============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 15 1.000 16.488 34.097 57.600 -99.200 -91.000 PHE 29 1.000 13.613 43.521 47.889 -99.200 -91.000 HIS 35 0.900 25.989 30.539 58.516 -99.200 -91.000 HIS 46 0.900 21.111 29.629 59.061 -99.200 -91.000 TRP 48 1.040 15.256 35.645 52.348 -99.200 -91.000 TRP6 48 1.020 14.007 36.230 50.428 -99.200 -91.000 TYR 72 0.840 18.026 20.024 54.740 -99.200 -91.000 PHE 97 1.000 11.402 38.791 44.957 -99.200 -91.000 HIS 107 0.900 -1.660 38.483 54.993 -99.200 -91.000 TYR 108 0.840 3.296 37.568 48.370 -99.200 -91.000 PHE 110 1.000 12.113 37.299 55.920 -99.200 -91.000 PHE 111 1.000 9.499 29.752 53.900 -99.200 -91.000 PHE 114 1.000 19.904 22.414 58.733 -99.200 -91.000 HIS 117 0.900 18.301 25.999 60.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i53A1 ALA 1 HA 0.00 -0.11 0.24 -0.75 4.34 3.72 1i53A1 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 1i53A1 GLN 2 H 0.01 0.25 0.17 -0.55 8.47 8.35 1i53A1 GLN 2 HA -0.02 0.03 0.46 -0.75 4.36 4.07 1i53A1 GLN 2 HB2 -0.01 0.26 -0.04 -0.04 2.15 2.32 1i53A1 GLN 2 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 1i53A1 GLN 2 HG2 -0.06 -0.36 0.18 -0.04 2.40 2.12 1i53A1 GLN 2 HG3 -0.06 -0.03 0.18 -0.04 2.39 2.44 1i53A1 GLN 2 HE21 -0.05 -0.10 0.05 -0.04 6.97 6.82 1i53A1 GLN 2 HE22 -0.10 -0.13 -0.04 -0.04 7.69 7.38 1i53A1 CYS 3 H -0.08 0.16 0.16 -0.55 8.50 8.19 1i53A1 CYS 3 HA 0.13 0.18 0.84 -0.75 4.58 4.99 1i53A1 CYS 3 HB2 -0.09 -0.03 0.13 -0.04 2.97 2.94 1i53A1 CYS 3 HB3 -0.05 0.26 0.41 -0.04 2.97 3.55 1i53A1 SER 4 H -0.19 0.22 0.16 -0.55 8.46 8.10 1i53A1 SER 4 HA -0.98 0.25 0.82 -0.75 4.49 3.82 1i53A1 SER 4 HB2 -0.33 0.06 0.11 -0.04 3.95 3.75 1i53A1 SER 4 HB3 -0.32 0.01 -0.09 -0.04 3.93 3.49 1i53A1 VAL 5 H -0.47 0.57 0.36 -0.55 8.24 8.16 1i53A1 VAL 5 HA -0.14 0.12 0.65 -0.75 4.13 4.01 1i53A1 VAL 5 HB 0.06 0.06 -0.12 -0.04 2.12 2.09 1i53A1 VAL 5 HG13 -0.23 -0.01 -0.13 -0.04 0.97 0.55 1i53A1 VAL 5 HG23 -0.08 0.03 -0.05 -0.04 0.95 0.81 1i53A1 ASP 6 H -0.12 0.19 0.15 -0.55 8.40 8.09 1i53A1 ASP 6 HA -0.16 0.20 0.99 -0.75 4.63 4.91 1i53A1 ASP 6 HB2 -0.07 -0.02 0.14 -0.04 2.71 2.71 1i53A1 ASP 6 HB3 -0.07 0.07 0.02 -0.04 2.70 2.67 1i53A1 ILE 7 H -0.15 0.85 0.33 -0.55 8.25 8.73 1i53A1 ILE 7 HA -0.07 0.14 0.92 -0.75 4.18 4.42 1i53A1 ILE 7 HB -0.31 0.01 -0.24 -0.04 1.89 1.31 1i53A1 ILE 7 HG12 0.00 -0.16 0.09 -0.04 1.49 1.39 1i53A1 ILE 7 HG13 -0.30 0.02 -0.10 -0.04 1.21 0.79 1i53A1 ILE 7 HG23 -0.35 -0.01 -0.21 -0.04 0.93 0.32 1i53A1 ILE 7 HD13 0.02 -0.01 -0.32 -0.04 0.88 0.53 1i53A1 GLN 8 H 0.05 0.09 0.22 -0.55 8.47 8.28 1i53A1 GLN 8 HA 0.06 0.33 1.08 -0.75 4.36 5.08 1i53A1 GLN 8 HB2 0.04 -0.06 0.05 -0.04 2.15 2.14 1i53A1 GLN 8 HB3 0.03 0.04 -0.07 -0.04 2.02 1.98 1i53A1 GLN 8 HG2 0.03 0.05 -0.13 -0.04 2.40 2.31 1i53A1 GLN 8 HG3 0.01 -0.06 -0.33 -0.04 2.39 1.96 1i53A1 GLN 8 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1i53A1 GLN 8 HE22 0.00 0.00 -0.11 -0.04 7.69 7.54 1i53A1 GLY 9 H 0.03 0.67 0.38 -0.55 8.43 8.96 1i53A1 GLY 9 HA2 -0.16 0.36 1.01 -0.51 4.01 4.71 1i53A1 GLY 9 HA3 -0.28 0.01 0.29 -0.51 4.01 3.52 1i53A1 ASN 10 H -0.19 0.45 0.20 -0.55 8.53 8.45 1i53A1 ASN 10 HA -0.08 0.21 0.96 -0.75 4.76 5.09 1i53A1 ASN 10 HB2 0.01 -0.14 0.13 -0.04 2.88 2.85 1i53A1 ASN 10 HB3 -0.01 0.09 -0.09 -0.04 2.79 2.74 1i53A1 ASN 10 HD21 -0.02 0.08 -0.11 -0.04 7.03 6.94 1i53A1 ASN 10 HD22 -0.00 0.04 -0.09 -0.04 7.74 7.64 1i53A1 ASP 11 H 0.06 0.17 0.14 -0.55 8.40 8.23 1i53A1 ASP 11 HA 0.10 0.19 0.54 -0.75 4.63 4.70 1i53A1 ASP 11 HB2 0.04 0.04 0.11 -0.04 2.71 2.86 1i53A1 ASP 11 HB3 0.03 0.10 0.13 -0.04 2.70 2.91 1i53A1 GLN 12 H -0.01 -0.01 -0.36 -0.55 8.47 7.54 1i53A1 GLN 12 HA -0.03 0.25 0.78 -0.75 4.36 4.60 1i53A1 GLN 12 HB2 -0.02 -0.06 0.00 -0.04 2.15 2.03 1i53A1 GLN 12 HB3 -0.03 0.08 0.12 -0.04 2.02 2.14 1i53A1 GLN 12 HG2 -0.00 -0.09 -0.11 -0.04 2.40 2.15 1i53A1 GLN 12 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.35 1i53A1 GLN 12 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1i53A1 GLN 12 HE22 -0.02 0.00 0.02 -0.04 7.69 7.65 1i53A1 MET 13 H -0.07 0.25 -0.46 -0.55 8.47 7.65 1i53A1 MET 13 HA -0.25 0.08 0.23 -0.75 4.52 3.83 1i53A1 MET 13 HB2 -0.23 -0.01 -0.25 -0.04 2.15 1.62 1i53A1 MET 13 HB3 -0.18 0.11 0.11 -0.04 2.03 2.02 1i53A1 MET 13 HG2 -0.45 -0.03 0.13 -0.04 2.63 2.23 1i53A1 MET 13 HG3 -1.32 0.03 0.01 -0.04 2.56 1.23 1i53A1 MET 13 HE3 -0.07 0.02 0.09 -0.04 2.10 2.11 1i53A1 GLN 14 H -0.20 -0.03 -0.13 -0.55 8.47 7.56 1i53A1 GLN 14 HA -0.15 0.24 0.87 -0.75 4.36 4.57 1i53A1 GLN 14 HB2 -0.05 -0.16 -0.12 -0.04 2.15 1.79 1i53A1 GLN 14 HB3 -0.01 0.16 0.02 -0.04 2.02 2.14 1i53A1 GLN 14 HG2 -0.04 0.09 -0.15 -0.04 2.40 2.26 1i53A1 GLN 14 HG3 -0.07 0.14 -0.60 -0.04 2.39 1.82 1i53A1 GLN 14 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.83 1i53A1 GLN 14 HE22 -0.02 0.10 -0.04 -0.04 7.69 7.69 1i53A1 PHE 15 H 0.08 0.23 0.18 -0.55 8.34 8.28 1i53A1 PHE 15 HA -0.03 0.28 0.87 -0.75 4.62 