============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 22.605 112.210 -1.366 -99.200 -91.000 TYR 13 0.840 12.992 115.304 1.770 -99.200 -91.000 PHE 27 1.000 27.622 89.357 21.034 -99.200 -91.000 HIS 28 0.900 21.325 83.731 23.019 -99.200 -91.000 PHE 50 1.000 24.737 109.766 13.898 -99.200 -91.000 TYR 55 0.840 20.393 111.813 11.157 -99.200 -91.000 HIS 80 0.900 12.217 105.371 6.512 -99.200 -91.000 PHE 86 1.000 17.713 103.452 8.130 -99.200 -91.000 HIS 93 0.900 32.307 89.642 19.610 -99.200 -91.000 PHE 100 1.000 29.285 86.366 14.333 -99.200 -91.000 PHE 114 1.000 15.051 93.228 5.242 -99.200 -91.000 PHE 115 1.000 16.705 99.909 5.634 -99.200 -91.000 PHE 130 1.000 22.522 100.456 6.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmeA1 SER 29 HA -0.00 -0.11 0.19 -0.75 4.49 3.81 1nmeA1 SER 29 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 1nmeA1 SER 29 HB3 -0.00 0.17 -0.09 -0.04 3.93 3.97 1nmeA1 GLY 30 H -0.00 0.02 0.05 -0.55 8.43 7.95 1nmeA1 GLY 30 HA2 -0.00 0.07 0.58 -0.51 4.01 4.15 1nmeA1 GLY 30 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 1nmeA1 ILE 31 H -0.00 0.04 0.12 -0.55 8.25 7.86 1nmeA1 ILE 31 HA -0.00 0.05 0.37 -0.75 4.18 3.85 1nmeA1 ILE 31 HB -0.00 -0.04 0.12 -0.04 1.89 1.93 1nmeA1 ILE 31 HG12 -0.00 0.04 0.04 -0.04 1.49 1.53 1nmeA1 ILE 31 HG13 -0.00 -0.03 0.11 -0.04 1.21 1.24 1nmeA1 ILE 31 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 1nmeA1 ILE 31 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 1nmeA1 SER 32 H -0.00 0.17 0.16 -0.55 8.46 8.24 1nmeA1 SER 32 HA -0.00 0.14 0.91 -0.75 4.49 4.78 1nmeA1 SER 32 HB2 -0.00 0.10 -0.02 -0.04 3.95 3.99 1nmeA1 SER 32 HB3 -0.00 -0.03 0.14 -0.04 3.93 3.99 1nmeA1 LEU 33 H -0.00 0.20 0.14 -0.55 8.37 8.16 1nmeA1 LEU 33 HA -0.01 0.17 0.85 -0.75 4.35 4.62 1nmeA1 LEU 33 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 1nmeA1 LEU 33 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1nmeA1 LEU 33 HG -0.00 0.00 -0.19 -0.04 1.64 1.41 1nmeA1 LEU 33 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1nmeA1 LEU 33 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.75 1nmeA1 ASP 34 H -0.02 0.18 0.02 -0.55 8.40 8.04 1nmeA1 ASP 34 HA -0.02 0.25 0.94 -0.75 4.63 5.05 1nmeA1 ASP 34 HB2 -0.02 0.05 0.15 -0.04 2.71 2.85 1nmeA1 ASP 34 HB3 -0.01 0.05 -0.05 -0.04 2.70 2.66 1nmeA1 ASN 35 H -0.02 0.15 -0.23 -0.55 8.53 7.88 1nmeA1 ASN 35 HA -0.06 0.18 0.67 -0.75 4.76 4.80 1nmeA1 ASN 35 HB2 -0.02 0.01 0.00 -0.04 2.88 2.83 1nmeA1 ASN 35 HB3 -0.03 0.02 0.06 -0.04 2.79 2.81 1nmeA1 ASN 35 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.96 1nmeA1 ASN 35 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1nmeA1 SER 36 H -0.03 0.11 -0.05 -0.55 8.46 7.94 1nmeA1 SER 36 HA -0.08 0.19 0.91 -0.75 4.49 4.75 1nmeA1 SER 36 HB2 0.05 0.09 0.03 -0.04 3.95 4.08 1nmeA1 SER 36 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.82 1nmeA1 TYR 37 H 0.05 0.10 0.10 -0.55 8.29 7.99 1nmeA1 TYR 37 HA 0.06 0.07 0.46 -0.75 4.56 4.39 1nmeA1 TYR 37 HB2 0.06 -0.07 0.08 -0.04 3.06 3.09 1nmeA1 TYR 37 HB3 0.08 0.20 -0.01 -0.04 2.98 3.20 1nmeA1 TYR 37 HD2 0.05 0.05 0.11 -0.04 7.15 7.32 1nmeA1 TYR 37 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 1nmeA1 LYS 38 H 0.23 0.17 0.20 -0.55 8.42 8.46 1nmeA1 LYS 38 HA 0.09 -0.01 0.58 -0.75 4.32 4.23 1nmeA1 LYS 38 HB2 0.08 0.02 0.16 -0.04 1.87 2.09 1nmeA1 LYS 38 HB3 0.25 0.09 0.23 -0.04 1.79 2.32 1nmeA1 LYS 38 HG2 -0.14 -0.08 -0.19 -0.04 1.46 1.01 1nmeA1 LYS 38 HG3 -0.08 -0.03 0.00 -0.04 1.46 1.31 1nmeA1 LYS 38 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.53 1nmeA1 LYS 38 HD3 -0.16 0.07 0.02 -0.04 1.68 1.57 1nmeA1 LYS 38 HE2 -0.50 0.01 -0.04 -0.04 2.99 2.43 1nmeA1 LYS 38 HE3 -1.22 0.01 -0.12 -0.04 2.99 1.61 1nmeA1 MET 39 H 0.09 0.14 0.18 -0.55 8.47 8.33 1nmeA1 MET 39 HA 0.16 0.25 0.83 -0.75 4.52 5.00 1nmeA1 MET 39 HB2 0.08 -0.03 0.07 -0.04 2.15 2.23 1nmeA1 MET 39 HB3 0.06 0.01 0.17 -0.04 2.03 2.23 1nmeA1 MET 39 HG2 0.16 0.14 -0.40 -0.04 2.63 2.49 1nmeA1 MET 39 HG3 0.11 -0.07 -0.05 -0.04 2.56 2.51 1nmeA1 MET 39 HE3 0.08 -0.02 -0.02 -0.04 2.10 2.10 1nmeA1 ASP 40 H 0.04 0.04 -0.16 -0.55 8.40 7.78 1nmeA1 ASP 40 HA 0.02 0.31 0.90 -0.75 4.63 5.12 1nmeA1 ASP 40 HB2 -0.02 0.02 0.14 -0.04 2.71 2.82 1nmeA1 ASP 40 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.60 1nmeA1 TYR 41 H 0.25 0.06 -0.29 -0.55 8.29 7.76 1nmeA1 TYR 41 HA 0.01 0.04 0.50 -0.75 4.56 4.35 1nmeA1 TYR 41 HB2 0.01 0.04 -0.16 -0.04 3.06 2.90 1nmeA1 TYR 41 HB3 0.01 0.14 -0.20 -0.04 2.98 2.89 1nmeA1 TYR 41 HD2 0.02 -0.04 -0.02 -0.04 7.15 7.07 1nmeA1 TYR 41 HE2 0.04 -0.01 0.06 -0.04 6.85 6.90 1nmeA1 PRO 42 HA 0.03 0.04 0.41 -0.51 4.44 4.41 1nmeA1 PRO 42 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 1nmeA1 PRO 42 HB3 0.03 -0.05 0.11 -0.04 2.02 2.08 1nmeA1 PRO 42 HG2 0.07 -0.03 0.12 -0.04 2.03 2.15 1nmeA1 PRO 42 HG3 0.04 0.00 0.11 -0.04 2.03 2.14 1nmeA1 PRO 42 HD2 0.24 0.21 0.24 -0.04 3.68 4.33 1nmeA1 PRO 42 HD3 0.10 0.08 0.22 -0.04 3.65 4.00 1nmeA1 GLU 43 H 0.08 0.53 -0.11 -0.55 8.60 8.56 1nmeA1 GLU 43 HA -0.01 0.16 0.89 -0.75 4.29 4.57 1nmeA1 GLU 43 HB2 0.01 0.06 -0.05 -0.04 2.09 2.08 1nmeA1 GLU 43 HB3 -0.01 -0.12 0.03 -0.04 1.99 1.84 1nmeA1 GLU 43 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 1nmeA1 GLU 43 HG3 0.02 -0.04 -0.32 -0.04 2.34 1.96 1nmeA1 MET 44 H -0.12 0.28 0.18 -0.55 8.47 8.26 1nmeA1 MET 44 HA -0.15 0.09 0.63 -0.75 4.52 4.34 1nmeA1 MET 44 HB2 -0.54 0.19 -0.01 -0.04 2.15 1.75 1nmeA1 MET 44 HB3 -1.10 -0.07 -0.09 -0.04 2.03 0.73 1nmeA1 MET 44 HG2 -0.15 -0.04 0.07 -0.04 2.63 2.47 1nmeA1 MET 44 HG3 -0.25 0.30 0.10 -0.04 2.56 2.66 1nmeA1 MET 44 HE3 -0.06 0.01 0.01 -0.04 2.10 2.02 1nmeA1 GLY 45 H -0.12 0.11 0.06 -0.55 8.43 7.93 1nmeA1 GLY 45 HA2 0.07 -0.02 0.24 -0.51 4.01 3.79 1nmeA1 GLY 45 HA3 0.10 0.52 0.90 -0.51 4.01 5.02 1nmeA1 LEU 46 H 0.26 0.21 0.22 -0.55 8.37 8.50 1nmeA1 LEU 46 HA 0.10 0.19 0.68 -0.75 4.35 4.58 