============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 1 0.840 36.617 -29.607 59.680 -99.200 -91.000 PHE 2 1.000 34.325 -31.650 49.243 -99.200 -91.000 HIS 5 0.900 22.829 -33.904 47.581 -99.200 -91.000 HIS 7 0.900 20.296 -28.962 46.443 -99.200 -91.000 PHE 13 1.000 29.067 -13.157 50.479 -99.200 -91.000 PHE 32 1.000 15.731 -29.096 43.514 -99.200 -91.000 PHE 33 1.000 14.517 -23.202 37.685 -99.200 -91.000 TYR 39 0.840 9.487 -22.610 27.463 -99.200 -91.000 PHE 46 1.000 22.518 -27.773 33.790 -99.200 -91.000 PHE 52 1.000 26.161 -15.033 40.845 -99.200 -91.000 HIS 64 0.900 35.791 -28.701 44.548 -99.200 -91.000 HIS 70 0.900 15.597 -33.508 42.284 -99.200 -91.000 TYR 78 0.840 15.157 -37.162 28.320 -99.200 -91.000 PHE 80 1.000 18.038 -27.366 23.619 -99.200 -91.000 TYR 84 0.840 25.522 -26.265 28.121 -99.200 -91.000 TRP 90 1.040 29.485 -30.884 31.972 -99.200 -91.000 TRP6 90 1.020 29.187 -28.545 32.170 -99.200 -91.000 PHE 93 1.000 27.168 -35.725 34.032 -99.200 -91.000 HIS 125 0.900 16.766 -37.536 45.629 -99.200 -91.000 PHE 147 1.000 28.006 -44.824 36.541 -99.200 -91.000 HIS 156 0.900 19.902 -37.017 50.150 -99.200 -91.000 PHE 159 1.000 19.268 -47.767 62.026 -99.200 -91.000 TYR 169 0.840 27.483 -48.602 42.057 -99.200 -91.000 TRP 170 1.040 32.902 -44.080 46.228 -99.200 -91.000 TRP6 170 1.020 34.620 -43.182 47.562 -99.200 -91.000 HIS 185 0.900 28.907 -50.616 59.389 -99.200 -91.000 PHE 189 1.000 29.595 -45.619 55.498 -99.200 -91.000 TYR 196 0.840 16.713 -23.461 46.398 -99.200 -91.000 PHE 224 1.000 31.840 -39.379 43.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3guwA1 TYR 2 HA 0.10 -0.09 0.13 -0.75 4.56 3.94 3guwA1 TYR 2 HB2 0.05 -0.04 -0.38 -0.04 3.06 2.65 3guwA1 TYR 2 HB3 0.08 -0.02 0.04 -0.04 2.98 3.03 3guwA1 TYR 2 HD2 0.04 0.02 0.02 -0.04 7.15 7.19 3guwA1 TYR 2 HE2 0.02 -0.02 0.00 -0.04 6.85 6.82 3guwA1 PHE 3 H 0.32 0.21 0.12 -0.55 8.34 8.45 3guwA1 PHE 3 HA 0.10 0.27 0.83 -0.75 4.62 5.07 3guwA1 PHE 3 HB2 0.09 -0.02 -0.24 -0.04 3.15 2.93 3guwA1 PHE 3 HB3 0.08 0.32 0.15 -0.04 3.06 3.57 3guwA1 PHE 3 HD2 0.09 0.01 -0.30 -0.04 7.28 7.04 3guwA1 PHE 3 HE2 0.14 -0.03 -0.22 -0.04 7.38 7.23 3guwA1 PHE 3 HZ 0.06 0.07 -0.26 -0.04 7.32 7.15 3guwA1 ASP 4 H -0.45 0.68 0.29 -0.55 8.40 8.37 3guwA1 ASP 4 HA 0.19 0.37 1.11 -0.75 4.63 5.54 3guwA1 ASP 4 HB2 0.05 0.00 -0.10 -0.04 2.71 2.62 3guwA1 ASP 4 HB3 -0.06 0.02 0.14 -0.04 2.70 2.75 3guwA1 SER 5 H 0.33 0.33 0.13 -0.55 8.46 8.71 3guwA1 SER 5 HA 0.24 0.06 0.41 -0.75 4.49 4.44 3guwA1 SER 5 HB2 0.20 -0.06 0.02 -0.04 3.95 4.06 3guwA1 SER 5 HB3 0.35 0.06 0.01 -0.04 3.93 4.31 3guwA1 HIS 6 H 0.11 0.16 0.10 -0.55 8.41 8.24 3guwA1 HIS 6 HA -0.06 -0.02 0.37 -0.75 4.63 4.16 3guwA1 HIS 6 HB2 0.01 0.01 -0.23 -0.04 3.26 3.02 3guwA1 HIS 6 HB3 0.02 -0.04 0.05 -0.04 3.20 3.18 3guwA1 HIS 6 HD2 -0.34 -0.04 -0.17 -0.04 6.97 6.38 3guwA1 HIS 6 HE1 0.07 -0.02 -0.12 -0.04 7.75 7.64 3guwA1 LEU 7 H -0.00 0.26 0.02 -0.55 8.37 8.10 3guwA1 LEU 7 HA -0.10 -0.07 0.44 -0.75 4.35 3.86 3guwA1 LEU 7 HB2 -0.03 -0.03 -0.15 -0.04 1.64 1.39 3guwA1 LEU 7 HB3 -0.04 0.08 -0.31 -0.04 1.64 1.34 3guwA1 LEU 7 HG -0.04 0.14 -0.39 -0.04 1.64 1.31 3guwA1 LEU 7 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.71 3guwA1 LEU 7 HD23 -0.07 -0.02 -0.24 -0.04 0.89 0.51 3guwA1 HIS 8 H -0.15 0.18 -0.18 -0.55 8.41 7.71 3guwA1 HIS 8 HA 0.08 -0.01 0.54 -0.75 4.63 4.49 3guwA1 HIS 8 HB2 0.02 0.03 0.14 -0.04 3.26 3.40 3guwA1 HIS 8 HB3 0.10 -0.04 -0.06 -0.04 3.20 3.16 3guwA1 HIS 8 HD2 0.21 0.34 -0.06 -0.04 6.97 7.42 3guwA1 HIS 8 HE1 -0.12 -0.01 -0.13 -0.04 7.75 7.45 3guwA1 SER 9 H 0.08 0.16 0.23 -0.55 8.46 8.38 3guwA1 SER 9 HA -0.06 0.17 0.38 -0.75 4.49 4.23 3guwA1 SER 9 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 3guwA1 SER 9 HB3 -0.06 0.03 -0.05 -0.04 3.93 3.81 3guwA1 GLU 10 H 0.04 0.12 -0.00 -0.55 8.60 8.21 3guwA1 GLU 10 HA 0.02 0.09 0.37 -0.75 4.29 4.02 3guwA1 GLU 10 HB2 0.15 0.02 0.02 -0.04 2.09 2.24 3guwA1 GLU 10 HB3 0.15 0.00 0.13 -0.04 1.99 2.24 3guwA1 GLU 10 HG2 0.15 0.01 0.03 -0.04 2.34 2.49 3guwA1 GLU 10 HG3 0.12 -0.05 0.08 -0.04 2.34 2.45 3guwA1 GLY 11 H -0.32 0.14 -1.22 -0.55 8.43 6.49 3guwA1 GLY 11 HA2 -0.68 0.14 0.79 -0.51 4.01 3.75 3guwA1 GLY 11 HA3 -1.30 -0.13 0.01 -0.51 4.01 2.08 3guwA1 LEU 12 H -0.14 0.68 -0.03 -0.55 8.37 8.33 3guwA1 LEU 12 HA -0.07 0.13 0.93 -0.75 4.35 4.60 3guwA1 LEU 12 HB2 -0.09 0.06 0.07 -0.04 1.64 1.64 3guwA1 LEU 12 HB3 -0.06 -0.05 -0.08 -0.04 1.64 1.40 3guwA1 LEU 12 HG -0.08 0.17 -0.38 -0.04 1.64 1.31 3guwA1 LEU 12 HD13 -0.06 -0.03 -0.20 -0.04 0.93 0.60 3guwA1 LEU 12 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 3guwA1 GLY 13 H -0.01 0.09 0.14 -0.55 8.43 8.10 3guwA1 GLY 13 HA2 0.03 0.24 0.75 -0.51 4.01 4.53 3guwA1 GLY 13 HA3 0.04 -0.03 0.33 -0.51 4.01 3.85 3guwA1 PHE 14 H 0.19 0.19 0.15 -0.55 8.34 8.32 3guwA1 PHE 14 HA -0.03 0.18 0.34 -0.75 4.62 4.36 3guwA1 PHE 14 HB2 -0.01 0.01 0.16 -0.04 3.15 3.28 3guwA1 PHE 14 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.02 3guwA1 PHE 14 HD2 -0.01 -0.06 -0.04 -0.04 7.28 7.13 3guwA1 PHE 14 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.33 3guwA1 PHE 14 HZ -0.02 0.16 -0.30 -0.04 7.32 7.12 3guwA1 SER 15 H 0.15 0.03 -0.21 -0.55 8.46 7.88 3guwA1 SER 15 HA 0.11 0.12 0.40 -0.75 4.49 4.37 3guwA1 SER 15 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 3guwA1 SER 15 HB3 0.06 -0.08 0.09 -0.04 3.93 3.96 3guwA1 GLU 16 H 0.03 -0.01 -0.14 -0.55 8.60 7.93 3guwA1 GLU 16 HA 0.00 0.05 0.34 -0.75 4.29 3.93 3guwA1 GLU 16 HB2 -0.02 0.11 0.04 -0.04 2.09 2.18 3guwA1 GLU 16 HB3 -0.01 0.04 0.09 -0.04 1.99 2.06 3guwA1 GLU 16 HG2 0.01 0.02 0.07 -0.04 2.34 2.39 3guwA1 GLU 16 HG3 0.01 -0.16 0.15 -0.04 2.34 2.30 3guwA1 LEU 17 H -0.02 0.53 -0.36 -0.55 8.37 7.97 3guwA1 LEU 17 HA -0.09 0.02 0.31 -0.75 4.35 3.85 3guwA1 LEU 17 HB2 -0.17 0.01 0.03 -0.04 1.64 1.48 3guwA1 LEU 17 HB3 -0.26 0.08 0.01 -0.04 1.64 1.42 3guwA1 LEU 17 HG -0.15 -0.04 -0.11 -0.04 1.64 1.29 3guwA1 LEU 17 HD13 -0.35 0.01 -0.19 -0.04 0.93 0.36 3guwA1 LEU 17 HD23 -0.20 0.01 -0.08 -0.04 0.89 0.58 3guwA1 VAL 18 H 0.05 0.62 0.00 -0.55 8.24 8.36 3guwA1 VAL 18 HA -0.00 0.13 0.38 -0.75 4.13 3.88 3guwA1 VAL 18 HB 0.08 0.02 0.09 -0.04 2.12 2.27 3guwA1 VAL 18 HG13 0.05 0.00 0.03 -0.04 0.97 1.01 3guwA1 VAL 18 HG23 0.28 0.12 0.13 -0.04 0.95 1.44 3guwA1 LYS 19 H 0.00 0.34 -0.50 -0.55 8.42 7.71 3guwA1 LYS 19 HA -0.01 0.01 0.39 -0.75 4.32 3.96 3guwA1 LYS 19 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 3guwA1 LYS 19 HB3 -0.01 0.16 0.04 -0.04 1.79 1.94 3guwA1 LYS 19 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.33 3guwA1 LYS 19 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 3guwA1 LYS 19 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 3guwA1 LYS 19 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.55 3guwA1 LYS 19 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 3guwA1 LYS 19 HE3 -0.01 0.02 -0.15 -0.04 2.99 2.81 3guwA1 LEU 20 H -0.04 0.41 -0.35 -0.55 8.37 7.85 3guwA1 LEU 20 HA -0.05 -0.06 0.33 -0.75 4.35 3.82 3guwA1 LEU 20 HB2 -0.06 0.15 0.18 -0.04 1.64 1.86 3guwA1 LEU 20 HB3 -0.07 0.15 -0.04 -0.04 1.64 1.63 3guwA1 LEU 20 HG -0.05 -0.05 -0.02 -0.04 1.64 1.48 3guwA1 LEU 20 HD13 -0.03 -0.05 0.00 -0.04 0.93 0.80 3guwA1 LEU 20 HD23 -0.07 -0.03 -0.09 -0.04 0.89 0.66 3guwA1 LYS 21 H -0.05 0.24 -0.18 -0.55 8.42 7.88 3guwA1 LYS 21 HA -0.06 0.09 0.14 -0.75 4.32 3.73 3guwA1 LYS 21 HB2 -0.04 -0.00 -0.00 -0.04 1.87 1.78 3guwA1 LYS 21 HB3 -0.02 0.03 0.07 -0.04 1.79 1.82 3guwA1 LYS 21 HG2 -0.04 0.35 0.15 -0.04 1.46 1.87 3guwA1 LYS 21 HG3 -0.02 0.14 0.27 -0.04 1.46 1.81 3guwA1 LYS 21 HD2 -0.01 -0.06 -0.13 -0.04 1.69 1.44 3guwA1 LYS 21 HD3 -0.03 -0.07 -0.13 -0.04 1.68 1.41 3guwA1 LYS 21 HE2 -0.02 0.06 0.08 -0.04 2.99 3.08 3guwA1 LYS 21 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 3guwA1 GLU 22 H -0.03 0.41 -0.51 -0.55 8.60 7.92 3guwA1 GLU 22 HA -0.05 0.07 0.82 -0.75 4.29 4.37 3guwA1 GLU 22 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.02 3guwA1 GLU 22 HB3 -0.02 0.06 0.17 -0.04 1.99 2.16 3guwA1 GLU 22 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 3guwA1 GLU 22 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 3guwA1 ASN 23 H -0.12 -0.26 -0.02 -0.55 8.53 7.59 3guwA1 ASN 23 HA -0.08 -0.04 0.32 -0.75 4.76 4.21 3guwA1 ASN 23 HB2 -0.06 0.29 -0.32 -0.04 2.88 2.75 3guwA1 ASN 23 HB3 -0.07 -0.20 0.03 -0.04 2.79 2.51 3guwA1 ASN 23 HD21 -0.02 -0.26 0.09 -0.04 7.03 6.79 3guwA1 ASN 23 HD22 -0.03 0.72 0.08 -0.04 7.74 8.47 3guwA1 GLY 24 H -0.18 -0.00 0.01 -0.55 8.43 7.71 3guwA1 GLY 24 HA2 -0.49 0.03 0.38 -0.51 4.01 3.42 3guwA1 GLY 24 HA3 -1.04 0.17 0.83 -0.51 4.01 3.46 3guwA1 ILE 25 H -0.15 0.13 -0.42 -0.55 8.25 7.26 3guwA1 ILE 25 HA 0.01 0.05 0.18 -0.75 4.18 3.67 3guwA1 ILE 25 HB -0.06 0.02 0.06 -0.04 1.89 1.87 3guwA1 ILE 25 HG12 0.05 0.07 -0.21 -0.04 1.49 1.36 3guwA1 ILE 25 HG13 -0.04 0.05 -0.16 -0.04 1.21 1.02 3guwA1 ILE 25 HG23 -0.04 -0.02 -0.18 -0.04 0.93 0.65 3guwA1 ILE 25 HD13 0.00 -0.05 -0.10 -0.04 0.88 0.69 3guwA1 LYS 26 H -0.01 0.66 0.34 -0.55 8.42 8.85 3guwA1 LYS 26 HA -0.06 0.13 0.66 -0.75 4.32 4.29 