4.99 1i53A1 PHE 15 HB2 0.15 0.09 0.14 -0.04 3.15 3.49 1i53A1 PHE 15 HB3 0.19 -0.06 0.10 -0.04 3.06 3.25 1i53A1 PHE 15 HD2 0.14 0.07 -0.16 -0.04 7.28 7.29 1i53A1 PHE 15 HE2 0.19 -0.00 -0.30 -0.04 7.38 7.23 1i53A1 PHE 15 HZ 0.22 0.21 -0.16 -0.04 7.32 7.54 1i53A1 ASN 16 H 0.18 0.21 0.26 -0.55 8.53 8.64 1i53A1 ASN 16 HA 0.09 0.19 0.74 -0.75 4.76 5.03 1i53A1 ASN 16 HB2 0.04 0.02 0.20 -0.04 2.88 3.09 1i53A1 ASN 16 HB3 0.05 -0.00 0.04 -0.04 2.79 2.84 1i53A1 ASN 16 HD21 0.00 0.04 -0.04 -0.04 7.03 7.00 1i53A1 ASN 16 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 1i53A1 THR 17 H 0.22 0.23 -0.45 -0.55 8.28 7.73 1i53A1 THR 17 HA 0.11 0.11 0.52 -0.75 4.39 4.38 1i53A1 THR 17 HB 0.05 -0.05 -0.11 -0.04 4.32 4.17 1i53A1 THR 17 HG23 0.11 -0.13 0.03 -0.04 1.22 1.19 1i53A1 ASN 18 H 0.16 0.15 0.14 -0.55 8.53 8.44 1i53A1 ASN 18 HA 0.27 0.28 0.88 -0.75 4.76 5.43 1i53A1 ASN 18 HB2 0.09 -0.04 0.11 -0.04 2.88 3.00 1i53A1 ASN 18 HB3 0.05 -0.00 0.31 -0.04 2.79 3.11 1i53A1 ASN 18 HD21 0.10 0.08 -0.10 -0.04 7.03 7.07 1i53A1 ASN 18 HD22 0.12 -0.21 -0.30 -0.04 7.74 7.32 1i53A1 ALA 19 H 0.24 0.11 -0.01 -0.55 8.40 8.20 1i53A1 ALA 19 HA 0.29 0.23 0.78 -0.75 4.34 4.89 1i53A1 ALA 19 HB3 0.11 0.02 -0.01 -0.04 1.41 1.48 1i53A1 ILE 20 H 0.31 0.88 0.34 -0.55 8.25 9.23 1i53A1 ILE 20 HA 0.07 0.15 0.91 -0.75 4.18 4.56 1i53A1 ILE 20 HB 0.14 -0.01 0.02 -0.04 1.89 2.00 1i53A1 ILE 20 HG12 -0.10 0.04 -0.16 -0.04 1.49 1.23 1i53A1 ILE 20 HG13 -0.14 -0.09 -0.42 -0.04 1.21 0.52 1i53A1 ILE 20 HG23 0.04 -0.00 -0.29 -0.04 0.93 0.64 1i53A1 ILE 20 HD13 -0.44 -0.00 -0.24 -0.04 0.88 0.16 1i53A1 THR 21 H 0.03 0.23 0.15 -0.55 8.28 8.14 1i53A1 THR 21 HA -0.01 0.20 0.99 -0.75 4.39 4.82 1i53A1 THR 21 HB 0.02 0.02 0.05 -0.04 4.32 4.37 1i53A1 THR 21 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.06 1i53A1 VAL 22 H -0.10 0.61 0.26 -0.55 8.24 8.46 1i53A1 VAL 22 HA -0.30 0.15 0.86 -0.75 4.13 4.08 1i53A1 VAL 22 HB -0.22 -0.01 -0.07 -0.04 2.12 1.78 1i53A1 VAL 22 HG13 -0.26 0.04 -0.23 -0.04 0.97 0.48 1i53A1 VAL 22 HG23 -1.14 -0.01 -0.35 -0.04 0.95 -0.59 1i53A1 ASP 23 H 0.01 0.22 0.09 -0.55 8.40 8.17 1i53A1 ASP 23 HA -0.00 0.04 0.45 -0.75 4.63 4.36 1i53A1 ASP 23 HB2 0.03 0.11 0.18 -0.04 2.71 2.98 1i53A1 ASP 23 HB3 0.02 -0.02 0.18 -0.04 2.70 2.84 1i53A1 LYS 24 H -0.00 0.22 0.15 -0.55 8.42 8.23 1i53A1 LYS 24 HA -0.01 0.15 0.35 -0.75 4.32 4.06 1i53A1 LYS 24 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 1i53A1 LYS 24 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 1i53A1 LYS 24 HG2 0.00 0.17 0.13 -0.04 1.46 1.72 1i53A1 LYS 24 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 1i53A1 LYS 24 HD2 0.01 0.02 0.11 -0.04 1.69 1.78 1i53A1 LYS 24 HD3 0.01 -0.06 0.05 -0.04 1.68 1.64 1i53A1 LYS 24 HE2 0.01 -0.04 0.07 -0.04 2.99 2.99 1i53A1 LYS 24 HE3 0.01 0.15 0.14 -0.04 2.99 3.25 1i53A1 SER 25 H 0.00 -0.04 -0.40 -0.55 8.46 7.47 1i53A1 SER 25 HA 0.00 0.10 0.40 -0.75 4.49 4.24 1i53A1 SER 25 HB2 0.00 -0.07 0.03 -0.04 3.95 3.88 1i53A1 SER 25 HB3 0.00 0.00 -0.12 -0.04 3.93 3.78 1i53A1 CYS 26 H 0.01 0.31 -0.34 -0.55 8.50 7.93 1i53A1 CYS 26 HA -0.00 -0.05 0.48 -0.75 4.58 4.25 1i53A1 CYS 26 HB2 0.03 0.15 0.07 -0.04 2.97 3.19 1i53A1 CYS 26 HB3 0.03 0.19 0.03 -0.04 2.97 3.18 1i53A1 LYS 27 H -0.02 0.10 0.25 -0.55 8.42 8.20 1i53A1 LYS 27 HA -0.01 0.13 0.57 -0.75 4.32 4.26 1i53A1 LYS 27 HB2 -0.02 -0.04 0.19 -0.04 1.87 1.96 1i53A1 LYS 27 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 1i53A1 LYS 27 HG2 -0.01 0.11 0.06 -0.04 1.46 1.58 1i53A1 LYS 27 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1i53A1 LYS 27 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 1i53A1 LYS 27 HD3 -0.00 0.02 0.09 -0.04 1.68 1.75 1i53A1 LYS 27 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1i53A1 LYS 27 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1i53A1 GLN 28 H -0.05 0.14 0.07 -0.55 8.47 8.10 1i53A1 GLN 28 HA -0.12 0.13 0.92 -0.75 4.36 4.53 1i53A1 GLN 28 HB2 -0.08 -0.05 -0.03 -0.04 2.15 1.94 1i53A1 GLN 28 HB3 -0.12 0.05 -0.01 -0.04 2.02 1.90 1i53A1 GLN 28 HG2 -0.04 0.04 -0.11 -0.04 2.40 2.25 1i53A1 GLN 28 HG3 -0.04 -0.10 -0.40 -0.04 2.39 1.81 1i53A1 GLN 28 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.83 1i53A1 GLN 28 HE22 -0.01 -0.01 -0.14 -0.04 7.69 7.49 1i53A1 PHE 29 H -0.41 0.57 0.30 -0.55 8.34 8.24 1i53A1 PHE 29 HA -0.26 0.36 1.00 -0.75 4.62 4.96 1i53A1 PHE 29 HB2 -0.38 0.01 -0.23 -0.04 3.15 2.51 1i53A1 PHE 29 HB3 -1.11 -0.04 -0.07 -0.04 3.06 1.80 1i53A1 PHE 29 HD2 -0.10 -0.02 -0.20 -0.04 7.28 6.91 1i53A1 PHE 29 HE2 -0.11 -0.02 -0.22 -0.04 7.38 6.99 1i53A1 PHE 29 HZ -0.10 0.00 -0.25 -0.04 7.32 6.93 1i53A1 THR 30 H -0.91 0.58 0.39 -0.55 8.28 7.79 1i53A1 THR 30 HA -0.29 0.34 1.28 -0.75 4.39 4.96 1i53A1 THR 30 HB -0.36 -0.04 0.15 -0.04 4.32 4.03 1i53A1 THR 30 HG23 -0.20 -0.01 -0.25 -0.04 1.22 0.71 1i53A1 VAL 31 H -0.28 0.72 0.36 -0.55 8.24 8.49 1i53A1 VAL 31 HA -0.52 0.22 1.04 -0.75 4.13 4.12 1i53A1 VAL 31 HB -0.80 -0.01 0.09 -0.04 2.12 1.35 1i53A1 VAL 31 HG13 -1.38 -0.01 -0.24 -0.04 0.97 -0.70 1i53A1 VAL 31 HG23 -1.08 0.00 -0.24 -0.04 0.95 -0.40 1i53A1 ASN 32 H -0.31 0.73 0.34 -0.55 8.53 8.74 1i53A1 ASN 32 HA -0.15 0.16 1.03 -0.75 4.76 5.05 1i53A1 ASN 32 HB2 -0.15 -0.06 0.23 -0.04 2.88 2.86 1i53A1 ASN 32 HB3 -0.10 0.04 0.03 -0.04 2.79 2.71 1i53A1 ASN 32 HD21 -0.18 -0.01 -0.13 -0.04 7.03 6.67 1i53A1 ASN 32 HD22 -0.17 -0.02 -0.16 -0.04 7.74 7.35 1i53A1 LEU 33 H -0.09 0.58 0.30 -0.55 8.37 8.62 1i53A1 LEU 33 HA -0.06 0.28 0.93 -0.75 4.35 4.76 1i53A1 LEU 33 HB2 -0.01 -0.08 -0.06 -0.04 1.64 1.44 1i53A1 LEU 33 HB3 0.06 0.06 0.10 -0.04 1.64 1.83 1i53A1 LEU 33 HG 0.16 0.04 -0.39 -0.04 1.64 1.41 1i53A1 LEU 33 HD13 0.25 0.01 -0.21 -0.04 0.93 0.93 1i53A1 LEU 33 HD23 0.30 -0.01 -0.35 -0.04 0.89 0.79 1i53A1 SER 34 H 0.05 0.50 0.45 -0.55 8.46 8.92 1i53A1 SER 34 HA 0.09 0.25 0.90 -0.75 4.49 4.98 1i53A1 SER 34 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 1i53A1 SER 34 HB3 0.02 -0.01 -0.15 -0.04 3.93 3.75 1i53A1 HIS 35 H 0.17 0.54 0.14 -0.55 8.41 8.71 1i53A1 HIS 35 HA 0.12 0.36 1.02 -0.75 4.63 5.39 1i53A1 HIS 35 HB2 0.12 0.01 -0.20 -0.04 3.26 3.15 1i53A1 HIS 35 HB3 0.06 0.01 0.04 -0.04 3.20 3.27 1i53A1 HIS 35 HD2 -0.00 0.12 -0.13 -0.04 6.97 6.92 1i53A1 HIS 35 HE1 0.02 -0.23 -0.15 -0.04 7.75 7.35 1i53A1 PRO 36 HA 0.10 0.15 0.58 -0.51 4.44 4.76 1i53A1 PRO 36 HB2 0.06 0.02 0.12 -0.04 2.28 2.43 1i53A1 PRO 36 HB3 0.06 0.03 0.05 -0.04 2.02 2.11 1i53A1 PRO 36 HG2 0.06 -0.05 -0.13 -0.04 2.03 1.87 1i53A1 PRO 36 HG3 0.04 0.02 -0.07 -0.04 2.03 1.98 1i53A1 PRO 36 HD2 0.03 0.40 0.09 -0.04 3.68 4.16 1i53A1 PRO 36 HD3 0.07 0.09 -0.16 -0.04 3.65 3.61 1i53A1 GLY 37 H 0.66 0.08 -0.56 -0.55 8.43 8.07 1i53A1 GLY 37 HA2 0.12 0.11 0.60 -0.51 4.01 4.33 1i53A1 GLY 37 HA3 0.30 -0.04 0.32 -0.51 4.01 4.09 1i53A1 ASN 38 H 0.04 0.05 0.21 -0.55 8.53 8.28 1i53A1 ASN 38 HA -0.02 0.24 0.84 -0.75 4.76 5.06 1i53A1 ASN 38 HB2 0.01 -0.03 0.07 -0.04 2.88 2.89 1i53A1 ASN 38 HB3 -0.00 0.02 0.12 -0.04 2.79 2.88 1i53A1 ASN 38 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 1i53A1 ASN 38 HD22 0.02 -0.03 0.01 -0.04 7.74 7.69 1i53A1 LEU 39 H -0.00 -0.08 0.08 -0.55 8.37 7.83 1i53A1 LEU 39 HA -0.03 0.19 0.63 -0.75 4.35 4.38 1i53A1 LEU 39 HB2 0.02 -0.10 0.15 -0.04 1.64 1.66 1i53A1 LEU 39 HB3 -0.04 0.09 -0.06 -0.04 1.64 1.59 1i53A1 LEU 39 HG -0.01 0.04 0.02 -0.04 1.64 1.64 1i53A1 LEU 39 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1i53A1 LEU 39 HD23 0.00 -0.00 0.05 -0.04 0.89 0.90 1i53A1 PRO 40 HA -0.07 0.10 0.48 -0.51 4.44 4.44 1i53A1 PRO 40 HB2 0.00 -0.10 -0.02 -0.04 2.28 2.12 1i53A1 PRO 40 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 1i53A1 PRO 40 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 1i53A1 PRO 40 HG3 -0.02 0.14 0.10 -0.04 2.03 2.20 1i53A1 PRO 40 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 1i53A1 PRO 40 HD3 -0.02 0.22 0.30 -0.04 3.65 4.10 1i53A1 LYS 41 H -0.03 0.20 0.13 -0.55 8.42 8.17 1i53A1 LYS 41 HA -0.02 0.16 0.18 -0.75 4.32 3.89 1i53A1 LYS 41 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.78 1i53A1 LYS 41 HB3 0.04 -0.00 0.02 -0.04 1.79 1.81 1i53A1 LYS 41 HG2 0.13 0.01 -0.27 -0.04 1.46 1.28 1i53A1 LYS 41 HG3 0.12 0.01 -0.27 -0.04 1.46 1.27 1i53A1 LYS 41 HD2 0.08 0.08 -0.19 -0.04 1.69 1.62 1i53A1 LYS 41 HD3 0.06 -0.02 -0.18 -0.04 1.68 1.49 1i53A1 LYS 41 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.85 1i53A1 LYS 41 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1i53A1 ASN 42 H 0.06 0.05 -0.25 -0.55 8.53 7.84 1i53A1 ASN 42 HA 0.29 0.16 0.52 -0.75 4.76 4.97 1i53A1 ASN 42 HB2 0.11 0.05 0.10 -0.04 2.88 3.10 1i53A1 ASN 42 HB3 0.08 -0.01 0.04 -0.04 2.79 2.86 1i53A1 ASN 42 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 1i53A1 ASN 42 HD22 0.05 0.02 -0.03 -0.04 7.74 7.74 1i53A1 VAL 43 H 0.03 0.22 -0.38 -0.55 8.24 7.55 1i53A1 VAL 43 HA 0.18 0.27 1.03 -0.75 4.13 4.86 1i53A1 VAL 43 HB 0.03 0.03 0.06 -0.04 2.12 2.19 1i53A1 VAL 43 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1i53A1 VAL 43 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1i53A1 MET 44 H -0.17 0.36 -0.06 -0.55 8.47 8.05 1i53A1 MET 44 HA -0.38 0.18 0.58 -0.75 4.52 4.14 1i53A1 MET 44 HB2 -0.08 0.03 -0.22 -0.04 2.15 1.85 1i53A1 MET 44 HB3 -0.06 -0.08 -0.02 -0.04 2.03 1.83 1i53A1 MET 44 HG2 0.02 -0.14 0.12 -0.04 2.63 2.58 1i53A1 MET 44 HG3 -0.11 0.03 0.05 -0.04 2.56 2.49 1i53A1 MET 44 HE3 -0.05 0.02 0.02 -0.04 2.10 2.05 1i53A1 GLY 45 H -0.81 0.17 -0.06 -0.55 8.43 7.19 1i53A1 GLY 45 HA2 -0.08 0.19 0.64 -0.51 4.01 4.24 1i53A1 GLY 45 HA3 0.06 0.09 0.34 -0.51 4.01 3.99 1i53A1 HIS 46 H 0.16 0.60 0.33 -0.55 8.41 8.95 1i53A1 HIS 46 HA 0.18 0.11 0.90 -0.75 4.63 5.06 1i53A1 HIS 46 HB2 0.11 -0.01 -0.04 -0.04 3.26 3.29 1i53A1 HIS 46 HB3 0.11 0.02 -0.03 -0.04 3.20 3.25 1i53A1 HIS 46 HD2 -0.71 0.05 -0.21 -0.04 6.97 6.05 1i53A1 HIS 46 HE1 -0.39 -0.07 -0.11 -0.04 7.75 7.14 1i53A1 ASN 47 H 0.33 0.19 0.21 -0.55 8.53 8.71 1i53A1 ASN 47 HA 0.27 0.28 0.53 -0.75 4.76 5.09 1i53A1 ASN 47 HB2 0.19 0.11 -0.15 -0.04 2.88 2.98 1i53A1 ASN 47 HB3 0.21 0.02 -0.35 -0.04 2.79 2.62 1i53A1 ASN 47 HD21 0.19 0.01 -0.14 -0.04 7.03 7.05 1i53A1 ASN 47 HD22 0.17 0.20 -0.14 -0.04 7.74 7.92 1i53A1 TRP 48 H 0.35 0.19 0.05 -0.55 7.97 8.01 1i53A1 TRP 48 HA 0.18 0.20 0.73 -0.75 4.62 4.99 1i53A1 TRP 48 HB2 0.04 0.00 -0.15 -0.04 3.23 3.08 1i53A1 TRP 48 HB3 0.00 -0.04 0.04 -0.04 3.23 3.19 1i53A1 TRP 48 HD1 -0.68 0.01 -0.18 -0.04 7.22 6.33 1i53A1 TRP 48 HE1 -1.33 -0.00 -0.23 -0.04 10.20 8.59 1i53A1 TRP 48 HE3 -0.03 -0.05 -0.35 -0.04 7.59 7.12 1i53A1 TRP 48 HZ2 -0.22 -0.01 -0.25 -0.04 7.44 6.91 1i53A1 TRP 48 HZ3 -0.03 -0.02 -0.31 -0.04 7.13 6.73 1i53A1 TRP 48 HH2 0.03 0.00 -0.26 -0.04 7.19 6.93 1i53A1 VAL 49 H -0.60 0.56 0.24 -0.55 8.24 7.88 1i53A1 VAL 49 HA -0.32 0.27 1.10 -0.75 4.13 4.43 1i53A1 VAL 49 HB -0.93 0.02 -0.02 -0.04 2.12 1.15 1i53A1 VAL 49 HG13 -0.23 0.00 -0.12 -0.04 0.97 0.58 1i53A1 VAL 49 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.65 1i53A1 LEU 50 H -0.41 0.68 0.35 -0.55 8.37 8.44 1i53A1 LEU 50 HA -0.54 0.34 1.15 -0.75 4.35 4.54 1i53A1 LEU 50 HB2 -0.80 -0.03 -0.16 -0.04 1.64 0.61 1i53A1 LEU 50 HB3 -0.36 -0.09 0.08 -0.04 1.64 1.22 1i53A1 LEU 50 HG -0.19 0.01 -0.27 -0.04 1.64 1.15 1i53A1 LEU 50 HD13 -0.05 0.06 -0.19 -0.04 0.93 0.71 1i53A1 LEU 50 HD23 -0.54 -0.01 -0.23 -0.04 0.89 0.08 1i53A1 SER 51 H 0.04 0.67 0.37 -0.55 8.46 9.00 1i53A1 SER 51 HA 0.07 0.13 0.68 -0.75 4.49 4.63 1i53A1 SER 51 HB2 0.11 0.04 0.12 -0.04 3.95 4.18 1i53A1 SER 51 HB3 0.15 0.00 -0.33 -0.04 3.93 3.71 1i53A1 THR 52 H 0.11 0.17 0.22 -0.55 8.28 8.24 1i53A1 THR 52 HA -0.06 0.26 0.74 -0.75 4.39 4.58 1i53A1 THR 52 HB -0.11 0.01 0.25 -0.04 4.32 4.43 1i53A1 THR 52 HG23 -0.01 0.05 0.11 -0.04 1.22 1.33 1i53A1 ALA 53 H -0.05 0.64 0.28 -0.55 8.40 8.72 1i53A1 ALA 53 HA -0.03 0.11 0.41 -0.75 4.34 4.07 1i53A1 ALA 53 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1i53A1 ALA 54 H -0.03 0.10 -0.13 -0.55 8.40 7.78 1i53A1 ALA 54 HA -0.04 0.12 0.39 -0.75 4.34 4.06 1i53A1 ALA 54 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1i53A1 ASP 55 H -0.01 0.17 -0.38 -0.55 8.40 7.63 1i53A1 ASP 55 HA -0.02 0.14 0.71 -0.75 4.63 4.71 1i53A1 ASP 55 HB2 0.04 0.00 0.12 -0.04 2.71 2.83 1i53A1 ASP 55 HB3 0.04 -0.02 0.04 -0.04 2.70 2.72 1i53A1 MET 56 H -0.08 0.35 -0.33 -0.55 8.47 7.87 1i53A1 MET 56 HA -0.25 0.04 0.23 -0.75 4.52 3.78 1i53A1 MET 56 HB2 -0.26 0.07 0.03 -0.04 2.15 1.95 1i53A1 MET 56 HB3 -0.27 0.04 0.08 -0.04 2.03 1.84 1i53A1 MET 56 HG2 -0.74 -0.05 -0.37 -0.04 2.63 1.43 1i53A1 MET 56 HG3 -2.41 -0.01 -0.14 -0.04 2.56 -0.04 1i53A1 MET 56 HE3 -0.27 0.02 -0.12 -0.04 2.10 1.69 1i53A1 GLN 57 H -0.15 0.24 -0.15 -0.55 8.47 7.86 1i53A1 GLN 57 HA -0.15 0.06 0.33 -0.75 4.36 3.84 1i53A1 GLN 57 HB2 -0.10 0.05 0.07 -0.04 2.15 2.13 1i53A1 GLN 57 HB3 -0.07 0.02 0.03 -0.04 2.02 1.96 1i53A1 GLN 57 HG2 -0.06 0.03 -0.04 -0.04 2.40 2.29 1i53A1 GLN 57 HG3 -0.06 -0.03 -0.14 -0.04 2.39 2.11 1i53A1 GLN 57 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1i53A1 GLN 57 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1i53A1 GLY 58 H -0.06 0.18 -0.36 -0.55 8.43 7.65 1i53A1 GLY 58 HA2 -0.02 0.03 0.37 -0.51 4.01 3.87 1i53A1 GLY 58 HA3 -0.02 0.07 0.27 -0.51 4.01 3.82 1i53A1 VAL 59 H -0.01 0.55 -0.08 -0.55 8.24 8.15 1i53A1 VAL 59 HA 0.06 -0.03 0.38 -0.75 4.13 3.78 1i53A1 VAL 59 HB 0.17 0.12 0.03 -0.04 2.12 2.41 1i53A1 VAL 59 HG13 0.21 -0.01 -0.15 -0.04 0.97 0.98 1i53A1 VAL 59 HG23 0.10 0.05 -0.11 -0.04 0.95 0.95 1i53A1 VAL 60 H -0.07 0.63 -0.18 -0.55 8.24 8.07 1i53A1 VAL 60 HA 0.06 0.08 0.37 -0.75 4.13 3.89 1i53A1 VAL 60 HB -0.12 0.07 0.10 -0.04 2.12 2.13 1i53A1 VAL 60 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1i53A1 VAL 60 HG23 -0.24 0.03 -0.09 -0.04 0.95 0.61 1i53A1 THR 61 H -0.03 0.67 -0.02 -0.55 8.28 8.34 1i53A1 THR 61 HA -0.02 0.01 0.42 -0.75 4.39 4.04 1i53A1 THR 61 HB -0.02 0.04 0.17 -0.04 4.32 4.47 1i53A1 THR 61 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1i53A1 ASP 62 H 0.01 0.66 -0.03 -0.55 8.40 8.49 1i53A1 ASP 62 HA 0.01 0.02 0.43 -0.75 4.63 4.34 1i53A1 ASP 62 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 1i53A1 ASP 62 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1i53A1 GLY 63 H 0.04 0.45 -0.43 -0.55 8.43 7.95 1i53A1 GLY 63 HA2 0.08 -0.19 -0.00 -0.51 4.01 3.39 1i53A1 GLY 63 HA3 0.09 0.32 0.25 -0.51 4.01 4.17 1i53A1 MET 64 H 0.02 0.56 -0.10 -0.55 8.47 8.40 1i53A1 MET 64 HA 0.08 0.01 0.36 -0.75 4.52 4.22 1i53A1 MET 64 HB2 -0.09 0.02 0.14 -0.04 2.15 2.17 1i53A1 MET 64 HB3 -0.03 0.11 0.15 -0.04 2.03 2.22 1i53A1 MET 64 HG2 -0.03 0.01 -0.17 -0.04 2.63 2.40 1i53A1 MET 64 HG3 -0.14 -0.04 0.10 -0.04 2.56 2.43 1i53A1 MET 64 HE3 -0.04 0.01 -0.00 -0.04 2.10 2.03 1i53A1 ALA 65 H 0.03 0.39 -0.33 -0.55 8.40 7.94 1i53A1 ALA 65 HA 0.02 0.00 0.40 -0.75 4.34 4.00 1i53A1 ALA 65 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1i53A1 