============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 11 0.840 23.840 39.830 23.634 -99.200 -91.000 HIS 12 0.900 31.597 43.097 23.864 -99.200 -91.000 HIS 17 0.900 18.883 49.294 35.227 -99.200 -91.000 PHE 24 1.000 4.101 56.106 38.316 -99.200 -91.000 TYR 26 0.840 3.295 50.902 26.665 -99.200 -91.000 PHE 41 1.000 9.948 49.241 35.936 -99.200 -91.000 PHE 47 1.000 14.850 50.643 32.864 -99.200 -91.000 HIS 56 0.900 17.716 47.649 16.702 -99.200 -91.000 TYR 75 0.840 0.512 50.950 32.522 -99.200 -91.000 TRP 87 1.040 22.567 46.435 24.245 -99.200 -91.000 TRP6 87 1.020 20.542 45.583 23.381 -99.200 -91.000 HIS 93 0.900 20.856 52.738 31.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1md2G1 THR 1 HA 0.01 -0.03 0.21 -0.75 4.39 3.82 1md2G1 THR 1 HB 0.01 -0.05 0.02 -0.04 4.32 4.25 1md2G1 THR 1 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 1md2G1 PRO 2 HA -0.00 0.03 0.36 -0.51 4.44 4.32 1md2G1 PRO 2 HB2 0.00 -0.02 -0.11 -0.04 2.28 2.11 1md2G1 PRO 2 HB3 0.00 0.08 -0.19 -0.04 2.02 1.88 1md2G1 PRO 2 HG2 0.02 0.00 -0.03 -0.04 2.03 1.98 1md2G1 PRO 2 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 1md2G1 PRO 2 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1md2G1 PRO 2 HD3 0.01 0.14 0.08 -0.04 3.65 3.84 1md2G1 GLN 3 H -0.00 0.06 0.17 -0.55 8.47 8.15 1md2G1 GLN 3 HA -0.00 0.22 0.52 -0.75 4.36 4.34 1md2G1 GLN 3 HB2 -0.01 -0.08 0.03 -0.04 2.15 2.05 1md2G1 GLN 3 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1md2G1 GLN 3 HG2 -0.00 0.06 0.04 -0.04 2.40 2.46 1md2G1 GLN 3 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.34 1md2G1 GLN 3 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1md2G1 GLN 3 HE22 -0.00 0.10 -0.03 -0.04 7.69 7.71 1md2G1 ASN 4 H -0.01 0.16 -0.02 -0.55 8.53 8.11 1md2G1 ASN 4 HA -0.01 0.18 0.48 -0.75 4.76 4.66 1md2G1 ASN 4 HB2 -0.01 -0.10 0.14 -0.04 2.88 2.86 1md2G1 ASN 4 HB3 -0.01 0.23 -0.10 -0.04 2.79 2.87 1md2G1 ASN 4 HD21 -0.01 0.05 -0.06 -0.04 7.03 6.98 1md2G1 ASN 4 HD22 -0.01 0.12 -0.16 -0.04 7.74 7.65 1md2G1 ILE 5 H -0.02 0.19 0.08 -0.55 8.25 7.95 1md2G1 ILE 5 HA -0.03 0.14 0.40 -0.75 4.18 3.93 1md2G1 ILE 5 HB -0.03 0.06 -0.01 -0.04 1.89 1.87 1md2G1 ILE 5 HG12 -0.06 0.04 -0.27 -0.04 1.49 1.16 1md2G1 ILE 5 HG13 -0.06 0.03 -0.08 -0.04 1.21 1.05 1md2G1 ILE 5 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1md2G1 ILE 5 HD13 -0.06 -0.01 -0.48 -0.04 0.88 0.29 1md2G1 THR 6 H -0.02 0.03 -0.22 -0.55 8.28 7.52 1md2G1 THR 6 HA -0.04 0.13 0.29 -0.75 4.39 4.02 1md2G1 THR 6 HB -0.02 -0.05 0.03 -0.04 4.32 4.24 1md2G1 THR 6 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 1md2G1 ASP 7 H -0.02 -0.06 -0.29 -0.55 8.40 7.49 1md2G1 ASP 7 HA -0.02 0.13 0.33 -0.75 4.63 4.32 1md2G1 ASP 7 HB2 -0.01 -0.14 0.10 -0.04 2.71 2.63 1md2G1 ASP 7 HB3 -0.01 0.07 0.01 -0.04 2.70 2.73 1md2G1 LEU 8 H -0.00 0.26 -0.29 -0.55 8.37 7.79 1md2G1 LEU 8 HA 0.05 0.04 0.20 -0.75 4.35 3.89 1md2G1 LEU 8 HB2 0.01 0.01 0.00 -0.04 1.64 1.63 1md2G1 LEU 8 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 1md2G1 LEU 8 HG 0.12 0.00 0.04 -0.04 1.64 1.76 1md2G1 LEU 8 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 1md2G1 LEU 8 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.80 1md2G1 ALA 10 HA -0.02 -0.08 0.32 -0.75 4.34 3.80 1md2G1 ALA 10 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.39 1md2G1 GLU 11 H 0.00 0.64 0.04 -0.55 8.60 8.73 1md2G1 GLU 11 HA -0.18 0.04 0.64 -0.75 4.29 4.03 1md2G1 GLU 11 HB2 -0.30 0.11 0.10 -0.04 2.09 1.96 1md2G1 GLU 11 HB3 -0.39 -0.12 0.12 -0.04 1.99 1.56 1md2G1 GLU 11 HG2 -0.10 -0.07 -0.02 -0.04 2.34 2.11 1md2G1 GLU 11 HG3 -0.04 0.32 -0.01 -0.04 2.34 2.57 1md2G1 TYR 12 H 0.05 0.18 -0.19 -0.55 8.29 7.77 1md2G1 TYR 12 HA -0.08 0.16 1.01 -0.75 4.56 4.89 1md2G1 TYR 12 HB2 -0.07 -0.02 -0.08 -0.04 3.06 2.85 1md2G1 TYR 12 HB3 0.19 0.07 -0.03 -0.04 2.98 3.16 1md2G1 TYR 12 HD2 0.09 0.08 -0.02 -0.04 7.15 7.25 1md2G1 TYR 12 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.85 1md2G1 HIS 13 H 0.11 0.11 0.12 -0.55 8.41 8.19 1md2G1 HIS 13 HA 0.09 0.12 0.72 -0.75 4.63 4.80 1md2G1 HIS 13 HB2 0.14 0.00 0.06 -0.04 3.26 3.43 1md2G1 HIS 13 HB3 0.09 -0.02 0.07 -0.04 3.20 3.29 1md2G1 HIS 13 