============================================================================= 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. PHE 15 1.000 5.558 -0.424 1.486 -99.200 -91.000 PHE 29 1.000 -3.445 3.237 11.258 -99.200 -91.000 HIS 35 0.900 10.852 6.577 -3.324 -99.200 -91.000 HIS 46 0.900 8.800 1.714 -3.590 -99.200 -91.000 TRP 48 1.040 0.166 1.356 3.247 -99.200 -91.000 TRP6 48 1.020 -2.131 1.468 3.786 -99.200 -91.000 TYR 72 0.840 2.950 0.320 -12.638 -99.200 -91.000 HIS 83 0.900 -6.261 4.194 -3.886 -99.200 -91.000 PHE 97 1.000 -7.076 2.775 6.639 -99.200 -91.000 TYR 108 0.840 -9.134 -6.292 6.592 -99.200 -91.000 PHE 110 1.000 2.083 -3.160 5.285 -99.200 -91.000 PHE 111 1.000 -1.717 -5.185 -2.020 -99.200 -91.000 HIS 117 0.900 8.059 -1.647 -6.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3in0A1 ALA 1 HA -0.02 -0.06 0.19 -0.75 4.34 3.70 3in0A1 ALA 1 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 3in0A1 GLU 2 H -0.03 0.10 0.06 -0.55 8.60 8.18 3in0A1 GLU 2 HA -0.00 -0.00 0.43 -0.75 4.29 3.96 3in0A1 GLU 2 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 3in0A1 GLU 2 HB3 -0.03 0.01 0.20 -0.04 1.99 2.13 3in0A1 GLU 2 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.27 3in0A1 GLU 2 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 3in0A1 CYS 3 H 0.05 0.23 0.41 -0.55 8.50 8.64 3in0A1 CYS 3 HA 0.16 -0.03 0.41 -0.75 4.58 4.36 3in0A1 CYS 3 HB2 -0.03 0.27 -0.18 -0.04 2.97 2.99 3in0A1 CYS 3 HB3 -0.03 -0.03 0.34 -0.04 2.97 3.21 3in0A1 SER 4 H 0.00 0.53 -0.05 -0.55 8.46 8.40 3in0A1 SER 4 HA -1.15 0.07 0.57 -0.75 4.49 3.23 3in0A1 SER 4 HB2 -0.48 0.09 0.14 -0.04 3.95 3.67 3in0A1 SER 4 HB3 -0.30 0.05 -0.49 -0.04 3.93 3.15 3in0A1 VAL 5 H -0.57 0.42 0.34 -0.55 8.24 7.87 3in0A1 VAL 5 HA -0.13 0.29 0.89 -0.75 4.13 4.42 3in0A1 VAL 5 HB 0.01 0.05 -0.03 -0.04 2.12 2.12 3in0A1 VAL 5 HG13 -0.25 -0.03 -0.09 -0.04 0.97 0.56 3in0A1 VAL 5 HG23 -0.10 0.00 -0.10 -0.04 0.95 0.72 3in0A1 ASP 6 H -0.12 0.22 0.14 -0.55 8.40 8.09 3in0A1 ASP 6 HA -0.18 0.19 0.92 -0.75 4.63 4.81 3in0A1 ASP 6 HB2 -0.08 -0.03 0.14 -0.04 2.71 2.71 3in0A1 ASP 6 HB3 -0.08 0.04 -0.01 -0.04 2.70 2.61 3in0A1 ILE 7 H -0.20 0.51 0.17 -0.55 8.25 8.17 3in0A1 ILE 7 HA -0.11 0.21 1.06 -0.75 4.18 4.59 3in0A1 ILE 7 HB -0.30 0.01 -0.20 -0.04 1.89 1.37 3in0A1 ILE 7 HG12 -0.24 0.07 -0.25 -0.04 1.49 1.02 3in0A1 ILE 7 HG13 -0.13 -0.09 0.01 -0.04 1.21 0.95 3in0A1 ILE 7 HG23 -0.39 -0.00 -0.15 -0.04 0.93 0.35 3in0A1 ILE 7 HD13 -0.77 0.01 -0.14 -0.04 0.88 -0.07 3in0A1 GLN 8 H -0.01 0.05 0.19 -0.55 8.47 8.16 3in0A1 GLN 8 HA 0.04 0.30 0.87 -0.75 4.36 4.81 