============================================================================= 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 11 1.000 52.954 -36.047 3.271 -99.200 -91.000 TRP 12 1.040 56.613 -32.825 2.082 -99.200 -91.000 TRP6 12 1.020 54.688 -31.640 1.355 -99.200 -91.000 HIS 25 0.900 43.065 -25.060 -0.622 -99.200 -91.000 TYR 29 0.840 37.339 -24.521 7.382 -99.200 -91.000 TRP 31 1.040 34.982 -17.490 3.809 -99.200 -91.000 TRP6 31 1.020 37.017 -16.326 4.109 -99.200 -91.000 HIS 41 0.900 45.824 -6.441 11.768 -99.200 -91.000 PHE 55 1.000 53.900 11.532 1.727 -99.200 -91.000 PHE 66 1.000 51.073 17.355 1.417 -99.200 -91.000 HIS 68 0.900 51.687 23.220 -7.024 -99.200 -91.000 TYR 69 0.840 52.049 18.447 -6.108 -99.200 -91.000 TYR 84 0.840 32.044 12.579 6.352 -99.200 -91.000 PHE 88 1.000 33.987 6.012 6.794 -99.200 -91.000 PHE 92 1.000 36.501 1.011 7.410 -99.200 -91.000 TYR 96 0.840 39.903 -4.220 10.334 -99.200 -91.000 HIS 97 0.900 47.421 -2.930 10.391 -99.200 -91.000 TRP 99 1.040 40.089 1.569 16.684 -99.200 -91.000 TRP6 99 1.020 40.321 2.261 18.933 -99.200 -91.000 HIS 104 0.900 46.396 -9.998 15.267 -99.200 -91.000 TRP 107 1.040 43.565 -12.722 20.611 -99.200 -91.000 TRP6 107 1.020 42.907 -12.285 18.391 -99.200 -91.000 PHE 113 1.000 44.859 -16.427 22.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbwP1 ALA 2 HA 0.00 -0.06 0.19 -0.75 4.34 3.72 2fbwP1 ALA 2 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 2fbwP1 THR 3 H 0.00 0.17 0.12 -0.55 8.28 8.03 2fbwP1 THR 3 HA 0.01 0.19 0.97 -0.75 4.39 4.81 2fbwP1 THR 3 HB 0.01 -0.01 0.02 -0.04 4.32 4.29 2fbwP1 THR 3 HG23 0.02 0.05 -0.06 -0.04 1.22 1.19 2fbwP1 THR 4 H 0.01 0.12 0.16 -0.55 8.28 8.02 2fbwP1 THR 4 HA 0.00 0.20 0.54 -0.75 4.39 4.39 2fbwP1 THR 4 HB 0.01 -0.01 0.18 -0.04 4.32 4.45 2fbwP1 THR 4 HG23 0.01 0.06 0.06 -0.04 1.22 1.30 2fbwP1 ALA 5 H 0.00 0.21 0.19 -0.55 8.40 8.26 2fbwP1 ALA 5 HA -0.00 0.14 0.42 -0.75 4.34 4.14 2fbwP1 ALA 5 HB3 -0.00 0.04 0.13 -0.04 1.41 1.53 2fbwP1 LYS 6 H 0.02 0.08 -0.14 -0.55 8.42 7.82 2fbwP1 LYS 6 HA 0.04 0.13 0.41 -0.75 4.32 4.14 2fbwP1 LYS 6 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2fbwP1 LYS 6 HB3 0.03 0.07 -0.02 -0.04 1.79 1.84 2fbwP1 LYS 6 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 2fbwP1 LYS 6 HG3 0.01 -0.03 0.05 -0.04 1.46 1.46 2fbwP1 LYS 6 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2fbwP1 LYS 6 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 2fbwP1 LYS 6 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2fbwP1 LYS 6 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2fbwP1 GLU 7 H 0.03 0.04 -0.23 -0.55 8.60 7.89 2fbwP1 GLU 7 HA 0.04 0.09 0.46 -0.75 4.29 4.13 2fbwP1 GLU 7 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 2fbwP1 GLU 7 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 2fbwP1 GLU 7 HG2 0.02 0.07 0.04 -0.04 2.34 2.44 2fbwP1 GLU 7 HG3 0.02 -0.13 0.08 -0.04 2.34 2.27 2fbwP1 GLU 8 H 0.03 0.53 -0.22 -0.55 8.60 8.39 2fbwP1 GLU 8 HA 0.04 0.03 0.36 -0.75 4.29 3.97 2fbwP1 GLU 8 HB2 0.00 0.08 0.14 -0.04 2.09 2.28 2fbwP1 GLU 8 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.91 2fbwP1 GLU 8 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 2fbwP1 GLU 8 HG3 0.01 -0.04 -0.09 -0.04 2.34 2.18 2fbwP1 MET 9 H 0.05 0.53 -0.13 -0.55 8.47 8.38 2fbwP1 MET 9 HA 0.04 0.03 0.43 -0.75 4.52 4.27 2fbwP1 MET 9 HB2 0.11 0.08 0.18 -0.04 2.15 2.48 2fbwP1 MET 9 HB3 0.25 -0.02 0.01 -0.04 2.03 2.23 2fbwP1 MET 9 HG2 0.02 -0.02 0.04 -0.04 2.63 2.63 2fbwP1 MET 9 HG3 0.00 0.04 0.07 -0.04 2.56 2.62 2fbwP1 MET 9 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 2fbwP1 ALA 10 H 0.13 0.47 -0.13 -0.55 8.40 8.32 2fbwP1 ALA 10 HA 0.28 0.02 0.40 -0.75 4.34 4.28 2fbwP1 ALA 10 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 2fbwP1 ARG 11 H 0.10 0.61 -0.11 -0.55 8.46 8.50 2fbwP1 ARG 11 HA 0.06 0.03 0.50 -0.75 4.34 4.18 2fbwP1 ARG 11 HB2 0.03 -0.02 -0.00 -0.04 1.90 1.87 2fbwP1 ARG 11 HB3 0.04 -0.03 0.09 -0.04 1.80 1.85 2fbwP1 ARG 11 HG2 0.06 0.54 0.25 -0.04 1.67 2.48 2fbwP1 ARG 11 HG3 0.05 0.02 0.10 -0.04 1.67 1.80 2fbwP1 ARG 11 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2fbwP1 ARG 11 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.07 2fbwP1 PHE 12 H 0.16 0.63 -0.15 -0.55 8.34 8.43 2fbwP1 PHE 12 HA -0.13 -0.02 0.39 -0.75 4.62 4.11 2fbwP1 PHE 12 HB2 -0.18 -0.00 0.14 -0.04 3.15 3.06 2fbwP1 PHE 12 HB3 -0.27 0.22 0.26 -0.04 3.06 3.22 2fbwP1 PHE 12 HD2 -1.06 0.02 -0.04 -0.04 7.28 6.16 2fbwP1 PHE 12 HE2 -1.15 -0.00 -0.03 -0.04 7.38 6.15 2fbwP1 PHE 12 HZ -0.44 0.00 -0.03 -0.04 7.32 6.82 2fbwP1 TRP 13 H 0.24 0.48 -0.12 -0.55 7.97 8.02 2fbwP1 TRP 13 HA -0.21 0.02 0.47 -0.75 4.62 4.14 2fbwP1 TRP 13 HB2 0.06 0.08 0.12 -0.04 3.23 3.44 2fbwP1 TRP 13 HB3 0.02 -0.03 0.02 -0.04 3.23 3.20 2fbwP1 TRP 13 HD1 0.15 0.08 -0.06 -0.04 7.22 7.35 2fbwP1 TRP 13 HE1 0.10 -0.04 -0.01 -0.04 10.20 10.20 2fbwP1 TRP 13 HE3 -0.01 -0.01 0.04 -0.04 7.59 7.57 2fbwP1 TRP 13 HZ2 0.09 -0.02 -0.01 -0.04 7.44 7.46 2fbwP1 TRP 13 HZ3 0.05 0.02 -0.02 -0.04 7.13 7.14 2fbwP1 TRP 13 HH2 0.11 -0.01 -0.02 -0.04 7.19 7.23 2fbwP1 GLU 14 H 0.14 0.54 -0.09 -0.55 8.60 8.64 2fbwP1 GLU 14 HA 0.08 0.01 0.43 -0.75 4.29 4.06 2fbwP1 GLU 14 HB2 0.08 0.10 0.15 -0.04 2.09 2.38 2fbwP1 GLU 14 HB3 0.04 0.02 0.13 -0.04 1.99 2.14 2fbwP1 GLU 14 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 2fbwP1 GLU 14 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 2fbwP1 LYS 15 H -0.05 0.71 -0.10 -0.55 8.42 8.43 2fbwP1 LYS 15 HA -0.04 0.01 0.37 -0.75 4.32 3.90 2fbwP1 LYS 15 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.83 2fbwP1 LYS 15 HB3 -0.17 0.11 