============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 4 1.040 69.564 71.981 -13.398 -99.200 -91.000 TRP6 4 1.020 71.814 72.601 -13.798 -99.200 -91.000 PHE 12 1.000 73.398 74.351 1.911 -99.200 -91.000 PHE 15 1.000 80.951 82.915 -4.459 -99.200 -91.000 TYR 17 0.840 72.821 76.908 -9.400 -99.200 -91.000 TYR 32 0.840 85.123 91.059 -2.204 -99.200 -91.000 TRP 38 1.040 82.090 94.262 4.045 -99.200 -91.000 TRP6 38 1.020 82.335 93.391 1.864 -99.200 -91.000 PHE 44 1.000 77.252 75.211 14.972 -99.200 -91.000 TYR 51 0.840 69.172 71.577 1.720 -99.200 -91.000 PHE 60 1.000 53.221 80.952 11.166 -99.200 -91.000 TYR 67 0.840 57.998 81.151 10.123 -99.200 -91.000 TYR 68 0.840 60.009 80.960 2.993 -99.200 -91.000 TYR 72 0.840 66.988 84.083 12.547 -99.200 -91.000 TRP 73 1.040 71.720 77.109 8.695 -99.200 -91.000 TRP6 73 1.020 73.516 76.301 7.375 -99.200 -91.000 TRP 76 1.040 83.095 78.532 15.712 -99.200 -91.000 TRP6 76 1.020 83.132 76.462 16.855 -99.200 -91.000 PHE 81 1.000 80.933 91.961 16.489 -99.200 -91.000 PHE 100 1.000 78.931 71.737 16.800 -99.200 -91.000 TYR 104 0.840 74.309 70.370 4.948 -99.200 -91.000 PHE 110 1.000 76.620 88.892 10.196 -99.200 -91.000 PHE 121 1.000 82.596 81.233 0.839 -99.200 -91.000 TRP 132 1.040 76.306 66.648 -2.314 -99.200 -91.000 TRP6 132 1.020 78.360 67.102 -3.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uw9W1 MET 1 HA 0.03 -0.09 0.21 -0.75 4.52 3.92 1uw9W1 MET 1 HB2 0.02 -0.02 0.05 -0.04 2.15 2.15 1uw9W1 MET 1 HB3 0.03 0.02 -0.15 -0.04 2.03 1.89 1uw9W1 MET 1 HG2 0.02 -0.00 0.03 -0.04 2.63 2.63 1uw9W1 MET 1 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 1uw9W1 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1uw9W1 MET 2 H 0.06 0.10 0.09 -0.55 8.47 8.17 1uw9W1 MET 2 HA 0.04 0.18 0.88 -0.75 4.52 4.87 1uw9W1 MET 2 HB2 0.10 -0.01 -0.01 -0.04 2.15 2.19 1uw9W1 MET 2 HB3 0.07 -0.07 -0.10 -0.04 2.03 1.88 1uw9W1 MET 2 HG2 0.03 0.00 -0.14 -0.04 2.63 2.48 1uw9W1 MET 2 HG3 0.05 -0.02 -0.10 -0.04 2.56 2.45 1uw9W1 MET 2 HE3 0.02 0.01 -0.15 -0.04 2.10 1.94 1uw9W1 VAL 3 H 0.05 -0.03 0.13 -0.55 8.24 7.85 1uw9W1 VAL 3 HA 0.12 0.18 0.81 -0.75 4.13 4.48 1uw9W1 VAL 3 HB 0.03 -0.09 0.12 -0.04 2.12 2.14 1uw9W1 VAL 3 HG13 0.06 0.04 -0.17 -0.04 0.97 0.86 1uw9W1 VAL 3 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 1uw9W1 TRP 4 H 0.31 0.15 0.14 -0.55 7.97 8.02 1uw9W1 TRP 4 HA 0.02 0.15 0.55 -0.75 4.62 4.58 1uw9W1 TRP 4 HB2 0.03 -0.05 0.11 -0.04 3.23 3.28 1uw9W1 TRP 4 HB3 0.03 -0.04 0.10 -0.04 3.23 3.28 1uw9W1 TRP 4 HD1 0.04 -0.04 -0.17 -0.04 7.22 7.01 1uw9W1 TRP 4 HE1 0.08 -0.01 -0.02 -0.04 10.20 10.22 1uw9W1 TRP 4 HE3 0.04 -0.08 -0.13 -0.04 7.59 7.38 1uw9W1 TRP 4 HZ2 0.05 -0.00 -0.01 -0.04 7.44 7.44 1uw9W1 TRP 4 HZ3 0.07 -0.04 -0.09 -0.04 7.13 7.03 1uw9W1 TRP 4 HH2 0.12 0.01 -0.01 -0.04 7.19 7.27 1uw9W1 THR 5 H -0.49 0.67 0.37 -0.55 8.28 8.28 1uw9W1 THR 5 HA -0.06 0.05 0.48 -0.75 4.39 4.10 1uw9W1 THR 5 HB -0.16 -0.05 0.03 -0.04 4.32 4.11 1uw9W1 THR 5 HG23 -0.31 0.07 0.05 -0.04 1.22 0.99 1uw9W1 PRO 6 HA 0.05 0.14 0.67 -0.51 4.44 4.80 1uw9W1 PRO 6 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 1uw9W1 PRO 6 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 1uw9W1 PRO 6 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 1uw9W1 PRO 6 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1uw9W1 PRO 6 HD2 -0.02 0.04 0.22 -0.04 3.68 3.87 1uw9W1 PRO 6 HD3 0.03 0.27 0.24 -0.04 3.65 4.14 1uw9W1 VAL 7 H -0.05 0.16 -0.14 -0.55 8.24 7.65 1uw9W1 VAL 7 HA -0.03 0.12 0.75 -0.75 4.13 4.22 1uw9W1 VAL 7 HB -0.05 0.03 -0.07 -0.04 2.12 1.99 1uw9W1 VAL 7 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 1uw9W1 VAL 7 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.81 1uw9W1 ASN 8 H -0.07 0.21 -0.02 -0.55 8.53 8.10 1uw9W1 ASN 8 HA -0.01 0.02 0.23 -0.75 4.76 4.24 1uw9W1 ASN 8 HB2 -0.04 0.14 0.17 -0.04 2.88 3.10 1uw9W1 ASN 8 HB3 0.03 -0.19 0.11 -0.04 2.79 2.71 1uw9W1 ASN 8 HD21 -0.02 -0.04 0.05 -0.04 7.03 6.98 1uw9W1 ASN 8 HD22 -0.05 0.03 0.06 -0.04 7.74 7.73 1uw9W1 ASN 9 H -0.01 0.11 -0.26 -0.55 8.53 7.83 1uw9W1 ASN 9 HA -0.00 0.10 0.72 -0.75 4.76 4.82 1uw9W1 ASN 9 HB2 -0.13 0.14 -0.53 -0.04 2.88 2.33 1uw9W1 ASN 9 HB3 -0.03 -0.02 -0.07 -0.04 2.79 2.63 1uw9W1 ASN 9 HD21 -0.95 -0.11 0.09 -0.04 7.03 6.02 1uw9W1 ASN 9 HD22 -0.54 0.38 0.11 -0.04 7.74 7.66 1uw9W1 LYS 10 H 0.09 0.58 0.05 -0.55 8.42 8.59 1uw9W1 LYS 10 HA -0.02 -0.03 0.46 -0.75 4.32 3.97 1uw9W1 LYS 10 HB2 0.19 0.03 0.03 -0.04 1.87 2.08 1uw9W1 LYS 10 HB3 -0.20 0.03 0.05 -0.04 1.79 1.63 1uw9W1 LYS 10 HG2 -0.10 -0.09 0.06 -0.04 1.46 1.28 1uw9W1 LYS 10 HG3 -0.10 -0.02 0.08 -0.04 1.46 1.37 1uw9W1 LYS 10 HD2 -1.48 0.01 0.03 -0.04 1.69 0.21 1uw9W1 LYS 10 HD3 -0.42 -0.01 0.04 -0.04 1.68 1.25 1uw9W1 LYS 10 HE2 -0.30 -0.03 0.03 -0.04 2.99 2.64 1uw9W1 LYS 10 HE3 -0.40 0.00 0.02 -0.04 2.99 2.57 1uw9W1 MET 11 H 0.05 0.05 0.20 -0.55 8.47 8.22 1uw9W1 MET 11 HA 0.17 0.27 0.79 -0.75 4.52 4.99 1uw9W1 MET 11 HB2 0.14 -0.06 0.07 -0.04 2.15 2.26 1uw9W1 MET 11 HB3 0.14 -0.15 0.12 -0.04 2.03 2.10 1uw9W1 MET 11 HG2 0.07 0.15 -0.09 -0.04 2.63 2.73 1uw9W1 MET 11 HG3 0.03 -0.06 -0.03 -0.04 2.56 2.46 1uw9W1 MET 11 HE3 -0.14 -0.01 -0.04 -0.04 2.10 1.87 1uw9W1 PHE 12 H 0.24 0.16 0.05 -0.55 8.34 8.23 1uw9W1 PHE 12 HA 0.10 0.18 0.74 -0.75 4.62 4.89 1uw9W1 PHE 12 HB2 0.09 0.02 -0.18 -0.04 3.15 3.03 1uw9W1 PHE 12 HB3 0.06 -0.06 0.16 -0.04 3.06 3.18 1uw9W1 PHE 12 HD2 0.05 -0.03 -0.17 -0.04 7.28 7.09 1uw9W1 PHE 12 HE2 -0.16 -0.01 -0.07 -0.04 7.38 7.10 1uw9W1 PHE 12 HZ -0.73 -0.02 -0.07 -0.04 7.32 6.45 1uw9W1 GLU 13 H 0.09 0.09 -0.02 -0.55 8.60 8.21 1uw9W1 GLU 13 HA 0.05 0.02 0.30 -0.75 4.29 3.90 1uw9W1 GLU 13 HB2 -0.01 0.19 -0.15 -0.04 2.09 2.08 1uw9W1 GLU 13 HB3 -0.05 -0.10 0.21 -0.04 1.99 2.01 1uw9W1 GLU 13 HG2 -0.08 -0.02 -0.09 -0.04 2.34 2.10 1uw9W1 GLU 13 HG3 -0.11 