3in0A1 GLN 8 HB2 0.03 -0.07 0.15 -0.04 2.15 2.22 3in0A1 GLN 8 HB3 0.05 -0.00 -0.12 -0.04 2.02 1.90 3in0A1 GLN 8 HG2 0.04 0.07 -0.10 -0.04 2.40 2.36 3in0A1 GLN 8 HG3 0.01 -0.00 -0.12 -0.04 2.39 2.25 3in0A1 GLN 8 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.90 3in0A1 GLN 8 HE22 0.02 0.01 -0.07 -0.04 7.69 7.62 3in0A1 GLY 9 H 0.09 0.87 0.42 -0.55 8.43 9.27 3in0A1 GLY 9 HA2 -0.02 0.51 1.05 -0.51 4.01 5.05 3in0A1 GLY 9 HA3 0.03 -0.03 0.39 -0.51 4.01 3.89 3in0A1 ASN 10 H -0.08 0.21 0.13 -0.55 8.53 8.23 3in0A1 ASN 10 HA -0.01 0.43 0.86 -0.75 4.76 5.27 3in0A1 ASN 10 HB2 0.06 -0.11 0.13 -0.04 2.88 2.91 3in0A1 ASN 10 HB3 0.03 0.05 -0.04 -0.04 2.79 2.79 3in0A1 ASN 10 HD21 0.01 0.07 -0.12 -0.04 7.03 6.96 3in0A1 ASN 10 HD22 0.03 0.03 -0.09 -0.04 7.74 7.67 3in0A1 ASP 11 H 0.11 0.18 0.16 -0.55 8.40 8.31 3in0A1 ASP 11 HA 0.15 0.17 0.49 -0.75 4.63 4.69 3in0A1 ASP 11 HB2 0.08 -0.02 0.09 -0.04 2.71 2.82 3in0A1 ASP 11 HB3 0.07 0.05 0.12 -0.04 2.70 2.90 3in0A1 GLN 12 H 0.03 0.01 -0.47 -0.55 8.47 7.50 3in0A1 GLN 12 HA 0.00 0.27 0.86 -0.75 4.36 4.74 3in0A1 GLN 12 HB2 0.01 -0.08 -0.02 -0.04 2.15 2.01 3in0A1 GLN 12 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 3in0A1 GLN 12 HG2 0.01 -0.01 -0.04 -0.04 2.40 2.32 3in0A1 GLN 12 HG3 0.00 0.06 0.01 -0.04 2.39 2.42 3in0A1 GLN 12 HE21 0.03 -0.06 -0.13 -0.04 6.97 6.76 3in0A1 GLN 12 HE22 0.01 0.08 -0.03 -0.04 7.69 7.71 3in0A1 MET 13 H 0.03 0.21 -0.31 -0.55 8.47 7.86 3in0A1 MET 13 HA -0.03 0.09 0.24 -0.75 4.52 4.07 3in0A1 MET 13 HB2 -0.11 0.00 -0.44 -0.04 2.15 1.56 3in0A1 MET 13 HB3 -0.17 0.00 0.26 -0.04 2.03 2.08 3in0A1 MET 13 HG2 -0.62 0.01 -0.01 -0.04 2.63 1.96 3in0A1 MET 13 HG3 -0.29 0.01 -0.08 -0.04 2.56 2.16 3in0A1 MET 13 HE3 -0.11 -0.01 0.01 -0.04 2.10 1.95 3in0A1 GLN 14 H -0.17 0.04 -0.07 -0.55 8.47 7.73 3in0A1 GLN 14 HA -0.15 0.28 0.91 -0.75 4.36 4.64 3in0A1 GLN 14 HB2 -0.02 -0.15 -0.16 -0.04 2.15 1.78 3in0A1 GLN 14 HB3 0.00 0.12 -0.01 -0.04 2.02 2.09 3in0A1 GLN 14 HG2 -0.06 0.29 -0.88 -0.04 2.40 1.71 3in0A1 GLN 14 HG3 -0.02 -0.21 -0.32 -0.04 2.39 1.81 3in0A1 GLN 14 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 3in0A1 GLN 14 HE22 -0.03 0.12 -0.01 -0.04 7.69 7.72 3in0A1 PHE 15 H 0.07 0.30 0.19 -0.55 8.34 8.35 3in0A1 PHE 15 HA 0.00 0.42 0.86 -0.75 4.62 5.14 3in0A1 PHE 15 HB2 0.14 0.08 0.14 -0.04 3.15 3.46 3in0A1 PHE 15 HB3 0.22 -0.03 0.04 -0.04 3.06 3.25 3in0A1 PHE 15 HD2 0.21 0.14 -0.09 -0.04 7.28 7.51 3in0A1 PHE 15 HE2 0.18 -0.05 -0.25 -0.04 7.38 7.22 3in0A1 PHE 15 HZ 0.22 0.39 -0.03 -0.04 7.32 7.86 3in0A1 ASN 16 H 0.14 0.13 0.20 -0.55 8.53 8.46 