0.20 -0.04 1.79 1.89 2fbwP1 LYS 15 HG2 -0.12 -0.00 -0.29 -0.04 1.46 1.02 2fbwP1 LYS 15 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.31 2fbwP1 LYS 15 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.53 2fbwP1 LYS 15 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2fbwP1 LYS 15 HE2 -0.21 0.09 0.04 -0.04 2.99 2.88 2fbwP1 LYS 15 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.76 2fbwP1 ASN 16 H -0.34 0.57 0.03 -0.55 8.53 8.24 2fbwP1 ASN 16 HA -0.16 0.00 0.48 -0.75 4.76 4.34 2fbwP1 ASN 16 HB2 -0.65 0.07 0.14 -0.04 2.88 2.41 2fbwP1 ASN 16 HB3 -0.28 0.00 -0.01 -0.04 2.79 2.46 2fbwP1 ASN 16 HD21 -0.60 -0.08 0.04 -0.04 7.03 6.34 2fbwP1 ASN 16 HD22 -1.77 0.22 0.09 -0.04 7.74 6.24 2fbwP1 THR 17 H 0.00 0.56 -0.05 -0.55 8.28 8.25 2fbwP1 THR 17 HA 0.05 0.02 0.40 -0.75 4.39 4.10 2fbwP1 THR 17 HB 0.07 -0.07 0.09 -0.04 4.32 4.37 2fbwP1 THR 17 HG23 0.25 -0.00 0.09 -0.04 1.22 1.51 2fbwP1 LYS 18 H -0.01 0.31 -0.44 -0.55 8.42 7.73 2fbwP1 LYS 18 HA 0.00 0.14 0.83 -0.75 4.32 4.54 2fbwP1 LYS 18 HB2 0.00 -0.10 0.15 -0.04 1.87 1.88 2fbwP1 LYS 18 HB3 0.01 -0.03 0.07 -0.04 1.79 1.79 2fbwP1 LYS 18 HG2 -0.01 0.33 0.15 -0.04 1.46 1.89 2fbwP1 LYS 18 HG3 -0.01 -0.07 -0.16 -0.04 1.46 1.18 2fbwP1 LYS 18 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 2fbwP1 LYS 18 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2fbwP1 LYS 18 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2fbwP1 LYS 18 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2fbwP1 SER 19 H -0.03 0.35 -0.30 -0.55 8.46 7.93 2fbwP1 SER 19 HA -0.02 0.07 0.67 -0.75 4.49 4.46 2fbwP1 SER 19 HB2 -0.04 -0.18 0.18 -0.04 3.95 3.87 2fbwP1 SER 19 HB3 -0.06 0.17 0.12 -0.04 3.93 4.12 2fbwP1 SER 20 H -0.02 0.08 0.15 -0.55 8.46 8.12 2fbwP1 SER 20 HA -0.00 0.24 0.71 -0.75 4.49 4.68 2fbwP1 SER 20 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.03 2fbwP1 SER 20 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 2fbwP1 ARG 21 H -0.02 0.01 -0.24 -0.55 8.46 7.66 2fbwP1 ARG 21 HA -0.01 0.05 0.42 -0.75 4.34 4.05 2fbwP1 ARG 21 HB2 -0.05 0.02 0.05 -0.04 1.90 1.89 2fbwP1 ARG 21 HB3 -0.03 0.10 0.01 -0.04 1.80 1.85 2fbwP1 ARG 21 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 2fbwP1 ARG 21 HG3 -0.04 -0.11 0.05 -0.04 1.67 1.53 2fbwP1 ARG 21 HD2 -0.09 0.01 0.00 -0.04 3.22 3.11 2fbwP1 ARG 21 HD3 -0.05 0.02 0.00 -0.04 3.22 3.16 2fbwP1 PRO 22 HA 0.02 0.14 0.62 -0.51 4.44 4.71 2fbwP1 PRO 22 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2fbwP1 PRO 22 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 2fbwP1 PRO 22 HG2 0.01 -0.02 -0.06 -0.04 2.03 1.92 2fbwP1 PRO 22 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2fbwP1 PRO 22 HD2 0.00 0.00 0.22 -0.04 3.68 3.86 2fbwP1 PRO 22 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 2fbwP1 LEU 23 H 0.05 0.13 0.12 -0.55 8.37 8.13 2fbwP1 LEU 23 HA 0.05 0.09 0.66 -0.75 4.35 4.40 2fbwP1 LEU 23 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 2fbwP1 LEU 23 HB3 0.10 -0.04 0.08 -0.04 1.64 1.73 2fbwP1 LEU 23 HG 0.11 0.13 -0.05 -0.04 1.64 1.80 2fbwP1 LEU 23 HD13 0.07 -0.00 0.01 -0.04 0.93 0.97 2fbwP1 LEU 23 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.89 2fbwP1 SER 24 H 0.06 0.10 0.10 -0.55 8.46 8.18 2fbwP1 SER 24 HA 0.05 0.09 0.44 -0.75 4.49 4.31 2fbwP1 SER 24 HB2 0.05 0.05 0.07 -0.04 3.95 4.08 2fbwP1 SER 24 HB3 0.04 -0.00 0.08 -0.04 3.93 4.01 2fbwP1 PRO 25 HA -0.07 0.00 0.42 -0.51 4.44 4.28 2fbwP1 PRO 25 HB2 -0.03 -0.04 -0.09 -0.04 2.28 2.08 2fbwP1 PRO 25 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 2fbwP1 PRO 25 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 2fbwP1 PRO 25 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2fbwP1 PRO 25 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 2fbwP1 PRO 25 HD3 0.02 0.18 0.17 -0.04 3.65 3.99 2fbwP1 HIS 26 H -0.58 -0.04 0.10 -0.55 8.41 7.36 2fbwP1 HIS 26 HA 0.06 0.27 0.88 -0.75 4.63 5.09 2fbwP1 HIS 26 HB2 -0.01 0.02 0.04 -0.04 3.26 3.27 2fbwP1 HIS 26 HB3 0.02 0.16 -0.08 -0.04 3.20 3.25 2fbwP1 HIS 26 HD2 0.03 0.38 -0.06 -0.04 6.97 7.28 2fbwP1 HIS 26 HE1 0.04 0.05 0.04 -0.04 7.75 7.84 2fbwP1 ILE 27 H -0.29 0.18 0.18 -0.55 8.25 7.76 2fbwP1 ILE 27 HA 0.06 0.12 0.42 -0.75 4.18 4.03 2fbwP1 ILE 27 HB 0.28 0.02 0.17 -0.04 1.89 2.31 2fbwP1 ILE 27 HG12 0.20 0.04 -0.02 -0.04 1.49 1.67 2fbwP1 ILE 27 HG13 0.15 0.01 0.07 -0.04 1.21 1.40 2fbwP1 ILE 27 HG23 -0.07 0.00 0.01 -0.04 0.93 0.83 2fbwP1 ILE 27 HD13 0.16 0.01 0.01 -0.04 0.88 1.02 2fbwP1 SER 28 H -0.14 -0.04 -0.15 -0.55 8.46 7.59 2fbwP1 SER 28 HA 0.07 0.18 0.47 -0.75 4.49 4.46 2fbwP1 SER 28 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 2fbwP1 SER 28 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.91 2fbwP1 ILE 29 H 0.03 0.20 -0.46 -0.55 8.25 7.47 2fbwP1 ILE 29 HA 0.03 0.26 0.98 -0.75 4.18 4.69 2fbwP1 ILE 29 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 2fbwP1 ILE 29 HG12 0.02 -0.01 -0.19 -0.04 1.49 1.27 2fbwP1 ILE 29 HG13 0.03 -0.12 -0.32 -0.04 1.21 0.76 2fbwP1 ILE 29 HG23 0.00 -0.03 -0.24 -0.04 0.93 0.63 2fbwP1 ILE 29 HD13 0.06 0.04 -0.31 -0.04 0.88 0.63 2fbwP1 TYR 30 H 0.10 0.33 0.04 -0.55 8.29 8.21 2fbwP1 TYR 30 HA -0.06 0.03 0.51 -0.75 4.56 4.28 2fbwP1 TYR 30 HB2 -0.10 0.11 0.08 -0.04 3.06 3.10 2fbwP1 TYR 30 HB3 -0.29 -0.02 -0.06 -0.04 2.98 2.56 2fbwP1 TYR 30 HD2 -0.16 0.09 -0.07 -0.04 7.15 6.97 2fbwP1 TYR 30 HE2 -0.07 -0.02 0.00 -0.04 6.85 6.73 2fbwP1 LYS 31 H -0.70 0.08 0.18 -0.55 8.42 7.42 2fbwP1 LYS 31 HA -0.01 0.06 0.49 -0.75 4.32 4.11 2fbwP1 LYS 31 HB2 -0.18 0.03 0.13 -0.04 1.87 1.81 2fbwP1 LYS 31 HB3 -0.26 -0.06 0.12 -0.04 1.79 1.56 2fbwP1 LYS 31 HG2 0.01 0.11 -0.12 -0.04 1.46 