============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 3 0.840 30.258 74.963 8.621 -99.200 -91.000 PHE 12 1.000 12.235 70.297 2.600 -99.200 -91.000 PHE 16 1.000 25.472 68.514 6.794 -99.200 -91.000 HIS 40 0.900 7.183 64.282 7.369 -99.200 -91.000 TRP 46 1.040 14.133 65.447 17.010 -99.200 -91.000 TRP6 46 1.020 14.224 65.817 19.345 -99.200 -91.000 PHE 48 1.000 16.311 76.387 17.376 -99.200 -91.000 HIS 61 0.900 -2.673 68.266 21.532 -99.200 -91.000 HIS 79 0.900 4.457 67.296 10.411 -99.200 -91.000 PHE 94 1.000 18.827 69.419 13.126 -99.200 -91.000 TYR 95 0.840 12.855 66.093 8.127 -99.200 -91.000 HIS 96 0.900 16.228 58.815 14.937 -99.200 -91.000 TYR 100 0.840 11.535 65.428 3.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h50A1 GLY 0 HA2 -0.02 -0.02 0.04 -0.51 4.01 3.50 3h50A1 GLY 0 HA3 -0.02 -0.01 0.05 -0.51 4.01 3.51 3h50A1 GLN 2 HA -0.20 -0.10 0.27 -0.75 4.36 3.58 3h50A1 GLN 2 HB2 -0.18 0.01 0.02 -0.04 2.15 1.96 3h50A1 GLN 2 HB3 -0.20 -0.01 0.15 -0.04 2.02 1.92 3h50A1 GLN 2 HG2 -1.22 -0.03 -0.18 -0.04 2.40 0.93 3h50A1 GLN 2 HG3 -0.62 -0.02 -0.02 -0.04 2.39 1.69 3h50A1 GLN 2 HE21 -0.03 0.47 0.13 -0.04 6.97 7.50 3h50A1 GLN 2 HE22 -0.37 -0.12 -0.01 -0.04 7.69 7.15 3h50A1 TYR 3 H -0.08 0.19 0.17 -0.55 8.29 8.02 3h50A1 TYR 3 HA 0.06 0.16 0.85 -0.75 4.56 4.88 3h50A1 TYR 3 HB2 -0.01 0.10 -0.21 -0.04 3.06 2.90 3h50A1 TYR 3 HB3 -0.02 -0.03 -0.02 -0.04 2.98 2.87 3h50A1 TYR 3 HD2 0.03 0.02 -0.15 -0.04 7.15 7.01 3h50A1 TYR 3 HE2 0.03 -0.02 -0.11 -0.04 6.85 6.71 3h50A1 ALA 4 H -0.76 0.34 0.17 -0.55 8.40 7.60 3h50A1 ALA 4 HA -0.23 0.07 0.35 -0.75 4.34 3.78 3h50A1 ALA 4 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 3h50A1 THR 5 H -0.11 0.19 0.06 -0.55 8.28 7.86 3h50A1 THR 5 HA -0.11 0.16 0.87 -0.75 4.39 4.56 3h50A1 THR 5 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 3h50A1 THR 5 HG23 0.06 0.05 -0.03 -0.04 1.22 1.25 3h50A1 LEU 6 H -0.07 0.19 0.01 -0.55 8.37 7.95 3h50A1 LEU 6 HA -0.08 0.04 0.60 -0.75 4.35 4.17 3h50A1 LEU 6 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 3h50A1 LEU 6 HB3 -0.06 -0.10 -0.02 -0.04 1.64 1.43 3h50A1 LEU 6 HG -0.14 -0.01 -0.01 -0.04 1.64 1.44 3h50A1 LEU 6 HD13 -0.15 0.00 -0.14 -0.04 0.93 0.60 3h50A1 LEU 6 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.75 3h50A1 GLU 7 H -0.04 0.13 0.15 -0.55 8.60 8.29 3h50A1 GLU 7 HA -0.01 0.18 0.55 -0.75 4.29 4.26 3h50A1 GLU 7 HB2 -0.03 -0.10 0.03 -0.04 2.09 1.95 3h50A1 GLU 7 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.95 3h50A1 GLU 7 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.33 3h50A1 GLU 7 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 3h50A1 LEU 8 H -0.04 -0.01 -0.16 -0.55 8.37 7.62 3h50A1 LEU 8 HA -0.03 0.01 0.26 -0.75 4.35 3.84 3h50A1 LEU 8 HB2 -0.00 0.20 -0.25 -0.04 1.64 1.55 3h50A1 LEU 8 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.67 3h50A1 LEU 8 HG -0.01 -0.07 -0.32 -0.04 1.64 1.20 3h50A1 LEU 8 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 3h50A1 LEU 8 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 3h50A1 ASN 9 H -0.02 -0.09 -0.20 -0.55 8.53 7.67 3h50A1 ASN 9 HA -0.01 0.18 0.37 -0.75 4.76 4.54 3h50A1 ASN 9 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.93 3h50A1 ASN 9 HB3 -0.00 0.17 -0.14 -0.04 2.79 2.77 3h50A1 ASN 9 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.87 3h50A1 ASN 9 HD22 -0.00 0.04 -0.07 -0.04 7.74 7.67 3h50A1 ASN 10 H -0.03 0.03 -0.02 -0.55 8.53 7.97 3h50A1 ASN 10 HA -0.01 0.16 0.79 -0.75 4.76 4.94 3h50A1 ASN 10 HB2 -0.07 -0.05 -0.06 -0.04 2.88 2.65 3h50A1 ASN 10 HB3 -0.04 0.04 -0.25 -0.04 2.79 2.49 3h50A1 ASN 10 HD21 -0.04 0.05 -0.07 -0.04 7.03 6.94 3h50A1 ASN 10 HD22 -0.06 -0.14 -0.03 -0.04 7.74 7.47 3h50A1 ALA 11 H 0.02 0.09 0.12 -0.55 8.40 8.07 3h50A1 ALA 11 HA 0.04 0.48 0.50 -0.75 4.34 4.61 3h50A1 ALA 11 HB3 0.04 -0.03 0.13 -0.04 1.41 1.51 3h50A1 PHE 12 H 0.07 0.05 -0.14 -0.55 8.34 7.77 3h50A1 PHE 12 HA -0.07 0.41 0.53 -0.75 4.62 4.73 3h50A1 PHE 12 HB2 -0.06 0.10 -0.12 -0.04 3.15 3.03 3h50A1 PHE 12 HB3 -0.08 -0.08 0.03 -0.04 3.06 2.90 3h50A1 PHE 12 HD2 -0.13 0.05 -0.09 -0.04 7.28 7.07 3h50A1 PHE 12 HE2 -0.41 -0.04 -0.14 -0.04 7.38 6.75 3h50A1 PHE 12 HZ -1.16 -0.05 -0.16 -0.04 7.32 5.91 3h50A1 LYS 13 H -0.64 0.62 0.09 -0.55 8.42 7.93 3h50A1 LYS 13 HA -0.22 0.15 0.82 -0.75 4.32 4.32 3h50A1 LYS 13 HB2 -0.13 -0.02 -0.17 -0.04 1.87 1.50 3h50A1 LYS 13 HB3 -0.21 -0.12 0.08 -0.04 1.79 1.50 3h50A1 LYS 13 HG2 -0.16 0.18 -0.28 -0.04 1.46 1.16 3h50A1 LYS 13 HG3 -0.10 0.04 0.02 -0.04 1.46 1.38 3h50A1 VAL 14 H -0.25 0.17 0.09 -0.55 8.24 7.70 3h50A1 VAL 14 HA -0.36 0.03 0.72 -0.75 4.13 3.76 3h50A1 VAL 14 HB -0.08 -0.02 0.11 -0.04 2.12 2.10 3h50A1 VAL 14 HG13 -0.04 0.10 -0.09 -0.04 0.97 0.90 3h50A1 VAL 14 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.76 3h50A1 LEU 15 H -0.23 0.55 0.38 -0.55 8.37 8.51 3h50A1 LEU 15 HA -0.17 0.11 0.73 -0.75 4.35 4.27 3h50A1 LEU 15 HB2 -0.50 0.07 0.03 -0.04 1.64 1.20 3h50A1 LEU 15 HB3 -0.60 -0.07 0.12 -0.04 1.64 1.05 3h50A1 LEU 15 HG -0.29 0.04 -0.11 -0.04 1.64 1.23 3h50A1 LEU 15 HD13 -0.32 -0.02 -0.18 -0.04 0.93 0.37 3h50A1 LEU 15 HD23 -0.19 0.01 -0.14 -0.04 0.89 0.52 3h50A1 PHE 16 H -0.94 0.05 0.13 -0.55 8.34 7.03 3h50A1 PHE 16 HA 0.00 0.18 0.46 -0.75 4.62 4.51 3h50A1 PHE 16 HB2 0.01 0.08 0.13 -0.04 3.15 3.32 3h50A1 PHE 16 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 3h50A1 PHE 16 HD2 -0.01 0.02 -0.22 -0.04 7.28 7.03 3h50A1 PHE 16 HE2 -0.04 0.02 -0.28 -0.04 7.38 7.04 3h50A1 PHE 16 HZ -0.06 0.01 -0.14 -0.04 7.32 7.09 3h50A1 SER 17 H 0.22 0.21 0.25 -0.55 8.46 8.60 3h50A1 SER 17 HA 0.18 0.31 1.16 -0.75 4.49 5.39 3h50A1 SER 17 HB2 0.10 -0.05 0.05 -0.04 3.95 4.01 3h50A1 SER 17 HB3 0.10 -0.05 0.01 -0.04 3.93 3.95 3h50A1 LEU 18 H 0.13 0.67 0.26 -0.55 8.37 8.88 3h50A1 LEU 18 HA 0.05 0.05 0.53 -0.75 4.35 4.22 3h50A1 LEU 18 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 3h50A1 LEU 18 HB3 0.08 0.01 0.06 -0.04 1.64 1.74 3h50A1 LEU 18 HG 0.02 0.00 -0.28 -0.04 1.64 1.34 3h50A1 LEU 18 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 3h50A1 LEU 18 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 3h50A1 ARG 19 H 0.04 0.16 0.10 -0.55 8.46 8.20 3h50A1 ARG 19 HA 0.04 0.01 0.38 -0.75 4.34 4.02 3h50A1 ARG 19 HB2 0.02 0.11 -0.19 -0.04 1.90 1.80 3h50A1 ARG 19 HB3 0.03 0.03 0.17 -0.04 1.80 1.98 3h50A1 ARG 19 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 3h50A1 ARG 19 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.58 3h50A1 ARG 19 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.16 3h50A1 ARG 19 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 3h50A1 GLN 20 H 0.07 0.01 -0.16 -0.55 8.47 7.85 3h50A1 GLN 20 HA 0.10 -0.03 0.29 -0.75 4.36 3.95 3h50A1 GLN 20 HB2 0.12 0.27 0.06 -0.04 2.15 2.56 3h50A1 GLN 20 HB3 0.12 -0.04 0.26 -0.04 2.02 2.33 3h50A1 VAL 21 H 0.10 0.35 -0.23 -0.55 8.24 7.91 3h50A1 VAL 21 HA 0.20 0.38 0.63 -0.75 4.13 4.59 3h50A1 VAL 21 HB 0.06 0.03 0.09 -0.04 2.12 2.26 3h50A1 VAL 21 HG13 0.13 -0.02 -0.18 -0.04 0.97 0.85 3h50A1 VAL 21 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 3h50A1 GLN 22 H 0.24 0.59 0.25 -0.55 8.47 9.00 3h50A1 GLN 22 HA 0.13 0.25 1.05 -0.75 4.36 5.04 3h50A1 GLN 22 HB2 0.13 -0.04 -0.11 -0.04 2.15 2.09 3h50A1 GLN 22 HB3 0.22 -0.07 0.11 -0.04 2.02 2.24 3h50A1 GLN 22 HG2 0.14 0.04 -0.39 -0.04 2.40 2.15 3h50A1 GLN 22 HG3 0.08 0.15 -0.13 -0.04 2.39 2.45 3h50A1 GLN 22 HE21 0.09 0.52 0.07 -0.04 6.97 7.61 3h50A1 GLN 22 HE22 0.07 0.06 -0.08 -0.04 7.69 7.70 3h50A1 ALA 23 H -0.03 0.65 0.27 -0.55 8.40 8.73 3h50A1 ALA 23 HA -0.26 0.36 1.01 -0.75 4.34 4.69 3h50A1 ALA 23 HB3 -0.33 -0.04 0.06 -0.04 1.41 1.06 3h50A1 ALA 24 H -0.29 0.60 0.43 -0.55 8.40 8.60 3h50A1 ALA 24 HA -0.32 0.06 0.79 -0.75 4.34 4.12 3h50A1 ALA 24 HB3 -0.28 0.02 -0.07 -0.04 1.41 1.04 3h50A1 GLU 25 H -0.36 0.62 0.23 -0.55 8.60 8.55 3h50A1 GLU 25 HA -0.15 0.27 0.84 -0.75 4.29 4.49 3h50A1 GLU 25 HB2 -0.17 -0.07 0.10 -0.04 2.09 1.92 3h50A1 GLU 25 HB3 -0.20 -0.01 0.16 -0.04 1.99 1.89 3h50A1 GLU 25 HG2 -0.08 0.28 -0.06 -0.04 2.34 2.44 3h50A1 GLU 25 HG3 -0.07 0.11 0.13 -0.04 2.34 2.47 3h50A1 VAL 27 HA 0.01 0.08 0.36 -0.75 4.13 3.84 3h50A1 VAL 27 HB 0.00 -0.03 -0.40 -0.04 2.12 1.65 3h50A1 VAL 27 HG13 0.00 -0.01 -0.43 -0.04 0.97 0.50 3h50A1 VAL 27 HG23 -0.01 -0.06 -0.22 -0.04 0.95 0.62 3h50A1 ILE 28 H 0.02 0.47 0.19 -0.55 8.25 8.38 3h50A1 ILE 28 HA 0.02 0.11 0.74 -0.75 4.18 4.30 3h50A1 ILE 28 HB 0.01 -0.08 0.08 -0.04 1.89 1.86 3h50A1 ILE 28 HG12 0.04 0.08 -0.17 -0.04 1.49 1.40 3h50A1 ILE 28 HG13 0.04 0.05 -0.13 -0.04 1.21 1.13 3h50A1 ILE 28 HG23 0.01 0.04 -0.23 -0.04 0.93 0.70 3h50A1 ILE 28 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.73 3h50A1 ALA 29 H 0.01 0.12 0.09 -0.55 8.40 8.08 3h50A1 ALA 29 HA 0.00 0.06 0.31 -0.75 4.34 3.96 3h50A1 ALA 29 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3h50A1 PRO 30 HA 0.00 0.06 0.47 -0.51 4.44 4.46 3h50A1 PRO 30 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.22 3h50A1 PRO 30 HB3 0.00 0.14 0.09 -0.04 2.02 2.20 3h50A1 PRO 30 HG2 0.00 0.09 -0.17 -0.04 2.03 1.92 3h50A1 PRO 30 HG3 0.00 -0.05 -0.55 -0.04 2.03 1.39 3h50A1 PRO 30 HD2 0.00 0.08 0.08 -0.04 3.68 3.80 3h50A1 PRO 30 HD3 0.00 0.07 -0.10 -0.04 3.65 3.59 3h50A1 GLY 31 H 0.00 0.29 0.19 -0.55 8.43 8.36 3h50A1 GLY 31 HA2 -0.00 0.02 0.38 -0.51 4.01 3.89 3h50A1 GLY 31 HA3 -0.00 0.03 0.46 -0.51 4.01 3.99 3h50A1 ASP 32 H 0.00 0.35 -0.23 -0.55 8.40 7.98 3h50A1 ASP 32 HA -0.00 0.19 0.95 -0.75 4.63 5.01 3h50A1 ASP 32 HB2 0.00 0.15 0.01 -0.04 2.71 2.83 3h50A1 ASP 32 HB3 0.00 -0.03 0.10 -0.04 2.70 2.73 3h50A1 ARG 33 H -0.00 0.29 0.25 -0.55 8.46 8.45 3h50A1 ARG 33 HA 0.00 0.18 0.89 -0.75 4.34 4.66 3h50A1 ARG 33 HB2 -0.00 0.04 -0.07 -0.04 1.90 1.83 3h50A1 ARG 33 HB3 -0.00 -0.02 -0.16 -0.04 1.80 1.57 3h50A1 ARG 33 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 3h50A1 ARG 33 HG3 -0.01 0.08 -0.28 -0.04 1.67 1.41 3h50A1 ARG 33 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.08 3h50A1 ARG 33 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.00 3h50A1 GLU 34 H 0.01 0.62 0.36 -0.55 8.60 9.04 3h50A1 GLU 34 HA -0.02 0.18 0.92 -0.75 4.29 4.62 3h50A1 GLU 34 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 3h50A1 GLU 34 HB3 0.00 -0.02 0.04 -0.04 1.99 1.98 3h50A1 GLU 34 HG2 0.02 -0.06 -0.22 -0.04 2.34 2.03 3h50A1 GLU 34 HG3 0.02 0.09 -0.05 -0.04 2.34 2.37 3h50A1 GLY 35 H -0.05 0.11 0.16 -0.55 8.43 8.11 3h50A1 GLY 35 HA2 -0.12 0.00 0.39 -0.51 4.01 3.77 3h50A1 GLY 35 HA3 -0.15 0.23 0.80 -0.51 4.01 4.39 3h50A1 GLY 36 H -0.14 0.65 0.32 -0.55 8.43 8.72 3h50A1 GLY 36 HA2 -0.04 0.08 0.37 -0.51 4.01 3.91 3h50A1 GLY 36 HA3 -0.06 0.07 0.28 -0.51 4.01 3.79 3h50A1 PRO 37 HA -0.02 0.08 0.37 -0.51 4.44 4.36 3h50A1 PRO 37 HB2 -0.02 0.06 -0.00 -0.04 2.28 2.28 3h50A1 PRO 37 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 3h50A1 PRO 37 HG2 -0.02 0.05 0.01 -0.04 2.03 2.02 3h50A1 PRO 37 HG3 -0.02 0.07 0.03 -0.04 2.03 2.07 3h50A1 PRO 37 HD2 -0.03 0.15 0.18 -0.04 3.68 3.93 3h50A1 PRO 37 HD3 -0.02 0.15 0.12 -0.04 3.65 3.86 3h50A1 ASP 38 H -0.05 0.06 -0.43 -0.55 8.40 7.43 3h50A1 ASP 38 HA -0.03 0.22 0.78 -0.75 4.63 4.85 3h50A1 ASP 38 HB2 -0.04 0.00 -0.03 -0.04 2.71 2.60 3h50A1 ASP 38 HB3 -0.03 0.02 0.13 -0.04 2.70 2.77 3h50A1 ASN 39 H -0.11 0.39 -0.19 -0.55 8.53 8.08 3h50A1 ASN 39 HA -0.14 0.10 0.57 -0.75 4.76 4.53 3h50A1 ASN 39 HB2 -0.16 -0.10 0.06 -0.04 2.88 2.64 3h50A1 ASN 39 HB3 -0.29 0.19 0.42 -0.04 2.79 3.08 3h50A1 ASN 39 HD21 -0.55 -0.01 -0.05 -0.04 7.03 6.38 3h50A1 ASN 39 HD22 -0.93 0.35 0.23 -0.04 7.74 7.35 3h50A1 ARG 40 H -0.14 0.22 0.19 -0.55 8.46 8.18 3h50A1 ARG 40 HA -0.06 0.29 0.75 -0.75 4.34 4.57 3h50A1 ARG 40 HB2 -0.04 -0.13 -0.14 -0.04 1.90 1.55 3h50A1 ARG 40 HB3 -0.00 -0.01 -0.33 -0.04 1.80 1.41 3h50A1 ARG 40 HG2 0.01 0.06 -0.84 -0.04 1.67 0.86 3h50A1 ARG 40 HG3 -0.04 -0.13 -0.74 -0.04 1.67 0.72 3h50A1 ARG 40 HD2 -0.02 -0.09 -0.12 -0.04 3.22 2.95 3h50A1 ARG 40 HD3 -0.00 0.09 -0.12 -0.04 3.22 3.15 3h50A1 HIS 41 H -0.02 0.22 0.05 -0.55 8.41 8.11 3h50A1 HIS 41 HA 0.02 0.32 0.54 -0.75 4.63 4.76 3h50A1 HIS 41 HB2 0.09 0.15 0.23 -0.04 3.26 3.70 3h50A1 HIS 41 HB3 0.03 0.04 0.18 -0.04 3.20 3.40 3h50A1 HIS 41 HD2 0.19 0.03 -0.08 -0.04 6.97 7.07 3h50A1 HIS 41 HE1 0.18 -0.04 -0.10 -0.04 7.75 7.75 3h50A1 ARG 42 H 0.05 0.94 0.14 -0.55 8.46 9.04 3h50A1 ARG 42 HA 0.03 -0.07 0.20 -0.75 4.34 3.74 3h50A1 ARG 42 HB2 0.01 -0.08 0.06 -0.04 