0.06 -0.05 -0.04 2.34 2.20 1uw9W1 THR 14 H -0.05 0.16 0.19 -0.55 8.28 8.03 1uw9W1 THR 14 HA -0.11 -0.10 0.23 -0.75 4.39 3.65 1uw9W1 THR 14 HB -0.25 0.38 0.33 -0.04 4.32 4.74 1uw9W1 THR 14 HG23 -0.97 -0.02 0.01 -0.04 1.22 0.19 1uw9W1 PHE 15 H 0.06 0.08 0.19 -0.55 8.34 8.11 1uw9W1 PHE 15 HA 0.05 -0.03 0.37 -0.75 4.62 4.26 1uw9W1 PHE 15 HB2 0.00 0.28 0.29 -0.04 3.15 3.68 1uw9W1 PHE 15 HB3 -0.06 -0.00 0.18 -0.04 3.06 3.13 1uw9W1 PHE 15 HD2 -0.27 0.01 -0.00 -0.04 7.28 6.98 1uw9W1 PHE 15 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.16 1uw9W1 PHE 15 HZ -0.08 0.01 -0.02 -0.04 7.32 7.18 1uw9W1 SER 16 H 0.24 0.51 -0.19 -0.55 8.46 8.48 1uw9W1 SER 16 HA 0.17 0.18 0.45 -0.75 4.49 4.53 1uw9W1 SER 16 HB2 0.15 0.05 0.12 -0.04 3.95 4.24 1uw9W1 SER 16 HB3 0.23 0.00 -0.08 -0.04 3.93 4.04 1uw9W1 TYR 17 H 0.41 -0.06 -0.31 -0.55 8.29 7.78 1uw9W1 TYR 17 HA 0.20 0.24 0.77 -0.75 4.56 5.01 1uw9W1 TYR 17 HB2 0.10 -0.09 0.01 -0.04 3.06 3.04 1uw9W1 TYR 17 HB3 0.13 0.02 0.09 -0.04 2.98 3.18 1uw9W1 TYR 17 HD2 0.14 -0.05 -0.04 -0.04 7.15 7.16 1uw9W1 TYR 17 HE2 0.08 -0.03 -0.03 -0.04 6.85 6.83 1uw9W1 LEU 18 H 0.20 0.28 -0.36 -0.55 8.37 7.94 1uw9W1 LEU 18 HA 0.11 0.10 0.74 -0.75 4.35 4.55 1uw9W1 LEU 18 HB2 0.06 0.19 0.06 -0.04 1.64 1.91 1uw9W1 LEU 18 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 1uw9W1 LEU 18 HG 0.19 -0.19 -0.04 -0.04 1.64 1.56 1uw9W1 LEU 18 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.81 1uw9W1 LEU 18 HD23 0.07 0.01 -0.05 -0.04 0.89 0.89 1uw9W1 PRO 19 HA 0.07 0.04 0.55 -0.51 4.44 4.59 1uw9W1 PRO 19 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1uw9W1 PRO 19 HB3 0.04 -0.02 0.12 -0.04 2.02 2.12 1uw9W1 PRO 19 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1uw9W1 PRO 19 HG3 0.05 0.03 0.08 -0.04 2.03 2.14 1uw9W1 PRO 19 HD2 0.01 0.05 0.18 -0.04 3.68 3.89 1uw9W1 PRO 19 HD3 0.06 0.14 0.20 -0.04 3.65 4.01 1uw9W1 PRO 20 HA 0.02 0.07 0.37 -0.51 4.44 4.39 1uw9W1 PRO 20 HB2 0.04 -0.03 -0.02 -0.04 2.28 2.22 1uw9W1 PRO 20 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1uw9W1 PRO 20 HG2 0.14 -0.01 0.08 -0.04 2.03 2.20 1uw9W1 PRO 20 HG3 0.14 0.11 0.09 -0.04 2.03 2.33 1uw9W1 PRO 20 HD2 0.07 0.02 0.20 -0.04 3.68 3.94 1uw9W1 PRO 20 HD3 0.11 0.11 0.26 -0.04 3.65 4.10 1uw9W1 LEU 21 H -0.01 0.14 0.15 -0.55 8.37 8.10 1uw9W1 LEU 21 HA -0.08 0.03 0.44 -0.75 4.35 3.99 1uw9W1 LEU 21 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 1uw9W1 LEU 21 HB3 -0.12 -0.08 -0.02 -0.04 1.64 1.38 1uw9W1 LEU 21 HG -0.10 0.08 0.07 -0.04 1.64 1.64 1uw9W1 LEU 21 HD13 -0.51 -0.00 -0.07 -0.04 0.93 0.31 1uw9W1 LEU 21 HD23 -0.30 0.02 -0.02 -0.04 0.89 0.54 1uw9W1 THR 22 H -0.05 0.08 0.20 -0.55 8.28 7.97 1uw9W1 THR 22 HA -0.01 0.21 0.58 -0.75 4.39 4.42 1uw9W1 THR 22 HB -0.01 -0.04 0.19 -0.04 4.32 4.42 1uw9W1 THR 22 HG23 -0.02 0.06 0.08 -0.04 1.22 1.30 1uw9W1 ASP 23 H -0.01 0.22 0.17 -0.55 8.40 8.23 1uw9W1 ASP 23 HA 0.01 0.16 0.49 -0.75 4.63 4.53 1uw9W1 ASP 23 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.79 1uw9W1 ASP 23 HB3 0.00 0.03 0.03 -0.04 2.70 2.72 1uw9W1 GLU 24 H -0.01 0.11 -0.09 -0.55 8.60 8.06 1uw9W1 GLU 24 HA -0.01 0.09 0.44 -0.75 4.29 4.07 1uw9W1 GLU 24 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1uw9W1 GLU 24 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.94 1uw9W1 GLU 24 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 1uw9W1 GLU 24 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1uw9W1 GLN 25 H -0.04 0.06 -0.37 -0.55 8.47 7.57 1uw9W1 GLN 25 HA -0.09 0.09 0.47 -0.75 4.36 4.08 1uw9W1 GLN 25 HB2 -0.09 0.01 0.17 -0.04 2.15 2.20 1uw9W1 GLN 25 HB3 -0.18 0.08 0.04 -0.04 2.02 1.92 1uw9W1 GLN 25 HG2 -0.11 0.06 0.03 -0.04 2.40 2.33 1uw9W1 GLN 25 HG3 -0.07 -0.10 0.01 -0.04 2.39 2.20 1uw9W1 GLN 25 HE21 -0.07 0.08 0.01 -0.04 6.97 6.95 1uw9W1 GLN 25 HE22 -0.09 -0.00 0.01 -0.04 7.69 7.57 1uw9W1 ILE 26 H -0.02 0.53 -0.16 -0.55 8.25 8.04 1uw9W1 ILE 26 HA 0.03 0.07 0.48 -0.75 4.18 4.00 1uw9W1 ILE 26 HB 0.05 0.06 0.16 -0.04 1.89 2.13 1uw9W1 ILE 26 HG12 0.25 0.00 -0.00 -0.04 1.49 1.70 1uw9W1 ILE 26 HG13 0.02 0.00 -0.07 -0.04 1.21 1.11 1uw9W1 ILE 26 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.92 1uw9W1 ILE 26 HD13 0.07 0.00 -0.06 -0.04 0.88 0.85 1uw9W1 ALA 27 H 0.02 0.64 -0.04 -0.55 8.40 8.48 1uw9W1 ALA 27 HA 0.06 -0.01 0.43 -0.75 4.34 4.06 1uw9W1 ALA 27 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1uw9W1 ALA 28 H -0.00 0.45 -0.34 -0.55 8.40 7.96 1uw9W1 ALA 28 HA 0.03 0.00 0.46 -0.75 4.34 4.07 1uw9W1 ALA 28 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1uw9W1 GLN 29 H 0.02 0.44 -0.22 -0.55 8.47 8.16 1uw9W1 GLN 29 HA 0.13 0.03 0.49 -0.75 4.36 4.27 1uw9W1 GLN 29 HB2 0.21 0.16 0.16 -0.04 2.15 2.64 1uw9W1 GLN 29 HB3 0.38 -0.06 -0.02 -0.04 2.02 2.28 1uw9W1 GLN 29 HG2 -0.26 0.25 0.09 -0.04 2.40 2.44 1uw9W1 GLN 29 HG3 -0.63 -0.01 -0.01 -0.04 2.39 1.70 1uw9W1 GLN 29 HE21 0.12 -0.00 -0.01 -0.04 6.97 7.04 1uw9W1 GLN 29 HE22 0.30 -0.02 0.00 -0.04 7.69 7.93 1uw9W1 VAL 30 H 0.15 0.52 -0.12 -0.55 8.24 8.24 1uw9W1 VAL 30 HA 0.16 0.02 0.45 -0.75 4.13 4.01 1uw9W1 VAL 30 HB 0.09 0.11 0.16 -0.04 2.12 2.44 1uw9W1 VAL 30 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 1uw9W1 VAL 30 HG23 0.12 0.05 -0.03 -0.04 0.95 1.05 1uw9W1 ASP 31 H 0.09 0.58 -0.12 -0.55 8.40 8.40 1uw9W1 ASP 31 HA 0.05 -0.03 0.43 -0.75 4.63 4.33 1uw9W1 ASP 31 HB2 0.07 0.17 0.17 -0.04 2.71 3.08 1uw9W1 ASP 31 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1uw9W1 TYR 32 H 0.23 0.42 -0.33 -0.55 8.29 8.06 1uw9W1 TYR 32 HA -0.01 0.01 0.42 -0.75 4.56 4.22 1uw9W1 TYR 32 HB2 0.08 0.06 0.15 -0.04 3.06 3.32 1uw9W1 TYR 32 HB3 0.17 0.19 0.12 -0.04 2.98 3.42 1uw9W1 TYR 32 HD2 0.19 -0.00 -0.04 -0.04 7.15 7.26 1uw9W1 TYR 32 HE2 0.23 0.00 -0.03 -0.04 6.85 7.01 1uw9W1 ILE 33 H 0.23 0.44 -0.16 -0.55 8.25 8.21 1uw9W1 ILE 33 HA 0.29 -0.02 