============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 15 1.040 52.002 -22.813 30.086 -99.200 -91.000 TRP6 15 1.020 52.382 -20.554 29.611 -99.200 -91.000 PHE 18 1.000 51.800 -27.274 25.884 -99.200 -91.000 HIS 25 0.900 56.264 -29.149 22.936 -99.200 -91.000 HIS 27 0.900 50.713 -34.514 15.697 -99.200 -91.000 PHE 29 1.000 46.246 -32.735 25.568 -99.200 -91.000 PHE 30 1.000 43.570 -32.854 21.310 -99.200 -91.000 PHE 44 1.000 38.626 -33.677 22.613 -99.200 -91.000 PHE 46 1.000 40.104 -30.028 18.344 -99.200 -91.000 HIS 63 0.900 40.265 -28.254 23.660 -99.200 -91.000 PHE 68 1.000 49.242 -29.406 27.985 -99.200 -91.000 TYR 72 0.840 51.413 -20.700 33.906 -99.200 -91.000 HIS 97 0.900 34.916 -29.576 30.289 -99.200 -91.000 HIS 106 0.900 34.698 -38.380 28.866 -99.200 -91.000 PHE 107 1.000 37.270 -33.270 34.268 -99.200 -91.000 TRP 126 1.040 59.127 -35.942 34.594 -99.200 -91.000 TRP6 126 1.020 59.425 -37.781 36.052 -99.200 -91.000 TRP 134 1.040 53.204 -29.648 35.060 -99.200 -91.000 TRP6 134 1.020 51.818 -28.312 33.668 -99.200 -91.000 TYR 138 0.840 43.812 -32.866 35.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gdjA1 GLY 1 HA2 -0.01 0.01 0.12 -0.51 4.01 3.62 1gdjA1 GLY 1 HA3 -0.02 -0.16 0.15 -0.51 4.01 3.47 1gdjA1 ALA 2 H -0.02 0.14 0.05 -0.55 8.40 8.03 1gdjA1 ALA 2 HA -0.02 -0.10 0.25 -0.75 4.34 3.71 1gdjA1 ALA 2 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 1gdjA1 LEU 3 HA -0.04 -0.24 0.17 -0.75 4.35 3.48 1gdjA1 LEU 3 HB2 -0.06 0.07 -0.21 -0.04 1.64 1.40 1gdjA1 LEU 3 HB3 -0.07 0.02 -0.03 -0.04 1.64 1.53 1gdjA1 LEU 3 HG -0.07 -0.10 -0.07 -0.04 1.64 1.36 1gdjA1 LEU 3 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1gdjA1 LEU 3 HD23 -0.12 0.03 -0.04 -0.04 0.89 0.72 1gdjA1 THR 4 H -0.03 -0.05 0.01 -0.55 8.28 7.67 1gdjA1 THR 4 HA -0.02 0.21 0.52 -0.75 4.39 4.34 1gdjA1 THR 4 HB -0.02 -0.00 0.16 -0.04 4.32 4.41 1gdjA1 THR 4 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 1gdjA1 GLU 5 H -0.02 0.21 0.19 -0.55 8.60 8.43 1gdjA1 GLU 5 HA -0.02 0.14 0.43 -0.75 4.29 4.07 1gdjA1 GLU 5 HB2 -0.02 0.13 0.15 -0.04 2.09 2.31 1gdjA1 GLU 5 HB3 -0.01 -0.05 0.15 -0.04 1.99 2.04 1gdjA1 GLU 5 HG2 -0.01 -0.04 -0.08 -0.04 2.34 2.17 1gdjA1 GLU 5 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 1gdjA1 SER 6 H -0.02 0.08 -0.19 -0.55 8.46 7.78 1gdjA1 SER 6 HA -0.01 0.12 0.51 -0.75 4.49 4.36 1gdjA1 SER 6 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 1gdjA1 SER 6 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 1gdjA1 GLN 7 H -0.03 0.09 -0.21 -0.55 8.47 7.77 1gdjA1 GLN 7 HA -0.04 0.03 0.46 -0.75 4.36 4.07 1gdjA1 GLN 7 HB2 -0.04 0.04 0.12 -0.04 2.15 2.22 1gdjA1 GLN 7 HB3 -0.06 0.07 -0.04 -0.04 2.02 1.95 1gdjA1 GLN 7 HG2 -0.04 0.07 0.06 -0.04 2.40 2.45 1gdjA1 GLN 7 HG3 -0.03 -0.08 0.02 -0.04 2.39 2.25 1gdjA1 GLN 7 HE21 -0.02 0.42 0.03 -0.04 6.97 7.36 1gdjA1 GLN 7 HE22 -0.03 -0.07 0.01 -0.04 7.69 7.56 1gdjA1 ALA 8 H -0.04 0.47 -0.29 -0.55 8.40 7.99 1gdjA1 ALA 8 HA -0.09 0.04 0.28 -0.75 4.34 3.82 1gdjA1 ALA 8 HB3 -0.04 0.06 0.01 -0.04 1.41 1.39 1gdjA1 ALA 9 H -0.01 0.43 -0.25 -0.55 8.40 8.02 1gdjA1 ALA 9 HA 0.04 0.02 0.38 -0.75 4.34 4.03 1gdjA1 ALA 9 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1gdjA1 LEU 10 H 0.00 0.45 -0.28 -0.55 8.37 7.99 1gdjA1 LEU 10 HA 0.06 0.02 0.47 -0.75 4.35 4.14 1gdjA1 LEU 10 HB2 -0.00 0.18 0.13 -0.04 1.64 1.91 1gdjA1 LEU 10 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.55 1gdjA1 LEU 10 HG -0.00 0.13 0.01 -0.04 1.64 1.73 1gdjA1 LEU 10 HD13 -0.03 -0.03 -0.11 -0.04 0.93 0.71 1gdjA1 LEU 10 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1gdjA1 VAL 11 H -0.05 0.48 -0.13 -0.55 8.24 7.99 1gdjA1 VAL 11 HA -0.05 -0.00 0.50 -0.75 4.13 3.83 1gdjA1 VAL 11 HB -0.22 0.14 0.12 -0.04 2.12 2.12 1gdjA1 VAL 11 HG13 -0.85 -0.01 -0.09 -0.04 0.97 -0.02 1gdjA1 VAL 11 HG23 -0.72 0.03 -0.07 -0.04 0.95 0.15 1gdjA1 LYS 12 H 0.07 0.57 -0.15 -0.55 8.42 8.36 1gdjA1 LYS 12 HA -0.00 0.01 0.50 -0.75 4.32 4.07 1gdjA1 LYS 12 HB2 0.22 0.03 0.08 -0.04 1.87 2.15 1gdjA1 LYS 12 HB3 0.10 0.11 0.15 -0.04 1.79 2.11 1gdjA1 LYS 12 HG2 0.12 0.00 -0.13 -0.04 1.46 1.41 1gdjA1 LYS 12 HG3 0.15 -0.07 -0.11 -0.04 1.46 1.39 1gdjA1 LYS 12 HD2 0.32 -0.01 -0.02 -0.04 1.69 1.94 1gdjA1 LYS 12 HD3 0.14 0.01 -0.03 -0.04 1.68 1.76 1gdjA1 LYS 12 HE2 0.19 -0.01 -0.03 -0.04 2.99 3.10 1gdjA1 LYS 12 HE3 0.11 0.00 -0.03 -0.04 2.99 3.03 1gdjA1 SER 13 H 0.11 0.54 -0.10 -0.55 8.46 8.47 1gdjA1 SER 13 HA 0.09 0.04 0.53 -0.75 4.49 4.39 1gdjA1 SER 13 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 1gdjA1 SER 13 HB3 0.06 -0.03 0.06 -0.04 3.93 3.98 1gdjA1 SER 14 H 0.24 0.67 -0.11 -0.55 8.46 8.72 1gdjA1 SER 14 HA 0.14 0.05 0.46 -0.75 4.49 4.39 1gdjA1 SER 14 HB2 0.25 -0.05 0.08 -0.04 3.95 4.19 1gdjA1 SER 14 HB3 0.26 -0.00 0.09 -0.04 3.93 4.24 1gdjA1 TRP 15 H 0.41 0.40 -0.40 -0.55 7.97 7.84 1gdjA1 TRP 15 HA 0.28 -0.00 0.38 -0.75 4.62 4.52 1gdjA1 TRP 15 HB2 0.18 0.02 0.08 -0.04 3.23 3.46 1gdjA1 TRP 15 HB3 -0.35 0.12 0.16 -0.04 3.23 3.12 1gdjA1 TRP 15 HD1 0.34 0.01 -0.10 -0.04 7.22 7.43 1gdjA1 TRP 15 HE1 0.26 -0.01 -0.13 -0.04 10.20 10.28 1gdjA1 TRP 15 HE3 -0.50 0.11 -0.08 -0.04 7.59 7.09 1gdjA1 TRP 15 HZ2 0.15 -0.00 -0.03 -0.04 7.44 7.52 1gdjA1 TRP 15 HZ3 -0.04 0.00 -0.05 -0.04 7.13 7.01 1gdjA1 TRP 15 HH2 0.08 -0.00 -0.03 -0.04 7.19 7.20 1gdjA1 GLU 16 H 0.11 0.59 -0.08 -0.55 8.60 8.67 1gdjA1 GLU 16 HA -0.58 -0.01 0.46 -0.75 4.29 3.42 1gdjA1 GLU 16 HB2 0.03 0.16 0.23 -0.04 2.09 2.47 1gdjA1 GLU 16 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 1gdjA1 GLU 16 HG2 0.05 -0.05 0.03 -0.04 2.34 2.32 1gdjA1 GLU 16 HG3 0.24 0.02 0.06 -0.04 2.34 2.62 1gdjA1 GLU 17 H -0.04 0.43 -0.32 -0.55 8.60 8.13 1gdjA1 GLU 17 HA -0.07 0.02 0.42 -0.75 4.29 3.90 1gdjA1 GLU 17 HB2 0.00 0.06 0.07 -0.04 2.09 2.17 1gdjA1 GLU 17 HB3 -0.00 0.09 0.03 -0.04 1.99 2.07 1gdjA1 GLU 17 HG2 -0.03 0.03 -0.13 -0.04 2.34 2.17 1gdjA1 GLU 17 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 1gdjA1 PHE 18 H -0.04 0.42 -0.23 -0.55 8.34 7.94 1gdjA1 PHE 18 HA -0.33 0.01 0.37 -0.75 4.62 3.91 1gdjA1 PHE 18 HB2 -0.25 0.04 0.13 -0.04 3.15 3.03 1gdjA1 PHE 18 