1.90 1.84 3h50A1 ARG 42 HB3 0.01 -0.06 0.08 -0.04 1.80 1.79 3h50A1 ARG 42 HG2 0.01 0.21 0.11 -0.04 1.67 1.96 3h50A1 ARG 42 HG3 0.01 -0.11 -0.15 -0.04 1.67 1.38 3h50A1 ARG 42 HD2 -0.00 -0.14 -0.07 -0.04 3.22 2.98 3h50A1 ARG 42 HD3 -0.00 0.06 -0.07 -0.04 3.22 3.17 3h50A1 GLY 43 H 0.05 0.65 -0.04 -0.55 8.43 8.53 3h50A1 GLY 43 HA2 0.01 0.17 0.88 -0.51 4.01 4.56 3h50A1 GLY 43 HA3 0.00 -0.11 0.29 -0.51 4.01 3.69 3h50A1 ALA 44 H 0.09 0.27 -0.11 -0.55 8.40 8.11 3h50A1 ALA 44 HA 0.04 0.26 0.83 -0.75 4.34 4.71 3h50A1 ALA 44 HB3 0.08 -0.00 -0.30 -0.04 1.41 1.15 3h50A1 ASP 45 H 0.09 0.61 0.30 -0.55 8.40 8.86 3h50A1 ASP 45 HA 0.04 0.14 0.83 -0.75 4.63 4.89 3h50A1 ASP 45 HB2 0.28 0.01 0.11 -0.04 2.71 3.08 3h50A1 ASP 45 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.58 3h50A1 GLN 46 H -0.08 0.71 0.23 -0.55 8.47 8.79 3h50A1 GLN 46 HA -0.10 0.28 0.96 -0.75 4.36 4.75 3h50A1 GLN 46 HB2 0.11 0.04 -0.18 -0.04 2.15 2.08 3h50A1 GLN 46 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 3h50A1 GLN 46 HG2 -0.10 -0.07 -0.47 -0.04 2.40 1.72 3h50A1 GLN 46 HG3 -0.60 -0.01 -0.23 -0.04 2.39 1.50 3h50A1 GLN 46 HE21 0.33 0.01 -0.17 -0.04 6.97 7.09 3h50A1 GLN 46 HE22 0.10 -0.03 -0.22 -0.04 7.69 7.50 3h50A1 TRP 47 H 0.33 0.76 0.29 -0.55 7.97 8.81 3h50A1 TRP 47 HA 0.02 0.25 1.05 -0.75 4.62 5.18 3h50A1 TRP 47 HB2 0.17 -0.06 0.26 -0.04 3.23 3.56 3h50A1 TRP 47 HB3 0.09 0.01 0.00 -0.04 3.23 3.30 3h50A1 TRP 47 HD1 0.06 0.18 -0.07 -0.04 7.22 7.35 3h50A1 TRP 47 HE1 0.07 0.02 -0.09 -0.04 10.20 10.16 3h50A1 TRP 47 HE3 0.01 0.02 -0.12 -0.04 7.59 7.46 3h50A1 TRP 47 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.37 3h50A1 TRP 47 HZ3 -0.01 0.00 -0.07 -0.04 7.13 7.01 3h50A1 TRP 47 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 3h50A1 LEU 48 H 0.09 0.66 0.36 -0.55 8.37 8.94 3h50A1 LEU 48 HA 0.12 0.20 0.94 -0.75 4.35 4.86 3h50A1 LEU 48 HB2 0.04 0.01 -0.12 -0.04 1.64 1.53 3h50A1 LEU 48 HB3 0.04 -0.05 0.10 -0.04 1.64 1.68 3h50A1 LEU 48 HG 0.06 0.05 -0.15 -0.04 1.64 1.57 3h50A1 LEU 48 HD13 0.08 -0.00 -0.17 -0.04 0.93 0.79 3h50A1 LEU 48 HD23 0.02 -0.01 -0.42 -0.04 0.89 0.44 3h50A1 PHE 49 H 0.24 0.74 0.39 -0.55 8.34 9.14 3h50A1 PHE 49 HA 0.09 0.36 1.17 -0.75 4.62 5.48 3h50A1 PHE 49 HB2 0.18 -0.02 -0.06 -0.04 3.15 3.21 3h50A1 PHE 49 HB3 0.15 -0.03 0.13 -0.04 3.06 3.27 3h50A1 PHE 49 HD2 0.08 -0.05 -0.18 -0.04 7.28 7.09 3h50A1 PHE 49 HE2 0.04 0.03 -0.11 -0.04 7.38 7.30 3h50A1 PHE 49 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.28 3h50A1 VAL 50 H -0.61 0.69 0.22 -0.55 8.24 7.99 3h50A1 VAL 50 HA -0.17 0.17 0.76 -0.75 4.13 4.13 3h50A1 VAL 50 HB -0.29 0.02 0.20 -0.04 2.12 2.01 3h50A1 VAL 50 HG13 -0.12 -0.03 -0.45 -0.04 0.97 0.33 3h50A1 VAL 50 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.62 3h50A1 VAL 51 H -0.08 0.64 0.39 -0.55 8.24 8.64 3h50A1 VAL 51 HA 0.03 0.07 0.62 -0.75 4.13 4.09 3h50A1 VAL 51 HB 0.03 0.02 0.02 -0.04 2.12 2.15 3h50A1 VAL 51 HG13 0.10 -0.01 -0.03 -0.04 0.97 0.99 3h50A1 VAL 51 HG23 0.16 0.01 -0.09 -0.04 0.95 1.00 3h50A1 ASP 52 H -0.05 0.40 0.21 -0.55 8.40 8.41 3h50A1 ASP 52 HA -0.03 0.06 0.59 -0.75 4.63 4.50 3h50A1 ASP 52 HB2 0.01 0.08 -0.37 -0.04 2.71 2.39 3h50A1 ASP 52 HB3 -0.00 0.02 -0.07 -0.04 2.70 2.61 3h50A1 GLY 53 H -0.01 0.10 0.17 -0.55 8.43 8.13 3h50A1 GLY 53 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 3h50A1 GLY 53 HA3 -0.01 0.25 0.81 -0.51 4.01 4.55 3h50A1 ALA 54 H -0.01 0.23 0.18 -0.55 8.40 8.25 3h50A1 ALA 54 HA -0.02 0.37 0.91 -0.75 4.34 4.85 3h50A1 ALA 54 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.39 3h50A1 GLY 55 H -0.01 0.56 0.30 -0.55 8.43 8.73 3h50A1 GLY 55 HA2 -0.00 -0.11 0.73 -0.51 4.01 4.12 3h50A1 GLY 55 HA3 -0.00 0.14 0.48 -0.51 4.01 4.12 3h50A1 GLU 56 H 0.00 0.67 0.37 -0.55 8.60 9.09 3h50A1 GLU 56 HA 0.00 0.00 0.95 -0.75 4.29 4.49 3h50A1 GLU 56 HB2 0.00 0.00 -0.10 -0.04 2.09 1.96 3h50A1 GLU 56 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 3h50A1 GLU 56 HG2 0.01 -0.01 -0.52 -0.04 2.34 1.78 3h50A1 GLU 56 HG3 0.01 0.00 -0.11 -0.04 2.34 2.20 3h50A1 ALA 57 H 0.01 0.66 0.32 -0.55 8.40 8.84 3h50A1 ALA 57 HA 0.03 0.34 1.11 -0.75 4.34 5.07 