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 1md2G1 HIS 13 HE1 0.01 0.00 0.00 -0.04 7.75 7.73 1md2G1 ASN 14 H 0.19 0.15 0.16 -0.55 8.53 8.48 1md2G1 ASN 14 HA 0.12 0.04 0.35 -0.75 4.76 4.52 1md2G1 ASN 14 HB2 0.36 0.20 0.05 -0.04 2.88 3.46 1md2G1 ASN 14 HB3 0.19 -0.16 0.22 -0.04 2.79 2.99 1md2G1 ASN 14 HD21 0.06 0.03 0.00 -0.04 7.03 7.08 1md2G1 ASN 14 HD22 0.09 0.02 0.05 -0.04 7.74 7.86 1md2G1 THR 15 H 0.06 0.18 -0.18 -0.55 8.28 7.79 1md2G1 THR 15 HA -0.10 0.31 1.25 -0.75 4.39 5.10 1md2G1 THR 15 HB -0.25 -0.04 -0.03 -0.04 4.32 3.96 1md2G1 THR 15 HG23 -0.48 0.03 -0.34 -0.04 1.22 0.38 1md2G1 GLN 16 H -0.10 0.55 0.36 -0.55 8.47 8.73 1md2G1 GLN 16 HA -0.07 0.12 0.51 -0.75 4.36 4.16 1md2G1 GLN 16 HB2 -0.11 0.02 0.13 -0.04 2.15 2.15 1md2G1 GLN 16 HB3 -0.06 0.08 -0.05 -0.04 2.02 1.95 1md2G1 GLN 16 HG2 -0.04 -0.04 -0.12 -0.04 2.40 2.16 1md2G1 GLN 16 HG3 -0.21 0.00 -0.35 -0.04 2.39 1.79 1md2G1 GLN 16 HE21 0.05 -0.00 -0.05 -0.04 6.97 6.92 1md2G1 GLN 16 HE22 -0.43 0.01 -0.12 -0.04 7.69 7.11 1md2G1 ILE 17 H -0.09 0.18 0.17 -0.55 8.25 7.96 1md2G1 ILE 17 HA -0.05 0.28 0.97 -0.75 4.18 4.63 1md2G1 ILE 17 HB -0.06 -0.01 0.11 -0.04 1.89 1.88 1md2G1 ILE 17 HG12 -0.06 0.02 -0.11 -0.04 1.49 1.30 1md2G1 ILE 17 HG13 -0.05 -0.04 -0.06 -0.04 1.21 1.02 1md2G1 ILE 17 HG23 -0.05 -0.03 -0.30 -0.04 0.93 0.51 1md2G1 ILE 17 HD13 -0.06 0.03 -0.26 -0.04 0.88 0.55 1md2G1 HIS 18 H 0.08 0.70 0.32 -0.55 8.41 8.96 1md2G1 HIS 18 HA 0.00 0.18 0.87 -0.75 4.63 4.92 1md2G1 HIS 18 HB2 -0.14 -0.05 0.10 -0.04 3.26 3.13 1md2G1 HIS 18 HB3 -0.01 0.03 -0.12 -0.04 3.20 3.06 1md2G1 HIS 18 HD2 0.15 0.04 -0.21 -0.04 6.97 6.90 1md2G1 HIS 18 HE1 0.23 0.01 -0.06 -0.04 7.75 7.88 1md2G1 THR 19 H 0.00 0.24 0.07 -0.55 8.28 8.04 1md2G1 THR 19 HA -0.05 0.15 0.97 -0.75 4.39 4.70 1md2G1 THR 19 HB -0.02 0.02 0.13 -0.04 4.32 4.41 1md2G1 THR 19 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.06 1md2G1 LEU 20 H -0.12 0.60 0.32 -0.55 8.37 8.63 1md2G1 LEU 20 HA -0.15 0.11 0.73 -0.75 4.35 4.28 1md2G1 LEU 20 HB2 -0.34 0.09 -0.02 -0.04 1.64 1.34 1md2G1 LEU 20 HB3 -0.47 -0.02 -0.08 -0.04 1.64 1.02 1md2G1 LEU 20 HG -1.91 -0.00 -0.14 -0.04 1.64 -0.45 1md2G1 LEU 20 HD13 -0.29 -0.01 -0.17 -0.04 0.93 0.42 1md2G1 LEU 20 HD23 -0.43 -0.00 -0.27 -0.04 0.89 0.15 1md2G1 ASN 21 H -0.07 0.32 0.41 -0.55 8.53 8.65 1md2G1 ASN 21 HA -0.01 0.01 0.30 -0.75 4.76 4.31 1md2G1 ASN 21 HB2 -0.01 0.06 -0.17 -0.04 2.88 2.73 1md2G1 ASN 21 HB3 0.00 -0.02 0.17 -0.04 2.79 2.90 1md2G1 ASN 21 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 1md2G1 ASN 21 HD22 -0.02 0.05 -0.14 -0.04 7.74 7.59 1md2G1 ASP 22 H 0.04 0.43 0.04 -0.55 8.40 8.36 1md2G1 ASP 22 HA 0.09 0.12 0.82 -0.75 4.63 4.90 1md2G1 ASP 22 HB2 0.07 0.20 -0.35 -0.04 2.71 2.59 1md2G1 ASP 22 HB3 0.26 -0.06 -0.09 -0.04 2.70 2.76 1md2G1 LYS 23 H 0.13 0.13 0.11 -0.55 8.42 8.23 1md2G1 LYS 23 HA 0.14 0.25 0.65 -0.75 4.32 4.61 1md2G1 LYS 23 HB2 0.03 0.05 0.00 -0.04 1.87 1.90 1md2G1 LYS 23 HB3 0.05 0.09 -0.05 -0.04 1.79 1.83 1md2G1 LYS 23 HG2 0.10 -0.13 0.04 -0.04 1.46 1.43 1md2G1 LYS 23 HG3 0.10 0.08 -0.30 -0.04 1.46 1.29 1md2G1 LYS 23 HD2 -0.04 0.07 0.02 -0.04 1.69 1.71 1md2G1 LYS 23 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 1md2G1 LYS 23 HE2 0.07 -0.00 -0.04 -0.04 2.99 2.98 1md2G1 LYS 23 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1md2G1 ILE 24 H 0.08 0.19 0.07 -0.55 8.25 8.03 1md2G1 ILE 24 HA -0.58 0.03 0.64 -0.75 4.18 3.52 1md2G1 ILE 24 HB 0.17 0.01 0.07 -0.04 1.89 2.09 1md2G1 ILE 24 HG12 -0.29 -0.02 -0.04 -0.04 1.49 1.10 1md2G1 ILE 24 HG13 0.06 -0.01 -0.01 -0.04 1.21 1.21 1md2G1 ILE 24 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.69 1md2G1 ILE 24 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.88 1md2G1 PHE 25 H -0.07 0.48 0.44 -0.55 8.34 8.64 1md2G1 PHE 25 HA 0.08 0.13 0.59 -0.75 4.62 4.67 1md2G1 PHE 25 HB2 0.04 -0.16 -0.07 -0.04 3.15 2.92 1md2G1 PHE 25 HB3 -0.02 0.02 -0.35 -0.04 3.06 2.67 1md2G1 PHE 25 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.09 1md2G1 PHE 25 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1md2G1 PHE 25 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1md2G1 SER 26 H 0.01 0.33 