HB3 -0.44 0.20 0.23 -0.04 3.06 3.01 1gdjA1 PHE 18 HD2 -0.44 0.04 -0.09 -0.04 7.28 6.75 1gdjA1 PHE 18 HE2 -0.52 0.01 -0.15 -0.04 7.38 6.67 1gdjA1 PHE 18 HZ -0.82 -0.05 -0.21 -0.04 7.32 6.21 1gdjA1 ASN 19 H -0.48 0.61 -0.18 -0.55 8.53 7.94 1gdjA1 ASN 19 HA -0.44 -0.05 0.27 -0.75 4.76 3.78 1gdjA1 ASN 19 HB2 -1.01 -0.01 0.07 -0.04 2.88 1.88 1gdjA1 ASN 19 HB3 -0.90 0.12 0.10 -0.04 2.79 2.07 1gdjA1 ASN 19 HD21 -0.09 -0.06 -0.00 -0.04 7.03 6.84 1gdjA1 ASN 19 HD22 -0.32 0.07 -0.08 -0.04 7.74 7.37 1gdjA1 ALA 20 H -0.22 0.34 -0.72 -0.55 8.40 7.26 1gdjA1 ALA 20 HA -0.15 0.03 0.56 -0.75 4.34 4.02 1gdjA1 ALA 20 HB3 -0.09 0.04 0.07 -0.04 1.41 1.38 1gdjA1 ASN 21 H -0.21 0.45 -0.30 -0.55 8.53 7.92 1gdjA1 ASN 21 HA -0.23 0.13 0.64 -0.75 4.76 4.55 1gdjA1 ASN 21 HB2 -0.23 0.09 -0.03 -0.04 2.88 2.67 1gdjA1 ASN 21 HB3 -0.81 -0.03 0.24 -0.04 2.79 2.16 1gdjA1 ASN 21 HD21 -0.17 -0.02 0.04 -0.04 7.03 6.84 1gdjA1 ASN 21 HD22 -0.18 0.08 0.03 -0.04 7.74 7.62 1gdjA1 ILE 22 H -0.25 0.25 -0.12 -0.55 8.25 7.58 1gdjA1 ILE 22 HA -0.50 0.08 0.45 -0.75 4.18 3.46 1gdjA1 ILE 22 HB -0.15 0.03 0.09 -0.04 1.89 1.82 1gdjA1 ILE 22 HG12 -0.26 0.18 0.02 -0.04 1.49 1.39 1gdjA1 ILE 22 HG13 -0.11 0.00 0.02 -0.04 1.21 1.09 1gdjA1 ILE 22 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.66 1gdjA1 ILE 22 HD13 -0.37 0.00 -0.07 -0.04 0.88 0.40 1gdjA1 PRO 23 HA -0.08 0.06 0.33 -0.51 4.44 4.23 1gdjA1 PRO 23 HB2 -0.13 0.02 0.10 -0.04 2.28 2.23 1gdjA1 PRO 23 HB3 -0.09 0.09 0.11 -0.04 2.02 2.09 1gdjA1 PRO 23 HG2 -0.11 0.08 0.05 -0.04 2.03 2.01 1gdjA1 PRO 23 HG3 -0.09 0.03 0.03 -0.04 2.03 1.96 1gdjA1 PRO 23 HD2 -0.19 0.08 -0.04 -0.04 3.68 3.49 1gdjA1 PRO 23 HD3 -0.15 0.09 0.10 -0.04 3.65 3.65 1gdjA1 LYS 24 H -0.28 0.13 -0.20 -0.55 8.42 7.51 1gdjA1 LYS 24 HA -0.09 0.07 0.32 -0.75 4.32 3.87 1gdjA1 LYS 24 HB2 -0.20 -0.02 0.07 -0.04 1.87 1.67 1gdjA1 LYS 24 HB3 -0.50 0.08 0.12 -0.04 1.79 1.45 1gdjA1 LYS 24 HG2 -0.15 0.03 -0.26 -0.04 1.46 1.04 1gdjA1 LYS 24 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 1gdjA1 LYS 24 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.57 1gdjA1 LYS 24 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.48 1gdjA1 LYS 24 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.88 1gdjA1 LYS 24 HE3 0.13 0.00 -0.06 -0.04 2.99 3.02 1gdjA1 HIS 25 H -0.58 0.64 0.04 -0.55 8.41 7.96 1gdjA1 HIS 25 HA -0.05 0.03 0.51 -0.75 4.63 4.37 1gdjA1 HIS 25 HB2 -0.91 0.09 0.11 -0.04 3.26 2.50 1gdjA1 HIS 25 HB3 -0.21 -0.07 0.06 -0.04 3.20 2.94 1gdjA1 HIS 25 HD2 -0.07 -0.05 -0.08 -0.04 6.97 6.73 1gdjA1 HIS 25 HE1 -0.14 0.07 0.03 -0.04 7.75 7.67 1gdjA1 THR 26 H -0.11 0.65 -0.09 -0.55 8.28 8.18 1gdjA1 THR 26 HA 0.22 -0.03 0.44 -0.75 4.39 4.27 1gdjA1 THR 26 HB 0.19 -0.07 0.01 -0.04 4.32 4.41 1gdjA1 THR 26 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 1gdjA1 HIS 27 H 0.15 0.41 -0.21 -0.55 8.41 8.22 1gdjA1 HIS 27 HA 0.14 0.01 0.36 -0.75 4.63 4.39 1gdjA1 HIS 27 HB2 0.01 0.06 0.18 -0.04 3.26 3.47 1gdjA1 HIS 27 HB3 -0.00 0.16 0.25 -0.04 3.20 3.56 1gdjA1 HIS 27 HD2 0.01 0.02 -0.08 -0.04 6.97 6.87 1gdjA1 HIS 27 HE1 0.01 0.10 -0.03 -0.04 7.75 7.79 1gdjA1 ARG 28 H 0.15 0.56 -0.07 -0.55 8.46 8.54 1gdjA1 ARG 28 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1gdjA1 ARG 28 HB2 0.12 0.07 0.12 -0.04 1.90 2.17 1gdjA1 ARG 28 HB3 0.14 0.12 0.14 -0.04 1.80 2.16 1gdjA1 ARG 28 HG2 0.07 0.01 -0.02 -0.04 1.67 1.68 1gdjA1 ARG 28 HG3 0.05 -0.03 -0.22 -0.04 1.67 1.44 1gdjA1 ARG 28 HD2 0.01 -0.06 0.09 -0.04 3.22 3.22 1gdjA1 ARG 28 HD3 0.05 0.01 0.01 -0.04 3.22 3.26 1gdjA1 PHE 29 H 0.25 0.64 -0.13 -0.55 8.34 8.55 1gdjA1 PHE 29 HA -0.00 0.02 0.46 -0.75 4.62 4.34 1gdjA1 PHE 29 HB2 0.13 0.03 0.10 -0.04 3.15 3.36 1gdjA1 PHE 29 HB3 0.02 0.11 0.19 -0.04 3.06 3.33 1gdjA1 PHE 29 HD2 -0.22 0.05 -0.09 -0.04 7.28 6.98 1gdjA1 PHE 29 HE2 -0.48 0.01 -0.06 -0.04 7.38 6.81 1gdjA1 PHE 29 HZ -0.15 -0.02 -0.05 -0.04 7.32 7.06 1gdjA1 PHE 30 H 0.17 0.56 -0.12 -0.55 8.34 8.39 1gdjA1 PHE 30 HA -0.39 -0.06 0.43 -0.75 4.62 3.86 1gdjA1 PHE 30 HB2 -0.04 0.18 0.15 -0.04 3.15 3.40 1gdjA1 PHE 30 HB3 -0.09 -0.03 -0.00 -0.04 3.06 2.89 1gdjA1 PHE 30 HD2 -0.07 0.08 0.01 -0.04 7.28 7.26 1gdjA1 PHE 30 HE2 -0.61 0.01 -0.02 -0.04 7.38 6.72 1gdjA1 PHE 30 HZ 0.18 -0.02 -0.05 -0.04 7.32 7.39 1gdjA1 ILE 31 H -0.09 0.55 -0.11 -0.55 8.25 8.05 1gdjA1 ILE 31 HA -0.06 -0.02 0.49 -0.75 4.18 3.84 1gdjA1 ILE 31 HB -0.10 0.20 0.15 -0.04 1.89 2.10 1gdjA1 ILE 31 HG12 -0.43 0.18 0.07 -0.04 1.49 1.27 1gdjA1 ILE 31 HG13 -0.23 -0.03 -0.01 -0.04 1.21 0.89 1gdjA1 ILE 31 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.69 1gdjA1 ILE 31 HD13 -0.07 -0.02 0.04 -0.04 0.88 0.78 1gdjA1 LEU 32 H -0.11 0.59 -0.16 -0.55 8.37 8.14 1gdjA1 LEU 32 HA -0.07 0.00 0.51 -0.75 4.35 4.04 1gdjA1 LEU 32 HB2 -0.10 0.14 0.21 -0.04 1.64 1.85 1gdjA1 LEU 32 HB3 -0.08 -0.09 0.05 -0.04 1.64 1.49 1gdjA1 LEU 32 HG -0.03 0.09 0.01 -0.04 1.64 1.68 1gdjA1 LEU 32 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1gdjA1 LEU 32 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1gdjA1 VAL 33 H -0.35 0.58 -0.01 -0.55 8.24 7.91 1gdjA1 VAL 33 HA -0.17 0.00 0.39 -0.75 4.13 3.60 1gdjA1 VAL 33 HB -0.25 0.10 0.11 -0.04 2.12 2.04 1gdjA1 VAL 33 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1gdjA1 VAL 33 HG23 -0.89 0.04 -0.04 -0.04 0.95 0.03 1gdjA1 LEU 34 H -0.05 0.57 -0.19 -0.55 8.37 8.15 1gdjA1 LEU 34 HA 0.01 0.03 0.17 -0.75 4.35 3.81 1gdjA1 LEU 34 HB2 -0.00 0.19 0.16 -0.04 1.64 1.95 1gdjA1 LEU 34 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 1gdjA1 LEU 34 HG 0.03 0.01 0.06 -0.04 1.64 1.69 1gdjA1 LEU 34 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 1gdjA1 LEU 34 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1gdjA1 GLU 35 H -0.04 0.41 -0.34 -0.55 8.60 8.08 1gdjA1 GLU 35 HA -0.02 0.01 0.40 -0.75 4.29 3.92 1gdjA1 GLU 35 HB2 -0.04 0.12 0.16 -0.04 2.09 2.28 1gdjA1 GLU 35 HB3 -0.03 -0.07 0.00 -0.04 1.99 1.85 1gdjA1 GLU 35 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 1gdjA1 GLU 35 HG3 -0.04 0.36 0.06 -0.04 2.34 2.69 1gdjA1 ILE 36 H -0.04 0.39 -0.21 -0.55 8.25 7.85 1gdjA1 ILE 36 HA -0.02 0.01 0.46 -0.75 4.18 