1nmeA1 LEU 46 HB2 0.35 -0.03 0.08 -0.04 1.64 2.00 1nmeA1 LEU 46 HB3 0.12 0.01 0.01 -0.04 1.64 1.74 1nmeA1 LEU 46 HG 0.26 0.01 0.06 -0.04 1.64 1.93 1nmeA1 LEU 46 HD13 0.23 0.00 -0.02 -0.04 0.93 1.11 1nmeA1 LEU 46 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 1nmeA1 CYS 47 H -0.03 0.62 0.07 -0.55 8.50 8.62 1nmeA1 CYS 47 HA -0.54 0.25 0.73 -0.75 4.58 4.27 1nmeA1 CYS 47 HB2 -0.46 0.06 -0.19 -0.04 2.97 2.34 1nmeA1 CYS 47 HB3 -0.15 -0.06 -0.10 -0.04 2.97 2.62 1nmeA1 ILE 48 H -0.46 0.73 0.23 -0.55 8.25 8.21 1nmeA1 ILE 48 HA -0.08 0.19 0.88 -0.75 4.18 4.42 1nmeA1 ILE 48 HB -0.12 -0.04 0.22 -0.04 1.89 1.91 1nmeA1 ILE 48 HG12 0.02 0.06 -0.02 -0.04 1.49 1.51 1nmeA1 ILE 48 HG13 0.26 0.00 -0.03 -0.04 1.21 1.40 1nmeA1 ILE 48 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 1nmeA1 ILE 48 HD13 0.08 0.00 -0.08 -0.04 0.88 0.85 1nmeA1 ILE 49 H -0.08 0.75 0.35 -0.55 8.25 8.71 1nmeA1 ILE 49 HA -0.12 0.20 1.06 -0.75 4.18 4.57 1nmeA1 ILE 49 HB -0.06 -0.06 0.17 -0.04 1.89 1.90 1nmeA1 ILE 49 HG12 -0.17 -0.00 -0.18 -0.04 1.49 1.10 1nmeA1 ILE 49 HG13 -0.16 0.06 -0.34 -0.04 1.21 0.72 1nmeA1 ILE 49 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1nmeA1 ILE 49 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.63 1nmeA1 ILE 50 H -0.03 0.80 0.34 -0.55 8.25 8.80 1nmeA1 ILE 50 HA -0.00 0.17 0.96 -0.75 4.18 4.55 1nmeA1 ILE 50 HB 0.03 -0.01 0.23 -0.04 1.89 2.10 1nmeA1 ILE 50 HG12 0.02 0.01 -0.12 -0.04 1.49 1.37 1nmeA1 ILE 50 HG13 0.01 0.06 -0.17 -0.04 1.21 1.08 1nmeA1 ILE 50 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1nmeA1 ILE 50 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.83 1nmeA1 ASN 51 H -0.01 0.80 0.34 -0.55 8.53 9.11 1nmeA1 ASN 51 HA 0.00 0.18 0.81 -0.75 4.76 5.00 1nmeA1 ASN 51 HB2 -0.01 0.03 -0.06 -0.04 2.88 2.80 1nmeA1 ASN 51 HB3 -0.01 0.02 0.21 -0.04 2.79 2.97 1nmeA1 ASN 51 HD21 -0.00 -0.09 -0.15 -0.04 7.03 6.74 1nmeA1 ASN 51 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1nmeA1 ASN 52 H 0.03 0.83 0.31 -0.55 8.53 9.15 1nmeA1 ASN 52 HA -0.13 -0.16 1.02 -0.75 4.76 4.74 1nmeA1 ASN 52 HB2 0.11 0.22 0.30 -0.04 2.88 3.47 1nmeA1 ASN 52 HB3 -0.33 0.00 -0.00 -0.04 2.79 2.42 1nmeA1 ASN 52 HD21 0.03 0.04 0.11 -0.04 7.03 7.16 1nmeA1 ASN 52 HD22 0.13 0.43 0.14 -0.04 7.74 8.41 1nmeA1 LYS 53 H -0.13 0.05 0.24 -0.55 8.42 8.03 1nmeA1 LYS 53 HA 0.09 0.20 0.87 -0.75 4.32 4.72 1nmeA1 LYS 53 HB2 0.00 0.01 -0.05 -0.04 1.87 1.79 1nmeA1 LYS 53 HB3 -0.02 0.00 0.13 -0.04 1.79 1.85 1nmeA1 LYS 53 HG2 0.03 0.02 -0.24 -0.04 1.46 1.23 1nmeA1 LYS 53 HG3 0.05 0.00 -0.09 -0.04 1.46 1.38 1nmeA1 LYS 53 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 1nmeA1 LYS 53 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 1nmeA1 LYS 53 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1nmeA1 LYS 53 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1nmeA1 ASN 54 H -0.15 0.04 0.19 -0.55 8.53 8.06 1nmeA1 ASN 54 HA 0.10 0.15 0.84 -0.75 4.76 5.10 1nmeA1 ASN 54 HB2 -0.06 -0.01 0.12 -0.04 2.88 2.89 1nmeA1 ASN 54 HB3 0.00 0.10 -0.00 -0.04 2.79 2.85 1nmeA1 ASN 54 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1nmeA1 ASN 54 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73 1nmeA1 PHE 55 H 0.27 0.23 0.11 -0.55 8.34 8.41 1nmeA1 PHE 55 HA 0.15 0.08 0.87 -0.75 4.62 4.97 1nmeA1 PHE 55 HB2 0.05 0.19 -0.08 -0.04 3.15 3.27 1nmeA1 PHE 55 HB3 0.05 0.05 0.03 -0.04 3.06 3.15 1nmeA1 PHE 55 HD2 0.11 0.07 -0.21 -0.04 7.28 7.21 1nmeA1 PHE 55 HE2 0.12 0.12 -0.27 -0.04 7.38 7.31 1nmeA1 PHE 55 HZ 0.09 -0.02 0.00 -0.04 7.32 7.35 1nmeA1 HIS 56 H 0.40 0.72 0.32 -0.55 8.41 9.30 1nmeA1 HIS 56 HA 0.05 0.07 0.47 -0.75 4.63 4.46 1nmeA1 HIS 56 HB2 0.08 0.07 0.20 -0.04 3.26 3.57 1nmeA1 HIS 56 HB3 0.04 -0.11 0.11 -0.04 3.20 3.20 1nmeA1 HIS 56 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.87 1nmeA1 HIS 56 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1nmeA1 LYS 57 H 0.06 0.13 0.20 -0.55 8.42 8.26 1nmeA1 LYS 57 HA 0.05 0.16 0.27 -0.75 4.32 4.04 1nmeA1 LYS 57 HB2 0.03 -0.03 0.16 -0.04 1.87 1.98 1nmeA1 LYS 57 HB3 0.02 0.06 0.06 -0.04 1.79 1.88 1nmeA1 LYS 57 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 1nmeA1 LYS 57 HG3 0.02 0.06 0.07 -0.04 1.46 1.56 1nmeA1 LYS 57 HD2 -0.01 -0.01 0.10 -0.04 1.69 1.73 1nmeA1 LYS 57 HD3 -0.02 0.04 0.05 -0.04 1.68 1.71 1nmeA1 LYS 57 HE2 -0.05 0.09 0.06 -0.04 2.99 3.04 1nmeA1 LYS 57 HE3 -0.03 -0.26 0.26 -0.04 2.99 2.93 1nmeA1 SER 58 H 0.08 0.06 -0.05 -0.55 8.46 8.01 1nmeA1 SER 58 HA 0.02 0.15 0.33 -0.75 4.49 4.24 1nmeA1 SER 58 HB2 0.05 0.00 0.02 -0.04 3.95 3.99 1nmeA1 SER 58 HB3 0.03 0.06 0.10 -0.04 3.93 4.08 1nmeA1 THR 59 H 0.06 0.16 -0.50 -0.55 8.28 7.46 1nmeA1 THR 59 HA -0.01 0.10 0.48 -0.75 4.39 4.20 1nmeA1 THR 59 HB -0.07 -0.02 -0.07 -0.04 4.32 4.11 1nmeA1 THR 59 HG23 0.10 -0.00 -0.12 -0.04 1.22 1.16 1nmeA1 GLY 60 H -0.01 0.34 -0.29 -0.55 8.43 7.92 1nmeA1 GLY 60 HA2 -0.05 0.08 0.26 -0.51 4.01 3.79 1nmeA1 GLY 60 HA3 -0.08 0.06 0.37 -0.51 4.01 3.84 1nmeA1 MET 61 H -0.10 0.11 -0.23 -0.55 8.47 7.70 1nmeA1 MET 61 HA -0.44 0.13 0.70 -0.75 4.52 4.16 1nmeA1 MET 61 HB2 -0.33 -0.05 -0.06 -0.04 2.15 1.67 1nmeA1 MET 61 HB3 -1.06 0.05 -0.08 -0.04 2.03 0.90 1nmeA1 MET 61 HG2 -0.74 0.06 -0.18 -0.04 2.63 1.72 1nmeA1 MET 61 HG3 -0.43 0.07 -0.34 -0.04 2.56 1.82 1nmeA1 MET 61 HE3 -0.03 0.02 -0.15 -0.04 2.10 1.89 1nmeA1 THR 62 H -0.26 0.12 0.14 -0.55 8.28 7.73 1nmeA1 THR 62 HA 0.02 0.05 0.42 -0.75 4.39 4.13 1nmeA1 THR 62 HB 0.04 0.03 0.10 -0.04 4.32 4.46 1nmeA1 THR 62 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 1nmeA1 SER 63 H 0.09 0.07 0.20 -0.55 8.46 8.28 1nmeA1 SER 63 HA 0.27 0.32 0.71 -0.75 4.49 5.03 1nmeA1 SER 63 HB2 0.07 -0.04 0.14 -0.04 3.95 4.09 1nmeA1 SER 63 HB3 0.08 -0.04 0.02 -0.04 3.93 3.95 1nmeA1 ARG 64 H 0.17 0.47 0.27 -0.55 8.46 8.82 1nmeA1 ARG 64 HA 0.02 0.19 0.65 -0.75 4.34 4.45 1nmeA1 ARG 64 HB2 0.09 -0.03 0.31 -0.04 1.90 2.22 1nmeA1 ARG 64 HB3 -0.02 -0.03 