============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 29 0.900 -0.944 -23.444 -34.509 -99.200 -91.000 HIS 38 0.900 1.531 -15.896 -14.578 -99.200 -91.000 PHE 41 1.000 9.540 -7.475 -7.914 -99.200 -91.000 TYR 51 0.840 17.563 8.748 -8.284 -99.200 -91.000 TYR 52 0.840 14.193 -0.995 -11.028 -99.200 -91.000 HIS 61 0.900 11.873 -3.574 -20.973 -99.200 -91.000 HIS 62 0.900 5.524 -6.989 -25.744 -99.200 -91.000 PHE 77 1.000 8.505 -33.309 -20.490 -99.200 -91.000 HIS 143 0.900 -87.684 -31.310 27.270 -99.200 -91.000 HIS 144 0.900 -90.433 -31.212 35.421 -99.200 -91.000 HIS 145 0.900 -92.059 -24.501 29.674 -99.200 -91.000 HIS 146 0.900 -95.747 -26.917 36.886 -99.200 -91.000 HIS 147 0.900 -100.063 -23.930 32.019 -99.200 -91.000 HIS 148 0.900 -96.085 -20.655 38.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jy9A9 MET 1 HA 0.00 -0.12 0.07 -0.75 4.52 3.72 2jy9A9 MET 1 HB2 -0.00 -0.07 0.01 -0.04 2.15 2.05 2jy9A9 MET 1 HB3 -0.01 -0.02 -0.10 -0.04 2.03 1.87 2jy9A9 MET 1 HG2 -0.00 0.19 -0.03 -0.04 2.63 2.75 2jy9A9 MET 1 HG3 0.00 -0.12 0.01 -0.04 2.56 2.41 2jy9A9 MET 1 HE3 0.00 -0.02 -0.19 -0.04 2.10 1.85 2jy9A9 ILE 2 H -0.00 0.57 0.13 -0.55 8.25 8.39 2jy9A9 ILE 2 HA -0.03 0.16 0.92 -0.75 4.18 4.47 2jy9A9 ILE 2 HB -0.00 0.04 0.06 -0.04 1.89 1.95 2jy9A9 ILE 2 HG12 -0.02 -0.06 -0.05 -0.04 1.49 1.32 2jy9A9 ILE 2 HG13 -0.03 0.02 -0.07 -0.04 1.21 1.09 2jy9A9 ILE 2 HG23 -0.11 -0.02 -0.23 -0.04 0.93 0.52 2jy9A9 ILE 2 HD13 0.01 0.04 -0.08 -0.04 0.88 0.81 2jy9A9 ALA 3 H -0.05 0.21 0.12 -0.55 8.40 8.13 2jy9A9 ALA 3 HA -0.04 0.13 0.98 -0.75 4.34 4.65 2jy9A9 ALA 3 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.32 2jy9A9 ILE 4 H -0.07 0.58 0.22 -0.55 8.25 8.43 2jy9A9 ILE 4 HA -0.15 0.11 0.77 -0.75 4.18 4.16 2jy9A9 ILE 4 HB -0.09 0.18 0.09 -0.04 1.89 2.02 2jy9A9 ILE 4 HG12 -0.07 -0.02 -0.17 -0.04 1.49 1.19 2jy9A9 ILE 4 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.01 2jy9A9 ILE 4 HG23 -0.24 -0.00 0.06 -0.04 0.93 0.70 2jy9A9 ILE 4 HD13 -0.25 0.01 -0.19 -0.04 0.88 0.41 2jy9A9 SER 5 H -0.27 0.14 0.09 -0.55 8.46 7.87 2jy9A9 SER 5 HA -0.13 0.05 0.53 -0.75 4.49 4.19 2jy9A9 SER 5 HB2 -0.22 0.12 0.10 -0.04 3.95 3.91 2jy9A9 SER 5 HB3 -0.47 0.02 0.02 -0.04 3.93 3.46 2jy9A9 ARG 6 H -0.10 0.15 0.16 -0.55 8.46 8.13 2jy9A9 ARG 6 HA -0.06 0.03 0.32 -0.75 4.34 3.88 2jy9A9 ARG 6 HB2 -0.10 0.30 0.04 -0.04 1.90 2.10 2jy9A9 ARG 6 HB3 -0.03 0.00 0.26 -0.04 1.80 1.99 2jy9A9 ARG 6 HG2 -0.06 -0.02 -0.06 -0.04 1.67 1.50 2jy9A9 ARG 6 HG3 0.01 -0.07 -0.02 -0.04 1.67 1.54 2jy9A9 ARG 6 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 2jy9A9 ARG 6 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.23 2jy9A9 THR 7 H -0.07 0.04 -0.13 -0.55 8.28 7.57 2jy9A9 THR 7 HA -0.04 0.06 0.19 -0.75 4.39 3.85 2jy9A9 THR 7 HB -0.03 -0.06 -0.03 -0.04 4.32 4.16 2jy9A9 THR 7 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.00 2jy9A9 VAL 8 H -0.06 0.24 -0.75 -0.55 8.24 7.11 2jy9A9 VAL 8 HA -0.02 0.11 0.82 -0.75 4.13 4.29 2jy9A9 VAL 8 HB -0.04 -0.01 0.04 -0.04 2.12 2.06 2jy9A9 VAL 8 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2jy9A9 VAL 8 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 2jy9A9 SER 9 H -0.01 0.18 0.17 -0.55 8.46 8.25 2jy9A9 SER 9 HA -0.02 0.14 0.98 -0.75 4.49 4.83 2jy9A9 SER 9 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.87 2jy9A9 SER 9 HB3 -0.01 0.08 0.05 -0.04 3.93 4.01 2jy9A9 ILE 10 H -0.00 0.88 0.37 -0.55 8.25 8.94 2jy9A9 ILE 10 HA 0.03 0.14 0.93 -0.75 4.18 4.52 2jy9A9 ILE 10 HB 0.04 0.01 0.02 -0.04 1.89 1.92 2jy9A9 ILE 10 HG12 0.07 0.04 -0.18 -0.04 1.49 1.38 2jy9A9 ILE 10 HG13 0.03 0.01 -0.40 -0.04 1.21 0.82 2jy9A9 ILE 10 HG23 0.10 0.02 -0.01 -0.04 0.93 1.01 2jy9A9 ILE 10 HD13 0.20 -0.01 -0.13 -0.04 0.88 0.91 2jy9A9 ALA 11 H 0.03 0.11 0.13 -0.55 8.40 8.13 2jy9A9 ALA 11 HA 0.01 0.11 0.35 -0.75 4.34 4.07 2jy9A9 ALA 11 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 2jy9A9 ASP 12 H 0.01 0.10 0.17 -0.55 8.40 8.14 2jy9A9 ASP 12 HA 0.01 0.19 0.33 -0.75 4.63 4.41 2jy9A9 ASP 12 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 2jy9A9 ASP 12 HB3 0.01 -0.08 0.19 -0.04 2.70 2.77 2jy9A9 ASN 13 H 0.02 0.07 0.06 -0.55 8.53 8.13 2jy9A9 ASN 13 HA 0.02 0.20 0.47 -0.75 4.76 4.70 2jy9A9 ASN 13 HB2 0.01 -0.04 0.11 -0.04 2.88 2.93 2jy9A9 ASN 13 HB3 0.02 0.01 0.11 -0.04 2.79 2.88 2jy9A9 ASN 13 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 2jy9A9 ASN 13 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 2jy9A9 GLU 14 H 0.04 0.22 -1.13 -0.55 8.60 7.17 2jy9A9 GLU 14 HA 0.04 0.13 0.61 -0.75 4.29 4.32 2jy9A9 GLU 14 HB2 0.09 0.15 -0.11 -0.04 2.09 2.17 2jy9A9 GLU 14 HB3 0.09 0.03 -0.01 -0.04 1.99 2.06 2jy9A9 GLU 14 HG2 0.04 -0.21 -0.37 -0.04 2.34 1.76 2jy9A9 GLU 14 HG3 0.05 -0.09 -0.04 -0.04 2.34 2.22 2jy9A9 LEU 15 H 0.06 0.22 -0.06 -0.55 8.37 8.04 2jy9A9 LEU 15 HA 0.12 0.08 0.60 -0.75 4.35 4.40 2jy9A9 LEU 15 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 2jy9A9 LEU 15 HB3 0.05 -0.01 -0.10 -0.04 1.64 1.54 2jy9A9 LEU 15 HG 0.05 0.04 0.02 -0.04 1.64 1.71 2jy9A9 LEU 15 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 2jy9A9 LEU 15 HD23 0.10 0.00 -0.10 -0.04 0.89 0.85 2jy9A9 GLU 16 H 0.06 0.26 0.22 -0.55 8.60 8.59 2jy9A9 GLU 16 HA 0.03 0.12 0.58 -0.75 4.29 4.26 2jy9A9 GLU 16 HB2 0.03 -0.05 0.29 -0.04 2.09 2.32 2jy9A9 GLU 16 HB3 0.03 0.00 0.04 -0.04 1.99 2.02 2jy9A9 GLU 16 HG2 0.02 0.04 -0.03 -0.04 2.34 2.32 2jy9A9 GLU 16 HG3 0.02 0.12 0.13 -0.04 2.34 2.58 2jy9A9 ILE 17 H 0.03 0.23 0.21 -0.55 8.25 8.17 2jy9A9 ILE 17 HA 0.03 0.14 0.70 -0.75 4.18 4.30 2jy9A9 ILE 17 HB 0.02 -0.03 0.14 -0.04 1.89 1.99 2jy9A9 ILE 17 HG12 0.02 0.18 -0.04 -0.04 1.49 1.61 2jy9A9 ILE 17 HG13 0.02 -0.04 -0.02 -0.04 1.21 1.13 2jy9A9 ILE 17 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2jy9A9 ILE 17 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 2jy9A9 THR 18 H 0.07 0.97 0.54 -0.55 8.28 9.31 2jy9A9 THR 18 HA 0.05 0.10 0.97 -0.75 4.39 4.76 2jy9A9 THR 18 HB 0.10 0.01 -0.07 -0.04 4.32 4.32 2jy9A9 THR 18 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.12 2jy9A9 ALA 19 H 0.03 0.14 0.18 -0.55 8.40 8.21 2jy9A9 