3guwA1 LYS 26 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 3guwA1 LYS 26 HB3 -0.02 -0.04 0.23 -0.04 1.79 1.92 3guwA1 LYS 26 HG2 -0.08 -0.10 -0.36 -0.04 1.46 0.88 3guwA1 LYS 26 HG3 -0.06 0.08 0.09 -0.04 1.46 1.53 3guwA1 LYS 26 HD2 -0.04 0.08 0.12 -0.04 1.69 1.81 3guwA1 LYS 26 HD3 -0.05 0.04 0.11 -0.04 1.68 1.74 3guwA1 LYS 26 HE2 -0.01 -0.09 0.06 -0.04 2.99 2.91 3guwA1 LYS 26 HE3 -0.01 -0.03 0.07 -0.04 2.99 2.98 3guwA1 GLU 27 H -0.07 0.13 -0.25 -0.55 8.60 7.87 3guwA1 GLU 27 HA -0.16 0.21 0.84 -0.75 4.29 4.43 3guwA1 GLU 27 HB2 0.14 0.25 0.09 -0.04 2.09 2.52 3guwA1 GLU 27 HB3 -0.08 -0.15 0.09 -0.04 1.99 1.81 3guwA1 GLU 27 HG2 0.17 0.12 0.09 -0.04 2.34 2.68 3guwA1 GLU 27 HG3 0.09 -0.01 0.09 -0.04 2.34 2.48 3guwA1 VAL 28 H -0.32 0.58 0.10 -0.55 8.24 8.05 3guwA1 VAL 28 HA -0.58 0.09 0.82 -0.75 4.13 3.71 3guwA1 VAL 28 HB -0.15 -0.01 -0.09 -0.04 2.12 1.83 3guwA1 VAL 28 HG13 -0.16 -0.03 -0.43 -0.04 0.97 0.32 3guwA1 VAL 28 HG23 -0.15 -0.01 -0.40 -0.04 0.95 0.35 3guwA1 CYS 29 H -0.12 0.36 0.01 -0.55 8.50 8.20 3guwA1 CYS 29 HA 0.06 0.56 0.94 -0.75 4.58 5.39 3guwA1 CYS 29 HB2 0.27 0.08 -0.12 -0.04 2.97 3.16 3guwA1 CYS 29 HB3 0.14 -0.36 0.19 -0.04 2.97 2.89 3guwA1 SER 30 H 0.01 0.35 -0.11 -0.55 8.46 8.17 3guwA1 SER 30 HA 0.01 0.23 0.73 -0.75 4.49 4.71 3guwA1 SER 30 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.95 3guwA1 SER 30 HB3 0.03 0.02 0.04 -0.04 3.93 3.97 3guwA1 LEU 31 H 0.09 0.05 0.03 -0.55 8.37 8.00 3guwA1 LEU 31 HA 0.07 0.29 0.94 -0.75 4.35 4.90 3guwA1 LEU 31 HB2 0.20 -0.02 -0.20 -0.04 1.64 1.58 3guwA1 LEU 31 HB3 0.07 -0.05 -0.23 -0.04 1.64 1.38 3guwA1 LEU 31 HG -0.03 -0.13 -0.09 -0.04 1.64 1.35 3guwA1 LEU 31 HD13 -0.47 -0.06 -0.04 -0.04 0.93 0.32 3guwA1 LEU 31 HD23 -0.00 0.01 -0.59 -0.04 0.89 0.26 3guwA1 ALA 32 H 0.09 0.27 0.06 -0.55 8.40 8.27 3guwA1 ALA 32 HA 0.25 0.01 0.50 -0.75 4.34 4.35 3guwA1 ALA 32 HB3 0.22 0.02 0.12 -0.04 1.41 1.74 3guwA1 PHE 33 H 0.29 0.19 0.10 -0.55 8.34 8.37 3guwA1 PHE 33 HA 0.10 0.00 0.44 -0.75 4.62 4.41 3guwA1 PHE 33 HB2 0.02 0.23 -0.15 -0.04 3.15 3.21 3guwA1 PHE 33 HB3 -0.15 -0.03 -0.20 -0.04 3.06 2.65 3guwA1 PHE 33 HD2 -0.32 -0.02 -0.10 -0.04 7.28 6.80 3guwA1 PHE 33 HE2 -0.40 -0.05 -0.18 -0.04 7.38 6.71 3guwA1 PHE 33 HZ -0.29 -0.00 -0.17 -0.04 7.32 6.82 3guwA1 PHE 34 H -0.07 0.20 0.08 -0.55 8.34 8.00 3guwA1 PHE 34 HA -0.36 0.23 0.94 -0.75 4.62 4.67 3guwA1 PHE 34 HB2 -0.14 -0.03 0.11 -0.04 3.15 3.05 3guwA1 PHE 34 HB3 -0.20 0.19 0.24 -0.04 3.06 3.24 3guwA1 PHE 34 HD2 -0.11 0.14 0.02 -0.04 7.28 7.28 3guwA1 PHE 34 HE2 -0.06 -0.02 -0.02 -0.04 7.38 7.24 3guwA1 PHE 34 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.19 3guwA1 PRO 35 HA -0.81 0.03 0.21 -0.51 4.44 3.36 3guwA1 PRO 35 HB2 -0.55 0.01 0.13 -0.04 2.28 1.83 3guwA1 PRO 35 HB3 -0.98 -0.00 0.08 -0.04 2.02 1.07 3guwA1 PRO 35 HG2 -0.73 0.03 -0.10 -0.04 2.03 1.18 3guwA1 PRO 35 HG3 -0.70 0.06 0.03 -0.04 2.03 1.37 3guwA1 PRO 35 HD2 -1.03 0.07 0.19 -0.04 3.68 2.87 3guwA1 PRO 35 HD3 -0.71 0.21 0.16 -0.04 3.65 3.26 3guwA1 VAL 36 H -0.44 0.45 -0.93 -0.55 8.24 6.78 3guwA1 VAL 36 HA -0.15 0.04 0.50 -0.75 4.13 3.77 3guwA1 VAL 36 HB -0.25 0.11 -0.13 -0.04 2.12 1.81 3guwA1 VAL 36 HG13 -0.38 -0.03 -0.23 -0.04 0.97 0.29 3guwA1 VAL 36 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.81 3guwA1 LYS 37 H -0.02 0.08 0.11 -0.55 8.42 8.03 3guwA1 LYS 37 HA 0.05 0.10 0.57 -0.75 4.32 4.29 3guwA1 LYS 37 HB2 0.02 0.08 -0.08 -0.04 1.87 1.85 3guwA1 LYS 37 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 3guwA1 LYS 37 HG2 -0.01 -0.06 0.11 -0.04 1.46 1.47 3guwA1 LYS 37 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 3guwA1 LYS 37 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3guwA1 LYS 37 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.57 3guwA1 LYS 37 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.84 3guwA1 LYS 37 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 3guwA1 PRO 38 HA 0.07 -0.03 0.39 -0.51 4.44 4.35 3guwA1 PRO 38 HB2 -0.02 -0.05 -0.10 -0.04 2.28 2.07 3guwA1 PRO 38 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 3guwA1 PRO 38 HG2 -0.04 0.12 0.10 -0.04 2.03 2.18 3guwA1 PRO 38 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 3guwA1 PRO 38 HD2 0.05 0.07 -0.18 -0.04 3.68 3.57 3guwA1 PRO 38 HD3 0.11 0.30 0.38 -0.04 3.65 4.40 3guwA1 LYS 39 H -0.01 0.07 0.21 -0.55 8.42 8.14 3guwA1 LYS 39 HA -0.23 0.19 0.70 -0.75 4.32 4.22 3guwA1 LYS 39 HB2 -0.30 -0.04 0.07 -0.04 1.87 1.56 3guwA1 LYS 39 HB3 -0.50 -0.00 0.11 -0.04 1.79 1.36 3guwA1 LYS 39 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 3guwA1 LYS 39 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 3guwA1 LYS 39 HD2 -0.10 0.07 -0.04 -0.04 1.69 1.58 3guwA1 LYS 39 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 3guwA1 LYS 39 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3guwA1 LYS 39 HE3 -0.15 -0.02 0.04 -0.04 2.99 2.82 3guwA1 TYR 40 H 0.01 0.09 0.11 -0.55 8.29 7.96 3guwA1 TYR 40 HA -0.07 0.23 0.81 -0.75 4.56 4.77 3guwA1 TYR 40 HB2 -0.09 -0.08 0.05 -0.04 3.06 2.90 3guwA1 TYR 40 HB3 -0.12 0.01 0.08 -0.04 2.98 2.91 3guwA1 TYR 40 HD2 -0.07 -0.04 0.00 -0.04 7.15 7.00 3guwA1 TYR 40 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 3guwA1 PRO 41 HA 0.04 0.17 0.39 -0.51 4.44 4.52 3guwA1 PRO 41 HB2 0.27 0.06 -0.13 -0.04 2.28 2.44 3guwA1 PRO 41 HB3 0.11 -0.03 -0.34 -0.04 2.02 1.71 3guwA1 PRO 41 HG2 -0.25 0.05 0.03 -0.04 2.03 1.82 3guwA1 PRO 41 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 3guwA1 PRO 41 HD2 -0.02 0.13 0.23 -0.04 3.68 3.99 3guwA1 PRO 41 HD3 -0.01 0.05 0.10 -0.04 3.65 3.74 3guwA1 GLN 42 H -0.01 0.04 -0.25 -0.55 8.47 7.70 3guwA1 GLN 42 HA 0.23 0.17 0.37 -0.75 4.36 4.38 3guwA1 GLN 42 HB2 -0.00 0.03 -0.07 -0.04 2.15 2.07 3guwA1 GLN 42 HB3 0.15 0.04 0.04 -0.04 2.02 2.21 3guwA1 GLN 42 HG2 -0.04 -0.14 -0.06 -0.04 2.40 2.13 3guwA1 GLN 42 HG3 -0.13 0.05 -0.05 -0.04 2.39 2.21 3guwA1 GLN 42 HE21 -0.65 0.01 0.02 -0.04 6.97 6.31 3guwA1 GLN 42 HE22 -0.33 0.06 0.00 -0.04 7.69 7.38 3guwA1 THR 43 H -0.05 0.13 -0.42 -0.55 8.28 7.39 3guwA1 THR 43 HA -0.18 0.02 0.25 -0.75 4.39 3.72 3guwA1 THR 43 HB -0.21 0.19 0.14 -0.04 4.32 4.40 3guwA1 THR 43 HG23 -0.53 -0.00 0.09 -0.04 1.22 0.74 3guwA1 ILE 45 HA -0.47 -0.01 0.38 -0.75 4.18 3.33 3guwA1 ILE 45 HB -0.26 0.13 0.02 -0.04 1.89 1.74 3guwA1 ILE 45 HG12 -0.30 0.00 0.10 -0.04 1.49 1.26 3guwA1 ILE 45 HG13 -0.15 0.06 0.15 -0.04 1.21 1.23 3guwA1 ILE 45 HG23 -0.89 -0.02 -0.07 -0.04 0.93 -0.09 3guwA1 ILE 45 HD13 -0.15 -0.01 0.03 -0.04 0.88 0.70 3guwA1 ASP 46 H -0.26 0.52 -0.44 -0.55 8.40 7.68 3guwA1 ASP 46 HA -0.09 -0.01 0.55 -0.75 4.63 4.33 3guwA1 ASP 46 HB2 -0.18 0.17 0.24 -0.04 2.71 2.91 3guwA1 ASP 46 HB3 -0.10 -0.06 0.06 -0.04 2.70 2.56 3guwA1 VAL 47 H -0.34 0.66 0.15 -0.55 8.24 8.16 3guwA1 VAL 47 HA -0.03 0.02 0.43 -0.75 4.13 3.79 3guwA1 VAL 47 HB -0.37 0.07 -0.12 -0.04 2.12 1.66 3guwA1 VAL 47 HG13 0.11 -0.01 -0.03 -0.04 0.97 0.99 3guwA1 VAL 47 HG23 -0.57 0.07 0.06 -0.04 0.95 0.47 3guwA1 PHE 48 H -0.21 0.23 -0.69 -0.55 8.34 7.12 3guwA1 PHE 48 HA -0.02 0.06 0.50 -0.75 4.62 4.40 3guwA1 PHE 48 HB2 -0.02 0.36 0.22 -0.04 3.15 3.66 3guwA1 PHE 48 HB3 0.00 0.00 -0.01 -0.04 3.06 3.01 3guwA1 PHE 48 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.15 3guwA1 PHE 48 HE2 -0.07 0.03 0.03 -0.04 7.38 7.33 3guwA1 PHE 48 HZ -0.11 0.18 0.03 -0.04 7.32 7.38 3guwA1 ARG 49 H 0.11 0.55 0.17 -0.55 8.46 8.74 3guwA1 ARG 49 HA 0.21 0.05 0.39 -0.75 4.34 4.24 3guwA1 ARG 49 HB2 0.03 0.08 0.29 -0.04 1.90 2.26 3guwA1 ARG 49 HB3 0.08 -0.05 0.03 -0.04 1.80 1.82 3guwA1 ARG 49 HG2 0.11 0.06 0.07 -0.04 1.67 1.87 3guwA1 ARG 49 HG3 -0.02 -0.05 -0.01 -0.04 1.67 1.55 3guwA1 ARG 49 HD2 0.05 -0.04 0.00 -0.04 3.22 3.19 3guwA1 ARG 49 HD3 0.11 -0.01 0.03 -0.04 3.22 3.30 3guwA1 LYS 50 H 0.09 0.74 -0.14 -0.55 8.42 8.56 3guwA1 LYS 50 HA 0.15 0.00 0.43 -0.75 4.32 4.15 3guwA1 LYS 50 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 3guwA1 LYS 50 HB3 0.11 0.11 0.14 -0.04 1.79 2.11 3guwA1 LYS 50 HG2 0.28 -0.03 -0.22 -0.04 1.46 1.44 3guwA1 LYS 50 HG3 0.15 -0.04 0.03 -0.04 1.46 1.57 3guwA1 LYS 50 HD2 0.09 -0.03 0.01 -0.04 1.69 1.72 3guwA1 LYS 50 HD3 0.15 0.04 0.02 -0.04 1.68 1.84 3guwA1 LYS 50 HE2 0.23 -0.02 -0.04 -0.04 2.99 3.12 3guwA1 LYS 50 HE3 0.24 -0.01 -0.01 -0.04 2.99 3.16 3guwA1 LEU 51 H 0.17 0.37 -0.34 -0.55 8.37 8.03 3guwA1 LEU 51 HA 0.14 -0.06 0.48 -0.75 4.35 4.15 3guwA1 LEU 51 HB2 0.18 0.08 0.21 -0.04 1.64 2.07 3guwA1 LEU 51 HB3 0.17 0.09 0.21 -0.04 1.64 2.07 3guwA1 LEU 51 HG 0.08 0.02 -0.02 -0.04 1.64 1.68 3guwA1 LEU 51 HD13 0.12 -0.04 -0.03 -0.04 0.93 0.94 3guwA1 LEU 51 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.90 3guwA1 THR 52 H 0.18 0.41 -0.18 -0.55 8.28 8.14 3guwA1 THR 52 HA 0.12 0.23 1.12 -0.75 4.39 5.11 3guwA1 THR 52 HB 0.22 -0.02 -0.07 -0.04 4.32 4.41 3guwA1 THR 52 HG23 0.32 0.02 -0.11 -0.04 1.22 1.41 3guwA1 GLU 53 H 0.17 0.25 0.05 -0.55 8.60 8.52 3guwA1 GLU 53 HA 0.11 0.22 0.98 -0.75 4.29 4.85 3guwA1 GLU 53 HB2 0.14 0.14 0.10 -0.04 2.09 2.43 3guwA1 GLU 53 HB3 0.12 -0.07 0.13 -0.04 1.99 2.13 3guwA1 GLU 53 HG2 0.11 0.03 -0.02 -0.04 2.34 2.42 