SER 66 H 0.04 0.43 -0.39 -0.55 8.46 7.99 1i53A1 SER 66 HA -0.00 -0.00 0.43 -0.75 4.49 4.16 1i53A1 SER 66 HB2 0.03 0.09 -0.19 -0.04 3.95 3.84 1i53A1 SER 66 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.78 1i53A1 GLY 67 H 0.06 0.35 -0.42 -0.55 8.43 7.88 1i53A1 GLY 67 HA2 -0.09 0.11 0.32 -0.51 4.01 3.85 1i53A1 GLY 67 HA3 -0.13 0.07 0.42 -0.51 4.01 3.86 1i53A1 LEU 68 H -0.43 0.20 0.16 -0.55 8.37 7.74 1i53A1 LEU 68 HA -1.10 0.08 0.37 -0.75 4.35 2.94 1i53A1 LEU 68 HB2 -0.27 0.07 0.14 -0.04 1.64 1.54 1i53A1 LEU 68 HB3 -0.18 -0.02 0.15 -0.04 1.64 1.54 1i53A1 LEU 68 HG -0.09 0.01 -0.22 -0.04 1.64 1.30 1i53A1 LEU 68 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 1i53A1 LEU 68 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1i53A1 ASP 69 H -0.18 0.12 -0.11 -0.55 8.40 7.69 1i53A1 ASP 69 HA -0.08 0.05 0.37 -0.75 4.63 4.22 1i53A1 ASP 69 HB2 -0.05 0.02 0.09 -0.04 2.71 2.73 1i53A1 ASP 69 HB3 -0.07 -0.04 0.11 -0.04 2.70 2.66 1i53A1 LYS 70 H -0.17 0.32 -0.59 -0.55 8.42 7.43 1i53A1 LYS 70 HA -0.04 0.16 0.78 -0.75 4.32 4.46 1i53A1 LYS 70 HB2 -0.06 0.04 -0.10 -0.04 1.87 1.71 1i53A1 LYS 70 HB3 -0.02 0.13 0.17 -0.04 1.79 2.03 1i53A1 LYS 70 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.26 1i53A1 LYS 70 HG3 -0.03 0.00 0.04 -0.04 1.46 1.43 1i53A1 LYS 70 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.64 1i53A1 LYS 70 HD3 -0.03 0.06 -0.18 -0.04 1.68 1.49 1i53A1 LYS 70 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1i53A1 LYS 70 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1i53A1 ASP 71 H -0.13 0.52 -0.32 -0.55 8.40 7.92 1i53A1 ASP 71 HA -0.03 0.03 0.27 -0.75 4.63 4.14 1i53A1 ASP 71 HB2 0.03 0.21 -0.19 -0.04 2.71 2.72 1i53A1 ASP 71 HB3 0.08 -0.06 0.16 -0.04 2.70 2.84 1i53A1 TYR 72 H -0.29 0.42 -0.36 -0.55 8.29 7.51 1i53A1 TYR 72 HA -0.03 0.17 0.05 -0.75 4.56 3.99 1i53A1 TYR 72 HB2 0.01 -0.01 -0.45 -0.04 3.06 2.57 1i53A1 TYR 72 HB3 -0.04 0.13 -0.12 -0.04 2.98 2.92 1i53A1 TYR 72 HD2 -0.07 0.08 -0.18 -0.04 7.15 6.93 1i53A1 TYR 72 HE2 -0.30 0.05 0.01 -0.04 6.85 6.57 1i53A1 LEU 73 H 0.04 0.36 -0.38 -0.55 8.37 7.84 1i53A1 LEU 73 HA 0.08 0.05 0.75 -0.75 4.35 4.47 1i53A1 LEU 73 HB2 0.06 0.13 -0.13 -0.04 1.64 1.65 1i53A1 LEU 73 HB3 0.05 -0.01 -0.17 -0.04 1.64 1.47 1i53A1 LEU 73 HG 0.06 -0.07 -0.10 -0.04 1.64 1.49 1i53A1 LEU 73 HD13 0.09 0.01 0.05 -0.04 0.93 1.03 1i53A1 LEU 73 HD23 0.12 0.03 -0.35 -0.04 0.89 0.65 1i53A1 LYS 74 H 0.05 0.08 -0.04 -0.55 8.42 7.95 1i53A1 LYS 74 HA 0.02 0.12 0.42 -0.75 4.32 4.12 1i53A1 LYS 74 HB2 0.03 0.00 -0.06 -0.04 1.87 1.80 1i53A1 LYS 74 HB3 0.03 -0.11 0.02 -0.04 1.79 1.69 1i53A1 LYS 74 HG2 0.02 0.20 -0.28 -0.04 1.46 1.37 1i53A1 LYS 74 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 1i53A1 LYS 74 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.60 1i53A1 LYS 74 HD3 0.02 -0.11 -0.07 -0.04 1.68 1.48 1i53A1 LYS 74 HE2 0.01 0.11 -0.07 -0.04 2.99 3.00 1i53A1 LYS 74 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1i53A1 PRO 75 HA 0.02 0.02 0.45 -0.51 4.44 4.41 1i53A1 PRO 75 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1i53A1 PRO 75 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1i53A1 PRO 75 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1i53A1 PRO 75 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1i53A1 PRO 75 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1i53A1 PRO 75 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 1i53A1 ASP 76 H 0.02 0.12 0.13 -0.55 8.40 8.12 1i53A1 ASP 76 HA 0.02 0.04 0.29 -0.75 4.63 4.22 1i53A1 ASP 76 HB2 0.01 0.04 -0.24 -0.04 2.71 2.49 1i53A1 ASP 76 HB3 0.02 -0.02 0.18 -0.04 2.70 2.83 1i53A1 ASP 77 H 0.03 0.20 -0.16 -0.55 8.40 7.92 1i53A1 ASP 77 HA 0.02 0.07 0.48 -0.75 4.63 4.45 1i53A1 ASP 77 HB2 0.03 0.28 0.01 -0.04 2.71 2.99 1i53A1 ASP 77 HB3 0.03 -0.04 0.13 -0.04 2.70 2.78 1i53A1 SER 78 H 0.02 0.22 0.20 -0.55 8.46 8.36 1i53A1 SER 78 HA 0.02 0.15 0.32 -0.75 4.49 4.22 1i53A1 SER 78 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1i53A1 SER 78 HB3 0.02 0.07 0.12 -0.04 3.93 4.09 1i53A1 ARG 79 H 0.03 -0.01 -0.45 -0.55 8.46 7.47 1i53A1 ARG 79 HA 0.03 0.11 0.52 -0.75 4.34 4.25 1i53A1 ARG 79 HB2 0.04 0.01 -0.05 -0.04 1.90 1.86 1i53A1 ARG 79 HB3 0.05 -0.07 0.04 -0.04 1.80 1.78 1i53A1 ARG 79 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 1i53A1 ARG 79 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.56 1i53A1 ARG 79 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1i53A1 ARG 79 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 1i53A1 VAL 80 H 0.03 0.33 -0.29 -0.55 8.24 7.75 1i53A1 VAL 80 HA 0.00 0.14 0.72 -0.75 4.13 4.24 1i53A1 VAL 80 HB 0.02 0.13 0.11 -0.04 2.12 2.33 1i53A1 VAL 80 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 1i53A1 VAL 80 HG23 0.04 -0.04 -0.05 -0.04 0.95 0.86 1i53A1 ILE 81 H -0.07 0.59 0.37 -0.55 8.25 8.60 1i53A1 ILE 81 HA -0.04 0.12 0.47 -0.75 4.18 3.97 1i53A1 ILE 81 HB -0.23 -0.04 -0.08 -0.04 1.89 1.51 1i53A1 ILE 81 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.43 1i53A1 ILE 81 HG13 0.00 0.09 0.02 -0.04 1.21 1.28 1i53A1 ILE 81 HG23 -0.26 -0.02 -0.15 -0.04 0.93 0.46 1i53A1 ILE 81 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 1i53A1 ALA 82 H -0.13 0.28 0.13 -0.55 8.40 8.13 1i53A1 ALA 82 HA 0.04 0.15 0.55 -0.75 4.34 4.32 1i53A1 ALA 82 HB3 -0.02 0.00 -0.20 -0.04 1.41 1.16 1i53A1 GLN 83 H 0.12 0.27 0.13 -0.55 8.47 8.45 1i53A1 GLN 83 HA 0.12 0.29 0.93 -0.75 4.36 4.95 1i53A1 GLN 83 HB2 0.06 0.13 0.04 -0.04 2.15 2.33 1i53A1 GLN 83 HB3 0.01 -0.04 -0.27 -0.04 2.02 1.68 1i53A1 GLN 83 HG2 0.06 -0.09 0.01 -0.04 2.40 2.34 1i53A1 GLN 83 HG3 0.07 0.05 -0.21 -0.04 2.39 2.26 1i53A1 GLN 83 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 1i53A1 GLN 83 HE22 0.03 -0.01 -0.17 -0.04 7.69 7.50 1i53A1 THR 84 H 0.22 0.35 0.25 -0.55 8.28 8.55 1i53A1 THR 84 HA 0.12 0.16 0.74 -0.75 4.39 4.65 1i53A1 THR 84 HB 0.13 -0.02 0.06 -0.04 4.32 4.45 1i53A1 THR 84 HG23 0.20 0.02 -0.11 -0.04 1.22 1.29 1i53A1 LYS 85 H 0.09 0.06 0.09 -0.55 8.42 8.11 1i53A1 LYS 85 HA 0.09 0.16 0.56 -0.75 4.32 4.37 1i53A1 LYS 85 HB2 0.06 0.01 0.11 -0.04 1.87 2.01 1i53A1 LYS 85 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 1i53A1 LYS 85 HG2 0.07 -0.10 -0.03 -0.04 1.46 1.36 1i53A1 LYS 85 HG3 0.08 0.13 -0.47 -0.04 1.46 1.16 1i53A1 LYS 85 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 1i53A1 LYS 85 HD3 0.04 -0.03 0.03 -0.04 1.68 1.69 1i53A1 LYS 85 HE2 0.05 0.06 0.02 -0.04 2.99 3.07 1i53A1 LYS 85 HE3 0.05 0.00 -0.05 -0.04 2.99 2.95 1i53A1 LEU 86 H 0.10 0.12 0.10 -0.55 8.37 8.14 1i53A1 LEU 86 HA 0.19 0.18 0.47 -0.75 4.35 4.43 1i53A1 LEU 86 HB2 0.16 0.10 0.01 -0.04 1.64 1.87 1i53A1 LEU 86 HB3 0.11 -0.04 0.08 -0.04 1.64 1.75 1i53A1 LEU 86 HG 0.21 0.02 -0.23 -0.04 1.64 1.60 1i53A1 LEU 86 HD13 0.36 0.03 -0.44 -0.04 0.93 0.84 1i53A1 LEU 86 HD23 0.29 -0.00 -0.14 -0.04 0.89 0.99 1i53A1 ILE 87 H 0.20 0.84 0.33 -0.55 8.25 9.07 1i53A1 ILE 87 HA 0.09 0.19 1.04 -0.75 4.18 4.75 1i53A1 ILE 87 HB 0.11 -0.00 -0.05 -0.04 1.89 1.90 1i53A1 ILE 87 HG12 0.22 0.21 -0.03 -0.04 1.49 1.85 1i53A1 ILE 87 HG13 0.29 -0.07 -0.23 -0.04 1.21 1.17 1i53A1 ILE 87 HG23 0.10 0.02 -0.38 -0.04 0.93 0.63 1i53A1 ILE 87 HD13 0.18 0.02 -0.42 -0.04 0.88 0.62 1i53A1 GLY 88 H 0.02 0.16 0.13 -0.55 8.43 8.19 1i53A1 GLY 88 HA2 -0.18 0.27 0.74 -0.51 4.01 4.32 1i53A1 GLY 88 HA3 -0.11 -0.14 0.30 -0.51 4.01 3.55 1i53A1 SER 89 H -0.42 0.40 0.07 -0.55 8.46 7.96 1i53A1 SER 89 HA -0.41 0.01 0.29 -0.75 4.49 3.63 1i53A1 SER 89 HB2 -0.19 -0.12 -0.49 -0.04 3.95 3.10 1i53A1 SER 89 HB3 -0.13 -0.11 -0.15 -0.04 3.93 3.50 1i53A1 GLY 90 H 0.01 0.58 0.36 -0.55 8.43 8.83 1i53A1 GLY 90 HA2 0.02 -0.02 0.42 -0.51 4.01 3.93 1i53A1 GLY 90 HA3 -0.00 0.02 0.51 -0.51 4.01 4.03 1i53A1 GLU 91 H 0.02 0.47 -0.16 -0.55 8.60 8.39 1i53A1 GLU 91 HA 0.03 0.15 0.83 -0.75 4.29 4.54 1i53A1 GLU 91 HB2 0.06 0.00 0.08 -0.04 2.09 2.19 1i53A1 GLU 91 HB3 0.05 0.01 0.11 -0.04 1.99 2.11 1i53A1 GLU 91 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1i53A1 GLU 91 HG3 -0.01 0.17 -0.12 -0.04 2.34 2.34 1i53A1 LYS 92 H 0.04 0.27 0.26 -0.55 8.42 8.44 1i53A1 LYS 92 HA 0.06 0.24 0.88 -0.75 4.32 4.74 1i53A1 LYS 92 HB2 0.02 -0.05 0.01 -0.04 1.87 1.81 1i53A1 LYS 92 HB3 0.01 0.02 0.06 -0.04 1.79 1.83 1i53A1 LYS 92 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 1i53A1 LYS 92 HG3 0.03 0.02 -0.41 -0.04 1.46 1.06 1i53A1 LYS 92 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1i53A1 LYS 92 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.56 1i53A1 LYS 92 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.84 1i53A1 LYS 92 HE3 -0.01 0.06 -0.10 -0.04 2.99 2.91 1i53A1 ASP 93 H 0.03 0.71 0.32 -0.55 8.40 8.91 1i53A1 ASP 93 HA 0.02 0.05 0.55 -0.75 4.63 4.49 1i53A1 ASP 93 HB2 0.06 0.11 -0.16 -0.04 2.71 2.68 1i53A1 ASP 93 HB3 0.07 -0.03 0.01 -0.04 2.70 2.72 1i53A1 SER 94 H -0.00 0.19 0.25 -0.55 8.46 8.35 1i53A1 SER 94 HA -0.08 0.35 1.22 -0.75 4.49 5.23 1i53A1 SER 94 HB2 -0.04 -0.02 0.06 -0.04 3.95 3.91 1i53A1 SER 94 HB3 -0.09 0.01 0.01 -0.04 3.93 3.83 1i53A1 VAL 95 H -0.09 0.53 0.34 -0.55 8.24 8.47 1i53A1 VAL 95 HA 0.04 0.14 0.74 -0.75 4.13 4.30 1i53A1 VAL 95 HB 0.11 0.06 -0.19 -0.04 2.12 2.06 1i53A1 VAL 95 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 1i53A1 VAL 95 HG23 0.16 -0.02 0.01 -0.04 0.95 1.06 1i53A1 THR 96 H 0.05 0.26 0.20 -0.55 8.28 8.24 1i53A1 THR 96 HA -0.07 0.35 1.10 -0.75 4.39 5.01 1i53A1 THR 96 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 1i53A1 THR 96 HG23 -0.11 0.00 -0.18 -0.04 1.22 0.89 1i53A1 PHE 97 H -0.31 0.55 0.33 -0.55 8.34 8.36 1i53A1 PHE 97 HA 0.04 0.17 0.78 -0.75 4.62 4.86 1i53A1 PHE 97 HB2 0.05 0.07 0.10 -0.04 3.15 3.33 1i53A1 PHE 97 HB3 0.09 0.03 -0.13 -0.04 3.06 3.01 1i53A1 PHE 97 HD2 0.09 0.10 -0.34 -0.04 7.28 7.09 1i53A1 PHE 97 HE2 0.15 -0.01 -0.27 -0.04 7.38 7.21 1i53A1 PHE 97 HZ 0.04 -0.02 -0.25 -0.04 7.32 7.04 