0.22 -0.55 8.46 8.48 1md2G1 SER 26 HA -0.30 0.19 0.71 -0.75 4.49 4.34 1md2G1 SER 26 HB2 -0.13 0.03 0.01 -0.04 3.95 3.82 1md2G1 SER 26 HB3 -0.06 0.06 -0.22 -0.04 3.93 3.67 1md2G1 TYR 27 H -0.47 0.28 0.14 -0.55 8.29 7.69 1md2G1 TYR 27 HA -0.23 0.21 1.00 -0.75 4.56 4.79 1md2G1 TYR 27 HB2 -0.55 0.02 -0.06 -0.04 3.06 2.43 1md2G1 TYR 27 HB3 -0.78 -0.00 0.11 -0.04 2.98 2.27 1md2G1 TYR 27 HD2 -0.12 -0.01 -0.16 -0.04 7.15 6.82 1md2G1 TYR 27 HE2 -0.03 -0.03 -0.12 -0.04 6.85 6.63 1md2G1 THR 28 H -0.55 0.72 0.38 -0.55 8.28 8.28 1md2G1 THR 28 HA -0.24 0.14 0.93 -0.75 4.39 4.46 1md2G1 THR 28 HB -0.20 -0.03 0.14 -0.04 4.32 4.19 1md2G1 THR 28 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.96 1md2G1 GLU 29 H -0.16 0.28 0.23 -0.55 8.60 8.41 1md2G1 GLU 29 HA -0.17 0.29 1.00 -0.75 4.29 4.66 1md2G1 GLU 29 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 1md2G1 GLU 29 HB3 -0.18 -0.05 -0.20 -0.04 1.99 1.52 1md2G1 GLU 29 HG2 0.05 -0.04 -0.01 -0.04 2.34 2.29 1md2G1 GLU 29 HG3 0.02 0.01 -0.22 -0.04 2.34 2.11 1md2G1 SER 30 H -0.05 0.64 0.40 -0.55 8.46 8.91 1md2G1 SER 30 HA -0.03 0.09 0.99 -0.75 4.49 4.78 1md2G1 SER 30 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.84 1md2G1 SER 30 HB3 -0.03 0.15 0.24 -0.04 3.93 4.24 1md2G1 LEU 31 H -0.01 0.14 0.16 -0.55 8.37 8.11 1md2G1 LEU 31 HA -0.00 0.22 0.85 -0.75 4.35 4.66 1md2G1 LEU 31 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 1md2G1 LEU 31 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 1md2G1 LEU 31 HG -0.00 -0.04 0.05 -0.04 1.64 1.61 1md2G1 LEU 31 HD13 -0.00 0.00 -0.19 -0.04 0.93 0.70 1md2G1 LEU 31 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1md2G1 ALA 32 H -0.01 0.04 -0.07 -0.55 8.40 7.81 1md2G1 ALA 32 HA -0.00 0.03 0.45 -0.75 4.34 4.06 1md2G1 ALA 32 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1md2G1 GLY 33 H -0.00 0.10 0.16 -0.55 8.43 8.14 1md2G1 GLY 33 HA2 -0.00 0.02 0.36 -0.51 4.01 3.89 1md2G1 GLY 33 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 1md2G1 LYS 34 H 0.00 0.14 0.18 -0.55 8.42 8.19 1md2G1 LYS 34 HA 0.00 0.02 0.32 -0.75 4.32 3.91 1md2G1 LYS 34 HB2 -0.00 0.23 0.09 -0.04 1.87 2.15 1md2G1 LYS 34 HB3 -0.00 -0.00 0.17 -0.04 1.79 1.92 1md2G1 LYS 34 HG2 0.00 0.02 0.04 -0.04 1.46 1.47 1md2G1 LYS 34 HG3 -0.00 -0.12 -0.22 -0.04 1.46 1.08 1md2G1 LYS 34 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.59 1md2G1 LYS 34 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1md2G1 LYS 34 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1md2G1 LYS 34 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 1md2G1 ARG 35 H -0.00 0.51 -0.41 -0.55 8.46 8.01 1md2G1 ARG 35 HA -0.00 0.14 0.65 -0.75 4.34 4.38 1md2G1 ARG 35 HB2 -0.01 -0.04 -0.10 -0.04 1.90 1.71 1md2G1 ARG 35 HB3 -0.01 -0.05 0.08 -0.04 1.80 1.77 1md2G1 ARG 35 HG2 -0.00 0.03 -0.52 -0.04 1.67 1.14 1md2G1 ARG 35 HG3 -0.01 -0.05 -0.13 -0.04 1.67 1.44 1md2G1 ARG 35 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1md2G1 ARG 35 HD3 -0.00 0.16 0.04 -0.04 3.22 3.38 1md2G1 GLU 36 H 0.00 0.06 -0.16 -0.55 8.60 7.95 1md2G1 GLU 36 HA -0.00 0.34 0.49 -0.75 4.29 4.37 1md2G1 GLU 36 HB2 0.00 -0.04 0.23 -0.04 2.09 2.24 1md2G1 GLU 36 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 1md2G1 GLU 36 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 1md2G1 GLU 36 HG3 -0.00 0.12 -0.28 -0.04 2.34 2.14 1md2G1 MET 37 H -0.02 0.39 0.43 -0.55 8.47 8.73 1md2G1 MET 37 HA 0.00 0.18 0.73 -0.75 4.52 4.68 1md2G1 MET 37 HB2 0.01 0.20 0.10 -0.04 2.15 2.41 1md2G1 MET 37 HB3 0.00 -0.10 -0.41 -0.04 2.03 1.49 1md2G1 MET 37 HG2 -0.02 0.19 -0.11 -0.04 2.63 2.65 1md2G1 MET 37 HG3 -0.04 -0.05 -0.40 -0.04 2.56 2.03 1md2G1 MET 37 HE3 0.01 0.02 -0.11 -0.04 2.10 1.97 1md2G1 ALA 38 H -0.01 0.36 0.34 -0.55 8.40 8.55 1md2G1 ALA 38 HA -0.17 0.30 1.15 -0.75 4.34 4.86 1md2G1 ALA 38 HB3 -0.09 -0.02 0.10 -0.04 1.41 1.36 1md2G1 ILE 39 H -0.27 0.68 0.38 -0.55 8.25 8.49 1md2G1 ILE 39 HA -0.02 0.31 1.13 -0.75 4.18 4.84 1md2G1 ILE 39 HB -0.11 -0.09 0.05 -0.04 1.89 1.70 1md2G1 ILE 39 HG12 -0.03 0.06 -0.11 -0.04 1.49 1.37 1md2G1 ILE 39 HG13 -0.06 -0.10 -0.53 -0.04 1.21 0.48 1md2G1 ILE 39 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.72 