1.42 2fbwP1 LYS 31 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 2fbwP1 LYS 31 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 2fbwP1 LYS 31 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.56 2fbwP1 LYS 31 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 2fbwP1 LYS 31 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 2fbwP1 TRP 32 H 0.31 0.10 0.17 -0.55 7.97 8.01 2fbwP1 TRP 32 HA 0.12 0.12 0.59 -0.75 4.62 4.70 2fbwP1 TRP 32 HB2 0.05 -0.01 0.09 -0.04 3.23 3.32 2fbwP1 TRP 32 HB3 0.06 -0.04 0.04 -0.04 3.23 3.25 2fbwP1 TRP 32 HD1 0.05 0.01 0.04 -0.04 7.22 7.28 2fbwP1 TRP 32 HE1 0.06 0.08 -0.00 -0.04 10.20 10.29 2fbwP1 TRP 32 HE3 0.07 -0.07 0.00 -0.04 7.59 7.55 2fbwP1 TRP 32 HZ2 0.06 0.02 -0.01 -0.04 7.44 7.47 2fbwP1 TRP 32 HZ3 0.07 0.01 -0.21 -0.04 7.13 6.96 2fbwP1 TRP 32 HH2 0.06 -0.01 -0.02 -0.04 7.19 7.18 2fbwP1 SER 33 H 0.35 0.20 0.24 -0.55 8.46 8.71 2fbwP1 SER 33 HA 0.16 0.21 0.63 -0.75 4.49 4.73 2fbwP1 SER 33 HB2 0.10 0.00 0.15 -0.04 3.95 4.16 2fbwP1 SER 33 HB3 0.10 0.18 -0.11 -0.04 3.93 4.05 2fbwP1 LEU 34 H 0.12 0.21 0.15 -0.55 8.37 8.31 2fbwP1 LEU 34 HA 0.15 0.08 0.45 -0.75 4.35 4.28 2fbwP1 LEU 34 HB2 0.10 0.03 0.14 -0.04 1.64 1.87 2fbwP1 LEU 34 HB3 0.10 0.05 0.12 -0.04 1.64 1.87 2fbwP1 LEU 34 HG 0.12 -0.01 -0.11 -0.04 1.64 1.59 2fbwP1 LEU 34 HD13 0.10 -0.00 0.04 -0.04 0.93 1.03 2fbwP1 LEU 34 HD23 0.07 0.03 -0.04 -0.04 0.89 0.91 2fbwP1 PRO 35 HA 0.16 0.12 0.46 -0.51 4.44 4.68 2fbwP1 PRO 35 HB2 0.08 0.02 0.01 -0.04 2.28 2.34 2fbwP1 PRO 35 HB3 0.11 0.10 0.02 -0.04 2.02 2.22 2fbwP1 PRO 35 HG2 0.08 0.06 -0.02 -0.04 2.03 2.11 2fbwP1 PRO 35 HG3 0.11 0.13 -0.06 -0.04 2.03 2.17 2fbwP1 PRO 35 HD2 0.10 0.06 0.07 -0.04 3.68 3.87 2fbwP1 PRO 35 HD3 0.10 0.09 0.15 -0.04 3.65 3.95 2fbwP1 MET 36 H 0.16 0.10 -0.33 -0.55 8.47 7.85 2fbwP1 MET 36 HA 0.11 0.10 0.42 -0.75 4.52 4.40 2fbwP1 MET 36 HB2 0.04 0.01 0.09 -0.04 2.15 2.24 2fbwP1 MET 36 HB3 0.21 -0.03 0.14 -0.04 2.03 2.31 2fbwP1 MET 36 HG2 -0.08 -0.01 -0.07 -0.04 2.63 2.43 2fbwP1 MET 36 HG3 -0.09 0.01 0.04 -0.04 2.56 2.48 2fbwP1 MET 36 HE3 -0.44 -0.00 -0.04 -0.04 2.10 1.57 2fbwP1 ALA 37 H 0.34 0.48 -0.07 -0.55 8.40 8.61 2fbwP1 ALA 37 HA 0.40 0.04 0.48 -0.75 4.34 4.51 2fbwP1 ALA 37 HB3 0.16 0.02 0.10 -0.04 1.41 1.64 2fbwP1 MET 38 H 0.21 0.66 -0.08 -0.55 8.47 8.72 2fbwP1 MET 38 HA 0.26 0.02 0.44 -0.75 4.52 4.48 2fbwP1 MET 38 HB2 0.22 0.09 0.15 -0.04 2.15 2.57 2fbwP1 MET 38 HB3 0.29 -0.03 0.04 -0.04 2.03 2.30 2fbwP1 MET 38 HG2 0.28 -0.03 0.03 -0.04 2.63 2.87 2fbwP1 MET 38 HG3 0.18 0.10 0.07 -0.04 2.56 2.87 2fbwP1 MET 38 HE3 0.10 0.02 0.05 -0.04 2.10 2.22 2fbwP1 SER 39 H 0.23 0.38 -0.41 -0.55 8.46 8.11 2fbwP1 SER 39 HA 0.29 0.03 0.40 -0.75 4.49 4.45 2fbwP1 SER 39 HB2 0.17 0.11 0.15 -0.04 3.95 4.33 2fbwP1 SER 39 HB3 0.18 0.18 0.20 -0.04 3.93 4.44 2fbwP1 ILE 40 H 0.24 0.45 -0.03 -0.55 8.25 8.36 2fbwP1 ILE 40 HA 0.17 0.05 0.49 -0.75 4.18 4.13 2fbwP1 ILE 40 HB 0.16 -0.04 0.08 -0.04 1.89 2.05 2fbwP1 ILE 40 HG12 0.23 0.21 0.30 -0.04 1.49 2.19 2fbwP1 ILE 40 HG13 0.11 -0.01 -0.07 -0.04 1.21 1.20 2fbwP1 ILE 40 HG23 0.32 0.04 0.07 -0.04 0.93 1.32 2fbwP1 ILE 40 HD13 0.14 -0.02 0.03 -0.04 0.88 0.99 2fbwP1 THR 41 H 0.17 0.52 -0.26 -0.55 8.28 8.17 2fbwP1 THR 41 HA 0.03 -0.00 0.41 -0.75 4.39 4.08 2fbwP1 THR 41 HB 0.05 0.11 0.14 -0.04 4.32 4.58 2fbwP1 THR 41 HG23 -0.52 -0.02 -0.05 -0.04 1.22 0.59 2fbwP1 HIS 42 H 0.39 0.61 -0.14 -0.55 8.41 8.71 2fbwP1 HIS 42 HA 0.44 -0.01 0.45 -0.75 4.63 4.76 2fbwP1 HIS 42 HB2 0.31 0.09 0.12 -0.04 3.26 3.75 2fbwP1 HIS 42 HB3 0.22 0.10 0.10 -0.04 3.20 3.58 2fbwP1 HIS 42 HD2 -0.03 0.01 -0.15 -0.04 6.97 6.75 2fbwP1 HIS 42 HE1 -0.61 0.14 0.05 -0.04 7.75 7.29 2fbwP1 ARG 43 H 0.22 0.41 -0.25 -0.55 8.46 8.28 2fbwP1 ARG 43 HA 0.11 0.04 0.53 -0.75 4.34 4.26 2fbwP1 ARG 43 HB2 0.14 0.01 0.12 -0.04 1.90 2.13 2fbwP1 ARG 43 HB3 0.12 0.16 0.22 -0.04 1.80 2.26 2fbwP1 ARG 43 HG2 0.07 0.00 -0.14 -0.04 1.67 1.55 2fbwP1 ARG 43 HG3 0.06 -0.06 0.03 -0.04 1.67 1.67 2fbwP1 ARG 43 HD2 0.08 0.01 0.02 -0.04 3.22 3.29 2fbwP1 ARG 43 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 2fbwP1 GLY 44 H 0.09 0.62 0.02 -0.55 8.43 8.62 2fbwP1 GLY 44 HA2 0.03 -0.00 0.41 -0.51 4.01 3.93 2fbwP1 GLY 44 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 2fbwP1 THR 45 H 0.05 0.70 -0.10 -0.55 8.28 8.37 2fbwP1 THR 45 HA -0.02 0.01 0.47 -0.75 4.39 4.09 2fbwP1 THR 45 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2fbwP1 THR 45 HG23 0.00 0.01 0.10 -0.04 1.22 1.30 2fbwP1 GLY 46 H -0.05 0.51 -0.19 -0.55 8.43 8.15 2fbwP1 GLY 46 HA2 -0.64 -0.00 0.42 -0.51 4.01 3.28 2fbwP1 GLY 46 HA3 -0.19 0.10 0.35 -0.51 4.01 3.76 2fbwP1 VAL 47 H -0.04 0.59 -0.13 -0.55 8.24 8.11 2fbwP1 VAL 47 HA -0.04 0.02 0.47 -0.75 4.13 3.82 2fbwP1 VAL 47 HB -0.01 0.11 0.15 -0.04 2.12 2.33 2fbwP1 VAL 47 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2fbwP1 VAL 47 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 2fbwP1 ALA 48 H -0.05 0.57 -0.12 -0.55 8.40 8.26 2fbwP1 ALA 48 HA -0.02 0.00 0.44 -0.75 4.34 4.00 2fbwP1 ALA 48 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 2fbwP1 LEU 49 H -0.12 0.72 -0.11 -0.55 8.37 8.31 2fbwP1 LEU 49 HA -0.08 0.02 0.41 -0.75 4.35 3.94 2fbwP1 LEU 49 HB2 -0.24 0.13 0.17 -0.04 1.64 1.66 2fbwP1 LEU 49 HB3 -0.15 -0.06 0.03 -0.04 1.64 1.41 2fbwP1 LEU 49 HG -0.15 0.14 0.00 -0.04 1.64 1.59 2fbwP1 LEU 49 HD13 -0.34 -0.02 -0.08 -0.04 0.93 0.46 2fbwP1 LEU 49 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 2fbwP1 SER 50 H -0.09 0.49 -0.26 -0.55 8.46 8.06 2fbwP1 SER 50 HA -0.05 0.01 0.49 -0.75 4.49 4.18 2fbwP1 SER 50 HB2 -0.05 0.14 0.25 -0.04 3.95 4.24 2fbwP1 SER 50 