ALA 19 HA 0.04 0.32 1.08 -0.75 4.34 5.02 2jy9A9 ALA 19 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 2jy9A9 ILE 20 H 0.02 0.45 0.30 -0.55 8.25 8.47 2jy9A9 ILE 20 HA -0.04 0.07 0.76 -0.75 4.18 4.22 2jy9A9 ILE 20 HB -0.01 0.10 0.11 -0.04 1.89 2.05 2jy9A9 ILE 20 HG12 -0.12 -0.01 -0.12 -0.04 1.49 1.19 2jy9A9 ILE 20 HG13 0.04 0.02 -0.17 -0.04 1.21 1.06 2jy9A9 ILE 20 HG23 -0.05 0.00 0.03 -0.04 0.93 0.87 2jy9A9 ILE 20 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 2jy9A9 ARG 21 H -0.03 0.06 0.25 -0.55 8.46 8.18 2jy9A9 ARG 21 HA -0.02 0.03 0.45 -0.75 4.34 4.04 2jy9A9 ARG 21 HB2 -0.02 0.04 -0.26 -0.04 1.90 1.63 2jy9A9 ARG 21 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.73 2jy9A9 ARG 21 HG2 -0.02 0.00 0.19 -0.04 1.67 1.81 2jy9A9 ARG 21 HG3 -0.02 -0.05 0.13 -0.04 1.67 1.69 2jy9A9 ARG 21 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2jy9A9 ARG 21 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2jy9A9 ALA 22 H -0.03 0.14 0.23 -0.55 8.40 8.19 2jy9A9 ALA 22 HA -0.02 0.11 0.85 -0.75 4.34 4.53 2jy9A9 ALA 22 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.29 2jy9A9 GLN 23 H -0.02 0.06 0.09 -0.55 8.47 8.06 2jy9A9 GLN 23 HA -0.01 -0.09 0.38 -0.75 4.36 3.88 2jy9A9 GLN 23 HB2 -0.02 -0.05 -0.08 -0.04 2.15 1.95 2jy9A9 GLN 23 HB3 -0.03 0.29 0.28 -0.04 2.02 2.53 2jy9A9 GLN 23 HG2 -0.01 0.07 -0.11 -0.04 2.40 2.30 2jy9A9 GLN 23 HG3 -0.01 -0.09 -0.02 -0.04 2.39 2.23 2jy9A9 GLN 23 HE21 -0.01 0.10 -0.02 -0.04 6.97 7.00 2jy9A9 GLN 23 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2jy9A9 GLY 24 H -0.01 0.06 -0.04 -0.55 8.43 7.89 2jy9A9 GLY 24 HA2 -0.01 0.53 0.58 -0.51 4.01 4.60 2jy9A9 GLY 24 HA3 -0.01 -0.12 -0.08 -0.51 4.01 3.29 2jy9A9 ALA 25 H -0.00 0.29 -0.19 -0.55 8.40 7.95 2jy9A9 ALA 25 HA 0.01 0.13 0.65 -0.75 4.34 4.37 2jy9A9 ALA 25 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 2jy9A9 GLY 26 H 0.01 -0.02 0.10 -0.55 8.43 7.98 2jy9A9 GLY 26 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 2jy9A9 GLY 26 HA3 0.01 0.31 0.94 -0.51 4.01 4.76 2jy9A9 GLY 27 H 0.02 0.03 0.17 -0.55 8.43 8.10 2jy9A9 GLY 27 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 2jy9A9 GLY 27 HA3 0.02 0.30 0.80 -0.51 4.01 4.63 2jy9A9 GLN 28 H 0.03 -0.19 -0.11 -0.55 8.47 7.65 2jy9A9 GLN 28 HA 0.04 -0.02 0.32 -0.75 4.36 3.95 2jy9A9 GLN 28 HB2 0.05 0.31 0.04 -0.04 2.15 2.51 2jy9A9 GLN 28 HB3 0.06 -0.06 0.15 -0.04 2.02 2.13 2jy9A9 GLN 28 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 2jy9A9 GLN 28 HG3 0.02 -0.15 -0.25 -0.04 2.39 1.97 2jy9A9 GLN 28 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 2jy9A9 GLN 28 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.57 2jy9A9 HIS 29 H 0.07 0.10 0.13 -0.55 8.41 8.16 2jy9A9 HIS 29 HA 0.00 -0.01 0.29 -0.75 4.63 4.17 2jy9A9 HIS 29 HB2 0.00 -0.05 -0.26 -0.04 3.26 2.91 2jy9A9 HIS 29 HB3 0.01 0.19 -0.03 -0.04 3.20 3.33 2jy9A9 HIS 29 HD2 0.01 0.02 0.11 -0.04 6.97 7.07 2jy9A9 HIS 29 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2jy9A9 VAL 30 H 0.03 -0.08 -0.65 -0.55 8.24 6.99 2jy9A9 VAL 30 HA 0.02 0.19 0.84 -0.75 4.13 4.43 2jy9A9 VAL 30 HB 0.04 0.14 -0.27 -0.04 2.12 1.99 2jy9A9 VAL 30 HG13 0.02 -0.02 -0.57 -0.04 0.97 0.35 2jy9A9 VAL 30 HG23 0.02 0.08 -0.07 -0.04 0.95 0.94 2jy9A9 ASN 31 H 0.00 0.15 0.05 -0.55 8.53 8.19 2jy9A9 ASN 31 HA -0.02 0.22 0.81 -0.75 4.76 5.02 2jy9A9 ASN 31 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.90 2jy9A9 ASN 31 HB3 -0.02 0.04 -0.14 -0.04 2.79 2.62 2jy9A9 ASN 31 HD21 -0.01 0.60 0.01 -0.04 7.03 7.59 2jy9A9 ASN 31 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 2jy9A9 LYS 32 H -0.01 0.16 0.07 -0.55 8.42 8.08 2jy9A9 LYS 32 HA -0.01 0.17 -0.15 -0.75 4.32 3.57 2jy9A9 LYS 32 HB2 -0.02 0.02 -0.19 -0.04 1.87 1.64 2jy9A9 LYS 32 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.65 2jy9A9 LYS 32 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.44 2jy9A9 LYS 32 HG3 -0.02 -0.01 -0.30 -0.04 1.46 1.09 2jy9A9 LYS 32 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2jy9A9 LYS 32 HD3 -0.02 -0.17 0.08 -0.04 1.68 1.54 2jy9A9 LYS 32 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2jy9A9 LYS 32 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 2jy9A9 THR 33 H -0.01 -0.03 -0.78 -0.55 8.28 6.91 2jy9A9 THR 33 HA -0.00 0.07 0.08 -0.75 4.39 3.78 2jy9A9 THR 33 HB -0.02 0.13 -0.12 -0.04 4.32 4.28 2jy9A9 THR 33 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2jy9A9 SER 34 H -0.02 -0.02 -0.37 -0.55 8.46 7.50 2jy9A9 SER 34 HA -0.02 0.05 0.34 -0.75 4.49 4.10 2jy9A9 SER 34 HB2 -0.03 0.01 -0.08 -0.04 3.95 3.81 2jy9A9 SER 34 HB3 -0.02 0.02 -0.04 -0.04 3.93 3.84 2jy9A9 SER 35 H -0.02 0.49 0.39 -0.55 8.46 8.77 2jy9A9 SER 35 HA -0.02 -0.03 0.45 -0.75 4.49 4.14 2jy9A9 SER 35 HB2 -0.07 0.21 0.13 -0.04 3.95 4.19 2jy9A9 SER 35 HB3 -0.06 -0.08 0.12 -0.04 3.93 3.87 2jy9A9 ALA 36 H -0.00 0.21 0.32 -0.55 8.40 8.38 2jy9A9 ALA 36 HA 0.01 0.11 0.71 -0.75 4.34 4.41 2jy9A9 ALA 36 HB3 0.02 0.05 -0.10 -0.04 1.41 1.33 2jy9A9 ILE 37 H 0.04 0.65 0.37 -0.55 8.25 8.76 2jy9A9 ILE 37 HA 0.05 0.16 0.90 -0.75 4.18 4.53 2jy9A9 ILE 37 HB 0.03 0.05 0.10 -0.04 1.89 2.04 2jy9A9 ILE 37 HG12 0.02 -0.05 -0.09 -0.04 1.49 1.33 2jy9A9 ILE 37 HG13 0.02 -0.06 -0.14 -0.04 1.21 1.00 2jy9A9 ILE 37 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 2jy9A9 ILE 37 HD13 0.02 0.02 -0.07 -0.04 0.88 0.82 2jy9A9 HIS 38 H 0.11 0.55 0.43 -0.55 8.41 8.95 2jy9A9 HIS 38 HA 0.02 0.28 1.07 -0.75 4.63 5.25 2jy9A9 HIS 38 HB2 0.01 -0.04 -0.13 -0.04 3.26 3.07 2jy9A9 HIS 38 HB3 0.01 0.04 0.05 -0.04 3.20 3.26 2jy9A9 HIS 38 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.83 2jy9A9 HIS 38 HE1 0.02 -0.05 -0.14 -0.04 7.75 7.54 2jy9A9 LEU 39 H -0.31 0.65 0.38 -0.55 8.37 8.55 2jy9A9 LEU 39 HA -0.08 0.27 0.83 -0.75 4.35 4.62 2jy9A9 LEU 39 HB2 -0.00 0.05 -0.05 -0.04 1.64 1.59 2jy9A9 LEU 39 HB3 -0.01 -0.06 -0.19 -0.04 1.64 1.34 2jy9A9 LEU 39 HG -0.02 -0.00 -0.26 -0.04 1.64 1.32 2jy9A9 LEU 39 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 2jy9A9 LEU 39 HD23 -0.04 0.05 -0.06 -0.04 0.89 0.79 2jy9A9 ARG 40 H -0.02 0.36 0.29 -0.55 8.46 8.54 2jy9A9 ARG 40 HA -0.02 0.45 