============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 10 1.000 -1.042 -10.224 19.541 -99.200 -91.000 PHE 12 1.000 5.552 -11.820 12.453 -99.200 -91.000 PHE 27 1.000 24.319 -12.884 -1.016 -99.200 -91.000 TYR 28 0.840 16.862 -11.898 -0.901 -99.200 -91.000 PHE 34 1.000 19.267 -1.545 7.174 -99.200 -91.000 TYR 51 0.840 -0.669 16.953 4.755 -99.200 -91.000 HIS 67 0.900 13.486 15.318 15.545 -99.200 -91.000 PHE 108 1.000 9.340 -8.481 -2.464 -99.200 -91.000 PHE 124 1.000 6.002 -6.578 -5.688 -99.200 -91.000 PHE 128 1.000 8.585 -4.083 10.774 -99.200 -91.000 TYR 129 0.840 6.767 -7.868 7.807 -99.200 -91.000 TYR 132 0.840 12.609 -9.398 11.272 -99.200 -91.000 HIS 144 0.900 -2.418 7.643 17.786 -99.200 -91.000 TYR 150 0.840 0.057 0.008 23.702 -99.200 -91.000 TRP 152 1.040 5.494 -5.944 16.430 -99.200 -91.000 TRP6 152 1.020 7.508 -6.627 15.334 -99.200 -91.000 PHE 160 1.000 2.906 -9.580 16.131 -99.200 -91.000 HIS 179 0.900 18.255 -5.900 19.768 -99.200 -91.000 TYR 187 0.840 24.216 -2.156 6.151 -99.200 -91.000 HIS 200 0.900 19.720 3.090 -1.935 -99.200 -91.000 PHE 203 1.000 15.337 12.941 -4.675 -99.200 -91.000 TYR 206 0.840 8.396 15.117 7.442 -99.200 -91.000 PHE 211 1.000 21.342 12.708 17.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2byiA1 PRO 11 HA 0.00 -0.07 0.15 -0.51 4.44 4.01 2byiA1 MET 12 H 0.00 0.07 0.07 -0.55 8.47 8.07 2byiA1 MET 12 HA 0.00 0.03 0.33 -0.75 4.52 4.14 2byiA1 MET 12 HB2 0.00 -0.03 0.09 -0.04 2.15 2.18 2byiA1 MET 12 HB3 0.00 -0.03 0.09 -0.04 2.03 2.05 2byiA1 MET 12 HG2 0.00 0.08 -0.29 -0.04 2.63 2.38 2byiA1 MET 12 HG3 0.00 -0.00 0.05 -0.04 2.56 2.57 2byiA1 MET 12 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.00 2byiA1 GLU 13 H 0.00 0.10 0.21 -0.55 8.60 8.37 2byiA1 GLU 13 HA 0.00 0.17 0.91 -0.75 4.29 4.62 2byiA1 GLU 13 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 2byiA1 GLU 13 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2byiA1 GLU 13 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 2byiA1 GLU 13 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2byiA1 GLU 14 H 0.00 0.20 0.16 -0.55 8.60 8.42 2byiA1 GLU 14 HA 0.00 0.16 0.88 -0.75 4.29 4.57 2byiA1 GLU 14 HB2 0.00 0.03 -0.06 -0.04 2.09 2.02 2byiA1 GLU 14 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2byiA1 GLU 14 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 2byiA1 GLU 14 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 2byiA1 GLU 15 H 0.01 0.24 0.12 -0.55 8.60 8.41 2byiA1 GLU 15 HA 0.01 0.13 0.80 -0.75 4.29 4.48 2byiA1 GLU 15 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 2byiA1 GLU 15 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 2byiA1 GLU 15 HG2 0.01 0.11 -0.12 -0.04 2.34 2.30 2byiA1 GLU 15 HG3 0.01 -0.06 -0.44 -0.04 2.34 1.81 2byiA1 GLU 16 H 0.02 0.12 0.13 -0.55 8.60 8.33 2byiA1 GLU 16 HA 0.01 0.10 0.66 -0.75 4.29 4.30 2byiA1 GLU 16 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2byiA1 GLU 16 HB3 0.04 -0.05 0.14 -0.04 1.99 2.07 2byiA1 GLU 16 HG2 0.02 0.02 -0.27 -0.04 2.34 2.07 2byiA1 GLU 16 HG3 -0.00 0.03 0.08 -0.04 2.34 2.40 2byiA1 VAL 17 H -0.01 0.21 0.27 -0.55 8.24 8.16 2byiA1 VAL 17 HA 0.03 0.22 0.89 -0.75 4.13 4.52 2byiA1 VAL 17 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 2byiA1 VAL 17 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 2byiA1 VAL 17 HG23 0.01 0.03 -0.17 -0.04 0.95 0.77 2byiA1 GLU 18 H 0.03 0.58 0.32 -0.55 8.60 8.98 2byiA1 GLU 18 HA -0.20 0.14 0.90 -0.75 4.29 4.37 2byiA1 GLU 18 HB2 0.18 -0.00 0.18 -0.04 2.09 2.41 2byiA1 GLU 18 HB3 -0.46 0.02 0.01 -0.04 1.99 1.52 2byiA1 GLU 18 HG2 -0.07 0.05 -0.03 -0.04 2.34 2.25 2byiA1 GLU 18 HG3 0.03 -0.03 -0.27 -0.04 2.34 2.03 2byiA1 THR 19 H -0.37 0.20 0.16 -0.55 8.28 7.72 2byiA1 THR 19 HA -0.28 0.27 1.11 -0.75 4.39 4.74 2byiA1 THR 19 HB -0.24 -0.02 0.12 -0.04 4.32 4.14 2byiA1 THR 19 HG23 -0.18 0.02 -0.10 -0.04 1.22 0.91 2byiA1 PHE 20 H -0.46 0.78 0.41 -0.55 8.34 8.53 2byiA1 PHE 20 HA -0.33 0.12 0.89 -0.75 4.62 4.54 2byiA1 PHE 20 HB2 -2.10 -0.01 -0.02 -0.04 3.15 0.97 2byiA1 PHE 20 HB3 -0.61 0.09 -0.05 -0.04 3.06 2.44 2byiA1 PHE 20 HD2 -0.37 0.06 -0.11 -0.04 7.28 6.82 2byiA1 PHE 20 HE2 -0.06 -0.01 -0.07 -0.04 7.38 7.20 2byiA1 PHE 20 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.13 2byiA1 ALA 21 H -0.10 0.12 0.16 -0.55 8.40 8.03 2byiA1 ALA 21 HA -0.09 0.24 1.01 -0.75 4.34 4.74 2byiA1 ALA 21 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 2byiA1 PHE 22 H 0.14 0.52 0.15 -0.55 8.34 8.60 2byiA1 PHE 22 HA 0.30 0.13 0.50 -0.75 4.62 4.80 2byiA1 PHE 22 HB2 0.09 -0.02 0.05 -0.04 3.15 3.23 2byiA1 PHE 22 HB3 0.08 -0.04 -0.05 -0.04 3.06 3.01 2byiA1 PHE 22 HD2 0.20 -0.05 -0.18 -0.04 7.28 7.20 2byiA1 PHE 22 HE2 0.34 0.10 -0.12 -0.04 7.38 7.65 2byiA1 PHE 22 HZ 0.48 -0.01 -0.08 -0.04 7.32 7.66 2byiA1 GLN 23 H 0.30 0.67 0.31 -0.55 8.47 9.20 2byiA1 GLN 23 HA 0.11 0.08 0.57 -0.75 4.36 4.37 2byiA1 GLN 23 HB2 0.15 0.29 -0.03 -0.04 2.15 2.53 2byiA1 GLN 23 HB3 0.12 -0.18 -0.04 -0.04 2.02 1.88 2byiA1 GLN 23 HG2 0.07 0.06 0.13 -0.04 2.40 2.62 2byiA1 GLN 23 HG3 0.08 0.00 -0.07 -0.04 2.39 2.36 2byiA1 GLN 23 HE21 0.04 -0.01 0.04 -0.04 6.97 7.00 2byiA1 GLN 23 HE22 0.05 0.13 0.07 -0.04 7.69 7.90 2byiA1 ALA 24 H 0.06 0.17 0.17 -0.55 8.40 8.26 2byiA1 ALA 24 HA 0.06 0.17 0.20 -0.75 4.34 4.01 2byiA1 ALA 24 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 2byiA1 GLU 25 H 0.03 0.10 -0.09 -0.55 8.60 8.08 2byiA1 GLU 25 HA -0.01 0.14 0.50 -0.75 4.29 4.18 2byiA1 GLU 25 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2byiA1 GLU 25 HB3 0.01 0.00 -0.04 -0.04 1.99 1.91 2byiA1 GLU 25 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 2byiA1 GLU 25 HG3 0.01 0.07 -0.02 -0.04 2.34 2.35 2byiA1 ILE 26 H 0.00 0.14 -0.38 -0.55 8.25 7.47 2byiA1 ILE 26 HA -0.22 0.04 0.52 -0.75 4.18 3.76 2byiA1 ILE 26 HB 0.04 0.16 0.08 -0.04 1.89 2.13 2byiA1 ILE 26 HG12 -0.16 -0.01 0.00 -0.04 1.49 1.28 2byiA1 ILE 26 HG13 -0.01 -0.18 -0.04 -0.04 1.21 0.94 2byiA1 ILE 26 HG23 -0.58 0.01 -0.13 -0.04 0.93 0.18 2byiA1 ILE 26 HD13 0.13 0.03 -0.10 -0.04 0.88 0.90 2byiA1 ALA 27 H 0.00 0.69 -0.13 -0.55 8.40 8.41 2byiA1 ALA 27 HA -0.19 -0.02 0.42 -0.75 4.34 3.80 2byiA1 ALA 27 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 2byiA1 GLN 28 H -0.04 0.40 -0.25 -0.55 8.47 8.03 2byiA1 GLN 28 HA -0.04 0.05 0.44 -0.75 4.36 4.06 2byiA1 GLN 28 HB2 -0.03 0.05 0.14 -0.04 2.15 2.27 2byiA1 GLN 28 HB3 -0.03 -0.01 -0.03 -0.04 2.02 1.91 2byiA1 GLN 28 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.37 2byiA1 GLN 28 HG3 -0.01 0.15 0.07 -0.04 2.39 2.56 2byiA1 GLN 28 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 2byiA1 GLN 28 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 2byiA1 LEU 29 H -0.10 0.48 -0.23 -0.55 8.37 7.97 2byiA1 LEU 29 HA -0.05 0.04 0.47 -0.75 4.35 4.05 2byiA1 LEU 29 HB2 -0.05 0.01 0.12 -0.04 1.64 1.67 2byiA1 LEU 29 HB3 -0.20 0.10 0.16 -0.04 1.64 1.66 2byiA1 LEU 29 HG -0.01 0.01 -0.29 -0.04 1.64 1.30 2byiA1 LEU 29 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 2byiA1 LEU 29 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2byiA1 MET 30 H -0.23 0.55 -0.14 -0.55 8.47 8.10 2byiA1 MET 30 HA -0.12 0.03 0.43 -0.75 4.52 4.10 2byiA1 MET 30 HB2 -0.30 0.08 0.16 -0.04 2.15 2.06 2byiA1 MET 30 HB3 -0.34 -0.03 0.02 -0.04 2.03 1.64 2byiA1 MET 30 HG2 -0.30 -0.02 0.02 -0.04 2.63 2.30 2byiA1 MET 30 HG3 -0.59 0.13 0.04 -0.04 2.56 2.10 2byiA1 MET 30 HE3 -0.73 -0.01 -0.02 -0.04 2.10 1.30 2byiA1 SER 31 H -0.09 0.54 -0.15 -0.55 8.46 8.21 2byiA1 SER 31 HA -0.03 0.01 0.48 -0.75 4.49 4.20 2byiA1 SER 31 HB2 -0.03 0.10 0.15 -0.04 3.95 4.13 2byiA1 SER 31 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2byiA1 LEU 32 H -0.03 0.48 -0.23 -0.55 8.37 8.04 2byiA1 LEU 32 HA 0.02 0.01 0.33 -0.75 4.35 3.96 2byiA1 LEU 32 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 2byiA1 LEU 32 HB3 -0.02 0.08 0.15 -0.04 1.64 1.82 2byiA1 LEU 32 HG 0.08 0.02 -0.17 -0.04 1.64 1.53 2byiA1 LEU 32 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2byiA1 LEU 32 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 2byiA1 ILE 33 H 0.02 0.58 -0.12 -0.55 8.25 8.19 2byiA1 ILE 33 HA 0.16 -0.01 0.40 -0.75 4.18 3.97 2byiA1 ILE 33 HB 0.04 0.08 0.10 -0.04 1.89 2.07 2byiA1 ILE 33 HG12 -0.04 -0.07 -0.08 -0.04 1.49 1.26 2byiA1 ILE 33 HG13 0.02 0.06 -0.02 -0.04 1.21 1.22 2byiA1 ILE 33 HG23 0.07 0.03 -0.32 -0.04 0.93 0.67 2byiA1 ILE 33 HD13 0.09 -0.03 -0.27 -0.04 0.88 0.64 2byiA1 ILE 34 H 0.05 0.47 -0.20 -0.55 8.25 8.01 2byiA1 ILE 34 HA 0.09 0.14 0.41 -0.75 4.18 4.06 2byiA1 ILE 34 HB 0.02 0.03 0.20 -0.04 1.89 2.10 2byiA1 ILE 34 HG12 0.13 0.11 0.06 -0.04 1.49 1.75 2byiA1 ILE 34 HG13 0.07 -0.03 0.03 -0.04 