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 2fbwP1 LEU 51 H -0.03 0.64 -0.05 -0.55 8.37 8.38 2fbwP1 LEU 51 HA -0.01 -0.00 0.47 -0.75 4.35 4.05 2fbwP1 LEU 51 HB2 -0.01 0.11 0.13 -0.04 1.64 1.82 2fbwP1 LEU 51 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.63 2fbwP1 LEU 51 HG -0.02 0.36 0.17 -0.04 1.64 2.11 2fbwP1 LEU 51 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2fbwP1 LEU 51 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2fbwP1 GLY 52 H -0.03 0.44 -0.41 -0.55 8.43 7.89 2fbwP1 GLY 52 HA2 0.01 0.01 0.45 -0.51 4.01 3.97 2fbwP1 GLY 52 HA3 -0.02 0.10 0.32 -0.51 4.01 3.91 2fbwP1 VAL 53 H -0.03 0.56 0.01 -0.55 8.24 8.24 2fbwP1 VAL 53 HA 0.02 0.00 0.45 -0.75 4.13 3.85 2fbwP1 VAL 53 HB -0.02 0.11 0.19 -0.04 2.12 2.37 2fbwP1 VAL 53 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2fbwP1 VAL 53 HG23 -0.07 0.04 0.08 -0.04 0.95 0.97 2fbwP1 SER 54 H 0.01 0.54 -0.21 -0.55 8.46 8.25 2fbwP1 SER 54 HA 0.02 0.02 0.47 -0.75 4.49 4.25 2fbwP1 SER 54 HB2 0.00 0.08 0.17 -0.04 3.95 4.16 2fbwP1 SER 54 HB3 0.00 -0.04 0.00 -0.04 3.93 3.86 2fbwP1 LEU 55 H 0.03 0.61 -0.10 -0.55 8.37 8.36 2fbwP1 LEU 55 HA 0.01 0.00 0.45 -0.75 4.35 4.05 2fbwP1 LEU 55 HB2 0.04 0.17 0.24 -0.04 1.64 2.04 2fbwP1 LEU 55 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 2fbwP1 LEU 55 HG 0.01 0.09 0.11 -0.04 1.64 1.81 2fbwP1 LEU 55 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2fbwP1 LEU 55 HD23 0.00 -0.02 0.04 -0.04 0.89 0.86 2fbwP1 PHE 56 H 0.17 0.55 -0.17 -0.55 8.34 8.34 2fbwP1 PHE 56 HA -0.04 0.03 0.52 -0.75 4.62 4.37 2fbwP1 PHE 56 HB2 -0.04 0.02 0.11 -0.04 3.15 3.19 2fbwP1 PHE 56 HB3 -0.05 0.12 0.18 -0.04 3.06 3.28 2fbwP1 PHE 56 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.16 2fbwP1 PHE 56 HE2 -0.24 -0.01 -0.03 -0.04 7.38 7.05 2fbwP1 PHE 56 HZ -0.34 -0.03 -0.01 -0.04 7.32 6.90 2fbwP1 SER 57 H 0.11 0.55 -0.12 -0.55 8.46 8.45 2fbwP1 SER 57 HA -0.12 -0.00 0.42 -0.75 4.49 4.03 2fbwP1 SER 57 HB2 0.07 0.15 0.20 -0.04 3.95 4.34 2fbwP1 SER 57 HB3 0.00 0.11 0.18 -0.04 3.93 4.18 2fbwP1 VAL 58 H -0.04 0.53 -0.20 -0.55 8.24 7.97 2fbwP1 VAL 58 HA -0.06 0.04 0.47 -0.75 4.13 3.83 2fbwP1 VAL 58 HB -0.02 0.04 0.10 -0.04 2.12 2.19 2fbwP1 VAL 58 HG13 -0.03 -0.01 0.06 -0.04 0.97 0.95 2fbwP1 VAL 58 HG23 -0.03 -0.02 0.00 -0.04 0.95 0.86 2fbwP1 ALA 59 H -0.14 0.40 -0.28 -0.55 8.40 7.83 2fbwP1 ALA 59 HA -0.10 0.01 0.53 -0.75 4.34 4.03 2fbwP1 ALA 59 HB3 -0.16 0.03 0.15 -0.04 1.41 1.39 2fbwP1 ALA 60 H -0.35 0.54 -0.12 -0.55 8.40 7.92 2fbwP1 ALA 60 HA -0.19 0.02 0.43 -0.75 4.34 3.84 2fbwP1 ALA 60 HB3 -0.38 0.02 0.11 -0.04 1.41 1.12 2fbwP1 LEU 61 H -0.11 0.22 -0.38 -0.55 8.37 7.54 2fbwP1 LEU 61 HA -0.05 0.09 0.63 -0.75 4.35 4.27 2fbwP1 LEU 61 HB2 -0.05 0.06 0.09 -0.04 1.64 1.70 2fbwP1 LEU 61 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.58 2fbwP1 LEU 61 HG -0.07 0.08 0.04 -0.04 1.64 1.65 2fbwP1 LEU 61 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2fbwP1 LEU 61 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2fbwP1 LEU 62 H -0.06 0.14 -0.29 -0.55 8.37 7.61 2fbwP1 LEU 62 HA -0.02 0.21 1.09 -0.75 4.35 4.87 2fbwP1 LEU 62 HB2 -0.04 0.03 0.11 -0.04 1.64 1.71 2fbwP1 LEU 62 HB3 -0.02 -0.10 0.03 -0.04 1.64 1.51 2fbwP1 LEU 62 HG -0.03 0.10 -0.04 -0.04 1.64 1.63 2fbwP1 LEU 62 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2fbwP1 LEU 62 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 2fbwP1 LEU 63 H -0.04 0.65 0.17 -0.55 8.37 8.60 2fbwP1 LEU 63 HA 0.03 0.01 0.52 -0.75 4.35 4.15 2fbwP1 LEU 63 HB2 -0.03 0.15 0.12 -0.04 1.64 1.84 2fbwP1 LEU 63 HB3 0.13 -0.12 0.03 -0.04 1.64 1.63 2fbwP1 LEU 63 HG -0.10 0.00 0.14 -0.04 1.64 1.65 2fbwP1 LEU 63 HD13 -0.44 -0.03 -0.02 -0.04 0.93 0.40 2fbwP1 LEU 63 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 2fbwP1 PRO 64 HA 0.02 0.11 0.46 -0.51 4.44 4.52 2fbwP1 PRO 64 HB2 0.01 -0.08 0.12 -0.04 2.28 2.29 2fbwP1 PRO 64 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2fbwP1 PRO 64 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 2fbwP1 PRO 64 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 2fbwP1 PRO 64 HD2 0.20 -0.00 0.22 -0.04 3.68 4.06 2fbwP1 PRO 64 HD3 0.07 0.15 0.28 -0.04 3.65 4.11 2fbwP1 GLU 65 H 0.17 0.03 0.00 -0.55 8.60 8.26 2fbwP1 GLU 65 HA -0.06 0.14 0.63 -0.75 4.29 4.24 2fbwP1 GLU 65 HB2 -0.55 0.01 0.01 -0.04 2.09 1.52 2fbwP1 GLU 65 HB3 -0.40 -0.10 0.14 -0.04 1.99 1.59 2fbwP1 GLU 65 HG2 -0.25 -0.02 0.03 -0.04 2.34 2.05 2fbwP1 GLU 65 HG3 -1.18 0.00 -0.00 -0.04 2.34 1.11 2fbwP1 GLN 66 H 0.02 0.03 0.16 -0.55 8.47 8.13 2fbwP1 GLN 66 HA 0.17 0.29 0.68 -0.75 4.36 4.76 2fbwP1 GLN 66 HB2 0.09 -0.10 0.07 -0.04 2.15 2.17 2fbwP1 GLN 66 HB3 0.13 -0.04 0.16 -0.04 2.02 2.23 2fbwP1 GLN 66 HG2 0.05 0.11 -0.06 -0.04 2.40 2.46 2fbwP1 GLN 66 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 2fbwP1 GLN 66 HE21 0.04 0.02 0.03 -0.04 6.97 7.01 2fbwP1 GLN 66 HE22 0.04 -0.04 0.03 -0.04 7.69 7.68 2fbwP1 PHE 67 H 0.32 0.19 0.15 -0.55 8.34 8.45 2fbwP1 PHE 67 HA 0.29 0.09 0.30 -0.75 4.62 4.54 2fbwP1 PHE 67 HB2 0.12 0.06 0.15 -0.04 3.15 3.44 2fbwP1 PHE 67 HB3 0.11 0.03 0.11 -0.04 3.06 3.27 2fbwP1 PHE 67 HD2 0.11 0.02 -0.03 -0.04 7.28 7.34 2fbwP1 PHE 67 HE2 0.11 0.02 -0.03 -0.04 7.38 7.44 2fbwP1 PHE 67 HZ 0.07 0.03 -0.03 -0.04 7.32 7.34 2fbwP1 PRO 68 HA -0.08 0.07 0.43 -0.51 4.44 4.35 2fbwP1 PRO 68 HB2 0.05 0.03 0.01 -0.04 2.28 2.32 2fbwP1 PRO 68 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 2fbwP1 PRO 68 HG2 0.09 0.08 0.05 -0.04 2.03 2.22 2fbwP1 PRO 68 HG3 0.13 0.07 0.06 -0.04 2.03 2.26 2fbwP1 PRO 68 HD2 0.15 0.06 -0.04 -0.04 3.68 3.81 2fbwP1 PRO 68 HD3 0.28 0.10 0.15 -0.04 3.65 4.15 2fbwP1 HIS 