1.12 -0.75 4.34 5.14 2jy9A9 ARG 40 HB2 0.01 0.00 0.00 -0.04 1.90 1.88 2jy9A9 ARG 40 HB3 -0.02 -0.02 -0.09 -0.04 1.80 1.63 2jy9A9 ARG 40 HG2 0.01 -0.05 -0.22 -0.04 1.67 1.37 2jy9A9 ARG 40 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.52 2jy9A9 ARG 40 HD2 0.06 0.01 -0.04 -0.04 3.22 3.21 2jy9A9 ARG 40 HD3 0.02 0.07 0.19 -0.04 3.22 3.45 2jy9A9 PHE 41 H 0.13 0.48 0.25 -0.55 8.34 8.65 2jy9A9 PHE 41 HA 0.00 0.17 0.96 -0.75 4.62 5.00 2jy9A9 PHE 41 HB2 0.00 0.02 -0.08 -0.04 3.15 3.05 2jy9A9 PHE 41 HB3 0.01 -0.03 0.15 -0.04 3.06 3.15 2jy9A9 PHE 41 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.15 2jy9A9 PHE 41 HE2 0.05 -0.02 -0.14 -0.04 7.38 7.24 2jy9A9 PHE 41 HZ 0.04 -0.04 -0.13 -0.04 7.32 7.15 2jy9A9 ASP 42 H -0.35 0.22 0.10 -0.55 8.40 7.82 2jy9A9 ASP 42 HA -0.13 0.19 0.87 -0.75 4.63 4.81 2jy9A9 ASP 42 HB2 -0.09 0.05 -0.03 -0.04 2.71 2.60 2jy9A9 ASP 42 HB3 -0.16 0.05 0.03 -0.04 2.70 2.58 2jy9A9 ILE 43 H -0.11 0.22 0.13 -0.55 8.25 7.93 2jy9A9 ILE 43 HA -0.13 0.13 0.38 -0.75 4.18 3.80 2jy9A9 ILE 43 HB -0.04 -0.02 0.14 -0.04 1.89 1.94 2jy9A9 ILE 43 HG12 -0.01 0.08 0.04 -0.04 1.49 1.56 2jy9A9 ILE 43 HG13 0.05 -0.01 0.00 -0.04 1.21 1.21 2jy9A9 ILE 43 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 2jy9A9 ILE 43 HD13 -0.01 -0.02 0.09 -0.04 0.88 0.89 2jy9A9 ARG 44 H -0.09 0.08 -0.02 -0.55 8.46 7.87 2jy9A9 ARG 44 HA -0.04 0.23 0.43 -0.75 4.34 4.20 2jy9A9 ARG 44 HB2 -0.04 -0.01 0.10 -0.04 1.90 1.90 2jy9A9 ARG 44 HB3 -0.05 -0.01 0.01 -0.04 1.80 1.71 2jy9A9 ARG 44 HG2 -0.03 0.03 0.16 -0.04 1.67 1.79 2jy9A9 ARG 44 HG3 -0.02 0.03 0.09 -0.04 1.67 1.72 2jy9A9 ARG 44 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 2jy9A9 ARG 44 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.15 2jy9A9 ALA 45 H -0.18 0.05 -0.97 -0.55 8.40 6.76 2jy9A9 ALA 45 HA -0.08 0.11 0.62 -0.75 4.34 4.25 2jy9A9 ALA 45 HB3 -0.20 0.03 0.06 -0.04 1.41 1.26 2jy9A9 SER 46 H -0.09 0.38 -0.32 -0.55 8.46 7.89 2jy9A9 SER 46 HA -0.00 0.11 0.46 -0.75 4.49 4.30 2jy9A9 SER 46 HB2 0.01 0.07 -0.28 -0.04 3.95 3.72 2jy9A9 SER 46 HB3 0.05 0.02 -0.08 -0.04 3.93 3.88 2jy9A9 GLY 47 H 0.04 0.15 0.00 -0.55 8.43 8.08 2jy9A9 GLY 47 HA2 0.02 0.21 0.95 -0.51 4.01 4.69 2jy9A9 GLY 47 HA3 0.03 -0.00 0.34 -0.51 4.01 3.86 2jy9A9 LEU 48 H 0.07 0.20 -0.04 -0.55 8.37 8.05 2jy9A9 LEU 48 HA 0.11 0.14 0.51 -0.75 4.35 4.35 2jy9A9 LEU 48 HB2 0.14 -0.03 0.03 -0.04 1.64 1.75 2jy9A9 LEU 48 HB3 0.31 0.02 0.04 -0.04 1.64 1.97 2jy9A9 LEU 48 HG 0.16 0.01 -0.05 -0.04 1.64 1.72 2jy9A9 LEU 48 HD13 0.33 0.00 -0.06 -0.04 0.93 1.17 2jy9A9 LEU 48 HD23 0.27 0.01 -0.09 -0.04 0.89 1.04 2jy9A9 PRO 49 HA 0.09 0.13 0.51 -0.51 4.44 4.66 2jy9A9 PRO 49 HB2 0.17 -0.19 0.02 -0.04 2.28 2.24 2jy9A9 PRO 49 HB3 0.11 0.07 0.14 -0.04 2.02 2.31 2jy9A9 PRO 49 HG2 0.02 0.07 0.08 -0.04 2.03 2.15 2jy9A9 PRO 49 HG3 0.04 0.15 0.11 -0.04 2.03 2.29 2jy9A9 PRO 49 HD2 0.14 0.04 0.18 -0.04 3.68 4.00 2jy9A9 PRO 49 HD3 0.06 0.23 0.24 -0.04 3.65 4.13 2jy9A9 GLU 50 H 0.08 0.20 0.18 -0.55 8.60 8.51 2jy9A9 GLU 50 HA 0.00 0.12 0.27 -0.75 4.29 3.93 2jy9A9 GLU 50 HB2 -0.14 -0.04 0.15 -0.04 2.09 2.02 2jy9A9 GLU 50 HB3 -0.15 0.05 0.02 -0.04 1.99 1.86 2jy9A9 GLU 50 HG2 -0.00 -0.00 0.13 -0.04 2.34 2.42 2jy9A9 GLU 50 HG3 -0.06 0.04 0.05 -0.04 2.34 2.33 2jy9A9 TYR 51 H 0.20 0.08 -0.11 -0.55 8.29 7.91 2jy9A9 TYR 51 HA 0.03 0.10 0.39 -0.75 4.56 4.32 2jy9A9 TYR 51 HB2 0.06 -0.05 0.05 -0.04 3.06 3.09 2jy9A9 TYR 51 HB3 0.05 0.09 0.00 -0.04 2.98 3.08 2jy9A9 TYR 51 HD2 0.02 -0.02 0.05 -0.04 7.15 7.16 2jy9A9 TYR 51 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 2jy9A9 TYR 52 H 0.29 0.05 -0.35 -0.55 8.29 7.72 2jy9A9 TYR 52 HA 0.06 0.14 0.38 -0.75 4.56 4.38 2jy9A9 TYR 52 HB2 0.06 -0.05 0.01 -0.04 3.06 3.04 2jy9A9 TYR 52 HB3 0.06 0.07 0.07 -0.04 2.98 3.13 2jy9A9 TYR 52 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 2jy9A9 TYR 52 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 2jy9A9 LYS 53 H 0.15 0.70 -0.07 -0.55 8.42 8.65 2jy9A9 LYS 53 HA -0.01 0.01 0.27 -0.75 4.32 3.84 2jy9A9 LYS 53 HB2 0.08 0.07 -0.14 -0.04 1.87 1.83 2jy9A9 LYS 53 HB3 0.02 0.02 0.04 -0.04 1.79 1.83 2jy9A9 LYS 53 HG2 -0.01 -0.00 -0.22 -0.04 1.46 1.19 2jy9A9 LYS 53 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.36 2jy9A9 LYS 53 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 2jy9A9 LYS 53 HD3 0.02 0.07 -0.09 -0.04 1.68 1.64 2jy9A9 LYS 53 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2jy9A9 LYS 53 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.85 2jy9A9 GLN 54 H -0.01 0.49 -0.21 -0.55 8.47 8.18 2jy9A9 GLN 54 HA -0.04 0.04 0.34 -0.75 4.36 3.95 2jy9A9 GLN 54 HB2 -0.03 0.09 0.11 -0.04 2.15 2.28 2jy9A9 GLN 54 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 2jy9A9 GLN 54 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 2jy9A9 GLN 54 HG3 -0.04 0.15 0.11 -0.04 2.39 2.57 2jy9A9 GLN 54 HE21 -0.14 0.15 -0.15 -0.04 6.97 6.79 2jy9A9 GLN 54 HE22 -0.14 -0.05 -0.05 -0.04 7.69 7.41 2jy9A9 ARG 55 H -0.05 0.34 -0.23 -0.55 8.46 7.96 2jy9A9 ARG 55 HA -0.04 -0.02 0.39 -0.75 4.34 3.91 2jy9A9 ARG 55 HB2 -0.10 0.13 0.15 -0.04 1.90 2.04 2jy9A9 ARG 55 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 2jy9A9 ARG 55 HG2 0.01 -0.09 0.06 -0.04 1.67 1.61 2jy9A9 ARG 55 HG3 0.02 0.26 0.19 -0.04 1.67 2.11 2jy9A9 ARG 55 HD2 0.07 0.02 0.02 -0.04 3.22 3.29 2jy9A9 ARG 55 HD3 0.03 -0.00 0.05 -0.04 3.22 3.26 2jy9A9 LEU 56 H -0.18 0.38 -0.39 -0.55 8.37 7.63 2jy9A9 LEU 56 HA -0.16 0.05 0.49 -0.75 4.35 3.98 2jy9A9 LEU 56 HB2 -0.12 0.19 0.13 -0.04 1.64 1.80 2jy9A9 LEU 56 HB3 -0.09 -0.02 0.05 -0.04 1.64 1.53 2jy9A9 LEU 56 HG -0.63 0.27 0.01 -0.04 1.64 1.26 2jy9A9 LEU 56 HD13 -0.07 -0.04 -0.04 -0.04 0.93 0.75 2jy9A9 LEU 56 HD23 -0.38 -0.02 -0.01 -0.04 0.89 0.44 2jy9A9 LEU 57 H -0.06 0.31 -0.26 -0.55 8.37 7.81 2jy9A9 LEU 57 HA -0.02 0.12 0.60 -0.75 4.35 4.29 2jy9A9 LEU 57 HB2 -0.03 0.12 0.14 -0.04 1.64 1.83 2jy9A9 LEU 57 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 2jy9A9 LEU 57 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 2jy9A9 LEU 57 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2jy9A9 LEU 57 HD23 -0.03 -0.04 -0.01 -0.04 0.89 0.77 2jy9A9 THR 58 H -0.04 0.26 -0.08 -0.55 8.28 7.88 2jy9A9 THR 58 HA -0.01 0.03 0.46 -0.75 4.39 4.12 2jy9A9 THR 58 HB -0.02 0.03 0.14 -0.04 4.32 4.43 2jy9A9 THR 58 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 2jy9A9 ALA 59 H -0.03 0.69 -0.08 -0.55 8.40 8.43 2jy9A9 ALA 59 HA 0.02 0.05 0.69 -0.75 4.34 4.34 2jy9A9 ALA 59 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.44 2jy9A9 SER 60 H 0.03 0.21 0.03 -0.55 8.46 8.18 2jy9A9 SER 60 HA 0.03 0.19 0.55 -0.75 4.49 4.51 2jy9A9 SER 60 HB2 0.01 0.06 0.05 -0.04 3.95 4.03 2jy9A9 SER 60 HB3 0.02 -0.08 0.17 -0.04 3.93 4.01 2jy9A9 HIS 61 H 0.13 0.65 -0.19 -0.55 8.41 8.45 2jy9A9 HIS 61 HA 0.04 0.02 0.43 -0.75 4.63 4.36 2jy9A9 HIS 61 HB2 0.01 0.18 0.07 -0.04 3.26 3.48 2jy9A9 HIS 61 HB3 0.03 -0.10 -0.03 -0.04 3.20 3.05 2jy9A9 HIS 61 HD2 0.04 -0.03 -0.05 -0.04 6.97 6.88 2jy9A9 HIS 61 HE1 0.02 0.00 -0.03 -0.04 7.75 7.71 2jy9A9 HIS 62 H -0.16 0.09 0.17 -0.55 8.41 7.97 2jy9A9 HIS 62 HA -0.03 0.18 0.18 -0.75 4.63 4.22 2jy9A9 HIS 62 HB2 -0.10 -0.00 0.16 -0.04 3.26 3.28 2jy9A9 HIS 62 HB3 -0.11 -0.05 0.08 -0.04 3.20 3.08 2jy9A9 HIS 62 HD2 -0.02 -0.00 -0.17 -0.04 6.97 6.73 2jy9A9 HIS 62 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 2jy9A9 LEU 63 H 0.04 -0.03 -0.32 -0.55 8.37 7.52 2jy9A9 LEU 63 HA 0.07 0.16 0.53 -0.75 4.35 4.35 2jy9A9 LEU 63 HB2 0.12 -0.05 -0.02 -0.04 1.64 1.64 2jy9A9 LEU 63 HB3 0.07 0.02 0.08 -0.04 1.64 1.77 2jy9A9 LEU 63 HG 0.05 -0.07 -0.02 -0.04 1.64 1.56 2jy9A9 LEU 63 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.90 2jy9A9 LEU 63 HD23 0.09 0.05 0.00 -0.04 0.89 0.98 2jy9A9 ILE 64 H 0.05 0.49 -0.40 -0.55 8.25 7.84 2jy9A9 ILE 64 HA 0.04 0.05 0.74 -0.75 4.18 4.26 2jy9A9 ILE 64 HB 0.03 0.16 -0.03 -0.04 1.89 2.00 2jy9A9 ILE 64 HG12 0.12 -0.11 -0.03 -0.04 1.49 1.43 2jy9A9 ILE 64 HG13 0.05 0.16 0.05 -0.04 1.21 1.43 2jy9A9 ILE 64 HG23 0.01 -0.02 -0.32 -0.04 0.93 0.56 2jy9A9 ILE 64 HD13 0.06 -0.02 -0.20 -0.04 0.88 0.68 2jy9A9 SER 65 H 0.01 0.39 0.19 -0.55 8.46 8.50 2jy9A9 SER 65 HA -0.04 0.22 0.40 -0.75 4.49 4.32 2jy9A9 SER 65 HB2 0.02 0.08 0.11 -0.04 3.95 4.12 2jy9A9 SER 65 HB3 0.01 -0.32 0.22 -0.04 3.93 3.80 2jy9A9 ASP 66 H -0.00 -0.17 0.15 -0.55 8.40 7.82 2jy9A9 ASP 66 HA -0.01 0.24 0.34 -0.75 4.63 4.44 2jy9A9 ASP 66 HB2 -0.02 0.22 -0.09 -0.04 2.71 2.78 2jy9A9 ASP 66 HB3 -0.01 -0.10 0.00 -0.04 2.70 2.55 2jy9A9 ASP 67 H -0.00 0.05 0.19 -0.55 8.40 8.09 2jy9A9 ASP 67 HA -0.01 0.17 0.35 -0.75 4.63 4.40 2jy9A9 ASP 67 HB2 -0.00 -0.07 0.09 -0.04 2.71 2.69 2jy9A9 ASP 67 HB3 -0.01 0.05 0.15 -0.04 2.70 2.85 2jy9A9 GLY 68 H -0.00 -0.08 -0.72 -0.55 8.43 7.08 2jy9A9 GLY 68 HA2 -0.00 0.17 0.16 -0.51 4.01 3.83 2jy9A9 GLY 68 HA3 -0.01 0.18 0.75 -0.51 4.01 4.42 2jy9A9 VAL 69 H 0.01 -0.13 -0.05 -0.55 8.24 7.51 2jy9A9 VAL 69 HA 0.02 0.28 0.81 -0.75 4.13 4.48 2jy9A9 VAL 69 HB -0.01 -0.02 -0.09 -0.04 2.12 1.96 2jy9A9 VAL 69 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.87 2jy9A9 VAL 69 HG23 0.01 0.06 -0.31 -0.04 0.95 0.67 2jy9A9 ILE 70 H 0.09 0.49 0.29 -0.55 8.25 8.57 2jy9A9 ILE 70 HA 0.06 0.22 0.73 -0.75 4.18 4.44 2jy9A9 ILE 70 HB 0.13 -0.11 0.13 -0.04 1.89 2.00 2jy9A9 ILE 70 HG12 0.11 0.05 -0.08 -0.04 1.49 1.52 2jy9A9 ILE 70 HG13 0.19 0.12 0.18 -0.04 1.21 1.66 2jy9A9 ILE 70 HG23 0.07 0.01 -0.16 -0.04 0.93 0.81 2jy9A9 ILE 70 HD13 0.17 -0.01 -0.04 -0.04 0.88 0.96 2jy9A9 ILE 71 H 0.04 0.69 0.34 -0.55 8.25 8.78 2jy9A9 ILE 71 HA -0.06 0.20 1.09 -0.75 4.18 4.64 2jy9A9 ILE 71 HB 0.05 0.07 0.14 -0.04 1.89 2.11 2jy9A9 ILE 71 HG12 0.14 -0.02 -0.06 -0.04 1.49 1.51 2jy9A9 ILE 71 HG13 0.04 0.04 -0.07 -0.04 1.21 1.17 2jy9A9 ILE 71 HG23 0.13 -0.01 -0.19 -0.04 0.93 0.81 2jy9A9 ILE 71 HD13 0.04 -0.06 -0.37 -0.04 0.88 0.45 2jy9A9 ILE 72 H -0.14 0.58 0.29 -0.55 8.25 8.43 2jy9A9 ILE 72 HA 0.01 0.17 0.97 -0.75 4.18 4.58 2jy9A9 ILE 72 HB -0.03 -0.03 0.11 -0.04 1.89 1.89 2jy9A9 ILE 72 HG12 0.01 -0.02 -0.07 -0.04 1.49 1.37 2jy9A9 ILE 72 HG13 0.02 0.11 -0.20 -0.04 1.21 1.10 2jy9A9 ILE 72 HG23 0.01 0.03 -0.05 -0.04 0.93 0.88 2jy9A9 ILE 72 HD13 0.01 -0.04 -0.29 -0.04 0.88 0.52 2jy9A9 LYS 73 H 0.05 0.23 0.18 -0.55 8.42 8.33 2jy9A9 LYS 73 HA 0.08 0.33 1.13 -0.75 4.32 5.11 2jy9A9 LYS 73 HB2 0.21 0.03 0.10 -0.04 1.87 2.17 2jy9A9 LYS 73 HB3 0.17 -0.05 -0.01 -0.04 1.79 1.87 2jy9A9 LYS 73 HG2 0.07 0.00 -0.35 -0.04 1.46 1.14 2jy9A9 LYS 73 HG3 0.07 0.00 -0.08 -0.04 1.46 1.41 2jy9A9 LYS 73 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 2jy9A9 LYS 73 HD3 0.05 0.02 -0.08 -0.04 1.68 1.63 2jy9A9 LYS 73 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 2jy9A9 LYS 73 HE3 0.09 -0.04 -0.00 -0.04 2.99 3.00 2jy9A9 ALA 74 H 0.06 0.81 0.38 -0.55 8.40 9.10 2jy9A9 ALA 74 HA 0.04 0.19 0.85 -0.75 4.34 4.66 2jy9A9 ALA 74 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 2jy9A9 GLN 75 H 0.04 0.26 0.06 -0.55 8.47 8.29 2jy9A9 GLN 75 HA 0.04 0.03 0.76 -0.75 4.36 4.43 2jy9A9 GLN 75 HB2 0.02 0.12 -0.01 -0.04 2.15 2.24 2jy9A9 GLN 75 HB3 0.03 0.02 -0.16 -0.04 2.02 1.87 2jy9A9 GLN 75 HG2 0.04 -0.05 -0.05 -0.04 2.40 2.30 2jy9A9 GLN 75 HG3 0.03 0.03 0.16 -0.04 2.39 2.57 2jy9A9 GLN 75 HE21 0.02 0.22 -0.01 -0.04 6.97 7.16 2jy9A9 GLN 75 HE22 0.02 -0.10 -0.07 -0.04 7.69 7.49 2jy9A9 GLU 76 H 0.06 0.05 0.14 -0.55 8.60 8.31 2jy9A9 GLU 76 HA 0.07 0.27 1.01 -0.75 4.29 4.88 2jy9A9 GLU 76 HB2 0.08 -0.10 0.14 -0.04 2.09 2.17 2jy9A9 GLU 76 HB3 0.08 0.01 0.03 -0.04 1.99 2.07 2jy9A9 GLU 76 HG2 0.04 0.09 0.01 -0.04 2.34 2.44 2jy9A9 GLU 76 HG3 0.04 -0.05 -0.13 -0.04 2.34 2.16 2jy9A9 PHE 77 H 0.14 0.04 0.22 -0.55 8.34 8.19 2jy9A9 PHE 77 HA 0.01 0.31 0.75 -0.75 4.62 4.93 2jy9A9 PHE 77 HB2 0.01 0.10 -0.16 -0.04 3.15 3.05 2jy9A9 PHE 77 HB3 0.01 -0.13 0.07 -0.04 3.06 2.96 2jy9A9 PHE 77 HD2 0.00 0.05 0.06 -0.04 7.28 7.36 2jy9A9 PHE 77 HE2 0.00 0.04 0.01 -0.04 7.38 7.39 2jy9A9 PHE 77 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 2jy9A9 ARG 78 H -1.56 0.18 0.13 -0.55 8.46 6.66 2jy9A9 ARG 78 HA -0.18 0.31 0.63 -0.75 4.34 4.34 2jy9A9 ARG 78 HB2 -0.75 -0.03 0.13 -0.04 1.90 1.21 2jy9A9 ARG 78 HB3 -0.23 -0.02 0.17 -0.04 1.80 1.68 2jy9A9 ARG 78 HG2 -0.23 -0.02 0.04 -0.04 1.67 1.42 2jy9A9 ARG 78 