3.89 1gdjA1 ILE 36 HB -0.04 0.14 0.19 -0.04 1.89 2.14 1gdjA1 ILE 36 HG12 -0.03 -0.07 0.01 -0.04 1.49 1.36 1gdjA1 ILE 36 HG13 -0.04 0.01 0.00 -0.04 1.21 1.14 1gdjA1 ILE 36 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1gdjA1 ILE 36 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 1gdjA1 ALA 37 H -0.00 0.61 -0.12 -0.55 8.40 8.35 1gdjA1 ALA 37 HA 0.02 0.14 0.74 -0.75 4.34 4.49 1gdjA1 ALA 37 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1gdjA1 PRO 38 HA 0.02 0.08 0.54 -0.51 4.44 4.57 1gdjA1 PRO 38 HB2 0.01 -0.04 0.01 -0.04 2.28 2.22 1gdjA1 PRO 38 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1gdjA1 PRO 38 HG2 0.01 -0.04 0.08 -0.04 2.03 2.04 1gdjA1 PRO 38 HG3 0.00 0.12 0.08 -0.04 2.03 2.20 1gdjA1 PRO 38 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 1gdjA1 PRO 38 HD3 0.00 0.34 -0.24 -0.04 3.65 3.72 1gdjA1 ALA 39 H 0.03 0.14 -0.23 -0.55 8.40 7.79 1gdjA1 ALA 39 HA 0.02 0.07 0.42 -0.75 4.34 4.09 1gdjA1 ALA 39 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 1gdjA1 ALA 40 H 0.06 0.54 -0.37 -0.55 8.40 8.09 1gdjA1 ALA 40 HA 0.03 0.04 0.44 -0.75 4.34 4.10 1gdjA1 ALA 40 HB3 0.14 0.03 0.03 -0.04 1.41 1.57 1gdjA1 LYS 41 H 0.06 0.46 -0.39 -0.55 8.42 8.00 1gdjA1 LYS 41 HA 0.13 -0.01 0.30 -0.75 4.32 3.99 1gdjA1 LYS 41 HB2 0.04 0.10 0.12 -0.04 1.87 2.08 1gdjA1 LYS 41 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 1gdjA1 LYS 41 HG2 0.01 -0.05 -0.35 -0.04 1.46 1.02 1gdjA1 LYS 41 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.30 1gdjA1 LYS 41 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1gdjA1 LYS 41 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1gdjA1 LYS 41 HE2 -0.00 -0.19 -0.01 -0.04 2.99 2.74 1gdjA1 LYS 41 HE3 0.00 -0.02 -0.15 -0.04 2.99 2.77 1gdjA1 ASP 42 H 0.00 0.23 -0.15 -0.55 8.40 7.93 1gdjA1 ASP 42 HA -0.05 -0.01 0.38 -0.75 4.63 4.20 1gdjA1 ASP 42 HB2 -0.04 0.10 0.00 -0.04 2.71 2.73 1gdjA1 ASP 42 HB3 -0.04 -0.01 0.04 -0.04 2.70 2.65 1gdjA1 LEU 43 H -0.15 0.38 -0.46 -0.55 8.37 7.59 1gdjA1 LEU 43 HA -0.29 0.14 0.57 -0.75 4.35 4.01 1gdjA1 LEU 43 HB2 -0.93 0.08 0.02 -0.04 1.64 0.78 1gdjA1 LEU 43 HB3 -0.74 -0.05 0.02 -0.04 1.64 0.83 1gdjA1 LEU 43 HG -0.20 -0.04 0.01 -0.04 1.64 1.36 1gdjA1 LEU 43 HD13 -0.53 -0.03 -0.02 -0.04 0.93 0.30 1gdjA1 LEU 43 HD23 -0.21 0.02 -0.06 -0.04 0.89 0.61 1gdjA1 PHE 44 H -0.11 0.58 -0.10 -0.55 8.34 8.16 1gdjA1 PHE 44 HA -0.47 0.11 0.73 -0.75 4.62 4.24 1gdjA1 PHE 44 HB2 -0.46 0.10 0.14 -0.04 3.15 2.89 1gdjA1 PHE 44 HB3 -1.44 -0.14 -0.03 -0.04 3.06 1.41 1gdjA1 PHE 44 HD2 -0.26 0.07 -0.01 -0.04 7.28 7.03 1gdjA1 PHE 44 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 1gdjA1 PHE 44 HZ 0.08 -0.03 -0.07 -0.04 7.32 7.26 1gdjA1 SER 45 H -0.32 0.19 0.16 -0.55 8.46 7.94 1gdjA1 SER 45 HA -0.13 0.16 0.32 -0.75 4.49 4.09 1gdjA1 SER 45 HB2 -0.02 0.03 0.00 -0.04 3.95 3.92 1gdjA1 SER 45 HB3 -0.07 0.09 0.11 -0.04 3.93 4.02 1gdjA1 PHE 46 H -0.60 0.02 -0.20 -0.55 8.34 7.02 1gdjA1 PHE 46 HA -0.02 0.12 0.38 -0.75 4.62 4.35 1gdjA1 PHE 46 HB2 -0.05 -0.06 0.06 -0.04 3.15 3.05 1gdjA1 PHE 46 HB3 -0.01 -0.03 0.01 -0.04 3.06 2.99 1gdjA1 PHE 46 HD2 -0.13 0.05 -0.22 -0.04 7.28 6.93 1gdjA1 PHE 46 HE2 -0.70 0.05 -0.06 -0.04 7.38 6.62 1gdjA1 PHE 46 HZ -0.10 0.03 -0.03 -0.04 7.32 7.17 1gdjA1 LEU 47 H -0.19 0.34 -0.41 -0.55 8.37 7.56 1gdjA1 LEU 47 HA 0.03 0.15 0.96 -0.75 4.35 4.73 1gdjA1 LEU 47 HB2 -0.06 0.23 0.01 -0.04 1.64 1.78 1gdjA1 LEU 47 HB3 -0.03 -0.05 -0.18 -0.04 1.64 1.34 1gdjA1 LEU 47 HG -0.27 -0.12 -0.12 -0.04 1.64 1.10 1gdjA1 LEU 47 HD13 -0.14 0.02 -0.02 -0.04 0.93 0.74 1gdjA1 LEU 47 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.68 1gdjA1 LYS 48 H -0.08 0.41 0.07 -0.55 8.42 8.26 1gdjA1 LYS 48 HA -0.02 -0.06 0.41 -0.75 4.32 3.89 1gdjA1 LYS 48 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1gdjA1 LYS 48 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.72 1gdjA1 LYS 48 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.31 1gdjA1 LYS 48 HG3 -0.10 0.40 0.06 -0.04 1.46 1.77 1gdjA1 LYS 48 HD2 -0.07 -0.08 -0.03 -0.04 1.69 1.46 1gdjA1 LYS 48 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1gdjA1 LYS 48 HE2 -0.16 0.31 -0.49 -0.04 2.99 2.62 1gdjA1 LYS 48 HE3 -0.16 -0.29 -0.68 -0.04 2.99 1.83 1gdjA1 GLY 49 H -0.01 0.08 0.25 -0.55 8.43 8.21 1gdjA1 GLY 49 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.73 1gdjA1 GLY 49 HA3 -0.00 0.16 0.72 -0.51 4.01 4.38 1gdjA1 THR 50 H 0.00 0.38 0.17 -0.55 8.28 8.28 1gdjA1 THR 50 HA 0.01 0.13 0.91 -0.75 4.39 4.69 1gdjA1 THR 50 HB 0.02 -0.10 0.12 -0.04 4.32 4.32 1gdjA1 THR 50 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1gdjA1 SER 51 H 0.01 0.06 0.16 -0.55 8.46 8.15 1gdjA1 SER 51 HA 0.01 0.15 0.68 -0.75 4.49 4.58 1gdjA1 SER 51 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1gdjA1 SER 51 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 1gdjA1 GLU 52 H 0.02 0.02 0.13 -0.55 8.60 8.22 1gdjA1 GLU 52 HA 0.02 0.24 0.82 -0.75 4.29 4.62 1gdjA1 GLU 52 HB2 0.05 0.02 -0.08 -0.04 2.09 2.04 1gdjA1 GLU 52 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 1gdjA1 GLU 52 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1gdjA1 GLU 52 HG3 0.02 -0.05 -0.24 -0.04 2.34 2.03 1gdjA1 VAL 53 H 0.04 0.12 0.07 -0.55 8.24 7.93 1gdjA1 VAL 53 HA 0.02 0.12 0.53 -0.75 4.13 4.05 1gdjA1 VAL 53 HB -0.09 -0.03 0.11 -0.04 2.12 2.07 1gdjA1 VAL 53 HG13 0.02 0.04 -0.05 -0.04 0.97 0.93 1gdjA1 VAL 53 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 1gdjA1 PRO 54 HA 0.05 0.01 0.42 -0.51 4.44 4.41 1gdjA1 PRO 54 HB2 0.01 -0.15 -0.05 -0.04 2.28 2.05 1gdjA1 PRO 54 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1gdjA1 PRO 54 HG2 0.01 -0.07 0.08 -0.04 2.03 2.01 1gdjA1 PRO 54 HG3 0.04 0.20 0.14 -0.04 2.03 2.37 1gdjA1 PRO 54 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 1gdjA1 PRO 54 HD3 0.03 0.32 0.30 -0.04 3.65 4.27 1gdjA1 GLN 55 H -0.02 0.07 0.17 -0.55 8.47 8.15 1gdjA1 GLN 55 HA -0.06 0.27 0.87 -0.75 4.36 4.69 1gdjA1 GLN 55 HB2 -0.13 -0.02 0.03 -0.04 2.15 1.99 1gdjA1 GLN 55 HB3 -0.32 0.02 0.07 -0.04 2.02 1.75 1gdjA1 GLN 55 HG2 -0.11 0.14 -0.17 -0.04 2.40 2.22 1gdjA1 GLN 55 HG3 -0.09 -0.04 0.05 -0.04 2.39 2.28 1gdjA1 GLN 55 HE21 -0.08 -0.00 -0.02 -0.04 6.97 6.83 1gdjA1 GLN 55 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 1gdjA1 ASN 56 H -0.03 0.03 -0.02 -0.55 8.53 7.96 1gdjA1 ASN 56 HA -0.05 0.24 0.80 -0.75 4.76 5.00 1gdjA1 ASN 56 HB2 -0.04 -0.01 0.11 -0.04 2.88 2.90 1gdjA1 ASN 56 HB3 -0.04 0.02 0.14 -0.04 2.79 2.87 1gdjA1 ASN 56 HD21 -0.08 0.00 -0.07 -0.04 7.03 6.84 1gdjA1 ASN 56 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.63 1gdjA1 ASN 57 H -0.03 0.24 -0.25 -0.55 8.53 7.95 1gdjA1 ASN 57 HA -0.03 0.24 0.70 -0.75 4.76 4.91 1gdjA1 ASN 57 HB2 -0.02 0.03 -0.03 -0.04 2.88 2.82 1gdjA1 ASN 57 HB3 -0.07 0.03 0.07 -0.04 2.79 2.78 1gdjA1 ASN 57 HD21 0.05 0.03 0.05 -0.04 7.03 7.12 1gdjA1 ASN 57 HD22 0.02 0.07 0.04 -0.04 7.74 7.84 1gdjA1 PRO 58 HA -0.03 0.08 0.47 -0.51 4.44 4.44 1gdjA1 PRO 58 HB2 -0.00 0.04 0.00 -0.04 2.28 2.29 1gdjA1 PRO 58 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 1gdjA1 PRO 58 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 1gdjA1 PRO 58 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1gdjA1 PRO 58 HD2 -0.01 0.08 0.28 -0.04 3.68 3.99 1gdjA1 PRO 58 HD3 -0.02 0.34 0.25 -0.04 3.65 4.18 1gdjA1 GLU 59 H -0.06 0.11 -0.25 -0.55 8.60 7.85 1gdjA1 GLU 59 HA -0.00 0.16 0.55 -0.75 4.29 4.24 1gdjA1 GLU 59 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.05 1gdjA1 GLU 59 HB3 0.13 0.02 -0.02 -0.04 1.99 2.08 1gdjA1 GLU 59 HG2 0.07 0.04 -0.01 -0.04 2.34 2.40 1gdjA1 GLU 59 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 1gdjA1 LEU 60 H -0.40 0.09 -0.15 -0.55 8.37 7.35 1gdjA1 LEU 60 HA -1.49 0.06 0.43 -0.75 4.35 2.59 1gdjA1 LEU 60 HB2 -0.56 0.01 0.05 -0.04 1.64 1.10 1gdjA1 LEU 60 HB3 -0.22 0.08 0.05 -0.04 1.64 1.51 1gdjA1 LEU 60 HG -0.42 -0.05 -0.03 -0.04 1.64 1.10 1gdjA1 LEU 60 HD13 -0.16 0.03 -0.06 -0.04 0.93 0.71 1gdjA1 LEU 60 HD23 0.18 0.05 -0.41 -0.04 0.89 0.66 1gdjA1 GLN 61 H -0.10 0.42 -0.22 -0.55 8.47 8.02 1gdjA1 GLN 61 HA 0.03 0.03 0.32 -0.75 4.36 3.99 1gdjA1 GLN 61 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 1gdjA1 GLN 61 HB3 -0.02 -0.00 -0.10 -0.04 2.02 1.86 1gdjA1 GLN 61 HG2 -0.03 0.02 -0.15 -0.04 2.40 2.20 1gdjA1 GLN 61 HG3 -0.03 0.03 -0.05 -0.04 2.39 2.30 1gdjA1 GLN 61 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.82 1gdjA1 GLN 61 HE22 -0.04 0.17 -0.02 -0.04 7.69 7.76 1gdjA1 ALA 62 H 0.01 0.48 -0.19 -0.55 8.40 8.15 1gdjA1 ALA 62 HA 0.08 0.02 0.44 -0.75 4.34 4.13 1gdjA1 ALA 62 HB3 0.07 0.01 0.12 -0.04 1.41 1.58 1gdjA1 HIS 63 H 0.16 0.51 -0.19 -0.55 8.41 8.34 1gdjA1 HIS 63 HA 0.20 0.02 0.39 -0.75 4.63 4.50 1gdjA1 HIS 63 HB2 0.34 -0.01 0.09 -0.04 3.26 3.65 1gdjA1 HIS 63 HB3 0.18 0.11 0.18 -0.04 3.20 3.63 1gdjA1 HIS 63 HD2 0.74 0.01 -0.15 -0.04 6.97 7.53 1gdjA1 HIS 63 HE1 0.40 0.02 -0.06 -0.04 7.75 8.07 1gdjA1 ALA 64 H 0.31 0.59 0.01 -0.55 8.40 8.77 1gdjA1 ALA 64 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 1gdjA1 ALA 64 HB3 0.28 0.02 0.12 -0.04 1.41 1.79 1gdjA1 GLY 65 H 0.15 0.50 -0.29 -0.55 8.43 8.24 1gdjA1 GLY 65 HA2 0.36 -0.01 0.26 -0.51 4.01 4.11 1gdjA1 GLY 65 HA3 0.19 0.13 0.27 -0.51 4.01 4.09 1gdjA1 LYS 66 H 0.12 0.53 -0.11 -0.55 8.42 8.40 1gdjA1 LYS 66 HA 0.14 -0.01 0.46 -0.75 4.32 4.15 1gdjA1 LYS 66 HB2 0.04 0.19 0.16 -0.04 1.87 2.23 1gdjA1 LYS 66 HB3 0.07 -0.09 -0.03 -0.04 1.79 1.70 1gdjA1 LYS 66 HG2 0.09 -0.08 0.03 -0.04 1.46 1.46 1gdjA1 LYS 66 HG3 0.11 0.05 0.10 -0.04 1.46 1.68 1gdjA1 LYS 66 HD2 0.14 0.08 -0.05 -0.04 1.69 1.82 1gdjA1 LYS 66 HD3 0.12 -0.06 -0.02 -0.04 1.68 1.68 1gdjA1 LYS 66 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 1gdjA1 LYS 66 HE3 0.12 -0.06 -0.15 -0.04 2.99 2.87 1gdjA1 VAL 67 H -0.01 0.53 -0.07 -0.55 8.24 8.14 1gdjA1 VAL 67 HA 0.01 0.01 0.44 -0.75 4.13 3.84 1gdjA1 VAL 67 HB -0.11 0.12 0.15 -0.04 2.12 2.24 1gdjA1 VAL 67 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 1gdjA1 VAL 67 HG23 -0.16 0.05 -0.01 -0.04 0.95 0.79 1gdjA1 PHE 68 H 0.29 0.65 -0.06 -0.55 8.34 8.67 1gdjA1 PHE 68 HA 0.05 0.00 0.46 -0.75 4.62 4.39 1gdjA1 PHE 68 HB2 -0.10 0.14 0.10 -0.04 3.15 3.24 1gdjA1 PHE 68 HB3 -0.05 -0.04 -0.03 -0.04 3.06 2.89 1gdjA1 PHE 68 HD2 -0.65 0.16 0.05 -0.04 7.28 6.79 1gdjA1 PHE 68 HE2 -1.33 -0.01 -0.00 -0.04 7.38 6.00 1gdjA1 PHE 68 HZ -0.28 0.01 -0.00 -0.04 7.32 7.01 1gdjA1 LYS 69 H 0.33 0.54 -0.17 -0.55 8.42 8.56 1gdjA1 LYS 69 HA -0.06 0.01 0.43 -0.75 4.32 3.95 1gdjA1 LYS 69 HB2 0.40 0.09 0.12 -0.04 1.87 2.44 1gdjA1 LYS 69 HB3 0.15 0.08 0.12 -0.04 1.79 2.10 1gdjA1 LYS 69 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1gdjA1 LYS 69 HG3 -0.18 -0.09 0.05 -0.04 1.46 1.20 1gdjA1 LYS 69 HD2 0.50 0.02 0.00 -0.04 1.69 2.17 1gdjA1 LYS 69 HD3 0.24 0.01 -0.02 -0.04 1.68 1.86 1gdjA1 LYS 69 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.77 1gdjA1 LYS 69 HE3 0.12 0.01 -0.02 -0.04 2.99 3.06 1gdjA1 LEU 70 H 0.05 0.58 -0.16 -0.55 8.37 8.30 1gdjA1 LEU 70 HA -0.08 0.01 0.47 -0.75 4.35 3.99 1gdjA1 LEU 70 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 1gdjA1 LEU 70 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.48 1gdjA1 LEU 70 HG 0.01 0.15 0.06 -0.04 1.64 1.83 1gdjA1 LEU 70 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1gdjA1 LEU 70 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 1gdjA1 VAL 71 H 0.05 0.48 -0.15 -0.55 8.24 8.07 1gdjA1 VAL 71 HA -0.05 0.05 0.43 -0.75 4.13 3.81 1gdjA1 VAL 71 HB 0.26 0.12 0.12 -0.04 2.12 2.58 1gdjA1 VAL 71 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.93 1gdjA1 VAL 71 HG23 0.09 0.04 0.01 -0.04 0.95 1.05 1gdjA1 TYR 72 H 0.05 0.52 -0.20 -0.55 8.29 8.11 1gdjA1 TYR 72 HA -0.49 -0.01 0.45 -0.75 4.56 3.75 1gdjA1 TYR 72 HB2 -0.25 -0.01 0.06 -0.04 3.06 2.83 1gdjA1 TYR 72 HB3 -0.52 0.13 0.21 -0.04 2.98 2.75 1gdjA1 TYR 72 HD2 -0.85 -0.01 -0.03 -0.04 7.15 6.22 1gdjA1 TYR 72 HE2 -0.54 -0.02 -0.04 -0.04 6.85 6.20 1gdjA1 GLU 73 H -0.42 0.71 -0.09 -0.55 8.60 8.25 1gdjA1 GLU 73 HA -0.79 -0.01 0.39 -0.75 4.29 3.13 1gdjA1 GLU 73 HB2 -0.27 0.08 0.14 -0.04 2.09 2.00 1gdjA1 GLU 73 HB3 -0.31 -0.07 0.08 -0.04 1.99 1.65 1gdjA1 GLU 73 HG2 -0.59 -0.06 0.03 -0.04 2.34 1.68 1gdjA1 GLU 73 HG3 -0.57 0.22 0.10 -0.04 