69 H 0.08 0.21 -0.41 -0.55 8.41 7.75 2fbwP1 HIS 69 HA -0.12 0.04 0.38 -0.75 4.63 4.17 2fbwP1 HIS 69 HB2 -0.15 -0.05 0.10 -0.04 3.26 3.12 2fbwP1 HIS 69 HB3 -0.31 0.29 0.12 -0.04 3.20 3.25 2fbwP1 HIS 69 HD2 -0.14 -0.00 0.02 -0.04 6.97 6.81 2fbwP1 HIS 69 HE1 -0.25 0.02 -0.05 -0.04 7.75 7.42 2fbwP1 TYR 70 H -0.02 0.36 -0.07 -0.55 8.29 8.01 2fbwP1 TYR 70 HA -0.26 0.03 0.47 -0.75 4.56 4.05 2fbwP1 TYR 70 HB2 -0.15 0.09 0.05 -0.04 3.06 3.01 2fbwP1 TYR 70 HB3 -0.07 -0.01 0.03 -0.04 2.98 2.89 2fbwP1 TYR 70 HD2 0.07 0.03 -0.08 -0.04 7.15 7.13 2fbwP1 TYR 70 HE2 0.09 0.15 -0.22 -0.04 6.85 6.84 2fbwP1 VAL 71 H -0.24 0.42 -0.24 -0.55 8.24 7.63 2fbwP1 VAL 71 HA -0.18 0.04 0.44 -0.75 4.13 3.68 2fbwP1 VAL 71 HB -0.19 0.11 0.18 -0.04 2.12 2.18 2fbwP1 VAL 71 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.74 2fbwP1 VAL 71 HG23 -0.63 0.05 -0.03 -0.04 0.95 0.30 2fbwP1 ALA 72 H -0.16 0.63 -0.05 -0.55 8.40 8.28 2fbwP1 ALA 72 HA -0.08 -0.00 0.40 -0.75 4.34 3.90 2fbwP1 ALA 72 HB3 -0.12 0.03 0.11 -0.04 1.41 1.40 2fbwP1 VAL 73 H -0.29 0.54 -0.09 -0.55 8.24 7.85 2fbwP1 VAL 73 HA -0.13 0.00 0.36 -0.75 4.13 3.61 2fbwP1 VAL 73 HB -0.16 0.09 0.14 -0.04 2.12 2.15 2fbwP1 VAL 73 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 2fbwP1 VAL 73 HG23 -0.56 0.11 0.05 -0.04 0.95 0.51 2fbwP1 VAL 74 H -0.08 0.48 -0.31 -0.55 8.24 7.79 2fbwP1 VAL 74 HA -0.02 0.00 0.42 -0.75 4.13 3.78 2fbwP1 VAL 74 HB -0.04 0.15 0.19 -0.04 2.12 2.38 2fbwP1 VAL 74 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 2fbwP1 VAL 74 HG23 -0.01 0.08 0.07 -0.04 0.95 1.05 2fbwP1 LYS 75 H -0.05 0.57 0.00 -0.55 8.42 8.39 2fbwP1 LYS 75 HA -0.02 -0.02 0.43 -0.75 4.32 3.95 2fbwP1 LYS 75 HB2 -0.04 0.08 0.18 -0.04 1.87 2.05 2fbwP1 LYS 75 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2fbwP1 LYS 75 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 2fbwP1 LYS 75 HG3 -0.03 0.11 0.07 -0.04 1.46 1.57 2fbwP1 LYS 75 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.52 2fbwP1 LYS 75 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 2fbwP1 LYS 75 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2fbwP1 LYS 75 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2fbwP1 SER 76 H -0.04 0.60 -0.27 -0.55 8.46 8.20 2fbwP1 SER 76 HA -0.02 -0.00 0.39 -0.75 4.49 4.10 2fbwP1 SER 76 HB2 -0.03 -0.09 0.08 -0.04 3.95 3.88 2fbwP1 SER 76 HB3 -0.04 0.01 0.08 -0.04 3.93 3.93 2fbwP1 LEU 77 H -0.02 0.42 -0.34 -0.55 8.37 7.89 2fbwP1 LEU 77 HA -0.01 0.05 0.47 -0.75 4.35 4.11 2fbwP1 LEU 77 HB2 -0.00 0.08 0.08 -0.04 1.64 1.75 2fbwP1 LEU 77 HB3 -0.00 -0.09 0.08 -0.04 1.64 1.60 2fbwP1 LEU 77 HG -0.01 0.27 0.11 -0.04 1.64 1.97 2fbwP1 LEU 77 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 2fbwP1 LEU 77 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.78 2fbwP1 SER 78 H -0.01 0.42 -0.45 -0.55 8.46 7.87 2fbwP1 SER 78 HA -0.00 0.04 0.32 -0.75 4.49 4.09 2fbwP1 SER 78 HB2 -0.00 0.09 -0.06 -0.04 3.95 3.94 2fbwP1 SER 78 HB3 0.00 -0.09 0.14 -0.04 3.93 3.94 2fbwP1 LEU 79 H 0.00 0.08 -0.12 -0.55 8.37 7.79 2fbwP1 LEU 79 HA 0.01 0.10 0.49 -0.75 4.35 4.20 2fbwP1 LEU 79 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.58 2fbwP1 LEU 79 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 2fbwP1 LEU 79 HG 0.00 0.04 -0.10 -0.04 1.64 1.54 2fbwP1 LEU 79 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2fbwP1 LEU 79 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 2fbwP1 SER 80 H 0.01 0.08 0.17 -0.55 8.46 8.18 2fbwP1 SER 80 HA 0.01 0.20 0.44 -0.75 4.49 4.39 2fbwP1 SER 80 HB2 0.01 0.13 0.19 -0.04 3.95 4.23 2fbwP1 SER 80 HB3 0.02 -0.10 0.19 -0.04 3.93 3.99 2fbwP1 PRO 81 HA 0.04 0.13 0.40 -0.51 4.44 4.50 2fbwP1 PRO 81 HB2 0.00 0.00 0.03 -0.04 2.28 2.28 2fbwP1 PRO 81 HB3 0.02 0.09 0.11 -0.04 2.02 2.19 2fbwP1 PRO 81 HG2 0.00 0.05 0.10 -0.04 2.03 2.15 2fbwP1 PRO 81 HG3 0.01 0.13 0.12 -0.04 2.03 2.25 2fbwP1 PRO 81 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2fbwP1 PRO 81 HD3 0.01 0.23 0.27 -0.04 3.65 4.12 2fbwP1 ALA 82 H 0.02 0.11 -0.21 -0.55 8.40 7.77 2fbwP1 ALA 82 HA 0.04 0.16 0.52 -0.75 4.34 4.30 2fbwP1 ALA 82 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2fbwP1 LEU 83 H 0.04 0.10 -0.14 -0.55 8.37 7.82 2fbwP1 LEU 83 HA 0.05 0.06 0.44 -0.75 4.35 4.14 2fbwP1 LEU 83 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 2fbwP1 LEU 83 HB3 0.03 0.10 0.14 -0.04 1.64 1.87 2fbwP1 LEU 83 HG 0.03 0.06 -0.33 -0.04 1.64 1.36 2fbwP1 LEU 83 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 2fbwP1 LEU 83 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2fbwP1 ILE 84 H 0.06 0.47 -0.27 -0.55 8.25 7.96 2fbwP1 ILE 84 HA 0.05 0.02 0.32 -0.75 4.18 3.82 2fbwP1 ILE 84 HB 0.07 0.07 0.08 -0.04 1.89 2.07 2fbwP1 ILE 84 HG12 0.03 -0.05 -0.06 -0.04 1.49 1.38 2fbwP1 ILE 84 HG13 0.04 0.12 -0.19 -0.04 1.21 1.13 2fbwP1 ILE 84 HG23 0.07 0.01 -0.17 -0.04 0.93 0.79 2fbwP1 ILE 84 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.75 2fbwP1 TYR 85 H 0.19 0.33 -0.31 -0.55 8.29 7.96 2fbwP1 TYR 85 HA 0.06 0.14 0.46 -0.75 4.56 4.46 2fbwP1 TYR 85 HB2 0.03 0.09 0.17 -0.04 3.06 3.31 2fbwP1 TYR 85 HB3 0.02 0.07 0.24 -0.04 2.98 3.26 2fbwP1 TYR 85 HD2 0.02 0.09 -0.16 -0.04 7.15 7.06 2fbwP1 TYR 85 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.66 2fbwP1 SER 86 H 0.17 0.55 -0.12 -0.55 8.46 8.50 2fbwP1 SER 86 HA 0.01 0.01 0.44 -0.75 4.49 4.20 2fbwP1 SER 86 HB2 0.06 0.12 0.18 -0.04 3.95 4.27 2fbwP1 SER 86 HB3 0.04 -0.06 0.03 -0.04 3.93 3.90 2fbwP1 ALA 87 H 0.04 0.56 -0.17 -0.55 8.40 8.29 2fbwP1 ALA 87 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 2fbwP1 ALA 87 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 