0.35 -0.75 4.18 4.05 1uw9W1 ILE 33 HB 0.14 0.15 0.14 -0.04 1.89 2.27 1uw9W1 ILE 33 HG12 0.31 -0.08 -0.13 -0.04 1.49 1.55 1uw9W1 ILE 33 HG13 0.33 0.16 -0.00 -0.04 1.21 1.66 1uw9W1 ILE 33 HG23 0.18 -0.02 -0.26 -0.04 0.93 0.79 1uw9W1 ILE 33 HD13 0.14 -0.03 -0.15 -0.04 0.88 0.80 1uw9W1 VAL 34 H 0.02 0.46 -0.15 -0.55 8.24 8.02 1uw9W1 VAL 34 HA -0.04 0.11 0.36 -0.75 4.13 3.82 1uw9W1 VAL 34 HB -0.00 0.05 0.13 -0.04 2.12 2.25 1uw9W1 VAL 34 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1uw9W1 VAL 34 HG23 0.03 0.01 -0.16 -0.04 0.95 0.79 1uw9W1 ALA 35 H -0.09 0.70 -0.02 -0.55 8.40 8.44 1uw9W1 ALA 35 HA -0.12 -0.02 0.40 -0.75 4.34 3.85 1uw9W1 ALA 35 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.36 1uw9W1 ASN 36 H -0.56 0.36 -0.47 -0.55 8.53 7.32 1uw9W1 ASN 36 HA -0.56 0.12 0.75 -0.75 4.76 4.33 1uw9W1 ASN 36 HB2 -2.20 0.11 0.09 -0.04 2.88 0.83 1uw9W1 ASN 36 HB3 -2.26 -0.09 0.10 -0.04 2.79 0.50 1uw9W1 ASN 36 HD21 -0.90 -0.10 -0.03 -0.04 7.03 5.97 1uw9W1 ASN 36 HD22 -1.32 0.49 0.06 -0.04 7.74 6.94 1uw9W1 GLY 37 H -0.31 0.47 -0.21 -0.55 8.43 7.84 1uw9W1 GLY 37 HA2 -0.09 0.07 0.36 -0.51 4.01 3.83 1uw9W1 GLY 37 HA3 -0.14 -0.03 0.47 -0.51 4.01 3.80 1uw9W1 TRP 38 H -0.19 0.39 -0.07 -0.55 7.97 7.55 1uw9W1 TRP 38 HA 0.03 0.11 0.75 -0.75 4.62 4.76 1uw9W1 TRP 38 HB2 -0.03 -0.02 -0.04 -0.04 3.23 3.10 1uw9W1 TRP 38 HB3 -0.00 -0.09 -0.11 -0.04 3.23 2.99 1uw9W1 TRP 38 HD1 0.02 -0.02 -0.05 -0.04 7.22 7.13 1uw9W1 TRP 38 HE1 -0.01 -0.05 -0.02 -0.04 10.20 10.08 1uw9W1 TRP 38 HE3 -0.08 -0.07 -0.12 -0.04 7.59 7.28 1uw9W1 TRP 38 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.31 1uw9W1 TRP 38 HZ3 -0.29 -0.03 -0.16 -0.04 7.13 6.61 1uw9W1 TRP 38 HH2 -0.12 -0.01 -0.04 -0.04 7.19 6.97 1uw9W1 ILE 39 H 0.28 0.59 0.31 -0.55 8.25 8.88 1uw9W1 ILE 39 HA 0.12 0.27 0.67 -0.75 4.18 4.48 1uw9W1 ILE 39 HB 0.27 -0.14 0.18 -0.04 1.89 2.16 1uw9W1 ILE 39 HG12 0.28 -0.04 -0.04 -0.04 1.49 1.65 1uw9W1 ILE 39 HG13 0.25 0.06 0.01 -0.04 1.21 1.48 1uw9W1 ILE 39 HG23 -0.18 0.03 -0.33 -0.04 0.93 0.41 1uw9W1 ILE 39 HD13 0.34 -0.02 -0.05 -0.04 0.88 1.11 1uw9W1 PRO 40 HA -0.02 0.25 0.67 -0.51 4.44 4.83 1uw9W1 PRO 40 HB2 0.03 -0.03 0.00 -0.04 2.28 2.24 1uw9W1 PRO 40 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1uw9W1 PRO 40 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 1uw9W1 PRO 40 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 1uw9W1 PRO 40 HD2 0.03 0.15 0.29 -0.04 3.68 4.11 1uw9W1 PRO 40 HD3 0.08 0.54 0.39 -0.04 3.65 4.62 1uw9W1 CYS 41 H -0.08 0.66 0.40 -0.55 8.50 8.94 1uw9W1 CYS 41 HA 0.07 0.10 0.54 -0.75 4.58 4.54 1uw9W1 CYS 41 HB2 0.16 0.01 -0.19 -0.04 2.97 2.90 1uw9W1 CYS 41 HB3 -0.00 -0.05 -0.11 -0.04 2.97 2.77 1uw9W1 LEU 42 H 0.20 0.29 0.17 -0.55 8.37 8.48 1uw9W1 LEU 42 HA 0.05 0.30 1.21 -0.75 4.35 5.16 1uw9W1 LEU 42 HB2 0.27 -0.00 0.10 -0.04 1.64 1.97 1uw9W1 LEU 42 HB3 0.08 0.05 0.02 -0.04 1.64 1.75 1uw9W1 LEU 42 HG 0.03 -0.08 -0.23 -0.04 1.64 1.32 1uw9W1 LEU 42 HD13 -0.08 0.00 -0.24 -0.04 0.93 0.57 1uw9W1 LEU 42 HD23 -0.08 0.03 -0.07 -0.04 0.89 0.73 1uw9W1 GLU 43 H 0.16 0.62 0.38 -0.55 8.60 9.22 1uw9W1 GLU 43 HA 0.29 0.27 0.92 -0.75 4.29 5.02 1uw9W1 GLU 43 HB2 0.16 -0.03 -0.04 -0.04 2.09 2.14 1uw9W1 GLU 43 HB3 0.31 -0.01 -0.10 -0.04 1.99 2.15 1uw9W1 GLU 43 HG2 0.17 0.04 -0.24 -0.04 2.34 2.27 1uw9W1 GLU 43 HG3 0.11 -0.08 -0.54 -0.04 2.34 1.79 1uw9W1 PHE 44 H -0.05 0.60 0.33 -0.55 8.34 8.67 1uw9W1 PHE 44 HA 0.09 0.27 0.94 -0.75 4.62 5.17 1uw9W1 PHE 44 HB2 -0.19 0.08 0.08 -0.04 3.15 3.08 1uw9W1 PHE 44 HB3 -0.04 -0.03 -0.21 -0.04 3.06 2.75 1uw9W1 PHE 44 HD2 -0.20 -0.06 -0.25 -0.04 7.28 6.73 1uw9W1 PHE 44 HE2 -0.43 0.02 -0.25 -0.04 7.38 6.67 1uw9W1 PHE 44 HZ -0.14 -0.00 -0.10 -0.04 7.32 7.04 1uw9W1 ALA 45 H -0.36 0.65 0.31 -0.55 8.40 8.46 1uw9W1 ALA 45 HA -0.47 0.00 0.61 -0.75 4.34 3.72 1uw9W1 ALA 45 HB3 -1.40 0.02 -0.10 -0.04 1.41 -0.12 1uw9W1 GLU 46 H -0.18 0.12 0.13 -0.55 8.60 8.12 1uw9W1 GLU 46 HA -0.02 0.16 0.69 -0.75 4.29 4.36 1uw9W1 GLU 46 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1uw9W1 GLU 46 HB3 0.00 0.08 0.12 -0.04 1.99 2.15 1uw9W1 GLU 46 HG2 -0.08 0.04 0.09 -0.04 2.34 2.36 1uw9W1 GLU 46 HG3 -0.05 -0.20 -0.12 -0.04 2.34 1.94 1uw9W1 ALA 47 H 0.05 0.23 0.19 -0.55 8.40 8.32 1uw9W1 ALA 47 HA 0.25 0.11 0.37 -0.75 4.34 4.32 1uw9W1 ALA 47 HB3 0.15 0.03 0.11 -0.04 1.41 1.66 1uw9W1 ASP 48 H 0.02 0.05 -0.20 -0.55 8.40 7.73 1uw9W1 ASP 48 HA 0.05 0.11 0.47 -0.75 4.63 4.51 1uw9W1 ASP 48 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 1uw9W1 ASP 48 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1uw9W1 LYS 49 H -0.09 0.45 -0.40 -0.55 8.42 7.83 1uw9W1 LYS 49 HA -0.02 0.17 0.77 -0.75 4.32 4.48 1uw9W1 LYS 49 HB2 -0.21 -0.03 0.09 -0.04 1.87 1.67 1uw9W1 LYS 49 HB3 -0.10 0.04 0.16 -0.04 1.79 1.85 1uw9W1 LYS 49 HG2 -0.04 -0.13 -0.20 -0.04 1.46 1.05 1uw9W1 LYS 49 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.32 1uw9W1 LYS 49 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1uw9W1 LYS 49 HD3 0.00 0.10 -0.07 -0.04 1.68 1.67 1uw9W1 LYS 49 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.80 1uw9W1 LYS 49 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1uw9W1 ALA 50 H -0.13 0.26 -0.28 -0.55 8.40 7.71 1uw9W1 ALA 50 HA -0.35 0.10 0.32 -0.75 4.34 3.66 1uw9W1 ALA 50 HB3 -0.63 -0.01 0.01 -0.04 1.41 0.74 1uw9W1 TYR 51 H 0.01 0.08 -0.03 -0.55 8.29 7.81 1uw9W1 TYR 51 HA -0.08 0.18 0.90 -0.75 4.56 4.81 1uw9W1 TYR 51 HB2 -0.04 -0.02 0.02 -0.04 3.06 2.98 1uw9W1 TYR 51 HB3 -0.08 0.04 0.01 -0.04 2.98 2.91 1uw9W1 TYR 51 HD2 -0.18 -0.01 0.02 -0.04 7.15 6.94 1uw9W1 TYR 51 HE2 -0.21 0.13 0.00 -0.04 6.85 6.73 1uw9W1 VAL 52 H 0.05 0.08 0.08 -0.55 8.24 7.90 1uw9W1 VAL 52 HA 0.04 0.30 0.43 -0.75 4.13 4.14 1uw9W1 VAL 52 HB -0.09 -0.03 0.13 -0.04 2.12 2.08 1uw9W1 VAL 52 HG13 -0.15 -0.02 -0.09 -0.04 0.97 0.67 1uw9W1 