HG3 -0.16 0.05 0.08 -0.04 1.67 1.59 2jy9A9 ARG 78 HD2 -0.51 -0.11 -0.02 -0.04 3.22 2.54 2jy9A9 ARG 78 HD3 -0.19 0.03 -0.03 -0.04 3.22 2.98 2jy9A9 SER 79 H 0.14 -0.01 -0.62 -0.55 8.46 7.42 2jy9A9 SER 79 HA 0.06 0.17 0.83 -0.75 4.49 4.80 2jy9A9 SER 79 HB2 0.17 -0.02 0.16 -0.04 3.95 4.21 2jy9A9 SER 79 HB3 0.10 -0.04 0.09 -0.04 3.93 4.03 2jy9A9 GLN 80 H 0.02 0.35 0.10 -0.55 8.47 8.40 2jy9A9 GLN 80 HA 0.02 0.11 0.27 -0.75 4.36 4.01 2jy9A9 GLN 80 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 2jy9A9 GLN 80 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2jy9A9 GLN 80 HG2 0.00 0.05 -0.04 -0.04 2.40 2.37 2jy9A9 GLN 80 HG3 0.01 0.00 -0.09 -0.04 2.39 2.27 2jy9A9 GLN 80 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 2jy9A9 GLN 80 HE22 -0.04 0.11 0.06 -0.04 7.69 7.78 2jy9A9 GLU 81 H 0.03 0.08 -0.28 -0.55 8.60 7.88 2jy9A9 GLU 81 HA 0.02 0.14 0.39 -0.75 4.29 4.08 2jy9A9 GLU 81 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2jy9A9 GLU 81 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 2jy9A9 GLU 81 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 2jy9A9 GLU 81 HG3 0.02 0.04 0.00 -0.04 2.34 2.36 2jy9A9 LEU 82 H 0.04 0.15 -0.15 -0.55 8.37 7.85 2jy9A9 LEU 82 HA 0.02 0.13 0.46 -0.75 4.35 4.20 2jy9A9 LEU 82 HB2 0.03 0.05 0.04 -0.04 1.64 1.72 2jy9A9 LEU 82 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 2jy9A9 LEU 82 HG 0.06 0.15 0.12 -0.04 1.64 1.92 2jy9A9 LEU 82 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 2jy9A9 LEU 82 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 2jy9A9 ASN 83 H 0.04 0.28 -0.19 -0.55 8.53 8.11 2jy9A9 ASN 83 HA 0.03 0.02 0.43 -0.75 4.76 4.49 2jy9A9 ASN 83 HB2 0.03 -0.01 0.13 -0.04 2.88 2.98 2jy9A9 ASN 83 HB3 0.03 0.09 -0.01 -0.04 2.79 2.87 2jy9A9 ASN 83 HD21 0.02 -0.09 -0.25 -0.04 7.03 6.67 2jy9A9 ASN 83 HD22 0.04 0.60 0.11 -0.04 7.74 8.44 2jy9A9 ARG 84 H 0.02 0.63 -0.22 -0.55 8.46 8.35 2jy9A9 ARG 84 HA 0.02 0.04 0.36 -0.75 4.34 4.00 2jy9A9 ARG 84 HB2 0.02 0.09 0.13 -0.04 1.90 2.10 2jy9A9 ARG 84 HB3 0.01 0.06 0.14 -0.04 1.80 1.97 2jy9A9 ARG 84 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.47 2jy9A9 ARG 84 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.62 2jy9A9 ARG 84 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2jy9A9 ARG 84 HD3 0.01 0.02 -0.05 -0.04 3.22 3.17 2jy9A9 GLU 85 H 0.02 0.49 -0.08 -0.55 8.60 8.47 2jy9A9 GLU 85 HA 0.01 0.04 0.34 -0.75 4.29 3.92 2jy9A9 GLU 85 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2jy9A9 GLU 85 HB3 0.01 0.10 0.16 -0.04 1.99 2.22 2jy9A9 GLU 85 HG2 0.02 -0.10 0.24 -0.04 2.34 2.45 2jy9A9 GLU 85 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 2jy9A9 ALA 86 H 0.01 0.42 -0.39 -0.55 8.40 7.90 2jy9A9 ALA 86 HA 0.01 0.03 0.43 -0.75 4.34 4.05 2jy9A9 ALA 86 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2jy9A9 ALA 87 H 0.01 0.43 -0.17 -0.55 8.40 8.13 2jy9A9 ALA 87 HA 0.01 0.04 0.31 -0.75 4.34 3.94 2jy9A9 ALA 87 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 2jy9A9 ILE 88 H 0.00 0.63 -0.17 -0.55 8.25 8.16 2jy9A9 ILE 88 HA -0.02 0.02 0.37 -0.75 4.18 3.80 2jy9A9 ILE 88 HB -0.00 0.06 0.13 -0.04 1.89 2.03 2jy9A9 ILE 88 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.37 2jy9A9 ILE 88 HG13 0.00 0.22 0.03 -0.04 1.21 1.42 2jy9A9 ILE 88 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.76 2jy9A9 ILE 88 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2jy9A9 ALA 89 H -0.00 0.66 -0.05 -0.55 8.40 8.46 2jy9A9 ALA 89 HA -0.01 -0.00 0.37 -0.75 4.34 3.94 2jy9A9 ALA 89 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 2jy9A9 ARG 90 H 0.00 0.59 -0.28 -0.55 8.46 8.21 2jy9A9 ARG 90 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 2jy9A9 ARG 90 HB2 0.01 0.20 0.20 -0.04 1.90 2.26 2jy9A9 ARG 90 HB3 0.02 -0.05 -0.02 -0.04 1.80 1.70 2jy9A9 ARG 90 HG2 0.02 -0.01 0.02 -0.04 1.67 1.65 2jy9A9 ARG 90 HG3 0.02 -0.09 0.05 -0.04 1.67 1.60 2jy9A9 ARG 90 HD2 0.01 -0.14 -0.01 -0.04 3.22 3.03 2jy9A9 ARG 90 HD3 0.01 0.20 0.11 -0.04 3.22 3.50 2jy9A9 LEU 91 H -0.01 0.56 -0.11 -0.55 8.37 8.26 2jy9A9 LEU 91 HA 0.00 -0.00 0.34 -0.75 4.35 3.94 2jy9A9 LEU 91 HB2 -0.04 -0.07 0.01 -0.04 1.64 1.49 2jy9A9 LEU 91 HB3 -0.01 0.07 0.07 -0.04 1.64 1.73 2jy9A9 LEU 91 HG -0.04 0.39 0.24 -0.04 1.64 2.18 2jy9A9 LEU 91 HD13 -0.15 -0.03 -0.23 -0.04 0.93 0.48 2jy9A9 LEU 91 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 2jy9A9 VAL 92 H -0.04 0.61 -0.14 -0.55 8.24 8.13 2jy9A9 VAL 92 HA -0.09 0.01 0.42 -0.75 4.13 3.73 2jy9A9 VAL 92 HB -0.03 0.10 0.13 -0.04 2.12 2.27 2jy9A9 VAL 92 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 2jy9A9 VAL 92 HG23 -0.06 0.07 0.04 -0.04 0.95 0.96 2jy9A9 ALA 93 H -0.01 0.52 -0.21 -0.55 8.40 8.15 2jy9A9 ALA 93 HA -0.00 0.01 0.50 -0.75 4.34 4.09 2jy9A9 ALA 93 HB3 0.01 0.05 0.17 -0.04 1.41 1.60 2jy9A9 VAL 94 H 0.02 0.60 -0.08 -0.55 8.24 8.23 2jy9A9 VAL 94 HA 0.08 -0.02 0.40 -0.75 4.13 3.84 2jy9A9 VAL 94 HB 0.05 0.13 0.14 -0.04 2.12 2.40 2jy9A9 VAL 94 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.97 2jy9A9 VAL 94 HG23 0.08 0.09 0.03 -0.04 0.95 1.11 2jy9A9 ILE 95 H -0.00 0.75 -0.10 -0.55 8.25 8.34 2jy9A9 ILE 95 HA 0.13 0.01 0.42 -0.75 4.18 3.98 2jy9A9 ILE 95 HB -0.07 0.21 0.19 -0.04 1.89 2.18 2jy9A9 ILE 95 HG12 -0.05 -0.06 0.01 -0.04 1.49 1.35 2jy9A9 ILE 95 HG13 -0.08 0.27 0.05 -0.04 1.21 1.41 2jy9A9 ILE 95 HG23 -0.11 -0.03 -0.02 -0.04 0.93 0.73 2jy9A9 ILE 95 HD13 -0.38 -0.03 -0.10 -0.04 0.88 0.33 2jy9A9 LYS 96 H -0.01 0.41 -0.48 -0.55 8.42 7.79 2jy9A9 LYS 96 HA -0.02 -0.03 0.61 -0.75 4.32 4.13 2jy9A9 LYS 96 HB2 -0.01 0.21 0.23 -0.04 1.87 2.25 2jy9A9 LYS 96 HB3 -0.01 -0.09 0.09 -0.04 1.79 1.74 2jy9A9 LYS 96 HG2 -0.05 -0.14 0.02 -0.04 1.46 1.25 2jy9A9 LYS 96 HG3 -0.05 0.16 0.03 -0.04 1.46 1.57 2jy9A9 LYS 96 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 2jy9A9 LYS 96 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.52 2jy9A9 LYS 96 HE2 -0.03 0.13 -0.24 -0.04 2.99 2.81 2jy9A9 LYS 96 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2jy9A9 GLU 97 H 0.01 0.39 -0.11 -0.55 8.60 8.34 2jy9A9 GLU 97 HA 0.01 0.31 0.34 -0.75 4.29 4.20 2jy9A9 GLU 97 HB2 -0.05 