2fbwP1 LYS 88 H -0.01 0.46 -0.26 -0.55 8.42 8.06 2fbwP1 LYS 88 HA -0.01 -0.01 0.47 -0.75 4.32 4.03 2fbwP1 LYS 88 HB2 -0.10 0.21 0.29 -0.04 1.87 2.23 2fbwP1 LYS 88 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.71 2fbwP1 LYS 88 HG2 0.02 -0.10 0.06 -0.04 1.46 1.39 2fbwP1 LYS 88 HG3 0.03 0.17 0.10 -0.04 1.46 1.72 2fbwP1 LYS 88 HD2 0.07 0.10 0.08 -0.04 1.69 1.91 2fbwP1 LYS 88 HD3 0.04 -0.01 0.11 -0.04 1.68 1.77 2fbwP1 LYS 88 HE2 0.04 -0.08 0.01 -0.04 2.99 2.92 2fbwP1 LYS 88 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.93 2fbwP1 PHE 89 H -0.03 0.54 -0.11 -0.55 8.34 8.18 2fbwP1 PHE 89 HA -0.09 0.04 0.44 -0.75 4.62 4.26 2fbwP1 PHE 89 HB2 -0.38 0.07 0.16 -0.04 3.15 2.96 2fbwP1 PHE 89 HB3 -0.13 0.11 0.21 -0.04 3.06 3.21 2fbwP1 PHE 89 HD2 -0.11 0.06 -0.15 -0.04 7.28 7.04 2fbwP1 PHE 89 HE2 -0.17 -0.00 -0.10 -0.04 7.38 7.07 2fbwP1 PHE 89 HZ 0.07 -0.02 -0.02 -0.04 7.32 7.31 2fbwP1 ALA 90 H 0.13 0.59 -0.02 -0.55 8.40 8.55 2fbwP1 ALA 90 HA 0.09 -0.04 0.36 -0.75 4.34 4.00 2fbwP1 ALA 90 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2fbwP1 LEU 91 H 0.01 0.41 -0.42 -0.55 8.37 7.81 2fbwP1 LEU 91 HA 0.00 0.05 0.57 -0.75 4.35 4.21 2fbwP1 LEU 91 HB2 -0.01 0.12 0.21 -0.04 1.64 1.92 2fbwP1 LEU 91 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.49 2fbwP1 LEU 91 HG 0.01 0.14 0.04 -0.04 1.64 1.79 2fbwP1 LEU 91 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 2fbwP1 LEU 91 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2fbwP1 VAL 92 H -0.07 0.62 0.04 -0.55 8.24 8.28 2fbwP1 VAL 92 HA -0.06 0.03 0.55 -0.75 4.13 3.90 2fbwP1 VAL 92 HB -0.06 0.05 0.10 -0.04 2.12 2.18 2fbwP1 VAL 92 HG13 -0.17 0.03 0.03 -0.04 0.97 0.82 2fbwP1 VAL 92 HG23 -0.05 -0.04 0.02 -0.04 0.95 0.83 2fbwP1 PHE 93 H -0.06 0.61 -0.15 -0.55 8.34 8.19 2fbwP1 PHE 93 HA -0.21 -0.02 0.33 -0.75 4.62 3.97 2fbwP1 PHE 93 HB2 -0.45 0.16 0.09 -0.04 3.15 2.91 2fbwP1 PHE 93 HB3 -0.11 0.09 0.11 -0.04 3.06 3.11 2fbwP1 PHE 93 HD2 -0.23 0.04 -0.07 -0.04 7.28 6.98 2fbwP1 PHE 93 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.28 2fbwP1 PHE 93 HZ 0.10 -0.02 -0.04 -0.04 7.32 7.32 2fbwP1 PRO 94 HA -0.02 -0.01 0.48 -0.51 4.44 4.37 2fbwP1 PRO 94 HB2 -0.02 0.02 0.02 -0.04 2.28 2.27 2fbwP1 PRO 94 HB3 0.04 -0.00 0.12 -0.04 2.02 2.14 2fbwP1 PRO 94 HG2 -0.01 0.10 0.06 -0.04 2.03 2.14 2fbwP1 PRO 94 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 2fbwP1 PRO 94 HD2 0.07 0.25 -0.15 -0.04 3.68 3.81 2fbwP1 PRO 94 HD3 0.19 0.06 0.13 -0.04 3.65 3.99 2fbwP1 LEU 95 H -0.05 0.34 -0.33 -0.55 8.37 7.77 2fbwP1 LEU 95 HA -0.05 0.03 0.44 -0.75 4.35 4.02 2fbwP1 LEU 95 HB2 -0.07 0.01 0.09 -0.04 1.64 1.63 2fbwP1 LEU 95 HB3 -0.07 0.15 0.13 -0.04 1.64 1.80 2fbwP1 LEU 95 HG -0.10 -0.01 -0.21 -0.04 1.64 1.27 2fbwP1 LEU 95 HD13 -0.08 -0.02 0.06 -0.04 0.93 0.85 2fbwP1 LEU 95 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 2fbwP1 SER 96 H -0.10 0.60 -0.09 -0.55 8.46 8.32 2fbwP1 SER 96 HA -0.12 0.01 0.52 -0.75 4.49 4.15 2fbwP1 SER 96 HB2 -0.05 0.10 0.09 -0.04 3.95 4.05 2fbwP1 SER 96 HB3 -0.13 0.08 0.17 -0.04 3.93 4.02 2fbwP1 TYR 97 H -0.11 0.70 0.01 -0.55 8.29 8.34 2fbwP1 TYR 97 HA -0.02 0.02 0.41 -0.75 4.56 4.22 2fbwP1 TYR 97 HB2 -0.52 0.04 0.10 -0.04 3.06 2.65 2fbwP1 TYR 97 HB3 -0.16 0.09 0.19 -0.04 2.98 3.06 2fbwP1 TYR 97 HD2 -0.00 0.03 -0.11 -0.04 7.15 7.03 2fbwP1 TYR 97 HE2 0.14 -0.01 -0.14 -0.04 6.85 6.80 2fbwP1 HIS 98 H 0.19 0.64 -0.05 -0.55 8.41 8.64 2fbwP1 HIS 98 HA 0.03 -0.02 0.34 -0.75 4.63 4.22 2fbwP1 HIS 98 HB2 -0.03 0.06 0.11 -0.04 3.26 3.36 2fbwP1 HIS 98 HB3 -0.08 0.08 0.07 -0.04 3.20 3.23 2fbwP1 HIS 98 HD2 -0.08 0.02 -0.15 -0.04 6.97 6.71 2fbwP1 HIS 98 HE1 -0.37 0.01 0.06 -0.04 7.75 7.41 2fbwP1 THR 99 H -0.05 0.41 -0.43 -0.55 8.28 7.67 2fbwP1 THR 99 HA -0.13 0.02 0.49 -0.75 4.39 4.02 2fbwP1 THR 99 HB -0.44 0.08 0.22 -0.04 4.32 4.14 2fbwP1 THR 99 HG23 -0.52 -0.03 -0.09 -0.04 1.22 0.54 2fbwP1 TRP 100 H -0.13 0.69 0.05 -0.55 7.97 8.03 2fbwP1 TRP 100 HA -0.13 0.03 0.50 -0.75 4.62 4.27 2fbwP1 TRP 100 HB2 -0.22 0.13 0.20 -0.04 3.23 3.30 2fbwP1 TRP 100 HB3 -0.17 -0.09 0.06 -0.04 3.23 2.99 2fbwP1 TRP 100 HD1 -0.13 0.11 -0.11 -0.04 7.22 7.05 2fbwP1 TRP 100 HE1 -0.06 -0.00 -0.06 -0.04 10.20 10.03 2fbwP1 TRP 100 HE3 -0.10 -0.03 0.04 -0.04 7.59 7.45 2fbwP1 TRP 100 HZ2 -0.04 0.00 0.00 -0.04 7.44 7.36 2fbwP1 TRP 100 HZ3 -0.06 -0.01 -0.01 -0.04 7.13 7.01 2fbwP1 TRP 100 HH2 -0.04 0.00 -0.01 -0.04 7.19 7.10 2fbwP1 ASN 101 H -0.15 0.76 -0.01 -0.55 8.53 8.59 2fbwP1 ASN 101 HA -0.19 -0.00 0.43 -0.75 4.76 4.25 2fbwP1 ASN 101 HB2 -0.59 0.07 0.09 -0.04 2.88 2.40 2fbwP1 ASN 101 HB3 0.09 0.06 0.02 -0.04 2.79 2.93 2fbwP1 ASN 101 HD21 0.15 -0.03 -0.08 -0.04 7.03 7.03 2fbwP1 ASN 101 HD22 0.31 0.01 -0.03 -0.04 7.74 7.99 2fbwP1 GLY 102 H -0.08 0.47 -0.38 -0.55 8.43 7.91 2fbwP1 GLY 102 HA2 -0.08 -0.03 0.44 -0.51 4.01 3.83 2fbwP1 GLY 102 HA3 -0.07 0.15 0.35 -0.51 4.01 3.93 2fbwP1 ILE 103 H -0.09 0.48 -0.23 -0.55 8.25 7.86 2fbwP1 ILE 103 HA -0.07 -0.00 0.46 -0.75 4.18 3.81 2fbwP1 ILE 103 HB 0.00 0.20 0.19 -0.04 1.89 2.25 2fbwP1 ILE 103 HG12 -0.09 -0.06 0.05 -0.04 1.49 1.35 2fbwP1 ILE 103 HG13 -0.15 0.19 0.12 -0.04 1.21 1.33 2fbwP1 ILE 103 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.75 2fbwP1 ILE 103 HD13 -0.18 -0.03 0.00 -0.04 0.88 0.64 2fbwP1 ARG 104 H -0.17 0.39 -0.28 -0.55 8.46 7.84 2fbwP1 ARG 104 HA -0.44 -0.02 0.39 -0.75 4.34 3.52 2fbwP1 ARG 104 HB2 -0.33 0.02 0.14 -0.04 1.90 1.68 2fbwP1 ARG 104 HB3 -0.47 0.25 0.23 -0.04 1.80 1.77 2fbwP1 ARG 104 HG2 -1.71 -0.00 -0.12 -0.04 1.67 -0.20 2fbwP1 ARG 104 HG3 -0.81 -0.05 0.01 -0.04 1.67 0.78 2fbwP1 ARG 104 HD2 -0.32 0.05 -0.17 -0.04 3.22 2.75 2fbwP1 