0.10 -0.04 1.80 1.81 1nmeA1 ARG 64 HG2 -0.38 0.01 -0.08 -0.04 1.67 1.18 1nmeA1 ARG 64 HG3 0.13 0.12 0.01 -0.04 1.67 1.89 1nmeA1 ARG 64 HD2 -0.60 -0.17 -0.09 -0.04 3.22 2.32 1nmeA1 ARG 64 HD3 0.21 0.40 0.11 -0.04 3.22 3.90 1nmeA1 SER 65 H 0.04 0.37 -0.09 -0.55 8.46 8.24 1nmeA1 SER 65 HA 0.02 -0.07 0.43 -0.75 4.49 4.12 1nmeA1 SER 65 HB2 0.02 0.06 0.11 -0.04 3.95 4.09 1nmeA1 SER 65 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 1nmeA1 GLY 66 H 0.01 0.07 0.20 -0.55 8.43 8.16 1nmeA1 GLY 66 HA2 0.01 -0.01 0.40 -0.51 4.01 3.90 1nmeA1 GLY 66 HA3 0.01 0.29 0.77 -0.51 4.01 4.57 1nmeA1 THR 67 H 0.01 0.61 -0.09 -0.55 8.28 8.26 1nmeA1 THR 67 HA 0.01 0.09 0.41 -0.75 4.39 4.14 1nmeA1 THR 67 HB 0.01 0.15 0.07 -0.04 4.32 4.51 1nmeA1 THR 67 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1nmeA1 ASP 68 H 0.01 0.07 -0.18 -0.55 8.40 7.75 1nmeA1 ASP 68 HA 0.00 0.10 0.48 -0.75 4.63 4.46 1nmeA1 ASP 68 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 1nmeA1 ASP 68 HB3 0.00 0.07 -0.01 -0.04 2.70 2.72 1nmeA1 VAL 69 H 0.01 0.12 -0.26 -0.55 8.24 7.56 1nmeA1 VAL 69 HA 0.01 0.07 0.49 -0.75 4.13 3.94 1nmeA1 VAL 69 HB 0.01 0.19 0.16 -0.04 2.12 2.44 1nmeA1 VAL 69 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1nmeA1 VAL 69 HG23 0.00 -0.02 0.05 -0.04 0.95 0.94 1nmeA1 ASP 70 H 0.01 0.35 -0.14 -0.55 8.40 8.06 1nmeA1 ASP 70 HA 0.01 0.04 0.39 -0.75 4.63 4.32 1nmeA1 ASP 70 HB2 0.01 0.13 0.18 -0.04 2.71 2.98 1nmeA1 ASP 70 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.60 1nmeA1 ALA 71 H 0.00 0.55 -0.10 -0.55 8.40 8.30 1nmeA1 ALA 71 HA -0.00 0.02 0.29 -0.75 4.34 3.90 1nmeA1 ALA 71 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 1nmeA1 ALA 72 H 0.01 0.57 -0.18 -0.55 8.40 8.25 1nmeA1 ALA 72 HA 0.01 0.03 0.53 -0.75 4.34 4.16 1nmeA1 ALA 72 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1nmeA1 ASN 73 H 0.01 0.56 -0.10 -0.55 8.53 8.45 1nmeA1 ASN 73 HA 0.01 0.01 0.40 -0.75 4.76 4.43 1nmeA1 ASN 73 HB2 0.01 0.17 0.15 -0.04 2.88 3.17 1nmeA1 ASN 73 HB3 0.02 0.05 0.09 -0.04 2.79 2.91 1nmeA1 ASN 73 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1nmeA1 ASN 73 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.66 1nmeA1 LEU 74 H 0.03 0.61 -0.14 -0.55 8.37 8.33 1nmeA1 LEU 74 HA 0.15 0.02 0.42 -0.75 4.35 4.18 1nmeA1 LEU 74 HB2 0.03 0.10 0.07 -0.04 1.64 1.80 1nmeA1 LEU 74 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.54 1nmeA1 LEU 74 HG 0.05 0.03 0.00 -0.04 1.64 1.68 1nmeA1 LEU 74 HD13 -0.00 -0.02 -0.18 -0.04 0.93 0.69 1nmeA1 LEU 74 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 1nmeA1 ARG 75 H 0.04 0.51 -0.17 -0.55 8.46 8.28 1nmeA1 ARG 75 HA 0.06 -0.00 0.36 -0.75 4.34 4.01 1nmeA1 ARG 75 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 1nmeA1 ARG 75 HB3 0.02 0.10 0.20 -0.04 1.80 2.08 1nmeA1 ARG 75 HG2 0.03 0.02 -0.18 -0.04 1.67 1.50 1nmeA1 ARG 75 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 1nmeA1 ARG 75 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1nmeA1 ARG 75 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 1nmeA1 GLU 76 H 0.03 0.56 -0.17 -0.55 8.60 8.47 1nmeA1 GLU 76 HA 0.03 0.03 0.41 -0.75 4.29 4.00 1nmeA1 GLU 76 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1nmeA1 GLU 76 HB3 0.01 0.08 0.14 -0.04 1.99 2.17 1nmeA1 GLU 76 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 1nmeA1 GLU 76 HG3 -0.00 0.01 -0.18 -0.04 2.34 2.13 1nmeA1 THR 77 H 0.02 0.60 -0.07 -0.55 8.28 8.28 1nmeA1 THR 77 HA -0.08 0.01 0.38 -0.75 4.39 3.94 1nmeA1 THR 77 HB -0.05 0.03 0.18 -0.04 4.32 4.44 1nmeA1 THR 77 HG23 -0.31 -0.02 -0.09 -0.04 1.22 0.76 1nmeA1 PHE 78 H 0.19 0.69 -0.10 -0.55 8.34 8.57 1nmeA1 PHE 78 HA 0.03 0.07 0.46 -0.75 4.62 4.43 1nmeA1 PHE 78 HB2 -0.07 0.12 0.03 -0.04 3.15 3.19 1nmeA1 PHE 78 HB3 -0.05 -0.04 -0.07 -0.04 3.06 2.86 1nmeA1 PHE 78 HD2 -0.38 0.10 -0.04 -0.04 7.28 6.91 1nmeA1 PHE 78 HE2 -0.29 -0.01 -0.10 -0.04 7.38 6.95 1nmeA1 PHE 78 HZ -0.19 -0.02 -0.11 -0.04 7.32 6.97 1nmeA1 ARG 79 H 0.11 0.55 -0.16 -0.55 8.46 8.41 1nmeA1 ARG 79 HA 0.10 0.11 0.60 -0.75 4.34 4.40 1nmeA1 ARG 79 HB2 0.06 0.07 0.19 -0.04 1.90 2.18 1nmeA1 ARG 79 HB3 0.04 0.10 0.21 -0.04 1.80 2.11 1nmeA1 ARG 79 HG2 0.03 -0.00 -0.11 -0.04 1.67 1.55 1nmeA1 ARG 79 HG3 0.04 -0.02 0.09 -0.04 1.67 1.74 1nmeA1 ARG 79 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 1nmeA1 ARG 79 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 1nmeA1 ASN 80 H 0.02 0.47 -0.23 -0.55 8.53 8.24 1nmeA1 ASN 80 HA 0.01 0.05 0.40 -0.75 4.76 4.47 1nmeA1 ASN 80 HB2 -0.03 0.12 0.14 -0.04 2.88 3.08 1nmeA1 ASN 80 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.78 1nmeA1 ASN 80 HD21 -0.00 -0.09 -0.01 -0.04 7.03 6.88 1nmeA1 ASN 80 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.64 1nmeA1 LEU 81 H 0.04 0.23 -0.37 -0.55 8.37 7.73 1nmeA1 LEU 81 HA 0.02 0.11 0.73 -0.75 4.35 4.45 1nmeA1 LEU 81 HB2 0.24 0.03 0.07 -0.04 1.64 1.95 1nmeA1 LEU 81 HB3 0.20 -0.03 0.12 -0.04 1.64 1.88 1nmeA1 LEU 81 HG -0.14 0.17 -0.00 -0.04 1.64 1.63 1nmeA1 LEU 81 HD13 -0.30 -0.03 -0.06 -0.04 0.93 0.49 1nmeA1 LEU 81 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 1nmeA1 LYS 82 H 0.06 0.42 -0.41 -0.55 8.42 7.94 1nmeA1 LYS 82 HA 0.02 0.09 0.31 -0.75 4.32 3.98 1nmeA1 LYS 82 HB2 -0.08 0.11 0.16 -0.04 1.87 2.02 1nmeA1 LYS 82 HB3 -0.04 -0.08 0.18 -0.04 1.79 1.81 1nmeA1 LYS 82 HG2 -0.01 0.01 -0.47 -0.04 1.46 0.94 1nmeA1 LYS 82 HG3 -0.02 -0.04 -0.07 -0.04 1.46 1.30 1nmeA1 LYS 82 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 1nmeA1 LYS 82 HD3 0.01 0.18 0.02 -0.04 1.68 1.85 1nmeA1 LYS 82 HE2 0.00 0.23 0.01 -0.04 2.99 3.19 1nmeA1 LYS 82 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1nmeA1 TYR 83 H 0.26 0.45 -0.08 -0.55 8.29 8.37 1nmeA1 TYR 83 HA 0.04 0.12 0.71 -0.75 4.56 4.67 1nmeA1 TYR 83 HB2 0.17 0.00 -0.12 -0.04 3.06 3.07 1nmeA1 TYR 83 HB3 0.00 -0.07 -0.33 -0.04 2.98 2.54 1nmeA1 TYR 83 HD2 0.07 0.04 -0.46 -0.04 7.15 6.76 