3in0A1 ASN 16 HA 0.09 0.19 0.67 -0.75 4.76 4.96 3in0A1 ASN 16 HB2 0.04 0.02 0.26 -0.04 2.88 3.16 3in0A1 ASN 16 HB3 0.05 0.01 0.09 -0.04 2.79 2.89 3in0A1 ASN 16 HD21 0.00 0.03 0.02 -0.04 7.03 7.05 3in0A1 ASN 16 HD22 0.02 0.02 0.06 -0.04 7.74 7.79 3in0A1 THR 17 H 0.23 0.19 -0.70 -0.55 8.28 7.46 3in0A1 THR 17 HA 0.13 0.08 0.49 -0.75 4.39 4.33 3in0A1 THR 17 HB 0.05 0.19 -0.12 -0.04 4.32 4.39 3in0A1 THR 17 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.95 3in0A1 ASN 18 H 0.18 0.16 0.12 -0.55 8.53 8.44 3in0A1 ASN 18 HA 0.34 0.34 1.02 -0.75 4.76 5.71 3in0A1 ASN 18 HB2 0.05 0.02 0.32 -0.04 2.88 3.23 3in0A1 ASN 18 HB3 0.11 0.09 0.12 -0.04 2.79 3.06 3in0A1 ASN 18 HD21 0.05 -0.02 0.02 -0.04 7.03 7.03 3in0A1 ASN 18 HD22 0.04 0.06 0.06 -0.04 7.74 7.86 3in0A1 ALA 19 H 0.28 0.10 -0.20 -0.55 8.40 8.03 3in0A1 ALA 19 HA 0.29 0.26 0.87 -0.75 4.34 5.01 3in0A1 ALA 19 HB3 0.12 0.01 -0.03 -0.04 1.41 1.47 3in0A1 ILE 20 H 0.38 0.88 0.29 -0.55 8.25 9.24 3in0A1 ILE 20 HA 0.08 0.16 0.90 -0.75 4.18 4.56 3in0A1 ILE 20 HB 0.16 0.00 0.02 -0.04 1.89 2.03 3in0A1 ILE 20 HG12 -0.13 0.03 -0.14 -0.04 1.49 1.21 3in0A1 ILE 20 HG13 -0.25 -0.05 -0.33 -0.04 1.21 0.54 3in0A1 ILE 20 HG23 0.22 -0.01 -0.32 -0.04 0.93 0.78 3in0A1 ILE 20 HD13 -0.79 -0.00 -0.23 -0.04 0.88 -0.18 3in0A1 THR 21 H 0.06 0.22 0.17 -0.55 8.28 8.18 3in0A1 THR 21 HA -0.00 0.15 0.82 -0.75 4.39 4.61 3in0A1 THR 21 HB 0.03 0.03 0.12 -0.04 4.32 4.46 3in0A1 THR 21 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 3in0A1 VAL 22 H -0.12 0.64 0.32 -0.55 8.24 8.54 3in0A1 VAL 22 HA -0.54 0.18 0.96 -0.75 4.13 3.97 3in0A1 VAL 22 HB -0.25 -0.04 -0.00 -0.04 2.12 1.78 3in0A1 VAL 22 HG13 -0.40 0.02 -0.28 -0.04 0.97 0.27 3in0A1 VAL 22 HG23 -1.14 -0.01 -0.37 -0.04 0.95 -0.60 3in0A1 ASP 23 H -0.10 0.15 0.05 -0.55 8.40 7.96 3in0A1 ASP 23 HA -0.04 0.09 0.42 -0.75 4.63 4.35 3in0A1 ASP 23 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 3in0A1 ASP 23 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 3in0A1 LYS 24 H -0.03 0.25 0.15 -0.55 8.42 8.24 3in0A1 LYS 24 HA -0.03 0.13 0.33 -0.75 4.32 4.00 3in0A1 LYS 24 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 3in0A1 LYS 24 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.71 3in0A1 LYS 24 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.39 3in0A1 LYS 24 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3in0A1 LYS 24 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3in0A1 LYS 24 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 3in0A1 LYS 24 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 3in0A1 LYS 