1.21 1.24 2byiA1 ILE 34 HG23 0.05 -0.03 -0.07 -0.04 0.93 0.83 2byiA1 ILE 34 HD13 -0.05 -0.05 -0.03 -0.04 0.88 0.71 2byiA1 ASN 35 H 0.05 0.54 -0.09 -0.55 8.53 8.47 2byiA1 ASN 35 HA 0.04 0.13 0.60 -0.75 4.76 4.76 2byiA1 ASN 35 HB2 0.01 0.08 0.06 -0.04 2.88 2.99 2byiA1 ASN 35 HB3 0.01 -0.09 0.15 -0.04 2.79 2.82 2byiA1 ASN 35 HD21 0.01 -0.09 0.03 -0.04 7.03 6.94 2byiA1 ASN 35 HD22 0.01 0.03 0.04 -0.04 7.74 7.77 2byiA1 THR 36 H 0.06 0.35 -0.31 -0.55 8.28 7.83 2byiA1 THR 36 HA -0.07 0.06 0.92 -0.75 4.39 4.55 2byiA1 THR 36 HB -0.11 0.12 0.04 -0.04 4.32 4.33 2byiA1 THR 36 HG23 -0.38 0.01 -0.04 -0.04 1.22 0.78 2byiA1 PHE 37 H -0.04 0.10 0.13 -0.55 8.34 7.97 2byiA1 PHE 37 HA -0.11 0.16 0.77 -0.75 4.62 4.69 2byiA1 PHE 37 HB2 -0.08 0.02 0.08 -0.04 3.15 3.13 2byiA1 PHE 37 HB3 -0.13 -0.03 0.13 -0.04 3.06 2.99 2byiA1 PHE 37 HD2 -0.04 0.01 -0.11 -0.04 7.28 7.10 2byiA1 PHE 37 HE2 0.02 -0.05 -0.08 -0.04 7.38 7.23 2byiA1 PHE 37 HZ 0.03 -0.08 -0.06 -0.04 7.32 7.17 2byiA1 TYR 38 H -0.55 0.28 0.22 -0.55 8.29 7.69 2byiA1 TYR 38 HA -0.27 0.13 0.82 -0.75 4.56 4.49 2byiA1 TYR 38 HB2 -0.19 -0.04 0.05 -0.04 3.06 2.84 2byiA1 TYR 38 HB3 -0.13 0.04 0.08 -0.04 2.98 2.92 2byiA1 TYR 38 HD2 -0.07 0.02 0.03 -0.04 7.15 7.08 2byiA1 TYR 38 HE2 -0.06 0.13 -0.01 -0.04 6.85 6.87 2byiA1 SER 39 H -0.08 0.15 0.12 -0.55 8.46 8.11 2byiA1 SER 39 HA -0.11 0.13 0.78 -0.75 4.49 4.54 2byiA1 SER 39 HB2 0.09 -0.06 0.15 -0.04 3.95 4.10 2byiA1 SER 39 HB3 0.18 0.08 0.11 -0.04 3.93 4.25 2byiA1 ASN 40 H 0.06 0.16 0.15 -0.55 8.53 8.34 2byiA1 ASN 40 HA 0.07 0.01 0.34 -0.75 4.76 4.43 2byiA1 ASN 40 HB2 0.05 0.00 -0.28 -0.04 2.88 2.61 2byiA1 ASN 40 HB3 0.02 0.08 0.15 -0.04 2.79 3.00 2byiA1 ASN 40 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 2byiA1 ASN 40 HD22 0.02 -0.08 0.04 -0.04 7.74 7.67 2byiA1 LYS 41 H 0.05 0.16 -0.19 -0.55 8.42 7.88 2byiA1 LYS 41 HA 0.01 0.14 0.32 -0.75 4.32 4.03 2byiA1 LYS 41 HB2 0.13 -0.05 0.02 -0.04 1.87 1.92 2byiA1 LYS 41 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 2byiA1 LYS 41 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 2byiA1 LYS 41 HG3 -0.04 0.08 -0.05 -0.04 1.46 1.41 2byiA1 LYS 41 HD2 0.06 -0.11 0.04 -0.04 1.69 1.63 2byiA1 LYS 41 HD3 0.02 0.29 0.06 -0.04 1.68 2.01 2byiA1 LYS 41 HE2 -0.09 -0.06 0.18 -0.04 2.99 2.98 2byiA1 LYS 41 HE3 -0.18 0.02 0.15 -0.04 2.99 2.93 2byiA1 GLU 42 H 0.12 0.03 -0.39 -0.55 8.60 7.82 2byiA1 GLU 42 HA -0.14 0.08 0.27 -0.75 4.29 3.75 2byiA1 GLU 42 HB2 0.13 0.03 0.04 -0.04 2.09 2.24 2byiA1 GLU 42 HB3 0.26 -0.00 0.04 -0.04 1.99 2.25 2byiA1 GLU 42 HG2 0.06 -0.06 -0.12 -0.04 2.34 2.18 2byiA1 GLU 42 HG3 0.01 0.04 -0.29 -0.04 2.34 2.06 2byiA1 ILE 43 H -0.11 0.39 -0.54 -0.55 8.25 7.44 2byiA1 ILE 43 HA -0.42 0.04 0.39 -0.75 4.18 3.44 2byiA1 ILE 43 HB -0.21 -0.03 0.09 -0.04 1.89 1.70 2byiA1 ILE 43 HG12 -0.09 -0.09 -0.10 -0.04 1.49 1.18 2byiA1 ILE 43 HG13 -0.08 0.15 -0.02 -0.04 1.21 1.22 2byiA1 ILE 43 HG23 -0.34 0.00 0.02 -0.04 0.93 0.57 2byiA1 ILE 43 HD13 -0.08 0.01 -0.34 -0.04 0.88 0.43 2byiA1 PHE 44 H 0.00 0.62 -0.28 -0.55 8.34 8.13 2byiA1 PHE 44 HA -0.15 -0.00 0.37 -0.75 4.62 4.08 2byiA1 PHE 44 HB2 -0.19 -0.03 -0.22 -0.04 3.15 2.67 2byiA1 PHE 44 HB3 -0.20 0.18 0.06 -0.04 3.06 3.06 2byiA1 PHE 44 HD2 -0.32 0.09 -0.20 -0.04 7.28 6.81 2byiA1 PHE 44 HE2 -0.93 -0.02 -0.10 -0.04 7.38 6.29 2byiA1 PHE 44 HZ -0.22 0.03 -0.05 -0.04 7.32 7.03 2byiA1 LEU 45 H -1.26 0.41 -0.28 -0.55 8.37 6.70 2byiA1 LEU 45 HA -0.54 0.06 0.42 -0.75 4.35 3.53 2byiA1 LEU 45 HB2 -1.30 0.01 0.03 -0.04 1.64 0.34 2byiA1 LEU 45 HB3 -0.53 0.06 0.00 -0.04 1.64 1.14 2byiA1 LEU 45 HG -0.20 -0.02 -0.18 -0.04 1.64 1.21 2byiA1 LEU 45 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 2byiA1 LEU 45 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.68 2byiA1 ARG 46 H -0.32 0.17 -0.16 -0.55 8.46 7.61 2byiA1 ARG 46 HA -0.09 0.05 0.39 -0.75 4.34 3.94 2byiA1 ARG 46 HB2 -0.13 -0.01 0.06 -0.04 1.90 1.78 2byiA1 ARG 46 HB3 -0.18 0.10 0.13 -0.04 1.80 1.80 2byiA1 ARG 46 HG2 -0.04 -0.08 -0.20 -0.04 1.67 1.31 2byiA1 ARG 46 HG3 0.01 0.20 -0.00 -0.04 1.67 1.83 2byiA1 ARG 46 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 2byiA1 ARG 46 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.15 2byiA1 GLU 47 H -0.14 0.51 -0.25 -0.55 8.60 8.17 2byiA1 GLU 47 HA -0.05 -0.00 0.37 -0.75 4.29 3.85 2byiA1 GLU 47 HB2 -0.07 0.18 0.09 -0.04 2.09 2.25 2byiA1 GLU 47 HB3 -0.04 -0.07 -0.14 -0.04 1.99 1.69 2byiA1 GLU 47 HG2 -0.09 0.15 -0.00 -0.04 2.34 2.36 2byiA1 GLU 47 HG3 -0.07 -0.02 0.00 -0.04 2.34 2.22 2byiA1 LEU 48 H -0.08 0.49 -0.16 -0.55 8.37 8.06 2byiA1 LEU 48 HA -0.00 -0.01 0.38 -0.75 4.35 3.97 2byiA1 LEU 48 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 2byiA1 LEU 48 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 2byiA1 LEU 48 HG 0.01 0.00 0.01 -0.04 1.64 1.61 2byiA1 LEU 48 HD13 0.14 0.01 -0.09 -0.04 0.93 0.94 2byiA1 LEU 48 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 2byiA1 ILE 49 H -0.06 0.64 -0.09 -0.55 8.25 8.19 2byiA1 ILE 49 HA -0.01 0.00 0.44 -0.75 4.18 3.86 2byiA1 ILE 49 HB -0.03 0.09 0.11 -0.04 1.89 2.02 2byiA1 ILE 49 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.37 2byiA1 ILE 49 HG13 -0.06 0.03 0.02 -0.04 1.21 1.17 2byiA1 ILE 49 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 2byiA1 ILE 49 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 2byiA1 SER 50 H -0.02 0.68 -0.15 -0.55 8.46 8.43 2byiA1 SER 50 HA 0.03 0.00 0.48 -0.75 4.49 4.24 2byiA1 SER 50 HB2 -0.02 0.08 0.15 -0.04 3.95 4.13 2byiA1 SER 50 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 2byiA1 ASN 51 H -0.01 0.66 -0.13 -0.55 8.53 8.50 2byiA1 ASN 51 HA -0.02 -0.00 0.50 -0.75 4.76 4.48 2byiA1 ASN 51 HB2 -0.01 0.13 0.14 -0.04 2.88 3.09 2byiA1 ASN 51 HB3 -0.04 -0.06 -0.01 -0.04 2.79 2.64 2byiA1 ASN 51 HD21 0.02 -0.20 -0.20 -0.04 7.03 6.61 2byiA1 ASN 51 HD22 0.05 0.02 -0.12 -0.04 7.74 7.65 2byiA1 SER 52 H -0.01 0.62 -0.15 -0.55 8.46 8.37 2byiA1 SER 52 HA -0.04 -0.03 0.53 -0.75 4.49 4.20 2byiA1 SER 52 HB2 -0.00 0.15 0.16 -0.04 3.95 4.22 2byiA1 SER 52 HB3 -0.02 -0.06 -0.04 -0.04 3.93 3.77 2byiA1 SER 53 H 0.02 0.78 -0.02 -0.55 8.46 8.69 2byiA1 SER 53 HA 0.04 -0.01 0.42 -0.75 4.49 4.18 2byiA1 SER 53 HB2 0.12 0.08 0.11 -0.04 3.95 4.21 2byiA1 SER 53 HB3 0.08 0.12 0.16 -0.04 3.93 4.25 2byiA1 ASP 54 H 0.02 0.66 -0.19 -0.55 8.40 8.34 2byiA1 ASP 54 HA 0.04 0.01 0.48 -0.75 4.63 4.41 2byiA1 ASP 54 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 2byiA1 ASP 54 HB3 -0.01 0.14 0.16 -0.04 2.70 2.95 2byiA1 ALA 55 H -0.04 0.47 -0.20 -0.55 8.40 8.09 2byiA1 ALA 55 HA -0.03 0.05 0.48 -0.75 4.34 4.09 2byiA1 ALA 55 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 2byiA1 LEU 56 H -0.13 0.49 -0.20 -0.55 8.37 7.98 2byiA1 LEU 56 HA -0.24 0.03 0.51 -0.75 4.35 3.91 2byiA1 LEU 56 HB2 -0.66 0.09 0.13 -0.04 1.64 1.16 2byiA1 LEU 56 HB3 -1.41 0.03 -0.05 -0.04 1.64 0.18 2byiA1 LEU 56 HG -0.25 -0.06 -0.05 -0.04 1.64 1.24 2byiA1 LEU 56 HD13 -0.31 0.02 -0.28 -0.04 0.93 0.31 2byiA1 LEU 56 HD23 -0.29 -0.03 -0.17 -0.04 0.89 0.35 2byiA1 ASP 57 H 0.04 0.62 -0.01 -0.55 8.40 8.51 2byiA1 ASP 57 HA 0.24 0.03 0.46 -0.75 4.63 4.61 2byiA1 ASP 57 HB2 0.12 0.16 0.19 -0.04 2.71 3.14 2byiA1 ASP 57 HB3 0.24 -0.05 0.02 -0.04 2.70 2.87 2byiA1 LYS 58 H 0.04 0.43 -0.22 -0.55 8.42 8.12 2byiA1 LYS 58 HA 0.10 0.00 0.34 -0.75 4.32 4.01 2byiA1 LYS 58 HB2 0.00 0.05 0.22 -0.04 1.87 2.11 2byiA1 LYS 58 HB3 0.02 -0.03 0.05 -0.04 1.79 1.80 2byiA1 LYS 58 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 2byiA1 LYS 58 HG3 0.03 0.16 0.10 -0.04 1.46 1.71 2byiA1 LYS 58 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2byiA1 LYS 58 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 2byiA1 LYS 58 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2byiA1 LYS 58 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.96 2byiA1 ILE 59 H -0.03 0.38 -0.10 -0.55 8.25 7.95 2byiA1 ILE 59 HA -0.02 0.02 0.51 -0.75 4.18 3.93 2byiA1 ILE 59 HB -0.08 -0.10 0.02 -0.04 1.89 1.69 2byiA1 ILE 59 HG12 -0.09 0.17 -0.10 -0.04 1.49 1.44 2byiA1 ILE 59 HG13 -0.06 -0.04 -0.16 -0.04 1.21 0.91 2byiA1 ILE 59 HG23 -0.10 0.08 0.07 -0.04 0.93 0.93 2byiA1 ILE 59 HD13 -0.08 -0.00 0.00 -0.04 0.88 0.75 2byiA1 ARG 60 H -0.02 0.58 -0.07 -0.55 8.46 8.39 2byiA1 ARG 60 HA -0.07 0.03 0.45 -0.75 4.34 3.99 2byiA1 ARG 60 HB2 0.02 0.06 0.13 -0.04 1.90 2.07 2byiA1 ARG 60 HB3 -0.07 0.07 0.22 -0.04 1.80 1.99 2byiA1 ARG 60 HG2 -0.49 -0.03 -0.13 -0.04 1.67 0.99 2byiA1 ARG 60 HG3 -0.15 -0.02 0.05 -0.04 1.67 1.50 2byiA1 ARG 60 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 2byiA1 ARG 60 HD3 0.10 0.02 0.02 -0.04 3.22 3.32 2byiA1 TYR 61 H 0.12 0.60 -0.10 -0.55 8.29 