1nmeA1 TYR 83 HE2 0.03 0.01 -0.28 -0.04 6.85 6.57 1nmeA1 GLU 84 H 0.09 0.56 0.21 -0.55 8.60 8.91 1nmeA1 GLU 84 HA 0.05 0.09 0.69 -0.75 4.29 4.37 1nmeA1 GLU 84 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 1nmeA1 GLU 84 HB3 0.06 -0.04 0.10 -0.04 1.99 2.06 1nmeA1 GLU 84 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.10 1nmeA1 GLU 84 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 1nmeA1 VAL 85 H 0.05 0.24 0.11 -0.55 8.24 8.09 1nmeA1 VAL 85 HA -0.02 0.20 0.57 -0.75 4.13 4.13 1nmeA1 VAL 85 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 1nmeA1 VAL 85 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.73 1nmeA1 VAL 85 HG23 0.09 0.08 -0.11 -0.04 0.95 0.97 1nmeA1 ARG 86 H -0.04 0.68 0.35 -0.55 8.46 8.90 1nmeA1 ARG 86 HA -0.00 0.13 0.85 -0.75 4.34 4.57 1nmeA1 ARG 86 HB2 0.00 -0.06 0.14 -0.04 1.90 1.95 1nmeA1 ARG 86 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 1nmeA1 ARG 86 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 1nmeA1 ARG 86 HG3 0.02 0.05 -0.35 -0.04 1.67 1.35 1nmeA1 ARG 86 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.14 1nmeA1 ARG 86 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1nmeA1 ASN 87 H -0.01 0.17 0.11 -0.55 8.53 8.27 1nmeA1 ASN 87 HA -0.02 0.22 0.97 -0.75 4.76 5.17 1nmeA1 ASN 87 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.94 1nmeA1 ASN 87 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.68 1nmeA1 ASN 87 HD21 -0.01 0.11 -0.03 -0.04 7.03 7.06 1nmeA1 ASN 87 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1nmeA1 LYS 88 H -0.01 0.70 0.42 -0.55 8.42 8.97 1nmeA1 LYS 88 HA -0.00 0.14 0.84 -0.75 4.32 4.55 1nmeA1 LYS 88 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 1nmeA1 LYS 88 HB3 0.00 -0.05 -0.04 -0.04 1.79 1.66 1nmeA1 LYS 88 HG2 0.01 0.03 -0.47 -0.04 1.46 0.99 1nmeA1 LYS 88 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.30 1nmeA1 LYS 88 HD2 0.01 -0.06 0.02 -0.04 1.69 1.61 1nmeA1 LYS 88 HD3 0.00 0.15 0.08 -0.04 1.68 1.87 1nmeA1 LYS 88 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1nmeA1 LYS 88 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 1nmeA1 ASN 89 H -0.01 0.23 0.13 -0.55 8.53 8.34 1nmeA1 ASN 89 HA -0.02 0.28 1.11 -0.75 4.76 5.38 1nmeA1 ASN 89 HB2 -0.01 0.02 0.10 -0.04 2.88 2.95 1nmeA1 ASN 89 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.78 1nmeA1 ASN 89 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1nmeA1 ASN 89 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1nmeA1 ASP 90 H -0.06 0.51 0.31 -0.55 8.40 8.62 1nmeA1 ASP 90 HA -0.15 -0.02 0.46 -0.75 4.63 4.16 1nmeA1 ASP 90 HB2 -0.04 0.13 -0.13 -0.04 2.71 2.63 1nmeA1 ASP 90 HB3 -0.07 0.05 0.20 -0.04 2.70 2.85 1nmeA1 LEU 91 H -0.04 0.10 -0.10 -0.55 8.37 7.79 1nmeA1 LEU 91 HA -0.00 0.19 0.84 -0.75 4.35 4.63 1nmeA1 LEU 91 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.57 1nmeA1 LEU 91 HB3 0.02 -0.03 -0.11 -0.04 1.64 1.48 1nmeA1 LEU 91 HG 0.00 -0.05 -0.34 -0.04 1.64 1.21 1nmeA1 LEU 91 HD13 0.02 0.02 -0.19 -0.04 0.93 0.75 1nmeA1 LEU 91 HD23 0.00 0.04 -0.15 -0.04 0.89 0.75 1nmeA1 THR 92 H 0.01 0.22 0.19 -0.55 8.28 8.15 1nmeA1 THR 92 HA -0.03 -0.08 0.63 -0.75 4.39 4.16 1nmeA1 THR 92 HB -0.04 -0.02 0.14 -0.04 4.32 4.37 1nmeA1 THR 92 HG23 -0.00 0.07 0.08 -0.04 1.22 1.32 1nmeA1 ARG 93 H 0.00 0.13 0.12 -0.55 8.46 8.16 1nmeA1 ARG 93 HA 0.04 0.13 0.41 -0.75 4.34 4.16 1nmeA1 ARG 93 HB2 0.01 0.16 -0.06 -0.04 1.90 1.98 1nmeA1 ARG 93 HB3 0.03 0.11 -0.07 -0.04 1.80 1.83 1nmeA1 ARG 93 HG2 0.00 -0.23 0.03 -0.04 1.67 1.42 1nmeA1 ARG 93 HG3 0.01 0.07 -0.14 -0.04 1.67 1.57 1nmeA1 ARG 93 HD2 0.02 -0.05 -0.28 -0.04 3.22 2.86 1nmeA1 ARG 93 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 1nmeA1 GLU 94 H 0.01 0.06 -0.18 -0.55 8.60 7.94 1nmeA1 GLU 94 HA 0.03 0.15 0.39 -0.75 4.29 4.10 1nmeA1 GLU 94 HB2 0.01 -0.06 0.04 -0.04 2.09 2.04 1nmeA1 GLU 94 HB3 0.01 0.09 -0.02 -0.04 1.99 2.04 1nmeA1 GLU 94 HG2 0.01 0.09 0.00 -0.04 2.34 2.40 1nmeA1 GLU 94 HG3 0.02 0.05 -0.01 -0.04 2.34 2.35 1nmeA1 GLU 95 H 0.02 -0.00 -0.30 -0.55 8.60 7.77 1nmeA1 GLU 95 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1nmeA1 GLU 95 HB2 0.01 -0.09 0.13 -0.04 2.09 2.10 1nmeA1 GLU 95 HB3 0.01 0.08 -0.01 -0.04 1.99 2.04 1nmeA1 GLU 95 HG2 0.01 0.10 0.03 -0.04 2.34 2.43 1nmeA1 GLU 95 HG3 0.01 -0.07 0.01 -0.04 2.34 2.25 1nmeA1 ILE 96 H 0.03 0.49 -0.24 -0.55 8.25 7.99 1nmeA1 ILE 96 HA 0.06 0.05 0.42 -0.75 4.18 3.95 1nmeA1 ILE 96 HB 0.06 0.08 0.08 -0.04 1.89 2.07 1nmeA1 ILE 96 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 1nmeA1 ILE 96 HG13 0.04 0.01 -0.15 -0.04 1.21 1.08 1nmeA1 ILE 96 HG23 0.10 0.01 -0.20 -0.04 0.93 0.79 1nmeA1 ILE 96 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.72 1nmeA1 VAL 97 H 0.06 0.45 -0.14 -0.55 8.24 8.06 1nmeA1 VAL 97 HA 0.21 0.04 0.32 -0.75 4.13 3.95 1nmeA1 VAL 97 HB 0.08 0.06 0.12 -0.04 2.12 2.34 1nmeA1 VAL 97 HG13 0.24 0.01 -0.11 -0.04 0.97 1.07 1nmeA1 VAL 97 HG23 0.10 0.02 0.01 -0.04 0.95 1.04 1nmeA1 GLU 98 H 0.02 0.49 -0.18 -0.55 8.60 8.38 1nmeA1 GLU 98 HA -0.07 0.04 0.42 -0.75 4.29 3.93 1nmeA1 GLU 98 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.12 1nmeA1 GLU 98 HB3 -0.00 0.02 0.14 -0.04 1.99 2.11 1nmeA1 GLU 98 HG2 -0.03 0.03 -0.28 -0.04 2.34 2.02 1nmeA1 GLU 98 HG3 -0.03 -0.00 0.00 -0.04 2.34 2.26 1nmeA1 LEU 99 H 0.01 0.53 -0.20 -0.55 8.37 8.16 1nmeA1 LEU 99 HA -0.01 0.02 0.40 -0.75 4.35 4.00 1nmeA1 LEU 99 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1nmeA1 LEU 99 HB3 0.05 0.09 0.18 -0.04 1.64 1.91 1nmeA1 LEU 99 HG 0.08 0.02 -0.31 -0.04 1.64 1.40 1nmeA1 LEU 99 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1nmeA1 LEU 99 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1nmeA1 MET 100 H 0.04 0.54 -0.09 -0.55 8.47 8.41 1nmeA1 MET 100 HA 0.21 0.01 0.35 -0.75 4.52 4.34 1nmeA1 MET 100 HB2 0.16 0.06 0.13 -0.04 2.15 2.46 1nmeA1 MET 100 HB3 0.43 0.00 0.00 -0.04 2.03 2.42 1nmeA1 MET 100 