0.17 0.14 -0.04 2.09 2.31 2jy9A9 GLU 97 HB3 0.02 -0.10 0.03 -0.04 1.99 1.89 2jy9A9 GLU 97 HG2 0.05 -0.08 -0.00 -0.04 2.34 2.27 2jy9A9 GLU 97 HG3 0.06 0.19 -0.07 -0.04 2.34 2.48 2jy9A9 LEU 98 H 0.02 0.28 -0.53 -0.55 8.37 7.59 2jy9A9 LEU 98 HA -0.08 0.06 0.43 -0.75 4.35 4.01 2jy9A9 LEU 98 HB2 0.26 0.14 0.04 -0.04 1.64 2.04 2jy9A9 LEU 98 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 2jy9A9 LEU 98 HG -0.25 -0.02 -0.03 -0.04 1.64 1.31 2jy9A9 LEU 98 HD13 -0.18 0.00 -0.04 -0.04 0.93 0.68 2jy9A9 LEU 98 HD23 -0.24 -0.00 -0.07 -0.04 0.89 0.54 2jy9A9 THR 99 H 0.06 0.38 -0.44 -0.55 8.28 7.72 2jy9A9 THR 99 HA 0.06 0.16 0.91 -0.75 4.39 4.77 2jy9A9 THR 99 HB 0.01 -0.06 -0.01 -0.04 4.32 4.22 2jy9A9 THR 99 HG23 0.11 -0.03 -0.10 -0.04 1.22 1.16 2jy9A9 ALA 100 H 0.01 0.61 0.25 -0.55 8.40 8.72 2jy9A9 ALA 100 HA 0.00 0.04 0.85 -0.75 4.34 4.48 2jy9A9 ALA 100 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 2jy9A9 GLU 101 H 0.01 0.05 0.09 -0.55 8.60 8.20 2jy9A9 GLU 101 HA 0.02 0.10 0.17 -0.75 4.29 3.82 2jy9A9 GLU 101 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 2jy9A9 GLU 101 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2jy9A9 GLU 101 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 2jy9A9 GLU 101 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 2jy9A9 GLN 102 H 0.04 0.08 0.14 -0.55 8.47 8.19 2jy9A9 GLN 102 HA 0.06 -0.03 0.31 -0.75 4.36 3.94 2jy9A9 GLN 102 HB2 0.06 -0.01 0.12 -0.04 2.15 2.28 2jy9A9 GLN 102 HB3 0.09 -0.03 -0.03 -0.04 2.02 2.00 2jy9A9 GLN 102 HG2 0.22 -0.01 0.03 -0.04 2.40 2.60 2jy9A9 GLN 102 HG3 0.08 0.05 0.13 -0.04 2.39 2.61 2jy9A9 GLN 102 HE21 0.06 -0.01 0.04 -0.04 6.97 7.02 2jy9A9 GLN 102 HE22 0.08 -0.01 0.00 -0.04 7.69 7.72 2jy9A9 LYS 103 H 0.04 0.04 0.10 -0.55 8.42 8.05 2jy9A9 LYS 103 HA 0.02 0.22 0.96 -0.75 4.32 4.76 2jy9A9 LYS 103 HB2 0.02 -0.06 0.19 -0.04 1.87 1.98 2jy9A9 LYS 103 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 2jy9A9 LYS 103 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2jy9A9 LYS 103 HG3 0.01 0.27 -0.09 -0.04 1.46 1.61 2jy9A9 LYS 103 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2jy9A9 LYS 103 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2jy9A9 LYS 103 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 2jy9A9 LYS 103 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 2jy9A9 SER 104 H 0.02 0.17 0.09 -0.55 8.46 8.19 2jy9A9 SER 104 HA 0.01 0.10 0.60 -0.75 4.49 4.45 2jy9A9 SER 104 HB2 0.01 0.14 -0.22 -0.04 3.95 3.84 2jy9A9 SER 104 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 2jy9A9 ARG 105 H 0.01 0.23 0.05 -0.55 8.46 8.20 2jy9A9 ARG 105 HA 0.02 0.18 0.97 -0.75 4.34 4.76 2jy9A9 ARG 105 HB2 0.05 -0.00 -0.03 -0.04 1.90 1.87 2jy9A9 ARG 105 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 2jy9A9 ARG 105 HG2 0.02 0.05 -0.05 -0.04 1.67 1.65 2jy9A9 ARG 105 HG3 0.05 -0.00 -0.02 -0.04 1.67 1.65 2jy9A9 ARG 105 HD2 0.00 -0.00 -0.36 -0.04 3.22 2.82 2jy9A9 ARG 105 HD3 0.02 0.03 -0.12 -0.04 3.22 3.11 2jy9A9 ARG 106 H 0.01 0.21 0.10 -0.55 8.46 8.23 2jy9A9 ARG 106 HA -0.00 0.19 0.85 -0.75 4.34 4.61 2jy9A9 ARG 106 HB2 0.00 -0.03 -0.10 -0.04 1.90 1.73 2jy9A9 ARG 106 HB3 0.00 -0.00 0.02 -0.04 1.80 1.78 2jy9A9 ARG 106 HG2 0.00 0.02 -0.09 -0.04 1.67 1.56 2jy9A9 ARG 106 HG3 -0.00 0.03 -0.00 -0.04 1.67 1.66 2jy9A9 ARG 106 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.12 2jy9A9 ARG 106 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 2jy9A9 ALA 107 H -0.00 0.29 0.22 -0.55 8.40 8.36 2jy9A9 ALA 107 HA 0.01 0.06 0.65 -0.75 4.34 4.31 2jy9A9 ALA 107 HB3 0.02 0.05 -0.03 -0.04 1.41 1.40 2jy9A9 THR 108 H 0.02 0.14 0.18 -0.55 8.28 8.07 2jy9A9 THR 108 HA 0.01 0.23 0.86 -0.75 4.39 4.74 2jy9A9 THR 108 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 2jy9A9 THR 108 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2jy9A9 ARG 109 H 0.02 0.09 0.00 -0.55 8.46 8.03 2jy9A9 ARG 109 HA 0.03 0.18 0.53 -0.75 4.34 4.33 2jy9A9 ARG 109 HB2 0.03 0.16 -0.14 -0.04 1.90 1.91 2jy9A9 ARG 109 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 2jy9A9 ARG 109 HG2 0.03 -0.01 -0.16 -0.04 1.67 1.49 2jy9A9 ARG 109 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 2jy9A9 ARG 109 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 2jy9A9 ARG 109 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.15 2jy9A9 PRO 110 HA 0.04 0.01 0.61 -0.51 4.44 4.59 2jy9A9 PRO 110 HB2 0.05 0.03 -0.01 -0.04 2.28 2.30 2jy9A9 PRO 110 HB3 0.04 -0.03 0.14 -0.04 2.02 2.13 2jy9A9 PRO 110 HG2 0.05 0.14 0.21 -0.04 2.03 2.40 2jy9A9 PRO 110 HG3 0.05 -0.06 0.20 -0.04 2.03 2.18 2jy9A9 PRO 110 HD2 0.04 0.48 0.35 -0.04 3.68 4.50 2jy9A9 PRO 110 HD3 0.03 -0.04 0.15 -0.04 3.65 3.75 2jy9A9 THR 111 H 0.04 0.13 0.16 -0.55 8.28 8.06 2jy9A9 THR 111 HA 0.02 0.17 0.81 -0.75 4.39 4.63 2jy9A9 THR 111 HB 0.03 -0.01 0.26 -0.04 4.32 4.56 2jy9A9 THR 111 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 2jy9A9 ARG 112 H 0.02 0.39 0.12 -0.55 8.46 8.44 2jy9A9 ARG 112 HA -0.00 0.10 0.65 -0.75 4.34 4.34 2jy9A9 ARG 112 HB2 0.04 0.04 -0.09 -0.04 1.90 1.85 2jy9A9 ARG 112 HB3 0.03 -0.06 0.04 -0.04 1.80 1.77 2jy9A9 ARG 112 HG2 0.03 0.01 -0.52 -0.04 1.67 1.15 2jy9A9 ARG 112 HG3 0.04 -0.03 -0.08 -0.04 1.67 1.56 2jy9A9 ARG 112 HD2 0.02 -0.07 0.06 -0.04 3.22 3.18 2jy9A9 ARG 112 HD3 0.00 0.08 0.22 -0.04 3.22 3.48 2jy9A9 ALA 113 H -0.00 0.08 0.07 -0.55 8.40 8.00 2jy9A9 ALA 113 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 2jy9A9 ALA 113 HB3 -0.02 0.08 -0.00 -0.04 1.41 1.42 2jy9A9 SER 114 H -0.02 0.28 0.21 -0.55 8.46 8.39 2jy9A9 SER 114 HA -0.02 0.08 0.43 -0.75 4.49 4.23 2jy9A9 SER 114 HB2 -0.02 0.10 -0.24 -0.04 3.95 3.76 2jy9A9 SER 114 HB3 -0.02 0.01 -0.09 -0.04 3.93 3.79 2jy9A9 LYS 115 H -0.02 0.20 0.07 -0.55 8.42 8.12 2jy9A9 LYS 115 HA -0.01 0.08 0.67 -0.75 4.32 4.30 2jy9A9 LYS 115 HB2 -0.02 0.09 -0.31 -0.04 1.87 1.59 2jy9A9 LYS 115 HB3 -0.02 -0.00 -0.02 -0.04 1.79 1.71 2jy9A9 LYS 115 HG2 -0.01 -0.01 -0.23 -0.04 1.46 1.17 2jy9A9 LYS 115 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2jy9A9 LYS 115 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 2jy9A9 LYS 115 