3h50A1 ALA 57 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 3h50A1 ILE 58 H 0.03 0.72 0.32 -0.55 8.25 8.77 3h50A1 ILE 58 HA 0.04 0.34 0.76 -0.75 4.18 4.56 3h50A1 ILE 58 HB 0.02 -0.05 0.05 -0.04 1.89 1.86 3h50A1 ILE 58 HG12 0.01 0.02 -0.14 -0.04 1.49 1.35 3h50A1 ILE 58 HG13 0.01 -0.03 -0.38 -0.04 1.21 0.78 3h50A1 ILE 58 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 3h50A1 ILE 58 HD13 0.00 0.00 -0.13 -0.04 0.88 0.71 3h50A1 VAL 59 H 0.07 0.73 0.11 -0.55 8.24 8.60 3h50A1 VAL 59 HA 0.07 0.40 1.03 -0.75 4.13 4.88 3h50A1 VAL 59 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 3h50A1 VAL 59 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 3h50A1 VAL 59 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 3h50A1 ASP 60 H 0.06 0.57 0.19 -0.55 8.40 8.67 3h50A1 ASP 60 HA 0.05 0.04 0.37 -0.75 4.63 4.34 3h50A1 ASP 60 HB2 0.08 0.09 -0.08 -0.04 2.71 2.76 3h50A1 ASP 60 HB3 0.11 0.01 0.28 -0.04 2.70 3.06 3h50A1 GLY 61 H 0.05 0.08 -0.32 -0.55 8.43 7.69 3h50A1 GLY 61 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.68 3h50A1 GLY 61 HA3 -0.04 0.11 0.34 -0.51 4.01 3.91 3h50A1 HIS 62 H 0.23 0.50 -0.69 -0.55 8.41 7.90 3h50A1 HIS 62 HA -0.00 0.09 0.75 -0.75 4.63 4.71 3h50A1 HIS 62 HB2 -0.01 0.14 0.14 -0.04 3.26 3.49 3h50A1 HIS 62 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.15 3h50A1 HIS 62 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 3h50A1 HIS 62 HE1 -0.01 -0.02 0.05 -0.04 7.75 7.74 3h50A1 THR 63 H 0.04 0.17 0.19 -0.55 8.28 8.13 3h50A1 THR 63 HA 0.03 0.00 1.03 -0.75 4.39 4.69 3h50A1 THR 63 HB 0.01 0.00 0.08 -0.04 4.32 4.37 3h50A1 THR 63 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3h50A1 GLN 64 H 0.02 0.57 0.29 -0.55 8.47 8.80 3h50A1 GLN 64 HA 0.01 0.12 0.83 -0.75 4.36 4.56 3h50A1 GLN 64 HB2 0.02 0.05 -0.19 -0.04 2.15 1.98 3h50A1 GLN 64 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 3h50A1 GLN 64 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.28 3h50A1 GLN 64 HG3 0.00 0.17 -0.28 -0.04 2.39 2.25 3h50A1 GLN 64 HE21 0.01 -0.07 0.07 -0.04 6.97 6.94 3h50A1 GLN 64 HE22 0.00 0.51 0.11 -0.04 7.69 8.28 3h50A1 ALA 65 H 0.01 0.14 0.14 -0.55 8.40 8.14 3h50A1 ALA 65 HA -0.00 0.12 0.80 -0.75 4.34 4.51 3h50A1 ALA 65 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 3h50A1 LEU 66 H -0.01 0.69 0.34 -0.55 8.37 8.84 3h50A1 LEU 66 HA -0.02 0.16 0.78 -0.75 4.35 4.52 3h50A1 LEU 66 HB2 -0.02 -0.17 -0.16 -0.04 1.64 1.25 3h50A1 LEU 66 HB3 -0.04 0.07 -0.14 -0.04 1.64 1.49 3h50A1 LEU 66 HG -0.00 -0.04 -0.27 -0.04 1.64 1.29 3h50A1 LEU 66 HD13 0.00 0.00 -0.28 -0.04 0.93 0.61 3h50A1 LEU 66 HD23 -0.01 0.04 -0.24 -0.04 0.89 0.64 3h50A1 GLN 67 H -0.05 0.29 0.19 -0.55 8.47 8.35 3h50A1 GLN 67 HA -0.04 0.30 0.72 -0.75 4.36 4.59 3h50A1 GLN 67 HB2 -0.02 -0.03 0.14 -0.04 2.15 2.20 3h50A1 GLN 67 HB3 -0.02 0.01 -0.16 -0.04 2.02 1.81 3h50A1 GLN 67 HG2 -0.02 -0.09 -0.12 -0.04 2.40 2.12 3h50A1 GLN 67 HG3 -0.03 0.28 -0.30 -0.04 2.39 2.30 3h50A1 GLN 67 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.86 3h50A1 GLN 67 HE22 -0.00 -0.00 -0.10 -0.04 7.69 7.54 3h50A1 ALA 68 H -0.04 0.12 0.11 -0.55 8.40 8.04 3h50A1 ALA 68 HA -0.16 0.16 0.22 -0.75 4.34 3.80 3h50A1 ALA 68 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 3h50A1 GLY 69 H -0.41 0.65 0.32 -0.55 8.43 8.45 3h50A1 GLY 69 HA2 0.16 -0.01 0.35 -0.51 4.01 4.00 3h50A1 GLY 69 HA3 0.04 0.11 0.75 -0.51 4.01 4.40 3h50A1 SER 70 H -0.21 0.50 0.04 -0.55 8.46 8.25 3h50A1 SER 70 HA -0.01 0.05 0.40 -0.75 4.49 4.17 3h50A1 SER 70 HB2 -0.12 -0.02 0.18 -0.04 3.95 3.95 3h50A1 SER 70 HB3 -0.04 0.02 -0.02 -0.04 3.93 3.85 3h50A1 LEU 71 H 0.08 0.19 0.26 -0.55 8.37 8.35 3h50A1 LEU 71 HA 0.21 0.34 1.01 -0.75 4.35 5.16 3h50A1 LEU 71 HB2 0.37 0.05 -0.02 -0.04 1.64 2.01 3h50A1 LEU 71 HB3 0.18 -0.05 0.14 -0.04 1.64 1.88 3h50A1 LEU 71 HG 0.28 -0.05 -0.34 -0.04 1.64 1.49 3h50A1 LEU 71 HD13 0.43 0.04 -0.17 -0.04 0.93 1.20 3h50A1 LEU 71 HD23 0.28 -0.01 -0.07 -0.04 0.89 1.05 3h50A1 ILE 72 H 0.09 0.73 0.29 -0.55 8.25 8.81 3h50A1 ILE 72 HA -0.05 0.18 0.96 -0.75 4.18 4.52 3h50A1 ILE 72 HB -0.05 -0.04 0.04 -0.04 1.89 1.80 3h50A1 ILE 72 HG12 -0.01 0.04 -0.27 -0.04 1.49 1.21 3h50A1 ILE 72 HG13 0.01 0.07 -0.12 -0.04 1.21 1.13 3h50A1 ILE 72 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 3h50A1 ILE 72 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 3h50A1 ALA 73 H -0.27 0.21 0.06 -0.55 8.40 7.86 3h50A1 ALA 73 HA -0.89 0.18 0.92 -0.75 4.34 3.80 3h50A1 ALA 73 HB3 -1.24 0.01 0.06 -0.04 1.41 0.19 3h50A1 ILE 74 H -0.33 0.77 0.09 -0.55 8.25 8.24 3h50A1 ILE 74 HA -0.19 0.05 0.61 -0.75 4.18 3.89 3h50A1 ILE 74 HB -0.24 0.05 0.26 -0.04 1.89 1.91 3h50A1 ILE 74 HG12 -0.13 -0.02 -0.09 -0.04 1.49 1.21 3h50A1 ILE 74 HG13 -0.15 -0.09 -0.15 -0.04 1.21 0.77 3h50A1 ILE 74 HG23 -0.45 0.01 -0.11 -0.04 0.93 0.34 3h50A1 ILE 74 HD13 -0.14 -0.00 -0.08 -0.04 0.88 0.61 3h50A1 GLU 75 H -0.15 0.18 0.17 -0.55 8.60 8.25 3h50A1 GLU 75 HA -0.09 -0.02 0.49 -0.75 4.29 3.92 3h50A1 GLU 75 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.05 3h50A1 GLU 75 HB3 -0.06 -0.02 0.06 -0.04 1.99 1.93 3h50A1 GLU 75 HG2 -0.02 0.32 -0.08 -0.04 2.34 2.52 3h50A1 GLU 75 HG3 -0.02 -0.08 0.08 -0.04 2.34 2.28 3h50A1 ARG 76 H 0.01 0.03 0.09 -0.55 8.46 8.03 3h50A1 ARG 76 HA 0.07 0.25 0.46 -0.75 4.34 4.36 3h50A1 ARG 76 HB2 0.04 0.13 -0.34 -0.04 1.90 1.68 3h50A1 ARG 76 HB3 0.04 -0.10 -0.45 -0.04 1.80 1.25 3h50A1 ARG 76 HG2 0.01 -0.15 0.04 -0.04 1.67 1.52 3h50A1 ARG 76 HG3 0.01 0.06 -0.12 -0.04 1.67 1.58 3h50A1 ARG 76 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.12 3h50A1 ARG 76 HD3 0.01 0.06 -0.11 -0.04 3.22 3.14 3h50A1 GLY 77 H 0.05 0.42 0.15 -0.55 8.43 8.50 3h50A1 GLY 77 HA2 0.02 -0.06 0.21 -0.51 4.01 3.67 3h50A1 GLY 77 HA3 0.01 0.11 0.53 -0.51 4.01 4.15 3h50A1 GLN 78 H 0.01 0.60 -0.22 -0.55 8.47 8.31 3h50A1 GLN 78 HA 0.02 0.02 0.59 -0.75 4.36 4.23 3h50A1 GLN 78 HB2 -0.03 0.05 0.04 -0.04 2.15 2.17 3h50A1 GLN 78 HB3 0.00 -0.04 -0.03 -0.04 2.02 1.91 3h50A1 GLN 78 HG2 -0.02 -0.02 -0.07 -0.04 2.40 2.25 3h50A1 GLN 78 HG3 -0.04 0.17 -0.08 -0.04 2.39 2.40 3h50A1 GLN 78 HE21 -0.09 -0.01 -0.01 -0.04 6.97 6.82 3h50A1 GLN 78 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 3h50A1 ALA 79 H 0.04 0.07 0.19 -0.55 8.40 8.15 3h50A1 ALA 79 HA 0.02 0.31 0.38 -0.75 4.34 4.30 3h50A1 ALA 79 HB3 0.00 -0.05 0.04 -0.04 1.41 1.37 3h50A1 HIS 80 H -0.19 0.59 0.43 -0.55 8.41 8.69 3h50A1 HIS 80 HA -0.01 0.27 0.97 -0.75 4.63 5.11 3h50A1 HIS 80 HB2 0.01 -0.06 -0.01 -0.04 3.26 3.17 3h50A1 HIS 80 HB3 -0.01 0.02 -0.16 -0.04 3.20 3.01 3h50A1 HIS 80 HD2 0.08 -0.05 -0.16 -0.04 6.97 6.80 3h50A1 HIS 80 HE1 -0.50 -0.14 -0.08 -0.04 7.75 6.99 3h50A1 GLU 81 H 0.05 0.62 0.35 -0.55 8.60 9.08 3h50A1 GLU 81 HA -0.04 0.23 0.90 -0.75 4.29 4.62 3h50A1 GLU 81 HB2 -0.03 -0.15 -0.19 -0.04 2.09 1.68 3h50A1 GLU 81 HB3 -0.00 -0.07 0.01 -0.04 1.99 1.89 3h50A1 GLU 81 HG2 -0.00 -0.01 -0.40 -0.04 2.34 1.89 3h50A1 GLU 81 HG3 -0.02 0.18 -0.43 -0.04 2.34 2.03 3h50A1 ILE 82 H 0.02 0.72 0.26 -0.55 8.25 8.69 3h50A1 ILE 82 HA 0.03 0.21 1.05 -0.75 4.18 4.71 3h50A1 ILE 82 HB 0.05 -0.02 0.10 -0.04 1.89 1.97 3h50A1 ILE 82 HG12 0.12 -0.01 -0.27 -0.04 1.49 1.28 3h50A1 ILE 82 HG13 0.10 0.02 -0.16 -0.04 1.21 1.13 3h50A1 ILE 82 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.70 3h50A1 ILE 82 HD13 0.07 0.05 -0.22 -0.04 0.88 0.74 3h50A1 ARG 83 H 0.01 0.71 0.34 -0.55 8.46 8.97 3h50A1 ARG 83 HA 0.00 0.22 1.08 -0.75 4.34 4.89 3h50A1 ARG 83 HB2 0.00 -0.13 -0.04 -0.04 1.90 1.69 3h50A1 ARG 83 HB3 0.00 0.13 -0.04 -0.04 1.80 1.85 3h50A1 ARG 83 HG2 0.00 -0.00 -0.26 -0.04 1.67 1.37 3h50A1 ARG 83 HG3 0.00 0.03 -0.10 -0.04 1.67 1.57 3h50A1 ARG 83 HD2 -0.00 -0.04 -0.12 -0.04 3.22 3.02 3h50A1 ARG 83 HD3 -0.00 0.06 -0.12 -0.04 3.22 3.12 3h50A1 ASN 84 H 0.00 0.73 0.31 -0.55 8.53 9.03 3h50A1 ASN 84 HA 0.00 0.08 0.89 -0.75 4.76 4.97 3h50A1 ASN 84 HB2 0.00 0.00 0.01 -0.04 2.88 2.86 3h50A1 ASN 84 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 3h50A1 ASN 84 HD21 0.00 0.42 -0.04 -0.04 7.03 7.38 3h50A1 ASN 84 HD22 0.00 0.35 -0.36 -0.04 7.74 7.69 3h50A1 THR 85 H -0.00 0.35 0.30 -0.55 8.28 8.38 3h50A1 THR 85 HA -0.00 0.21 0.82 -0.75 4.39 4.67 3h50A1 THR 85 HB -0.00 0.00 0.06 -0.04 4.32 4.35 3h50A1 THR 85 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.98 