8.36 2byiA1 TYR 61 HA 0.01 0.05 0.41 -0.75 4.56 4.27 2byiA1 TYR 61 HB2 0.01 0.10 0.11 -0.04 3.06 3.23 2byiA1 TYR 61 HB3 0.01 -0.05 0.00 -0.04 2.98 2.90 2byiA1 TYR 61 HD2 0.02 0.11 0.03 -0.04 7.15 7.26 2byiA1 TYR 61 HE2 0.02 -0.02 0.00 -0.04 6.85 6.81 2byiA1 GLU 62 H 0.09 0.57 -0.02 -0.55 8.60 8.70 2byiA1 GLU 62 HA 0.05 -0.03 0.56 -0.75 4.29 4.12 2byiA1 GLU 62 HB2 0.03 0.02 0.16 -0.04 2.09 2.26 2byiA1 GLU 62 HB3 0.00 0.10 0.18 -0.04 1.99 2.24 2byiA1 GLU 62 HG2 0.00 0.03 -0.17 -0.04 2.34 2.16 2byiA1 GLU 62 HG3 0.02 -0.07 0.08 -0.04 2.34 2.33 2byiA1 SER 63 H -0.01 0.64 -0.27 -0.55 8.46 8.28 2byiA1 SER 63 HA -0.01 0.17 0.21 -0.75 4.49 4.10 2byiA1 SER 63 HB2 -0.03 -0.13 0.08 -0.04 3.95 3.83 2byiA1 SER 63 HB3 -0.03 0.13 0.07 -0.04 3.93 4.05 2byiA1 LEU 64 H -0.01 0.29 -0.36 -0.55 8.37 7.75 2byiA1 LEU 64 HA -0.01 0.01 0.47 -0.75 4.35 4.07 2byiA1 LEU 64 HB2 0.05 0.19 0.12 -0.04 1.64 1.95 2byiA1 LEU 64 HB3 0.02 -0.07 0.01 -0.04 1.64 1.56 2byiA1 LEU 64 HG -0.12 0.21 0.07 -0.04 1.64 1.77 2byiA1 LEU 64 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 2byiA1 LEU 64 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 2byiA1 THR 65 H 0.03 0.32 -0.24 -0.55 8.28 7.83 2byiA1 THR 65 HA 0.02 0.02 0.59 -0.75 4.39 4.26 2byiA1 THR 65 HB 0.02 0.04 0.19 -0.04 4.32 4.53 2byiA1 THR 65 HG23 0.02 -0.04 -0.00 -0.04 1.22 1.16 2byiA1 ASP 66 H 0.01 0.60 0.04 -0.55 8.40 8.50 2byiA1 ASP 66 HA 0.00 0.16 0.80 -0.75 4.63 4.84 2byiA1 ASP 66 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.59 2byiA1 ASP 66 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 2byiA1 PRO 67 HA -0.01 0.17 0.56 -0.51 4.44 4.65 2byiA1 PRO 67 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.20 2byiA1 PRO 67 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2byiA1 PRO 67 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 2byiA1 PRO 67 HG3 -0.01 0.15 0.04 -0.04 2.03 2.17 2byiA1 PRO 67 HD2 -0.00 -0.01 0.22 -0.04 3.68 3.85 2byiA1 PRO 67 HD3 -0.00 0.47 -0.16 -0.04 3.65 3.91 2byiA1 SER 68 H -0.01 0.17 -0.24 -0.55 8.46 7.84 2byiA1 SER 68 HA -0.01 0.05 0.60 -0.75 4.49 4.38 2byiA1 SER 68 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2byiA1 SER 68 HB3 -0.00 0.01 0.09 -0.04 3.93 3.98 2byiA1 LYS 69 H -0.02 0.32 -0.78 -0.55 8.42 7.39 2byiA1 LYS 69 HA -0.03 0.11 0.62 -0.75 4.32 4.27 2byiA1 LYS 69 HB2 -0.02 0.20 0.00 -0.04 1.87 2.00 2byiA1 LYS 69 HB3 -0.05 -0.04 0.07 -0.04 1.79 1.72 2byiA1 LYS 69 HG2 -0.01 -0.04 -0.26 -0.04 1.46 1.11 2byiA1 LYS 69 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.35 2byiA1 LYS 69 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 2byiA1 LYS 69 HD3 -0.04 -0.04 0.13 -0.04 1.68 1.69 2byiA1 LYS 69 HE2 0.00 0.02 0.07 -0.04 2.99 3.04 2byiA1 LYS 69 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2byiA1 LEU 70 H -0.03 0.46 0.21 -0.55 8.37 8.47 2byiA1 LEU 70 HA -0.05 0.29 0.70 -0.75 4.35 4.54 2byiA1 LEU 70 HB2 -0.03 0.09 0.21 -0.04 1.64 1.87 2byiA1 LEU 70 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.53 2byiA1 LEU 70 HG -0.05 0.02 0.13 -0.04 1.64 1.71 2byiA1 LEU 70 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.81 2byiA1 LEU 70 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 2byiA1 ASP 71 H -0.02 0.07 -0.31 -0.55 8.40 7.58 2byiA1 ASP 71 HA -0.02 0.06 0.38 -0.75 4.63 4.29 2byiA1 ASP 71 HB2 -0.02 0.02 -0.06 -0.04 2.71 2.61 2byiA1 ASP 71 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.62 2byiA1 SER 72 H -0.03 0.14 -0.44 -0.55 8.46 7.58 2byiA1 SER 72 HA -0.03 0.04 0.28 -0.75 4.49 4.03 2byiA1 SER 72 HB2 -0.04 0.04 -0.18 -0.04 3.95 3.73 2byiA1 SER 72 HB3 -0.03 -0.04 -0.00 -0.04 3.93 3.82 2byiA1 GLY 73 H -0.04 0.38 -0.87 -0.55 8.43 7.36 2byiA1 GLY 73 HA2 -0.04 -0.11 0.30 -0.51 4.01 3.66 2byiA1 GLY 73 HA3 -0.05 0.14 0.73 -0.51 4.01 4.31 2byiA1 LYS 74 H -0.04 0.02 0.13 -0.55 8.42 7.98 2byiA1 LYS 74 HA -0.05 0.24 0.83 -0.75 4.32 4.58 2byiA1 LYS 74 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.88 2byiA1 LYS 74 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 2byiA1 LYS 74 HG2 -0.03 0.03 0.03 -0.04 1.46 1.44 2byiA1 LYS 74 HG3 -0.03 0.08 -0.05 -0.04 1.46 1.42 2byiA1 LYS 74 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2byiA1 LYS 74 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.62 2byiA1 LYS 74 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 2byiA1 LYS 74 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2byiA1 GLU 75 H -0.08 -0.00 0.03 -0.55 8.60 8.00 2byiA1 GLU 75 HA -0.06 0.08 0.27 -0.75 4.29 3.82 2byiA1 GLU 75 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.04 2byiA1 GLU 75 HB3 -0.22 -0.01 -0.02 -0.04 1.99 1.69 2byiA1 GLU 75 HG2 -0.01 0.05 -0.06 -0.04 2.34 2.28 2byiA1 GLU 75 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 2byiA1 LEU 76 H -0.04 0.15 0.18 -0.55 8.37 8.11 2byiA1 LEU 76 HA -0.20 0.15 0.77 -0.75 4.35 4.32 2byiA1 LEU 76 HB2 0.09 -0.03 0.22 -0.04 1.64 1.89 2byiA1 LEU 76 HB3 -0.25 -0.06 0.04 -0.04 1.64 1.33 2byiA1 LEU 76 HG -0.04 0.09 0.06 -0.04 1.64 1.71 2byiA1 LEU 76 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2byiA1 LEU 76 HD23 -0.12 0.02 -0.16 -0.04 0.89 0.59 2byiA1 HIS 77 H -0.16 0.21 0.21 -0.55 8.41 8.12 2byiA1 HIS 77 HA 0.06 0.16 0.62 -0.75 4.63 4.72 2byiA1 HIS 77 HB2 0.05 0.10 0.08 -0.04 3.26 3.45 2byiA1 HIS 77 HB3 0.05 0.06 -0.36 -0.04 3.20 2.91 2byiA1 HIS 77 HD2 0.01 -0.06 -0.60 -0.04 6.97 6.28 2byiA1 HIS 77 HE1 0.04 -0.02 -0.11 -0.04 7.75 7.61 2byiA1 ILE 78 H 0.13 0.64 0.32 -0.55 8.25 8.78 2byiA1 ILE 78 HA 0.10 0.33 1.09 -0.75 4.18 4.94 2byiA1 ILE 78 HB 0.05 0.02 0.12 -0.04 1.89 2.04 2byiA1 ILE 78 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.38 2byiA1 ILE 78 HG13 0.06 -0.09 -0.48 -0.04 1.21 0.66 2byiA1 ILE 78 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.73 2byiA1 ILE 78 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 2byiA1 ASN 79 H 0.05 0.66 0.41 -0.55 8.53 9.11 2byiA1 ASN 79 HA 0.08 0.24 1.10 -0.75 4.76 5.43 2byiA1 ASN 79 HB2 0.05 -0.06 0.10 -0.04 2.88 2.92 2byiA1 ASN 79 HB3 0.29 0.04 0.02 -0.04 2.79 3.09 2byiA1 ASN 79 HD21 -0.15 0.01 -0.13 -0.04 7.03 6.71 2byiA1 ASN 79 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.56 2byiA1 LEU 80 H 0.11 0.74 0.47 -0.55 8.37 9.14 2byiA1 LEU 80 HA 0.06 0.24 1.07 -0.75 4.35 4.96 2byiA1 LEU 80 HB2 0.03 -0.08 0.19 -0.04 1.64 1.74 2byiA1 LEU 80 HB3 0.05 0.00 0.05 -0.04 1.64 1.69 2byiA1 LEU 80 HG 0.01 0.00 -0.19 -0.04 1.64 1.43 2byiA1 LEU 80 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2byiA1 LEU 80 HD23 0.02 0.03 -0.11 -0.04 0.89 0.78 2byiA1 ILE 81 H 0.06 0.70 0.30 -0.55 8.25 8.76 2byiA1 ILE 81 HA 0.12 0.30 1.13 -0.75 4.18 4.97 2byiA1 ILE 81 HB 0.01 -0.07 0.16 -0.04 1.89 1.94 2byiA1 ILE 81 HG12 -0.02 0.02 -0.12 -0.04 1.49 1.32 2byiA1 ILE 81 HG13 0.11 -0.13 -0.77 -0.04 1.21 0.38 2byiA1 ILE 81 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 2byiA1 ILE 81 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 2byiA1 PRO 82 HA 0.04 0.19 0.96 -0.51 4.44 5.12 2byiA1 PRO 82 HB2 0.04 0.02 0.08 -0.04 2.28 2.39 2byiA1 PRO 82 HB3 0.06 0.05 0.16 -0.04 2.02 2.24 2byiA1 PRO 82 HG2 0.05 -0.05 0.21 -0.04 2.03 2.20 2byiA1 PRO 82 HG3 0.05 -0.02 -0.01 -0.04 2.03 2.01 2byiA1 PRO 82 HD2 0.08 0.48 0.34 -0.04 3.68 4.55 2byiA1 PRO 82 HD3 0.06 0.02 -0.07 -0.04 3.65 3.62 2byiA1 ASN 83 H 0.02 0.78 0.32 -0.55 8.53 9.10 2byiA1 ASN 83 HA 0.02 0.12 0.89 -0.75 4.76 5.04 2byiA1 ASN 83 HB2 0.01 0.14 -0.08 -0.04 2.88 2.91 2byiA1 ASN 83 HB3 -0.00 -0.00 0.20 -0.04 2.79 2.94 2byiA1 ASN 83 HD21 0.01 0.02 0.00 -0.04 7.03 7.03 2byiA1 ASN 83 HD22 0.00 0.09 -0.01 -0.04 7.74 7.78 2byiA1 LYS 84 H 0.02 0.23 0.10 -0.55 8.42 8.22 2byiA1 LYS 84 HA 0.02 0.11 0.49 -0.75 4.32 4.19 2byiA1 LYS 84 HB2 0.02 -0.00 0.11 -0.04 1.87 1.96 2byiA1 LYS 84 HB3 0.01 0.05 0.04 -0.04 1.79 1.86 2byiA1 LYS 84 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 2byiA1 LYS 84 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2byiA1 LYS 84 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2byiA1 LYS 84 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2byiA1 LYS 84 HE2 0.01 0.00 -0.18 -0.04 2.99 2.78 2byiA1 LYS 84 HE3 0.02 0.06 0.02 -0.04 2.99 3.04 2byiA1 GLN 85 H 0.02 0.04 -0.12 -0.55 8.47 7.86 2byiA1 GLN 85 HA 0.02 0.18 0.49 -0.75 4.36 4.29 2byiA1 GLN 85 HB2 0.02 0.07 -0.01 -0.04 2.15 2.19 2byiA1 GLN 85 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 2byiA1 GLN 85 HG2 0.02 -0.11 0.07 -0.04 2.40 2.33 2byiA1 GLN 85 HG3 0.01 0.07 0.02 -0.04 2.39 2.45 2byiA1 GLN 85 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 2byiA1 GLN 85 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 2byiA1 ASP 86 H 0.02 0.00 -0.16 -0.55 8.40 