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.57 2jy9A9 LYS 115 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.82 2jy9A9 LYS 115 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2jy9A9 GLU 116 H -0.01 0.26 0.16 -0.55 8.60 8.47 2jy9A9 GLU 116 HA -0.01 0.13 0.56 -0.75 4.29 4.22 2jy9A9 GLU 116 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.97 2jy9A9 GLU 116 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 2jy9A9 GLU 116 HG2 -0.01 0.10 -0.11 -0.04 2.34 2.27 2jy9A9 GLU 116 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.24 2jy9A9 ARG 117 H -0.01 0.29 0.17 -0.55 8.46 8.35 2jy9A9 ARG 117 HA -0.01 0.12 0.67 -0.75 4.34 4.37 2jy9A9 ARG 117 HB2 -0.01 0.02 -0.20 -0.04 1.90 1.67 2jy9A9 ARG 117 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.73 2jy9A9 ARG 117 HG2 -0.00 0.03 -0.08 -0.04 1.67 1.58 2jy9A9 ARG 117 HG3 -0.00 0.03 0.11 -0.04 1.67 1.76 2jy9A9 ARG 117 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2jy9A9 ARG 117 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 2jy9A9 ARG 118 H -0.00 0.25 0.18 -0.55 8.46 8.34 2jy9A9 ARG 118 HA -0.00 0.17 0.84 -0.75 4.34 4.60 2jy9A9 ARG 118 HB2 -0.00 0.00 -0.20 -0.04 1.90 1.66 2jy9A9 ARG 118 HB3 -0.00 0.00 -0.00 -0.04 1.80 1.75 2jy9A9 ARG 118 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.53 2jy9A9 ARG 118 HG3 -0.00 0.04 0.07 -0.04 1.67 1.74 2jy9A9 ARG 118 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2jy9A9 ARG 118 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 2jy9A9 LEU 119 H -0.00 0.25 0.12 -0.55 8.37 8.19 2jy9A9 LEU 119 HA -0.00 0.08 0.57 -0.75 4.35 4.24 2jy9A9 LEU 119 HB2 -0.00 0.11 -0.18 -0.04 1.64 1.53 2jy9A9 LEU 119 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.56 2jy9A9 LEU 119 HG -0.00 -0.02 -0.21 -0.04 1.64 1.36 2jy9A9 LEU 119 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2jy9A9 LEU 119 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2jy9A9 SER 120 H -0.00 0.24 0.07 -0.55 8.46 8.22 2jy9A9 SER 120 HA -0.00 0.05 0.47 -0.75 4.49 4.25 2jy9A9 SER 120 HB2 -0.00 0.14 -0.08 -0.04 3.95 3.97 2jy9A9 SER 120 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2jy9A9 SER 121 H -0.00 0.19 -0.01 -0.55 8.46 8.09 2jy9A9 SER 121 HA -0.00 0.03 0.40 -0.75 4.49 4.16 2jy9A9 SER 121 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2jy9A9 SER 121 HB3 -0.00 0.21 0.17 -0.04 3.93 4.27 2jy9A9 LYS 122 H -0.00 0.22 0.05 -0.55 8.42 8.13 2jy9A9 LYS 122 HA -0.00 0.05 0.36 -0.75 4.32 3.98 2jy9A9 LYS 122 HB2 -0.00 0.14 -0.06 -0.04 1.87 1.91 2jy9A9 LYS 122 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 2jy9A9 LYS 122 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 2jy9A9 LYS 122 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 2jy9A9 LYS 122 HD2 -0.00 -0.01 -0.14 -0.04 1.69 1.50 2jy9A9 LYS 122 HD3 -0.00 0.03 -0.45 -0.04 1.68 1.22 2jy9A9 LYS 122 HE2 -0.00 -0.02 -0.12 -0.04 2.99 2.81 2jy9A9 LYS 122 HE3 -0.00 0.02 -0.10 -0.04 2.99 2.87 2jy9A9 ALA 123 H -0.00 0.26 0.11 -0.55 8.40 8.22 2jy9A9 ALA 123 HA -0.00 0.11 0.61 -0.75 4.34 4.30 2jy9A9 ALA 123 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 2jy9A9 GLN 124 H -0.00 0.29 0.16 -0.55 8.47 8.37 2jy9A9 GLN 124 HA -0.00 0.13 0.68 -0.75 4.36 4.41 2jy9A9 GLN 124 HB2 -0.00 0.05 -0.22 -0.04 2.15 1.94 2jy9A9 GLN 124 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.94 2jy9A9 GLN 124 HG2 -0.00 -0.00 -0.16 -0.04 2.40 2.19 2jy9A9 GLN 124 HG3 -0.00 0.03 0.08 -0.04 2.39 2.45 2jy9A9 GLN 124 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 2jy9A9 GLN 124 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2jy9A9 LYS 125 H -0.00 0.26 0.14 -0.55 8.42 8.27 2jy9A9 LYS 125 HA -0.00 0.13 0.75 -0.75 4.32 4.44 2jy9A9 LYS 125 HB2 -0.00 0.05 -0.23 -0.04 1.87 1.64 2jy9A9 LYS 125 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.76 2jy9A9 LYS 125 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 2jy9A9 LYS 125 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.39 2jy9A9 LYS 125 HD2 -0.00 -0.00 -0.11 -0.04 1.69 1.53 2jy9A9 LYS 125 HD3 -0.00 -0.01 -0.49 -0.04 1.68 1.14 2jy9A9 LYS 125 HE2 -0.00 0.01 -0.13 -0.04 2.99 2.82 2jy9A9 LYS 125 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 2jy9A9 SER 126 H -0.00 0.26 0.13 -0.55 8.46 8.30 2jy9A9 SER 126 HA -0.00 0.11 0.65 -0.75 4.49 4.49 2jy9A9 SER 126 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 2jy9A9 SER 126 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2jy9A9 SER 127 H -0.00 0.27 0.12 -0.55 8.46 8.30 2jy9A9 SER 127 HA -0.00 0.09 0.63 -0.75 4.49 4.46 2jy9A9 SER 127 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.89 2jy9A9 SER 127 HB3 -0.00 0.12 -0.13 -0.04 3.93 3.88 2jy9A9 VAL 128 H -0.00 0.23 0.09 -0.55 8.24 8.01 2jy9A9 VAL 128 HA -0.00 0.15 0.80 -0.75 4.13 4.33 2jy9A9 VAL 128 HB -0.00 0.03 -0.02 -0.04 2.12 2.09 2jy9A9 VAL 128 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 2jy9A9 VAL 128 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 2jy9A9 LYS 129 H -0.00 0.22 0.10 -0.55 8.42 8.19 2jy9A9 LYS 129 HA -0.00 0.19 0.99 -0.75 4.32 4.75 2jy9A9 LYS 129 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 2jy9A9 LYS 129 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 2jy9A9 LYS 129 HG2 -0.00 -0.06 -0.30 -0.04 1.46 1.05 2jy9A9 LYS 129 HG3 -0.00 0.00 -0.06 -0.04 1.46 1.37 2jy9A9 LYS 129 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2jy9A9 LYS 129 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2jy9A9 LYS 129 HE2 -0.00 -0.01 0.09 -0.04 2.99 3.03 2jy9A9 LYS 129 HE3 -0.00 0.03 0.33 -0.04 2.99 3.31 2jy9A9 ALA 130 H -0.00 0.29 0.18 -0.55 8.40 8.33 2jy9A9 ALA 130 HA 0.00 0.12 0.60 -0.75 4.34 4.30 2jy9A9 ALA 130 HB3 0.00 0.02 -0.03 -0.04 1.41 1.37 2jy9A9 LEU 131 H 0.00 0.28 0.21 -0.55 8.37 8.31 2jy9A9 LEU 131 HA 0.00 0.13 0.63 -0.75 4.35 4.35 2jy9A9 LEU 131 HB2 0.00 0.05 -0.21 -0.04 1.64 1.44 2jy9A9 LEU 131 HB3 0.00 -0.02 -0.05 -0.04 1.64 1.54 2jy9A9 LEU 131 HG 0.00 0.09 0.11 -0.04 1.64 1.80 2jy9A9 LEU 131 HD13 0.00 -0.00 0.15 -0.04 0.93 1.04 2jy9A9 LEU 131 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2jy9A9 ARG 132 H 0.00 0.27 0.22 -0.55 