3h50A1 GLY 86 H -0.00 0.14 0.08 -0.55 8.43 8.10 3h50A1 GLY 86 HA2 -0.00 0.19 0.79 -0.51 4.01 4.48 3h50A1 GLY 86 HA3 -0.00 -0.06 0.43 -0.51 4.01 3.86 3h50A1 ASP 87 H -0.00 0.11 0.14 -0.55 8.40 8.10 3h50A1 ASP 87 HA -0.00 0.23 0.90 -0.75 4.63 5.00 3h50A1 ASP 87 HB2 -0.00 0.03 0.18 -0.04 2.71 2.88 3h50A1 ASP 87 HB3 -0.00 0.02 -0.03 -0.04 2.70 2.65 3h50A1 THR 88 H -0.00 0.12 -0.02 -0.55 8.28 7.83 3h50A1 THR 88 HA 0.00 0.22 0.77 -0.75 4.39 4.63 3h50A1 THR 88 HB 0.00 0.10 0.09 -0.04 4.32 4.47 3h50A1 THR 88 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 3h50A1 PRO 89 HA 0.00 0.20 0.35 -0.51 4.44 4.48 3h50A1 PRO 89 HB2 0.00 0.00 -0.14 -0.04 2.28 2.10 3h50A1 PRO 89 HB3 0.00 0.06 -0.15 -0.04 2.02 1.89 3h50A1 PRO 89 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 3h50A1 PRO 89 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 3h50A1 PRO 89 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 3h50A1 PRO 89 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 3h50A1 LEU 90 H 0.00 0.65 0.21 -0.55 8.37 8.69 3h50A1 LEU 90 HA -0.01 0.15 0.86 -0.75 4.35 4.59 3h50A1 LEU 90 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.66 3h50A1 LEU 90 HB3 0.00 -0.00 0.17 -0.04 1.64 1.77 3h50A1 LEU 90 HG -0.01 0.01 -0.34 -0.04 1.64 1.26 3h50A1 LEU 90 HD13 -0.03 0.03 -0.37 -0.04 0.93 0.53 3h50A1 LEU 90 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 3h50A1 LYS 91 H -0.01 0.58 0.17 -0.55 8.42 8.60 3h50A1 LYS 91 HA -0.00 0.13 0.60 -0.75 4.32 4.30 3h50A1 LYS 91 HB2 -0.00 -0.14 0.13 -0.04 1.87 1.82 3h50A1 LYS 91 HB3 0.00 0.00 -0.02 -0.04 1.79 1.74 3h50A1 LYS 91 HG2 -0.00 0.12 -0.14 -0.04 1.46 1.40 3h50A1 LYS 91 HG3 -0.00 0.01 -0.31 -0.04 1.46 1.11 3h50A1 LYS 91 HD2 0.00 -0.10 -0.08 -0.04 1.69 1.48 3h50A1 LYS 91 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3h50A1 LYS 91 HE2 0.00 0.19 0.01 -0.04 2.99 3.15 3h50A1 LYS 91 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 3h50A1 THR 92 H 0.00 0.32 0.28 -0.55 8.28 8.33 3h50A1 THR 92 HA 0.01 0.22 1.20 -0.75 4.39 5.06 3h50A1 THR 92 HB 0.03 0.05 -0.05 -0.04 4.32 4.31 3h50A1 THR 92 HG23 0.00 0.00 -0.37 -0.04 1.22 0.82 3h50A1 VAL 93 H 0.11 0.57 0.39 -0.55 8.24 8.76 3h50A1 VAL 93 HA -0.11 0.23 0.91 -0.75 4.13 4.40 3h50A1 VAL 93 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 3h50A1 VAL 93 HG13 0.27 0.01 0.00 -0.04 0.97 1.20 3h50A1 VAL 93 HG23 -0.35 0.01 -0.03 -0.04 0.95 0.53 3h50A1 ASN 94 H -0.38 0.46 0.37 -0.55 8.53 8.43 3h50A1 ASN 94 HA -0.12 0.37 1.03 -0.75 4.76 5.29 3h50A1 ASN 94 HB2 -0.03 0.00 0.05 -0.04 2.88 2.86 3h50A1 ASN 94 HB3 -0.36 0.00 -0.14 -0.04 2.79 2.26 3h50A1 ASN 94 HD21 0.05 0.00 -0.35 -0.04 7.03 6.69 3h50A1 ASN 94 HD22 -0.02 0.14 -0.23 -0.04 7.74 7.59 3h50A1 PHE 95 H 0.05 0.59 0.34 -0.55 8.34 8.77 3h50A1 PHE 95 HA -0.01 0.28 1.09 -0.75 4.62 5.23 3h50A1 PHE 95 HB2 -0.01 -0.05 0.17 -0.04 3.15 3.22 3h50A1 PHE 95 HB3 -0.06 0.02 -0.01 -0.04 3.06 2.96 3h50A1 PHE 95 HD2 -0.00 0.08 -0.08 -0.04 7.28 7.24 3h50A1 PHE 95 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.18 3h50A1 PHE 95 HZ -0.07 -0.01 -0.10 -0.04 7.32 7.10 3h50A1 TYR 96 H 0.29 0.78 0.34 -0.55 8.29 9.15 3h50A1 TYR 96 HA 0.22 0.40 1.05 -0.75 4.56 5.48 3h50A1 TYR 96 HB2 0.13 -0.17 0.11 -0.04 3.06 3.09 3h50A1 TYR 96 HB3 0.08 0.17 -0.04 -0.04 2.98 3.14 3h50A1 TYR 96 HD2 0.03 0.16 -0.17 -0.04 7.15 7.12 3h50A1 TYR 96 HE2 0.02 0.01 -0.18 -0.04 6.85 6.66 3h50A1 HIS 97 H 0.32 0.55 0.24 -0.55 8.41 8.98 3h50A1 HIS 97 HA 0.14 0.18 0.94 -0.75 4.63 5.13 3h50A1 HIS 97 HB2 0.14 -0.03 -0.15 -0.04 3.26 3.18 3h50A1 HIS 97 HB3 0.25 -0.06 0.13 -0.04 3.20 3.48 3h50A1 HIS 97 HD2 0.07 0.35 0.18 -0.04 6.97 7.53 3h50A1 HIS 97 HE1 0.08 -0.05 -0.02 -0.04 7.75 7.72 3h50A1 PRO 98 HA 0.12 0.43 0.47 -0.51 4.44 4.95 3h50A1 PRO 98 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 3h50A1 PRO 98 HB3 -0.01 -0.02 0.19 -0.04 2.02 2.14 3h50A1 PRO 98 HG2 -0.03 0.07 0.06 -0.04 2.03 2.10 3h50A1 PRO 98 HG3 -0.06 -0.04 0.15 -0.04 2.03 2.03 3h50A1 PRO 98 HD2 -0.10 0.31 0.81 -0.04 3.68 4.66 3h50A1 PRO 98 HD3 -0.32 0.01 0.13 -0.04 3.65 3.43 3h50A1 PRO 99 HA 0.15 0.06 0.28 -0.51 4.44 4.41 