HG2 0.20 0.00 0.03 -0.04 2.63 2.82 1nmeA1 MET 100 HG3 0.32 -0.10 -0.04 -0.04 2.56 2.70 1nmeA1 MET 100 HE3 0.22 -0.00 -0.13 -0.04 2.10 2.15 1nmeA1 ARG 101 H -0.49 0.56 -0.13 -0.55 8.46 7.85 1nmeA1 ARG 101 HA -1.31 0.05 0.43 -0.75 4.34 2.74 1nmeA1 ARG 101 HB2 -0.88 0.05 0.13 -0.04 1.90 1.16 1nmeA1 ARG 101 HB3 -0.35 0.04 0.15 -0.04 1.80 1.60 1nmeA1 ARG 101 HG2 -0.26 0.01 -0.14 -0.04 1.67 1.24 1nmeA1 ARG 101 HG3 -0.43 0.00 0.03 -0.04 1.67 1.23 1nmeA1 ARG 101 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.02 1nmeA1 ARG 101 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1nmeA1 ASP 102 H -0.19 0.58 -0.15 -0.55 8.40 8.10 1nmeA1 ASP 102 HA -0.12 0.01 0.36 -0.75 4.63 4.13 1nmeA1 ASP 102 HB2 -0.05 0.10 0.16 -0.04 2.71 2.87 1nmeA1 ASP 102 HB3 -0.05 -0.06 -0.02 -0.04 2.70 2.53 1nmeA1 VAL 103 H -0.04 0.58 -0.12 -0.55 8.24 8.11 1nmeA1 VAL 103 HA 0.05 -0.01 0.45 -0.75 4.13 3.86 1nmeA1 VAL 103 HB 0.22 0.07 0.13 -0.04 2.12 2.49 1nmeA1 VAL 103 HG13 0.33 -0.01 -0.14 -0.04 0.97 1.11 1nmeA1 VAL 103 HG23 0.13 0.00 -0.00 -0.04 0.95 1.04 1nmeA1 SER 104 H -0.26 0.58 -0.17 -0.55 8.46 8.07 1nmeA1 SER 104 HA -0.29 -0.00 0.39 -0.75 4.49 3.84 1nmeA1 SER 104 HB2 -0.68 0.14 0.02 -0.04 3.95 3.39 1nmeA1 SER 104 HB3 -1.32 -0.07 -0.00 -0.04 3.93 2.50 1nmeA1 LYS 105 H -0.12 0.23 -0.57 -0.55 8.42 7.41 1nmeA1 LYS 105 HA -0.06 0.11 0.75 -0.75 4.32 4.36 1nmeA1 LYS 105 HB2 -0.09 0.08 0.12 -0.04 1.87 1.94 1nmeA1 LYS 105 HB3 -0.06 -0.12 0.11 -0.04 1.79 1.68 1nmeA1 LYS 105 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.32 1nmeA1 LYS 105 HG3 -0.14 0.09 -0.07 -0.04 1.46 1.30 1nmeA1 LYS 105 HD2 -0.13 -0.06 -0.09 -0.04 1.69 1.37 1nmeA1 LYS 105 HD3 -0.11 -0.02 -0.12 -0.04 1.68 1.38 1nmeA1 LYS 105 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1nmeA1 LYS 105 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1nmeA1 GLU 106 H -0.01 0.34 -0.22 -0.55 8.60 8.16 1nmeA1 GLU 106 HA -0.07 -0.01 0.53 -0.75 4.29 3.99 1nmeA1 GLU 106 HB2 -0.34 0.14 0.00 -0.04 2.09 1.85 1nmeA1 GLU 106 HB3 -0.24 -0.07 0.01 -0.04 1.99 1.65 1nmeA1 GLU 106 HG2 -0.07 -0.06 0.03 -0.04 2.34 2.20 1nmeA1 GLU 106 HG3 -0.04 0.17 0.13 -0.04 2.34 2.55 1nmeA1 ASP 107 H -0.10 0.10 0.13 -0.55 8.40 7.99 1nmeA1 ASP 107 HA -0.00 0.12 0.76 -0.75 4.63 4.76 1nmeA1 ASP 107 HB2 -0.03 0.06 0.13 -0.04 2.71 2.84 1nmeA1 ASP 107 HB3 -0.04 -0.01 0.22 -0.04 2.70 2.83 1nmeA1 HIS 108 H 0.15 0.25 0.04 -0.55 8.41 8.30 1nmeA1 HIS 108 HA -0.01 0.12 0.70 -0.75 4.63 4.69 1nmeA1 HIS 108 HB2 -0.03 0.06 -0.21 -0.04 3.26 3.04 1nmeA1 HIS 108 HB3 -0.03 0.06 0.06 -0.04 3.20 3.25 1nmeA1 HIS 108 HD2 -0.04 0.20 -0.14 -0.04 6.97 6.94 1nmeA1 HIS 108 HE1 0.09 -0.10 -0.05 -0.04 7.75 7.64 1nmeA1 SER 109 H 0.02 0.00 -0.35 -0.55 8.46 7.59 1nmeA1 SER 109 HA 0.01 0.20 0.34 -0.75 4.49 4.29 1nmeA1 SER 109 HB2 0.03 -0.06 0.05 -0.04 3.95 3.92 1nmeA1 SER 109 HB3 0.05 0.04 -0.02 -0.04 3.93 3.96 1nmeA1 LYS 110 H 0.02 0.04 -0.28 -0.55 8.42 7.65 1nmeA1 LYS 110 HA 0.17 0.18 0.67 -0.75 4.32 4.58 1nmeA1 LYS 110 HB2 0.03 -0.00 0.02 -0.04 1.87 1.87 1nmeA1 LYS 110 HB3 0.07 -0.04 0.16 -0.04 1.79 1.94 1nmeA1 LYS 110 HG2 0.08 0.05 -0.01 -0.04 1.46 1.54 1nmeA1 LYS 110 HG3 0.05 -0.07 -0.06 -0.04 1.46 1.33 1nmeA1 LYS 110 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1nmeA1 LYS 110 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1nmeA1 LYS 110 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 1nmeA1 LYS 110 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 1nmeA1 ARG 111 H -0.09 0.65 -0.41 -0.55 8.46 8.06 1nmeA1 ARG 111 HA -0.02 0.18 0.77 -0.75 4.34 4.51 1nmeA1 ARG 111 HB2 0.07 0.17 0.09 -0.04 1.90 2.19 1nmeA1 ARG 111 HB3 0.05 0.02 -0.03 -0.04 1.80 1.80 1nmeA1 ARG 111 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.44 1nmeA1 ARG 111 HG3 0.01 -0.13 -0.27 -0.04 1.67 1.24 1nmeA1 ARG 111 HD2 0.06 0.02 0.00 -0.04 3.22 3.26 1nmeA1 ARG 111 HD3 0.16 -0.12 0.02 -0.04 3.22 3.23 1nmeA1 SER 112 H -0.04 0.43 0.13 -0.55 8.46 8.43 1nmeA1 SER 112 HA -0.30 0.07 0.54 -0.75 4.49 4.05 1nmeA1 SER 112 HB2 0.00 0.11 0.24 -0.04 3.95 4.26 1nmeA1 SER 112 HB3 0.10 -0.03 0.18 -0.04 3.93 4.14 1nmeA1 SER 113 H -0.00 0.31 0.14 -0.55 8.46 8.36 1nmeA1 SER 113 HA -0.04 0.18 0.70 -0.75 4.49 4.58 1nmeA1 SER 113 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 1nmeA1 SER 113 HB3 0.00 0.01 -0.19 -0.04 3.93 3.72 1nmeA1 PHE 114 H 0.02 0.59 0.34 -0.55 8.34 8.74 1nmeA1 PHE 114 HA -0.05 0.11 0.81 -0.75 4.62 4.74 1nmeA1 PHE 114 HB2 -0.19 0.07 -0.05 -0.04 3.15 2.93 1nmeA1 PHE 114 HB3 -0.25 -0.02 0.10 -0.04 3.06 2.85 1nmeA1 PHE 114 HD2 -0.37 -0.05 -0.07 -0.04 7.28 6.74 1nmeA1 PHE 114 HE2 -0.56 -0.06 -0.14 -0.04 7.38 6.58 1nmeA1 PHE 114 HZ -0.20 -0.08 -0.12 -0.04 7.32 6.88 1nmeA1 VAL 115 H -0.86 0.68 0.27 -0.55 8.24 7.78 1nmeA1 VAL 115 HA -0.76 0.25 1.06 -0.75 4.13 3.93 1nmeA1 VAL 115 HB -0.83 -0.01 0.13 -0.04 2.12 1.37 1nmeA1 VAL 115 HG13 -0.85 -0.03 -0.19 -0.04 0.97 -0.15 1nmeA1 VAL 115 HG23 -0.53 0.00 -0.23 -0.04 0.95 0.16 1nmeA1 CYS 116 H -0.86 0.72 0.34 -0.55 8.50 8.15 1nmeA1 CYS 116 HA -0.51 0.23 0.91 -0.75 4.58 4.45 1nmeA1 CYS 116 HB2 -0.51 0.03 -0.06 -0.04 2.97 2.39 1nmeA1 CYS 116 HB3 -0.82 -0.01 0.09 -0.04 2.97 2.19 1nmeA1 VAL 117 H -0.26 0.84 0.35 -0.55 8.24 8.63 1nmeA1 VAL 117 HA -0.13 0.25 1.12 -0.75 4.13 4.62 1nmeA1 VAL 117 HB -0.15 -0.09 0.10 -0.04 2.12 1.93 1nmeA1 VAL 117 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 1nmeA1 VAL 117 HG23 -0.36 0.01 -0.19 -0.04 0.95 0.36 1nmeA1 LEU 118 H -0.01 0.76 0.39 -0.55 8.37 8.96 1nmeA1 LEU 118 HA 0.02 0.14 1.03 -0.75 4.35 4.79 1nmeA1 LEU 118 HB2 0.05 -0.03 0.10 -0.04 1.64 1.72 1nmeA1 LEU 118 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 1nmeA1 LEU 118 HG 0.08 0.02 -0.30 -0.04 1.64 1.39 1nmeA1 LEU 118 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.85 1nmeA1 LEU 118 HD23 0.08 0.02 -0.12 -0.04 0.89 0.82 1nmeA1 LEU 119 H 0.03 0.63 0.32 -0.55 8.37 8.80 1nmeA1 