3guwA1 GLU 53 HG3 0.17 -0.05 -0.21 -0.04 2.34 2.21 3guwA1 PHE 54 H 0.21 0.14 0.13 -0.55 8.34 8.27 3guwA1 PHE 54 HA 0.03 0.18 1.00 -0.75 4.62 5.08 3guwA1 PHE 54 HB2 0.04 -0.02 0.01 -0.04 3.15 3.15 3guwA1 PHE 54 HB3 0.05 0.24 0.27 -0.04 3.06 3.58 3guwA1 PHE 54 HD2 0.03 0.04 0.02 -0.04 7.28 7.33 3guwA1 PHE 54 HE2 0.04 0.00 -0.02 -0.04 7.38 7.35 3guwA1 PHE 54 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 3guwA1 GLU 55 H 0.10 0.41 0.21 -0.55 8.60 8.77 3guwA1 GLU 55 HA -0.40 0.01 0.42 -0.75 4.29 3.57 3guwA1 GLU 55 HB2 0.06 0.05 0.21 -0.04 2.09 2.37 3guwA1 GLU 55 HB3 -0.02 0.19 0.07 -0.04 1.99 2.20 3guwA1 GLU 55 HG2 0.02 -0.08 -0.02 -0.04 2.34 2.22 3guwA1 GLU 55 HG3 -0.08 0.02 -0.06 -0.04 2.34 2.18 3guwA1 PRO 56 HA -0.10 0.11 0.42 -0.51 4.44 4.36 3guwA1 PRO 56 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.22 3guwA1 PRO 56 HB3 -0.02 0.12 0.12 -0.04 2.02 2.19 3guwA1 PRO 56 HG2 0.00 -0.05 -0.27 -0.04 2.03 1.67 3guwA1 PRO 56 HG3 0.04 0.29 -0.14 -0.04 2.03 2.17 3guwA1 PRO 56 HD2 0.02 -0.22 -0.34 -0.04 3.68 3.10 3guwA1 PRO 56 HD3 0.02 0.38 0.04 -0.04 3.65 4.05 3guwA1 LEU 57 H -0.11 0.19 -0.51 -0.55 8.37 7.40 3guwA1 LEU 57 HA -0.06 0.06 0.42 -0.75 4.35 4.01 3guwA1 LEU 57 HB2 -0.11 0.12 0.10 -0.04 1.64 1.71 3guwA1 LEU 57 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.51 3guwA1 LEU 57 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 3guwA1 LEU 57 HD13 0.08 0.00 0.07 -0.04 0.93 1.05 3guwA1 LEU 57 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3guwA1 ARG 58 H -0.39 0.52 0.03 -0.55 8.46 8.06 3guwA1 ARG 58 HA -0.22 -0.03 0.37 -0.75 4.34 3.71 3guwA1 ARG 58 HB2 -0.84 0.15 0.16 -0.04 1.90 1.32 3guwA1 ARG 58 HB3 -0.40 0.04 -0.04 -0.04 1.80 1.36 3guwA1 ARG 58 HG2 -0.16 -0.04 0.07 -0.04 1.67 1.49 3guwA1 ARG 58 HG3 -0.68 -0.03 -0.00 -0.04 1.67 0.92 3guwA1 ARG 58 HD2 -0.26 -0.01 -0.04 -0.04 3.22 2.88 3guwA1 ARG 58 HD3 0.04 -0.08 -0.00 -0.04 3.22 3.13 3guwA1 CYS 59 H -0.23 0.43 -0.52 -0.55 8.50 7.63 3guwA1 CYS 59 HA -0.31 0.03 0.57 -0.75 4.58 4.12 3guwA1 CYS 59 HB2 -0.16 0.09 0.14 -0.04 2.97 3.00 3guwA1 CYS 59 HB3 -0.16 0.16 -0.05 -0.04 2.97 2.88 3guwA1 GLU 60 H -0.13 0.64 0.20 -0.55 8.60 8.76 3guwA1 GLU 60 HA -0.09 0.01 0.40 -0.75 4.29 3.86 3guwA1 GLU 60 HB2 -0.05 -0.07 0.07 -0.04 2.09 1.99 3guwA1 GLU 60 HB3 -0.08 0.08 0.17 -0.04 1.99 2.12 3guwA1 GLU 60 HG2 -0.07 0.10 0.35 -0.04 2.34 2.67 3guwA1 GLU 60 HG3 -0.04 -0.03 -0.16 -0.04 2.34 2.07 3guwA1 ALA 61 H -0.11 0.55 -0.44 -0.55 8.40 7.86 3guwA1 ALA 61 HA 0.03 0.02 0.46 -0.75 4.34 4.10 3guwA1 ALA 61 HB3 0.07 0.00 0.03 -0.04 1.41 1.48 3guwA1 ALA 62 H -0.17 0.55 -0.45 -0.55 8.40 7.78 3guwA1 ALA 62 HA 0.20 0.07 0.73 -0.75 4.34 4.58 3guwA1 ALA 62 HB3 -0.46 0.01 0.04 -0.04 1.41 0.95 3guwA1 GLY 63 H -0.06 0.15 -0.27 -0.55 8.43 7.71 3guwA1 GLY 63 HA2 -0.03 0.03 0.26 -0.51 4.01 3.77 3guwA1 GLY 63 HA3 -0.02 0.12 0.77 -0.51 4.01 4.37 3guwA1 VAL 64 H -0.10 0.29 0.01 -0.55 8.24 7.89 3guwA1 VAL 64 HA -0.08 0.33 0.88 -0.75 4.13 4.50 3guwA1 VAL 64 HB -0.14 -0.09 -0.12 -0.04 2.12 1.73 3guwA1 VAL 64 HG13 -0.13 -0.03 -0.45 -0.04 0.97 0.32 3guwA1 VAL 64 HG23 -0.09 0.02 -0.33 -0.04 0.95 0.51 3guwA1 LYS 65 H -0.10 0.66 0.16 -0.55 8.42 8.59 3guwA1 LYS 65 HA -0.14 0.08 0.47 -0.75 4.32 3.98 3guwA1 LYS 65 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 3guwA1 LYS 65 HB3 -0.10 0.07 0.24 -0.04 1.79 1.95 3guwA1 LYS 65 HG2 -0.42 0.07 0.02 -0.04 1.46 1.09 3guwA1 LYS 65 HG3 -0.13 -0.05 0.06 -0.04 1.46 1.31 3guwA1 LYS 65 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 3guwA1 LYS 65 HD3 0.06 0.02 0.04 -0.04 1.68 1.76 3guwA1 LYS 65 HE2 0.12 0.06 -0.01 -0.04 2.99 3.11 3guwA1 LYS 65 HE3 0.04 -0.05 0.01 -0.04 2.99 2.96 3guwA1 HIS 67 HA 0.03 -0.06 0.29 -0.75 4.63 4.14 3guwA1 HIS 67 HB2 0.09 -0.07 0.22 -0.04 3.26 3.46 3guwA1 HIS 67 HB3 0.07 0.06 -0.00 -0.04 3.20 3.29 3guwA1 HIS 67 HD2 0.05 -0.00 -0.00 -0.04 6.97 6.97 3guwA1 HIS 67 HE1 0.19 -0.05 -0.05 -0.04 7.75 7.80 3guwA1 PRO 68 HA 0.06 0.08 0.57 -0.51 4.44 4.64 3guwA1 PRO 68 HB2 0.08 -0.04 -0.03 -0.04 2.28 2.24 3guwA1 PRO 68 HB3 0.07 0.09 0.21 -0.04 2.02 2.35 3guwA1 PRO 68 HG2 0.14 -0.03 0.08 -0.04 2.03 2.19 3guwA1 PRO 68 HG3 0.12 0.02 0.15 -0.04 2.03 2.28 3guwA1 PRO 68 HD2 0.14 0.10 0.22 -0.04 3.68 4.11 3guwA1 PRO 68 HD3 0.05 0.09 0.26 -0.04 3.65 4.00 3guwA1 ALA 69 H 0.03 0.30 0.35 -0.55 8.40 8.53 3guwA1 ALA 69 HA 0.01 0.29 0.83 -0.75 4.34 4.71 3guwA1 ALA 69 HB3 0.02 -0.04 -0.14 -0.04 1.41 1.22 3guwA1 VAL 70 H -0.25 0.63 0.43 -0.55 8.24 8.51 3guwA1 VAL 70 HA -0.42 0.09 1.07 -0.75 4.13 4.12 3guwA1 VAL 70 HB -0.97 0.00 -0.06 -0.04 2.12 1.05 3guwA1 VAL 70 HG13 -1.54 0.03 -0.04 -0.04 0.97 -0.62 3guwA1 VAL 70 HG23 -2.39 0.00 0.00 -0.04 0.95 -1.48 3guwA1 GLY 71 H -0.45 0.25 0.24 -0.55 8.43 7.92 3guwA1 GLY 71 HA2 -0.40 0.04 0.27 -0.51 4.01 3.41 3guwA1 GLY 71 HA3 -0.19 0.17 0.40 -0.51 4.01 3.88 3guwA1 ILE 72 H 0.03 0.19 0.02 -0.55 8.25 7.94 3guwA1 ILE 72 HA 0.19 0.12 0.97 -0.75 4.18 4.71 3guwA1 ILE 72 HB 0.15 0.02 -0.06 -0.04 1.89 1.97 3guwA1 ILE 72 HG12 0.12 0.02 -0.43 -0.04 1.49 1.16 3guwA1 ILE 72 HG13 0.13 0.12 -0.03 -0.04 1.21 1.39 3guwA1 ILE 72 HG23 0.11 -0.02 0.04 -0.04 0.93 1.01 3guwA1 ILE 72 HD13 0.13 -0.06 0.05 -0.04 0.88 0.96 3guwA1 HIS 73 H 0.32 0.09 0.05 -0.55 8.41 8.34 3guwA1 HIS 73 HA 0.13 0.18 0.35 -0.75 4.63 4.54 3guwA1 HIS 73 HB2 0.31 0.19 0.10 -0.04 3.26 3.83 3guwA1 HIS 73 HB3 0.35 -0.11 -0.03 -0.04 3.20 3.36 3guwA1 HIS 73 HD2 -0.07 0.10 -0.12 -0.04 6.97 6.84 3guwA1 HIS 73 HE1 -0.04 -0.02 -0.12 -0.04 7.75 7.53 3guwA1 PRO 74 HA 0.02 0.13 0.41 -0.51 4.44 4.49 3guwA1 PRO 74 HB2 -0.01 -0.17 -0.10 -0.04 2.28 1.96 3guwA1 PRO 74 HB3 -0.05 0.34 0.09 -0.04 2.02 2.35 3guwA1 PRO 74 HG2 -0.23 -0.05 -0.11 -0.04 2.03 1.59 3guwA1 PRO 74 HG3 -0.12 0.09 -0.40 -0.04 2.03 1.56 3guwA1 PRO 74 HD2 -1.18 0.12 0.00 -0.04 3.68 2.58 3guwA1 PRO 74 HD3 -0.17 0.10 0.05 -0.04 3.65 3.59 3guwA1 ARG 75 H 0.57 0.15 -0.32 -0.55 8.46 8.30 3guwA1 ARG 75 HA 0.15 0.09 0.51 -0.75 4.34 4.33 3guwA1 ARG 75 HB2 0.46 0.06 -0.10 -0.04 1.90 2.28 3guwA1 ARG 75 HB3 0.19 0.03 0.07 -0.04 1.80 2.05 3guwA1 ARG 75 HG2 0.18 -0.05 -0.09 -0.04 1.67 1.67 3guwA1 ARG 75 HG3 0.38 -0.03 -0.09 -0.04 1.67 1.88 3guwA1 ARG 75 HD2 0.22 -0.04 -0.07 -0.04 3.22 3.30 3guwA1 ARG 75 HD3 0.25 0.05 -0.08 -0.04 3.22 3.40 3guwA1 CYS 76 H 0.22 0.34 -0.83 -0.55 8.50 7.68 3guwA1 CYS 76 HA 0.08 0.07 0.54 -0.75 4.58 4.51 3guwA1 CYS 76 HB2 0.10 0.10 0.17 -0.04 2.97 3.30 3guwA1 CYS 76 HB3 0.09 0.08 -0.33 -0.04 2.97 2.77 3guwA1 ILE 77 H 0.06 0.14 -0.11 -0.55 8.25 7.80 3guwA1 ILE 77 HA 0.07 0.17 0.63 -0.75 4.18 4.29 3guwA1 ILE 77 HB -0.00 -0.08 0.13 -0.04 1.89 1.89 3guwA1 ILE 77 HG12 0.03 0.11 -0.08 -0.04 1.49 1.51 3guwA1 ILE 77 HG13 0.05 0.03 0.04 -0.04 1.21 1.29 3guwA1 ILE 77 HG23 -0.06 0.04 -0.06 -0.04 0.93 0.81 3guwA1 ILE 77 HD13 -0.04 -0.05 -0.01 -0.04 0.88 0.74 3guwA1 PRO 78 HA 0.00 0.26 0.22 -0.51 4.44 4.41 3guwA1 PRO 78 HB2 0.03 -0.15 -0.41 -0.04 2.28 1.71 3guwA1 PRO 78 HB3 0.00 0.05 -0.20 -0.04 2.02 1.83 3guwA1 PRO 78 HG2 0.13 -0.10 -0.15 -0.04 2.03 1.86 3guwA1 PRO 78 HG3 0.05 0.11 0.02 -0.04 2.03 2.17 3guwA1 PRO 78 HD2 0.10 0.05 0.26 -0.04 3.68 4.05 3guwA1 PRO 78 HD3 0.05 0.38 0.26 -0.04 3.65 4.30 3guwA1 PRO 79 HA 0.03 0.10 0.37 -0.51 4.44 4.43 3guwA1 PRO 79 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.33 3guwA1 PRO 79 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 3guwA1 PRO 79 HG2 -0.03 -0.25 0.08 -0.04 2.03 1.79 3guwA1 PRO 79 HG3 -0.11 0.22 0.07 -0.04 2.03 2.18 3guwA1 PRO 79 HD2 -0.05 -0.03 -0.30 -0.04 3.68 3.26 3guwA1 PRO 79 HD3 -0.07 0.27 0.01 -0.04 3.65 3.82 3guwA1 ASP 80 H 0.03 0.15 -0.01 -0.55 8.40 8.02 3guwA1 ASP 80 HA 0.13 0.15 0.54 -0.75 4.63 4.69 3guwA1 ASP 80 HB2 0.01 0.05 0.17 -0.04 2.71 2.90 3guwA1 ASP 80 HB3 0.04 -0.03 0.25 -0.04 2.70 2.92 3guwA1 TYR 81 H 0.42 0.83 -0.06 -0.55 8.29 8.92 3guwA1 TYR 81 HA 0.07 0.03 0.19 -0.75 4.56 4.10 3guwA1 TYR 81 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 3guwA1 TYR 81 HB3 0.04 0.28 0.08 -0.04 2.98 3.34 3guwA1 TYR 81 HD2 0.04 0.06 0.05 -0.04 7.15 7.26 3guwA1 TYR 81 HE2 0.04 0.04 -0.08 -0.04 6.85 6.80 3guwA1 GLU 82 H -0.19 0.03 -0.69 -0.55 8.60 7.19 3guwA1 GLU 82 HA -0.50 0.11 0.39 -0.75 4.29 3.54 3guwA1 GLU 82 HB2 -0.03 0.00 -0.01 -0.04 2.09 2.01 3guwA1 GLU 82 HB3 -0.14 0.06 0.04 -0.04 1.99 1.91 3guwA1 GLU 82 HG2 -0.23 -0.08 0.01 -0.04 2.34 1.99 3guwA1 GLU 82 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 3guwA1 PHE 83 H 0.15 0.58 -0.06 -0.55 8.34 8.46 3guwA1 PHE 83 HA -0.00 0.03 0.34 -0.75 4.62 4.24 3guwA1 PHE 83 HB2 0.00 -0.05 0.15 -0.04 3.15 3.21 3guwA1 PHE 83 HB3 0.00 0.05 0.03 -0.04 3.06 3.10 3guwA1 PHE 83 HD2 -0.00 0.02 -0.20 -0.04 7.28 7.06 3guwA1 PHE 83 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.32 3guwA1 PHE 83 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 3guwA1 VAL 84 H 0.09 0.28 -0.50 -0.55 8.24 7.56 3guwA1 VAL 84 HA 0.04 0.11 0.57 -0.75 4.13 4.10 3guwA1 VAL 84 HB 0.11 0.12 0.06 -0.04 2.12 2.36 3guwA1 VAL 84 HG13 0.18 0.01 0.01 -0.04 0.97 1.12 3guwA1 VAL 84 HG23 0.10 0.03 0.02 -0.04 0.95 1.06 3guwA1 LEU 85 H -0.03 0.36 -0.14 -0.55 8.37 8.02 3guwA1 LEU 85 HA 0.04 0.13 0.55 -0.75 4.35 4.31 3guwA1 LEU 85 HB2 -0.07 0.07 0.13 -0.04 1.64 1.73 3guwA1 LEU 85 HB3 0.02 0.03 0.04 -0.04 1.64 1.68 3guwA1 LEU 85 HG -0.01 0.05 -0.01 -0.04 1.64 1.63 3guwA1 LEU 85 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 3guwA1 LEU 85 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 3guwA1 GLY 86 H -0.05 0.24 -0.25 -0.55 8.43 7.82 3guwA1 GLY 86 HA2 -0.01 0.11 0.44 -0.51 4.01 4.04 3guwA1 GLY 86 HA3 -0.07 0.02 0.25 -0.51 4.01 3.71 3guwA1 TYR 87 H 0.00 0.25 -0.11 -0.55 8.29 7.88 3guwA1 TYR 87 HA -0.00 0.01 0.34 -0.75 4.56 4.15 3guwA1 TYR 87 HB2 -0.12 -0.04 0.12 -0.04 3.06 2.98 3guwA1 TYR 87 HB3 0.02 0.10 0.08 -0.04 2.98 3.14 3guwA1 TYR 87 HD2 0.17 0.02 -0.05 -0.04 7.15 7.25 3guwA1 TYR 87 HE2 0.29 -0.01 -0.02 -0.04 6.85 7.07 3guwA1 LEU 88 H 0.15 0.14 -0.60 -0.55 8.37 7.51 3guwA1 LEU 88 HA 0.39 0.05 0.40 -0.75 4.35 4.43 3guwA1 LEU 88 HB2 0.07 -0.03 0.15 -0.04 1.64 1.79 3guwA1 LEU 88 HB3 0.12 0.06 -0.10 -0.04 1.64 1.67 3guwA1 LEU 88 HG -0.03 -0.01 -0.00 -0.04 1.64 1.56 3guwA1 LEU 88 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.50 3guwA1 LEU 88 HD23 -0.86 -0.01 -0.10 -0.04 0.89 -0.12 3guwA1 GLU 89 H 0.09 0.48 -0.12 -0.55 8.60 8.51 3guwA1 GLU 89 HA 0.13 0.08 0.28 -0.75 4.29 4.03 3guwA1 GLU 89 HB2 0.07 0.10 0.20 -0.04 2.09 2.41 3guwA1 GLU 89 HB3 0.03 -0.05 0.08 -0.04 1.99 2.00 3guwA1 GLU 89 HG2 0.04 0.01 0.16 -0.04 2.34 2.50 3guwA1 GLU 89 HG3 0.08 0.04 0.08 -0.04 2.34 2.51 3guwA1 GLU 90 H 0.00 0.11 -1.46 -0.55 8.60 6.70 3guwA1 GLU 90 HA -0.08 0.08 0.82 -0.75 4.29 4.36 3guwA1 GLU 90 HB2 -0.18 0.17 0.17 -0.04 2.09 2.22 3guwA1 GLU 90 HB3 -0.13 -0.12 0.06 -0.04 1.99 1.76 3guwA1 GLU 90 HG2 -0.03 0.15 -0.23 -0.04 2.34 2.19 3guwA1 GLU 90 HG3 -0.04 -0.14 -0.06 -0.04 2.34 2.07 3guwA1 GLY 91 H -0.36 0.11 0.14 -0.55 8.43 7.78 3guwA1 GLY 91 HA2 -0.47 -0.10 0.35 -0.51 4.01 3.27 3guwA1 GLY 91 HA3 -0.86 -0.02 0.33 -0.51 4.01 2.95 3guwA1 GLU 92 H -0.63 -0.03 0.18 -0.55 8.60 7.58 3guwA1 GLU 92 HA -0.43 0.19 0.60 -0.75 4.29 3.90 3guwA1 GLU 92 HB2 -0.27 -0.06 0.13 -0.04 2.09 1.85 3guwA1 GLU 92 HB3 -0.28 -0.06 0.06 -0.04 1.99 1.66 3guwA1 GLU 92 HG2 -0.12 0.07 -0.03 -0.04 2.34 2.22 3guwA1 GLU 92 HG3 -0.15 0.08 0.08 -0.04 2.34 2.31 3guwA1 TRP 93 H -0.04 0.26 0.15 -0.55 7.97 7.80 3guwA1 TRP 93 HA 0.01 0.17 1.00 -0.75 4.62 5.05 3guwA1 TRP 93 HB2 0.20 0.07 -0.09 -0.04 3.23 3.36 3guwA1 TRP 93 HB3 0.11 -0.14 0.03 -0.04 3.23 3.19 3guwA1 TRP 93 HD1 0.25 0.02 -0.14 -0.04 7.22 7.31 3guwA1 TRP 93 HE1 -0.10 0.15 0.06 -0.04 10.20 10.27 3guwA1 TRP 93 HE3 -0.01 -0.04 0.06 -0.04 7.59 7.56 3guwA1 TRP 93 HZ2 -0.40 -0.00 -0.08 -0.04 7.44 6.91 3guwA1 TRP 93 HZ3 0.03 -0.05 -0.04 -0.04 7.13 7.03 3guwA1 TRP 93 HH2 0.14 -0.09 -0.07 -0.04 7.19 7.12 3guwA1 VAL 94 H 0.33 0.09 0.17 -0.55 8.24 8.28 3guwA1 VAL 94 HA 0.05 0.17 0.69 -0.75 4.13 4.29 3guwA1 VAL 94 HB 0.12 0.20 0.11 -0.04 2.12 2.51 3guwA1 VAL 94 HG13 0.00 0.00 -0.00 -0.04 0.97 0.93 3guwA1 VAL 94 HG23 0.14 -0.03 0.04 -0.04 0.95 1.05 3guwA1 ALA 95 H 0.20 0.03 0.12 -0.55 8.40 8.21 3guwA1 ALA 95 HA 0.02 0.19 0.28 -0.75 4.34 4.08 3guwA1 ALA 95 HB3 -0.04 0.07 -0.10 -0.04 1.41 1.30 3guwA1 PHE 96 H 0.18 0.97 0.20 -0.55 8.34 9.15 3guwA1 PHE 96 HA -0.14 0.35 0.93 -0.75 4.62 5.01 3guwA1 PHE 96 HB2 0.00 0.11 0.26 -0.04 3.15 3.48 3guwA1 PHE 96 HB3 -0.04 -0.13 0.03 -0.04 3.06 2.88 3guwA1 PHE 96 HD2 -0.03 -0.15 -0.37 -0.04 7.28 6.69 3guwA1 PHE 96 HE2 0.09 -0.02 -0.13 -0.04 7.38 7.29 3guwA1 PHE 96 HZ 0.13 0.05 -0.17 -0.04 7.32 7.29 3guwA1 GLY 97 H -0.05 0.17 -0.05 -0.55 8.43 7.96 3guwA1 GLY 97 HA2 0.00 0.06 0.56 -0.51 4.01 4.13 3guwA1 GLY 97 HA3 0.00 -0.02 0.08 -0.51 4.01 3.57 3guwA1 GLU 98 H -0.06 0.18 0.08 -0.55 8.60 8.25 3guwA1 GLU 98 HA 0.09 0.06 0.32 -0.75 4.29 4.00 3guwA1 GLU 98 HB2 0.24 0.27 -0.25 -0.04 2.09 2.30 3guwA1 GLU 98 HB3 0.39 -0.12 0.05 -0.04 1.99 2.27 3guwA1 GLU 98 HG2 0.16 -0.06 -0.15 -0.04 2.34 2.26 3guwA1 GLU 98 HG3 0.55 0.00 -0.20 -0.04 2.34 2.65 3guwA1 ILE 99 H 0.05 0.42 0.08 -0.55 8.25 8.25 3guwA1 ILE 99 HA 0.03 0.19 0.60 -0.75 4.18 4.25 3guwA1 ILE 99 HB 0.02 -0.00 0.00 -0.04 1.89 1.87 3guwA1 ILE 99 HG12 0.05 0.04 -0.33 -0.04 1.49 1.21 3guwA1 ILE 99 HG13 -0.00 -0.10 -0.22 -0.04 1.21 0.85 3guwA1 ILE 99 HG23 0.03 0.04 -0.43 -0.04 0.93 0.54 3guwA1 ILE 99 HD13 0.07 0.02 -0.12 -0.04 0.88 0.81 3guwA1 GLY 100 H -0.03 0.32 0.18 -0.55 8.43 8.35 3guwA1 GLY 100 HA2 -0.07 0.05 0.27 -0.51 4.01 3.75 3guwA1 GLY 100 HA3 -0.08 0.20 0.79 -0.51 4.01 4.41 3guwA1 LEU 101 H -0.12 0.30 0.20 -0.55 8.37 8.20 3guwA1 LEU 101 HA -0.06 0.09 0.83 -0.75 4.35 4.47 3guwA1 LEU 101 HB2 -0.08 0.09 -0.02 -0.04 1.64 1.59 3guwA1 LEU 101 HB3 -0.05 -0.20 0.06 -0.04 1.64 1.42 3guwA1 LEU 101 HG -0.07 0.02 -0.13 -0.04 1.64 1.42 3guwA1 LEU 101 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.77 3guwA1 LEU 101 HD23 -0.04 0.04 -0.25 -0.04 0.89 0.60 3guwA1 GLU 102 H -0.03 -0.09 0.15 -0.55 8.60 8.08 3guwA1 GLU 102 HA -0.03 0.22 0.82 -0.75 4.29 4.54 3guwA1 GLU 102 HB2 0.03 0.09 -0.23 -0.04 2.09 1.94 3guwA1 GLU 102 HB3 0.02 -0.11 0.09 -0.04 1.99 1.95 3guwA1 GLU 102 HG2 0.08 0.05 -0.08 -0.04 2.34 2.35 3guwA1 GLU 102 HG3 0.05 -0.02 -0.16 -0.04 2.34 2.16 3guwA1 LEU 103 H -0.00 0.12 0.16 -0.55 8.37 8.10 3guwA1 LEU 103 HA -0.00 0.27 0.84 -0.75 4.35 4.71 3guwA1 LEU 103 HB2 -0.00 -0.08 0.17 -0.04 1.64 1.69 3guwA1 LEU 103 HB3 0.00 0.10 0.20 -0.04 1.64 1.89 3guwA1 LEU 103 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 3guwA1 LEU 103 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 3guwA1 LEU 103 HD23 0.02 0.02 -0.24 -0.04 0.89 0.66 3guwA1 VAL 104 H -0.02 0.03 -0.33 -0.55 8.24 7.36 3guwA1 VAL 104 HA -0.03 0.02 0.27 -0.75 4.13 3.64 3guwA1 VAL 104 HB -0.02 -0.01 -0.15 -0.04 2.12 1.90 3guwA1 VAL 104 HG13 -0.01 0.07 -0.11 -0.04 0.97 0.88 3guwA1 VAL 104 HG23 -0.02 0.01 0.09 -0.04 0.95 1.00 3guwA1 THR 105 H -0.02 -0.18 -0.82 -0.55 8.28 6.71 3guwA1 THR 105 HA -0.01 0.16 0.39 -0.75 4.39 4.17 3guwA1 THR 105 HB -0.02 -0.18 0.04 -0.04 4.32 4.12 3guwA1 THR 105 HG23 -0.02 -0.11 0.10 -0.04 1.22 1.14 3guwA1 ASP 106 H -0.02 0.20 0.22 -0.55 8.40 8.26 3guwA1 ASP 106 HA -0.02 0.16 0.49 -0.75 4.63 4.50 3guwA1 ASP 106 HB2 -0.01 0.06 0.09 -0.04 2.71 2.80 3guwA1 ASP 106 HB3 -0.01 0.07 0.16 -0.04 2.70 2.89 3guwA1 GLU 107 H -0.04 0.05 -0.16 -0.55 8.60 7.90 3guwA1 GLU 107 HA -0.10 0.12 0.38 -0.75 4.29 3.94 3guwA1 GLU 107 HB2 -0.06 0.04 0.09 -0.04 2.09 2.12 3guwA1 GLU 107 HB3 -0.05 -0.09 0.06 -0.04 1.99 1.87 3guwA1 GLU 107 HG2 -0.09 0.02 -0.25 -0.04 2.34 1.98 3guwA1 GLU 107 HG3 -0.17 0.01 0.02 -0.04 2.34 2.15 3guwA1 GLU 108 H -0.05 0.10 -0.37 -0.55 8.60 7.74 3guwA1 GLU 108 HA -0.06 0.17 0.49 -0.75 4.29 4.14 3guwA1 GLU 108 HB2 -0.04 0.05 0.05 -0.04 2.09 2.11 3guwA1 GLU 108 HB3 -0.04 0.19 0.13 -0.04 1.99 2.23 3guwA1 GLU 108 HG2 -0.03 0.16 0.06 -0.04 2.34 2.50 3guwA1 GLU 108 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.26 3guwA1 ILE 109 H -0.04 0.37 -0.13 -0.55 8.25 7.90 3guwA1 ILE 109 HA -0.03 0.01 0.28 -0.75 4.18 3.69 3guwA1 ILE 109 HB -0.02 0.13 0.10 -0.04 1.89 2.06 3guwA1 ILE 109 HG12 -0.03 0.26 0.22 -0.04 1.49 1.91 3guwA1 ILE 109 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.15 3guwA1 ILE 109 HG23 -0.01 -0.00 -0.00 -0.04 0.93 0.88 3guwA1 ILE 109 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 3guwA1 GLU 110 H -0.05 0.43 -0.37 -0.55 8.60 8.07 3guwA1 GLU 110 HA 0.03 0.04 0.47 -0.75 4.29 4.08 3guwA1 GLU 110 HB2 -0.03 0.04 0.09 -0.04 2.09 2.16 3guwA1 GLU 110 HB3 -0.15 0.08 0.10 -0.04 1.99 1.98 3guwA1 GLU 110 HG2 0.20 0.00 -0.08 -0.04 2.34 2.42 3guwA1 GLU 110 HG3 0.08 -0.00 0.04 -0.04 2.34 2.41 3guwA1 VAL 111 H -0.16 0.46 -0.02 -0.55 8.24 7.97 3guwA1 VAL 111 HA 0.13 0.02 0.43 -0.75 4.13 3.95 3guwA1 VAL 111 HB -0.33 0.03 0.18 -0.04 2.12 1.95 3guwA1 VAL 111 HG13 -0.04 0.01 0.05 -0.04 0.97 0.94 3guwA1 VAL 111 HG23 0.12 -0.01 0.02 -0.04 0.95 1.05 3guwA1 LEU 112 H -0.02 0.95 -0.17 -0.55 8.37 8.59 3guwA1 LEU 112 HA 0.01 0.06 0.52 -0.75 4.35 4.18 3guwA1 LEU 112 HB2 -0.03 0.00 -0.11 -0.04 1.64 1.46 3guwA1 LEU 112 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.56 3guwA1 LEU 112 HG -0.06 -0.14 -0.20 -0.04 1.64 1.20 3guwA1 LEU 112 HD13 -0.06 0.02 -0.35 -0.04 0.93 0.50 3guwA1 LEU 112 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 3guwA1 LYS 113 H 0.01 0.83 0.04 -0.55 8.42 8.75 3guwA1 LYS 113 HA 0.01 0.02 0.37 -0.75 4.32 3.96 3guwA1 LYS 113 HB2 0.02 -0.00 0.14 -0.04 1.87 1.98 3guwA1 LYS 113 HB3 0.04 -0.02 0.22 -0.04 1.79 2.00 3guwA1 LYS 113 HG2 0.05 0.01 -0.21 -0.04 1.46 1.27 3guwA1 LYS 113 HG3 0.04 0.00 -0.03 -0.04 1.46 1.42 3guwA1 LYS 113 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 3guwA1 LYS 113 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 3guwA1 LYS 113 HE2 0.05 0.01 -0.06 -0.04 2.99 2.94 3guwA1 LYS 113 HE3 0.04 0.04 -0.06 -0.04 2.99 2.98 3guwA1 SER 114 H 0.10 0.63 -0.00 -0.55 8.46 8.65 3guwA1 SER 114 HA 0.10 -0.02 0.32 -0.75 4.49 4.14 3guwA1 SER 114 HB2 0.26 0.05 0.06 -0.04 3.95 4.28 3guwA1 SER 114 HB3 0.14 -0.06 0.03 -0.04 3.93 4.00 3guwA1 GLN 115 H 0.11 0.24 -0.75 -0.55 8.47 7.52 3guwA1 