VAL 52 HG23 -0.16 0.00 -0.05 -0.04 0.95 0.70 1uw9W1 SER 53 H 0.09 0.44 0.27 -0.55 8.46 8.71 1uw9W1 SER 53 HA 0.08 0.18 0.50 -0.75 4.49 4.49 1uw9W1 SER 53 HB2 0.06 -0.16 0.22 -0.04 3.95 4.03 1uw9W1 SER 53 HB3 0.07 0.26 -0.06 -0.04 3.93 4.16 1uw9W1 ASN 54 H 0.07 0.17 0.19 -0.55 8.53 8.41 1uw9W1 ASN 54 HA 0.13 0.23 0.98 -0.75 4.76 5.36 1uw9W1 ASN 54 HB2 0.04 0.04 0.02 -0.04 2.88 2.94 1uw9W1 ASN 54 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 1uw9W1 ASN 54 HD21 0.09 0.05 -0.06 -0.04 7.03 7.08 1uw9W1 ASN 54 HD22 0.06 0.00 -0.02 -0.04 7.74 7.74 1uw9W1 GLU 55 H 0.05 0.13 0.06 -0.55 8.60 8.29 1uw9W1 GLU 55 HA -0.02 0.12 0.17 -0.75 4.29 3.81 1uw9W1 GLU 55 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 1uw9W1 GLU 55 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1uw9W1 GLU 55 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.27 1uw9W1 GLU 55 HG3 0.02 0.07 -0.01 -0.04 2.34 2.38 1uw9W1 SER 56 H 0.02 0.05 -0.21 -0.55 8.46 7.77 1uw9W1 SER 56 HA -0.15 0.11 0.41 -0.75 4.49 4.10 1uw9W1 SER 56 HB2 0.02 0.01 -0.03 -0.04 3.95 3.90 1uw9W1 SER 56 HB3 -0.21 0.05 0.02 -0.04 3.93 3.76 1uw9W1 ALA 57 H -0.30 0.40 -0.27 -0.55 8.40 7.68 1uw9W1 ALA 57 HA -1.85 0.04 0.35 -0.75 4.34 2.12 1uw9W1 ALA 57 HB3 -0.16 0.04 0.10 -0.04 1.41 1.34 1uw9W1 ILE 58 H -0.23 0.33 -0.37 -0.55 8.25 7.43 1uw9W1 ILE 58 HA -0.09 0.06 0.51 -0.75 4.18 3.91 1uw9W1 ILE 58 HB -0.08 0.02 0.14 -0.04 1.89 1.93 1uw9W1 ILE 58 HG12 -0.04 0.01 0.06 -0.04 1.49 1.48 1uw9W1 ILE 58 HG13 -0.04 -0.02 0.10 -0.04 1.21 1.21 1uw9W1 ILE 58 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.77 1uw9W1 ILE 58 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 1uw9W1 ARG 59 H -0.33 0.51 -0.27 -0.55 8.46 7.82 1uw9W1 ARG 59 HA -0.02 0.09 0.51 -0.75 4.34 4.16 1uw9W1 ARG 59 HB2 -0.10 0.12 0.09 -0.04 1.90 1.96 1uw9W1 ARG 59 HB3 0.04 -0.06 0.13 -0.04 1.80 1.86 1uw9W1 ARG 59 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 1uw9W1 ARG 59 HG3 -0.10 -0.01 0.03 -0.04 1.67 1.55 1uw9W1 ARG 59 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1uw9W1 ARG 59 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1uw9W1 PHE 60 H -0.06 0.47 -0.39 -0.55 8.34 7.80 1uw9W1 PHE 60 HA -0.07 0.04 0.50 -0.75 4.62 4.33 1uw9W1 PHE 60 HB2 -0.08 0.18 0.13 -0.04 3.15 3.34 1uw9W1 PHE 60 HB3 -0.08 -0.09 -0.03 -0.04 3.06 2.82 1uw9W1 PHE 60 HD2 -0.14 -0.02 -0.30 -0.04 7.28 6.78 1uw9W1 PHE 60 HE2 -0.46 0.00 -0.12 -0.04 7.38 6.77 1uw9W1 PHE 60 HZ -1.46 -0.04 -0.15 -0.04 7.32 5.64 1uw9W1 GLY 61 H 0.04 0.07 0.11 -0.55 8.43 8.11 1uw9W1 GLY 61 HA2 0.03 0.20 0.69 -0.51 4.01 4.43 1uw9W1 GLY 61 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 1uw9W1 SER 62 H -0.00 0.16 0.05 -0.55 8.46 8.12 1uw9W1 SER 62 HA 0.02 0.15 0.47 -0.75 4.49 4.38 1uw9W1 SER 62 HB2 -0.01 0.01 0.19 -0.04 3.95 4.10 1uw9W1 SER 62 HB3 -0.00 0.01 0.21 -0.04 3.93 4.11 1uw9W1 VAL 63 H -0.01 0.49 -0.34 -0.55 8.24 7.83 1uw9W1 VAL 63 HA -0.07 0.21 0.88 -0.75 4.13 4.39 1uw9W1 VAL 63 HB -0.23 0.06 0.12 -0.04 2.12 2.02 1uw9W1 VAL 63 HG13 -0.10 -0.02 -0.21 -0.04 0.97 0.61 1uw9W1 VAL 63 HG23 -0.44 -0.01 -0.14 -0.04 0.95 0.33 1uw9W1 SER 64 H 0.04 0.13 -0.06 -0.55 8.46 8.02 1uw9W1 SER 64 HA 0.17 0.18 0.54 -0.75 4.49 4.62 1uw9W1 SER 64 HB2 0.14 0.03 0.14 -0.04 3.95 4.23 1uw9W1 SER 64 HB3 0.22 0.05 0.09 -0.04 3.93 4.25 1uw9W1 CYS 65 H -0.01 0.04 -0.30 -0.55 8.50 7.68 1uw9W1 CYS 65 HA -0.02 -0.03 0.35 -0.75 4.58 4.12 1uw9W1 CYS 65 HB2 -0.02 0.02 0.05 -0.04 2.97 2.98 1uw9W1 CYS 65 HB3 -0.01 0.04 -0.05 -0.04 2.97 2.91 1uw9W1 LEU 66 H -0.09 0.09 0.20 -0.55 8.37 8.02 1uw9W1 LEU 66 HA -0.08 -0.01 0.29 -0.75 4.35 3.79 1uw9W1 LEU 66 HB2 -0.01 0.13 -0.18 -0.04 1.64 1.55 1uw9W1 LEU 66 HB3 0.03 -0.01 0.19 -0.04 1.64 1.80 1uw9W1 LEU 66 HG 0.04 -0.08 -0.01 -0.04 1.64 1.55 1uw9W1 LEU 66 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 1uw9W1 LEU 66 HD23 0.14 0.00 0.02 -0.04 0.89 1.02 1uw9W1 TYR 67 H -0.18 0.66 -0.31 -0.55 8.29 7.91 1uw9W1 TYR 67 HA -0.10 0.14 0.94 -0.75 4.56 4.79 1uw9W1 TYR 67 HB2 -0.02 0.09 -0.02 -0.04 3.06 3.07 1uw9W1 TYR 67 HB3 0.08 -0.01 0.11 -0.04 2.98 3.12 1uw9W1 TYR 67 HD2 0.05 0.02 -0.21 -0.04 7.15 6.97 1uw9W1 TYR 67 HE2 0.09 -0.11 -0.13 -0.04 6.85 6.66 1uw9W1 TYR 68 H -0.54 0.29 0.11 -0.55 8.29 7.60 1uw9W1 TYR 68 HA -0.03 0.15 0.67 -0.75 4.56 4.60 1uw9W1 TYR 68 HB2 -0.14 -0.05 -0.02 -0.04 3.06 2.81 1uw9W1 TYR 68 HB3 -0.05 0.07 0.14 -0.04 2.98 3.09 1uw9W1 TYR 68 HD2 -0.04 0.01 -0.12 -0.04 7.15 6.95 1uw9W1 TYR 68 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1uw9W1 ASP 69 H 0.10 0.43 0.22 -0.55 8.40 8.60 1uw9W1 ASP 69 HA -0.02 0.10 0.77 -0.75 4.63 4.73 1uw9W1 ASP 69 HB2 0.09 -0.07 -0.03 -0.04 2.71 2.66 1uw9W1 ASP 69 HB3 0.09 0.07 0.08 -0.04 2.70 2.89 1uw9W1 ASN 70 H 0.08 0.12 0.13 -0.55 8.53 8.32 1uw9W1 ASN 70 HA 0.15 0.14 0.25 -0.75 4.76 4.55 1uw9W1 ASN 70 HB2 0.09 0.10 -0.41 -0.04 2.88 2.63 1uw9W1 ASN 70 HB3 0.16 0.20 -0.34 -0.04 2.79 2.77 1uw9W1 ASN 70 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.98 1uw9W1 ASN 70 HD22 0.08 0.70 -0.13 -0.04 7.74 8.34 1uw9W1 ARG 71 H -0.02 0.04 -0.37 -0.55 8.46 7.55 1uw9W1 ARG 71 HA -0.11 0.14 0.59 -0.75 4.34 4.21 1uw9W1 ARG 71 HB2 -0.25 -0.03 0.07 -0.04 1.90 1.65 1uw9W1 ARG 71 HB3 -0.25 -0.01 -0.05 -0.04 1.80 1.45 1uw9W1 ARG 71 HG2 -0.14 -0.00 -0.04 -0.04 1.67 1.45 1uw9W1 ARG 71 HG3 -0.06 0.01 -0.17 -0.04 1.67 1.41 1uw9W1 ARG 71 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.05 1uw9W1 ARG 71 HD3 0.06 -0.03 -0.05 -0.04 3.22 3.16 1uw9W1 TYR 72 H -0.02 -0.03 0.01 -0.55 8.29 7.69 1uw9W1 TYR 72 HA 0.03 0.05 0.54 -0.75 4.56 4.42 1uw9W1 TYR 72 HB2 0.05 -0.10 0.10 -0.04 3.06 3.07 1uw9W1 TYR 72 HB3 0.06 0.15 -0.00 -0.04 2.98 3.14 1uw9W1 TYR 72 HD2 0.02 -0.00 0.04 -0.04 7.15 7.17 1uw9W1 TYR 72 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 1uw9W1 TRP 73 H 0.29 