3h50A1 PRO 99 HB2 0.04 0.00 -0.10 -0.04 2.28 2.18 3h50A1 PRO 99 HB3 0.08 0.04 -0.01 -0.04 2.02 2.08 3h50A1 PRO 99 HG2 0.07 -0.00 -0.02 -0.04 2.03 2.03 3h50A1 PRO 99 HG3 0.11 0.01 -0.24 -0.04 2.03 1.87 3h50A1 PRO 99 HD2 0.05 0.08 0.12 -0.04 3.68 3.89 3h50A1 PRO 99 HD3 0.10 0.22 0.15 -0.04 3.65 4.09 3h50A1 ALA 100 H -0.07 0.10 0.10 -0.55 8.40 7.98 3h50A1 ALA 100 HA -0.24 0.11 0.65 -0.75 4.34 4.11 3h50A1 ALA 100 HB3 -0.67 0.04 -0.08 -0.04 1.41 0.67 3h50A1 TYR 101 H -0.04 0.15 0.03 -0.55 8.29 7.88 3h50A1 TYR 101 HA -0.06 0.17 0.88 -0.75 4.56 4.80 3h50A1 TYR 101 HB2 -0.06 -0.03 -0.08 -0.04 3.06 2.85 3h50A1 TYR 101 HB3 0.02 0.03 -0.17 -0.04 2.98 2.81 3h50A1 TYR 101 HD2 -0.30 -0.05 -0.48 -0.04 7.15 6.28 3h50A1 TYR 101 HE2 -0.68 0.02 -0.15 -0.04 6.85 6.00 3h50A1 ASP 102 H 0.09 0.66 0.15 -0.55 8.40 8.76 3h50A1 ASP 102 HA 0.04 0.17 0.62 -0.75 4.63 4.71 3h50A1 ASP 102 HB2 0.03 -0.07 0.17 -0.04 2.71 2.80 3h50A1 ASP 102 HB3 0.02 0.08 0.00 -0.04 2.70 2.76 3h50A1 ALA 103 H 0.04 0.15 0.14 -0.55 8.40 8.19 3h50A1 ALA 103 HA 0.04 0.20 0.42 -0.75 4.34 4.24 3h50A1 ALA 103 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 3h50A1 GLN 104 H 0.04 -0.01 -0.22 -0.55 8.47 7.74 3h50A1 GLN 104 HA 0.03 0.23 0.79 -0.75 4.36 4.66 3h50A1 GLN 104 HB2 0.04 -0.08 -0.02 -0.04 2.15 2.04 3h50A1 GLN 104 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 3h50A1 GLN 104 HG2 0.02 0.07 -0.01 -0.04 2.40 2.44 3h50A1 GLN 104 HG3 0.02 -0.09 -0.02 -0.04 2.39 2.26 3h50A1 GLN 104 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 3h50A1 GLN 104 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 3h50A1 GLY 105 H 0.08 0.41 -0.41 -0.55 8.43 7.96 3h50A1 GLY 105 HA2 0.15 0.04 0.20 -0.51 4.01 3.89 3h50A1 GLY 105 HA3 0.12 0.10 0.45 -0.51 4.01 4.18 3h50A1 GLU 106 H 0.11 -0.11 -0.30 -0.55 8.60 7.75 3h50A1 GLU 106 HA 0.11 0.25 0.74 -0.75 4.29 4.63 3h50A1 GLU 106 HB2 0.04 -0.14 -0.05 -0.04 2.09 1.90 3h50A1 GLU 106 HB3 0.03 0.13 -0.01 -0.04 1.99 2.10 3h50A1 GLU 106 HG2 0.05 -0.04 -0.22 -0.04 2.34 2.09 3h50A1 GLU 106 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.25 3h50A1 PRO 107 HA -0.42 0.20 0.61 -0.51 4.44 4.31 3h50A1 PRO 107 HB2 -0.08 -0.01 -0.10 -0.04 2.28 2.05 3h50A1 PRO 107 HB3 -0.19 0.11 -0.14 -0.04 2.02 1.76 3h50A1 PRO 107 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 3h50A1 PRO 107 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 3h50A1 PRO 107 HD2 0.02 0.05 0.17 -0.04 3.68 3.88 3h50A1 PRO 107 HD3 0.09 0.20 0.20 -0.04 3.65 4.11 3h50A1 LEU 108 H -0.24 0.40 0.08 -0.55 8.37 8.07 3h50A1 LEU 108 HA -0.05 0.12 0.56 -0.75 4.35 4.23 3h50A1 LEU 108 HB2 -0.13 -0.02 -0.19 -0.04 1.64 1.26 3h50A1 LEU 108 HB3 -0.05 -0.00 -0.01 -0.04 1.64 1.53 3h50A1 LEU 108 HG -0.06 -0.10 -0.52 -0.04 1.64 0.91 3h50A1 LEU 108 HD13 -0.03 0.02 -0.36 -0.04 0.93 0.52 3h50A1 LEU 108 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 3h50A1 PRO 109 HA -0.03 0.10 0.45 -0.51 4.44 4.45 3h50A1 PRO 109 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 3h50A1 PRO 109 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 3h50A1 PRO 109 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 3h50A1 PRO 109 HG3 -0.02 0.06 0.07 -0.04 2.03 2.11 3h50A1 PRO 109 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 3h50A1 PRO 109 HD3 -0.02 0.15 0.14 -0.04 3.65 3.87 3h50A1 ALA 110 H -0.04 0.11 -0.25 -0.55 8.40 7.67 3h50A1 ALA 110 HA -0.01 0.06 0.31 -0.75 4.34 3.95 3h50A1 ALA 110 HB3 -0.03 0.06 -0.14 -0.04 1.41 1.26 3h50A1 GLY 111 H -0.13 0.16 -0.36 -0.55 8.43 7.54 3h50A1 GLY 111 HA2 -0.10 0.02 0.62 -0.51 4.01 4.05 3h50A1 GLY 111 HA3 -0.37 0.13 0.39 -0.51 4.01 3.65 3h50A1 GLU 112 H -0.03 0.32 -0.26 -0.55 8.60 8.09 3h50A1 GLU 112 HA -0.00 0.03 0.57 -0.75 4.29 4.13 3h50A1 GLU 112 HB2 -0.02 0.14 0.10 -0.04 2.09 2.28 3h50A1 GLU 112 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 3h50A1 GLU 112 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.20 3h50A1 GLU 112 HG3 -0.04 0.16 -0.19 -0.04 2.34 2.23 3h50A1 GLY 113 H -0.02 0.01 0.13 -0.55 8.43 8.01 3h50A1 GLY 113 HA2 -0.03 0.27 0.24 -0.51 4.01 3.98 3h50A1 GLY 113 HA3 -0.03 0.01 0.26 -0.51 4.01 3.74