7.71 2byiA1 ASP 86 HA 0.04 0.15 0.43 -0.75 4.63 4.49 2byiA1 ASP 86 HB2 0.01 -0.06 0.05 -0.04 2.71 2.67 2byiA1 ASP 86 HB3 0.03 0.04 -0.06 -0.04 2.70 2.67 2byiA1 ARG 87 H 0.02 0.09 -0.43 -0.55 8.46 7.59 2byiA1 ARG 87 HA 0.02 0.01 0.31 -0.75 4.34 3.92 2byiA1 ARG 87 HB2 0.03 0.03 -0.16 -0.04 1.90 1.76 2byiA1 ARG 87 HB3 0.05 0.08 0.27 -0.04 1.80 2.16 2byiA1 ARG 87 HG2 0.02 -0.09 0.04 -0.04 1.67 1.61 2byiA1 ARG 87 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2byiA1 ARG 87 HD2 0.04 0.32 0.05 -0.04 3.22 3.59 2byiA1 ARG 87 HD3 0.03 -0.05 -0.23 -0.04 3.22 2.92 2byiA1 THR 88 H -0.01 0.21 0.04 -0.55 8.28 7.98 2byiA1 THR 88 HA -0.09 0.42 1.17 -0.75 4.39 5.14 2byiA1 THR 88 HB -0.18 -0.01 -0.11 -0.04 4.32 3.98 2byiA1 THR 88 HG23 -0.29 0.03 -0.24 -0.04 1.22 0.68 2byiA1 LEU 89 H -0.06 0.56 0.30 -0.55 8.37 8.62 2byiA1 LEU 89 HA 0.03 0.17 0.90 -0.75 4.35 4.69 2byiA1 LEU 89 HB2 0.08 0.04 -0.05 -0.04 1.64 1.67 2byiA1 LEU 89 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 2byiA1 LEU 89 HG 0.09 -0.03 -0.31 -0.04 1.64 1.35 2byiA1 LEU 89 HD13 0.08 0.01 -0.10 -0.04 0.93 0.87 2byiA1 LEU 89 HD23 0.26 0.04 -0.05 -0.04 0.89 1.10 2byiA1 THR 90 H 0.02 0.46 0.17 -0.55 8.28 8.38 2byiA1 THR 90 HA -0.00 0.32 1.06 -0.75 4.39 5.01 2byiA1 THR 90 HB 0.00 0.04 0.17 -0.04 4.32 4.49 2byiA1 THR 90 HG23 0.00 -0.00 -0.21 -0.04 1.22 0.96 2byiA1 ILE 91 H 0.02 0.71 0.43 -0.55 8.25 8.86 2byiA1 ILE 91 HA 0.03 0.28 1.11 -0.75 4.18 4.85 2byiA1 ILE 91 HB 0.02 -0.06 0.18 -0.04 1.89 2.00 2byiA1 ILE 91 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 2byiA1 ILE 91 HG13 0.04 0.04 -0.22 -0.04 1.21 1.02 2byiA1 ILE 91 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 2byiA1 ILE 91 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 2byiA1 VAL 92 H 0.03 0.72 0.41 -0.55 8.24 8.85 2byiA1 VAL 92 HA 0.02 0.23 1.14 -0.75 4.13 4.77 2byiA1 VAL 92 HB 0.03 -0.06 0.14 -0.04 2.12 2.19 2byiA1 VAL 92 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 2byiA1 VAL 92 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.73 2byiA1 ASP 93 H 0.01 0.68 0.48 -0.55 8.40 9.03 2byiA1 ASP 93 HA 0.08 0.36 1.02 -0.75 4.63 5.33 2byiA1 ASP 93 HB2 -0.05 0.03 0.19 -0.04 2.71 2.85 2byiA1 ASP 93 HB3 -0.01 0.00 0.05 -0.04 2.70 2.71 2byiA1 THR 94 H -0.04 0.35 0.28 -0.55 8.28 8.32 2byiA1 THR 94 HA -0.06 0.37 1.07 -0.75 4.39 5.02 2byiA1 THR 94 HB -0.15 0.11 0.23 -0.04 4.32 4.48 2byiA1 THR 94 HG23 -0.11 -0.02 -0.05 -0.04 1.22 0.99 2byiA1 GLY 95 H -0.08 -0.07 -0.33 -0.55 8.43 7.41 2byiA1 GLY 95 HA2 -0.14 0.15 0.27 -0.51 4.01 3.78 2byiA1 GLY 95 HA3 -0.10 -0.12 0.09 -0.51 4.01 3.36 2byiA1 ILE 96 H -0.07 0.34 0.18 -0.55 8.25 8.15 2byiA1 ILE 96 HA -0.13 0.14 0.38 -0.75 4.18 3.81 2byiA1 ILE 96 HB -0.05 -0.04 0.14 -0.04 1.89 1.90 2byiA1 ILE 96 HG12 -0.09 -0.01 0.00 -0.04 1.49 1.35 2byiA1 ILE 96 HG13 -0.20 0.03 0.11 -0.04 1.21 1.12 2byiA1 ILE 96 HG23 0.01 0.04 0.04 -0.04 0.93 0.98 2byiA1 ILE 96 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.75 2byiA1 GLY 97 H -0.04 -0.10 -0.35 -0.55 8.43 7.39 2byiA1 GLY 97 HA2 -0.00 -0.03 0.08 -0.51 4.01 3.55 2byiA1 GLY 97 HA3 0.02 0.34 0.36 -0.51 4.01 4.21 2byiA1 MET 98 H 0.08 0.19 -0.06 -0.55 8.47 8.13 2byiA1 MET 98 HA 0.05 0.16 0.83 -0.75 4.52 4.81 2byiA1 MET 98 HB2 -0.03 -0.01 -0.06 -0.04 2.15 2.01 2byiA1 MET 98 HB3 -0.07 -0.02 -0.11 -0.04 2.03 1.79 2byiA1 MET 98 HG2 -0.07 0.05 -0.16 -0.04 2.63 2.41 2byiA1 MET 98 HG3 -0.06 -0.06 -0.49 -0.04 2.56 1.91 2byiA1 MET 98 HE3 -0.21 -0.00 -0.16 -0.04 2.10 1.69 2byiA1 THR 99 H -0.14 0.13 0.07 -0.55 8.28 7.80 2byiA1 THR 99 HA 0.02 0.24 0.66 -0.75 4.39 4.55 2byiA1 THR 99 HB -0.11 -0.02 0.18 -0.04 4.32 4.32 2byiA1 THR 99 HG23 -0.44 0.07 0.03 -0.04 1.22 0.84 2byiA1 LYS 100 H -0.24 0.22 0.14 -0.55 8.42 7.99 2byiA1 LYS 100 HA -0.61 0.13 0.39 -0.75 4.32 3.48 2byiA1 LYS 100 HB2 -1.28 0.07 0.11 -0.04 1.87 0.74 2byiA1 LYS 100 HB3 -0.30 -0.03 0.12 -0.04 1.79 1.54 2byiA1 LYS 100 HG2 -0.21 -0.01 -0.18 -0.04 1.46 1.01 2byiA1 LYS 100 HG3 -0.51 0.02 -0.03 -0.04 1.46 0.90 2byiA1 LYS 100 HD2 -0.08 0.02 -0.05 -0.04 1.69 1.54 2byiA1 LYS 100 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.54 2byiA1 LYS 100 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2byiA1 LYS 100 HE3 0.06 0.01 -0.09 -0.04 2.99 2.93 2byiA1 ALA 101 H -0.15 0.11 -0.12 -0.55 8.40 7.70 2byiA1 ALA 101 HA -0.10 0.09 0.33 -0.75 4.34 3.90 2byiA1 ALA 101 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 2byiA1 ASP 102 H -0.12 0.00 -0.39 -0.55 8.40 7.35 2byiA1 ASP 102 HA -0.09 0.07 0.45 -0.75 4.63 4.30 2byiA1 ASP 102 HB2 -0.09 0.09 0.08 -0.04 2.71 2.75 2byiA1 ASP 102 HB3 -0.09 0.06 -0.05 -0.04 2.70 2.57 2byiA1 LEU 103 H -0.12 0.57 -0.21 -0.55 8.37 8.06 2byiA1 LEU 103 HA -0.20 0.01 0.37 -0.75 4.35 3.77 2byiA1 LEU 103 HB2 -0.10 0.14 0.12 -0.04 1.64 1.76 2byiA1 LEU 103 HB3 0.07 0.01 -0.17 -0.04 1.64 1.51 2byiA1 LEU 103 HG -0.04 0.03 -0.11 -0.04 1.64 1.48 2byiA1 LEU 103 HD13 0.14 0.00 -0.14 -0.04 0.93 0.89 2byiA1 LEU 103 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 2byiA1 ILE 104 H -0.11 0.52 -0.14 -0.55 8.25 7.97 2byiA1 ILE 104 HA 0.01 0.08 0.21 -0.75 4.18 3.73 2byiA1 ILE 104 HB -0.17 0.01 0.06 -0.04 1.89 1.76 2byiA1 ILE 104 HG12 -0.88 0.00 -0.08 -0.04 1.49 0.49 2byiA1 ILE 104 HG13 -0.18 0.01 -0.02 -0.04 1.21 0.98 2byiA1 ILE 104 HG23 -0.45 -0.01 -0.16 -0.04 0.93 0.27 2byiA1 ILE 104 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.59 2byiA1 ASN 105 H -0.07 0.53 -0.14 -0.55 8.53 8.29 2byiA1 ASN 105 HA 0.00 -0.04 0.47 -0.75 4.76 4.44 2byiA1 ASN 105 HB2 -0.05 0.12 0.16 -0.04 2.88 3.07 2byiA1 ASN 105 HB3 -0.02 -0.03 -0.03 -0.04 2.79 2.67 2byiA1 ASN 105 HD21 -0.03 -0.05 -0.02 -0.04 7.03 6.89 2byiA1 ASN 105 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.56 2byiA1 ASN 106 H -0.09 0.71 -0.07 -0.55 8.53 8.53 2byiA1 ASN 106 HA -0.04 0.08 0.42 -0.75 4.76 4.46 2byiA1 ASN 106 HB2 -0.16 0.18 0.06 -0.04 2.88 2.93 2byiA1 ASN 106 HB3 -0.13 -0.06 0.04 -0.04 2.79 2.60 2byiA1 ASN 106 HD21 -0.06 -0.03 -0.00 -0.04 7.03 6.90 2byiA1 ASN 106 HD22 -0.09 -0.00 -0.02 -0.04 7.74 7.59 2byiA1 LEU 107 H -0.18 0.53 -0.23 -0.55 8.37 7.93 2byiA1 LEU 107 HA -0.26 0.14 0.86 -0.75 4.35 4.33 2byiA1 LEU 107 HB2 -0.74 0.16 0.13 -0.04 1.64 1.15 2byiA1 LEU 107 HB3 -1.08 -0.06 0.13 -0.04 1.64 0.59 2byiA1 LEU 107 HG -0.68 -0.02 -0.14 -0.04 1.64 0.76 2byiA1 LEU 107 HD13 -1.53 -0.01 -0.07 -0.04 0.93 -0.72 2byiA1 LEU 107 HD23 -1.25 0.04 -0.10 -0.04 0.89 -0.47 2byiA1 GLY 108 H 0.12 0.20 -0.37 -0.55 8.43 7.84 2byiA1 GLY 108 HA2 0.57 -0.07 0.07 -0.51 4.01 4.07 2byiA1 GLY 108 HA3 0.37 0.25 0.87 -0.51 4.01 4.99 2byiA1 THR 109 H 0.18 0.48 0.15 -0.55 8.28 8.54 2byiA1 THR 109 HA 0.21 0.10 0.85 -0.75 4.39 4.80 2byiA1 THR 109 HB 0.11 -0.06 0.05 -0.04 4.32 4.38 2byiA1 THR 109 HG23 0.18 0.06 -0.06 -0.04 1.22 1.36 2byiA1 ILE 110 H 0.09 0.41 0.18 -0.55 8.25 8.38 2byiA1 ILE 110 HA 0.06 0.06 0.81 -0.75 4.18 4.36 2byiA1 ILE 110 HB 0.04 0.09 0.11 -0.04 1.89 2.09 2byiA1 ILE 110 HG12 0.02 -0.03 0.12 -0.04 1.49 1.57 2byiA1 ILE 110 HG13 0.02 -0.01 0.02 -0.04 1.21 1.19 2byiA1 ILE 110 HG23 0.03 0.05 -0.00 -0.04 0.93 0.97 2byiA1 ILE 110 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.73 2byiA1 ALA 111 H 0.06 0.11 0.17 -0.55 8.40 8.20 2byiA1 ALA 111 HA 0.06 -0.06 0.42 -0.75 4.34 4.01 2byiA1 ALA 111 HB3 0.04 0.01 0.05 -0.04 1.41 1.48 2byiA1 LYS 112 H 0.06 0.06 0.16 -0.55 8.42 8.15 2byiA1 LYS 112 HA 0.05 0.24 0.94 -0.75 4.32 4.80 2byiA1 LYS 112 HB2 0.08 -0.08 0.12 -0.04 1.87 1.95 2byiA1 LYS 112 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 2byiA1 LYS 112 HG2 0.09 0.16 -0.23 -0.04 1.46 1.44 2byiA1 LYS 112 HG3 0.12 0.02 0.01 -0.04 1.46 1.58 2byiA1 LYS 112 HD2 0.05 0.10 0.08 -0.04 1.69 1.88 2byiA1 LYS 112 HD3 0.05 -0.13 0.13 -0.04 1.68 1.68 2byiA1 LYS 112 HE2 0.05 0.09 -0.10 -0.04 2.99 2.99 2byiA1 LYS 112 HE3 0.02 -0.02 0.02 -0.04 2.99 2.98 2byiA1 SER 113 H 0.04 0.26 0.13 -0.55 8.46 8.34 2byiA1 SER 113 HA 0.04 0.06 0.31 -0.75 4.49 4.16 2byiA1 SER 113 HB2 0.03 0.00 0.11 -0.04 3.95 4.04 2byiA1 SER 113 HB3 0.03 0.03 0.03 -0.04 3.93 3.98 2byiA1 GLY 114 H 0.08 0.11 -0.34 -0.55 8.43 7.73 2byiA1 GLY 114 HA2 0.17 0.12 0.66 -0.51 4.01 4.45 2byiA1 GLY 114 HA3 0.18 0.34 0.34 -0.51 4.01 4.35 2byiA1 THR 115 H 0.10 0.41 -0.21 -0.55 8.28 8.03 2byiA1 THR 115 HA 0.13 0.08 0.24 -0.75 4.39 4.09 2byiA1 THR 115 HB 0.05 -0.01 0.05 -0.04 4.32 4.37 2byiA1 THR 115 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.95 2byiA1 LYS 116 H 0.08 0.19 -0.14 -0.55 8.42 7.99 2byiA1 LYS 116 HA 0.03 0.10 0.34 -0.75 4.32 4.03 2byiA1 LYS 116 HB2 0.06 0.03 0.07 -0.04 1.87 1.99 2byiA1 LYS 116 HB3 0.04 0.06 -0.05 -0.04 1.79 1.80 2byiA1 LYS 116 HG2 0.02 