0.04 1.46 1.51 1sg1A1 LYS 95 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.68 1sg1A1 LYS 95 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1sg1A1 LYS 95 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1sg1A1 LYS 95 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1sg1A1 GLN 96 H -0.02 0.05 0.07 -0.55 8.47 8.02 1sg1A1 GLN 96 HA -0.04 0.16 0.64 -0.75 4.36 4.37 1sg1A1 GLN 96 HB2 -0.03 0.04 -0.10 -0.04 2.15 2.02 1sg1A1 GLN 96 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.05 1sg1A1 GLN 96 HG2 -0.01 0.02 0.02 -0.04 2.40 2.38 1sg1A1 GLN 96 HG3 -0.02 -0.02 -0.03 -0.04 2.39 2.29 1sg1A1 GLN 96 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 1sg1A1 GLN 96 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1sg1A1 ALA 97 H -0.07 0.11 0.16 -0.55 8.40 8.05 1sg1A1 ALA 97 HA -0.11 0.20 1.04 -0.75 4.34 4.71 1sg1A1 ALA 97 HB3 -0.16 -0.01 -0.01 -0.04 1.41 1.19 1sg1A1 ALA 98 H -0.17 1.11 0.53 -0.55 8.40 9.32 1sg1A1 ALA 98 HA -0.14 0.12 0.78 -0.75 4.34 4.35 1sg1A1 ALA 98 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1sg1A1 TRP 99 H 0.12 0.17 0.18 -0.55 7.97 7.89 1sg1A1 TRP 99 HA -0.05 0.26 0.91 -0.75 4.62 4.98 1sg1A1 TRP 99 HB2 -0.07 -0.02 0.17 -0.04 3.23 3.27 1sg1A1 TRP 99 HB3 -0.13 0.02 -0.04 -0.04 3.23 3.04 1sg1A1 TRP 99 HD1 -0.02 -0.00 0.02 -0.04 7.22 7.18 1sg1A1 TRP 99 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.15 1sg1A1 TRP 99 HE3 -0.05 0.09 -0.43 -0.04 7.59 7.16 1sg1A1 TRP 99 HZ2 0.01 0.04 -0.04 -0.04 7.44 7.41 1sg1A1 TRP 99 HZ3 0.02 -0.01 -0.16 -0.04 7.13 6.93 1sg1A1 TRP 99 HH2 0.01 0.02 -0.07 -0.04 7.19 7.11 1sg1A1 ARG 100 H 0.11 0.58 0.39 -0.55 8.46 8.98 1sg1A1 ARG 100 HA -0.01 0.19 0.88 -0.75 4.34 4.65 1sg1A1 ARG 100 HB2 0.03 0.03 -0.11 -0.04 1.90 1.81 1sg1A1 ARG 100 HB3 0.05 -0.08 0.05 -0.04 1.80 1.77 1sg1A1 ARG 100 HG2 0.03 0.08 -0.16 -0.04 1.67 1.58 1sg1A1 ARG 100 HG3 0.01 -0.04 -0.62 -0.04 1.67 0.98 1sg1A1 ARG 100 HD2 0.00 0.01 -0.14 -0.04 3.22 3.05 1sg1A1 ARG 100 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 1sg1A1 PHE 101 H 0.14 0.13 0.13 -0.55 8.34 8.19 1sg1A1 PHE 101 HA 0.14 0.33 0.67 -0.75 4.62 5.01 1sg1A1 PHE 101 HB2 -0.01 -0.07 0.15 -0.04 3.15 3.18 1sg1A1 PHE 101 HB3 0.07 0.03 -0.09 -0.04 