1md2G1 ILE 39 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1md2G1 ILE 40 H 0.05 0.61 0.38 -0.55 8.25 8.74 1md2G1 ILE 40 HA -0.09 0.30 1.15 -0.75 4.18 4.80 1md2G1 ILE 40 HB -0.11 0.05 0.12 -0.04 1.89 1.91 1md2G1 ILE 40 HG12 0.17 -0.00 -0.06 -0.04 1.49 1.56 1md2G1 ILE 40 HG13 0.30 -0.06 -0.13 -0.04 1.21 1.29 1md2G1 ILE 40 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.89 1md2G1 ILE 40 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.83 1md2G1 THR 41 H -0.07 0.45 0.36 -0.55 8.28 8.48 1md2G1 THR 41 HA 0.08 0.39 1.00 -0.75 4.39 5.11 1md2G1 THR 41 HB 0.05 0.10 0.00 -0.04 4.32 4.44 1md2G1 THR 41 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.97 1md2G1 PHE 42 H 0.27 0.56 0.19 -0.55 8.34 8.81 1md2G1 PHE 42 HA 0.19 0.12 0.87 -0.75 4.62 5.04 1md2G1 PHE 42 HB2 0.11 -0.05 0.08 -0.04 3.15 3.25 1md2G1 PHE 42 HB3 0.09 -0.00 0.14 -0.04 3.06 3.25 1md2G1 PHE 42 HD2 0.23 0.11 -0.16 -0.04 7.28 7.43 1md2G1 PHE 42 HE2 0.05 0.09 -0.28 -0.04 7.38 7.21 1md2G1 PHE 42 HZ 0.00 -0.02 -0.15 -0.04 7.32 7.12 1md2G1 LYS 43 H 0.21 0.27 0.16 -0.55 8.42 8.50 1md2G1 LYS 43 HA -0.56 0.11 0.44 -0.75 4.32 3.55 1md2G1 LYS 43 HB2 0.06 0.06 0.13 -0.04 1.87 2.07 1md2G1 LYS 43 HB3 0.06 -0.01 0.12 -0.04 1.79 1.91 1md2G1 LYS 43 HG2 -0.04 0.00 -0.16 -0.04 1.46 1.22 1md2G1 LYS 43 HG3 -0.19 0.00 0.05 -0.04 1.46 1.28 1md2G1 LYS 43 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 1md2G1 LYS 43 HD3 0.07 0.02 0.02 -0.04 1.68 1.75 1md2G1 LYS 43 HE2 0.10 0.01 0.03 -0.04 2.99 3.09 1md2G1 LYS 43 HE3 0.05 -0.00 0.01 -0.04 2.99 3.00 1md2G1 ASN 44 H 0.08 0.04 -0.23 -0.55 8.53 7.87 1md2G1 ASN 44 HA -0.03 0.15 0.51 -0.75 4.76 4.63 1md2G1 ASN 44 HB2 0.01 0.06 0.13 -0.04 2.88 3.04 1md2G1 ASN 44 HB3 0.03 0.03 0.09 -0.04 2.79 2.90 1md2G1 ASN 44 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.01 1md2G1 ASN 44 HD22 0.03 0.06 0.01 -0.04 7.74 7.81 1md2G1 GLY 45 H -0.02 0.60 -0.47 -0.55 8.43 8.00 1md2G1 GLY 45 HA2 -0.05 0.04 0.25 -0.51 4.01 3.74 1md2G1 GLY 45 HA3 -0.04 0.14 0.63 -0.51 4.01 4.23 1md2G1 ALA 46 H 0.07 -0.04 -0.31 -0.55 8.40 7.57 1md2G1 ALA 46 HA -0.16 0.07 0.31 -0.75 4.34 3.80 1md2G1 ALA 46 HB3 0.05 -0.00 0.00 -0.04 1.41 1.42 1md2G1 THR 47 H -0.51 0.17 0.27 -0.55 8.28 7.66 1md2G1 THR 47 HA -0.10 0.33 1.07 -0.75 4.39 4.92 1md2G1 THR 47 HB -0.24 -0.09 0.16 -0.04 4.32 4.11 1md2G1 THR 47 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.01 1md2G1 PHE 48 H 0.06 0.66 0.40 -0.55 8.34 8.90 1md2G1 PHE 48 HA 0.03 0.25 0.93 -0.75 4.62 5.08 1md2G1 PHE 48 HB2 0.09 -0.07 -0.07 -0.04 3.15 3.06 1md2G1 PHE 48 HB3 0.07 0.05 -0.04 -0.04 3.06 3.11 1md2G1 PHE 48 HD2 0.15 0.05 -0.24 -0.04 7.28 7.21 1md2G1 PHE 48 HE2 -0.37 -0.02 -0.22 -0.04 7.38 6.73 1md2G1 PHE 48 HZ -0.64 -0.02 -0.15 -0.04 7.32 6.47 1md2G1 GLN 49 H 0.21 0.67 0.23 -0.55 8.47 9.03 1md2G1 GLN 49 HA 0.08 0.30 1.30 -0.75 4.36 5.28 1md2G1 GLN 49 HB2 0.06 0.10 -0.07 -0.04 2.15 2.19 1md2G1 GLN 49 HB3 0.05 -0.03 -0.09 -0.04 2.02 1.90 1md2G1 GLN 49 HG2 0.13 0.22 -0.37 -0.04 2.40 2.33 1md2G1 GLN 49 HG3 0.14 -0.20 -0.33 -0.04 2.39 1.96 1md2G1 GLN 49 HE21 0.05 -0.05 -0.17 -0.04 6.97 6.76 1md2G1 GLN 49 HE22 0.09 0.46 -0.37 -0.04 7.69 7.82 1md2G1 VAL 50 H 0.06 0.57 0.28 -0.55 8.24 8.60 1md2G1 VAL 50 HA 0.12 0.11 0.87 -0.75 4.13 4.48 1md2G1 VAL 50 HB 0.05 -0.10 0.22 -0.04 2.12 2.24 1md2G1 VAL 50 HG13 0.05 0.08 0.02 -0.04 0.97 1.08 1md2G1 VAL 50 HG23 0.09 -0.00 -0.08 -0.04 0.95 0.91 1md2G1 GLU 51 H 0.14 0.13 0.01 -0.55 8.60 8.34 1md2G1 GLU 51 HA 0.07 0.04 0.38 -0.75 4.29 4.03 1md2G1 GLU 51 HB2 0.18 -0.04 -0.02 -0.04 2.09 2.17 1md2G1 GLU 51 HB3 0.12 0.14 -0.06 -0.04 1.99 2.15 1md2G1 GLU 51 HG2 0.08 0.04 -0.04 -0.04 2.34 2.38 1md2G1 GLU 51 HG3 0.15 -0.04 -0.02 -0.04 2.34 2.39 1md2G1 VAL 52 H 0.04 0.07 0.10 -0.55 8.24 7.90 1md2G1 VAL 52 HA 0.02 0.30 0.59 -0.75 4.13 4.28 1md2G1 VAL 52 HB 0.03 -0.08 0.03 -0.04 2.12 2.06 1md2G1 VAL 52 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 1md2G1 VAL 52 HG23 0.01 0.06 -0.18 -0.04 0.95 0.80 1md2G1 PRO 53 HA 0.04 -0.02 0.36 -0.51 4.44 4.31 1md2G1 PRO 53 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 1md2G1 PRO 53 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 