2.34 2.04 1gdjA1 ALA 74 H -0.22 0.47 -0.34 -0.55 8.40 7.76 1gdjA1 ALA 74 HA -0.15 -0.02 0.46 -0.75 4.34 3.88 1gdjA1 ALA 74 HB3 -0.12 0.03 0.11 -0.04 1.41 1.40 1gdjA1 ALA 75 H -0.25 0.52 -0.12 -0.55 8.40 8.00 1gdjA1 ALA 75 HA -0.16 0.01 0.37 -0.75 4.34 3.81 1gdjA1 ALA 75 HB3 -0.27 0.02 0.07 -0.04 1.41 1.19 1gdjA1 ILE 76 H -0.30 0.47 -0.15 -0.55 8.25 7.72 1gdjA1 ILE 76 HA -0.12 0.00 0.48 -0.75 4.18 3.79 1gdjA1 ILE 76 HB -0.30 0.12 0.14 -0.04 1.89 1.81 1gdjA1 ILE 76 HG12 -0.40 0.24 0.06 -0.04 1.49 1.35 1gdjA1 ILE 76 HG13 -0.39 -0.03 -0.02 -0.04 1.21 0.73 1gdjA1 ILE 76 HG23 -0.12 -0.02 -0.06 -0.04 0.93 0.70 1gdjA1 ILE 76 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.78 1gdjA1 GLN 77 H -0.19 0.50 -0.12 -0.55 8.47 8.12 1gdjA1 GLN 77 HA -0.10 -0.04 0.48 -0.75 4.36 3.96 1gdjA1 GLN 77 HB2 -0.14 0.08 0.20 -0.04 2.15 2.25 1gdjA1 GLN 77 HB3 -0.11 0.09 0.25 -0.04 2.02 2.21 1gdjA1 GLN 77 HG2 -0.08 0.25 0.06 -0.04 2.40 2.60 1gdjA1 GLN 77 HG3 -0.08 -0.06 0.12 -0.04 2.39 2.33 1gdjA1 GLN 77 HE21 -0.07 -0.00 0.02 -0.04 6.97 6.88 1gdjA1 GLN 77 HE22 -0.07 0.01 0.03 -0.04 7.69 7.62 1gdjA1 LEU 78 H -0.11 0.59 -0.12 -0.55 8.37 8.18 1gdjA1 LEU 78 HA -0.06 -0.03 0.19 -0.75 4.35 3.69 1gdjA1 LEU 78 HB2 -0.09 0.08 0.07 -0.04 1.64 1.67 1gdjA1 LEU 78 HB3 -0.06 0.09 -0.23 -0.04 1.64 1.39 1gdjA1 LEU 78 HG -0.08 0.02 -0.15 -0.04 1.64 1.39 1gdjA1 LEU 78 HD13 -0.06 -0.02 -0.20 -0.04 0.93 0.61 1gdjA1 LEU 78 HD23 -0.05 -0.02 -0.30 -0.04 0.89 0.48 1gdjA1 GLU 79 H -0.08 0.33 -0.26 -0.55 8.60 8.04 1gdjA1 GLU 79 HA -0.05 0.28 0.57 -0.75 4.29 4.33 1gdjA1 GLU 79 HB2 -0.06 -0.07 0.07 -0.04 2.09 1.99 1gdjA1 GLU 79 HB3 -0.07 0.03 0.18 -0.04 1.99 2.10 1gdjA1 GLU 79 HG2 -0.04 0.12 -0.06 -0.04 2.34 2.32 1gdjA1 GLU 79 HG3 -0.04 -0.14 -0.32 -0.04 2.34 1.80 1gdjA1 VAL 80 H -0.07 0.67 0.02 -0.55 8.24 8.31 1gdjA1 VAL 80 HA -0.04 0.03 0.49 -0.75 4.13 3.86 1gdjA1 VAL 80 HB -0.06 0.04 0.15 -0.04 2.12 2.20 1gdjA1 VAL 80 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.69 1gdjA1 VAL 80 HG23 -0.05 -0.00 0.04 -0.04 0.95 0.89 1gdjA1 THR 81 H -0.05 0.58 0.07 -0.55 8.28 8.33 1gdjA1 THR 81 HA -0.03 0.16 0.92 -0.75 4.39 4.68 1gdjA1 THR 81 HB -0.04 -0.06 0.07 -0.04 4.32 4.25 1gdjA1 THR 81 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.10 1gdjA1 GLY 82 H -0.05 0.33 -0.03 -0.55 8.43 8.14 1gdjA1 GLY 82 HA2 -0.04 0.29 0.41 -0.51 4.01 4.16 1gdjA1 GLY 82 HA3 -0.03 0.03 0.55 -0.51 4.01 4.05 1gdjA1 VAL 83 H -0.05 0.18 -0.22 -0.55 8.24 7.60 1gdjA1 VAL 83 HA -0.04 0.18 0.73 -0.75 4.13 4.25 1gdjA1 VAL 83 HB -0.04 -0.00 -0.01 -0.04 2.12 2.02 1gdjA1 VAL 83 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 1gdjA1 VAL 83 HG23 -0.04 -0.01 -0.30 -0.04 0.95 0.55 1gdjA1 VAL 84 H -0.05 0.23 0.07 -0.55 8.24 7.94 1gdjA1 VAL 84 HA -0.07 0.10 0.64 -0.75 4.13 4.05 1gdjA1 VAL 84 HB -0.06 0.02 0.05 -0.04 2.12 2.09 1gdjA1 VAL 84 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1gdjA1 VAL 84 HG23 -0.07 0.00 -0.18 -0.04 0.95 0.65 1gdjA1 VAL 85 H -0.06 0.15 0.00 -0.55 8.24 7.78 1gdjA1 VAL 85 HA -0.04 0.13 0.66 -0.75 4.13 4.12 1gdjA1 VAL 85 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 1gdjA1 VAL 85 HG13 -0.03 0.10 -0.08 -0.04 0.97 0.92 1gdjA1 VAL 85 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.78 1gdjA1 THR 86 H -0.03 0.12 0.15 -0.55 8.28 7.96 1gdjA1 THR 86 HA -0.04 0.08 0.35 -0.75 4.39 4.03 1gdjA1 THR 86 HB -0.02 -0.00 -0.02 -0.04 4.32 4.24 1gdjA1 THR 86 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 1gdjA1 ASP 87 H -0.03 0.14 0.18 -0.55 8.40 8.15 1gdjA1 ASP 87 HA -0.02 0.18 0.35 -0.75 4.63 4.39 1gdjA1 ASP 87 HB2 -0.02 -0.05 0.23 -0.04 2.71 2.83 1gdjA1 ASP 87 HB3 -0.03 0.37 -0.18 -0.04 2.70 2.81 1gdjA1 ALA 88 H -0.02 0.22 0.16 -0.55 8.40 8.22 1gdjA1 ALA 88 HA -0.01 0.17 0.59 -0.75 4.34 4.33 1gdjA1 ALA 88 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1gdjA1 THR 89 H -0.01 0.15 0.03 -0.55 8.28 7.90 1gdjA1 THR 89 HA -0.01 0.10 0.43 -0.75 4.39 4.16 1gdjA1 THR 89 HB -0.02 0.01 0.05 -0.04 4.32 4.32 1gdjA1 THR 89 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 1gdjA1 LEU 90 H -0.02 0.04 -0.35 -0.55 8.37 7.49 1gdjA1 LEU 90 HA -0.03 0.11 0.56 -0.75 4.35 4.24 1gdjA1 LEU 90 HB2 -0.03 -0.16 0.07 -0.04 1.64 1.48 1gdjA1 LEU 90 HB3 -0.03 0.09 -0.02 -0.04 1.64 1.63 1gdjA1 LEU 90 HG -0.04 -0.07 -0.06 -0.04 1.64 1.43 1gdjA1 LEU 90 HD13 -0.05 0.04 -0.09 -0.04 0.93 0.79 1gdjA1 LEU 90 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.75 1gdjA1 LYS 91 H -0.02 0.30 -0.18 -0.55 8.42 7.97 1gdjA1 LYS 91 HA -0.01 0.13 0.68 -0.75 4.32 4.37 1gdjA1 LYS 91 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.83 1gdjA1 LYS 91 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 1gdjA1 LYS 91 HG2 -0.02 -0.08 0.08 -0.04 1.46 1.40 1gdjA1 LYS 91 HG3 -0.01 0.04 0.17 -0.04 1.46 1.61 1gdjA1 LYS 91 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1gdjA1 LYS 91 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 1gdjA1 LYS 91 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 1gdjA1 LYS 91 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 1gdjA1 ASN 92 H -0.01 0.65 -0.00 -0.55 8.53 8.62 1gdjA1 ASN 92 HA -0.00 0.08 0.45 -0.75 4.76 4.53 1gdjA1 ASN 92 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 1gdjA1 ASN 92 HB3 -0.00 0.06 0.15 -0.04 2.79 2.96 1gdjA1 ASN 92 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 1gdjA1 ASN 92 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 1gdjA1 LEU 93 H -0.03 0.48 -0.20 -0.55 8.37 8.07 1gdjA1 LEU 93 HA -0.11 -0.04 0.26 -0.75 4.35 3.71 1gdjA1 LEU 93 HB2 -0.05 0.34 0.23 -0.04 1.64 2.12 1gdjA1 LEU 93 HB3 -0.09 0.12 0.10 -0.04 1.64 1.74 1gdjA1 LEU 93 HG -0.07 -0.03 0.00 -0.04 1.64 1.50 1gdjA1 LEU 93 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.80 1gdjA1 LEU 93 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.35 1gdjA1 GLY 94 H -0.04 0.31 -0.51 -0.55 8.43 7.64 1gdjA1 GLY 94 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 1gdjA1 GLY 94 HA3 0.00 0.09 0.07 -0.51 4.01 3.66 1gdjA1 SER 95 H -0.01 0.43 -0.26 -0.55 8.46 8.07 1gdjA1 SER 95 HA 0.03 0.03 0.47 -0.75 4.49 4.26 1gdjA1 SER 95 