3.06 3.03 1sg1A1 PHE 101 HD2 0.08 -0.04 -0.29 -0.04 7.28 6.99 1sg1A1 PHE 101 HE2 0.05 0.00 -0.04 -0.04 7.38 7.34 1sg1A1 PHE 101 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 1sg1A1 ILE 102 H 0.21 0.75 0.28 -0.55 8.25 8.94 1sg1A1 ILE 102 HA 0.14 0.06 1.04 -0.75 4.18 4.67 1sg1A1 ILE 102 HB -0.02 0.09 -0.08 -0.04 1.89 1.84 1sg1A1 ILE 102 HG12 0.02 0.09 -0.02 -0.04 1.49 1.55 1sg1A1 ILE 102 HG13 -0.08 -0.04 -0.23 -0.04 1.21 0.82 1sg1A1 ILE 102 HG23 0.02 -0.02 -0.33 -0.04 0.93 0.56 1sg1A1 ILE 102 HD13 -0.40 0.00 -0.21 -0.04 0.88 0.23 1sg1A1 ARG 103 H 0.11 0.67 0.29 -0.55 8.46 8.98 1sg1A1 ARG 103 HA 0.00 0.29 0.78 -0.75 4.34 4.65 1sg1A1 ARG 103 HB2 0.28 -0.02 -0.03 -0.04 1.90 2.08 1sg1A1 ARG 103 HB3 -0.00 0.00 0.13 -0.04 1.80 1.89 1sg1A1 ARG 103 HG2 -0.27 -0.05 -0.29 -0.04 1.67 1.01 1sg1A1 ARG 103 HG3 -0.29 0.03 -0.05 -0.04 1.67 1.32 1sg1A1 ARG 103 HD2 -0.21 -0.03 -0.07 -0.04 3.22 2.88 1sg1A1 ARG 103 HD3 -0.79 -0.01 -0.10 -0.04 3.22 2.27 1sg1A1 ILE 104 H -0.10 0.55 0.30 -0.55 8.25 8.44 1sg1A1 ILE 104 HA -0.03 0.11 0.81 -0.75 4.18 4.32 1sg1A1 ILE 104 HB -0.03 0.05 -0.05 -0.04 1.89 1.82 1sg1A1 ILE 104 HG12 0.05 -0.01 -0.16 -0.04 1.49 1.33 1sg1A1 ILE 104 HG13 -0.00 -0.09 -0.05 -0.04 1.21 1.03 1sg1A1 ILE 104 HG23 -0.15 0.01 -0.33 -0.04 0.93 0.41 1sg1A1 ILE 104 HD13 0.14 0.04 -0.14 -0.04 0.88 0.87 1sg1A1 ASP 105 H 0.05 0.10 0.12 -0.55 8.40 8.12 1sg1A1 ASP 105 HA -0.01 0.23 0.61 -0.75 4.63 4.69 1sg1A1 ASP 105 HB2 -0.06 -0.05 -0.04 -0.04 2.71 2.52 1sg1A1 ASP 105 HB3 -0.08 0.07 0.16 -0.04 2.70 2.81 1sg1A1 THR 106 H -0.16 0.49 0.40 -0.55 8.28 8.46 1sg1A1 THR 106 HA -0.10 0.10 1.07 -0.75 4.39 4.71 1sg1A1 THR 106 HB -0.06 0.04 -0.15 -0.04 4.32 4.10 1sg1A1 THR 106 HG23 -0.08 -0.02 -0.32 -0.04 1.22 0.76 1sg1A1 ALA 107 H -0.15 0.27 0.32 -0.55 8.40 8.29 1sg1A1 ALA 107 HA -0.08 0.07 0.36 -0.75 4.34 3.94 1sg1A1 ALA 107 HB3 -0.07 0.05 -0.08 -0.04 1.41 1.27 1sg1A1 CYS 108 H -0.06 0.26 0.07 -0.55 8.50 8.22 1sg1A1 CYS 108 HA -0.09 0.33 1.00 -0.75 4.58 5.07 1sg1A1 CYS 108 HB2 -0.06 -0.05 -0.42 -0.04 2.97 2.41 1sg1A1 CYS 108 HB3 -0.05 0.05 -0.16 -0.04 2.97 2.77 1sg1A1 VAL 109 H -0.09 0.70 0.35 -0.55 8.24 8.65 1sg1A1 VAL 109 HA -0.08 0.17 1.01 -0.75 4.13 4.48 1sg1A1 VAL 109 