0.04 0.00 -0.04 1.46 1.48 2byiA1 LYS 116 HG3 0.03 -0.09 0.00 -0.04 1.46 1.36 2byiA1 LYS 116 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 2byiA1 LYS 116 HD3 0.03 0.05 -0.01 -0.04 1.68 1.70 2byiA1 LYS 116 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2byiA1 LYS 116 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.91 2byiA1 ALA 117 H 0.14 0.14 -0.16 -0.55 8.40 7.97 2byiA1 ALA 117 HA 0.12 0.06 0.45 -0.75 4.34 4.22 2byiA1 ALA 117 HB3 0.35 0.04 0.06 -0.04 1.41 1.82 2byiA1 PHE 118 H 0.20 0.53 -0.27 -0.55 8.34 8.25 2byiA1 PHE 118 HA -1.00 0.03 0.42 -0.75 4.62 3.31 2byiA1 PHE 118 HB2 -0.54 0.03 0.03 -0.04 3.15 2.63 2byiA1 PHE 118 HB3 -0.20 0.07 0.06 -0.04 3.06 2.95 2byiA1 PHE 118 HD2 -0.89 0.01 -0.12 -0.04 7.28 6.25 2byiA1 PHE 118 HE2 -0.20 0.02 -0.17 -0.04 7.38 6.99 2byiA1 PHE 118 HZ -0.19 0.05 -0.05 -0.04 7.32 7.09 2byiA1 MET 119 H -0.06 0.58 -0.03 -0.55 8.47 8.41 2byiA1 MET 119 HA -0.33 0.03 0.41 -0.75 4.52 3.88 2byiA1 MET 119 HB2 -0.06 0.04 0.11 -0.04 2.15 2.21 2byiA1 MET 119 HB3 -0.09 -0.00 0.01 -0.04 2.03 1.91 2byiA1 MET 119 HG2 -0.09 -0.02 0.01 -0.04 2.63 2.49 2byiA1 MET 119 HG3 -0.02 0.22 0.09 -0.04 2.56 2.81 2byiA1 MET 119 HE3 -0.01 -0.03 -0.10 -0.04 2.10 1.92 2byiA1 GLU 120 H -0.07 0.53 -0.26 -0.55 8.60 8.26 2byiA1 GLU 120 HA -0.06 0.04 0.45 -0.75 4.29 3.97 2byiA1 GLU 120 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.09 2byiA1 GLU 120 HB3 0.00 0.08 0.19 -0.04 1.99 2.22 2byiA1 GLU 120 HG2 0.01 0.02 -0.23 -0.04 2.34 2.10 2byiA1 GLU 120 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2byiA1 ALA 121 H -0.11 0.70 -0.01 -0.55 8.40 8.42 2byiA1 ALA 121 HA -0.03 0.02 0.37 -0.75 4.34 3.94 2byiA1 ALA 121 HB3 -0.10 0.00 0.08 -0.04 1.41 1.35 2byiA1 LEU 122 H -0.42 0.58 -0.28 -0.55 8.37 7.70 2byiA1 LEU 122 HA -0.20 0.05 0.32 -0.75 4.35 3.77 2byiA1 LEU 122 HB2 -0.71 0.20 0.11 -0.04 1.64 1.19 2byiA1 LEU 122 HB3 -0.24 0.05 -0.04 -0.04 1.64 1.37 2byiA1 LEU 122 HG -0.06 0.03 -0.07 -0.04 1.64 1.50 2byiA1 LEU 122 HD13 -0.52 0.00 -0.21 -0.04 0.93 0.16 2byiA1 LEU 122 HD23 -0.62 -0.02 -0.13 -0.04 0.89 0.08 2byiA1 GLN 123 H -0.14 0.57 -0.11 -0.55 8.47 8.25 2byiA1 GLN 123 HA -0.04 0.05 0.52 -0.75 4.36 4.13 2byiA1 GLN 123 HB2 -0.06 0.10 0.17 -0.04 2.15 2.31 2byiA1 GLN 123 HB3 -0.04 -0.07 0.12 -0.04 2.02 2.00 2byiA1 GLN 123 HG2 -0.04 -0.03 0.04 -0.04 2.40 2.33 2byiA1 GLN 123 HG3 -0.08 0.02 0.06 -0.04 2.39 2.36 2byiA1 GLN 123 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.82 2byiA1 GLN 123 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 2byiA1 ALA 124 H -0.06 0.28 -0.62 -0.55 8.40 7.46 2byiA1 ALA 124 HA -0.01 0.13 0.83 -0.75 4.34 4.53 2byiA1 ALA 124 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 2byiA1 GLY 125 H -0.02 0.45 -0.22 -0.55 8.43 8.09 2byiA1 GLY 125 HA2 0.02 0.03 0.27 -0.51 4.01 3.83 2byiA1 GLY 125 HA3 0.02 0.09 0.64 -0.51 4.01 4.25 2byiA1 ALA 126 H -0.02 0.47 0.02 -0.55 8.40 8.33 2byiA1 ALA 126 HA 0.04 -0.00 0.46 -0.75 4.34 4.09 2byiA1 ALA 126 HB3 0.00 -0.02 -0.17 -0.04 1.41 1.18 2byiA1 ASP 127 H 0.07 0.07 0.15 -0.55 8.40 8.14 2byiA1 ASP 127 HA 0.07 0.15 0.49 -0.75 4.63 4.59 2byiA1 ASP 127 HB2 0.06 0.11 0.14 -0.04 2.71 2.99 2byiA1 ASP 127 HB3 0.07 -0.08 0.09 -0.04 2.70 2.73 2byiA1 ILE 128 H 0.03 0.24 0.16 -0.55 8.25 8.14 2byiA1 ILE 128 HA 0.02 0.11 0.34 -0.75 4.18 3.90 2byiA1 ILE 128 HB -0.42 0.11 0.11 -0.04 1.89 1.65 2byiA1 ILE 128 HG12 -0.40 0.07 -0.02 -0.04 1.49 1.10 2byiA1 ILE 128 HG13 -0.13 -0.11 -0.02 -0.04 1.21 0.90 2byiA1 ILE 128 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.73 2byiA1 ILE 128 HD13 -0.51 0.02 -0.03 -0.04 0.88 0.32 2byiA1 SER 129 H 0.02 0.07 -0.37 -0.55 8.46 7.63 2byiA1 SER 129 HA -0.05 0.04 0.32 -0.75 4.49 4.06 2byiA1 SER 129 HB2 -0.02 0.01 0.07 -0.04 3.95 3.98 2byiA1 SER 129 HB3 0.03 0.01 -0.02 -0.04 3.93 3.91 2byiA1 MET 130 H 0.11 0.52 -0.44 -0.55 8.47 8.12 2byiA1 MET 130 HA 0.10 0.05 0.40 -0.75 4.52 4.31 2byiA1 MET 130 HB2 0.34 0.15 -0.04 -0.04 2.15 2.56 2byiA1 MET 130 HB3 0.44 -0.05 0.01 -0.04 2.03 2.40 2byiA1 MET 130 HG2 0.14 -0.02 0.01 -0.04 2.63 2.72 2byiA1 MET 130 HG3 0.21 0.01 -0.00 -0.04 2.56 2.73 2byiA1 MET 130 HE3 0.17 -0.01 -0.00 -0.04 2.10 2.22 2byiA1 ILE 131 H -0.09 0.60 -0.40 -0.55 8.25 7.80 2byiA1 ILE 131 HA -1.42 0.01 0.12 -0.75 4.18 2.14 2byiA1 ILE 131 HB -0.23 0.16 0.04 -0.04 1.89 1.83 2byiA1 ILE 131 HG12 -0.19 -0.17 -0.58 -0.04 1.49 0.50 2byiA1 ILE 131 HG13 -0.66 -0.03 -0.15 -0.04 1.21 0.34 2byiA1 ILE 131 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.73 2byiA1 ILE 131 HD13 0.06 0.02 -0.14 -0.04 0.88 0.78 2byiA1 GLY 132 H -0.10 0.31 -0.29 -0.55 8.43 7.81 2byiA1 GLY 132 HA2 -0.06 -0.10 0.37 -0.51 4.01 3.71 2byiA1 GLY 132 HA3 -0.05 0.12 0.25 -0.51 4.01 3.83 2byiA1 GLN 133 H -0.01 0.31 -0.15 -0.55 8.47 8.08 2byiA1 GLN 133 HA -0.06 0.07 0.43 -0.75 4.36 4.05 2byiA1 GLN 133 HB2 0.03 0.14 0.12 -0.04 2.15 2.40 2byiA1 GLN 133 HB3 -0.14 0.00 0.02 -0.04 2.02 1.86 2byiA1 GLN 133 HG2 -0.04 0.02 0.03 -0.04 2.40 2.37 2byiA1 GLN 133 HG3 -0.01 -0.06 0.00 -0.04 2.39 2.28 2byiA1 GLN 133 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 2byiA1 GLN 133 HE22 -0.05 0.00 0.00 -0.04 7.69 7.60 2byiA1 PHE 134 H 0.12 0.30 -0.40 -0.55 8.34 7.81 2byiA1 PHE 134 HA -0.05 0.16 0.71 -0.75 4.62 4.69 2byiA1 PHE 134 HB2 -0.45 0.06 -0.02 -0.04 3.15 2.70 2byiA1 PHE 134 HB3 -0.05 -0.05 0.06 -0.04 3.06 2.98 2byiA1 PHE 134 HD2 -0.02 0.14 -0.08 -0.04 7.28 7.28 2byiA1 PHE 134 HE2 0.12 -0.03 -0.18 -0.04 7.38 7.25 2byiA1 PHE 134 HZ 0.12 0.02 -0.10 -0.04 7.32 7.32 2byiA1 GLY 135 H -0.01 0.46 -0.44 -0.55 8.43 7.89 2byiA1 GLY 135 HA2 -0.00 0.10 0.29 -0.51 4.01 3.89 2byiA1 GLY 135 HA3 0.02 0.04 0.37 -0.51 4.01 3.92 2byiA1 VAL 136 H -0.02 0.34 -0.22 -0.55 8.24 7.79 2byiA1 VAL 136 HA 0.16 0.23 0.85 -0.75 4.13 4.61 2byiA1 VAL 136 HB 0.25 -0.05 0.12 -0.04 2.12 2.40 2byiA1 VAL 136 HG13 0.13 0.01 -0.20 -0.04 0.97 0.87 2byiA1 VAL 136 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.68 2byiA1 GLY 137 H 0.00 0.23 -0.14 -0.55 8.43 7.97 2byiA1 GLY 137 HA2 -0.05 0.04 0.07 -0.51 4.01 3.55 2byiA1 GLY 137 HA3 -0.03 0.08 0.16 -0.51 4.01 3.71 2byiA1 PHE 138 H 0.06 0.14 -0.36 -0.55 8.34 7.62 2byiA1 PHE 138 HA -0.18 0.07 0.34 -0.75 4.62 4.09 2byiA1 PHE 138 HB2 -0.30 0.03 0.01 -0.04 3.15 2.85 2byiA1 PHE 138 HB3 -0.56 0.02 -0.01 -0.04 3.06 2.46 2byiA1 PHE 138 HD2 -0.96 -0.01 -0.11 -0.04 7.28 6.16 2byiA1 PHE 138 HE2 -0.27 0.02 -0.11 -0.04 7.38 6.98 2byiA1 PHE 138 HZ -0.78 0.01 -0.13 -0.04 7.32 6.37 2byiA1 TYR 139 H -0.02 0.36 -0.31 -0.55 8.29 7.77 2byiA1 TYR 139 HA -0.13 0.07 0.26 -0.75 4.56 4.00 2byiA1 TYR 139 HB2 0.01 0.12 0.02 -0.04 3.06 3.17 2byiA1 TYR 139 HB3 -0.01 0.00 0.02 -0.04 2.98 2.96 2byiA1 TYR 139 HD2 0.03 0.08 -0.00 -0.04 7.15 7.21 2byiA1 TYR 139 HE2 0.18 0.04 -0.07 -0.04 6.85 6.96 2byiA1 SER 140 H -0.04 0.36 -0.49 -0.55 8.46 7.74 2byiA1 SER 140 HA -0.01 0.07 0.34 -0.75 4.49 4.15 2byiA1 SER 140 HB2 -0.02 -0.06 0.03 -0.04 3.95 3.87 2byiA1 SER 140 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 2byiA1 ALA 141 H -0.28 0.55 -0.33 -0.55 8.40 7.80 2byiA1 ALA 141 HA -0.22 -0.01 0.39 -0.75 4.34 3.75 2byiA1 ALA 141 HB3 -0.52 0.01 0.03 -0.04 1.41 0.89 2byiA1 TYR 142 H 0.00 0.51 -0.32 -0.55 8.29 7.93 2byiA1 TYR 142 HA -0.06 0.21 0.41 -0.75 4.56 4.36 2byiA1 TYR 142 HB2 -0.02 0.12 0.08 -0.04 3.06 3.20 2byiA1 TYR 142 HB3 -0.00 0.04 0.08 -0.04 2.98 3.06 2byiA1 TYR 142 HD2 -0.02 0.13 -0.02 -0.04 7.15 7.19 2byiA1 TYR 142 HE2 0.10 0.03 -0.18 -0.04 6.85 6.76 2byiA1 LEU 143 H -0.06 0.41 -0.47 -0.55 8.37 7.70 2byiA1 LEU 143 HA 0.03 0.20 0.55 -0.75 4.35 4.38 2byiA1 LEU 143 HB2 -0.07 0.08 0.13 -0.04 1.64 1.74 2byiA1 LEU 143 HB3 -0.02 -0.11 0.07 -0.04 1.64 1.54 2byiA1 LEU 143 HG -0.03 -0.04 0.06 -0.04 1.64 1.59 2byiA1 LEU 143 HD13 -0.05 -0.04 0.04 -0.04 0.93 0.84 2byiA1 LEU 143 HD23 -0.08 0.03 0.03 -0.04 0.89 0.83 2byiA1 VAL 144 H -0.26 0.35 -0.12 -0.55 8.24 7.66 2byiA1 VAL 144 HA -0.10 0.22 0.98 -0.75 4.13 4.47 2byiA1 VAL 144 HB -0.32 -0.05 0.06 -0.04 2.12 1.77 2byiA1 VAL 144 HG13 -0.40 -0.02 -0.19 -0.04 0.97 0.32 2byiA1 VAL 144 HG23 -1.29 0.01 -0.07 -0.04 0.95 -0.44 2byiA1 ALA 145 H -0.24 0.38 0.19 -0.55 8.40 8.18 2byiA1 ALA 145 HA -0.10 0.10 0.86 -0.75 4.34 4.45 2byiA1 ALA 145 HB3 -0.28 0.01 -0.10 -0.04 1.41 1.00 2byiA1 GLU 146 H 0.03 0.49 0.26 -0.55 8.60 8.83 2byiA1 GLU 146 HA 0.11 0.15 0.66 -0.75 4.29 4.46 2byiA1 GLU 146 HB2 0.07 -0.01 0.09 -0.04 2.09 2.19 2byiA1 GLU 146 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 2byiA1 GLU 146 HG2 0.07 0.24 0.01 -0.04 2.34 2.62 2byiA1 GLU 146 HG3 0.05 -0.03 -0.13 -0.04 2.34 2.20 2byiA1 LYS 147 H 0.08 0.31 0.14 -0.55 8.42 8.39 2byiA1 LYS 147 HA 0.22 0.25 