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 1gdjA1 SER 95 HB3 0.01 0.04 0.17 -0.04 3.93 4.10 1gdjA1 VAL 96 H -0.01 0.43 -0.02 -0.55 8.24 8.10 1gdjA1 VAL 96 HA 0.04 0.02 0.38 -0.75 4.13 3.82 1gdjA1 VAL 96 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 1gdjA1 VAL 96 HG13 0.01 0.00 -0.10 -0.04 0.97 0.85 1gdjA1 VAL 96 HG23 0.08 -0.00 -0.17 -0.04 0.95 0.81 1gdjA1 HIS 97 H 0.02 0.62 -0.18 -0.55 8.41 8.32 1gdjA1 HIS 97 HA 0.02 -0.01 0.52 -0.75 4.63 4.40 1gdjA1 HIS 97 HB2 0.10 0.16 0.11 -0.04 3.26 3.59 1gdjA1 HIS 97 HB3 0.09 -0.02 -0.06 -0.04 3.20 3.17 1gdjA1 HIS 97 HD2 0.06 -0.03 -0.08 -0.04 6.97 6.88 1gdjA1 HIS 97 HE1 0.14 -0.04 -0.08 -0.04 7.75 7.73 1gdjA1 VAL 98 H 0.12 0.51 -0.08 -0.55 8.24 8.23 1gdjA1 VAL 98 HA 0.08 0.05 0.52 -0.75 4.13 4.03 1gdjA1 VAL 98 HB 0.06 0.16 0.21 -0.04 2.12 2.50 1gdjA1 VAL 98 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.85 1gdjA1 VAL 98 HG23 0.08 0.02 0.09 -0.04 0.95 1.10 1gdjA1 SER 99 H 0.05 0.44 -0.20 -0.55 8.46 8.20 1gdjA1 SER 99 HA 0.02 0.01 0.35 -0.75 4.49 4.11 1gdjA1 SER 99 HB2 0.02 0.14 0.12 -0.04 3.95 4.19 1gdjA1 SER 99 HB3 0.01 -0.07 0.01 -0.04 3.93 3.83 1gdjA1 LYS 100 H 0.02 0.38 -0.21 -0.55 8.42 8.06 1gdjA1 LYS 100 HA -0.06 0.05 0.49 -0.75 4.32 4.04 1gdjA1 LYS 100 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1gdjA1 LYS 100 HB3 -0.15 -0.01 0.13 -0.04 1.79 1.71 1gdjA1 LYS 100 HG2 0.02 0.17 0.09 -0.04 1.46 1.69 1gdjA1 LYS 100 HG3 0.01 -0.13 0.00 -0.04 1.46 1.31 1gdjA1 LYS 100 HD2 -0.11 0.03 0.09 -0.04 1.69 1.66 1gdjA1 LYS 100 HD3 -0.06 0.06 0.02 -0.04 1.68 1.66 1gdjA1 LYS 100 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1gdjA1 LYS 100 HE3 -0.00 -0.09 0.02 -0.04 2.99 2.88 1gdjA1 GLY 101 H -0.00 0.35 -0.47 -0.55 8.43 7.76 1gdjA1 GLY 101 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 1gdjA1 GLY 101 HA3 -0.03 0.05 0.57 -0.51 4.01 4.10 1gdjA1 VAL 102 H -0.02 0.51 0.05 -0.55 8.24 8.22 1gdjA1 VAL 102 HA -0.14 0.03 0.48 -0.75 4.13 3.75 1gdjA1 VAL 102 HB -0.08 -0.03 0.03 -0.04 2.12 2.00 1gdjA1 VAL 102 HG13 -0.40 -0.02 -0.14 -0.04 0.97 0.37 1gdjA1 VAL 102 HG23 -0.34 0.01 -0.03 -0.04 0.95 0.55 1gdjA1 ALA 103 H 0.74 0.12 0.18 -0.55 8.40 8.89 1gdjA1 ALA 103 HA 0.15 0.26 0.81 -0.75 4.34 4.80 1gdjA1 ALA 103 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 1gdjA1 ASP 104 H 0.11 0.22 0.15 -0.55 8.40 8.34 1gdjA1 ASP 104 HA 0.32 0.09 0.33 -0.75 4.63 4.61 1gdjA1 ASP 104 HB2 0.06 -0.02 0.14 -0.04 2.71 2.84 1gdjA1 ASP 104 HB3 0.05 0.03 -0.02 -0.04 2.70 2.72 1gdjA1 ALA 105 H 0.03 0.10 -0.13 -0.55 8.40 7.85 1gdjA1 ALA 105 HA 0.06 0.11 0.49 -0.75 4.34 4.24 1gdjA1 ALA 105 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1gdjA1 HIS 106 H 0.09 0.41 -0.49 -0.55 8.41 7.88 1gdjA1 HIS 106 HA 0.02 0.09 0.45 -0.75 4.63 4.43 1gdjA1 HIS 106 HB2 -0.12 0.22 0.05 -0.04 3.26 3.37 1gdjA1 HIS 106 HB3 -0.12 -0.05 -0.02 -0.04 3.20 2.97 1gdjA1 HIS 106 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1gdjA1 HIS 106 HE1 -0.04 0.32 0.11 -0.04 7.75 8.09 1gdjA1 PHE 107 H 0.42 0.48 -0.13 -0.55 8.34 8.55 1gdjA1 PHE 107 HA 0.22 -0.01 0.52 -0.75 4.62 4.60 1gdjA1 PHE 107 HB2 0.12 0.20 0.15 -0.04 3.15 3.58 1gdjA1 PHE 107 HB3 0.25 -0.05 -0.02 -0.04 3.06 3.19 1gdjA1 PHE 107 HD2 0.05 0.07 0.07 -0.04 7.28 7.43 1gdjA1 PHE 107 HE2 0.06 -0.00 -0.14 -0.04 7.38 7.25 1gdjA1 PHE 107 HZ 0.21 0.01 -0.14 -0.04 7.32 7.37 1gdjA1 PRO 108 HA 0.08 0.03 0.43 -0.51 4.44 4.48 1gdjA1 PRO 108 HB2 0.06 0.09 -0.01 -0.04 2.28 2.38 1gdjA1 PRO 108 HB3 0.06 0.02 0.07 -0.04 2.02 2.12 1gdjA1 PRO 108 HG2 0.08 0.08 0.04 -0.04 2.03 2.19 1gdjA1 PRO 108 HG3 0.13 0.02 0.02 -0.04 2.03 2.15 1gdjA1 PRO 108 HD2 0.13 0.37 -0.25 -0.04 3.68 3.89 1gdjA1 PRO 108 HD3 0.25 0.16 0.04 -0.04 3.65 4.06 1gdjA1 VAL 109 H 0.08 0.30 -0.37 -0.55 8.24 7.70 1gdjA1 VAL 109 HA 0.01 0.05 0.39 -0.75 4.13 3.82 1gdjA1 VAL 109 HB 0.08 0.23 0.20 -0.04 2.12 2.59 1gdjA1 VAL 109 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1gdjA1 VAL 109 HG23 0.07 0.01 0.04 -0.04 0.95 1.03 1gdjA1 VAL 110 H 0.05 0.36 -0.06 -0.55 8.24 8.04 1gdjA1 VAL 110 HA -0.00 0.03 0.38 -0.75 4.13 3.79 1gdjA1 VAL 110 HB 0.13 0.12 0.12 -0.04 2.12 2.45 1gdjA1 VAL 110 HG13 0.29 -0.01 -0.07 -0.04 0.97 1.14 1gdjA1 VAL 110 HG23 0.09 0.01 -0.01 -0.04 0.95 0.99 1gdjA1 LYS 111 H -0.12 0.44 -0.20 -0.55 8.42 7.99 1gdjA1 LYS 111 HA -0.91 0.00 0.37 -0.75 4.32 3.03 1gdjA1 LYS 111 HB2 -0.70 0.07 0.06 -0.04 1.87 1.26 1gdjA1 LYS 111 HB3 -0.17 0.10 0.16 -0.04 1.79 1.83 1gdjA1 LYS 111 HG2 -0.18 -0.02 -0.18 -0.04 1.46 1.04 1gdjA1 LYS 111 HG3 -0.50 -0.03 -0.01 -0.04 1.46 0.88 1gdjA1 LYS 111 HD2 0.11 -0.00 -0.06 -0.04 1.69 1.71 1gdjA1 LYS 111 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1gdjA1 LYS 111 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1gdjA1 LYS 111 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.98 1gdjA1 GLU 112 H -0.09 0.65 -0.07 -0.55 8.60 8.55 1gdjA1 GLU 112 HA -0.06 -0.02 0.36 -0.75 4.29 3.82 1gdjA1 GLU 112 HB2 -0.04 0.13 0.14 -0.04 2.09 2.28 1gdjA1 GLU 112 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.93 1gdjA1 GLU 112 HG2 -0.03 0.15 0.10 -0.04 2.34 2.52 1gdjA1 GLU 112 HG3 -0.02 0.00 0.02 -0.04 2.34 2.31 1gdjA1 ALA 113 H -0.07 0.46 -0.22 -0.55 8.40 8.02 1gdjA1 ALA 113 HA -0.05 0.02 0.29 -0.75 4.34 3.85 1gdjA1 ALA 113 HB3 -0.20 0.04 0.03 -0.04 1.41 1.24 1gdjA1 ILE 114 H -0.03 0.59 -0.14 -0.55 8.25 8.12 1gdjA1 ILE 114 HA 0.05 -0.00 0.45 -0.75 4.18 3.91 1gdjA1 ILE 114 HB -0.22 0.16 0.16 -0.04 1.89 1.95 1gdjA1 ILE 114 HG12 -0.86 -0.07 0.00 -0.04 1.49 0.52 1gdjA1 ILE 114 HG13 0.02 0.24 0.06 -0.04 1.21 1.49 1gdjA1 ILE 114 HG23 -0.38 -0.02 -0.12 -0.04 0.93 0.37 1gdjA1 ILE 114 HD13 -0.26 -0.02 -0.09 -0.04 0.88 0.47 1gdjA1 LEU 115 H -0.08 0.58 -0.04 -0.55 8.37 8.28 1gdjA1 LEU 115 HA -0.07 -0.03 0.46 -0.75 4.35 3.95 1gdjA1 LEU 115 HB2 -0.02 0.14 0.12 -0.04 1.64 1.84 1gdjA1 LEU 115 HB3 0.07 -0.06 0.01 -0.04 1.64 1.62 1gdjA1 LEU 115 HG -0.05 0.17 0.03 -0.04 1.64 1.76 1gdjA1 LEU 115 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1gdjA1 LEU 115 HD23 0.14 -0.03 -0.04 -0.04 0.89 0.92 1gdjA1 LYS 116 H -0.04 0.61 -0.14 -0.55 8.42 