1md2G1 PRO 53 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.07 1md2G1 PRO 53 HG3 -0.08 0.05 0.10 -0.04 2.03 2.05 1md2G1 PRO 53 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 1md2G1 PRO 53 HD3 -0.01 0.31 0.31 -0.04 3.65 4.22 1md2G1 GLY 54 H 0.72 0.11 0.21 -0.55 8.43 8.92 1md2G1 GLY 54 HA2 0.05 0.20 0.76 -0.51 4.01 4.51 1md2G1 GLY 54 HA3 0.02 0.03 0.30 -0.51 4.01 3.84 1md2G1 SER 55 H -0.03 0.19 0.16 -0.55 8.46 8.24 1md2G1 SER 55 HA -0.02 0.14 0.31 -0.75 4.49 4.17 1md2G1 SER 55 HB2 -0.03 0.04 0.13 -0.04 3.95 4.05 1md2G1 SER 55 HB3 -0.02 0.00 0.12 -0.04 3.93 3.99 1md2G1 GLN 56 H -0.20 -0.01 -0.38 -0.55 8.47 7.34 1md2G1 GLN 56 HA -0.16 0.11 0.43 -0.75 4.36 3.99 1md2G1 GLN 56 HB2 -0.35 0.02 0.02 -0.04 2.15 1.81 1md2G1 GLN 56 HB3 -0.25 -0.02 0.03 -0.04 2.02 1.74 1md2G1 GLN 56 HG2 -1.17 0.02 -0.22 -0.04 2.40 0.99 1md2G1 GLN 56 HG3 -0.56 0.02 -0.08 -0.04 2.39 1.73 1md2G1 GLN 56 HE21 -0.12 0.07 -0.04 -0.04 6.97 6.84 1md2G1 GLN 56 HE22 -0.30 0.00 -0.06 -0.04 7.69 7.30 1md2G1 HIS 57 H -0.18 0.33 -0.12 -0.55 8.41 7.89 1md2G1 HIS 57 HA -0.06 0.05 0.66 -0.75 4.63 4.52 1md2G1 HIS 57 HB2 -0.03 0.14 0.14 -0.04 3.26 3.46 1md2G1 HIS 57 HB3 -0.02 0.01 0.05 -0.04 3.20 3.19 1md2G1 HIS 57 HD2 -0.10 0.02 -0.02 -0.04 6.97 6.82 1md2G1 HIS 57 HE1 -0.06 0.23 -0.20 -0.04 7.75 7.69 1md2G1 ILE 58 H 0.10 0.10 0.18 -0.55 8.25 8.08 1md2G1 ILE 58 HA 0.04 0.25 0.80 -0.75 4.18 4.51 1md2G1 ILE 58 HB 0.04 -0.08 0.16 -0.04 1.89 1.97 1md2G1 ILE 58 HG12 0.08 0.05 0.11 -0.04 1.49 1.69 1md2G1 ILE 58 HG13 0.06 -0.26 -0.11 -0.04 1.21 0.86 1md2G1 ILE 58 HG23 0.04 0.06 0.01 -0.04 0.93 0.99 1md2G1 ILE 58 HD13 0.07 0.04 0.02 -0.04 0.88 0.96 1md2G1 ASP 59 H 0.03 0.21 0.14 -0.55 8.40 8.24 1md2G1 ASP 59 HA 0.02 0.10 0.32 -0.75 4.63 4.31 1md2G1 ASP 59 HB2 0.02 -0.01 0.15 -0.04 2.71 2.83 1md2G1 ASP 59 HB3 0.02 0.03 0.04 -0.04 2.70 2.74 1md2G1 SER 60 H 0.04 0.11 -0.16 -0.55 8.46 7.90 1md2G1 SER 60 HA 0.02 0.09 0.44 -0.75 4.49 4.29 1md2G1 SER 60 HB2 0.04 0.06 0.07 -0.04 3.95 4.07 1md2G1 SER 60 HB3 0.03 0.02 0.09 -0.04 3.93 4.04 1md2G1 GLN 61 H 0.04 0.43 -0.42 -0.55 8.47 7.97 1md2G1 GLN 61 HA 0.03 0.11 0.65 -0.75 4.36 4.39 1md2G1 GLN 61 HB2 0.04 0.17 0.12 -0.04 2.15 2.45 1md2G1 GLN 61 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1md2G1 GLN 61 HG2 0.10 0.06 0.02 -0.04 2.40 2.54 1md2G1 GLN 61 HG3 0.09 -0.10 0.00 -0.04 2.39 2.34 1md2G1 GLN 61 HE21 0.16 0.05 0.01 -0.04 6.97 7.15 1md2G1 GLN 61 HE22 0.22 0.04 0.03 -0.04 7.69 7.93 1md2G1 LYS 62 H -0.00 0.52 -0.14 -0.55 8.42 8.25 1md2G1 LYS 62 HA -0.07 0.06 0.31 -0.75 4.32 3.87 1md2G1 LYS 62 HB2 -0.01 0.04 0.16 -0.04 1.87 2.02 1md2G1 LYS 62 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1md2G1 LYS 62 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1md2G1 LYS 62 HG3 0.00 0.06 0.05 -0.04 1.46 1.53 1md2G1 LYS 62 HD2 0.00 0.02 0.06 -0.04 1.69 1.74 1md2G1 LYS 62 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1md2G1 LYS 62 HE2 0.01 0.02 -0.07 -0.04 2.99 2.92 1md2G1 LYS 62 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1md2G1 LYS 63 H -0.00 0.22 -0.10 -0.55 8.42 7.98 1md2G1 LYS 63 HA -0.00 0.06 0.45 -0.75 4.32 4.07 1md2G1 LYS 63 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 1md2G1 LYS 63 HB3 0.01 0.02 -0.02 -0.04 1.79 1.75 1md2G1 LYS 63 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1md2G1 LYS 63 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1md2G1 LYS 63 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1md2G1 LYS 63 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1md2G1 LYS 63 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1md2G1 LYS 63 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1md2G1 ALA 64 H 0.00 0.20 -0.35 -0.55 8.40 7.70 1md2G1 ALA 64 HA 0.01 0.02 0.61 -0.75 4.34 4.23 1md2G1 ALA 64 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 1md2G1 ILE 65 H -0.03 0.60 -0.06 -0.55 8.25 8.21 1md2G1 ILE 65 HA 0.00 0.03 0.54 -0.75 4.18 4.00 1md2G1 ILE 65 HB -0.08 0.13 0.19 -0.04 1.89 2.09 1md2G1 ILE 65 HG12 -0.13 -0.01 0.04 -0.04 1.49 1.36 1md2G1 ILE 65 HG13 -0.12 0.08 0.08 -0.04 1.21 1.20 1md2G1 ILE 65 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.73 