GLN 115 HA 0.18 0.06 0.56 -0.75 4.36 4.41 3guwA1 GLN 115 HB2 0.09 0.08 0.19 -0.04 2.15 2.47 3guwA1 GLN 115 HB3 0.19 -0.01 0.00 -0.04 2.02 2.16 3guwA1 GLN 115 HG2 0.07 -0.07 -0.01 -0.04 2.40 2.36 3guwA1 GLN 115 HG3 0.12 0.31 0.12 -0.04 2.39 2.90 3guwA1 GLN 115 HE21 0.05 0.07 0.07 -0.04 6.97 7.12 3guwA1 GLN 115 HE22 0.06 0.35 -0.02 -0.04 7.69 8.04 3guwA1 LEU 116 H 0.04 0.53 0.13 -0.55 8.37 8.52 3guwA1 LEU 116 HA -0.00 0.06 0.32 -0.75 4.35 3.97 3guwA1 LEU 116 HB2 -0.10 0.01 0.07 -0.04 1.64 1.57 3guwA1 LEU 116 HB3 -0.45 0.01 -0.03 -0.04 1.64 1.14 3guwA1 LEU 116 HG -0.11 0.04 0.05 -0.04 1.64 1.58 3guwA1 LEU 116 HD13 -0.27 -0.04 -0.11 -0.04 0.93 0.46 3guwA1 LEU 116 HD23 -0.44 0.00 -0.04 -0.04 0.89 0.37 3guwA1 GLU 117 H 0.09 0.65 -0.53 -0.55 8.60 8.26 3guwA1 GLU 117 HA 0.15 0.04 0.42 -0.75 4.29 4.14 3guwA1 GLU 117 HB2 0.08 -0.08 -0.05 -0.04 2.09 2.01 3guwA1 GLU 117 HB3 0.10 0.07 0.06 -0.04 1.99 2.17 3guwA1 GLU 117 HG2 0.08 0.04 -0.29 -0.04 2.34 2.14 3guwA1 GLU 117 HG3 0.08 -0.04 -0.05 -0.04 2.34 2.28 3guwA1 LEU 118 H 0.13 0.45 0.02 -0.55 8.37 8.43 3guwA1 LEU 118 HA 0.10 -0.06 0.39 -0.75 4.35 4.02 3guwA1 LEU 118 HB2 0.13 -0.08 0.19 -0.04 1.64 1.85 3guwA1 LEU 118 HB3 0.23 0.11 0.28 -0.04 1.64 2.21 3guwA1 LEU 118 HG 0.28 0.08 -0.33 -0.04 1.64 1.62 3guwA1 LEU 118 HD13 0.11 -0.02 0.04 -0.04 0.93 1.03 3guwA1 LEU 118 HD23 0.22 -0.03 -0.04 -0.04 0.89 1.00 3guwA1 ALA 119 H 0.17 0.63 -0.30 -0.55 8.40 8.35 3guwA1 ALA 119 HA -0.24 -0.01 0.33 -0.75 4.34 3.67 3guwA1 ALA 119 HB3 0.06 0.07 0.04 -0.04 1.41 1.54 3guwA1 LYS 120 H 0.17 0.46 -0.29 -0.55 8.42 8.21 3guwA1 LYS 120 HA -0.14 0.01 0.52 -0.75 4.32 3.96 3guwA1 LYS 120 HB2 0.15 0.00 0.17 -0.04 1.87 2.15 3guwA1 LYS 120 HB3 0.07 0.06 0.12 -0.04 1.79 2.00 3guwA1 LYS 120 HG2 -0.04 -0.04 0.00 -0.04 1.46 1.33 3guwA1 LYS 120 HG3 -0.16 -0.03 0.10 -0.04 1.46 1.33 3guwA1 LYS 120 HD2 0.09 0.03 0.00 -0.04 1.69 1.78 3guwA1 LYS 120 HD3 0.04 -0.10 -0.02 -0.04 1.68 1.56 3guwA1 LYS 120 HE2 -0.02 0.11 0.04 -0.04 2.99 3.07 3guwA1 LYS 120 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 3guwA1 ARG 121 H 0.03 0.41 -0.26 -0.55 8.46 8.09 3guwA1 ARG 121 HA -0.01 0.05 0.50 -0.75 4.34 4.14 3guwA1 ARG 121 HB2 0.04 0.16 0.20 -0.04 1.90 2.26 3guwA1 ARG 121 HB3 0.02 -0.10 0.13 -0.04 1.80 1.81 3guwA1 ARG 121 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 3guwA1 ARG 121 HG3 0.05 0.06 -0.03 -0.04 1.67 1.71 3guwA1 ARG 121 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 3guwA1 ARG 121 HD3 0.03 -0.08 -0.02 -0.04 3.22 3.11 3guwA1 ASP 123 HA -0.12 -0.03 0.24 -0.75 4.63 3.97 3guwA1 ASP 123 HB2 -0.07 -0.02 0.08 -0.04 2.71 2.66 3guwA1 ASP 123 HB3 -0.07 -0.06 0.22 -0.04 2.70 2.75 3guwA1 VAL 124 H -0.17 0.48 0.24 -0.55 8.24 8.24 3guwA1 VAL 124 HA -0.14 0.23 0.95 -0.75 4.13 4.41 3guwA1 VAL 124 HB -0.29 -0.08 -0.11 -0.04 2.12 1.60 3guwA1 VAL 124 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 3guwA1 VAL 124 HG23 -0.63 -0.00 0.02 -0.04 0.95 0.31 3guwA1 PRO 125 HA 0.05 0.25 0.57 -0.51 4.44 4.81 3guwA1 PRO 125 HB2 -0.62 -0.10 -0.09 -0.04 2.28 1.42 3guwA1 PRO 125 HB3 -0.59 0.14 0.09 -0.04 2.02 1.62 3guwA1 PRO 125 HG2 -0.25 -0.13 0.19 -0.04 2.03 1.80 3guwA1 PRO 125 HG3 -0.48 0.15 0.14 -0.04 2.03 1.80 3guwA1 PRO 125 HD2 -0.16 0.13 0.20 -0.04 3.68 3.81 3guwA1 PRO 125 HD3 -0.21 0.19 0.17 -0.04 3.65 3.76 3guwA1 CYS 126 H 0.29 0.49 0.28 -0.55 8.50 9.01 3guwA1 CYS 126 HA 0.14 0.21 0.91 -0.75 4.58 5.10 3guwA1 CYS 126 HB2 0.02 -0.07 0.16 -0.04 2.97 3.04 3guwA1 CYS 126 HB3 0.03 -0.12 -0.01 -0.04 2.97 2.83 3guwA1 ILE 127 H 0.07 0.60 0.14 -0.55 8.25 8.51 3guwA1 ILE 127 HA -0.00 0.27 0.94 -0.75 4.18 4.63 3guwA1 ILE 127 HB -0.08 -0.23 0.20 -0.04 1.89 1.74 3guwA1 ILE 127 HG12 0.02 -0.08 -0.13 -0.04 1.49 1.25 3guwA1 ILE 127 HG13 0.16 0.11 -0.20 -0.04 1.21 1.24 3guwA1 ILE 127 HG23 -0.24 -0.00 -0.10 -0.04 0.93 0.55 3guwA1 ILE 127 HD13 0.12 -0.04 -0.45 -0.04 0.88 0.47 3guwA1 ILE 128 H -0.06 0.20 -0.05 -0.55 8.25 7.80 3guwA1 ILE 128 HA -0.03 0.20 0.51 -0.75 4.18 4.11 3guwA1 ILE 128 HB -0.10 -0.02 -0.03 -0.04 1.89 1.70 3guwA1 ILE 128 HG12 -0.19 -0.03 -0.09 -0.04 1.49 1.14 3guwA1 ILE 128 HG13 -0.12 0.00 -0.10 -0.04 1.21 0.95 3guwA1 ILE 128 HG23 -0.10 -0.01 -0.06 -0.04 0.93 0.72 3guwA1 ILE 128 HD13 -0.18 0.01 -0.13 -0.04 0.88 0.55 3guwA1 HIS 129 H 0.05 0.48 0.36 -0.55 8.41 8.76 3guwA1 HIS 129 HA -0.04 0.15 0.98 -0.75 4.63 4.98 3guwA1 HIS 129 HB2 0.21 0.02 -0.07 -0.04 3.26 3.37 3guwA1 HIS 129 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.17 3guwA1 HIS 129 HD2 -0.24 -0.06 -0.26 -0.04 6.97 6.36 3guwA1 HIS 129 HE1 0.10 -0.09 -0.28 -0.04 7.75 7.43 3guwA1 THR 130 H 0.12 0.32 0.08 -0.55 8.28 8.25 3guwA1 THR 130 HA -0.19 0.07 0.81 -0.75 4.39 4.33 3guwA1 THR 130 HB 0.10 0.25 0.20 -0.04 4.32 4.83 3guwA1 THR 130 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 3guwA1 PRO 131 HA 0.08 0.03 0.35 -0.51 4.44 4.40 3guwA1 PRO 131 HB2 -0.03 -0.13 -0.16 -0.04 2.28 1.92 3guwA1 PRO 131 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.06 3guwA1 PRO 131 HG2 -0.09 -0.11 -0.05 -0.04 2.03 1.74 3guwA1 PRO 131 HG3 -0.20 0.26 0.28 -0.04 2.03 2.33 3guwA1 PRO 131 HD2 -0.11 -0.04 0.08 -0.04 3.68 3.57 3guwA1 PRO 131 HD3 -0.29 0.38 0.34 -0.04 3.65 4.04 3guwA1 ARG 132 H 0.08 0.07 0.17 -0.55 8.46 8.23 3guwA1 ARG 132 HA 0.04 0.25 0.62 -0.75 4.34 4.50 3guwA1 ARG 132 HB2 0.04 0.02 0.11 -0.04 1.90 2.03 3guwA1 ARG 132 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 3guwA1 ARG 132 HG2 0.02 0.05 0.12 -0.04 1.67 1.81 3guwA1 ARG 132 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 3guwA1 ARG 132 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 3guwA1 ARG 132 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 3guwA1 GLY 133 H 0.03 -0.03 -0.04 -0.55 8.43 7.84 3guwA1 GLY 133 HA2 0.02 0.18 0.52 -0.51 4.01 4.22 3guwA1 GLY 133 HA3 0.02 -0.00 0.36 -0.51 4.01 3.87 3guwA1 ASN 134 H 0.00 0.15 0.01 -0.55 8.53 8.14 3guwA1 ASN 134 HA 0.00 0.23 0.66 -0.75 4.76 4.90 3guwA1 ASN 134 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 3guwA1 ASN 134 HB3 -0.01 -0.11 0.23 -0.04 2.79 2.85 3guwA1 ASN 134 HD21 -0.00 0.06 -0.00 -0.04 7.03 7.05 3guwA1 ASN 134 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 3guwA1 LYS 135 H 0.01 0.50 -0.90 -0.55 8.42 7.48 3guwA1 LYS 135 HA 0.00 0.05 0.23 -0.75 4.32 3.85 3guwA1 LYS 135 HB2 0.03 0.31 0.08 -0.04 1.87 2.25 3guwA1 LYS 135 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.72 3guwA1 LYS 135 HG2 0.04 -0.09 0.02 -0.04 1.46 1.38 3guwA1 LYS 135 HG3 0.04 -0.04 0.16 -0.04 1.46 1.58 3guwA1 LYS 135 HD2 0.06 -0.10 0.06 -0.04 1.69 1.67 3guwA1 LYS 135 HD3 0.09 -0.01 0.16 -0.04 1.68 1.88 3guwA1 LYS 135 HE2 0.12 -0.03 0.00 -0.04 2.99 3.04 3guwA1 LYS 135 HE3 0.07 0.58 -0.01 -0.04 2.99 3.59 3guwA1 LEU 136 H -0.00 -0.23 -1.05 -0.55 8.37 6.54 3guwA1 LEU 136 HA -0.00 0.28 0.89 -0.75 4.35 4.77 3guwA1 LEU 136 HB2 -0.01 0.10 -0.07 -0.04 1.64 1.63 3guwA1 LEU 136 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 3guwA1 LEU 136 HG -0.01 -0.05 -0.07 -0.04 1.64 1.48 3guwA1 LEU 136 HD13 -0.01 0.07 0.12 -0.04 0.93 1.07 3guwA1 LEU 136 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 3guwA1 LYS 137 H -0.01 -0.03 0.11 -0.55 8.42 7.94 3guwA1 LYS 137 HA -0.01 0.18 0.62 -0.75 4.32 4.37 3guwA1 LYS 137 HB2 -0.01 -0.05 0.17 -0.04 1.87 1.95 3guwA1 LYS 137 HB3 -0.01 0.00 0.03 -0.04 1.79 1.77 3guwA1 LYS 137 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 3guwA1 LYS 137 HG3 -0.01 0.01 0.11 -0.04 1.46 1.54 3guwA1 LYS 137 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 3guwA1 LYS 137 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 3guwA1 LYS 137 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 3guwA1 LYS 137 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 3guwA1 ALA 138 H -0.01 0.69 0.07 -0.55 8.40 8.60 3guwA1 ALA 138 HA -0.03 0.08 0.63 -0.75 4.34 4.28 3guwA1 ALA 138 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 3guwA1 THR 139 H -0.02 0.20 -0.23 -0.55 8.28 7.69 3guwA1 THR 139 HA -0.04 0.03 0.31 -0.75 4.39 3.93 3guwA1 THR 139 HB -0.00 0.10 -0.10 -0.04 4.32 4.28 3guwA1 THR 139 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 3guwA1 ARG 140 H -0.01 0.15 -0.70 -0.55 8.46 7.35 3guwA1 ARG 140 HA 0.00 0.13 0.31 -0.75 4.34 4.03 3guwA1 ARG 140 HB2 -0.00 0.19 0.06 -0.04 1.90 2.11 3guwA1 ARG 140 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 3guwA1 ARG 140 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.54 3guwA1 ARG 140 HG3 0.00 0.04 -0.02 -0.04 1.67 1.66 3guwA1 ARG 140 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3guwA1 ARG 140 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.14 3guwA1 LYS 141 H -0.01 0.25 -0.13 -0.55 8.42 7.97 3guwA1 LYS 141 HA -0.01 0.04 0.32 -0.75 4.32 3.91 3guwA1 LYS 141 HB2 -0.02 0.10 0.22 -0.04 1.87 2.13 3guwA1 LYS 141 HB3 -0.03 -0.03 0.00 -0.04 1.79 1.70 3guwA1 LYS 141 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 3guwA1 LYS 141 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 3guwA1 LYS 141 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3guwA1 LYS 141 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.70 