8.30 1gdjA1 LYS 116 HA -0.09 0.01 0.54 -0.75 4.32 4.02 1gdjA1 LYS 116 HB2 -0.03 0.12 0.10 -0.04 1.87 2.02 1gdjA1 LYS 116 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1gdjA1 LYS 116 HG2 -0.08 -0.07 0.02 -0.04 1.46 1.29 1gdjA1 LYS 116 HG3 -0.05 0.15 0.06 -0.04 1.46 1.57 1gdjA1 LYS 116 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.56 1gdjA1 LYS 116 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.54 1gdjA1 LYS 116 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1gdjA1 LYS 116 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1gdjA1 THR 117 H 0.03 0.41 -0.22 -0.55 8.28 7.95 1gdjA1 THR 117 HA 0.03 0.03 0.32 -0.75 4.39 4.02 1gdjA1 THR 117 HB 0.23 0.07 0.20 -0.04 4.32 4.78 1gdjA1 THR 117 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1gdjA1 ILE 118 H -0.12 0.68 0.02 -0.55 8.25 8.28 1gdjA1 ILE 118 HA -0.16 0.01 0.50 -0.75 4.18 3.77 1gdjA1 ILE 118 HB -0.38 0.12 0.17 -0.04 1.89 1.75 1gdjA1 ILE 118 HG12 -0.61 0.13 0.07 -0.04 1.49 1.04 1gdjA1 ILE 118 HG13 -2.20 -0.05 -0.01 -0.04 1.21 -1.09 1gdjA1 ILE 118 HG23 -0.21 -0.02 -0.10 -0.04 0.93 0.56 1gdjA1 ILE 118 HD13 -0.43 -0.02 -0.05 -0.04 0.88 0.34 1gdjA1 LYS 119 H -0.06 0.51 -0.30 -0.55 8.42 8.02 1gdjA1 LYS 119 HA 0.03 -0.06 0.27 -0.75 4.32 3.81 1gdjA1 LYS 119 HB2 -0.30 0.10 0.14 -0.04 1.87 1.77 1gdjA1 LYS 119 HB3 -0.24 0.11 0.12 -0.04 1.79 1.74 1gdjA1 LYS 119 HG2 -0.50 0.01 -0.05 -0.04 1.46 0.88 1gdjA1 LYS 119 HG3 -1.82 -0.08 0.01 -0.04 1.46 -0.48 1gdjA1 LYS 119 HD2 -0.49 0.02 -0.01 -0.04 1.69 1.16 1gdjA1 LYS 119 HD3 -0.41 0.01 -0.05 -0.04 1.68 1.19 1gdjA1 LYS 119 HE2 -0.60 -0.01 -0.04 -0.04 2.99 2.30 1gdjA1 LYS 119 HE3 -1.65 -0.02 -0.05 -0.04 2.99 1.22 1gdjA1 GLU 120 H -0.08 0.42 -0.19 -0.55 8.60 8.21 1gdjA1 GLU 120 HA -0.05 -0.02 0.46 -0.75 4.29 3.92 1gdjA1 GLU 120 HB2 -0.03 0.10 0.17 -0.04 2.09 2.28 1gdjA1 GLU 120 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1gdjA1 GLU 120 HG2 -0.06 -0.07 0.02 -0.04 2.34 2.20 1gdjA1 GLU 120 HG3 -0.07 0.24 0.11 -0.04 2.34 2.58 1gdjA1 VAL 121 H -0.10 0.52 -0.12 -0.55 8.24 8.00 1gdjA1 VAL 121 HA -0.21 -0.01 0.28 -0.75 4.13 3.43 1gdjA1 VAL 121 HB -0.14 0.07 0.22 -0.04 2.12 2.22 1gdjA1 VAL 121 HG13 -0.17 -0.00 -0.23 -0.04 0.97 0.53 1gdjA1 VAL 121 HG23 -0.73 0.02 0.01 -0.04 0.95 0.20 1gdjA1 VAL 122 H 0.01 0.54 -0.04 -0.55 8.24 8.20 1gdjA1 VAL 122 HA 0.04 0.04 0.45 -0.75 4.13 3.91 1gdjA1 VAL 122 HB 0.11 -0.11 -0.06 -0.04 2.12 2.02 1gdjA1 VAL 122 HG13 0.09 0.01 -0.01 -0.04 0.97 1.02 1gdjA1 VAL 122 HG23 0.25 0.08 -0.13 -0.04 0.95 1.11 1gdjA1 GLY 123 H 0.03 0.47 -0.23 -0.55 8.43 8.15 1gdjA1 GLY 123 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1gdjA1 GLY 123 HA3 0.03 -0.03 0.39 -0.51 4.01 3.90 1gdjA1 ALA 124 H 0.05 0.13 0.23 -0.55 8.40 8.27 1gdjA1 ALA 124 HA 0.09 0.06 0.42 -0.75 4.34 4.15 1gdjA1 ALA 124 HB3 0.05 0.00 0.11 -0.04 1.41 1.52 1gdjA1 LYS 125 H 0.09 0.45 -0.34 -0.55 8.42 8.07 1gdjA1 LYS 125 HA 0.07 0.08 0.58 -0.75 4.32 4.29 1gdjA1 LYS 125 HB2 0.08 0.07 -0.04 -0.04 1.87 1.94 1gdjA1 LYS 125 HB3 0.06 -0.08 0.07 -0.04 1.79 1.80 1gdjA1 LYS 125 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 1gdjA1 LYS 125 HG3 0.05 0.05 0.05 -0.04 1.46 1.57 1gdjA1 LYS 125 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 1gdjA1 LYS 125 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1gdjA1 LYS 125 HE2 0.06 0.01 0.01 -0.04 2.99 3.02 1gdjA1 LYS 125 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.91 1gdjA1 TRP 126 H 0.30 0.48 -0.40 -0.55 7.97 7.79 1gdjA1 TRP 126 HA 0.04 -0.08 0.48 -0.75 4.62 4.31 1gdjA1 TRP 126 HB2 0.01 0.16 0.06 -0.04 3.23 3.41 1gdjA1 TRP 126 HB3 0.01 0.02 0.01 -0.04 3.23 3.23 1gdjA1 TRP 126 HD1 -0.00 0.03 -0.11 -0.04 7.22 7.09 1gdjA1 TRP 126 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 1gdjA1 TRP 126 HE3 0.02 0.05 -0.32 -0.04 7.59 7.29 1gdjA1 TRP 126 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.36 1gdjA1 TRP 126 HZ3 0.02 -0.02 -0.15 -0.04 7.13 6.94 1gdjA1 TRP 126 HH2 0.02 -0.02 -0.09 -0.04 7.19 7.06 1gdjA1 SER 127 H -0.99 0.14 0.22 -0.55 8.46 7.29 1gdjA1 SER 127 HA -0.40 0.22 0.68 -0.75 4.49 4.23 1gdjA1 SER 127 HB2 -0.23 -0.14 0.16 -0.04 3.95 3.70 1gdjA1 SER 127 HB3 -0.16 0.26 -0.07 -0.04 3.93 3.91 1gdjA1 GLU 128 H -0.35 0.25 0.17 -0.55 8.60 8.12 1gdjA1 GLU 128 HA -0.42 0.13 0.55 -0.75 4.29 3.78 1gdjA1 GLU 128 HB2 -0.11 0.00 0.16 -0.04 2.09 2.10 1gdjA1 GLU 128 HB3 -0.07 0.04 0.06 -0.04 1.99 1.98 1gdjA1 GLU 128 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1gdjA1 GLU 128 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 1gdjA1 GLU 129 H -0.20 0.12 -0.05 -0.55 8.60 7.92 1gdjA1 GLU 129 HA -0.08 0.10 0.38 -0.75 4.29 3.93 1gdjA1 GLU 129 HB2 -0.08 0.04 0.09 -0.04 2.09 2.10 1gdjA1 GLU 129 HB3 -0.10 0.01 0.04 -0.04 1.99 1.90 1gdjA1 GLU 129 HG2 -0.05 0.03 -0.13 -0.04 2.34 2.15 1gdjA1 GLU 129 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 1gdjA1 LEU 130 H -0.27 0.05 -0.34 -0.55 8.37 7.26 1gdjA1 LEU 130 HA 0.03 0.07 0.46 -0.75 4.35 4.16 1gdjA1 LEU 130 HB2 -0.08 0.03 0.05 -0.04 1.64 1.61 1gdjA1 LEU 130 HB3 -0.40 -0.01 0.11 -0.04 1.64 1.30 1gdjA1 LEU 130 HG 0.28 -0.00 -0.35 -0.04 1.64 1.53 1gdjA1 LEU 130 HD13 0.33 -0.00 -0.09 -0.04 0.93 1.12 1gdjA1 LEU 130 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 1gdjA1 ASN 131 H -0.34 0.43 -0.07 -0.55 8.53 8.01 1gdjA1 ASN 131 HA 0.25 0.04 0.54 -0.75 4.76 4.84 1gdjA1 ASN 131 HB2 0.20 0.06 0.15 -0.04 2.88 3.25 1gdjA1 ASN 131 HB3 0.03 0.05 0.19 -0.04 2.79 3.02 1gdjA1 ASN 131 HD21 0.25 0.00 -0.01 -0.04 7.03 7.23 1gdjA1 ASN 131 HD22 0.48 0.02 0.05 -0.04 7.74 8.25 1gdjA1 SER 132 H -0.01 0.61 -0.02 -0.55 8.46 8.49 1gdjA1 SER 132 HA 0.06 0.00 0.45 -0.75 4.49 4.25 1gdjA1 SER 132 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1gdjA1 SER 132 HB3 -0.01 0.08 0.12 -0.04 3.93 4.08 1gdjA1 ALA 133 H 0.02 0.42 -0.31 -0.55 8.40 7.99 1gdjA1 ALA 133 HA -0.03 -0.02 0.33 -0.75 4.34 3.87 1gdjA1 ALA 133 HB3 -0.06 0.04 0.15 -0.04 1.41 1.49 1gdjA1 TRP 134 H 0.26 0.55 0.01 -0.55 7.97 8.24 1gdjA1 TRP 134 HA 0.06 0.00 0.43 -0.75 4.62 4.35 1gdjA1 TRP 134 HB2 0.06 0.11 0.16 -0.04 3.23 3.53 1gdjA1 TRP 134 HB3 