8.46 8.41 2jy9A9 ARG 132 HA 0.00 0.13 0.57 -0.75 4.34 4.28 2jy9A9 ARG 132 HB2 0.00 -0.01 0.19 -0.04 1.90 2.04 2jy9A9 ARG 132 HB3 0.00 0.09 -0.08 -0.04 1.80 1.77 2jy9A9 ARG 132 HG2 0.00 -0.06 -0.14 -0.04 1.67 1.43 2jy9A9 ARG 132 HG3 0.00 0.02 -0.24 -0.04 1.67 1.41 2jy9A9 ARG 132 HD2 0.00 0.05 -0.05 -0.04 3.22 3.18 2jy9A9 ARG 132 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2jy9A9 GLY 133 H 0.00 0.26 0.22 -0.55 8.43 8.36 2jy9A9 GLY 133 HA2 0.00 0.16 0.68 -0.51 4.01 4.33 2jy9A9 GLY 133 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 2jy9A9 LYS 134 H 0.00 0.27 0.17 -0.55 8.42 8.30 2jy9A9 LYS 134 HA 0.00 0.08 0.54 -0.75 4.32 4.18 2jy9A9 LYS 134 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 2jy9A9 LYS 134 HB3 0.00 0.14 -0.04 -0.04 1.79 1.85 2jy9A9 LYS 134 HG2 0.00 -0.08 -0.12 -0.04 1.46 1.22 2jy9A9 LYS 134 HG3 0.00 0.02 -0.05 -0.04 1.46 1.39 2jy9A9 LYS 134 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2jy9A9 LYS 134 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 2jy9A9 LYS 134 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2jy9A9 LYS 134 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2jy9A9 VAL 135 H 0.00 0.29 0.18 -0.55 8.24 8.16 2jy9A9 VAL 135 HA 0.00 0.08 0.47 -0.75 4.13 3.92 2jy9A9 VAL 135 HB 0.00 0.16 -0.06 -0.04 2.12 2.18 2jy9A9 VAL 135 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.74 2jy9A9 VAL 135 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2jy9A9 ARG 136 H 0.00 0.30 0.21 -0.55 8.46 8.42 2jy9A9 ARG 136 HA 0.00 0.11 0.50 -0.75 4.34 4.20 2jy9A9 ARG 136 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 2jy9A9 ARG 136 HB3 0.00 0.06 -0.14 -0.04 1.80 1.69 2jy9A9 ARG 136 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 2jy9A9 ARG 136 HG3 0.00 0.04 -0.25 -0.04 1.67 1.43 2jy9A9 ARG 136 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2jy9A9 ARG 136 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 2jy9A9 ARG 137 H 0.00 0.14 -0.03 -0.55 8.46 8.02 2jy9A9 ARG 137 HA 0.00 0.14 0.53 -0.75 4.34 4.26 2jy9A9 ARG 137 HB2 0.00 0.13 -0.11 -0.04 1.90 1.88 2jy9A9 ARG 137 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2jy9A9 ARG 137 HG2 0.00 -0.03 -0.12 -0.04 1.67 1.48 2jy9A9 ARG 137 HG3 0.00 0.05 0.00 -0.04 1.67 1.68 2jy9A9 ARG 137 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2jy9A9 ARG 137 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2jy9A9 PRO 138 HA 0.00 0.12 0.77 -0.51 4.44 4.83 2jy9A9 PRO 138 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 2jy9A9 PRO 138 HB3 0.00 0.02 0.06 -0.04 2.02 2.07 2jy9A9 PRO 138 HG2 0.00 0.05 0.09 -0.04 2.03 2.14 2jy9A9 PRO 138 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2jy9A9 PRO 138 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 2jy9A9 PRO 138 HD3 0.00 0.07 0.03 -0.04 3.65 3.71 2jy9A9 LEU 139 H 0.01 0.25 0.16 -0.55 8.37 8.24 2jy9A9 LEU 139 HA 0.01 0.12 0.77 -0.75 4.35 4.49 2jy9A9 LEU 139 HB2 0.01 0.05 -0.22 -0.04 1.64 1.43 2jy9A9 LEU 139 HB3 0.01 -0.01 0.00 -0.04 1.64 1.59 2jy9A9 LEU 139 HG 0.01 0.03 -0.28 -0.04 1.64 1.35 2jy9A9 LEU 139 HD13 0.01 -0.02 0.08 -0.04 0.93 0.95 2jy9A9 LEU 139 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 2jy9A9 ASP 140 H 0.01 0.21 0.17 -0.55 8.40 8.24 2jy9A9 ASP 140 HA 0.02 0.21 0.85 -0.75 4.63 4.95 2jy9A9 ASP 140 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 2jy9A9 ASP 140 HB3 0.02 0.02 -0.04 -0.04 2.70 2.65 2jy9A9 LEU 141 H 0.03 0.25 0.15 -0.55 8.37 8.26 2jy9A9 LEU 141 HA 0.03 0.12 0.87 -0.75 4.35 4.61 2jy9A9 LEU 141 HB2 0.03 -0.04 -0.09 -0.04 1.64 1.49 2jy9A9 LEU 141 HB3 0.04 0.07 0.03 -0.04 1.64 1.74 2jy9A9 LEU 141 HG 0.02 -0.01 -0.00 -0.04 1.64 1.61 2jy9A9 LEU 141 HD13 0.03 -0.02 0.06 -0.04 0.93 0.97 2jy9A9 LEU 141 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2jy9A9 GLU 142 H 0.03 0.10 0.11 -0.55 8.60 8.29 2jy9A9 GLU 142 HA 0.05 0.14 0.60 -0.75 4.29 4.33 2jy9A9 GLU 142 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2jy9A9 GLU 142 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 2jy9A9 GLU 142 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2jy9A9 GLU 142 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 2jy9A9 HIS 143 H -0.18 0.23 0.17 -0.55 8.41 8.09 2jy9A9 HIS 143 HA 0.07 0.13 0.66 -0.75 4.63 4.74 2jy9A9 HIS 143 HB2 0.06 -0.02 0.01 -0.04 3.26 3.27 2jy9A9 HIS 143 HB3 0.04 0.13 -0.18 -0.04 3.20 3.14 2jy9A9 HIS 143 HD2 0.08 -0.08 -0.14 -0.04 6.97 6.79 2jy9A9 HIS 143 HE1 0.03 0.02 0.02 -0.04 7.75 7.77 2jy9A9 HIS 144 H 0.21 0.22 -0.01 -0.55 8.41 8.29 2jy9A9 HIS 144 HA 0.06 0.17 0.70 -0.75 4.63 4.80 2jy9A9 HIS 144 HB2 0.00 0.02 -0.09 -0.04 3.26 3.15 2jy9A9 HIS 144 HB3 0.05 0.01 0.17 -0.04 3.20 3.38 2jy9A9 HIS 144 HD2 0.01 0.04 0.03 -0.04 6.97 7.00 2jy9A9 HIS 144 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 2jy9A9 HIS 145 H 0.22 0.21 -0.09 -0.55 8.41 8.20 2jy9A9 HIS 145 HA 0.01 0.16 0.80 -0.75 4.63 4.85 2jy9A9 HIS 145 HB2 0.07 -0.02 -0.00 -0.04 3.26 3.27 2jy9A9 HIS 145 HB3 0.07 -0.00 0.14 -0.04 3.20 3.37 2jy9A9 HIS 145 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2jy9A9 HIS 145 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2jy9A9 HIS 146 H -0.11 0.24 0.08 -0.55 8.41 8.08 2jy9A9 HIS 146 HA -0.18 0.07 0.61 -0.75 4.63 4.37 2jy9A9 HIS 146 HB2 -0.29 -0.01 -0.01 -0.04 3.26 2.92 2jy9A9 HIS 146 HB3 -0.13 0.00 0.07 -0.04 3.20 3.10 2jy9A9 HIS 146 HD2 -0.03 -0.08 0.05 -0.04 6.97 6.87 2jy9A9 HIS 146 HE1 -0.01 -0.06 -0.02 -0.04 7.75 7.62 2jy9A9 HIS 147 H -0.09 0.14 0.16 -0.55 8.41 8.07 2jy9A9 HIS 147 HA -0.29 0.03 0.53 -0.75 4.63 4.15 2jy9A9 HIS 147 HB2 -0.12 0.04 0.12 -0.04 3.26 3.26 2jy9A9 HIS 147 HB3 -0.18 -0.01 0.17 -0.04 3.20 3.14 2jy9A9 HIS 147 HD2 -0.15 -0.01 -0.19 -0.04 6.97 6.58 2jy9A9 HIS 147 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.67 2jy9A9 HIS 148 H -0.42 0.18 0.11 -0.55 8.41 7.73 2jy9A9 HIS 148 HA -0.33 0.25 0.73 -0.75 4.63 4.53 2jy9A9 HIS 148 HB2 -0.24 0.09 -0.16 -0.04 3.26 2.92 2jy9A9 HIS 148 HB3 -0.20 -0.01 0.07 -0.04 3.20 3.02 2jy9A9 HIS 148 HD2 0.04 0.01 -0.03 -0.04 6.97 6.95 2jy9A9 HIS 148 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68