0.08 0.09 -0.55 7.97 7.89 1uw9W1 TRP 73 HA -0.06 0.20 0.67 -0.75 4.62 4.68 1uw9W1 TRP 73 HB2 -0.02 -0.07 -0.06 -0.04 3.23 3.04 1uw9W1 TRP 73 HB3 -0.12 0.06 0.03 -0.04 3.23 3.16 1uw9W1 TRP 73 HD1 -0.02 0.16 -0.70 -0.04 7.22 6.61 1uw9W1 TRP 73 HE1 -0.08 0.28 0.01 -0.04 10.20 10.37 1uw9W1 TRP 73 HE3 0.01 -0.05 -0.55 -0.04 7.59 6.96 1uw9W1 TRP 73 HZ2 0.05 0.18 0.03 -0.04 7.44 7.67 1uw9W1 TRP 73 HZ3 0.01 -0.11 -0.41 -0.04 7.13 6.58 1uw9W1 TRP 73 HH2 0.00 -0.04 -0.12 -0.04 7.19 6.99 1uw9W1 THR 74 H -0.24 0.71 0.31 -0.55 8.28 8.51 1uw9W1 THR 74 HA -0.14 0.08 0.76 -0.75 4.39 4.34 1uw9W1 THR 74 HB -1.48 0.03 0.13 -0.04 4.32 2.95 1uw9W1 THR 74 HG23 -0.24 0.04 -0.04 -0.04 1.22 0.93 1uw9W1 MET 75 H -0.02 0.12 0.16 -0.55 8.47 8.18 1uw9W1 MET 75 HA 0.16 0.12 0.60 -0.75 4.52 4.65 1uw9W1 MET 75 HB2 0.06 -0.04 0.09 -0.04 2.15 2.22 1uw9W1 MET 75 HB3 0.05 -0.02 0.11 -0.04 2.03 2.13 1uw9W1 MET 75 HG2 0.10 0.17 -0.58 -0.04 2.63 2.28 1uw9W1 MET 75 HG3 0.13 -0.04 -0.10 -0.04 2.56 2.52 1uw9W1 MET 75 HE3 0.05 -0.02 -0.01 -0.04 2.10 2.07 1uw9W1 TRP 76 H 0.45 0.67 0.23 -0.55 7.97 8.78 1uw9W1 TRP 76 HA 0.33 0.06 0.75 -0.75 4.62 5.00 1uw9W1 TRP 76 HB2 0.26 -0.00 -0.06 -0.04 3.23 3.39 1uw9W1 TRP 76 HB3 0.15 -0.04 0.09 -0.04 3.23 3.40 1uw9W1 TRP 76 HD1 0.05 -0.05 -0.10 -0.04 7.22 7.08 1uw9W1 TRP 76 HE1 0.02 -0.04 -0.05 -0.04 10.20 10.10 1uw9W1 TRP 76 HE3 -0.14 0.02 -0.03 -0.04 7.59 7.39 1uw9W1 TRP 76 HZ2 0.00 -0.04 -0.18 -0.04 7.44 7.18 1uw9W1 TRP 76 HZ3 0.14 0.01 -0.02 -0.04 7.13 7.22 1uw9W1 TRP 76 HH2 -0.03 0.02 -0.07 -0.04 7.19 7.08 1uw9W1 LYS 77 H -0.35 0.14 0.06 -0.55 8.42 7.71 1uw9W1 LYS 77 HA -0.25 -0.00 0.30 -0.75 4.32 3.61 1uw9W1 LYS 77 HB2 -0.26 0.17 0.01 -0.04 1.87 1.75 1uw9W1 LYS 77 HB3 -0.19 -0.03 0.18 -0.04 1.79 1.71 1uw9W1 LYS 77 HG2 -0.53 0.01 0.03 -0.04 1.46 0.93 1uw9W1 LYS 77 HG3 -1.58 -0.05 -0.10 -0.04 1.46 -0.31 1uw9W1 LYS 77 HD2 -0.13 0.02 -0.06 -0.04 1.69 1.48 1uw9W1 LYS 77 HD3 -0.15 -0.00 -0.01 -0.04 1.68 1.48 1uw9W1 LYS 77 HE2 -0.25 -0.00 -0.02 -0.04 2.99 2.68 1uw9W1 LYS 77 HE3 -0.50 0.00 -0.06 -0.04 2.99 2.40 1uw9W1 LEU 78 H -0.04 0.15 0.23 -0.55 8.37 8.16 1uw9W1 LEU 78 HA 0.02 0.18 0.83 -0.75 4.35 4.62 1uw9W1 LEU 78 HB2 0.03 -0.06 0.04 -0.04 1.64 1.61 1uw9W1 LEU 78 HB3 0.08 0.09 0.10 -0.04 1.64 1.87 1uw9W1 LEU 78 HG 0.00 -0.07 -0.32 -0.04 1.64 1.21 1uw9W1 LEU 78 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1uw9W1 LEU 78 HD23 0.06 0.03 0.06 -0.04 0.89 1.00 1uw9W1 PRO 79 HA -0.07 0.12 0.65 -0.51 4.44 4.63 1uw9W1 PRO 79 HB2 -1.51 -0.06 -0.01 -0.04 2.28 0.67 1uw9W1 PRO 79 HB3 -0.15 0.05 -0.01 -0.04 2.02 1.87 1uw9W1 PRO 79 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 1uw9W1 PRO 79 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 1uw9W1 PRO 79 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 1uw9W1 PRO 79 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1uw9W1 MET 80 H -0.11 0.84 0.26 -0.55 8.47 8.91 1uw9W1 MET 80 HA -0.05 0.12 0.51 -0.75 4.52 4.35 1uw9W1 MET 80 HB2 0.01 0.01 0.24 -0.04 2.15 2.36 1uw9W1 MET 80 HB3 0.03 -0.08 0.12 -0.04 2.03 2.06 1uw9W1 MET 80 HG2 0.05 0.01 -0.02 -0.04 2.63 2.63 1uw9W1 MET 80 HG3 0.03 0.10 0.05 -0.04 2.56 2.70 1uw9W1 MET 80 HE3 0.06 0.01 -0.20 -0.04 2.10 1.94 1uw9W1 PHE 81 H -0.24 0.46 -0.00 -0.55 8.34 8.01 1uw9W1 PHE 81 HA 0.07 0.00 0.38 -0.75 4.62 4.32 1uw9W1 PHE 81 HB2 0.04 0.01 0.08 -0.04 3.15 3.24 1uw9W1 PHE 81 HB3 0.04 -0.01 0.02 -0.04 3.06 3.07 1uw9W1 PHE 81 HD2 0.05 -0.01 0.02 -0.04 7.28 7.30 1uw9W1 PHE 81 HE2 0.01 -0.02 0.00 -0.04 7.38 7.34 1uw9W1 PHE 81 HZ -0.03 -0.01 0.00 -0.04 7.32 7.25 1uw9W1 GLY 82 H 0.18 0.16 0.16 -0.55 8.43 8.39 1uw9W1 GLY 82 HA2 0.09 0.02 0.32 -0.51 4.01 3.93 1uw9W1 GLY 82 HA3 0.10 0.07 0.48 -0.51 4.01 4.15 1uw9W1 CYS 83 H 0.08 0.44 -0.34 -0.55 8.50 8.13 1uw9W1 CYS 83 HA 0.05 -0.04 0.44 -0.75 4.58 4.27 1uw9W1 CYS 83 HB2 0.05 0.01 0.05 -0.04 2.97 3.04 1uw9W1 CYS 83 HB3 0.05 0.14 0.18 -0.04 2.97 3.30 1uw9W1 ARG 84 H 0.03 0.08 0.23 -0.55 8.46 8.25 1uw9W1 ARG 84 HA 0.01 0.24 0.79 -0.75 4.34 4.63 1uw9W1 ARG 84 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 1uw9W1 ARG 84 HB3 0.00 -0.02 0.19 -0.04 1.80 1.93 1uw9W1 ARG 84 HG2 0.00 0.05 -0.01 -0.04 1.67 1.66 1uw9W1 ARG 84 HG3 0.02 0.10 -0.51 -0.04 1.67 1.25 1uw9W1 ARG 84 HD2 0.02 0.06 -0.01 -0.04 3.22 3.25 1uw9W1 ARG 84 HD3 0.01 -0.06 0.02 -0.04 3.22 3.14 1uw9W1 ASP 85 H 0.03 0.12 -0.01 -0.55 8.40 7.99 1uw9W1 ASP 85 HA 0.02 0.30 0.96 -0.75 4.63 5.16 1uw9W1 ASP 85 HB2 0.02 0.11 -0.02 -0.04 2.71 2.78 1uw9W1 ASP 85 HB3 0.03 -0.02 0.19 -0.04 2.70 2.85 1uw9W1 PRO 86 HA 0.04 0.11 0.34 -0.51 4.44 4.41 1uw9W1 PRO 86 HB2 0.03 0.02 -0.03 -0.04 2.28 2.26 1uw9W1 PRO 86 HB3 0.04 0.06 -0.03 -0.04 2.02 2.05 1uw9W1 PRO 86 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 1uw9W1 PRO 86 HG3 0.02 0.11 0.02 -0.04 2.03 2.14 1uw9W1 PRO 86 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 1uw9W1 PRO 86 HD3 0.02 0.39 0.13 -0.04 3.65 4.14 1uw9W1 MET 87 H 0.02 0.17 -0.21 -0.55 8.47 7.91 1uw9W1 MET 87 HA 0.02 0.07 0.37 -0.75 4.52 4.23 1uw9W1 MET 87 HB2 0.02 0.00 0.02 -0.04 2.15 2.16 1uw9W1 MET 87 HB3 0.02 0.05 -0.00 -0.04 2.03 2.05 1uw9W1 MET 87 HG2 0.02 -0.00 0.04 -0.04 2.63 2.65 1uw9W1 MET 87 HG3 0.01 0.06 0.01 -0.04 2.56 2.61 1uw9W1 MET 87 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1uw9W1 GLN 88 H 0.03 0.21 -0.30 -0.55 8.47 7.86 1uw9W1 GLN 88 HA 0.04 0.07 0.48 -0.75 4.36 4.19 1uw9W1 GLN 88 HB2 0.03 -0.01 0.16 -0.04 2.15 2.30 1uw9W1 GLN 88 HB3 0.04 0.06 -0.02 -0.04 2.02 2.07 1uw9W1 GLN 88 HG2 0.05 0.01 0.02 -0.04 2.40 2.44 1uw9W1 GLN 88 HG3 0.04 -0.02 0.03 -0.04 2.39 2.40 1uw9W1 GLN 88 HE21 0.04 0.03 0.02 -0.04 6.97 7.01 1uw9W1 GLN 88 HE22 0.03 -0.03 0.03 -0.04 7.69 7.68 1uw9W1 VAL 89 H 0.04 0.29 -0.14 -0.55 8.24 7.88 1uw9W1 VAL 89 HA 0.05 0.07 0.48 -0.75 4.13 3.97 1uw9W1 VAL 89 HB 