3guwA1 LYS 141 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3guwA1 LYS 141 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 3guwA1 THR 142 H -0.04 0.52 -0.26 -0.55 8.28 7.95 3guwA1 THR 142 HA -0.06 -0.04 0.39 -0.75 4.39 3.93 3guwA1 THR 142 HB -0.05 0.12 0.12 -0.04 4.32 4.47 3guwA1 THR 142 HG23 -0.11 0.01 -0.19 -0.04 1.22 0.89 3guwA1 LEU 143 H -0.02 0.84 -0.04 -0.55 8.37 8.60 3guwA1 LEU 143 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 3guwA1 LEU 143 HB2 0.01 0.32 0.20 -0.04 1.64 2.13 3guwA1 LEU 143 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 3guwA1 LEU 143 HG 0.13 -0.02 0.02 -0.04 1.64 1.73 3guwA1 LEU 143 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3guwA1 LEU 143 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 3guwA1 GLU 144 H -0.00 0.22 -0.77 -0.55 8.60 7.49 3guwA1 GLU 144 HA 0.03 0.10 0.65 -0.75 4.29 4.32 3guwA1 GLU 144 HB2 0.01 -0.02 -0.05 -0.04 2.09 1.99 3guwA1 GLU 144 HB3 -0.00 0.06 0.19 -0.04 1.99 2.20 3guwA1 GLU 144 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.06 3guwA1 GLU 144 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 3guwA1 ILE 145 H -0.01 0.79 0.21 -0.55 8.25 8.69 3guwA1 ILE 145 HA 0.00 -0.02 0.44 -0.75 4.18 3.85 3guwA1 ILE 145 HB -0.05 0.06 0.13 -0.04 1.89 2.00 3guwA1 ILE 145 HG12 -0.02 0.48 0.12 -0.04 1.49 2.03 3guwA1 ILE 145 HG13 -0.03 -0.13 -0.02 -0.04 1.21 0.99 3guwA1 ILE 145 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3guwA1 ILE 145 HD13 -0.01 -0.03 0.00 -0.04 0.88 0.81 3guwA1 LEU 146 H -0.04 0.79 -0.04 -0.55 8.37 8.53 3guwA1 LEU 146 HA -0.07 0.00 0.25 -0.75 4.35 3.77 3guwA1 LEU 146 HB2 -0.16 0.14 0.06 -0.04 1.64 1.64 3guwA1 LEU 146 HB3 -0.04 0.07 -0.09 -0.04 1.64 1.54 3guwA1 LEU 146 HG -0.28 0.04 -0.05 -0.04 1.64 1.30 3guwA1 LEU 146 HD13 -0.55 -0.01 -0.06 -0.04 0.93 0.27 3guwA1 LEU 146 HD23 -0.80 -0.02 -0.13 -0.04 0.89 -0.10 3guwA1 GLU 147 H 0.06 0.16 -0.95 -0.55 8.60 7.32 3guwA1 GLU 147 HA 0.15 0.05 0.42 -0.75 4.29 4.16 3guwA1 GLU 147 HB2 0.08 0.05 0.14 -0.04 2.09 2.31 3guwA1 GLU 147 HB3 0.05 0.31 0.25 -0.04 1.99 2.56 3guwA1 GLU 147 HG2 0.04 -0.08 0.01 -0.04 2.34 2.26 3guwA1 GLU 147 HG3 0.05 -0.00 -0.32 -0.04 2.34 2.03 3guwA1 SER 148 H 0.05 0.39 0.05 -0.55 8.46 8.40 3guwA1 SER 148 HA 0.05 0.01 0.40 -0.75 4.49 4.19 3guwA1 SER 148 HB2 0.04 -0.04 0.03 -0.04 3.95 3.93 3guwA1 SER 148 HB3 0.03 -0.03 0.14 -0.04 3.93 4.03 3guwA1 LEU 149 H 0.08 0.34 -0.17 -0.55 8.37 8.07 3guwA1 LEU 149 HA 0.09 -0.01 0.26 -0.75 4.35 3.93 3guwA1 LEU 149 HB2 0.15 0.05 -0.06 -0.04 1.64 1.73 3guwA1 LEU 149 HB3 0.21 0.07 -0.03 -0.04 1.64 1.85 3guwA1 LEU 149 HG 0.09 -0.00 -0.12 -0.04 1.64 1.57 3guwA1 LEU 149 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 3guwA1 LEU 149 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 3guwA1 ASP 150 H 0.12 0.39 -1.05 -0.55 8.40 7.31 3guwA1 ASP 150 HA 0.10 0.05 0.29 -0.75 4.63 4.33 3guwA1 ASP 150 HB2 0.05 0.01 -0.07 -0.04 2.71 2.66 3guwA1 ASP 150 HB3 0.06 0.14 0.16 -0.04 2.70 3.01 3guwA1 PHE 151 H 0.34 0.29 -0.16 -0.55 8.34 8.26 3guwA1 PHE 151 HA 0.09 0.15 0.35 -0.75 4.62 4.47 3guwA1 PHE 151 HB2 0.10 -0.01 0.03 -0.04 3.15 3.23 3guwA1 PHE 151 HB3 0.26 -0.09 -0.05 -0.04 3.06 3.14 3guwA1 PHE 151 HD2 0.09 -0.05 -0.16 -0.04 7.28 7.13 3guwA1 PHE 151 HE2 0.03 0.24 -0.18 -0.04 7.38 7.42 3guwA1 PHE 151 HZ -0.03 0.11 -0.06 -0.04 7.32 7.30 3guwA1 PRO 152 HA -0.00 0.01 0.45 -0.51 4.44 4.39 3guwA1 PRO 152 HB2 -0.04 -0.06 -0.01 -0.04 2.28 2.13 3guwA1 PRO 152 HB3 -0.08 0.07 0.12 -0.04 2.02 2.08 3guwA1 PRO 152 HG2 -0.37 -0.06 0.07 -0.04 2.03 1.63 3guwA1 PRO 152 HG3 -0.27 0.13 0.07 -0.04 2.03 1.93 3guwA1 PRO 152 HD2 -1.04 0.08 0.20 -0.04 3.68 2.88 3guwA1 PRO 152 HD3 -0.24 0.25 0.25 -0.04 3.65 3.86 3guwA1 ALA 153 H -0.04 0.14 0.13 -0.55 8.40 8.09 3guwA1 ALA 153 HA 0.07 0.03 0.27 -0.75 4.34 3.96 3guwA1 ALA 153 HB3 -0.20 0.12 0.03 -0.04 1.41 1.31 3guwA1 ASP 154 H 0.17 0.21 -1.05 -0.55 8.40 7.19 3guwA1 ASP 154 HA 0.68 0.23 0.91 -0.75 4.63 5.69 3guwA1 ASP 154 HB2 0.13 -0.04 -0.05 -0.04 2.71 2.71 3guwA1 ASP 154 HB3 0.24 0.05 0.17 -0.04 2.70 3.12 3guwA1 LEU 155 H 0.36 0.22 0.14 -0.55 8.37 8.54 3guwA1 LEU 155 HA 0.19 0.25 0.82 -0.75 4.35 4.86 3guwA1 LEU 155 HB2 -0.11 -0.07 -0.20 -0.04 1.64 1.23 3guwA1 LEU 155 HB3 -0.14 -0.01 -0.03 -0.04 1.64 1.41 3guwA1 LEU 155 HG 0.05 0.02 -0.25 -0.04 1.64 1.42 3guwA1 LEU 155 HD13 -0.09 0.01 -0.29 -0.04 0.93 0.52 3guwA1 LEU 155 HD23 -0.33 -0.01 -0.09 -0.04 0.89 0.41 3guwA1 ALA 156 H 0.42 0.14 0.10 -0.55 8.40 8.51 3guwA1 ALA 156 HA 0.20 0.27 1.00 -0.75 4.34 5.06 3guwA1 ALA 156 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 3guwA1 VAL 157 H -0.07 0.33 0.21 -0.55 8.24 8.16 3guwA1 VAL 157 HA -0.04 0.29 0.95 -0.75 4.13 4.57 3guwA1 VAL 157 HB -0.35 -0.05 0.04 -0.04 2.12 1.71 3guwA1 VAL 157 HG13 -0.13 -0.01 -0.56 -0.04 0.97 0.22 3guwA1 VAL 157 HG23 -1.53 -0.01 -0.34 -0.04 0.95 -0.98 3guwA1 ILE 158 H 0.01 0.62 0.20 -0.55 8.25 8.54 3guwA1 ILE 158 HA -0.06 0.00 0.54 -0.75 4.18 3.91 3guwA1 ILE 158 HB 0.03 0.10 0.13 -0.04 1.89 2.11 3guwA1 ILE 158 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.41 3guwA1 ILE 158 HG13 -0.08 -0.08 -0.07 -0.04 1.21 0.95 3guwA1 ILE 158 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.71 3guwA1 ILE 158 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.65 3guwA1 ASP 159 H -0.06 0.28 0.22 -0.55 8.40 8.29 3guwA1 ASP 159 HA -0.03 0.15 0.98 -0.75 4.63 4.99 3guwA1 ASP 159 HB2 -0.11 0.26 -0.02 -0.04 2.71 2.80 3guwA1 ASP 159 HB3 -0.51 -0.10 -0.04 -0.04 2.70 2.00 3guwA1 HIS 160 H 0.01 0.13 0.04 -0.55 8.41 8.04 3guwA1 HIS 160 HA 0.07 -0.02 0.28 -0.75 4.63 4.21 3guwA1 HIS 160 HB2 0.11 0.17 0.24 -0.04 3.26 3.74 3guwA1 HIS 160 HB3 0.08 -0.01 0.15 -0.04 3.20 3.37 3guwA1 HIS 160 HD2 0.51 0.01 -0.12 -0.04 6.97 7.33 3guwA1 HIS 160 HE1 -0.35 0.03 -0.11 -0.04 7.75 7.28 3guwA1 VAL 161 H 0.12 0.42 -0.10 -0.55 8.24 8.12 3guwA1 VAL 161 HA 0.09 0.05 0.37 -0.75 4.13 3.89 3guwA1 VAL 161 HB 0.14 0.02 0.09 -0.04 2.12 2.33 3guwA1 VAL 161 HG13 0.13 0.01 -0.17 -0.04 0.97 0.90 3guwA1 VAL 161 HG23 0.10 -0.01 -0.11 -0.04 0.95 0.89 3guwA1 ASN 162 H 0.09 0.21 0.14 -0.55 8.53 8.42 3guwA1 ASN 162 HA 0.11 0.14 0.42 -0.75 4.76 4.68 3guwA1 ASN 162 HB2 0.08 0.14 0.06 -0.04 2.88 3.12 3guwA1 ASN 162 HB3 0.06 -0.02 -0.03 -0.04 2.79 2.77 3guwA1 ASN 162 HD21 0.07 0.01 0.01 -0.04 7.03 7.09 3guwA1 ASN 162 HD22 0.05 0.05 -0.03 -0.04 7.74 7.76 3guwA1 PHE 163 H 0.22 0.17 0.11 -0.55 8.34 8.29 3guwA1 PHE 163 HA 0.03 0.13 0.37 -0.75 4.62 4.40 3guwA1 PHE 163 HB2 0.01 0.08 0.10 -0.04 3.15 3.30 3guwA1 PHE 163 HB3 0.02 -0.05 0.09 -0.04 3.06 3.08 3guwA1 PHE 163 HD2 0.02 0.01 0.04 -0.04 7.28 7.31 3guwA1 PHE 163 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 3guwA1 PHE 163 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 3guwA1 GLU 164 H 0.00 0.09 -0.33 -0.55 8.60 7.81 3guwA1 GLU 164 HA -0.34 0.19 0.81 -0.75 4.29 4.19 3guwA1 GLU 164 HB2 -0.10 -0.04 0.07 -0.04 2.09 1.98 3guwA1 GLU 164 HB3 -0.08 0.01 0.21 -0.04 1.99 2.09 3guwA1 GLU 164 HG2 -0.36 0.03 -0.03 -0.04 2.34 1.94 3guwA1 GLU 164 HG3 -0.12 -0.02 0.01 -0.04 2.34 2.18 3guwA1 THR 165 H -0.03 -0.09 -0.23 -0.55 8.28 7.39 3guwA1 THR 165 HA -0.01 0.02 0.37 -0.75 4.39 4.01 3guwA1 THR 165 HB 0.01 0.14 -0.12 -0.04 4.32 4.30 3guwA1 THR 165 HG23 0.05 0.04 -0.21 -0.04 1.22 1.06 3guwA1 LEU 166 H 0.04 -0.02 0.03 -0.55 8.37 7.88 3guwA1 LEU 166 HA 0.12 0.13 0.31 -0.75 4.35 4.16 3guwA1 LEU 166 HB2 0.16 0.10 0.00 -0.04 1.64 1.87 3guwA1 LEU 166 HB3 0.15 -0.03 0.06 -0.04 1.64 1.79 3guwA1 LEU 166 HG 0.28 -0.03 -0.14 -0.04 1.64 1.70 3guwA1 LEU 166 HD13 0.35 0.02 0.01 -0.04 0.93 1.27 3guwA1 LEU 166 HD23 0.15 0.02 -0.01 -0.04 0.89 1.00 3guwA1 ASP 167 H 0.02 -0.05 -0.52 -0.55 8.40 7.31 3guwA1 ASP 167 HA 0.05 0.16 0.39 -0.75 4.63 4.48 3guwA1 ASP 167 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 3guwA1 ASP 167 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 3guwA1 VAL 169 HA 0.06 -0.08 0.21 -0.75 4.13 3.57 3guwA1 VAL 169 HB 0.05 -0.07 0.02 -0.04 2.12 2.08 3guwA1 VAL 169 HG13 0.08 0.04 -0.13 -0.04 0.97 0.92 3guwA1 VAL 169 HG23 0.07 0.01 -0.11 -0.04 0.95 0.88 3guwA1 LEU 170 H 0.05 0.24 -1.76 -0.55 8.37 6.36 3guwA1 LEU 170 HA -0.00 0.13 0.47 -0.75 4.35 4.20 3guwA1 LEU 170 HB2 0.05 0.06 0.19 -0.04 1.64 1.90 3guwA1 LEU 170 HB3 0.03 -0.10 0.01 -0.04 1.64 1.54 3guwA1 LEU 170 HG 0.15 0.17 0.06 -0.04 1.64 1.98 3guwA1 LEU 170 HD13 0.23 -0.06 -0.05 -0.04 0.93 1.01 3guwA1 LEU 170 HD23 0.02 -0.01 0.02 -0.04 0.89 0.89 3guwA1 GLU 171 H 0.01 0.30 0.17 -0.55 8.60 8.54 3guwA1 GLU 171 HA -0.01 0.01 0.38 -0.75 4.29 3.91 3guwA1 GLU 171 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 3guwA1 GLU 171 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 3guwA1 GLU 171 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 3guwA1 GLU 171 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 3guwA1 THR 172 H -0.00 0.28 -1.34 -0.55 8.28 6.66 3guwA1 THR 172 HA -0.05 0.11 0.88 -0.75 4.39 4.58 3guwA1 THR 172 HB 0.08 -0.08 -0.01 -0.04 4.32 4.27 3guwA1 THR 172 HG23 0.06 -0.05 0.06 -0.04 1.22 1.25 3guwA1 GLU 173 