0.05 -0.04 -0.03 -0.04 3.23 3.16 1gdjA1 TRP 134 HD1 0.06 0.18 -0.01 -0.04 7.22 7.41 1gdjA1 TRP 134 HE1 0.10 0.01 0.02 -0.04 10.20 10.28 1gdjA1 TRP 134 HE3 0.02 -0.04 -0.02 -0.04 7.59 7.51 1gdjA1 TRP 134 HZ2 0.21 0.04 -0.05 -0.04 7.44 7.60 1gdjA1 TRP 134 HZ3 -0.01 -0.00 0.00 -0.04 7.13 7.08 1gdjA1 TRP 134 HH2 0.36 0.02 -0.02 -0.04 7.19 7.50 1gdjA1 THR 135 H 0.21 0.50 -0.28 -0.55 8.28 8.16 1gdjA1 THR 135 HA 0.17 -0.01 0.35 -0.75 4.39 4.13 1gdjA1 THR 135 HB 0.09 0.10 0.18 -0.04 4.32 4.66 1gdjA1 THR 135 HG23 0.08 -0.02 -0.09 -0.04 1.22 1.15 1gdjA1 ILE 136 H 0.06 0.65 -0.02 -0.55 8.25 8.40 1gdjA1 ILE 136 HA 0.04 -0.01 0.40 -0.75 4.18 3.86 1gdjA1 ILE 136 HB -0.01 0.13 0.16 -0.04 1.89 2.14 1gdjA1 ILE 136 HG12 0.02 -0.03 0.05 -0.04 1.49 1.48 1gdjA1 ILE 136 HG13 0.03 -0.01 0.10 -0.04 1.21 1.29 1gdjA1 ILE 136 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.76 1gdjA1 ILE 136 HD13 -0.00 -0.01 0.02 -0.04 0.88 0.84 1gdjA1 ALA 137 H -0.00 0.53 -0.15 -0.55 8.40 8.23 1gdjA1 ALA 137 HA -0.05 0.01 0.34 -0.75 4.34 3.89 1gdjA1 ALA 137 HB3 -0.14 0.03 0.09 -0.04 1.41 1.35 1gdjA1 TYR 138 H 0.21 0.65 -0.17 -0.55 8.29 8.43 1gdjA1 TYR 138 HA 0.06 -0.01 0.44 -0.75 4.56 4.29 1gdjA1 TYR 138 HB2 0.15 0.05 0.09 -0.04 3.06 3.31 1gdjA1 TYR 138 HB3 0.10 0.09 0.14 -0.04 2.98 3.27 1gdjA1 TYR 138 HD2 0.08 0.03 -0.19 -0.04 7.15 7.03 1gdjA1 TYR 138 HE2 0.15 -0.01 -0.13 -0.04 6.85 6.82 1gdjA1 ASP 139 H 0.21 0.78 0.02 -0.55 8.40 8.86 1gdjA1 ASP 139 HA 0.12 -0.03 0.50 -0.75 4.63 4.46 1gdjA1 ASP 139 HB2 0.08 0.15 0.17 -0.04 2.71 3.07 1gdjA1 ASP 139 HB3 0.05 -0.04 -0.01 -0.04 2.70 2.66 1gdjA1 GLU 140 H -0.00 0.63 -0.14 -0.55 8.60 8.53 1gdjA1 GLU 140 HA -0.04 0.02 0.47 -0.75 4.29 3.99 1gdjA1 GLU 140 HB2 -0.04 0.10 0.08 -0.04 2.09 2.19 1gdjA1 GLU 140 HB3 -0.05 -0.07 -0.00 -0.04 1.99 1.83 1gdjA1 GLU 140 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1gdjA1 GLU 140 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 1gdjA1 LEU 141 H -0.08 0.55 -0.12 -0.55 8.37 8.18 1gdjA1 LEU 141 HA -0.09 0.00 0.47 -0.75 4.35 3.98 1gdjA1 LEU 141 HB2 -0.10 0.06 0.12 -0.04 1.64 1.68 1gdjA1 LEU 141 HB3 -0.16 0.09 0.14 -0.04 1.64 1.67 1gdjA1 LEU 141 HG -0.08 -0.04 -0.24 -0.04 1.64 1.24 1gdjA1 LEU 141 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1gdjA1 LEU 141 HD23 -0.07 0.01 -0.18 -0.04 0.89 0.61 1gdjA1 ALA 142 H -0.22 0.74 -0.08 -0.55 8.40 8.28 1gdjA1 ALA 142 HA -0.25 -0.03 0.41 -0.75 4.34 3.72 1gdjA1 ALA 142 HB3 -0.30 0.02 0.09 -0.04 1.41 1.18 1gdjA1 ILE 143 H -0.12 0.54 -0.25 -0.55 8.25 7.87 1gdjA1 ILE 143 HA -0.14 -0.01 0.40 -0.75 4.18 3.68 1gdjA1 ILE 143 HB -0.07 0.18 0.18 -0.04 1.89 2.14 1gdjA1 ILE 143 HG12 -0.06 -0.07 0.05 -0.04 1.49 1.37 1gdjA1 ILE 143 HG13 -0.06 0.14 0.10 -0.04 1.21 1.35 1gdjA1 ILE 143 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1gdjA1 ILE 143 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1gdjA1 VAL 144 H -0.09 0.42 -0.22 -0.55 8.24 7.80 1gdjA1 VAL 144 HA -0.06 0.02 0.48 -0.75 4.13 3.83 1gdjA1 VAL 144 HB -0.07 0.19 0.15 -0.04 2.12 2.35 1gdjA1 VAL 144 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.68 1gdjA1 VAL 144 HG23 -0.05 0.03 0.03 -0.04 0.95 0.92 1gdjA1 ILE 145 H -0.10 0.52 -0.13 -0.55 8.25 8.00 1gdjA1 ILE 145 HA -0.01 0.05 0.49 -0.75 4.18 3.96 1gdjA1 ILE 145 HB 0.03 0.06 0.08 -0.04 1.89 2.02 1gdjA1 ILE 145 HG12 0.02 -0.05 -0.03 -0.04 1.49 1.39 1gdjA1 ILE 145 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.17 1gdjA1 ILE 145 HG23 0.30 -0.01 -0.18 -0.04 0.93 0.99 1gdjA1 ILE 145 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 1gdjA1 LYS 146 H -0.23 0.74 -0.02 -0.55 8.42 8.36 1gdjA1 LYS 146 HA -0.08 -0.02 0.41 -0.75 4.32 3.88 1gdjA1 LYS 146 HB2 -0.20 0.18 0.19 -0.04 1.87 1.99 1gdjA1 LYS 146 HB3 -0.12 -0.05 0.05 -0.04 1.79 1.62 1gdjA1 LYS 146 HG2 -0.29 -0.11 0.05 -0.04 1.46 1.07 1gdjA1 LYS 146 HG3 -0.96 0.00 0.05 -0.04 1.46 0.51 1gdjA1 LYS 146 HD2 -0.37 0.06 -0.21 -0.04 1.69 1.13 1gdjA1 LYS 146 HD3 -0.19 -0.02 -0.01 -0.04 1.68 1.42 1gdjA1 LYS 146 HE2 -0.14 -0.07 0.05 -0.04 2.99 2.78 1gdjA1 LYS 146 HE3 -0.62 -0.02 0.02 -0.04 2.99 2.32 1gdjA1 LYS 147 H -0.07 0.40 -0.38 -0.55 8.42 7.82 1gdjA1 LYS 147 HA -0.03 0.02 0.37 -0.75 4.32 3.93 1gdjA1 LYS 147 HB2 -0.04 0.07 0.13 -0.04 1.87 1.98 1gdjA1 LYS 147 HB3 -0.04 0.20 0.17 -0.04 1.79 2.09 1gdjA1 LYS 147 HG2 -0.02 -0.01 -0.15 -0.04 1.46 1.23 1gdjA1 LYS 147 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1gdjA1 LYS 147 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 1gdjA1 LYS 147 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 1gdjA1 LYS 147 HE2 -0.04 0.09 0.06 -0.04 2.99 3.05 1gdjA1 LYS 147 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.89 1gdjA1 GLU 148 H -0.02 0.42 -0.11 -0.55 8.60 8.35 1gdjA1 GLU 148 HA -0.00 0.02 0.51 -0.75 4.29 4.06 1gdjA1 GLU 148 HB2 -0.00 0.16 0.21 -0.04 2.09 2.42 1gdjA1 GLU 148 HB3 -0.01 -0.05 0.16 -0.04 1.99 2.05 1gdjA1 GLU 148 HG2 -0.02 0.30 0.12 -0.04 2.34 2.70 1gdjA1 GLU 148 HG3 -0.02 -0.07 -0.21 -0.04 2.34 2.00 1gdjA1 MET 149 H 0.03 0.44 -0.24 -0.55 8.47 8.15 1gdjA1 MET 149 HA 0.06 0.13 0.49 -0.75 4.52 4.45 1gdjA1 MET 149 HB2 0.08 0.09 0.18 -0.04 2.15 2.46 1gdjA1 MET 149 HB3 0.11 -0.02 -0.00 -0.04 2.03 2.08 1gdjA1 MET 149 HG2 0.21 0.03 0.07 -0.04 2.63 2.90 1gdjA1 MET 149 HG3 0.14 0.01 0.06 -0.04 2.56 2.74 1gdjA1 MET 149 HE3 0.28 -0.00 -0.22 -0.04 2.10 2.12 1gdjA1 ASP 150 H 0.02 0.53 -0.03 -0.55 8.40 8.37 1gdjA1 ASP 150 HA 0.02 -0.02 0.44 -0.75 4.63 4.31 1gdjA1 ASP 150 HB2 -0.00 0.16 0.25 -0.04 2.71 3.07 1gdjA1 ASP 150 HB3 -0.00 0.05 0.09 -0.04 2.70 2.81 1gdjA1 ASP 151 H 0.01 0.38 -0.32 -0.55 8.40 7.93 1gdjA1 ASP 151 HA 0.00 0.06 0.47 -0.75 4.63 4.41 1gdjA1 ASP 151 HB2 -0.00 0.02 0.18 -0.04 2.71 2.87 1gdjA1 ASP 151 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.59 1gdjA1 ALA 152 H 0.02 0.29 -0.25 -0.55 8.40 7.91 1gdjA1 ALA 152 HA 0.01 -0.01 0.51 -0.75 4.34 4.10 1gdjA1 ALA 152 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 1gdjA1 ALA 153 H 0.02 0.46 -0.27 -0.55 8.40 8.06 1gdjA1 ALA 153 HA 0.02 0.07 0.39 -0.75 4.34 4.06 1gdjA1 ALA 153 HB3 0.03 0.01 0.08 -0.04 1.41 1.48