HB -0.09 0.04 0.05 -0.04 2.12 2.07 1sg1A1 VAL 109 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 1sg1A1 VAL 109 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.65 1sg1A1 CYS 110 H -0.10 0.13 0.16 -0.55 8.50 8.14 1sg1A1 CYS 110 HA -0.18 0.29 0.91 -0.75 4.58 4.84 1sg1A1 CYS 110 HB2 -0.09 -0.05 -0.07 -0.04 2.97 2.72 1sg1A1 CYS 110 HB3 -0.12 -0.02 0.05 -0.04 2.97 2.84 1sg1A1 VAL 111 H -0.39 0.63 0.36 -0.55 8.24 8.29 1sg1A1 VAL 111 HA -0.19 0.10 0.86 -0.75 4.13 4.15 1sg1A1 VAL 111 HB -1.04 0.00 0.09 -0.04 2.12 1.13 1sg1A1 VAL 111 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.77 1sg1A1 VAL 111 HG23 -0.29 0.00 -0.15 -0.04 0.95 0.47 1sg1A1 LEU 112 H -0.11 0.13 0.17 -0.55 8.37 8.01 1sg1A1 LEU 112 HA 0.02 0.37 1.06 -0.75 4.35 5.05 1sg1A1 LEU 112 HB2 -0.21 -0.03 0.04 -0.04 1.64 1.40 1sg1A1 LEU 112 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.53 1sg1A1 LEU 112 HG -0.72 -0.02 -0.08 -0.04 1.64 0.78 1sg1A1 LEU 112 HD13 -0.10 0.02 -0.18 -0.04 0.93 0.63 1sg1A1 LEU 112 HD23 -0.24 -0.05 -0.22 -0.04 0.89 0.34 1sg1A1 SER 113 H 0.27 0.54 0.25 -0.55 8.46 8.98 1sg1A1 SER 113 HA 0.19 0.09 0.75 -0.75 4.49 4.76 1sg1A1 SER 113 HB2 0.17 0.03 -0.18 -0.04 3.95 3.93 1sg1A1 SER 113 HB3 0.16 -0.05 0.07 -0.04 3.93 4.07 1sg1A1 ARG 114 H 0.24 0.13 0.11 -0.55 8.46 8.39 1sg1A1 ARG 114 HA -0.05 0.12 0.64 -0.75 4.34 4.30 1sg1A1 ARG 114 HB2 0.04 -0.04 0.13 -0.04 1.90 1.99 1sg1A1 ARG 114 HB3 -0.05 0.01 0.14 -0.04 1.80 1.86 1sg1A1 ARG 114 HG2 -0.34 -0.01 -0.07 -0.04 1.67 1.21 1sg1A1 ARG 114 HG3 -1.07 0.05 0.08 -0.04 1.67 0.69 1sg1A1 ARG 114 HD2 -0.37 -0.00 0.00 -0.04 3.22 2.81 1sg1A1 ARG 114 HD3 -0.32 -0.03 0.01 -0.04 3.22 2.85 1sg1A1 LYS 115 H -0.16 0.74 0.34 -0.55 8.42 8.79 1sg1A1 LYS 115 HA -0.01 0.07 0.28 -0.75 4.32 3.91 1sg1A1 LYS 115 HB2 -0.01 -0.01 -0.17 -0.04 1.87 1.63 1sg1A1 LYS 115 HB3 -0.07 0.10 0.04 -0.04 1.79 1.81 1sg1A1 LYS 115 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.38 1sg1A1 LYS 115 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 1sg1A1 LYS 115 HD2 -0.03 0.17 0.01 -0.04 1.69 1.81 1sg1A1 LYS 115 HD3 -0.01 -0.09 -0.01 -0.04 1.68 1.52 1sg1A1 LYS 115 HE2 0.02 -0.10 -0.12 -0.04 2.99 2.75 1sg1A1 LYS 115 HE3 0.01 0.07 -0.29 -0.04 2.99 2.74