H -0.27 0.05 0.15 -0.55 8.60 7.98 3guwA1 GLU 173 HA -0.17 0.28 0.90 -0.75 4.29 4.55 3guwA1 GLU 173 HB2 -0.27 -0.06 0.12 -0.04 2.09 1.83 3guwA1 GLU 173 HB3 -0.20 0.01 0.20 -0.04 1.99 1.96 3guwA1 GLU 173 HG2 -0.13 -0.02 -0.17 -0.04 2.34 1.99 3guwA1 GLU 173 HG3 -0.13 -0.06 0.01 -0.04 2.34 2.12 3guwA1 TYR 174 H -0.05 -0.03 -0.05 -0.55 8.29 7.62 3guwA1 TYR 174 HA 0.12 0.17 0.61 -0.75 4.56 4.70 3guwA1 TYR 174 HB2 0.03 -0.01 -0.01 -0.04 3.06 3.03 3guwA1 TYR 174 HB3 0.09 0.04 -0.01 -0.04 2.98 3.07 3guwA1 TYR 174 HD2 0.12 0.02 -0.02 -0.04 7.15 7.23 3guwA1 TYR 174 HE2 0.18 0.07 -0.32 -0.04 6.85 6.74 3guwA1 TRP 175 H 0.57 0.35 0.30 -0.55 7.97 8.65 3guwA1 TRP 175 HA -0.13 0.16 0.64 -0.75 4.62 4.53 3guwA1 TRP 175 HB2 -0.35 -0.07 0.13 -0.04 3.23 2.89 3guwA1 TRP 175 HB3 -0.23 0.04 -0.05 -0.04 3.23 2.95 3guwA1 TRP 175 HD1 0.01 0.01 0.17 -0.04 7.22 7.36 3guwA1 TRP 175 HE1 0.07 -0.02 0.16 -0.04 10.20 10.37 3guwA1 TRP 175 HE3 -0.12 0.03 -0.12 -0.04 7.59 7.34 3guwA1 TRP 175 HZ2 0.05 -0.02 -0.02 -0.04 7.44 7.41 3guwA1 TRP 175 HZ3 -0.02 0.08 0.02 -0.04 7.13 7.18 3guwA1 TRP 175 HH2 0.01 -0.06 0.03 -0.04 7.19 7.12 3guwA1 ILE 176 H -0.01 0.90 0.38 -0.55 8.25 8.98 3guwA1 ILE 176 HA 0.08 0.10 0.98 -0.75 4.18 4.59 3guwA1 ILE 176 HB -0.11 0.11 0.12 -0.04 1.89 1.97 3guwA1 ILE 176 HG12 0.07 -0.09 -0.15 -0.04 1.49 1.27 3guwA1 ILE 176 HG13 -0.03 0.10 -0.33 -0.04 1.21 0.92 3guwA1 ILE 176 HG23 0.29 -0.06 -0.23 -0.04 0.93 0.89 3guwA1 ILE 176 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 3guwA1 GLY 177 H 0.08 0.88 0.37 -0.55 8.43 9.21 3guwA1 GLY 177 HA2 0.12 0.16 0.82 -0.51 4.01 4.60 3guwA1 GLY 177 HA3 0.06 -0.07 0.28 -0.51 4.01 3.77 3guwA1 LEU 178 H 0.14 0.31 0.14 -0.55 8.37 8.41 3guwA1 LEU 178 HA 0.10 0.16 0.93 -0.75 4.35 4.78 3guwA1 LEU 178 HB2 0.05 0.05 0.18 -0.04 1.64 1.89 3guwA1 LEU 178 HB3 0.00 -0.01 -0.06 -0.04 1.64 1.53 3guwA1 LEU 178 HG 0.23 0.03 -0.18 -0.04 1.64 1.67 3guwA1 LEU 178 HD13 -0.45 0.02 -0.09 -0.04 0.93 0.37 3guwA1 LEU 178 HD23 0.08 0.02 -0.12 -0.04 0.89 0.83 3guwA1 THR 179 H 0.12 0.14 0.06 -0.55 8.28 8.05 3guwA1 THR 179 HA 0.09 0.35 0.81 -0.75 4.39 4.88 3guwA1 THR 179 HB 0.28 -0.05 -0.02 -0.04 4.32 4.49 3guwA1 THR 179 HG23 0.20 -0.00 0.06 -0.04 1.22 1.43 3guwA1 VAL 180 H 0.04 0.32 0.22 -0.55 8.24 8.27 3guwA1 VAL 180 HA 0.02 0.30 0.63 -0.75 4.13 4.33 3guwA1 VAL 180 HB 0.02 -0.15 -0.02 -0.04 2.12 1.93 3guwA1 VAL 180 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 3guwA1 VAL 180 HG23 0.02 0.06 -0.06 -0.04 0.95 0.94 3guwA1 GLN 181 H 0.01 0.16 -0.07 -0.55 8.47 8.03 3guwA1 GLN 181 HA -0.01 0.13 0.18 -0.75 4.36 3.90 3guwA1 GLN 181 HB2 -0.02 -0.04 -0.04 -0.04 2.15 2.01 3guwA1 GLN 181 HB3 -0.00 0.04 -0.52 -0.04 2.02 1.50 3guwA1 GLN 181 HG2 0.00 0.32 3.03 -0.04 2.40 5.71 3guwA1 GLN 181 HG3 -0.00 -0.07 0.32 -0.04 2.39 2.60 3guwA1 GLN 181 HE21 0.01 -0.06 -0.13 -0.04 6.97 6.75 3guwA1 GLN 181 HE22 0.01 0.12 -0.53 -0.04 7.69 7.25 3guwA1 ASP 189 HA 0.00 0.12 1.07 -0.75 4.63 5.07 3guwA1 ASP 189 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.81 3guwA1 ASP 189 HB3 -0.01 -0.30 0.14 -0.04 2.70 2.49 3guwA1 ALA 190 H -0.02 0.11 0.12 -0.55 8.40 8.06 3guwA1 ALA 190 HA -0.02 0.20 0.77 -0.75 4.34 4.54 3guwA1 ALA 190 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3guwA1 ALA 191 H -0.05 0.21 -0.15 -0.55 8.40 7.86 3guwA1 ALA 191 HA -0.08 0.08 0.47 -0.75 4.34 4.06 3guwA1 ALA 191 HB3 -0.12 0.03 0.11 -0.04 1.41 1.39 3guwA1 ARG 192 H -0.06 0.23 -1.02 -0.55 8.46 7.06 3guwA1 ARG 192 HA -0.11 0.12 0.53 -0.75 4.34 4.13 3guwA1 ARG 192 HB2 -0.04 0.14 -0.06 -0.04 1.90 1.89 3guwA1 ARG 192 HB3 -0.07 0.04 -0.18 -0.04 1.80 1.55 3guwA1 ARG 192 HG2 -0.02 0.00 -0.12 -0.04 1.67 1.50 3guwA1 ARG 192 HG3 -0.06 -0.01 -0.00 -0.04 1.67 1.55 3guwA1 ARG 192 HD2 0.05 0.01 -0.04 -0.04 3.22 3.19 3guwA1 ARG 192 HD3 -0.02 -0.10 -0.13 -0.04 3.22 2.93 3guwA1 ILE 193 H -0.07 0.24 -0.10 -0.55 8.25 7.77 3guwA1 ILE 193 HA -0.09 0.15 0.28 -0.75 4.18 3.76 3guwA1 ILE 193 HB -0.05 -0.01 -0.12 -0.04 1.89 1.67 3guwA1 ILE 193 HG12 -0.04 -0.01 0.07 -0.04 1.49 1.47 3guwA1 ILE 193 HG13 -0.05 0.05 0.20 -0.04 1.21 1.38 3guwA1 ILE 193 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.77 3guwA1 ILE 193 HD13 -0.06 -0.05 0.03 -0.04 0.88 0.76 3guwA1 VAL 194 H -0.09 0.12 -0.35 -0.55 8.24 7.37 3guwA1 VAL 194 HA -0.06 0.06 0.34 -0.75 4.13 3.72 3guwA1 VAL 194 HB -0.07 -0.04 0.06 -0.04 2.12 2.03 3guwA1 VAL 194 HG13 -0.15 0.04 -0.08 -0.04 0.97 0.75 3guwA1 VAL 194 HG23 -0.03 -0.00 0.01 -0.04 0.95 0.88 3guwA1 ALA 195 H -0.14 0.35 -0.74 -0.55 8.40 7.31 3guwA1 ALA 195 HA -0.08 -0.02 0.39 -0.75 4.34 3.88 3guwA1 ALA 195 HB3 -0.20 0.06 0.12 -0.04 1.41 1.34 3guwA1 GLU 196 H -0.16 0.23 -1.02 -0.55 8.60 7.10 3guwA1 GLU 196 HA -0.33 0.15 0.63 -0.75 4.29 3.99 3guwA1 GLU 196 HB2 -0.07 0.01 0.13 -0.04 2.09 2.12 3guwA1 GLU 196 HB3 -0.14 0.02 0.07 -0.04 1.99 1.90 3guwA1 GLU 196 HG2 -0.05 -0.12 -0.01 -0.04 2.34 2.11 3guwA1 GLU 196 HG3 -0.07 -0.01 -0.03 -0.04 2.34 2.19 3guwA1 HIS 197 H -0.15 0.14 -0.36 -0.55 8.41 7.50 3guwA1 HIS 197 HA 0.01 -0.03 0.32 -0.75 4.63 4.18 3guwA1 HIS 197 HB2 0.03 -0.06 0.03 -0.04 3.26 3.23 3guwA1 HIS 197 HB3 0.02 0.02 0.09 -0.04 3.20 3.29 3guwA1 HIS 197 HD2 0.07 -0.05 -0.04 -0.04 6.97 6.90 3guwA1 HIS 197 HE1 0.16 0.03 -0.10 -0.04 7.75 7.80 3guwA1 GLY 198 H -0.24 0.07 -0.74 -0.55 8.43 6.98 3guwA1 GLY 198 HA2 0.20 0.19 0.79 -0.51 4.01 4.67 3guwA1 GLY 198 HA3 0.32 0.02 0.14 -0.51 4.01 3.98 3guwA1 GLU 200 HA 0.00 -0.02 1.83 -0.75 4.29 5.34 3guwA1 GLU 200 HB2 -0.03 -0.07 -0.20 -0.04 2.09 1.75 3guwA1 GLU 200 HB3 -0.07 -0.00 0.16 -0.04 1.99 2.03 3guwA1 GLU 200 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 3guwA1 GLU 200 HG3 0.06 0.08 0.16 -0.04 2.34 2.60 3guwA1 ARG 201 H -0.56 0.15 0.03 -0.55 8.46 7.52 3guwA1 ARG 201 HA -0.45 0.22 0.91 -0.75 4.34 4.26 3guwA1 ARG 201 HB2 -0.67 -0.10 0.21 -0.04 1.90 1.31 3guwA1 ARG 201 HB3 -0.79 0.03 0.06 -0.04 1.80 1.06 3guwA1 ARG 201 HG2 -0.63 -0.09 0.15 -0.04 1.67 1.06 3guwA1 ARG 201 HG3 -0.37 0.28 0.11 -0.04 1.67 1.65 3guwA1 ARG 201 HD2 -0.40 0.00 0.04 -0.04 3.22 2.82 3guwA1 ARG 201 HD3 -0.41 0.00 0.10 -0.04 3.22 2.87 3guwA1 PHE 202 H 0.07 0.40 -0.28 -0.55 8.34 7.97 3guwA1 PHE 202 HA 0.09 0.51 0.92 -0.75 4.62 5.38 3guwA1 PHE 202 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 3guwA1 PHE 202 HB3 0.03 -0.02 0.05 -0.04 3.06 3.08 3guwA1 PHE 202 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.12 3guwA1 PHE 202 HE2 -0.08 -0.08 -0.14 -0.04 7.38 7.04 3guwA1 PHE 202 HZ -0.09 -0.06 -0.07 -0.04 7.32 7.06 3guwA1 LEU 204 HA 0.08 0.03 0.40 -0.75 4.35 4.11 3guwA1 LEU 204 HB2 0.10 0.17 0.22 -0.04 1.64 2.09 3guwA1 LEU 204 HB3 0.08 -0.20 0.01 -0.04 1.64 1.49 3guwA1 LEU 204 HG 0.04 -0.07 -0.08 -0.04 1.64 1.48 3guwA1 LEU 204 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3guwA1 LEU 204 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 3guwA1 ASN 205 H 0.09 0.37 0.23 -0.55 8.53 8.67 3guwA1 ASN 205 HA 0.10 0.17 0.79 -0.75 4.76 5.07 3guwA1 ASN 205 HB2 0.13 0.41 0.00 -0.04 2.88 3.39 3guwA1 ASN 205 HB3 0.14 0.02 -0.26 -0.04 2.79 2.64 3guwA1 ASN 205 HD21 0.16 -0.10 -0.20 -0.04 7.03 6.84 3guwA1 ASN 205 HD22 0.03 0.14 -0.25 -0.04 7.74 7.62 3guwA1 SER 206 H 0.04 0.30 0.18 -0.55 8.46 8.43 3guwA1 SER 206 HA 0.02 -0.05 0.63 -0.75 4.49 4.34 3guwA1 SER 206 HB2 0.00 0.06 0.03 -0.04 3.95 3.99 3guwA1 SER 206 HB3 0.02 -0.35 0.13 -0.04 3.93 3.69 3guwA1 ASP 207 H -0.01 0.43 0.14 -0.55 8.40 8.41 3guwA1 ASP 207 HA -0.17 0.25 0.16 -0.75 4.63 4.12 3guwA1 ASP 207 HB2 -0.08 -0.02 -0.29 -0.04 2.71 2.28 3guwA1 ASP 207 HB3 -0.09 0.16 0.18 -0.04 2.70 2.90 3guwA1 ALA 208 H -0.03 0.04 -0.18 -0.55 8.40 7.68 3guwA1 ALA 208 HA -0.00 0.03 0.25 -0.75 4.34 3.86 3guwA1 ALA 208 HB3 -0.02 0.01 0.02 -0.04 1.41 1.37 3guwA1 GLY 209 H 0.04 0.08 0.17 -0.55 8.43 8.17 3guwA1 GLY 209 HA2 0.17 0.15 0.72 -0.51 4.01 4.54 3guwA1 GLY 209 HA3 0.21 -0.08 0.40 -0.51 4.01 4.02 3guwA1 TYR 210 H 0.41 0.07 0.13 -0.55 8.29 8.35 3guwA1 TYR 210 HA 0.03 0.37 0.62 -0.75 4.56 4.82 3guwA1 TYR 210 HB2 0.01 -0.06 0.11 -0.04 3.06 3.08 3guwA1 TYR 210 HB3 -0.01 0.03 0.06 -0.04 2.98 3.02 3guwA1 TYR 210 HD2 0.02 -0.04 0.04 -0.04 7.15 7.13 3guwA1 TYR 210 HE2 -0.00 0.04 -0.08 -0.04 6.85 6.76 3guwA1 ARG 211 H 0.12 0.01 -0.16 -0.55 8.46 7.88 3guwA1 ARG 211 HA 0.05 0.21 0.53 -0.75 4.34 4.38 3guwA1 ARG 211 HB2 0.05 -0.02 0.05 -0.04 1.90 1.94 3guwA1 ARG 211 HB3 0.03 0.04 0.05 -0.04 1.80 1.88 3guwA1 ARG 211 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 3guwA1 ARG 211 HG3 0.06 -0.05 -0.10 -0.04 1.67 1.53 3guwA1 ARG 211 HD2 0.02 0.00 0.00 -0.04 3.22 3.21 3guwA1 ARG 211 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 3guwA1 VAL 218 HA 0.00 0.00 0.36 -0.75 4.13 3.74 3guwA1 VAL 218 HB 0.00 -0.07 1.04 -0.04 2.12 3.05 3guwA1 VAL 218 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 3guwA1 VAL 218 HG23 0.00 -0.00 -0.30 -0.04 0.95 0.61 3guwA1 ALA 219 H -0.00 0.21 0.07 -0.55 8.40 8.12 3guwA1 ALA 219 HA -0.01 0.07 0.55 -0.75 4.34 4.20 3guwA1 ALA 219 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 3guwA1 GLU 220 H 0.00 0.35 -0.56 -0.55 8.60 7.85 