0.04 0.13 0.15 -0.04 2.12 2.40 1uw9W1 VAL 89 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1uw9W1 VAL 89 HG23 0.05 0.03 0.02 -0.04 0.95 1.00 1uw9W1 LEU 90 H 0.03 0.48 -0.10 -0.55 8.37 8.23 1uw9W1 LEU 90 HA 0.01 0.03 0.35 -0.75 4.35 3.98 1uw9W1 LEU 90 HB2 0.02 0.07 0.14 -0.04 1.64 1.83 1uw9W1 LEU 90 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 1uw9W1 LEU 90 HG 0.03 0.15 0.03 -0.04 1.64 1.81 1uw9W1 LEU 90 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 1uw9W1 LEU 90 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1uw9W1 ARG 91 H 0.02 0.54 -0.17 -0.55 8.46 8.31 1uw9W1 ARG 91 HA 0.01 0.02 0.51 -0.75 4.34 4.12 1uw9W1 ARG 91 HB2 0.04 0.10 0.16 -0.04 1.90 2.16 1uw9W1 ARG 91 HB3 0.04 -0.03 0.01 -0.04 1.80 1.77 1uw9W1 ARG 91 HG2 0.02 -0.04 0.04 -0.04 1.67 1.64 1uw9W1 ARG 91 HG3 0.02 0.13 0.06 -0.04 1.67 1.84 1uw9W1 ARG 91 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1uw9W1 ARG 91 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1uw9W1 GLU 92 H 0.05 0.45 -0.26 -0.55 8.60 8.29 1uw9W1 GLU 92 HA 0.13 0.02 0.54 -0.75 4.29 4.22 1uw9W1 GLU 92 HB2 0.09 0.12 0.17 -0.04 2.09 2.43 1uw9W1 GLU 92 HB3 0.20 -0.05 -0.01 -0.04 1.99 2.09 1uw9W1 GLU 92 HG2 0.13 0.12 0.04 -0.04 2.34 2.59 1uw9W1 GLU 92 HG3 0.21 0.01 0.00 -0.04 2.34 2.51 1uw9W1 ILE 93 H -0.03 0.53 -0.11 -0.55 8.25 8.09 1uw9W1 ILE 93 HA -0.19 0.00 0.43 -0.75 4.18 3.67 1uw9W1 ILE 93 HB -0.04 0.14 0.15 -0.04 1.89 2.10 1uw9W1 ILE 93 HG12 -0.08 -0.03 -0.03 -0.04 1.49 1.31 1uw9W1 ILE 93 HG13 -0.04 0.09 0.01 -0.04 1.21 1.22 1uw9W1 ILE 93 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1uw9W1 ILE 93 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 1uw9W1 VAL 94 H -0.06 0.45 -0.21 -0.55 8.24 7.87 1uw9W1 VAL 94 HA -0.09 0.02 0.36 -0.75 4.13 3.66 1uw9W1 VAL 94 HB -0.03 0.13 0.17 -0.04 2.12 2.35 1uw9W1 VAL 94 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 1uw9W1 VAL 94 HG23 -0.03 0.04 0.03 -0.04 0.95 0.95 1uw9W1 ALA 95 H -0.07 0.52 -0.11 -0.55 8.40 8.19 1uw9W1 ALA 95 HA -0.05 0.01 0.41 -0.75 4.34 3.96 1uw9W1 ALA 95 HB3 0.19 0.00 0.09 -0.04 1.41 1.64 1uw9W1 CYS 96 H -0.63 0.71 -0.13 -0.55 8.50 7.90 1uw9W1 CYS 96 HA -2.46 -0.01 0.44 -0.75 4.58 1.79 1uw9W1 CYS 96 HB2 -2.04 -0.01 0.06 -0.04 2.97 0.93 1uw9W1 CYS 96 HB3 -0.70 0.08 0.12 -0.04 2.97 2.43 1uw9W1 THR 97 H -0.35 0.61 -0.09 -0.55 8.28 7.90 1uw9W1 THR 97 HA -0.19 0.11 0.24 -0.75 4.39 3.79 1uw9W1 THR 97 HB -0.12 -0.02 -0.02 -0.04 4.32 4.11 1uw9W1 THR 97 HG23 -0.15 0.01 -0.04 -0.04 1.22 1.00 1uw9W1 LYS 98 H -0.20 0.42 -0.39 -0.55 8.42 7.70 1uw9W1 LYS 98 HA -0.10 0.02 0.50 -0.75 4.32 3.98 1uw9W1 LYS 98 HB2 -0.09 0.11 0.10 -0.04 1.87 1.96 1uw9W1 LYS 98 HB3 -0.09 0.06 0.10 -0.04 1.79 1.82 1uw9W1 LYS 98 HG2 -0.07 -0.01 -0.09 -0.04 1.46 1.26 1uw9W1 LYS 98 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 1uw9W1 LYS 98 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.55 1uw9W1 LYS 98 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1uw9W1 LYS 98 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1uw9W1 LYS 98 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.87 1uw9W1 ALA 99 H -0.22 0.46 -0.15 -0.55 8.40 7.95 1uw9W1 ALA 99 HA -0.22 0.00 0.45 -0.75 4.34 3.82 1uw9W1 ALA 99 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.36 1uw9W1 PHE 100 H -0.17 0.49 -0.31 -0.55 8.34 7.80 1uw9W1 PHE 100 HA -0.10 0.11 0.82 -0.75 4.62 4.69 1uw9W1 PHE 100 HB2 -0.39 0.11 0.05 -0.04 3.15 2.88 1uw9W1 PHE 100 HB3 -0.15 -0.16 0.04 -0.04 3.06 2.76 1uw9W1 PHE 100 HD2 -0.27 0.02 -0.06 -0.04 7.28 6.93 1uw9W1 PHE 100 HE2 0.13 -0.03 -0.06 -0.04 7.38 7.38 1uw9W1 PHE 100 HZ 0.18 -0.02 -0.05 -0.04 7.32 7.38 1uw9W1 PRO 101 HA -0.08 0.22 0.46 -0.51 4.44 4.54 1uw9W1 PRO 101 HB2 -0.05 -0.08 0.01 -0.04 2.28 2.12 1uw9W1 PRO 101 HB3 -0.07 0.10 0.13 -0.04 2.02 2.13 1uw9W1 PRO 101 HG2 -0.04 -0.10 0.02 -0.04 2.03 1.87 1uw9W1 PRO 101 HG3 -0.07 0.05 0.04 -0.04 2.03 2.01 1uw9W1 PRO 101 HD2 -0.10 0.07 0.02 -0.04 3.68 3.63 1uw9W1 PRO 101 HD3 -0.13 0.44 -0.36 -0.04 3.65 3.57 1uw9W1 ASP 102 H 0.01 0.09 -0.29 -0.55 8.40 7.66 1uw9W1 ASP 102 HA -0.06 0.12 0.83 -0.75 4.63 4.77 1uw9W1 ASP 102 HB2 0.02 0.00 0.02 -0.04 2.71 2.71 1uw9W1 ASP 102 HB3 -0.01 -0.07 0.17 -0.04 2.70 2.75 1uw9W1 ALA 103 H -0.02 0.39 -0.33 -0.55 8.40 7.89 1uw9W1 ALA 103 HA -0.05 0.00 0.72 -0.75 4.34 4.26 1uw9W1 ALA 103 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 1uw9W1 TYR 104 H -0.02 0.49 0.30 -0.55 8.29 8.51 1uw9W1 TYR 104 HA -0.17 0.28 0.82 -0.75 4.56 4.74 1uw9W1 TYR 104 HB2 -0.63 0.01 0.16 -0.04 3.06 2.55 1uw9W1 TYR 104 HB3 -0.14 0.01 0.03 -0.04 2.98 2.84 1uw9W1 TYR 104 HD2 -0.38 0.02 -0.00 -0.04 7.15 6.74 1uw9W1 TYR 104 HE2 -0.09 -0.04 0.01 -0.04 6.85 6.69 1uw9W1 VAL 105 H 0.03 0.59 0.34 -0.55 8.24 8.65 1uw9W1 VAL 105 HA 0.26 0.29 1.05 -0.75 4.13 4.98 1uw9W1 VAL 105 HB -0.04 -0.09 0.04 -0.04 2.12 1.99 1uw9W1 VAL 105 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1uw9W1 VAL 105 HG23 -0.06 0.02 -0.34 -0.04 0.95 0.53 1uw9W1 ARG 106 H 0.28 0.71 0.35 -0.55 8.46 9.25 1uw9W1 ARG 106 HA -0.07 0.03 1.12 -0.75 4.34 4.67 1uw9W1 ARG 106 HB2 -0.17 0.07 -0.15 -0.04 1.90 1.61 1uw9W1 ARG 106 HB3 -0.05 -0.01 -0.16 -0.04 1.80 1.54 1uw9W1 ARG 106 HG2 0.00 0.02 -0.05 -0.04 1.67 1.60 1uw9W1 ARG 106 HG3 -0.17 -0.04 -0.24 -0.04 1.67 1.19 1uw9W1 ARG 106 HD2 -0.43 -0.01 -0.16 -0.04 3.22 2.57 1uw9W1 ARG 106 HD3 -1.08 0.04 -0.15 -0.04 3.22 1.99 1uw9W1 LEU 107 H -0.39 0.55 0.33 -0.55 8.37 8.31 1uw9W1 LEU 107 HA -0.16 0.20 1.06 -0.75 4.35 4.70 1uw9W1 LEU 107 HB2 -0.24 -0.03 0.06 -0.04 1.64 1.39 1uw9W1 LEU 107 HB3 -0.77 0.01 0.15 -0.04 1.64 1.00 1uw9W1 LEU 107 HG -0.22 0.03 -0.32 -0.04 1.64 1.09 1uw9W1 LEU 107 HD13 -0.06 0.03 0.03 -0.04 0.93 0.88 1uw9W1 LEU 107 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 1uw9W1 VAL 108 H -0.17 0.75 0.40 -0.55 8.24 8.67 1uw9W1 VAL 108 HA -0.24 0.19 0.91 -0.75 4.13 4.23 1uw9W1 VAL 108 HB -0.40 0.06 0.19 -0.04 2.12 1.93 1uw9W1 VAL 108 HG13 -0.21 -0.00 -0.24 -0.04 0.97 0.48 1uw9W1 VAL 108 HG23 -0.46 0.01 -0.20 -0.04 0.95 0.26 1uw9W1 ALA 109 H -0.34 0.43 0.27 -0.55 8.40 8.21 1uw9W1 ALA 109 HA -0.26 0.39 0.64 -0.75 4.34 4.35 1uw9W1 ALA 109 HB3 0.03 -0.01 -0.18 -0.04 1.41 1.21 1uw9W1 PHE 110 H -0.01 0.63 0.29 -0.55 8.34 8.69 1uw9W1 PHE 110 HA -0.11 0.16 1.05 -0.75 4.62 4.96 1uw9W1 PHE 110 HB2 0.04 -0.02 0.04 -0.04 3.15 3.17 1uw9W1 PHE 110 HB3 0.01 0.04 -0.13 -0.04 3.06 2.94 1uw9W1 PHE 110 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.04 1uw9W1 PHE 110 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.21 1uw9W1 PHE 110 HZ -0.00 0.02 -0.12 -0.04 7.32 7.18 1uw9W1 ASP 111 H -0.01 0.74 0.32 -0.55 8.40 8.90 1uw9W1 ASP 111 HA 0.21 0.18 0.89 -0.75 4.63 5.16 1uw9W1 ASP 111 HB2 -0.42 0.08 0.07 -0.04 2.71 2.41 1uw9W1 ASP 111 HB3 -0.09 0.05 0.20 -0.04 2.70 2.82 1uw9W1 ASN 112 H 0.17 0.28 0.12 -0.55 8.53 8.56 1uw9W1 ASN 112 HA 0.08 0.14 0.55 -0.75 4.76 4.77 1uw9W1 ASN 112 HB2 0.07 0.05 0.11 -0.04 2.88 3.07 1uw9W1 ASN 112 HB3 0.15 0.01 0.04 -0.04 2.79 2.95 1uw9W1 ASN 112 HD21 0.05 0.02 -0.03 -0.04 7.03 7.03 1uw9W1 ASN 112 HD22 0.04 0.00 -0.01 -0.04 7.74 7.73 1uw9W1 GLN 113 H 0.10 0.03 -0.13 -0.55 8.47 7.92 1uw9W1 GLN 113 HA 0.05 0.18 0.60 -0.75 4.36 4.43 1uw9W1 GLN 113 HB2 0.09 -0.07 0.10 -0.04 2.15 2.24 1uw9W1 GLN 113 HB3 0.06 0.06 -0.00 -0.04 2.02 2.09 1uw9W1 GLN 113 HG2 0.09 -0.07 0.03 -0.04 2.40 2.41 1uw9W1 GLN 113 HG3 0.07 0.05 0.03 -0.04 2.39 2.50 1uw9W1 GLN 113 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1uw9W1 GLN 113 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 1uw9W1 LYS 114 H 0.05 0.00 -0.07 -0.55 8.42 7.85 1uw9W1 LYS 114 HA 0.02 0.15 0.58 -0.75 4.32 4.32 1uw9W1 LYS 114 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 1uw9W1 LYS 114 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.77 1uw9W1 LYS 114 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1uw9W1 LYS 114 HG3 0.04 -0.06 -0.05 -0.04 1.46 1.35 1uw9W1 LYS 114 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1uw9W1 LYS 114 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1uw9W1 LYS 114 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 1uw9W1 LYS 114 HE3 0.00 0.01 -0.01 -0.04 2.99 2.94 1uw9W1 GLN 115 H 0.04 -0.09 -0.61 -0.55 8.47 7.26 1uw9W1 GLN 115 HA 0.03 0.03 0.34 -0.75 4.36 4.01 1uw9W1 GLN 115 HB2 0.01 0.08 -0.07 -0.04 2.15 2.13 1uw9W1 GLN 115 HB3 0.01 0.09 0.12 -0.04 2.02 2.19 1uw9W1 GLN 115 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.34 1uw9W1 GLN 115 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.28 1uw9W1 GLN 115 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1uw9W1 GLN 115 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 1uw9W1 VAL 116 H 0.04 0.40 0.12 -0.55 8.24 8.25 1uw9W1 VAL 116 HA 0.05 0.08 0.58 -0.75 4.13 4.08 1uw9W1 VAL 116 HB -0.01 0.19 -0.35 -0.04 2.12 1.92 1uw9W1 VAL 116 HG13 -0.06 -0.03 -0.25 -0.04 0.97 0.59 1uw9W1 VAL 116 HG23 -0.02 0.03 0.07 -0.04 0.95 0.99 1uw9W1 GLN 117 H 0.10 0.15 0.13 -0.55 8.47 8.30 1uw9W1 GLN 117 HA -0.07 0.10 0.80 -0.75 4.36 4.44 1uw9W1 GLN 117 HB2 0.11 -0.02 0.12 -0.04 2.15 2.32 1uw9W1 GLN 117 HB3 -0.07 0.01 0.10 -0.04 2.02 2.02 1uw9W1 GLN 117 HG2 -0.25 0.03 0.03 -0.04 2.40 2.17 1uw9W1 GLN 117 HG3 -0.54 -0.04 0.07 -0.04 2.39 1.85 1uw9W1 GLN 117 HE21 -0.20 -0.03 -0.07 -0.04 6.97 6.63 1uw9W1 GLN 117 HE22 -0.20 0.18 -0.14 -0.04 7.69 7.49 1uw9W1 ILE 118 H -0.35 0.66 0.45 -0.55 8.25 8.46 1uw9W1 ILE 118 HA -0.30 0.19 0.80 -0.75 4.18 4.11 1uw9W1 ILE 118 HB -0.62 -0.03 -0.06 -0.04 1.89 1.13 1uw9W1 ILE 118 HG12 -1.59 0.00 -0.03 -0.04 1.49 -0.17 1uw9W1 ILE 118 HG13 -0.49 0.02 0.15 -0.04 1.21 0.85 1uw9W1 ILE 118 HG23 -1.57 0.02 -0.25 -0.04 0.93 -0.92 1uw9W1 ILE 118 HD13 -0.30 -0.01 -0.02 -0.04 0.88 0.51 1uw9W1 MET 119 H -0.28 0.24 0.27 -0.55 8.47 8.15 1uw9W1 MET 119 HA -0.12 0.14 0.40 -0.75 4.52 4.18 1uw9W1 MET 119 HB2 0.13 -0.03 0.10 -0.04 2.15 2.31 1uw9W1 MET 119 HB3 0.01 0.16 -0.05 -0.04 2.03 2.11 1uw9W1 MET 119 HG2 0.23 0.04 -0.18 -0.04 2.63 2.68 1uw9W1 MET 119 HG3 -0.09 -0.14 -0.09 -0.04 2.56 2.20 1uw9W1 MET 119 HE3 0.51 0.01 -0.15 -0.04 2.10 2.43 1uw9W1 GLY 120 H 0.01 0.24 0.14 -0.55 8.43 8.27 1uw9W1 GLY 120 HA2 -0.17 0.36 0.70 -0.51 4.01 4.39 1uw9W1 GLY 120 HA3 -0.15 0.02 0.41 -0.51 4.01 3.78 1uw9W1 PHE 121 H -0.38 0.57 0.34 -0.55 8.34 8.32 1uw9W1 PHE 121 HA -0.02 0.14 0.45 -0.75 4.62 4.44 1uw9W1 PHE 121 HB2 0.17 0.08 0.16 -0.04 3.15 3.52 1uw9W1 PHE 121 HB3 0.08 0.12 0.12 -0.04 3.06 3.34 1uw9W1 PHE 121 HD2 0.11 0.11 -0.30 -0.04 7.28 7.17 1uw9W1 PHE 121 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.32 1uw9W1 PHE 121 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.30 1uw9W1 LEU 122 H 0.17 0.24 0.15 -0.55 8.37 8.38 1uw9W1 LEU 122 HA -0.05 0.05 0.69 -0.75 4.35 4.28 1uw9W1 LEU 122 HB2 -0.13 0.04 0.12 -0.04 1.64 1.63 1uw9W1 LEU 122 HB3 -0.04 -0.00 0.06 -0.04 1.64 1.62 1uw9W1 LEU 122 HG -0.17 -0.05 -0.17 -0.04 1.64 1.20 1uw9W1 LEU 122 HD13 -0.30 0.03 -0.03 -0.04 0.93 0.59 1uw9W1 LEU 122 HD23 -0.55 -0.00 -0.12 -0.04 0.89 0.17 1uw9W1 VAL 123 H -0.04 0.60 0.53 -0.55 8.24 8.78 1uw9W1 VAL 123 HA 0.07 0.18 0.94 -0.75 4.13 4.56 1uw9W1 VAL 123 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1uw9W1 VAL 123 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1uw9W1 VAL 123 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 1uw9W1 GLN 124 H -0.07 0.41 0.33 -0.55 8.47 8.59 1uw9W1 GLN 124 HA -0.13 0.13 0.61 -0.75 4.36 4.21 1uw9W1 GLN 124 HB2 -0.10 0.04 -0.05 -0.04 2.15 2.00 1uw9W1 GLN 124 HB3 -0.10 -0.10 0.04 -0.04 2.02 1.81 1uw9W1 GLN 124 HG2 -0.19 0.09 -0.40 -0.04 2.40 1.86 1uw9W1 GLN 124 HG3 -0.14 0.01 -0.00 -0.04 2.39 2.22 1uw9W1 GLN 