1i53A1 ASP 98 H 0.20 0.19 0.18 -0.55 8.40 8.42 1i53A1 ASP 98 HA -0.01 0.19 0.83 -0.75 4.63 4.89 1i53A1 ASP 98 HB2 0.09 0.01 0.20 -0.04 2.71 2.98 1i53A1 ASP 98 HB3 0.05 -0.05 0.11 -0.04 2.70 2.77 1i53A1 VAL 99 H -0.03 0.57 0.20 -0.55 8.24 8.43 1i53A1 VAL 99 HA 0.10 0.02 0.29 -0.75 4.13 3.79 1i53A1 VAL 99 HB -0.01 0.21 -0.01 -0.04 2.12 2.27 1i53A1 VAL 99 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1i53A1 VAL 99 HG23 -0.09 -0.04 -0.32 -0.04 0.95 0.45 1i53A1 SER 100 H 0.04 0.04 -0.36 -0.55 8.46 7.63 1i53A1 SER 100 HA 0.03 0.15 0.39 -0.75 4.49 4.31 1i53A1 SER 100 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 1i53A1 SER 100 HB3 0.02 0.02 0.09 -0.04 3.93 4.01 1i53A1 LYS 101 H 0.09 0.35 -0.39 -0.55 8.42 7.92 1i53A1 LYS 101 HA 0.04 0.03 0.30 -0.75 4.32 3.94 1i53A1 LYS 101 HB2 0.07 0.07 -0.04 -0.04 1.87 1.93 1i53A1 LYS 101 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 1i53A1 LYS 101 HG2 0.07 -0.11 0.02 -0.04 1.46 1.40 1i53A1 LYS 101 HG3 0.15 0.03 0.13 -0.04 1.46 1.73 1i53A1 LYS 101 HD2 0.03 0.06 0.07 -0.04 1.69 1.81 1i53A1 LYS 101 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 1i53A1 LYS 101 HE2 0.08 -0.10 0.08 -0.04 2.99 3.01 1i53A1 LYS 101 HE3 0.08 0.08 0.11 -0.04 2.99 3.22 1i53A1 LEU 102 H 0.01 0.40 -0.60 -0.55 8.37 7.63 1i53A1 LEU 102 HA -0.21 0.06 0.75 -0.75 4.35 4.19 1i53A1 LEU 102 HB2 -0.05 0.14 0.04 -0.04 1.64 1.73 1i53A1 LEU 102 HB3 -0.24 -0.06 -0.10 -0.04 1.64 1.19 1i53A1 LEU 102 HG 0.03 -0.00 -0.16 -0.04 1.64 1.47 1i53A1 LEU 102 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1i53A1 LEU 102 HD23 -0.79 0.00 -0.24 -0.04 0.89 -0.18 1i53A1 LYS 103 H 0.32 0.15 0.11 -0.55 8.42 8.44 1i53A1 LYS 103 HA 0.07 0.22 1.01 -0.75 4.32 4.87 1i53A1 LYS 103 HB2 0.05 0.06 0.03 -0.04 1.87 1.98 1i53A1 LYS 103 HB3 0.06 0.06 0.02 -0.04 1.79 1.89 1i53A1 LYS 103 HG2 0.13 0.08 -0.00 -0.04 1.46 1.63 1i53A1 LYS 103 HG3 0.14 -0.10 0.12 -0.04 1.46 1.57 1i53A1 LYS 103 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1i53A1 LYS 103 HD3 0.04 0.02 -0.01 -0.04 1.68 1.70 1i53A1 LYS 103 HE2 0.06 0.04 0.00 -0.04 2.99 3.05 1i53A1 LYS 103 HE3 0.04 -0.06 0.02 -0.04 2.99 2.95 1i53A1 GLU 104 H 0.05 0.16 0.14 -0.55 8.60 8.40 1i53A1 GLU 104 HA 0.06 0.05 0.48 -0.75 4.29 4.12 1i53A1 GLU 104 HB2 0.03 0.08 0.16 -0.04 2.09 2.32 1i53A1 GLU 104 HB3 0.01 0.02 0.04 -0.04 1.99 2.01 1i53A1 GLU 104 HG2 0.00 0.00 0.03 -0.04 2.34 2.34 1i53A1 GLU 104 HG3 0.02 -0.12 0.14 -0.04 2.34 2.33 1i53A1 GLY 105 H -0.03 0.13 0.15 -0.55 8.43 8.13 1i53A1 GLY 105 HA2 -0.09 -0.01 0.36 -0.51 4.01 3.75 1i53A1 GLY 105 HA3 -0.06 0.15 0.61 -0.51 4.01 4.20 1i53A1 GLU 106 H -0.08 0.35 -0.44 -0.55 8.60 7.89 1i53A1 GLU 106 HA -0.31 0.09 0.79 -0.75 4.29 4.11 1i53A1 GLU 106 HB2 -0.13 0.02 0.03 -0.04 2.09 1.97 1i53A1 GLU 106 HB3 -0.17 0.19 0.12 -0.04 1.99 2.08 1i53A1 GLU 106 HG2 -0.36 0.01 0.02 -0.04 2.34 1.96 1i53A1 GLU 106 HG3 -0.94 0.03 -0.20 -0.04 2.34 1.20 1i53A1 HIS 107 H -0.31 0.11 0.22 -0.55 8.41 7.89 1i53A1 HIS 107 HA -0.12 0.17 0.84 -0.75 4.63 4.77 1i53A1 HIS 107 HB2 -0.13 -0.14 0.24 -0.04 3.26 3.19 1i53A1 HIS 107 HB3 -0.08 0.06 0.04 -0.04 3.20 3.18 1i53A1 HIS 107 HD2 -0.07 -0.03 0.08 -0.04 6.97 6.90 1i53A1 HIS 107 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 1i53A1 TYR 108 H 0.12 0.29 0.28 -0.55 8.29 8.43 1i53A1 TYR 108 HA 0.05 0.12 1.11 -0.75 4.56 5.08 1i53A1 TYR 108 HB2 0.06 0.31 0.19 -0.04 3.06 3.58 1i53A1 TYR 108 HB3 0.03 0.02 0.00 -0.04 2.98 2.99 1i53A1 TYR 108 HD2 0.01 0.04 -0.17 -0.04 7.15 6.99 1i53A1 TYR 108 HE2 -0.00 0.07 -0.06 -0.04 6.85 6.81 1i53A1 MET 109 H 0.17 0.69 0.32 -0.55 8.47 9.11 1i53A1 MET 109 HA 0.06 0.21 1.11 -0.75 4.52 5.14 1i53A1 MET 109 HB2 0.08 -0.07 -0.01 -0.04 2.15 2.11 1i53A1 MET 109 HB3 0.04 0.12 0.09 -0.04 2.03 2.24 1i53A1 MET 109 HG2 -0.03 0.10 -0.03 -0.04 2.63 2.63 1i53A1 MET 109 HG3 0.01 -0.17 -0.35 -0.04 2.56 2.01 1i53A1 MET 109 HE3 -0.10 0.02 -0.03 -0.04 2.10 1.95 1i53A1 PHE 110 H -0.30 0.48 0.22 -0.55 8.34 8.19 1i53A1 PHE 110 HA -0.71 0.42 1.02 -0.75 4.62 4.60 1i53A1 PHE 110 HB2 -1.54 -0.01 -0.06 -0.04 3.15 1.49 1i53A1 PHE 110 HB3 -0.43 -0.05 -0.17 -0.04 3.06 2.37 1i53A1 PHE 110 HD2 -0.14 0.00 -0.49 -0.04 7.28 6.61 1i53A1 PHE 110 HE2 -0.08 0.08 -0.34 -0.04 7.38 7.00 1i53A1 PHE 110 HZ 0.07 -0.03 -0.50 -0.04 7.32 6.81 1i53A1 PHE 111 H -0.76 0.40 0.32 -0.55 8.34 7.75 1i53A1 PHE 111 HA 0.29 0.15 0.44 -0.75 4.62 4.75 1i53A1 PHE 111 HB2 0.03 0.09 0.12 -0.04 3.15 3.35 1i53A1 PHE 111 HB3 -0.06 0.08 0.09 -0.04 3.06 3.13 1i53A1 PHE 111 HD2 -0.06 0.03 -0.65 -0.04 7.28 6.56 1i53A1 PHE 111 HE2 -0.05 0.01 -0.24 -0.04 7.38 7.06 1i53A1 PHE 111 HZ -0.05 -0.05 -0.26 -0.04 7.32 6.92 1i53A1 CYS 112 H 0.32 0.49 0.22 -0.55 8.50 8.98 1i53A1 CYS 112 HA 0.26 0.18 0.80 -0.75 4.58 5.06 1i53A1 CYS 112 HB2 0.04 0.09 0.11 -0.04 2.97 3.16 1i53A1 CYS 112 HB3 0.09 0.02 0.10 -0.04 2.97 3.14 1i53A1 THR 113 H 0.21 0.15 0.01 -0.55 8.28 8.10 1i53A1 THR 113 HA 0.17 0.15 0.81 -0.75 4.39 4.77 