1md2G1 ILE 65 HD13 -0.63 -0.02 -0.08 -0.04 0.88 0.11 1md2G1 GLU 66 H -0.01 0.41 -0.14 -0.55 8.60 8.31 1md2G1 GLU 66 HA 0.01 0.04 0.44 -0.75 4.29 4.03 1md2G1 GLU 66 HB2 0.00 0.09 0.15 -0.04 2.09 2.29 1md2G1 GLU 66 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1md2G1 GLU 66 HG2 -0.01 0.21 0.12 -0.04 2.34 2.61 1md2G1 GLU 66 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 1md2G1 ARG 67 H 0.01 0.58 -0.10 -0.55 8.46 8.40 1md2G1 ARG 67 HA 0.01 -0.00 0.51 -0.75 4.34 4.11 1md2G1 ARG 67 HB2 0.01 0.03 0.14 -0.04 1.90 2.04 1md2G1 ARG 67 HB3 0.01 0.11 0.18 -0.04 1.80 2.07 1md2G1 ARG 67 HG2 0.01 -0.03 -0.21 -0.04 1.67 1.41 1md2G1 ARG 67 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 1md2G1 ARG 67 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1md2G1 ARG 67 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1md2G1 MET 68 H 0.02 0.57 -0.24 -0.55 8.47 8.28 1md2G1 MET 68 HA 0.03 -0.03 0.37 -0.75 4.52 4.14 1md2G1 MET 68 HB2 0.03 0.09 0.10 -0.04 2.15 2.34 1md2G1 MET 68 HB3 0.04 0.13 0.15 -0.04 2.03 2.32 1md2G1 MET 68 HG2 0.06 0.05 -0.09 -0.04 2.63 2.61 1md2G1 MET 68 HG3 0.06 -0.05 -0.22 -0.04 2.56 2.31 1md2G1 MET 68 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.91 1md2G1 LYS 69 H 0.04 0.52 -0.16 -0.55 8.42 8.26 1md2G1 LYS 69 HA 0.13 -0.02 0.49 -0.75 4.32 4.16 1md2G1 LYS 69 HB2 0.05 0.13 0.14 -0.04 1.87 2.15 1md2G1 LYS 69 HB3 0.12 -0.05 0.02 -0.04 1.79 1.83 1md2G1 LYS 69 HG2 0.07 -0.09 0.03 -0.04 1.46 1.43 1md2G1 LYS 69 HG3 0.05 0.11 0.07 -0.04 1.46 1.66 1md2G1 LYS 69 HD2 0.04 -0.03 -0.11 -0.04 1.69 1.55 1md2G1 LYS 69 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 1md2G1 LYS 69 HE2 0.01 0.12 -0.20 -0.04 2.99 2.89 1md2G1 LYS 69 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1md2G1 ASP 70 H 0.03 0.51 -0.21 -0.55 8.40 8.18 1md2G1 ASP 70 HA 0.00 0.00 0.40 -0.75 4.63 4.28 1md2G1 ASP 70 HB2 0.01 0.16 0.16 -0.04 2.71 3.00 1md2G1 ASP 70 HB3 -0.00 -0.07 -0.01 -0.04 2.70 2.57 1md2G1 THR 71 H 0.02 0.65 -0.08 -0.55 8.28 8.32 1md2G1 THR 71 HA 0.00 -0.01 0.45 -0.75 4.39 4.07 1md2G1 THR 71 HB 0.03 0.09 0.14 -0.04 4.32 4.54 1md2G1 THR 71 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.05 1md2G1 LEU 72 H 0.06 0.67 -0.13 -0.55 8.37 8.42 1md2G1 LEU 72 HA 0.06 -0.01 0.43 -0.75 4.35 4.08 1md2G1 LEU 72 HB2 0.22 0.10 0.11 -0.04 1.64 2.03 1md2G1 LEU 72 HB3 0.24 -0.05 -0.03 -0.04 1.64 1.75 1md2G1 LEU 72 HG 0.09 0.24 0.02 -0.04 1.64 1.95 1md2G1 LEU 72 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.85 1md2G1 LEU 72 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 1md2G1 ARG 73 H -0.10 0.52 -0.22 -0.55 8.46 8.10 1md2G1 ARG 73 HA -0.88 0.01 0.44 -0.75 4.34 3.15 1md2G1 ARG 73 HB2 -0.52 0.02 0.09 -0.04 1.90 1.44 1md2G1 ARG 73 HB3 -0.17 0.11 0.17 -0.04 1.80 1.87 1md2G1 ARG 73 HG2 -0.17 -0.01 -0.27 -0.04 1.67 1.18 1md2G1 ARG 73 HG3 -0.40 -0.03 -0.00 -0.04 1.67 1.20 1md2G1 ARG 73 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.04 1md2G1 ARG 73 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1md2G1 ILE 74 H -0.08 0.58 -0.09 -0.55 8.25 8.12 1md2G1 ILE 74 HA -0.06 0.04 0.50 -0.75 4.18 3.91 1md2G1 ILE 74 HB -0.04 0.01 0.09 -0.04 1.89 1.91 1md2G1 ILE 74 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.41 1md2G1 ILE 74 HG13 -0.03 0.00 -0.04 -0.04 1.21 1.09 1md2G1 ILE 74 HG23 -0.02 0.04 0.04 -0.04 0.93 0.94 1md2G1 ILE 74 HD13 -0.04 -0.01 0.02 -0.04 0.88 0.82 1md2G1 ALA 75 H -0.02 0.67 -0.13 -0.55 8.40 8.38 1md2G1 ALA 75 HA -0.01 -0.04 0.44 -0.75 4.34 3.98 1md2G1 ALA 75 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1md2G1 TYR 76 H 0.05 0.63 -0.19 -0.55 8.29 8.23 1md2G1 TYR 76 HA -0.05 -0.02 0.49 -0.75 4.56 4.23 1md2G1 TYR 76 HB2 -0.05 -0.02 0.08 -0.04 3.06 3.03 1md2G1 TYR 76 HB3 -0.21 0.15 0.19 -0.04 2.98 3.07 1md2G1 TYR 76 HD2 -0.09 -0.00 -0.19 -0.04 7.15 6.84 1md2G1 TYR 76 HE2 -0.10 0.10 -0.18 -0.04 6.85 6.63 1md2G1 LEU 77 H -0.05 0.50 -0.13 -0.55 8.37 8.14 1md2G1 LEU 77 HA -0.32 0.05 0.29 -0.75 4.35 3.62 1md2G1 LEU 77 HB2 -0.06 0.03 0.13 -0.04 1.64 1.69 1md2G1 LEU 77 HB3 -0.07 -0.05 0.05 -0.04 1.64 1.53 1md2G1 LEU 77 HG 0.06 0.12 0.07 -0.04 1.64 1.85 1md2G1 LEU 