0.85 -0.75 4.32 4.89 2byiA1 LYS 147 HB2 0.03 0.05 -0.11 -0.04 1.87 1.80 2byiA1 LYS 147 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.71 2byiA1 LYS 147 HG2 0.08 -0.03 -0.29 -0.04 1.46 1.19 2byiA1 LYS 147 HG3 0.10 0.02 -0.19 -0.04 1.46 1.35 2byiA1 LYS 147 HD2 -0.05 -0.03 -0.13 -0.04 1.69 1.44 2byiA1 LYS 147 HD3 -0.06 0.01 -0.08 -0.04 1.68 1.51 2byiA1 LYS 147 HE2 -0.49 0.01 -0.07 -0.04 2.99 2.39 2byiA1 LYS 147 HE3 -0.68 -0.02 -0.12 -0.04 2.99 2.13 2byiA1 VAL 148 H 0.30 0.62 0.31 -0.55 8.24 8.92 2byiA1 VAL 148 HA 0.16 0.29 1.06 -0.75 4.13 4.88 2byiA1 VAL 148 HB 0.46 -0.03 0.07 -0.04 2.12 2.58 2byiA1 VAL 148 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.87 2byiA1 VAL 148 HG23 -0.57 -0.00 -0.24 -0.04 0.95 0.10 2byiA1 THR 149 H 0.24 0.61 0.35 -0.55 8.28 8.94 2byiA1 THR 149 HA 0.42 0.29 1.08 -0.75 4.39 5.42 2byiA1 THR 149 HB 0.21 -0.07 0.20 -0.04 4.32 4.62 2byiA1 THR 149 HG23 0.19 0.01 -0.08 -0.04 1.22 1.30 2byiA1 VAL 150 H 0.49 0.67 0.30 -0.55 8.24 9.15 2byiA1 VAL 150 HA 0.09 0.28 1.09 -0.75 4.13 4.84 2byiA1 VAL 150 HB -0.07 -0.06 0.14 -0.04 2.12 2.10 2byiA1 VAL 150 HG13 -0.16 -0.00 -0.17 -0.04 0.97 0.60 2byiA1 VAL 150 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.59 2byiA1 ILE 151 H 0.07 0.73 0.37 -0.55 8.25 8.87 2byiA1 ILE 151 HA 0.12 0.31 1.08 -0.75 4.18 4.93 2byiA1 ILE 151 HB 0.05 -0.07 0.16 -0.04 1.89 1.99 2byiA1 ILE 151 HG12 0.09 -0.00 -0.06 -0.04 1.49 1.47 2byiA1 ILE 151 HG13 0.06 0.00 -0.05 -0.04 1.21 1.18 2byiA1 ILE 151 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 2byiA1 ILE 151 HD13 0.11 0.00 -0.11 -0.04 0.88 0.84 2byiA1 THR 152 H 0.10 0.59 0.41 -0.55 8.28 8.84 2byiA1 THR 152 HA 0.03 0.27 1.04 -0.75 4.39 4.98 2byiA1 THR 152 HB 0.01 -0.02 -0.32 -0.04 4.32 3.95 2byiA1 THR 152 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 2byiA1 LYS 153 H 0.03 0.70 0.33 -0.55 8.42 8.92 2byiA1 LYS 153 HA 0.07 0.18 0.84 -0.75 4.32 4.66 2byiA1 LYS 153 HB2 0.01 -0.06 -0.21 -0.04 1.87 1.57 2byiA1 LYS 153 HB3 0.00 -0.13 -0.11 -0.04 1.79 1.51 2byiA1 LYS 153 HG2 -0.01 0.27 -0.24 -0.04 1.46 1.43 2byiA1 LYS 153 HG3 0.01 0.02 -0.35 -0.04 1.46 1.10 2byiA1 LYS 153 HD2 0.02 0.05 -0.25 -0.04 1.69 1.47 2byiA1 LYS 153 HD3 -0.03 -0.17 -0.09 -0.04 1.68 1.35 2byiA1 LYS 153 HE2 -0.02 -0.11 0.10 -0.04 2.99 2.92 2byiA1 LYS 153 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2byiA1 HIS 154 H 0.18 0.24 0.04 -0.55 8.41 8.32 2byiA1 HIS 154 HA 0.01 0.37 0.85 -0.75 4.63 5.10 2byiA1 HIS 154 HB2 0.03 -0.17 -0.54 -0.04 3.26 2.54 2byiA1 HIS 154 HB3 0.05 -0.06 -0.15 -0.04 3.20 3.00 2byiA1 HIS 154 HD2 -0.01 0.11 -0.37 -0.04 6.97 6.66 2byiA1 HIS 154 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.69 2byiA1 ASN 155 H -0.38 0.21 0.15 -0.55 8.53 7.97 2byiA1 ASN 155 HA -0.00 0.07 0.58 -0.75 4.76 4.66 2byiA1 ASN 155 HB2 -0.12 -0.03 0.15 -0.04 2.88 2.84 2byiA1 ASN 155 HB3 -0.01 0.00 0.07 -0.04 2.79 2.81 2byiA1 ASN 155 HD21 -0.09 0.52 0.20 -0.04 7.03 7.62 2byiA1 ASN 155 HD22 -0.10 -0.09 0.14 -0.04 7.74 7.64 2byiA1 ASP 156 H 0.04 0.14 0.21 -0.55 8.40 8.25 2byiA1 ASP 156 HA 0.05 0.01 0.37 -0.75 4.63 4.30 2byiA1 ASP 156 HB2 0.08 0.09 0.05 -0.04 2.71 2.88 2byiA1 ASP 156 HB3 0.05 -0.04 0.18 -0.04 2.70 2.85 2byiA1 ASP 157 H 0.12 0.54 -0.39 -0.55 8.40 8.12 2byiA1 ASP 157 HA 0.09 0.07 0.47 -0.75 4.63 4.51 2byiA1 ASP 157 HB2 0.10 0.03 -0.01 -0.04 2.71 2.79 2byiA1 ASP 157 HB3 0.21 0.08 0.09 -0.04 2.70 3.03 2byiA1 GLU 158 H 0.06 0.01 0.14 -0.55 8.60 8.25 2byiA1 GLU 158 HA -0.09 0.18 0.73 -0.75 4.29 4.36 2byiA1 GLU 158 HB2 -0.37 -0.08 0.08 -0.04 2.09 1.68 2byiA1 GLU 158 HB3 -0.28 0.06 0.16 -0.04 1.99 1.88 2byiA1 GLU 158 HG2 -0.06 0.07 0.04 -0.04 2.34 2.34 2byiA1 GLU 158 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2byiA1 GLN 159 H -0.18 0.15 0.22 -0.55 8.47 8.11 2byiA1 GLN 159 HA -0.07 0.31 0.91 -0.75 4.36 4.76 2byiA1 GLN 159 HB2 -0.05 0.04 0.14 -0.04 2.15 2.23 2byiA1 GLN 159 HB3 -0.08 0.05 0.20 -0.04 2.02 2.14 2byiA1 GLN 159 HG2 -0.00 -0.08 -0.16 -0.04 2.40 2.12 2byiA1 GLN 159 HG3 0.01 0.09 -0.10 -0.04 2.39 2.34 2byiA1 GLN 159 HE21 0.00 0.52 -0.08 -0.04 6.97 7.37 2byiA1 GLN 159 HE22 0.01 -0.13 -0.21 -0.04 7.69 7.32 2byiA1 TYR 160 H 0.11 0.58 0.44 -0.55 8.29 8.87 2byiA1 TYR 160 HA 0.06 0.13 1.19 -0.75 4.56 5.19 2byiA1 TYR 160 HB2 0.07 -0.00 0.04 -0.04 3.06 3.12 2byiA1 TYR 160 HB3 0.10 0.02 -0.01 -0.04 2.98 3.04 2byiA1 TYR 160 HD2 0.05 0.10 -0.16 -0.04 7.15 7.10 2byiA1 TYR 160 HE2 0.03 -0.02 0.01 -0.04 6.85 6.84 2byiA1 ALA 161 H 0.21 0.78 0.34 -0.55 8.40 9.18 2byiA1 ALA 161 HA 0.20 0.30 1.11 -0.75 4.34 5.20 2byiA1 ALA 161 HB3 0.14 -0.01 -0.00 -0.04 1.41 1.49 2byiA1 TRP 162 H 0.38 0.76 0.39 -0.55 7.97 8.95 2byiA1 TRP 162 HA 0.16 0.39 1.02 -0.75 4.62 5.43 2byiA1 TRP 162 HB2 0.02 -0.06 0.07 -0.04 3.23 3.22 2byiA1 TRP 162 HB3 0.03 -0.04 0.24 -0.04 3.23 3.42 2byiA1 TRP 162 HD1 -0.19 -0.07 -0.15 -0.04 7.22 6.76 2byiA1 TRP 162 HE1 -1.39 0.32 0.01 -0.04 10.20 9.10 2byiA1 TRP 162 HE3 0.17 -0.15 -0.46 -0.04 7.59 7.10 2byiA1 TRP 162 HZ2 0.31 0.07 -0.05 -0.04 7.44 7.74 2byiA1 TRP 162 HZ3 0.39 0.02 -0.10 -0.04 7.13 7.40 2byiA1 TRP 162 HH2 0.69 -0.03 -0.07 -0.04 7.19 7.73 2byiA1 GLU 163 H -0.33 0.49 0.41 -0.55 8.60 8.62 2byiA1 GLU 163 HA 0.25 0.30 0.89 -0.75 4.29 4.98 2byiA1 GLU 163 HB2 0.13 0.02 -0.18 -0.04 2.09 2.01 2byiA1 GLU 163 HB3 0.00 -0.07 0.02 -0.04 1.99 1.91 2byiA1 GLU 163 HG2 0.04 -0.07 -0.15 -0.04 2.34 2.13 2byiA1 GLU 163 HG3 0.16 0.15 0.00 -0.04 2.34 2.61 2byiA1 SER 164 H 0.12 0.62 0.38 -0.55 8.46 9.04 2byiA1 SER 164 HA -0.04 0.10 0.56 -0.75 4.49 4.36 2byiA1 SER 164 HB2 -0.40 0.05 0.15 -0.04 3.95 3.70 2byiA1 SER 164 HB3 0.36 -0.03 0.14 -0.04 3.93 4.35 2byiA1 SER 165 H 0.09 0.24 0.15 -0.55 8.46 8.39 2byiA1 SER 165 HA 0.25 0.29 0.94 -0.75 4.49 5.21 2byiA1 SER 165 HB2 0.06 0.00 0.10 -0.04 3.95 4.07 2byiA1 SER 165 HB3 0.08 0.08 0.24 -0.04 3.93 4.29 2byiA1 ALA 166 H 0.17 0.00 -0.16 -0.55 8.40 7.87 2byiA1 ALA 166 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 2byiA1 ALA 166 HB3 -0.18 0.09 0.15 -0.04 1.41 1.42 2byiA1 GLY 167 H -0.00 0.19 0.18 -0.55 8.43 8.26 2byiA1 GLY 167 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 2byiA1 GLY 167 HA3 0.04 0.12 0.46 -0.51 4.01 4.12 2byiA1 GLY 168 H 0.16 -0.04 -0.66 -0.55 8.43 7.34 2byiA1 GLY 168 HA2 0.27 -0.06 0.25 -0.51 4.01 3.96 2byiA1 GLY 168 HA3 0.12 0.17 0.46 -0.51 4.01 4.25 2byiA1 SER 169 H 0.16 0.35 -0.06 -0.55 8.46 8.37 2byiA1 SER 169 HA -0.15 0.22 1.11 -0.75 4.49 4.92 2byiA1 SER 169 HB2 -0.04 -0.03 -0.02 -0.04 3.95 3.82 2byiA1 SER 169 HB3 -0.15 0.05 0.05 -0.04 3.93 3.83 2byiA1 PHE 170 H -0.57 0.65 0.39 -0.55 8.34 8.25 2byiA1 PHE 170 HA -0.38 0.17 0.69 -0.75 4.62 4.35 2byiA1 PHE 170 HB2 -1.36 0.06 0.15 -0.04 3.15 1.96 2byiA1 PHE 170 HB3 -0.75 -0.04 0.02 -0.04 3.06 2.25 2byiA1 PHE 170 HD2 -1.20 0.00 -0.26 -0.04 7.28 5.78 2byiA1 PHE 170 HE2 -0.26 -0.06 -0.28 -0.04 7.38 6.74 2byiA1 PHE 170 HZ -0.27 0.02 -0.11 -0.04 7.32 6.92 2byiA1 THR 171 H -0.21 0.55 0.44 -0.55 8.28 8.52 2byiA1 THR 171 HA -0.06 0.32 1.27 -0.75 4.39 5.16 2byiA1 THR 171 HB -0.01 0.01 0.06 -0.04 4.32 4.34 2byiA1 THR 171 HG23 -0.08 -0.01 -0.13 -0.04 1.22 0.95 2byiA1 VAL 172 H 0.17 0.62 0.41 -0.55 8.24 8.89 2byiA1 VAL 172 HA 0.21 0.37 0.96 -0.75 4.13 4.91 2byiA1 VAL 172 HB 0.34 -0.04 0.07 -0.04 2.12 2.45 2byiA1 VAL 172 HG13 0.15 -0.02 -0.18 -0.04 0.97 0.88 2byiA1 VAL 172 HG23 0.31 -0.02 -0.20 -0.04 0.95 1.01 2byiA1 ARG 173 H 0.20 0.60 0.33 -0.55 8.46 9.04 2byiA1 ARG 173 HA 0.15 0.12 0.80 -0.75 4.34 4.66 2byiA1 ARG 173 HB2 0.08 0.17 0.17 -0.04 1.90 2.27 2byiA1 ARG 173 HB3 0.08 -0.07 -0.09 -0.04 1.80 1.68 2byiA1 ARG 173 HG2 0.12 0.03 0.03 -0.04 1.67 1.80 2byiA1 ARG 173 HG3 0.09 0.12 -0.26 -0.04 1.67 1.57 2byiA1 ARG 173 HD2 0.06 -0.05 -0.09 -0.04 3.22 3.10 2byiA1 ARG 173 HD3 0.05 0.04 -0.09 -0.04 3.22 3.18 2byiA1 THR 174 H 0.13 0.15 0.18 -0.55 8.28 8.20 2byiA1 THR 174 HA -0.08 0.11 0.72 -0.75 4.39 4.40 2byiA1 THR 174 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 2byiA1 THR 174 HG23 -0.15 0.03 0.00 -0.04 1.22 1.06 2byiA1 ASP 175 H -0.10 0.88 0.38 -0.55 8.40 9.02 2byiA1 ASP 175 HA 0.03 0.06 0.63 -0.75 4.63 4.59 2byiA1 ASP 175 HB2 0.05 -0.04 -0.31 -0.04 2.71 2.37 2byiA1 ASP 175 HB3 -0.01 0.04 -0.14 -0.04 2.70 2.54 2byiA1 THR 176 H 0.02 0.16 0.11 -0.55 8.28 8.02 2byiA1 THR 176 HA -0.01 0.23 0.79 -0.75 4.39 4.64 2byiA1 THR 176 HB 0.00 0.02 0.16 -0.04 4.32 4.46 2byiA1 THR 176 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 2byiA1 GLY 177 H 0.01 -0.06 -0.39 -0.55 8.43 7.45 2byiA1 GLY 177 HA2 0.01 0.11 0.48 -0.51 4.01 4.10 2byiA1 GLY 177 HA3 0.02 -0.04 0.23 -0.51 4.01 3.71 2byiA1 GLU 178 H 0.01 0.04 0.03 -0.55 8.60 8.13 2byiA1 