LEU 119 HA 0.03 0.29 1.05 -0.75 4.35 4.95 1nmeA1 LEU 119 HB2 0.02 -0.13 0.36 -0.04 1.64 1.85 1nmeA1 LEU 119 HB3 0.01 -0.01 0.12 -0.04 1.64 1.73 1nmeA1 LEU 119 HG -0.01 0.03 -0.25 -0.04 1.64 1.38 1nmeA1 LEU 119 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1nmeA1 LEU 119 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.71 1nmeA1 SER 120 H 0.05 0.72 0.36 -0.55 8.46 9.05 1nmeA1 SER 120 HA 0.18 0.14 0.60 -0.75 4.49 4.65 1nmeA1 SER 120 HB2 0.17 -0.02 -0.23 -0.04 3.95 3.83 1nmeA1 SER 120 HB3 0.20 0.02 0.02 -0.04 3.93 4.14 1nmeA1 HIS 121 H 0.13 0.13 0.18 -0.55 8.41 8.30 1nmeA1 HIS 121 HA 0.01 0.08 0.81 -0.75 4.63 4.77 1nmeA1 HIS 121 HB2 -0.29 -0.03 0.06 -0.04 3.26 2.97 1nmeA1 HIS 121 HB3 -0.22 0.03 0.08 -0.04 3.20 3.05 1nmeA1 HIS 121 HD2 -2.04 -0.02 -0.06 -0.04 6.97 4.81 1nmeA1 HIS 121 HE1 -0.15 -0.01 -0.00 -0.04 7.75 7.54 1nmeA1 GLY 122 H 0.22 0.22 0.27 -0.55 8.43 8.59 1nmeA1 GLY 122 HA2 0.31 -0.04 0.31 -0.51 4.01 4.07 1nmeA1 GLY 122 HA3 0.14 0.22 0.42 -0.51 4.01 4.28 1nmeA1 GLU 123 H 0.05 0.39 0.16 -0.55 8.60 8.65 1nmeA1 GLU 123 HA 0.07 -0.01 0.28 -0.75 4.29 3.89 1nmeA1 GLU 123 HB2 0.06 -0.01 -0.12 -0.04 2.09 1.98 1nmeA1 GLU 123 HB3 0.05 -0.05 0.04 -0.04 1.99 1.99 1nmeA1 GLU 123 HG2 0.09 -0.02 0.00 -0.04 2.34 2.37 1nmeA1 GLU 123 HG3 0.24 0.06 -0.41 -0.04 2.34 2.19 1nmeA1 GLU 124 H 0.02 0.14 -0.09 -0.55 8.60 8.12 1nmeA1 GLU 124 HA 0.01 0.03 0.41 -0.75 4.29 3.99 1nmeA1 GLU 124 HB2 0.01 0.21 0.20 -0.04 2.09 2.47 1nmeA1 GLU 124 HB3 -0.00 -0.04 0.15 -0.04 1.99 2.06 1nmeA1 GLU 124 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 1nmeA1 GLU 124 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.19 1nmeA1 GLY 125 H -0.01 0.18 0.27 -0.55 8.43 8.32 1nmeA1 GLY 125 HA2 -0.03 0.00 0.38 -0.51 4.01 3.85 1nmeA1 GLY 125 HA3 -0.03 0.08 0.43 -0.51 4.01 3.97 1nmeA1 ILE 126 H -0.04 0.66 -0.16 -0.55 8.25 8.17 1nmeA1 ILE 126 HA -0.11 0.14 0.98 -0.75 4.18 4.44 1nmeA1 ILE 126 HB -0.11 -0.08 -0.17 -0.04 1.89 1.49 1nmeA1 ILE 126 HG12 -0.14 -0.04 -0.21 -0.04 1.49 1.05 1nmeA1 ILE 126 HG13 -0.08 -0.00 -0.54 -0.04 1.21 0.55 1nmeA1 ILE 126 HG23 -0.53 -0.02 -0.27 -0.04 0.93 0.07 1nmeA1 ILE 126 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.63 1nmeA1 ILE 127 H -0.12 0.63 0.32 -0.55 8.25 8.52 1nmeA1 ILE 127 HA 0.03 0.25 0.80 -0.75 4.18 4.51 1nmeA1 ILE 127 HB 0.02 -0.01 -0.09 -0.04 1.89 1.77 1nmeA1 ILE 127 HG12 0.08 -0.06 -0.14 -0.04 1.49 1.32 1nmeA1 ILE 127 HG13 0.12 0.08 -0.08 -0.04 1.21 1.29 1nmeA1 ILE 127 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 1nmeA1 ILE 127 HD13 0.08 0.02 -0.14 -0.04 0.88 0.80 1nmeA1 PHE 128 H 0.30 0.65 0.16 -0.55 8.34 8.90 1nmeA1 PHE 128 HA 0.10 0.02 0.84 -0.75 4.62 4.83 1nmeA1 PHE 128 HB2 0.17 -0.02 0.04 -0.04 3.15 3.30 1nmeA1 PHE 128 HB3 0.22 0.18 -0.09 -0.04 3.06 3.33 1nmeA1 PHE 128 HD2 0.05 -0.00 -0.57 -0.04 7.28 6.71 1nmeA1 PHE 128 HE2 -0.01 0.01 -0.24 -0.04 7.38 7.11 1nmeA1 PHE 128 HZ -0.02 0.03 -0.15 -0.04 7.32 7.14 1nmeA1 GLY 129 H 0.14 0.40 0.30 -0.55 8.43 8.72 1nmeA1 GLY 129 HA2 0.12 0.25 0.69 -0.51 4.01 4.56 1nmeA1 GLY 129 HA3 0.09 -0.19 0.25 -0.51 4.01 3.64 1nmeA1 THR 130 H -0.01 0.53 0.11 -0.55 8.28 8.37 1nmeA1 THR 130 HA -0.03 0.15 0.33 -0.75 4.39 4.07 1nmeA1 THR 130 HB 0.12 -0.02 0.13 -0.04 4.32 4.50 1nmeA1 THR 130 HG23 -0.24 0.09 -0.14 -0.04 1.22 0.88 1nmeA1 ASN 131 H -0.02 -0.12 -0.36 -0.55 8.53 7.48 1nmeA1 ASN 131 HA -0.16 0.21 0.96 -0.75 4.76 5.02 1nmeA1 ASN 131 HB2 -0.26 0.08 0.14 -0.04 2.88 2.80 1nmeA1 ASN 131 HB3 -0.81 -0.00 -0.06 -0.04 2.79 1.87 1nmeA1 ASN 131 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 1nmeA1 ASN 131 HD22 -0.08 0.11 0.02 -0.04 7.74 7.75 1nmeA1 GLY 132 H 0.17 0.26 -0.09 -0.55 8.43 8.23 1nmeA1 GLY 132 HA2 0.26 0.11 0.23 -0.51 4.01 4.10 1nmeA1 GLY 132 HA3 0.10 0.16 0.62 -0.51 4.01 4.39 1nmeA1 PRO 133 HA -0.48 0.13 0.45 -0.51 4.44 4.03 1nmeA1 PRO 133 HB2 -0.30 0.02 -0.13 -0.04 2.28 1.83 1nmeA1 PRO 133 HB3 -0.77 0.04 -0.04 -0.04 2.02 1.20 1nmeA1 PRO 133 HG2 -0.06 0.03 0.02 -0.04 2.03 1.98 1nmeA1 PRO 133 HG3 -0.01 0.08 0.01 -0.04 2.03 2.08 1nmeA1 PRO 133 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 1nmeA1 PRO 133 HD3 0.21 0.16 0.17 -0.04 3.65 4.16 1nmeA1 VAL 134 H -0.22 0.79 0.36 -0.55 8.24 8.62 1nmeA1 VAL 134 HA -0.05 0.12 0.70 -0.75 4.13 4.14 1nmeA1 VAL 134 HB -0.02 0.02 0.06 -0.04 2.12 2.13 1nmeA1 VAL 134 HG13 0.02 0.05 -0.10 -0.04 0.97 0.90 1nmeA1 VAL 134 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.85 1nmeA1 ASP 135 H -0.06 0.16 0.09 -0.55 8.40 8.04 1nmeA1 ASP 135 HA -0.08 0.23 0.75 -0.75 4.63 4.77 1nmeA1 ASP 135 HB2 -0.06 -0.02 0.18 -0.04 2.71 2.77 1nmeA1 ASP 135 HB3 -0.07 -0.10 0.09 -0.04 2.70 2.58 1nmeA1 LEU 136 H -0.07 0.79 0.38 -0.55 8.37 8.93 1nmeA1 LEU 136 HA -0.05 0.06 0.41 -0.75 4.35 4.02 1nmeA1 LEU 136 HB2 -0.06 0.05 0.06 -0.04 1.64 1.65 1nmeA1 LEU 136 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 1nmeA1 LEU 136 HG -0.04 -0.03 -0.29 -0.04 1.64 1.24 1nmeA1 LEU 136 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.72 1nmeA1 LEU 136 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 1nmeA1 LYS 137 H -0.08 0.15 -0.16 -0.55 8.42 7.78 1nmeA1 LYS 137 HA -0.12 0.09 0.37 -0.75 4.32 3.91 1nmeA1 LYS 137 HB2 -0.07 0.01 0.10 -0.04 1.87 1.87 1nmeA1 LYS 137 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.67 1nmeA1 LYS 137 HG2 -0.07 0.03 -0.01 -0.04 1.46 1.37 1nmeA1 LYS 137 HG3 -0.09 0.01 -0.01 -0.04 1.46 1.32 1nmeA1 LYS 137 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.55 1nmeA1 LYS 137 HD3 -0.06 0.00 0.01 -0.04 1.68 1.58 1nmeA1 LYS 137 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.91 1nmeA1 LYS 137 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.88 1nmeA1 LYS 138 H -0.09 0.15 -0.39 -0.55 8.42 7.54 1nmeA1 LYS 138 HA -0.24 0.08 0.38 -0.75 4.32 3.79 1nmeA1 LYS 138 HB2 -0.09 -0.07 0.09 -0.04 1.87 1.75 1nmeA1 LYS 138 HB3 -0.05 0.14 0.10 -0.04 1.79 1.93 1nmeA1 LYS 