ARG 104 HD3 -0.38 0.01 -0.02 -0.04 3.22 2.80 2fbwP1 HIS 105 H -0.17 0.57 -0.10 -0.55 8.41 8.16 2fbwP1 HIS 105 HA 0.09 -0.01 0.42 -0.75 4.63 4.38 2fbwP1 HIS 105 HB2 -0.15 0.18 0.22 -0.04 3.26 3.47 2fbwP1 HIS 105 HB3 0.02 -0.04 -0.03 -0.04 3.20 3.10 2fbwP1 HIS 105 HD2 -0.62 0.10 -0.09 -0.04 6.97 6.31 2fbwP1 HIS 105 HE1 0.12 -0.02 -0.01 -0.04 7.75 7.79 2fbwP1 LEU 106 H -0.02 0.52 -0.13 -0.55 8.37 8.20 2fbwP1 LEU 106 HA 0.07 0.01 0.48 -0.75 4.35 4.16 2fbwP1 LEU 106 HB2 -0.03 0.10 0.15 -0.04 1.64 1.81 2fbwP1 LEU 106 HB3 0.00 -0.05 0.04 -0.04 1.64 1.60 2fbwP1 LEU 106 HG 0.00 0.14 0.06 -0.04 1.64 1.80 2fbwP1 LEU 106 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 2fbwP1 LEU 106 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2fbwP1 VAL 107 H -0.14 0.54 -0.22 -0.55 8.24 7.88 2fbwP1 VAL 107 HA -0.02 0.02 0.54 -0.75 4.13 3.91 2fbwP1 VAL 107 HB -0.31 0.19 0.17 -0.04 2.12 2.13 2fbwP1 VAL 107 HG13 -0.11 -0.00 -0.12 -0.04 0.97 0.70 2fbwP1 VAL 107 HG23 -0.10 0.03 0.01 -0.04 0.95 0.85 2fbwP1 TRP 108 H -0.07 0.44 -0.15 -0.55 7.97 7.64 2fbwP1 TRP 108 HA -0.12 0.18 0.47 -0.75 4.62 4.39 2fbwP1 TRP 108 HB2 -0.10 0.16 0.21 -0.04 3.23 3.46 2fbwP1 TRP 108 HB3 0.02 -0.08 -0.05 -0.04 3.23 3.09 2fbwP1 TRP 108 HD1 -0.97 0.17 -0.14 -0.04 7.22 6.24 2fbwP1 TRP 108 HE1 -0.52 0.27 -0.05 -0.04 10.20 9.86 2fbwP1 TRP 108 HE3 -0.53 0.01 -0.01 -0.04 7.59 7.01 2fbwP1 TRP 108 HZ2 -0.22 -0.05 0.01 -0.04 7.44 7.14 2fbwP1 TRP 108 HZ3 -0.79 -0.02 -0.05 -0.04 7.13 6.23 2fbwP1 TRP 108 HH2 -0.21 -0.05 -0.03 -0.04 7.19 6.86 2fbwP1 ASP 109 H 0.22 0.50 -0.12 -0.55 8.40 8.45 2fbwP1 ASP 109 HA 0.21 0.03 0.48 -0.75 4.63 4.60 2fbwP1 ASP 109 HB2 0.11 0.11 0.14 -0.04 2.71 3.04 2fbwP1 ASP 109 HB3 0.10 -0.05 0.11 -0.04 2.70 2.82 2fbwP1 MET 110 H 0.14 0.29 -0.68 -0.55 8.47 7.67 2fbwP1 MET 110 HA 0.07 0.08 0.60 -0.75 4.52 4.52 2fbwP1 MET 110 HB2 0.07 0.05 0.07 -0.04 2.15 2.30 2fbwP1 MET 110 HB3 0.05 -0.08 0.15 -0.04 2.03 2.11 2fbwP1 MET 110 HG2 0.04 -0.05 -0.02 -0.04 2.63 2.56 2fbwP1 MET 110 HG3 0.04 0.42 0.21 -0.04 2.56 3.19 2fbwP1 MET 110 HE3 0.01 -0.02 0.02 -0.04 2.10 2.07 2fbwP1 GLY 111 H 0.27 0.46 -0.67 -0.55 8.43 7.95 2fbwP1 GLY 111 HA2 0.34 0.06 0.28 -0.51 4.01 4.19 2fbwP1 GLY 111 HA3 0.13 0.01 0.43 -0.51 4.01 4.08 2fbwP1 LYS 112 H 0.25 0.51 0.05 -0.55 8.42 8.67 2fbwP1 LYS 112 HA 0.21 0.11 1.02 -0.75 4.32 4.90 2fbwP1 LYS 112 HB2 0.05 0.09 -0.02 -0.04 1.87 1.95 2fbwP1 LYS 112 HB3 0.05 -0.11 0.01 -0.04 1.79 1.71 2fbwP1 LYS 112 HG2 0.07 -0.03 -0.09 -0.04 1.46 1.37 2fbwP1 LYS 112 HG3 0.10 0.14 -0.42 -0.04 1.46 1.24 2fbwP1 LYS 112 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 2fbwP1 LYS 112 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 2fbwP1 LYS 112 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2fbwP1 LYS 112 HE3 0.04 0.15 -0.02 -0.04 2.99 3.12 2fbwP1 GLY 113 H 0.13 0.10 0.15 -0.55 8.43 8.25 2fbwP1 GLY 113 HA2 0.06 -0.06 0.30 -0.51 4.01 3.80 2fbwP1 GLY 113 HA3 -0.01 0.17 0.43 -0.51 4.01 4.10 2fbwP1 PHE 114 H 0.30 0.09 -0.05 -0.55 8.34 8.13 2fbwP1 PHE 114 HA 0.11 0.26 0.67 -0.75 4.62 4.91 2fbwP1 PHE 114 HB2 0.03 0.01 -0.01 -0.04 3.15 3.15 2fbwP1 PHE 114 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.99 2fbwP1 PHE 114 HD2 -0.06 -0.02 -0.23 -0.04 7.28 6.93 2fbwP1 PHE 114 HE2 -0.17 0.08 -0.02 -0.04 7.38 7.23 2fbwP1 PHE 114 HZ -0.12 0.02 -0.08 -0.04 7.32 7.11 2fbwP1 LYS 115 H 0.13 0.02 -0.08 -0.55 8.42 7.94 2fbwP1 LYS 115 HA 0.08 0.15 0.52 -0.75 4.32 4.32 2fbwP1 LYS 115 HB2 0.06 -0.07 0.10 -0.04 1.87 1.93 2fbwP1 LYS 115 HB3 0.05 -0.07 0.05 -0.04 1.79 1.78 2fbwP1 LYS 115 HG2 0.06 0.08 0.06 -0.04 1.46 1.62 2fbwP1 LYS 115 HG3 0.08 0.00 0.07 -0.04 1.46 1.57 2fbwP1 LYS 115 HD2 0.04 0.08 0.03 -0.04 1.69 1.80 2fbwP1 LYS 115 HD3 0.04 -0.00 0.03 -0.04 1.68 1.71 2fbwP1 LYS 115 HE2 0.03 -0.15 0.02 -0.04 2.99 2.86 2fbwP1 LYS 115 HE3 0.03 0.03 0.05 -0.04 2.99 3.06 2fbwP1 LEU 116 H 0.05 0.20 0.20 -0.55 8.37 8.28 2fbwP1 LEU 116 HA 0.05 0.13 0.34 -0.75 4.35 4.11 2fbwP1 LEU 116 HB2 0.03 0.03 0.21 -0.04 1.64 1.87 2fbwP1 LEU 116 HB3 0.03 0.02 0.01 -0.04 1.64 1.66 2fbwP1 LEU 116 HG 0.03 -0.02 0.04 -0.04 1.64 1.66 2fbwP1 LEU 116 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 2fbwP1 LEU 116 HD23 0.02 0.02 0.04 -0.04 0.89 0.93 2fbwP1 SER 117 H 0.04 0.08 -0.24 -0.55 8.46 7.79 2fbwP1 SER 117 HA 0.03 0.10 0.47 -0.75 4.49 4.34 2fbwP1 SER 117 HB2 0.02 0.06 0.03 -0.04 3.95 4.02 2fbwP1 SER 117 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 2fbwP1 GLN 118 H 0.05 0.17 -0.25 -0.55 8.47 7.89 2fbwP1 GLN 118 HA 0.02 0.05 0.49 -0.75 4.36 4.16 2fbwP1 GLN 118 HB2 0.07 0.17 -0.10 -0.04 2.15 2.25 2fbwP1 GLN 118 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2fbwP1 GLN 118 HG2 0.02 0.06 -0.00 -0.04 2.40 2.44 2fbwP1 GLN 118 HG3 0.04 -0.11 0.03 -0.04 2.39 2.31 2fbwP1 GLN 118 HE21 0.05 0.03 0.04 -0.04 6.97 7.05 2fbwP1 GLN 118 HE22 0.03 0.06 0.02 -0.04 7.69 7.75 2fbwP1 VAL 119 H 0.08 0.50 -0.21 -0.55 8.24 8.07 2fbwP1 VAL 119 HA 0.23 0.11 0.39 -0.75 4.13 4.11 2fbwP1 VAL 119 HB 0.08 0.05 0.10 -0.04 2.12 2.30 2fbwP1 VAL 119 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.94 2fbwP1 VAL 119 HG23 0.09 0.04 -0.09 -0.04 0.95 0.96 2fbwP1 GLU 120 H 0.06 0.47 -0.16 -0.55 8.60 8.43 2fbwP1 GLU 120 HA 0.07 0.00 0.50 -0.75 4.29 4.11 2fbwP1 GLU 120 HB2 0.04 0.08 0.16 -0.04 2.09 2.33 2fbwP1 GLU 120 HB3 0.04 -0.03 0.04 -0.04 1.99 1.99 2fbwP1 GLU 120 HG2 0.06 0.04 0.09 -0.04 2.34 2.49 2fbwP1 GLU 120 HG3 0.04 -0.01 0.04 -0.04 2.34 2.38 2fbwP1 GLN 121 H 0.02 0.55 -0.10 -0.55 8.47 8.39 2fbwP1 GLN 121 HA -0.00 0.01 0.46 -0.75 4.36 4.07 2fbwP1 GLN 121 HB2 -0.00 0.08 0.25 -0.04 2.15 2.44 