GLU 178 HA -0.00 0.12 0.33 -0.75 4.29 3.98 2byiA1 GLU 178 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 2byiA1 GLU 178 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 2byiA1 GLU 178 HG2 -0.01 0.24 -0.33 -0.04 2.34 2.20 2byiA1 GLU 178 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2byiA1 PRO 179 HA -0.01 0.01 0.41 -0.51 4.44 4.34 2byiA1 PRO 179 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 2byiA1 PRO 179 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 2byiA1 PRO 179 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 2byiA1 PRO 179 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 2byiA1 PRO 179 HD2 -0.01 0.04 0.15 -0.04 3.68 3.82 2byiA1 PRO 179 HD3 -0.01 0.16 0.19 -0.04 3.65 3.96 2byiA1 MET 180 H -0.01 0.13 0.11 -0.55 8.47 8.16 2byiA1 MET 180 HA -0.01 0.15 0.72 -0.75 4.52 4.63 2byiA1 MET 180 HB2 -0.00 -0.01 -0.22 -0.04 2.15 1.87 2byiA1 MET 180 HB3 -0.00 -0.01 -0.12 -0.04 2.03 1.86 2byiA1 MET 180 HG2 0.00 0.02 -0.17 -0.04 2.63 2.44 2byiA1 MET 180 HG3 0.00 0.06 -0.15 -0.04 2.56 2.43 2byiA1 MET 180 HE3 0.00 -0.01 -0.36 -0.04 2.10 1.70 2byiA1 GLY 181 H -0.01 0.11 0.06 -0.55 8.43 8.04 2byiA1 GLY 181 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 2byiA1 GLY 181 HA3 -0.02 0.17 0.38 -0.51 4.01 4.03 2byiA1 ARG 182 H -0.03 0.18 0.04 -0.55 8.46 8.10 2byiA1 ARG 182 HA -0.03 0.08 0.35 -0.75 4.34 3.98 2byiA1 ARG 182 HB2 -0.05 0.04 -0.13 -0.04 1.90 1.71 2byiA1 ARG 182 HB3 -0.06 0.03 -0.14 -0.04 1.80 1.59 2byiA1 ARG 182 HG2 -0.09 0.18 -0.19 -0.04 1.67 1.53 2byiA1 ARG 182 HG3 -0.12 -0.15 0.02 -0.04 1.67 1.38 2byiA1 ARG 182 HD2 -0.14 -0.12 -0.01 -0.04 3.22 2.91 2byiA1 ARG 182 HD3 -0.09 -0.04 -0.04 -0.04 3.22 3.01 2byiA1 GLY 183 H -0.02 0.55 0.27 -0.55 8.43 8.68 2byiA1 GLY 183 HA2 -0.05 -0.01 0.08 -0.51 4.01 3.53 2byiA1 GLY 183 HA3 -0.03 0.39 1.01 -0.51 4.01 4.87 2byiA1 THR 184 H -0.02 0.35 0.30 -0.55 8.28 8.37 2byiA1 THR 184 HA -0.00 0.31 1.08 -0.75 4.39 5.02 2byiA1 THR 184 HB -0.04 -0.07 0.06 -0.04 4.32 4.24 2byiA1 THR 184 HG23 -0.06 0.02 -0.17 -0.04 1.22 0.97 2byiA1 LYS 185 H 0.01 0.83 0.39 -0.55 8.42 9.10 2byiA1 LYS 185 HA 0.01 0.27 1.09 -0.75 4.32 4.94 2byiA1 LYS 185 HB2 0.01 0.01 -0.04 -0.04 1.87 1.82 2byiA1 LYS 185 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 2byiA1 LYS 185 HG2 0.03 -0.06 -0.28 -0.04 1.46 1.11 2byiA1 LYS 185 HG3 0.01 0.03 -0.15 -0.04 1.46 1.31 2byiA1 LYS 185 HD2 0.01 -0.01 -0.13 -0.04 1.69 1.51 2byiA1 LYS 185 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 2byiA1 LYS 185 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 2byiA1 LYS 185 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 2byiA1 VAL 186 H 0.02 0.78 0.41 -0.55 8.24 8.90 2byiA1 VAL 186 HA 0.06 0.26 1.18 -0.75 4.13 4.87 2byiA1 VAL 186 HB 0.03 -0.06 0.21 -0.04 2.12 2.26 2byiA1 VAL 186 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 2byiA1 VAL 186 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88 2byiA1 ILE 187 H 0.08 0.85 0.39 -0.55 8.25 9.01 2byiA1 ILE 187 HA -0.03 0.14 0.89 -0.75 4.18 4.43 2byiA1 ILE 187 HB 0.05 -0.05 0.16 -0.04 1.89 2.01 2byiA1 ILE 187 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.32 2byiA1 ILE 187 HG13 0.03 -0.08 -0.47 -0.04 1.21 0.64 2byiA1 ILE 187 HG23 -0.24 0.00 -0.21 -0.04 0.93 0.43 2byiA1 ILE 187 HD13 0.07 0.00 -0.10 -0.04 0.88 0.80 2byiA1 LEU 188 H -0.07 0.77 0.30 -0.55 8.37 8.82 2byiA1 LEU 188 HA -0.06 0.15 0.86 -0.75 4.35 4.54 2byiA1 LEU 188 HB2 -0.09 -0.10 0.22 -0.04 1.64 1.64 2byiA1 LEU 188 HB3 -0.17 0.02 -0.04 -0.04 1.64 1.40 2byiA1 LEU 188 HG -0.02 0.09 0.00 -0.04 1.64 1.68 2byiA1 LEU 188 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.78 2byiA1 LEU 188 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.60 2byiA1 HIS 189 H 0.11 0.72 0.33 -0.55 8.41 9.02 2byiA1 HIS 189 HA 0.00 0.22 0.84 -0.75 4.63 4.94 2byiA1 HIS 189 HB2 0.02 -0.10 0.30 -0.04 3.26 3.44 2byiA1 HIS 189 HB3 0.02 0.07 0.10 -0.04 3.20 3.34 2byiA1 HIS 189 HD2 0.06 0.07 -0.21 -0.04 6.97 6.84 2byiA1 HIS 189 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.64 2byiA1 LEU 190 H 0.00 0.57 0.28 -0.55 8.37 8.68 2byiA1 LEU 190 HA -0.05 0.06 0.51 -0.75 4.35 4.11 2byiA1 LEU 190 HB2 0.02 -0.00 0.01 -0.04 1.64 1.62 2byiA1 LEU 190 HB3 0.01 0.05 -0.04 -0.04 1.64 1.61 2byiA1 LEU 190 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 2byiA1 LEU 190 HD13 0.07 0.03 -0.22 -0.04 0.93 0.76 2byiA1 LEU 190 HD23 -0.15 -0.02 -0.18 -0.04 0.89 0.50 2byiA1 LYS 191 H -0.01 0.55 0.35 -0.55 8.42 8.74 2byiA1 LYS 191 HA 0.03 0.08 0.65 -0.75 4.32 4.32 2byiA1 LYS 191 HB2 0.02 0.02 0.03 -0.04 1.87 1.90 2byiA1 LYS 191 HB3 0.03 -0.10 0.04 -0.04 1.79 1.72 2byiA1 LYS 191 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 2byiA1 LYS 191 HG3 0.01 -0.00 -0.33 -0.04 1.46 1.09 2byiA1 LYS 191 HD2 0.04 -0.09 -0.05 -0.04 1.69 1.55 2byiA1 LYS 191 HD3 0.05 0.07 -0.12 -0.04 1.68 1.65 2byiA1 LYS 191 HE2 0.01 0.04 -0.56 -0.04 2.99 2.43 2byiA1 LYS 191 HE3 0.00 -0.11 -0.13 -0.04 2.99 2.71 2byiA1 GLU 192 H 0.03 0.17 0.16 -0.55 8.60 8.42 2byiA1 GLU 192 HA 0.03 0.13 0.23 -0.75 4.29 3.92 2byiA1 GLU 192 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 2byiA1 GLU 192 HB3 0.03 0.04 0.17 -0.04 1.99 2.18 2byiA1 GLU 192 HG2 0.03 -0.04 0.09 -0.04 2.34 2.38 2byiA1 GLU 192 HG3 0.02 0.02 -0.13 -0.04 2.34 2.21 2byiA1 ASP 193 H 0.03 0.11 -0.25 -0.55 8.40 7.75 2byiA1 ASP 193 HA 0.02 0.16 0.65 -0.75 4.63 4.70 2byiA1 ASP 193 HB2 0.05 0.00 0.17 -0.04 2.71 2.89 2byiA1 ASP 193 HB3 0.04 0.01 0.05 -0.04 2.70 2.75 2byiA1 GLN 194 H 0.04 0.62 -0.34 -0.55 8.47 8.23 2byiA1 GLN 194 HA 0.07 0.11 0.83 -0.75 4.36 4.61 2byiA1 GLN 194 HB2 0.04 0.19 0.16 -0.04 2.15 2.51 2byiA1 GLN 194 HB3 0.17 -0.10 0.20 -0.04 2.02 2.25 2byiA1 GLN 194 HG2 0.05 -0.14 -0.21 -0.04 2.40 2.07 2byiA1 GLN 194 HG3 0.02 0.12 0.13 -0.04 2.39 2.63 2byiA1 GLN 194 HE21 0.11 -0.05 0.00 -0.04 6.97 6.99 2byiA1 GLN 194 HE22 0.08 -0.01 -0.08 -0.04 7.69 7.65 2byiA1 THR 195 H 0.01 0.27 -0.20 -0.55 8.28 7.81 2byiA1 THR 195 HA 0.03 0.14 0.29 -0.75 4.39 4.10 2byiA1 THR 195 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 2byiA1 THR 195 HG23 0.02 0.06 -0.00 -0.04 1.22 1.25 2byiA1 GLU 196 H -0.12 0.16 -0.44 -0.55 8.60 7.66 2byiA1 GLU 196 HA -0.10 0.07 0.52 -0.75 4.29 4.02 2byiA1 GLU 196 HB2 -0.22 -0.03 0.08 -0.04 2.09 1.87 2byiA1 GLU 196 HB3 -0.17 0.06 0.06 -0.04 1.99 1.89 2byiA1 GLU 196 HG2 -0.70 0.01 -0.07 -0.04 2.34 1.54 2byiA1 GLU 196 HG3 -1.16 -0.01 -0.28 -0.04 2.34 0.86 2byiA1 TYR 197 H -0.11 0.46 -0.28 -0.55 8.29 7.80 2byiA1 TYR 197 HA 0.09 0.06 0.52 -0.75 4.56 4.49 2byiA1 TYR 197 HB2 0.07 0.15 0.02 -0.04 3.06 3.26 2byiA1 TYR 197 HB3 0.29 -0.02 0.08 -0.04 2.98 3.28 2byiA1 TYR 197 HD2 0.08 0.12 -0.02 -0.04 7.15 7.29 2byiA1 TYR 197 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 2byiA1 LEU 198 H 0.04 0.41 -0.60 -0.55 8.37 7.68 2byiA1 LEU 198 HA 0.07 0.14 0.74 -0.75 4.35 4.55 2byiA1 LEU 198 HB2 0.02 0.16 0.01 -0.04 1.64 1.79 2byiA1 LEU 198 HB3 0.03 -0.12 -0.01 -0.04 1.64 1.50 2byiA1 LEU 198 HG 0.06 -0.03 -0.19 -0.04 1.64 1.43 2byiA1 LEU 198 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2byiA1 LEU 198 HD23 0.04 -0.03 -0.28 -0.04 0.89 0.57 2byiA1 GLU 199 H 0.01 0.40 -0.13 -0.55 8.60 8.33 2byiA1 GLU 199 HA 0.01 0.10 0.60 -0.75 4.29 4.24 2byiA1 GLU 199 HB2 -0.02 0.18 0.25 -0.04 2.09 2.45 2byiA1 GLU 199 HB3 -0.01 -0.16 0.06 -0.04 1.99 1.84 2byiA1 GLU 199 HG2 -0.02 0.08 0.08 -0.04 2.34 2.44 2byiA1 GLU 199 HG3 -0.03 -0.00 0.08 -0.04 2.34 2.34 2byiA1 GLU 200 H 0.01 0.21 0.19 -0.55 8.60 8.46 2byiA1 GLU 200 HA 0.01 0.11 0.31 -0.75 4.29 3.98 2byiA1 GLU 200 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2byiA1 GLU 200 HB3 0.00 -0.03 0.15 -0.04 1.99 2.07 2byiA1 GLU 200 HG2 -0.01 -0.02 -0.25 -0.04 2.34 2.02 2byiA1 GLU 200 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.31 2byiA1 ARG 201 H -0.00 0.10 -0.13 -0.55 8.46 7.88 2byiA1 ARG 201 HA -0.01 0.12 0.42 -0.75 4.34 4.12 2byiA1 ARG 201 HB2 -0.01 0.02 0.09 -0.04 1.90 1.97 2byiA1 ARG 201 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.77 2byiA1 ARG 201 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.46 2byiA1 ARG 201 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 2byiA1 ARG 201 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2byiA1 ARG 201 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 2byiA1 ARG 202 H -0.00 0.12 -0.21 -0.55 8.46 7.81 2byiA1 ARG 202 HA 0.01 0.05 0.43 -0.75 4.34 4.08 2byiA1 ARG 202 HB2 -0.04 -0.05 0.10 -0.04 1.90 1.86 2byiA1 ARG 202 HB3 -0.01 0.24 0.15 -0.04 1.80 2.13 2byiA1 ARG 202 HG2 -0.26 -0.00 -0.23 -0.04 1.67 1.14 2byiA1 ARG 202 HG3 0.10 -0.03 -0.25 -0.04 1.67 1.45 2byiA1 