138 HG2 -0.01 0.01 -0.17 -0.04 1.46 1.25 1nmeA1 LYS 138 HG3 -0.22 0.03 0.02 -0.04 1.46 1.25 1nmeA1 LYS 138 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1nmeA1 LYS 138 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.60 1nmeA1 LYS 138 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 1nmeA1 LYS 138 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1nmeA1 ILE 139 H -0.04 0.25 -0.21 -0.55 8.25 7.70 1nmeA1 ILE 139 HA 0.30 0.06 0.44 -0.75 4.18 4.22 1nmeA1 ILE 139 HB 0.01 0.12 0.11 -0.04 1.89 2.10 1nmeA1 ILE 139 HG12 0.18 0.00 -0.10 -0.04 1.49 1.53 1nmeA1 ILE 139 HG13 0.08 -0.03 -0.06 -0.04 1.21 1.16 1nmeA1 ILE 139 HG23 0.26 0.00 -0.21 -0.04 0.93 0.94 1nmeA1 ILE 139 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 1nmeA1 THR 140 H -0.13 0.47 -0.11 -0.55 8.28 7.96 1nmeA1 THR 140 HA -0.06 0.11 0.25 -0.75 4.39 3.94 1nmeA1 THR 140 HB -0.36 0.01 -0.02 -0.04 4.32 3.91 1nmeA1 THR 140 HG23 -0.97 0.02 -0.06 -0.04 1.22 0.17 1nmeA1 ASN 141 H -0.16 0.51 -0.23 -0.55 8.53 8.10 1nmeA1 ASN 141 HA -0.08 -0.02 0.42 -0.75 4.76 4.32 1nmeA1 ASN 141 HB2 -0.31 0.14 0.12 -0.04 2.88 2.79 1nmeA1 ASN 141 HB3 -0.23 -0.03 -0.03 -0.04 2.79 2.47 1nmeA1 ASN 141 HD21 -0.10 -0.07 -0.04 -0.04 7.03 6.78 1nmeA1 ASN 141 HD22 -0.16 -0.01 -0.07 -0.04 7.74 7.46 1nmeA1 PHE 142 H -0.18 0.32 -0.47 -0.55 8.34 7.46 1nmeA1 PHE 142 HA -0.17 0.02 0.32 -0.75 4.62 4.03 1nmeA1 PHE 142 HB2 -0.37 0.13 -0.03 -0.04 3.15 2.84 1nmeA1 PHE 142 HB3 -0.57 0.04 -0.03 -0.04 3.06 2.46 1nmeA1 PHE 142 HD2 -0.04 0.07 0.02 -0.04 7.28 7.29 1nmeA1 PHE 142 HE2 -0.02 -0.09 -0.02 -0.04 7.38 7.20 1nmeA1 PHE 142 HZ -0.02 -0.10 -0.02 -0.04 7.32 7.13 1nmeA1 PHE 143 H 0.22 0.39 -0.54 -0.55 8.34 7.87 1nmeA1 PHE 143 HA -0.02 0.20 0.67 -0.75 4.62 4.72 1nmeA1 PHE 143 HB2 0.15 0.04 0.01 -0.04 3.15 3.32 1nmeA1 PHE 143 HB3 0.01 -0.00 0.07 -0.04 3.06 3.10 1nmeA1 PHE 143 HD2 -0.13 0.06 -0.05 -0.04 7.28 7.12 1nmeA1 PHE 143 HE2 -0.35 -0.01 -0.14 -0.04 7.38 6.84 1nmeA1 PHE 143 HZ -0.12 -0.06 -0.06 -0.04 7.32 7.04 1nmeA1 ARG 144 H 0.04 0.37 -0.26 -0.55 8.46 8.06 1nmeA1 ARG 144 HA 0.05 0.03 0.44 -0.75 4.34 4.10 1nmeA1 ARG 144 HB2 -0.01 0.19 0.11 -0.04 1.90 2.14 1nmeA1 ARG 144 HB3 0.00 -0.21 0.01 -0.04 1.80 1.55 1nmeA1 ARG 144 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.65 1nmeA1 ARG 144 HG3 -0.02 0.05 0.10 -0.04 1.67 1.76 1nmeA1 ARG 144 HD2 -0.04 -0.05 0.03 -0.04 3.22 3.12 1nmeA1 ARG 144 HD3 -0.06 0.12 0.08 -0.04 3.22 3.32 1nmeA1 GLY 145 H 0.03 0.11 0.17 -0.55 8.43 8.20 1nmeA1 GLY 145 HA2 0.03 0.19 0.32 -0.51 4.01 4.04 1nmeA1 GLY 145 HA3 0.03 0.00 0.34 -0.51 4.01 3.87 1nmeA1 ASP 146 H 0.01 -0.00 -0.29 -0.55 8.40 7.57 1nmeA1 ASP 146 HA 0.00 0.20 0.71 -0.75 4.63 4.79 1nmeA1 ASP 146 HB2 -0.00 0.03 0.07 -0.04 2.71 2.76 1nmeA1 ASP 146 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 1nmeA1 ARG 147 H -0.00 0.28 -0.41 -0.55 8.46 7.77 1nmeA1 ARG 147 HA -0.01 0.16 0.89 -0.75 4.34 4.62 1nmeA1 ARG 147 HB2 -0.02 0.09 -0.05 -0.04 1.90 1.88 1nmeA1 ARG 147 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 1nmeA1 ARG 147 HG2 -0.01 0.02 -0.16 -0.04 1.67 1.48 1nmeA1 ARG 147 HG3 -0.02 -0.18 -0.17 -0.04 1.67 1.26 1nmeA1 ARG 147 HD2 -0.05 0.23 -0.03 -0.04 3.22 3.32 1nmeA1 ARG 147 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1nmeA1 CYS 148 H -0.02 0.52 -0.15 -0.55 8.50 8.31 1nmeA1 CYS 148 HA -0.05 0.25 0.91 -0.75 4.58 4.93 1nmeA1 CYS 148 HB2 -0.18 0.24 0.13 -0.04 2.97 3.11 1nmeA1 CYS 148 HB3 -0.03 0.02 0.13 -0.04 2.97 3.06 1nmeA1 ARG 149 H -0.01 0.24 -0.08 -0.55 8.46 8.06 1nmeA1 ARG 149 HA 0.01 0.18 0.25 -0.75 4.34 4.02 1nmeA1 ARG 149 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 1nmeA1 ARG 149 HB3 0.01 -0.00 0.05 -0.04 1.80 1.82 1nmeA1 ARG 149 HG2 0.00 0.06 -0.12 -0.04 1.67 1.57 1nmeA1 ARG 149 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 1nmeA1 ARG 149 HD2 0.01 0.09 0.07 -0.04 3.22 3.36 1nmeA1 ARG 149 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 1nmeA1 SER 150 H 0.02 0.13 -0.21 -0.55 8.46 7.85 1nmeA1 SER 150 HA 0.02 0.17 0.50 -0.75 4.49 4.43 1nmeA1 SER 150 HB2 0.06 -0.04 -0.03 -0.04 3.95 3.90 1nmeA1 SER 150 HB3 0.04 -0.01 0.08 -0.04 3.93 4.01 1nmeA1 LEU 151 H -0.02 0.37 -0.42 -0.55 8.37 7.75 1nmeA1 LEU 151 HA -0.05 0.29 0.79 -0.75 4.35 4.62 1nmeA1 LEU 151 HB2 -0.06 0.08 0.01 -0.04 1.64 1.62 1nmeA1 LEU 151 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.57 1nmeA1 LEU 151 HG -0.37 -0.11 -0.29 -0.04 1.64 0.83 1nmeA1 LEU 151 HD13 -0.46 -0.02 -0.09 -0.04 0.93 0.32 1nmeA1 LEU 151 HD23 -0.10 0.05 -0.16 -0.04 0.89 0.64 1nmeA1 THR 152 H 0.01 0.23 -0.16 -0.55 8.28 7.80 1nmeA1 THR 152 HA 0.03 -0.07 0.50 -0.75 4.39 4.09 1nmeA1 THR 152 HB 0.03 0.06 0.16 -0.04 4.32 4.53 1nmeA1 THR 152 HG23 0.04 -0.05 0.02 -0.04 1.22 1.18 1nmeA1 GLY 153 H 0.06 0.04 0.21 -0.55 8.43 8.19 1nmeA1 GLY 153 HA2 0.12 -0.09 0.35 -0.51 4.01 3.89 1nmeA1 GLY 153 HA3 0.10 0.07 0.51 -0.51 4.01 4.18 1nmeA1 LYS 154 H 0.02 0.54 -0.27 -0.55 8.42 8.16 1nmeA1 LYS 154 HA -0.06 0.13 0.85 -0.75 4.32 4.49 1nmeA1 LYS 154 HB2 -0.06 0.02 -0.01 -0.04 1.87 1.79 1nmeA1 LYS 154 HB3 -0.10 0.16 0.01 -0.04 1.79 1.83 1nmeA1 LYS 154 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.36 1nmeA1 LYS 154 HG3 -0.01 -0.04 -0.34 -0.04 1.46 1.03 1nmeA1 LYS 154 HD2 -0.11 -0.06 -0.01 -0.04 1.69 1.48 1nmeA1 LYS 154 HD3 -0.23 0.08 -0.11 -0.04 1.68 1.38 1nmeA1 LYS 154 HE2 -0.81 -0.10 0.04 -0.04 2.99 2.08 1nmeA1 LYS 154 HE3 -0.13 -0.13 -0.04 -0.04 2.99 2.65 1nmeA1 PRO 155 HA -0.23 -0.02 0.52 -0.51 4.44 4.20 1nmeA1 PRO 155 HB2 -0.21 -0.02 -0.03 -0.04 2.28 1.98 1nmeA1 PRO 155 HB3 -0.67 -0.03 0.09 -0.04 2.02 1.38 1nmeA1 PRO 155 HG2 -0.21 0.01 0.16 -0.04 2.03 1.95 1nmeA1 PRO 155 HG3 -0.53 -0.02 0.09 -0.04 2.03 1.52 1nmeA1 PRO 155 HD2 -0.25 0.50 0.40 -0.04 3.68 4.28 1nmeA1 PRO 155 HD3 -1.06 0.07 0.25 -0.04 3.65 2.87 1nmeA1 LYS 156 H -0.01 0.15 0.21 -0.55 8.42 8.21 1nmeA1 LYS 156 HA -0.02 0.21 0.92 -0.75 