1i53A1 THR 113 HB 0.13 0.05 0.15 -0.04 4.32 4.62 1i53A1 THR 113 HG23 0.29 -0.03 -0.22 -0.04 1.22 1.22 1i53A1 PHE 114 H 0.19 -0.03 -0.22 -0.55 8.34 7.73 1i53A1 PHE 114 HA -0.61 0.10 0.40 -0.75 4.62 3.75 1i53A1 PHE 114 HB2 -0.13 0.02 -0.02 -0.04 3.15 2.97 1i53A1 PHE 114 HB3 -0.76 -0.07 0.01 -0.04 3.06 2.20 1i53A1 PHE 114 HD2 -0.45 0.02 -0.19 -0.04 7.28 6.62 1i53A1 PHE 114 HE2 -0.01 0.05 -0.05 -0.04 7.38 7.33 1i53A1 PHE 114 HZ -0.01 0.15 -0.19 -0.04 7.32 7.24 1i53A1 PRO 115 HA -0.23 -0.02 0.40 -0.51 4.44 4.08 1i53A1 PRO 115 HB2 -0.40 0.02 0.10 -0.04 2.28 1.96 1i53A1 PRO 115 HB3 -0.25 0.02 0.08 -0.04 2.02 1.83 1i53A1 PRO 115 HG2 -0.78 0.02 0.10 -0.04 2.03 1.33 1i53A1 PRO 115 HG3 -0.61 0.06 0.14 -0.04 2.03 1.58 1i53A1 PRO 115 HD2 -2.70 0.08 0.15 -0.04 3.68 1.17 1i53A1 PRO 115 HD3 -2.52 0.19 0.21 -0.04 3.65 1.49 1i53A1 GLY 116 H -0.04 0.12 0.12 -0.55 8.43 8.09 1i53A1 GLY 116 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 1i53A1 GLY 116 HA3 0.10 0.14 0.40 -0.51 4.01 4.14 1i53A1 HIS 117 H 0.21 0.56 -0.60 -0.55 8.41 8.05 1i53A1 HIS 117 HA 0.02 0.07 0.37 -0.75 4.63 4.33 1i53A1 HIS 117 HB2 0.13 0.14 -0.00 -0.04 3.26 3.49 1i53A1 HIS 117 HB3 0.01 -0.09 0.01 -0.04 3.20 3.08 1i53A1 HIS 117 HD2 0.11 -0.03 -0.14 -0.04 6.97 6.86 1i53A1 HIS 117 HE1 -0.63 -0.09 -0.18 -0.04 7.75 6.81 1i53A1 SER 118 H 0.10 0.16 -0.14 -0.55 8.46 8.05 1i53A1 SER 118 HA 0.09 0.21 0.32 -0.75 4.49 4.36 1i53A1 SER 118 HB2 -0.05 -0.02 0.02 -0.04 3.95 3.85 1i53A1 SER 118 HB3 0.06 0.19 0.10 -0.04 3.93 4.25 1i53A1 ALA 119 H 0.02 0.26 -0.54 -0.55 8.40 7.60 1i53A1 ALA 119 HA -0.02 -0.00 0.37 -0.75 4.34 3.93 1i53A1 ALA 119 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 1i53A1 LEU 120 H -0.02 0.32 -0.08 -0.55 8.37 8.05 1i53A1 LEU 120 HA -0.02 0.16 0.98 -0.75 4.35 4.72 1i53A1 LEU 120 HB2 -0.08 0.12 0.21 -0.04 1.64 1.84 1i53A1 LEU 120 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.60 1i53A1 LEU 120 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 1i53A1 LEU 120 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1i53A1 LEU 120 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.82 1i53A1 MET 121 H -0.05 0.66 0.22 -0.55 8.47 8.75 1i53A1 MET 121 HA 0.00 0.06 0.75 -0.75 4.52 4.58 1i53A1 MET 121 HB2 -0.14 -0.05 0.04 -0.04 2.15 1.96 1i53A1 MET 121 HB3 -0.93 -0.08 0.02 -0.04 2.03 1.00 1i53A1 MET 121 HG2 -0.46 -0.11 -0.30 -0.04 2.63 1.72 1i53A1 MET 121 HG3 -0.27 0.20 0.01 -0.04 2.56 2.46 1i53A1 MET 121 HE3 -1.47 -0.02 -0.23 -0.04 2.10 0.34 1i53A1 LYS 122 H 0.10 0.55 0.20 -0.55 8.42 8.72 1i53A1 LYS 122 HA 0.02 0.20 0.72 -0.75 4.32 4.51 1i53A1 LYS 122 HB2 -0.06 -0.06 0.16 -0.04 1.87 1.87 1i53A1 LYS 122 HB3 0.02 0.10 -0.11 -0.04 1.79 1.77 1i53A1 LYS 122 HG2 -0.02 0.05 -0.21 -0.04 1.46 1.24 1i53A1 LYS 122 HG3 -0.07 -0.08 -0.20 -0.04 1.46 1.06 1i53A1 LYS 122 HD2 -0.09 -0.13 -0.06 -0.04 1.69 1.37 1i53A1 LYS 122 HD3 -0.06 0.31 -0.05 -0.04 1.68 1.84 1i53A1 LYS 122 HE2 -0.06 -0.11 -0.03 -0.04 2.99 2.76 1i53A1 LYS 122 HE3 -0.06 -0.09 -0.01 -0.04 2.99 2.79 1i53A1 GLY 123 H -0.69 0.54 0.38 -0.55 8.43 8.12 1i53A1 GLY 123 HA2 -0.25 0.14 0.57 -0.51 4.01 3.96 1i53A1 GLY 123 HA3 -0.81 -0.03 0.33 -0.51 4.01 2.99 1i53A1 THR 124 H 0.02 0.50 0.31 -0.55 8.28 8.56 1i53A1 THR 124 HA 0.05 0.28 1.09 -0.75 4.39 5.05 1i53A1 THR 124 HB 0.11 0.02 0.05 -0.04 4.32 4.45 1i53A1 THR 124 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 1i53A1 LEU 125 H 0.22 0.62 0.12 -0.55 8.37 8.79 1i53A1 LEU 125 HA 0.22 0.28 0.88 -0.75 4.35 4.98 1i53A1 LEU 125 HB2 0.41 -0.03 -0.25 -0.04 1.64 1.73 1i53A1 LEU 125 HB3 0.23 -0.04 -0.08 -0.04 1.64 1.71 1i53A1 LEU 125 HG 0.05 0.06 -0.22 -0.04 1.64 1.48 1i53A1 LEU 125 HD13 0.38 -0.01 -0.25 -0.04 0.93 1.01 1i53A1 LEU 125 HD23 0.01 -0.01 -0.39 -0.04 0.89 0.46 1i53A1 THR 126 H 0.08 0.59 0.27 -0.55 8.28 8.68 1i53A1 THR 126 HA 0.14 0.27 1.11 -0.75 4.39 5.16 1i53A1 THR 126 HB 0.07 -0.05 0.03 -0.04 4.32 4.32 1i53A1 THR 126 HG23 0.11 0.01 -0.13 -0.04 1.22 1.17 1i53A1 LEU 127 H 0.07 0.16 0.05 -0.55 8.37 8.10 1i53A1 LEU 127 HA -0.03 0.31 0.91 -0.75 4.35 4.80 1i53A1 LEU 127 HB2 0.01 0.01 -0.10 -0.04 1.64 1.51 1i53A1 LEU 127 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 1i53A1 LEU 127 HG 0.01 -0.07 0.18 -0.04 1.64 1.73 1i53A1 LEU 127 HD13 -0.03 0.05 -0.15 -0.04 0.93 0.76 1i53A1 LEU 127 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1i53A1 LYS 128 H 0.01 0.09 -0.20 -0.55 8.42 7.77 1i53A1 LYS 128 HA 0.01 0.41 1.13 -0.75 4.32 5.12 1i53A1 LYS 128 HB2 0.02 0.01 -0.05 -0.04 1.87 1.81 1i53A1 LYS 128 HB3 0.02 -0.00 0.03 -0.04 1.79 1.79 1i53A1 LYS 128 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 1i53A1 LYS 128 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 1i53A1 LYS 128 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1i53A1 LYS 128 HD3 0.01 0.02 0.09 -0.04 1.68 1.76 1i53A1 LYS 128 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1i53A1 LYS 128 HE3 0.01 0.04 0.03 -0.04 2.99 3.03