3guwA1 GLU 220 HA 0.00 0.12 0.61 -0.75 4.29 4.27 3guwA1 GLU 220 HB2 -0.01 0.11 -0.34 -0.04 2.09 1.81 3guwA1 GLU 220 HB3 0.00 0.01 0.04 -0.04 1.99 1.99 3guwA1 GLU 220 HG2 0.01 -0.18 -0.07 -0.04 2.34 2.06 3guwA1 GLU 220 HG3 -0.01 0.11 -0.03 -0.04 2.34 2.37 3guwA1 ALA 221 H 0.01 0.09 0.07 -0.55 8.40 8.03 3guwA1 ALA 221 HA 0.02 0.19 0.95 -0.75 4.34 4.75 3guwA1 ALA 221 HB3 0.01 0.05 -0.01 -0.04 1.41 1.43 3guwA1 ALA 222 H 0.03 0.06 0.05 -0.55 8.40 7.99 3guwA1 ALA 222 HA 0.06 0.13 0.31 -0.75 4.34 4.08 3guwA1 ALA 222 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 3guwA1 VAL 223 H 0.06 -0.25 -1.12 -0.55 8.24 6.38 3guwA1 VAL 223 HA 0.15 0.22 0.59 -0.75 4.13 4.34 3guwA1 VAL 223 HB 0.13 0.07 -0.10 -0.04 2.12 2.18 3guwA1 VAL 223 HG13 0.24 0.06 -0.22 -0.04 0.97 1.00 3guwA1 VAL 223 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.67 3guwA1 LYS 224 H 0.04 -0.03 -0.10 -0.55 8.42 7.77 3guwA1 LYS 224 HA 0.03 0.14 0.47 -0.75 4.32 4.21 3guwA1 LYS 224 HB2 0.02 -0.08 0.30 -0.04 1.87 2.07 3guwA1 LYS 224 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 3guwA1 LYS 224 HG2 0.01 -0.02 0.08 -0.04 1.46 1.50 3guwA1 LYS 224 HG3 0.02 0.21 0.18 -0.04 1.46 1.82 3guwA1 LYS 224 HD2 0.01 -0.05 0.10 -0.04 1.69 1.71 3guwA1 LYS 224 HD3 0.01 -0.08 0.05 -0.04 1.68 1.61 3guwA1 LYS 224 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 3guwA1 LYS 224 HE3 0.01 0.14 0.07 -0.04 2.99 3.17 3guwA1 ILE 225 H 0.02 0.29 0.07 -0.55 8.25 8.07 3guwA1 ILE 225 HA 0.00 0.10 0.71 -0.75 4.18 4.24 3guwA1 ILE 225 HB 0.00 0.08 0.12 -0.04 1.89 2.05 3guwA1 ILE 225 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.44 3guwA1 ILE 225 HG13 -0.01 -0.03 0.24 -0.04 1.21 1.36 3guwA1 ILE 225 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 3guwA1 ILE 225 HD13 -0.02 -0.02 0.10 -0.04 0.88 0.91 3guwA1 GLU 226 H 0.04 0.00 -0.47 -0.55 8.60 7.63 3guwA1 GLU 226 HA 0.01 0.10 0.23 -0.75 4.29 3.87 3guwA1 GLU 226 HB2 0.06 -0.04 -0.34 -0.04 2.09 1.73 3guwA1 GLU 226 HB3 0.09 -0.07 -0.11 -0.04 1.99 1.86 3guwA1 GLU 226 HG2 0.07 0.15 0.08 -0.04 2.34 2.60 3guwA1 GLU 226 HG3 -0.05 -0.04 -0.04 -0.04 2.34 2.17 3guwA1 GLU 227 H 0.03 0.05 -0.97 -0.55 8.60 7.16 3guwA1 GLU 227 HA 0.00 0.19 0.79 -0.75 4.29 4.52 3guwA1 GLU 227 HB2 0.08 -0.00 -0.05 -0.04 2.09 2.07 3guwA1 GLU 227 HB3 0.05 0.19 0.06 -0.04 1.99 2.25 3guwA1 GLU 227 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 3guwA1 GLU 227 HG3 0.06 -0.04 -0.04 -0.04 2.34 2.28 3guwA1 ALA 228 H 0.01 0.06 -0.07 -0.55 8.40 7.85 3guwA1 ALA 228 HA -0.00 0.00 0.32 -0.75 4.34 3.91 3guwA1 ALA 228 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 3guwA1 VAL 229 H -0.01 0.21 -0.73 -0.55 8.24 7.16 3guwA1 VAL 229 HA -0.02 -0.06 0.40 -0.75 4.13 3.69 3guwA1 VAL 229 HB -0.03 0.03 0.02 -0.04 2.12 2.11 3guwA1 VAL 229 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 3guwA1 VAL 229 HG23 -0.02 -0.03 -0.07 -0.04 0.95 0.80 3guwA1 GLY 230 H -0.01 0.18 0.33 -0.55 8.43 8.39 3guwA1 GLY 230 HA2 -0.00 0.11 0.44 -0.51 4.01 4.04 3guwA1 GLY 230 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 3guwA1 ARG 231 H -0.01 -0.00 -0.45 -0.55 8.46 7.45 3guwA1 ARG 231 HA -0.00 -0.01 0.35 -0.75 4.34 3.93 3guwA1 ARG 231 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.84 3guwA1 ARG 231 HB3 -0.01 0.00 -0.00 -0.04 1.80 1.75 3guwA1 ARG 231 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 3guwA1 ARG 231 HG3 -0.00 0.25 -0.03 -0.04 1.67 1.85 3guwA1 ARG 231 HD2 -0.00 -0.03 0.14 -0.04 3.22 3.28 3guwA1 ARG 231 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17 3guwA1 GLU 232 H -0.01 0.33 -0.71 -0.55 8.60 7.66 3guwA1 GLU 232 HA -0.01 0.10 0.22 -0.75 4.29 3.85 3guwA1 GLU 232 HB2 -0.00 -0.16 0.15 -0.04 2.09 2.04 3guwA1 GLU 232 HB3 -0.00 0.09 -0.02 -0.04 1.99 2.02 3guwA1 GLU 232 HG2 -0.00 0.08 -0.40 -0.04 2.34 1.98 3guwA1 GLU 232 HG3 -0.00 0.04 -0.17 -0.04 2.34 2.16 3guwA1 GLU 233 H -0.01 0.05 0.07 -0.55 8.60 8.17 3guwA1 GLU 233 HA -0.01 -0.02 0.27 -0.75 4.29 3.77 3guwA1 GLU 233 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 3guwA1 GLU 233 HB3 -0.00 0.13 -0.10 -0.04 1.99 1.98 3guwA1 GLU 233 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3guwA1 GLU 233 HG3 -0.00 0.08 0.09 -0.04 2.34 2.47 3guwA1 GLU 235 HA -0.00 -0.02 0.27 -0.75 4.29 3.79 3guwA1 GLU 235 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.06 3guwA1 GLU 235 HB3 -0.02 0.01 -0.09 -0.04 1.99 1.85 3guwA1 GLU 235 HG2 -0.04 -0.01 -0.22 -0.04 2.34 2.02 3guwA1 GLU 235 HG3 -0.04 -0.06 -0.87 -0.04 2.34 1.33 3guwA1 LYS 236 H -0.02 0.80 1.09 -0.55 8.42 9.73 3guwA1 LYS 236 HA -0.06 -0.04 0.45 -0.75 4.32 3.92 3guwA1 LYS 236 HB2 -0.03 0.04 0.23 -0.04 1.87 2.07 3guwA1 LYS 236 HB3 -0.01 0.06 0.15 -0.04 1.79 1.95 3guwA1 LYS 236 HG2 -0.00 -0.04 0.16 -0.04 1.46 1.53 3guwA1 LYS 236 HG3 -0.02 -0.02 0.14 -0.04 1.46 1.52 3guwA1 LYS 236 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.68 3guwA1 LYS 236 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3guwA1 LYS 236 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 3guwA1 LYS 236 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 3guwA1 VAL 237 H 0.01 0.17 -0.83 -0.55 8.24 7.05 3guwA1 VAL 237 HA 0.05 0.15 0.83 -0.75 4.13 4.41 3guwA1 VAL 237 HB 0.06 0.07 0.19 -0.04 2.12 2.39 3guwA1 VAL 237 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 3guwA1 VAL 237 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 3guwA1 ALA 238 H 0.03 0.14 -0.02 -0.55 8.40 8.00 3guwA1 ALA 238 HA 0.13 0.30 0.71 -0.75 4.34 4.72 3guwA1 ALA 238 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 3guwA1 ARG 239 H 0.02 -0.10 0.13 -0.55 8.46 7.95 3guwA1 ARG 239 HA 0.09 0.32 0.94 -0.75 4.34 4.94 3guwA1 ARG 239 HB2 -0.05 0.06 0.10 -0.04 1.90 1.97 3guwA1 ARG 239 HB3 -0.07 -0.04 0.18 -0.04 1.80 1.82 3guwA1 ARG 239 HG2 0.13 -0.11 -0.08 -0.04 1.67 1.57 3guwA1 ARG 239 HG3 -0.01 0.04 0.09 -0.04 1.67 1.75 3guwA1 ARG 239 HD2 -0.07 -0.01 -0.02 -0.04 3.22 3.09 3guwA1 ARG 239 HD3 -0.09 0.06 0.03 -0.04 3.22 3.18 3guwA1 GLU 240 H 0.01 0.28 0.09 -0.55 8.60 8.43 3guwA1 GLU 240 HA -0.03 0.19 0.89 -0.75 4.29 4.60 3guwA1 GLU 240 HB2 0.01 0.14 0.24 -0.04 2.09 2.44 3guwA1 GLU 240 HB3 0.01 -0.04 0.22 -0.04 1.99 2.14 3guwA1 GLU 240 HG2 0.14 0.08 -0.15 -0.04 2.34 2.37 3guwA1 GLU 240 HG3 0.04 -0.08 -0.10 -0.04 2.34 2.17 3guwA1 ASN 241 H 0.01 0.24 -0.46 -0.55 8.53 7.78 3guwA1 ASN 241 HA 0.06 0.14 0.77 -0.75 4.76 4.97 3guwA1 ASN 241 HB2 0.10 -0.25 -0.18 -0.04 2.88 2.51 3guwA1 ASN 241 HB3 0.14 0.19 -0.27 -0.04 2.79 2.81 3guwA1 ASN 241 HD21 0.25 0.01 0.12 -0.04 7.03 7.38 3guwA1 ASN 241 HD22 0.15 -0.09 0.16 -0.04 7.74 7.92 3guwA1 ALA 242 H -0.14 0.15 -0.18 -0.55 8.40 7.69 3guwA1 ALA 242 HA -0.15 0.14 0.46 -0.75 4.34 4.04 3guwA1 ALA 242 HB3 -0.21 0.06 -0.07 -0.04 1.41 1.15 3guwA1 ARG 243 H -0.27 0.10 -0.69 -0.55 8.46 7.05 3guwA1 ARG 243 HA -0.42 0.20 0.35 -0.75 4.34 3.71 3guwA1 ARG 243 HB2 -0.13 0.10 -0.10 -0.04 1.90 1.73 3guwA1 ARG 243 HB3 -0.15 -0.07 -0.04 -0.04 1.80 1.50 3guwA1 ARG 243 HG2 -0.70 -0.02 -0.21 -0.04 1.67 0.70 3guwA1 ARG 243 HG3 -0.19 0.03 -0.09 -0.04 1.67 1.38 3guwA1 ARG 243 HD2 0.02 0.01 -0.06 -0.04 3.22 3.14 3guwA1 ARG 243 HD3 0.10 0.07 -0.07 -0.04 3.22 3.28 3guwA1 LYS 244 H -0.09 0.17 -0.35 -0.55 8.42 7.60 3guwA1 LYS 244 HA -0.04 0.04 0.44 -0.75 4.32 4.00 3guwA1 LYS 244 HB2 0.08 -0.03 0.09 -0.04 1.87 1.97 3guwA1 LYS 244 HB3 0.15 0.17 0.13 -0.04 1.79 2.20 3guwA1 LYS 244 HG2 0.38 0.06 -0.15 -0.04 1.46 1.71 3guwA1 LYS 244 HG3 0.10 -0.01 -0.05 -0.04 1.46 1.46 3guwA1 LYS 244 HD2 0.16 -0.01 -0.01 -0.04 1.69 1.79 3guwA1 LYS 244 HD3 0.09 -0.05 0.02 -0.04 1.68 1.70 3guwA1 LYS 244 HE2 0.35 0.07 0.02 -0.04 2.99 3.38 3guwA1 LYS 244 HE3 0.11 -0.04 0.02 -0.04 2.99 3.04 3guwA1 PHE 245 H -0.26 0.20 -0.24 -0.55 8.34 7.49 3guwA1 PHE 245 HA -0.52 0.11 0.33 -0.75 4.62 3.79 3guwA1 PHE 245 HB2 -1.95 0.02 0.01 -0.04 3.15 1.19 3guwA1 PHE 245 HB3 -0.70 -0.03 -0.00 -0.04 3.06 2.29 3guwA1 PHE 245 HD2 -0.52 0.03 -0.17 -0.04 7.28 6.57 3guwA1 PHE 245 HE2 -0.15 -0.11 -0.40 -0.04 7.38 6.68 3guwA1 PHE 245 HZ -0.11 0.02 -0.32 -0.04 7.32 6.87 3guwA1 LEU 246 H -0.33 0.25 -0.50 -0.55 8.37 7.24 3guwA1 LEU 246 HA -0.62 0.14 0.51 -0.75 4.35 3.63 3guwA1 LEU 246 HB2 -0.28 0.37 0.08 -0.04 1.64 1.77 3guwA1 LEU 246 HB3 -0.29 -0.05 -0.06 -0.04 1.64 1.21 3guwA1 LEU 246 HG -0.15 0.06 -0.05 -0.04 1.64 1.46 3guwA1 LEU 246 HD13 -0.35 -0.01 -0.17 -0.04 0.93 0.36 3guwA1 LEU 246 HD23 0.22 -0.03 -0.13 -0.04 0.89 0.91 3guwA1 ARG 247 H -0.26 0.25 -0.89 -0.55 8.46 7.01 3guwA1 ARG 247 HA -0.13 -0.06 0.36 -0.75 4.34 3.75 3guwA1 ARG 247 HB2 -0.17 0.09 -0.21 -0.04 1.90 1.57 3guwA1 ARG 247 HB3 -0.10 -0.10 0.10 -0.04 1.80 1.66 3guwA1 ARG 247 HG2 -0.08 -0.13 0.05 -0.04 1.67 1.46 3guwA1 ARG 247 HG3 -0.13 0.21 0.06 -0.04 1.67 1.77 3guwA1 ARG 247 HD2 -0.11 -0.04 0.04 -0.04 3.22 3.07 3guwA1 ARG 247 HD3 -0.22 0.13 -0.01 -0.04 3.22 3.09 3guwA1 VAL 248 H -0.13 0.25 -0.05 -0.55 8.24 7.76 3guwA1 VAL 248 HA -0.07 0.16 0.56 -0.75 4.13 4.02 3guwA1 VAL 248 HB -0.31 0.24 -0.22 -0.04 2.12 1.79 3guwA1 VAL 248 HG13 -0.18 0.01 -0.11 -0.04 0.97 0.64 3guwA1 VAL 248 HG23 0.05 -0.02 0.01 -0.04 0.95 0.94