4.32 4.68 1nmeA1 LYS 156 HB2 0.17 -0.08 0.16 -0.04 1.87 2.08 1nmeA1 LYS 156 HB3 0.21 -0.04 -0.01 -0.04 1.79 1.90 1nmeA1 LYS 156 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.37 1nmeA1 LYS 156 HG3 0.03 0.21 -0.25 -0.04 1.46 1.41 1nmeA1 LYS 156 HD2 0.20 -0.11 -0.02 -0.04 1.69 1.72 1nmeA1 LYS 156 HD3 0.10 0.06 -0.02 -0.04 1.68 1.78 1nmeA1 LYS 156 HE2 0.09 -0.14 0.05 -0.04 2.99 2.95 1nmeA1 LYS 156 HE3 0.09 -0.08 -0.00 -0.04 2.99 2.96 1nmeA1 LEU 157 H -0.30 0.76 0.30 -0.55 8.37 8.58 1nmeA1 LEU 157 HA -0.03 0.09 0.70 -0.75 4.35 4.36 1nmeA1 LEU 157 HB2 -0.28 -0.05 0.15 -0.04 1.64 1.42 1nmeA1 LEU 157 HB3 -0.11 -0.03 -0.04 -0.04 1.64 1.43 1nmeA1 LEU 157 HG -0.12 0.16 -0.12 -0.04 1.64 1.52 1nmeA1 LEU 157 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.76 1nmeA1 LEU 157 HD23 -0.03 -0.01 -0.28 -0.04 0.89 0.52 1nmeA1 PHE 158 H 0.15 0.21 0.17 -0.55 8.34 8.32 1nmeA1 PHE 158 HA -0.14 0.31 1.05 -0.75 4.62 5.09 1nmeA1 PHE 158 HB2 -0.03 -0.02 0.11 -0.04 3.15 3.17 1nmeA1 PHE 158 HB3 -0.04 -0.03 -0.04 -0.04 3.06 2.91 1nmeA1 PHE 158 HD2 -0.04 0.02 -0.17 -0.04 7.28 7.05 1nmeA1 PHE 158 HE2 -0.02 0.03 -0.19 -0.04 7.38 7.15 1nmeA1 PHE 158 HZ -0.45 0.06 -0.15 -0.04 7.32 6.74 1nmeA1 ILE 159 H -0.10 0.74 0.35 -0.55 8.25 8.70 1nmeA1 ILE 159 HA 0.00 0.12 0.76 -0.75 4.18 4.30 1nmeA1 ILE 159 HB -0.12 -0.02 0.13 -0.04 1.89 1.83 1nmeA1 ILE 159 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.34 1nmeA1 ILE 159 HG13 -0.12 -0.04 -0.34 -0.04 1.21 0.67 1nmeA1 ILE 159 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.75 1nmeA1 ILE 159 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 1nmeA1 ILE 160 H 0.02 0.22 0.12 -0.55 8.25 8.07 1nmeA1 ILE 160 HA 0.03 0.23 1.10 -0.75 4.18 4.78 1nmeA1 ILE 160 HB 0.03 0.00 0.09 -0.04 1.89 1.98 1nmeA1 ILE 160 HG12 0.07 0.03 -0.28 -0.04 1.49 1.26 1nmeA1 ILE 160 HG13 0.08 -0.06 -0.67 -0.04 1.21 0.52 1nmeA1 ILE 160 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.69 1nmeA1 ILE 160 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 1nmeA1 GLN 161 H 0.02 0.66 0.30 -0.55 8.47 8.91 1nmeA1 GLN 161 HA 0.02 0.10 0.87 -0.75 4.36 4.59 1nmeA1 GLN 161 HB2 0.01 -0.01 0.06 -0.04 2.15 2.16 1nmeA1 GLN 161 HB3 0.01 0.02 0.29 -0.04 2.02 2.30 1nmeA1 GLN 161 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1nmeA1 GLN 161 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.28 1nmeA1 GLN 161 HE21 0.00 -0.00 -0.08 -0.04 6.97 6.86 1nmeA1 GLN 161 HE22 -0.00 -0.02 -0.15 -0.04 7.69 7.48 1nmeA1 ALA 162 H 0.02 0.38 0.11 -0.55 8.40 8.37 1nmeA1 ALA 162 HA 0.03 0.17 0.53 -0.75 4.34 4.31 1nmeA1 ALA 162 HB3 0.07 -0.01 -0.22 -0.04 1.41 1.22 1nmeA1 CYS 163 H 0.06 0.05 0.18 -0.55 8.50 8.25 1nmeA1 CYS 163 HA 0.03 0.09 0.64 -0.75 4.58 4.59 1nmeA1 CYS 163 HB2 0.07 0.12 0.22 -0.04 2.97 3.35 1nmeA1 CYS 163 HB3 0.04 0.06 0.22 -0.04 2.97 3.25 1nmeA1 ARG 164 H 0.03 0.19 0.11 -0.55 8.46 8.23 1nmeA1 ARG 164 HA 0.03 0.17 0.36 -0.75 4.34 4.15 1nmeA1 ARG 164 HB2 0.02 0.02 0.07 -0.04 1.90 1.96 1nmeA1 ARG 164 HB3 0.01 -0.06 0.17 -0.04 1.80 1.88 1nmeA1 ARG 164 HG2 0.02 -0.00 -0.09 -0.04 1.67 1.55 1nmeA1 ARG 164 HG3 0.02 0.13 -0.34 -0.04 1.67 1.44 1nmeA1 ARG 164 HD2 0.01 0.06 -0.02 -0.04 3.22 3.24 1nmeA1 ARG 164 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 1nmeA1 GLY 165 H 0.04 0.30 -0.04 -0.55 8.43 8.18 1nmeA1 GLY 165 HA2 0.03 0.04 0.41 -0.51 4.01 3.98 1nmeA1 GLY 165 HA3 0.02 0.13 0.55 -0.51 4.01 4.19 1nmeA1 THR 166 H 0.01 0.11 0.18 -0.55 8.28 8.03 1nmeA1 THR 166 HA 0.01 0.26 0.95 -0.75 4.39 4.86 1nmeA1 THR 166 HB 0.00 0.04 0.13 -0.04 4.32 4.45 1nmeA1 THR 166 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 1nmeA1 GLU 167 H 0.01 -0.04 0.02 -0.55 8.60 8.05 1nmeA1 GLU 167 HA 0.00 0.07 0.42 -0.75 4.29 4.03 1nmeA1 GLU 167 HB2 0.01 -0.02 0.01 -0.04 2.09 2.05 1nmeA1 GLU 167 HB3 0.01 0.08 -0.01 -0.04 1.99 2.02 1nmeA1 GLU 167 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 1nmeA1 GLU 167 HG3 0.01 -0.12 0.09 -0.04 2.34 2.27 1nmeA1 LEU 168 H 0.00 0.17 0.21 -0.55 8.37 8.21 1nmeA1 LEU 168 HA 0.01 0.15 0.82 -0.75 4.35 4.58 1nmeA1 LEU 168 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1nmeA1 LEU 168 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 1nmeA1 LEU 168 HG 0.00 0.12 -0.22 -0.04 1.64 1.50 1nmeA1 LEU 168 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1nmeA1 LEU 168 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 1nmeA1 ASP 169 H 0.00 0.21 0.10 -0.55 8.40 8.17 1nmeA1 ASP 169 HA 0.00 0.10 0.77 -0.75 4.63 4.75 1nmeA1 ASP 169 HB2 0.01 0.03 0.03 -0.04 2.71 2.73 1nmeA1 ASP 169 HB3 0.00 0.04 0.16 -0.04 2.70 2.86 1nmeA1 CYS 170 H 0.00 0.19 0.16 -0.55 8.50 8.30 1nmeA1 CYS 170 HA 0.00 0.08 0.39 -0.75 4.58 4.30 1nmeA1 CYS 170 HB2 0.00 0.00 0.11 -0.04 2.97 3.04 1nmeA1 CYS 170 HB3 0.00 0.00 0.09 -0.04 2.97 3.02 1nmeA1 GLY 171 H 0.00 -0.09 -0.27 -0.55 8.43 7.52 1nmeA1 GLY 171 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 1nmeA1 GLY 171 HA3 0.00 0.13 0.32 -0.51 4.01 3.95 1nmeA1 ILE 172 H 0.00 0.22 0.12 -0.55 8.25 8.04 1nmeA1 ILE 172 HA 0.00 0.13 0.64 -0.75 4.18 4.20 1nmeA1 ILE 172 HB 0.00 0.03 -0.06 -0.04 1.89 1.82 1nmeA1 ILE 172 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.38 1nmeA1 ILE 172 HG13 0.00 0.31 -0.16 -0.04 1.21 1.32 1nmeA1 ILE 172 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 1nmeA1 ILE 172 HD13 0.00 -0.05 0.10 -0.04 0.88 0.89 1nmeA1 GLU 173 H 0.00 0.13 0.09 -0.55 8.60 8.28 1nmeA1 GLU 173 HA 0.00 0.06 0.61 -0.75 4.29 4.21 1nmeA1 GLU 173 HB2 0.00 -0.02 0.13 -0.04 2.09 2.17 1nmeA1 GLU 173 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 1nmeA1 GLU 173 HG2 0.00 0.01 0.04 -0.04 2.34 2.36 1nmeA1 GLU 173 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1nmeA1 THR 174 H 0.00 0.16 0.09 -0.55 8.28 7.97 1nmeA1 THR 174 HA 0.00 0.25 0.66 -0.75 4.39 4.55 1nmeA1 THR 174 HB 0.00 0.02 0.07 -0.04 4.32 4.37 1nmeA1 THR 174 HG23 0.00 0.03 -0.06 -0.04 1.22 1.15