77 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.78 1md2G1 LEU 77 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 1md2G1 THR 78 H -0.10 0.44 -0.27 -0.55 8.28 7.80 1md2G1 THR 78 HA -0.08 0.10 0.67 -0.75 4.39 4.34 1md2G1 THR 78 HB -0.04 -0.07 0.10 -0.04 4.32 4.27 1md2G1 THR 78 HG23 -0.04 -0.01 -0.00 -0.04 1.22 1.13 1md2G1 GLU 79 H -0.17 0.38 -0.37 -0.55 8.60 7.89 1md2G1 GLU 79 HA -0.10 0.06 0.35 -0.75 4.29 3.84 1md2G1 GLU 79 HB2 -0.06 0.11 0.06 -0.04 2.09 2.16 1md2G1 GLU 79 HB3 -0.05 -0.11 0.19 -0.04 1.99 1.98 1md2G1 GLU 79 HG2 -0.19 0.10 0.01 -0.04 2.34 2.22 1md2G1 GLU 79 HG3 -0.14 0.05 -0.30 -0.04 2.34 1.91 1md2G1 ALA 80 H -0.03 0.32 -0.13 -0.55 8.40 8.01 1md2G1 ALA 80 HA 0.00 0.04 0.42 -0.75 4.34 4.05 1md2G1 ALA 80 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.33 1md2G1 LYS 81 H 0.02 0.11 0.09 -0.55 8.42 8.08 1md2G1 LYS 81 HA 0.08 0.03 0.06 -0.75 4.32 3.74 1md2G1 LYS 81 HB2 0.03 0.08 0.04 -0.04 1.87 1.97 1md2G1 LYS 81 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 1md2G1 LYS 81 HG2 0.02 -0.09 -0.45 -0.04 1.46 0.90 1md2G1 LYS 81 HG3 0.05 -0.04 -0.47 -0.04 1.46 0.95 1md2G1 LYS 81 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.58 1md2G1 LYS 81 HD3 0.02 0.01 -0.15 -0.04 1.68 1.51 1md2G1 LYS 81 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1md2G1 LYS 81 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1md2G1 VAL 82 H 0.14 0.69 0.18 -0.55 8.24 8.70 1md2G1 VAL 82 HA 0.05 0.09 0.82 -0.75 4.13 4.33 1md2G1 VAL 82 HB 0.19 0.07 0.13 -0.04 2.12 2.47 1md2G1 VAL 82 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 1md2G1 VAL 82 HG23 0.21 0.02 -0.05 -0.04 0.95 1.09 1md2G1 GLU 83 H -0.00 0.52 0.34 -0.55 8.60 8.91 1md2G1 GLU 83 HA -0.02 0.05 0.65 -0.75 4.29 4.22 1md2G1 GLU 83 HB2 -0.01 -0.01 -0.03 -0.04 2.09 2.00 1md2G1 GLU 83 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.85 1md2G1 GLU 83 HG2 -0.03 -0.01 -0.19 -0.04 2.34 2.07 1md2G1 GLU 83 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.28 1md2G1 LYS 84 H -0.04 0.23 0.27 -0.55 8.42 8.32 1md2G1 LYS 84 HA -0.08 0.31 1.15 -0.75 4.32 4.95 1md2G1 LYS 84 HB2 -0.05 -0.13 -0.05 -0.04 1.87 1.61 1md2G1 LYS 84 HB3 -0.06 0.10 -0.10 -0.04 1.79 1.69 1md2G1 LYS 84 HG2 -0.04 0.08 -0.14 -0.04 1.46 1.31 1md2G1 LYS 84 HG3 -0.04 -0.10 -0.42 -0.04 1.46 0.86 1md2G1 LYS 84 HD2 -0.03 -0.09 -0.10 -0.04 1.69 1.42 1md2G1 LYS 84 HD3 -0.04 0.02 -0.14 -0.04 1.68 1.48 1md2G1 LYS 84 HE2 -0.03 0.00 -0.10 -0.04 2.99 2.83 1md2G1 LYS 84 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1md2G1 LEU 85 H -0.10 0.67 0.36 -0.55 8.37 8.75 1md2G1 LEU 85 HA -0.12 0.26 1.10 -0.75 4.35 4.83 1md2G1 LEU 85 HB2 -0.39 -0.06 0.06 -0.04 1.64 1.22 1md2G1 LEU 85 HB3 -0.27 0.07 -0.05 -0.04 1.64 1.35 1md2G1 LEU 85 HG -0.26 -0.07 -0.27 -0.04 1.64 1.00 1md2G1 LEU 85 HD13 -0.83 -0.00 -0.15 -0.04 0.93 -0.10 1md2G1 LEU 85 HD23 -0.09 0.01 0.04 -0.04 0.89 0.82 1md2G1 CYS 86 H -0.12 0.55 0.22 -0.55 8.50 8.60 1md2G1 CYS 86 HA -0.11 0.25 0.85 -0.75 4.58 4.82 1md2G1 CYS 86 HB2 -0.13 0.03 -0.03 -0.04 2.97 2.81 1md2G1 CYS 86 HB3 -0.19 -0.12 0.13 -0.04 2.97 2.75 1md2G1 VAL 87 H -0.10 0.65 0.32 -0.55 8.24 8.56 1md2G1 VAL 87 HA -0.15 0.16 1.11 -0.75 4.13 4.49 1md2G1 VAL 87 HB 0.25 0.06 -0.23 -0.04 2.12 2.16 1md2G1 VAL 87 HG13 0.10 -0.02 -0.43 -0.04 0.97 0.59 1md2G1 VAL 87 HG23 0.32 0.01 -0.25 -0.04 0.95 0.99 1md2G1 TRP 88 H 0.23 0.65 0.32 -0.55 7.97 8.62 1md2G1 TRP 88 HA -0.01 0.40 1.03 -0.75 4.62 5.29 1md2G1 TRP 88 HB2 0.02 -0.06 0.23 -0.04 3.23 3.38 1md2G1 TRP 88 HB3 0.00 -0.09 0.09 -0.04 3.23 3.20 1md2G1 TRP 88 HD1 0.03 0.15 0.01 -0.04 7.22 7.36 1md2G1 TRP 88 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 1md2G1 TRP 88 HE3 0.03 0.03 -0.14 -0.04 7.59 7.47 1md2G1 TRP 88 HZ2 -0.26 -0.00 -0.03 -0.04 7.44 7.10 1md2G1 TRP 88 HZ3 0.02 0.18 -0.11 -0.04 7.13 7.18 1md2G1 TRP 88 HH2 -0.07 0.00 0.02 -0.04 7.19 7.10 1md2G1 ASN 89 H 0.05 0.62 0.22 -0.55 8.53 8.87 1md2G1 ASN 89 HA -0.58 0.17 0.78 -0.75 4.76 4.37 1md2G1 ASN 89 HB2 -0.27 0.01 0.14 -0.04 2.88 2.72 1md2G1 ASN 89 HB3 -0.37 -0.01 -0.07 -0.04 2.79 2.29 1md2G1 ASN 89 HD21 -0.00 0.00 -0.19 -0.04 7.03 6.80 1md2G1 ASN 89 HD22 -0.05 -0.01 -0.19 -0.04 7.74 7.45 1md2G1 ASN 90 H 0.13 0.11 -0.19 -0.55 8.53 8.03 1md2G1 ASN 90 HA 0.06 0.17 0.69 -0.75 4.76 4.92 1md2G1 ASN 90 HB2 0.04 0.01 0.16 -0.04 2.88 3.05 1md2G1 ASN 90 HB3 0.07 -0.03 0.06 -0.04 2.79 2.85 1md2G1 ASN 90 HD21 -0.06 0.00 -0.03 -0.04 7.03 6.91 1md2G1 ASN 90 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1md2G1 LYS 91 H 0.13 0.22 -0.36 -0.55 8.42 7.86 1md2G1 LYS 91 HA 0.07 0.12 0.63 -0.75 4.32 4.38 1md2G1 LYS 91 HB2 0.17 -0.03 -0.04 -0.04 1.87 1.93 1md2G1 LYS 91 HB3 0.09 0.08 -0.09 -0.04 1.79 1.84 1md2G1 LYS 91 HG2 0.05 -0.14 -0.45 -0.04 1.46 0.87 1md2G1 LYS 91 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.34 1md2G1 LYS 91 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1md2G1 LYS 91 HD3 0.02 0.11 0.11 -0.04 1.68 1.88 1md2G1 LYS 91 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1md2G1 LYS 91 HE3 -0.06 0.04 -0.07 -0.04 2.99 2.86 1md2G1 THR 92 H 0.07 0.24 0.03 -0.55 8.28 8.06 1md2G1 THR 92 HA 0.09 0.03 0.60 -0.75 4.39 4.36 1md2G1 THR 92 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1md2G1 THR 92 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 1md2G1 PRO 93 HA -0.09 0.05 0.33 -0.51 4.44 4.22 1md2G1 PRO 93 HB2 0.01 -0.01 -0.26 -0.04 2.28 1.98 1md2G1 PRO 93 HB3 -0.14 0.11 -0.26 -0.04 2.02 1.69 1md2G1 PRO 93 HG2 -0.02 0.03 -0.12 -0.04 2.03 1.89 1md2G1 PRO 93 HG3 -0.06 0.02 -0.04 -0.04 2.03 1.91 1md2G1 PRO 93 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1md2G1 PRO 93 HD3 -0.01 0.10 0.06 -0.04 3.65 3.75 1md2G1 HIS 94 H -0.15 0.13 0.19 -0.55 8.41 8.04 1md2G1 HIS 94 HA 0.14 0.25 0.50 -0.75 4.63 4.77 1md2G1 HIS 94 HB2 0.16 -0.04 0.10 -0.04 3.26 3.44 1md2G1 HIS 94 HB3 0.27 -0.01 -0.09 -0.04 3.20 3.32 1md2G1 HIS 94 HD2 0.08 0.42 0.14 -0.04 6.97 7.56 1md2G1 HIS 94 HE1 0.15 -0.02 -0.00 -0.04 7.75 7.83 1md2G1 ALA 95 H 0.33 0.44 0.32 -0.55 8.40 8.94 1md2G1 ALA 95 HA 0.26 0.22 0.73 -0.75 4.34 4.79 1md2G1 ALA 95 HB3 0.35 -0.02 0.08 -0.04 1.41 1.77 1md2G1 ILE 96 H 0.22 0.73 0.39 -0.55 8.25 9.04 1md2G1 ILE 96 HA 0.04 0.06 0.54 -0.75 4.18 4.06 1md2G1 ILE 96 HB 0.12 -0.01 0.15 -0.04 1.89 2.10 1md2G1 ILE 96 HG12 -0.04 -0.02 -0.08 -0.04 1.49 1.30 1md2G1 ILE 96 HG13 0.19 0.06 -0.02 -0.04 1.21 1.39 1md2G1 ILE 96 HG23 0.00 0.01 -0.23 -0.04 0.93 0.67 1md2G1 ILE 96 HD13 0.10 -0.02 -0.21 -0.04 0.88 0.71 1md2G1 ALA 97 H -0.24 0.70 0.54 -0.55 8.40 8.85 1md2G1 ALA 97 HA -0.09 0.13 0.89 -0.75 4.34 4.51 1md2G1 ALA 97 HB3 -1.36 -0.01 -0.06 -0.04 1.41 -0.06 1md2G1 ALA 98 H -0.17 0.46 0.38 -0.55 8.40 8.51 1md2G1 ALA 98 HA -0.06 0.15 0.56 -0.75 4.34 4.24 1md2G1 ALA 98 HB3 -0.10 0.02 -0.04 -0.04 1.41 1.25 1md2G1 ILE 99 H -0.03 0.30 0.20 -0.55 8.25 8.16 1md2G1 ILE 99 HA -0.06 0.26 1.10 -0.75 4.18 4.72 1md2G1 ILE 99 HB -0.01 0.01 -0.10 -0.04 1.89 1.75 1md2G1 ILE 99 HG12 0.01 -0.04 -0.28 -0.04 1.49 1.14 1md2G1 ILE 99 HG13 -0.01 0.09 0.10 -0.04 1.21 1.35 1md2G1 ILE 99 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.84 1md2G1 ILE 99 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.77 1md2G1 SER 100 H -0.04 0.69 0.37 -0.55 8.46 8.94 1md2G1 SER 100 HA -0.01 0.19 0.76 -0.75 4.49 4.67 1md2G1 SER 100 HB2 -0.02 0.07 0.09 -0.04 3.95 4.06 1md2G1 SER 100 HB3 -0.03 -0.00 0.03 -0.04 3.93 3.90 1md2G1 MET 101 H -0.00 0.31 0.18 -0.55 8.47 8.41 1md2G1 MET 101 HA 0.01 0.09 1.00 -0.75 4.52 4.87 1md2G1 MET 101 HB2 0.01 -0.03 0.05 -0.04 2.15 2.13 1md2G1 MET 101 HB3 0.01 0.11 -0.04 -0.04 2.03 2.07 1md2G1 MET 101 HG2 0.03 0.09 -0.10 -0.04 2.63 2.61 1md2G1 MET 101 HG3 0.02 -0.11 -0.33 -0.04 2.56 2.09 1md2G1 MET 101 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.98 1md2G1 ALA 102 H 0.01 0.50 0.16 -0.55 8.40 8.52 1md2G1 ALA 102 HA 0.00 0.12 0.61 -0.75 4.34 4.31 1md2G1 ALA 102 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.32 1md2G1 ASN 103 H 0.00 0.15 0.04 -0.55 8.53 8.18 1md2G1 ASN 103 HA 0.00 0.09 0.00 -0.75 4.76 4.10 1md2G1 ASN 103 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 1md2G1 ASN 103 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1md2G1 ASN 103 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1md2G1 ASN 103 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69