ARG 202 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 2byiA1 ARG 202 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.13 2byiA1 ILE 203 H 0.05 0.55 -0.15 -0.55 8.25 8.15 2byiA1 ILE 203 HA 0.08 0.00 0.42 -0.75 4.18 3.93 2byiA1 ILE 203 HB 0.03 0.07 0.04 -0.04 1.89 1.99 2byiA1 ILE 203 HG12 0.13 -0.01 -0.04 -0.04 1.49 1.52 2byiA1 ILE 203 HG13 0.11 -0.01 -0.12 -0.04 1.21 1.15 2byiA1 ILE 203 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 2byiA1 ILE 203 HD13 0.07 0.01 -0.31 -0.04 0.88 0.61 2byiA1 LYS 204 H 0.01 0.56 -0.15 -0.55 8.42 8.28 2byiA1 LYS 204 HA -0.02 0.01 0.40 -0.75 4.32 3.95 2byiA1 LYS 204 HB2 -0.01 0.09 0.19 -0.04 1.87 2.10 2byiA1 LYS 204 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 2byiA1 LYS 204 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 2byiA1 LYS 204 HG3 -0.02 0.16 0.09 -0.04 1.46 1.66 2byiA1 LYS 204 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 2byiA1 LYS 204 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2byiA1 LYS 204 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.87 2byiA1 LYS 204 HE3 -0.02 -0.06 -0.12 -0.04 2.99 2.76 2byiA1 GLU 205 H 0.00 0.48 -0.26 -0.55 8.60 8.28 2byiA1 GLU 205 HA -0.02 0.02 0.33 -0.75 4.29 3.86 2byiA1 GLU 205 HB2 -0.00 0.04 0.12 -0.04 2.09 2.20 2byiA1 GLU 205 HB3 0.02 0.08 0.20 -0.04 1.99 2.25 2byiA1 GLU 205 HG2 -0.01 -0.03 -0.19 -0.04 2.34 2.07 2byiA1 GLU 205 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.31 2byiA1 ILE 206 H 0.04 0.58 -0.08 -0.55 8.25 8.23 2byiA1 ILE 206 HA 0.02 0.04 0.51 -0.75 4.18 4.00 2byiA1 ILE 206 HB 0.13 -0.05 0.03 -0.04 1.89 1.95 2byiA1 ILE 206 HG12 0.05 0.17 0.15 -0.04 1.49 1.82 2byiA1 ILE 206 HG13 -0.04 -0.02 -0.17 -0.04 1.21 0.93 2byiA1 ILE 206 HG23 0.17 0.04 0.01 -0.04 0.93 1.11 2byiA1 ILE 206 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.82 2byiA1 VAL 207 H -0.01 0.60 -0.13 -0.55 8.24 8.15 2byiA1 VAL 207 HA -0.03 -0.02 0.48 -0.75 4.13 3.81 2byiA1 VAL 207 HB -0.03 0.11 0.11 -0.04 2.12 2.26 2byiA1 VAL 207 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.76 2byiA1 VAL 207 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 2byiA1 LYS 208 H -0.05 0.60 -0.15 -0.55 8.42 8.26 2byiA1 LYS 208 HA -0.10 0.03 0.34 -0.75 4.32 3.83 2byiA1 LYS 208 HB2 -0.06 0.04 0.11 -0.04 1.87 1.92 2byiA1 LYS 208 HB3 -0.07 0.11 0.16 -0.04 1.79 1.96 2byiA1 LYS 208 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.30 2byiA1 LYS 208 HG3 -0.09 -0.00 -0.16 -0.04 1.46 1.17 2byiA1 LYS 208 HD2 -0.11 -0.00 0.07 -0.04 1.69 1.61 2byiA1 LYS 208 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 2byiA1 LYS 208 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2byiA1 LYS 208 HE3 -0.08 -0.00 -0.00 -0.04 2.99 2.86 2byiA1 LYS 209 H -0.13 0.44 -0.13 -0.55 8.42 8.06 2byiA1 LYS 209 HA -0.20 0.04 0.35 -0.75 4.32 3.75 2byiA1 LYS 209 HB2 -0.20 0.06 0.11 -0.04 1.87 1.80 2byiA1 LYS 209 HB3 -0.49 -0.00 0.09 -0.04 1.79 1.34 2byiA1 LYS 209 HG2 -0.85 -0.01 -0.14 -0.04 1.46 0.42 2byiA1 LYS 209 HG3 -0.26 -0.00 0.05 -0.04 1.46 1.20 2byiA1 LYS 209 HD2 -0.12 0.00 -0.02 -0.04 1.69 1.51 2byiA1 LYS 209 HD3 -0.22 -0.05 -0.05 -0.04 1.68 1.33 2byiA1 LYS 209 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 2byiA1 LYS 209 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 2byiA1 HIS 210 H -0.09 0.39 -0.24 -0.55 8.41 7.92 2byiA1 HIS 210 HA -0.03 0.22 0.98 -0.75 4.63 5.04 2byiA1 HIS 210 HB2 -0.08 0.10 0.03 -0.04 3.26 3.28 2byiA1 HIS 210 HB3 -0.05 -0.09 0.07 -0.04 3.20 3.10 2byiA1 HIS 210 HD2 -0.05 0.03 -0.03 -0.04 6.97 6.88 2byiA1 HIS 210 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2byiA1 SER 211 H -0.05 0.66 0.04 -0.55 8.46 8.56 2byiA1 SER 211 HA -0.00 0.14 0.90 -0.75 4.49 4.77 2byiA1 SER 211 HB2 -0.03 0.02 0.16 -0.04 3.95 4.06 2byiA1 SER 211 HB3 -0.02 -0.04 0.16 -0.04 3.93 3.99 2byiA1 GLN 212 H -0.25 0.16 -0.16 -0.55 8.47 7.68 2byiA1 GLN 212 HA -0.18 0.14 0.40 -0.75 4.36 3.97 2byiA1 GLN 212 HB2 -0.34 -0.03 0.10 -0.04 2.15 1.83 2byiA1 GLN 212 HB3 -0.29 0.25 0.10 -0.04 2.02 2.04 2byiA1 GLN 212 HG2 -0.99 -0.11 -0.03 -0.04 2.40 1.24 2byiA1 GLN 212 HG3 -1.56 -0.03 -0.19 -0.04 2.39 0.57 2byiA1 GLN 212 HE21 -0.12 -0.02 -0.01 -0.04 6.97 6.78 2byiA1 GLN 212 HE22 -0.66 -0.04 -0.04 -0.04 7.69 6.90 2byiA1 PHE 213 H -0.16 0.06 -0.21 -0.55 8.34 7.49 2byiA1 PHE 213 HA -0.02 0.27 0.84 -0.75 4.62 4.95 2byiA1 PHE 213 HB2 -0.01 -0.02 0.08 -0.04 3.15 3.16 2byiA1 PHE 213 HB3 -0.02 0.01 0.12 -0.04 3.06 3.14 2byiA1 PHE 213 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 2byiA1 PHE 213 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2byiA1 PHE 213 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 2byiA1 ILE 214 H 0.01 0.28 -0.46 -0.55 8.25 7.53 2byiA1 ILE 214 HA 0.07 0.04 0.61 -0.75 4.18 4.14 2byiA1 ILE 214 HB 0.03 0.13 0.09 -0.04 1.89 2.10 2byiA1 ILE 214 HG12 0.02 -0.01 -0.18 -0.04 1.49 1.29 2byiA1 ILE 214 HG13 0.03 -0.02 -0.03 -0.04 1.21 1.15 2byiA1 ILE 214 HG23 0.13 -0.04 -0.08 -0.04 0.93 0.89 2byiA1 ILE 214 HD13 0.07 0.01 -0.13 -0.04 0.88 0.78 2byiA1 GLY 215 H -0.04 0.11 0.11 -0.55 8.43 8.06 2byiA1 GLY 215 HA2 -0.15 0.13 0.33 -0.51 4.01 3.81 2byiA1 GLY 215 HA3 -0.33 -0.01 0.33 -0.51 4.01 3.49 2byiA1 TYR 216 H 0.01 0.27 -0.61 -0.55 8.29 7.41 2byiA1 TYR 216 HA 0.02 0.19 0.69 -0.75 4.56 4.71 2byiA1 TYR 216 HB2 0.03 -0.11 -0.14 -0.04 3.06 2.81 2byiA1 TYR 216 HB3 0.04 0.13 -0.06 -0.04 2.98 3.06 2byiA1 TYR 216 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 2byiA1 TYR 216 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2byiA1 PRO 217 HA 0.04 0.08 0.57 -0.51 4.44 4.62 2byiA1 PRO 217 HB2 0.05 0.01 -0.06 -0.04 2.28 2.24 2byiA1 PRO 217 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 2byiA1 PRO 217 HG2 0.18 -0.03 0.12 -0.04 2.03 2.26 2byiA1 PRO 217 HG3 0.10 0.02 0.09 -0.04 2.03 2.20 2byiA1 PRO 217 HD2 0.24 0.35 0.38 -0.04 3.68 4.61 2byiA1 PRO 217 HD3 0.10 0.13 0.18 -0.04 3.65 4.02 2byiA1 ILE 218 H 0.00 0.22 0.25 -0.55 8.25 8.17 2byiA1 ILE 218 HA 0.01 0.33 0.99 -0.75 4.18 4.76 2byiA1 ILE 218 HB -0.02 -0.03 0.11 -0.04 1.89 1.92 2byiA1 ILE 218 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.36 2byiA1 ILE 218 HG13 0.04 0.12 -0.24 -0.04 1.21 1.09 2byiA1 ILE 218 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.67 2byiA1 ILE 218 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2byiA1 THR 219 H -0.05 0.61 0.40 -0.55 8.28 8.69 2byiA1 THR 219 HA -0.18 0.15 0.90 -0.75 4.39 4.50 2byiA1 THR 219 HB -0.17 -0.04 0.12 -0.04 4.32 4.19 2byiA1 THR 219 HG23 -0.74 0.01 -0.11 -0.04 1.22 0.33 2byiA1 LEU 220 H -0.21 0.20 0.14 -0.55 8.37 7.96 2byiA1 LEU 220 HA -0.03 0.18 0.95 -0.75 4.35 4.69 2byiA1 LEU 220 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.57 2byiA1 LEU 220 HB3 -0.09 -0.02 0.16 -0.04 1.64 1.65 2byiA1 LEU 220 HG -0.03 -0.01 -0.35 -0.04 1.64 1.22 2byiA1 LEU 220 HD13 0.03 0.04 -0.06 -0.04 0.93 0.90 2byiA1 LEU 220 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 2byiA1 PHE 221 H 0.18 0.71 0.34 -0.55 8.34 9.01 2byiA1 PHE 221 HA -0.01 0.08 0.85 -0.75 4.62 4.79 2byiA1 PHE 221 HB2 -0.01 0.05 0.20 -0.04 3.15 3.35 2byiA1 PHE 221 HB3 -0.01 -0.01 -0.02 -0.04 3.06 2.98 2byiA1 PHE 221 HD2 -0.03 0.05 -0.03 -0.04 7.28 7.22 2byiA1 PHE 221 HE2 -0.07 -0.00 -0.05 -0.04 7.38 7.22 2byiA1 PHE 221 HZ -0.07 0.01 -0.07 -0.04 7.32 7.14 2byiA1 VAL 222 H 0.05 0.22 0.15 -0.55 8.24 8.10 2byiA1 VAL 222 HA 0.05 0.18 0.88 -0.75 4.13 4.49 2byiA1 VAL 222 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 2byiA1 VAL 222 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 2byiA1 VAL 222 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 2byiA1 GLU 223 H 0.04 0.17 0.18 -0.55 8.60 8.45 2byiA1 GLU 223 HA 0.04 0.05 0.51 -0.75 4.29 4.13 2byiA1 GLU 223 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 2byiA1 GLU 223 HB3 0.03 -0.07 0.15 -0.04 1.99 2.05 2byiA1 GLU 223 HG2 0.02 -0.08 0.03 -0.04 2.34 2.26 2byiA1 GLU 223 HG3 0.02 0.23 -0.12 -0.04 2.34 2.43 2byiA1 LYS 224 H 0.02 0.10 0.18 -0.55 8.42 8.17 2byiA1 LYS 224 HA 0.01 -0.00 0.45 -0.75 4.32 4.03 2byiA1 LYS 224 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2byiA1 LYS 224 HB3 0.01 -0.04 0.17 -0.04 1.79 1.90 2byiA1 LYS 224 HG2 0.01 0.21 -0.39 -0.04 1.46 1.25 2byiA1 LYS 224 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 2byiA1 LYS 224 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2byiA1 LYS 224 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 2byiA1 LYS 224 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2byiA1 LYS 224 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 2byiA1 GLU 225 H 0.01 0.05 0.12 -0.55 8.60 8.23 2byiA1 GLU 225 HA 0.01 0.10 0.12 -0.75 4.29 3.76