124 HE21 -0.09 0.16 0.09 -0.04 6.97 7.08 1uw9W1 GLN 124 HE22 -0.12 0.32 -0.12 -0.04 7.69 7.74 1uw9W1 ARG 125 H -0.25 0.22 0.11 -0.55 8.46 7.98 1uw9W1 ARG 125 HA -0.74 0.14 0.64 -0.75 4.34 3.63 1uw9W1 ARG 125 HB2 -0.65 -0.01 0.09 -0.04 1.90 1.29 1uw9W1 ARG 125 HB3 -0.40 -0.04 -0.03 -0.04 1.80 1.29 1uw9W1 ARG 125 HG2 -0.47 -0.06 -0.03 -0.04 1.67 1.07 1uw9W1 ARG 125 HG3 -0.35 0.18 -0.26 -0.04 1.67 1.20 1uw9W1 ARG 125 HD2 -1.27 0.05 -0.11 -0.04 3.22 1.84 1uw9W1 ARG 125 HD3 -0.63 -0.04 -0.09 -0.04 3.22 2.41 1uw9W1 PRO 126 HA -0.17 0.17 0.46 -0.51 4.44 4.39 1uw9W1 PRO 126 HB2 -0.10 -0.19 0.02 -0.04 2.28 1.96 1uw9W1 PRO 126 HB3 -0.15 0.27 0.11 -0.04 2.02 2.20 1uw9W1 PRO 126 HG2 -0.33 -0.07 0.06 -0.04 2.03 1.65 1uw9W1 PRO 126 HG3 -0.32 0.02 0.05 -0.04 2.03 1.75 1uw9W1 PRO 126 HD2 -1.91 0.05 0.13 -0.04 3.68 1.91 1uw9W1 PRO 126 HD3 -0.85 0.21 -0.46 -0.04 3.65 2.51 1uw9W1 LYS 127 H -0.06 0.19 0.23 -0.55 8.42 8.22 1uw9W1 LYS 127 HA 0.03 0.18 0.48 -0.75 4.32 4.26 1uw9W1 LYS 127 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 1uw9W1 LYS 127 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 1uw9W1 LYS 127 HG2 -0.03 -0.07 0.21 -0.04 1.46 1.52 1uw9W1 LYS 127 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1uw9W1 LYS 127 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.66 1uw9W1 LYS 127 HD3 -0.03 0.05 0.09 -0.04 1.68 1.75 1uw9W1 LYS 127 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 1uw9W1 LYS 127 HE3 -0.04 0.07 0.05 -0.04 2.99 3.03 1uw9W1 SER 128 H -0.00 -0.01 -0.31 -0.55 8.46 7.58 1uw9W1 SER 128 HA 0.05 0.15 0.55 -0.75 4.49 4.49 1uw9W1 SER 128 HB2 0.04 0.00 0.07 -0.04 3.95 4.02 1uw9W1 SER 128 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 1uw9W1 ALA 129 H 0.07 0.38 -0.41 -0.55 8.40 7.89 1uw9W1 ALA 129 HA 0.20 -0.07 0.42 -0.75 4.34 4.14 1uw9W1 ALA 129 HB3 0.20 0.00 0.03 -0.04 1.41 1.61 1uw9W1 ARG 130 H 0.21 0.06 0.19 -0.55 8.46 8.37 1uw9W1 ARG 130 HA 0.02 0.26 0.78 -0.75 4.34 4.64 1uw9W1 ARG 130 HB2 -0.01 -0.02 0.23 -0.04 1.90 2.06 1uw9W1 ARG 130 HB3 0.02 0.10 -0.01 -0.04 1.80 1.87 1uw9W1 ARG 130 HG2 0.10 -0.07 0.09 -0.04 1.67 1.74 1uw9W1 ARG 130 HG3 0.04 -0.05 0.00 -0.04 1.67 1.62 1uw9W1 ARG 130 HD2 0.06 0.20 0.02 -0.04 3.22 3.46 1uw9W1 ARG 130 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 1uw9W1 ASP 131 H 0.39 0.07 0.02 -0.55 8.40 8.33 1uw9W1 ASP 131 HA 0.09 0.15 0.71 -0.75 4.63 4.83 1uw9W1 ASP 131 HB2 0.12 -0.02 0.16 -0.04 2.71 2.93 1uw9W1 ASP 131 HB3 0.17 -0.01 0.06 -0.04 2.70 2.88 1uw9W1 TRP 132 H 0.02 0.18 -0.40 -0.55 7.97 7.22 1uw9W1 TRP 132 HA 0.03 0.11 0.72 -0.75 4.62 4.73 1uw9W1 TRP 132 HB2 0.08 0.12 -0.01 -0.04 3.23 3.38 1uw9W1 TRP 132 HB3 0.17 -0.06 -0.27 -0.04 3.23 3.03 1uw9W1 TRP 132 HD1 0.11 -0.34 -0.30 -0.04 7.22 6.65 1uw9W1 TRP 132 HE1 0.03 0.27 -0.13 -0.04 10.20 10.33 1uw9W1 TRP 132 HE3 0.03 0.21 -0.24 -0.04 7.59 7.55 1uw9W1 TRP 132 HZ2 0.00 0.02 -0.06 -0.04 7.44 7.36 1uw9W1 TRP 132 HZ3 0.01 -0.05 -0.14 -0.04 7.13 6.91 1uw9W1 TRP 132 HH2 0.00 -0.06 -0.07 -0.04 7.19 7.03 1uw9W1 GLN 133 H 0.15 0.18 0.12 -0.55 8.47 8.37 1uw9W1 GLN 133 HA -0.42 0.21 1.00 -0.75 4.36 4.39 1uw9W1 GLN 133 HB2 -0.16 -0.05 -0.06 -0.04 2.15 1.85 1uw9W1 GLN 133 HB3 -0.20 -0.00 -0.18 -0.04 2.02 1.60 1uw9W1 GLN 133 HG2 -0.14 0.10 -0.16 -0.04 2.40 2.15 1uw9W1 GLN 133 HG3 -0.23 0.08 -0.10 -0.04 2.39 2.09 1uw9W1 GLN 133 HE21 -0.16 -0.13 -0.05 -0.04 6.97 6.59 1uw9W1 GLN 133 HE22 -0.13 0.16 0.02 -0.04 7.69 7.70 1uw9W1 PRO 134 HA 0.09 0.12 0.61 -0.51 4.44 4.74 1uw9W1 PRO 134 HB2 -0.05 -0.12 -0.01 -0.04 2.28 2.06 1uw9W1 PRO 134 HB3 -0.09 0.07 0.12 -0.04 2.02 2.08 1uw9W1 PRO 134 HG2 -0.15 -0.04 0.03 -0.04 2.03 1.83 1uw9W1 PRO 134 HG3 -0.19 0.08 0.06 -0.04 2.03 1.94 1uw9W1 PRO 134 HD2 -0.29 0.16 0.23 -0.04 3.68 3.73 1uw9W1 PRO 134 HD3 -0.54 0.20 0.13 -0.04 3.65 3.40 1uw9W1 ALA 135 H 0.07 0.14 0.14 -0.55 8.40 8.21 1uw9W1 ALA 135 HA 0.03 0.17 0.30 -0.75 4.34 4.09 1uw9W1 ALA 135 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1uw9W1 ASN 136 H -0.01 0.05 -0.22 -0.55 8.53 7.80 1uw9W1 ASN 136 HA -0.01 0.14 0.46 -0.75 4.76 4.60 1uw9W1 ASN 136 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 1uw9W1 ASN 136 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 1uw9W1 ASN 136 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 1uw9W1 ASN 136 HD22 -0.01 0.00 0.01 -0.04 7.74 7.69 1uw9W1 LYS 137 H -0.10 0.47 -0.49 -0.55 8.42 7.75 1uw9W1 LYS 137 HA -0.11 0.27 0.93 -0.75 4.32 4.66 1uw9W1 LYS 137 HB2 -0.16 0.03 0.06 -0.04 1.87 1.76 1uw9W1 LYS 137 HB3 -0.15 0.01 0.14 -0.04 1.79 1.75 1uw9W1 LYS 137 HG2 -0.09 0.02 -0.27 -0.04 1.46 1.08 1uw9W1 LYS 137 HG3 -0.12 -0.06 -0.05 -0.04 1.46 1.20 1uw9W1 LYS 137 HD2 -0.10 0.04 0.04 -0.04 1.69 1.63 1uw9W1 LYS 137 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1uw9W1 LYS 137 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.81 1uw9W1 LYS 137 HE3 -0.15 0.04 0.03 -0.04 2.99 2.87 1uw9W1 ARG 138 H -0.20 0.29 -0.13 -0.55 8.46 7.87 1uw9W1 ARG 138 HA -0.51 0.10 0.44 -0.75 4.34 3.61 1uw9W1 ARG 138 HB2 -0.38 0.09 0.12 -0.04 1.90 1.68 1uw9W1 ARG 138 HB3 -1.58 -0.07 0.04 -0.04 1.80 0.15 1uw9W1 ARG 138 HG2 -0.31 -0.01 -0.04 -0.04 1.67 1.26 1uw9W1 ARG 138 HG3 -0.16 0.12 -0.12 -0.04 1.67 1.47 1uw9W1 ARG 138 HD2 0.10 -0.02 0.02 -0.04 3.22 3.28 1uw9W1 ARG 138 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1uw9W1 SER 139 H -0.20 0.18 -0.22 -0.55 8.46 7.67 1uw9W1 SER 139 HA -0.17 0.25 0.78 -0.75 4.49 4.60 1uw9W1 SER 139 HB2 0.12 -0.14 -0.33 -0.04 3.95 3.55 1uw9W1 SER 139 HB3 0.22 0.01 -0.26 -0.04 3.93 3.87 1uw9W1 VAL 140 H -0.01 0.47 0.14 -0.55 8.24 8.29 1uw9W1 VAL 140 HA -0.03 0.28 0.78 -0.75 4.13 4.40 1uw9W1 VAL 140 HB -0.03 -0.02 0.06 -0.04 2.12 2.09 1uw9W1 VAL 140 HG13 -0.08 0.02 -0.23 -0.04 0.97 0.64 1uw9W1 VAL 140 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94