2fbwP1 GLN 121 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.95 2fbwP1 GLN 121 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 2fbwP1 GLN 121 HG3 0.01 -0.04 0.06 -0.04 2.39 2.37 2fbwP1 GLN 121 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.84 2fbwP1 GLN 121 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2fbwP1 SER 122 H -0.03 0.82 -0.02 -0.55 8.46 8.69 2fbwP1 SER 122 HA -0.10 -0.01 0.39 -0.75 4.49 4.01 2fbwP1 SER 122 HB2 -0.25 -0.04 0.08 -0.04 3.95 3.69 2fbwP1 SER 122 HB3 -0.14 0.02 0.14 -0.04 3.93 3.91 2fbwP1 GLY 123 H -0.01 0.42 -0.36 -0.55 8.43 7.94 2fbwP1 GLY 123 HA2 -0.04 0.02 0.44 -0.51 4.01 3.93 2fbwP1 GLY 123 HA3 0.04 0.06 0.29 -0.51 4.01 3.88 2fbwP1 VAL 124 H -0.00 0.48 -0.14 -0.55 8.24 8.03 2fbwP1 VAL 124 HA 0.02 0.02 0.54 -0.75 4.13 3.96 2fbwP1 VAL 124 HB -0.01 0.14 0.20 -0.04 2.12 2.41 2fbwP1 VAL 124 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.83 2fbwP1 VAL 124 HG23 0.03 0.01 0.05 -0.04 0.95 0.99 2fbwP1 VAL 125 H -0.06 0.56 -0.07 -0.55 8.24 8.12 2fbwP1 VAL 125 HA -0.10 0.01 0.44 -0.75 4.13 3.72 2fbwP1 VAL 125 HB -0.12 0.12 0.17 -0.04 2.12 2.26 2fbwP1 VAL 125 HG13 -0.18 -0.01 -0.10 -0.04 0.97 0.64 2fbwP1 VAL 125 HG23 -0.08 0.04 0.02 -0.04 0.95 0.89 2fbwP1 VAL 126 H -0.11 0.60 -0.16 -0.55 8.24 8.02 2fbwP1 VAL 126 HA -0.22 -0.00 0.37 -0.75 4.13 3.52 2fbwP1 VAL 126 HB -0.10 0.12 0.16 -0.04 2.12 2.27 2fbwP1 VAL 126 HG13 -0.20 -0.03 -0.12 -0.04 0.97 0.58 2fbwP1 VAL 126 HG23 -0.13 0.01 -0.05 -0.04 0.95 0.74 2fbwP1 LEU 127 H -0.03 0.38 -0.35 -0.55 8.37 7.83 2fbwP1 LEU 127 HA 0.10 0.03 0.48 -0.75 4.35 4.21 2fbwP1 LEU 127 HB2 0.04 0.13 0.17 -0.04 1.64 1.95 2fbwP1 LEU 127 HB3 0.11 -0.05 0.04 -0.04 1.64 1.70 2fbwP1 LEU 127 HG 0.10 0.31 0.11 -0.04 1.64 2.13 2fbwP1 LEU 127 HD13 0.10 -0.03 0.00 -0.04 0.93 0.96 2fbwP1 LEU 127 HD23 0.29 -0.02 -0.01 -0.04 0.89 1.10 2fbwP1 ILE 128 H -0.07 0.48 -0.08 -0.55 8.25 8.03 2fbwP1 ILE 128 HA -0.01 0.04 0.53 -0.75 4.18 3.99 2fbwP1 ILE 128 HB -0.11 0.09 0.20 -0.04 1.89 2.03 2fbwP1 ILE 128 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 2fbwP1 ILE 128 HG13 -0.02 0.11 0.09 -0.04 1.21 1.34 2fbwP1 ILE 128 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2fbwP1 ILE 128 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 2fbwP1 LEU 129 H -0.32 0.68 0.02 -0.55 8.37 8.20 2fbwP1 LEU 129 HA -0.44 -0.01 0.41 -0.75 4.35 3.56 2fbwP1 LEU 129 HB2 -1.04 0.10 0.12 -0.04 1.64 0.78 2fbwP1 LEU 129 HB3 -2.34 -0.03 0.02 -0.04 1.64 -0.76 2fbwP1 LEU 129 HG -0.49 0.10 0.07 -0.04 1.64 1.28 2fbwP1 LEU 129 HD13 -0.90 -0.01 -0.05 -0.04 0.93 -0.07 2fbwP1 LEU 129 HD23 -0.59 -0.02 0.02 -0.04 0.89 0.26 2fbwP1 THR 130 H -0.22 0.43 -0.41 -0.55 8.28 7.52 2fbwP1 THR 130 HA 0.11 0.00 0.35 -0.75 4.39 4.10 2fbwP1 THR 130 HB 0.06 0.12 0.14 -0.04 4.32 4.60 2fbwP1 THR 130 HG23 -0.30 -0.04 -0.10 -0.04 1.22 0.74 2fbwP1 LEU 131 H 0.07 0.46 -0.14 -0.55 8.37 8.21 2fbwP1 LEU 131 HA 0.35 0.04 0.50 -0.75 4.35 4.48 2fbwP1 LEU 131 HB2 0.11 0.08 0.20 -0.04 1.64 1.99 2fbwP1 LEU 131 HB3 0.19 -0.05 0.04 -0.04 1.64 1.77 2fbwP1 LEU 131 HG 0.29 0.10 0.09 -0.04 1.64 2.09 2fbwP1 LEU 131 HD13 0.13 -0.02 -0.00 -0.04 0.93 1.00 2fbwP1 LEU 131 HD23 0.43 -0.01 -0.00 -0.04 0.89 1.26 2fbwP1 LEU 132 H 0.01 0.62 -0.06 -0.55 8.37 8.39 2fbwP1 LEU 132 HA 0.08 0.05 0.45 -0.75 4.35 4.18 2fbwP1 LEU 132 HB2 -0.05 0.02 0.17 -0.04 1.64 1.73 2fbwP1 LEU 132 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2fbwP1 LEU 132 HG -0.03 0.20 0.04 -0.04 1.64 1.80 2fbwP1 LEU 132 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 2fbwP1 LEU 132 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2fbwP1 SER 133 H 0.05 0.59 0.02 -0.55 8.46 8.57 2fbwP1 SER 133 HA 0.12 0.01 0.39 -0.75 4.49 4.25 2fbwP1 SER 133 HB2 0.25 -0.05 0.06 -0.04 3.95 4.17 2fbwP1 SER 133 HB3 0.32 -0.01 0.14 -0.04 3.93 4.35 2fbwP1 SER 134 H 0.11 0.49 -0.34 -0.55 8.46 8.17 2fbwP1 SER 134 HA -0.03 -0.00 0.38 -0.75 4.49 4.09 2fbwP1 SER 134 HB2 0.07 0.12 0.15 -0.04 3.95 4.25 2fbwP1 SER 134 HB3 -0.68 -0.06 -0.01 -0.04 3.93 3.14 2fbwP1 ALA 135 H 0.24 0.50 -0.19 -0.55 8.40 8.40 2fbwP1 ALA 135 HA 0.41 0.02 0.53 -0.75 4.34 4.54 2fbwP1 ALA 135 HB3 0.25 0.01 0.12 -0.04 1.41 1.75 2fbwP1 GLY 136 H 0.14 0.59 -0.12 -0.55 8.43 8.49 2fbwP1 GLY 136 HA2 0.12 0.05 0.36 -0.51 4.01 4.03 2fbwP1 GLY 136 HA3 0.10 0.01 0.25 -0.51 4.01 3.85 2fbwP1 ILE 137 H 0.08 0.62 -0.14 -0.55 8.25 8.26 2fbwP1 ILE 137 HA 0.06 -0.13 0.31 -0.75 4.18 3.67 2fbwP1 ILE 137 HB 0.02 0.12 0.11 -0.04 1.89 2.09 2fbwP1 ILE 137 HG12 0.03 -0.15 0.01 -0.04 1.49 1.34 2fbwP1 ILE 137 HG13 0.06 0.06 0.04 -0.04 1.21 1.34 2fbwP1 ILE 137 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.77 2fbwP1 ILE 137 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.79 2fbwP1 ALA 138 H 0.07 0.50 -0.25 -0.55 8.40 8.17 2fbwP1 ALA 138 HA -0.04 -0.02 0.33 -0.75 4.34 3.86 2fbwP1 ALA 138 HB3 -0.32 0.04 0.08 -0.04 1.41 1.17 2fbwP1 ALA 139 H 0.21 0.35 -0.60 -0.55 8.40 7.81 2fbwP1 ALA 139 HA 0.31 0.02 0.60 -0.75 4.34 4.51 2fbwP1 ALA 139 HB3 0.19 0.01 0.10 -0.04 1.41 1.67 2fbwP1 ILE 140 H 0.10 0.22 -0.95 -0.55 8.25 7.07 2fbwP1 ILE 140 HA 0.05 -0.07 0.35 -0.75 4.18 3.75 2fbwP1 ILE 140 HB 0.06 0.22 0.45 -0.04 1.89 2.57 2fbwP1 ILE 140 HG12 0.06 -0.04 -0.06 -0.04 1.49 1.41 2fbwP1 ILE 140 HG13 0.09 -0.02 -0.55 -0.04 1.21 0.68 2fbwP1 ILE 140 HG23 0.04 -0.04 -0.08 -0.04 0.93 0.80 2fbwP1 ILE 140 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.83 2fbwP1 SER 141 H 0.04 0.08 0.10 -0.55 8.46 8.13 2fbwP1 SER 141 HA 0.03 -0.02 0.19 -0.75 4.49 3.94 2fbwP1 SER 141 HB2 0.03 -0.06 -0.12 -0.04 3.95 3.76 2fbwP1 SER 141 HB3 0.03 0.23 -0.03 -0.04 3.93 4.12