24 HE3 0.01 -0.04 0.03 -0.04 2.99 2.96 3in0A1 SER 25 H -0.02 0.04 -0.25 -0.55 8.46 7.69 3in0A1 SER 25 HA -0.01 0.10 0.28 -0.75 4.49 4.11 3in0A1 SER 25 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 3in0A1 SER 25 HB3 -0.01 0.01 0.14 -0.04 3.93 4.04 3in0A1 CYS 26 H -0.02 0.52 -0.86 -0.55 8.50 7.59 3in0A1 CYS 26 HA -0.01 0.06 0.89 -0.75 4.58 4.77 3in0A1 CYS 26 HB2 -0.04 0.19 0.03 -0.04 2.97 3.11 3in0A1 CYS 26 HB3 0.01 0.24 0.01 -0.04 2.97 3.19 3in0A1 LYS 27 H -0.02 0.14 0.14 -0.55 8.42 8.14 3in0A1 LYS 27 HA -0.01 0.12 0.53 -0.75 4.32 4.21 3in0A1 LYS 27 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 3in0A1 LYS 27 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.73 3in0A1 LYS 27 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 3in0A1 LYS 27 HG3 -0.00 0.00 0.10 -0.04 1.46 1.52 3in0A1 LYS 27 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 3in0A1 LYS 27 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3in0A1 LYS 27 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3in0A1 LYS 27 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3in0A1 GLN 28 H -0.04 0.15 0.03 -0.55 8.47 8.07 3in0A1 GLN 28 HA -0.08 0.20 0.90 -0.75 4.36 4.63 3in0A1 GLN 28 HB2 -0.08 -0.02 -0.03 -0.04 2.15 1.98 3in0A1 GLN 28 HB3 -0.12 0.02 -0.01 -0.04 2.02 1.87 3in0A1 GLN 28 HG2 -0.03 -0.04 -0.44 -0.04 2.40 1.85 3in0A1 GLN 28 HG3 -0.04 -0.00 -0.12 -0.04 2.39 2.19 3in0A1 GLN 28 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.81 3in0A1 GLN 28 HE22 -0.03 -0.00 -0.10 -0.04 7.69 7.52 3in0A1 PHE 29 H -0.44 0.43 0.26 -0.55 8.34 8.03 3in0A1 PHE 29 HA -0.31 0.32 0.92 -0.75 4.62 4.80 3in0A1 PHE 29 HB2 -0.39 0.01 -0.21 -0.04 3.15 2.52 3in0A1 PHE 29 HB3 -1.30 -0.06 -0.07 -0.04 3.06 1.59 3in0A1 PHE 29 HD2 -0.10 0.00 -0.19 -0.04 7.28 6.96 3in0A1 PHE 29 HE2 -0.08 -0.06 -0.20 -0.04 7.38 6.99 3in0A1 PHE 29 HZ -0.10 0.04 -0.14 -0.04 7.32 7.08 3in0A1 THR 30 H -0.73 0.61 0.35 -0.55 8.28 7.96 3in0A1 THR 30 HA -0.44 0.26 1.25 -0.75 4.39 4.71 3in0A1 THR 30 HB -0.36 0.04 0.10 -0.04 4.32 4.06 3in0A1 THR 30 HG23 -0.25 -0.02 -0.23 -0.04 1.22 0.69 3in0A1 VAL 31 H -0.44 1.05 0.44 -0.55 8.24 8.74 3in0A1 VAL 31 HA -0.61 0.27 1.00 -0.75 4.13 4.04 3in0A1 VAL 31 HB -1.00 -0.04 0.08 -0.04 2.12 1.12 3in0A1 VAL 31 HG13 -1.16 -0.01 -0.22 -0.04 0.97 -0.46 3in0A1 VAL 31 HG23 -0.99 -0.01 -0.25 -0.04 0.95 -0.33 3in0A1 ASN 32 H -0.34 0.56 0.24 -0.55 8.53 8.43 3in0A1 ASN 32 HA -0.17 0.05 0.89 -0.75 4.76 4.78 3in0A1 ASN 32 HB2 -0.16 -0.03 0.16 -0.04 2.88 2.81 3in0A1 ASN 32 HB3 -0.12 0.03 -0.01 -0.04 2.79 2.65 3in0A1 ASN 32 HD21 -0.15 0.01 -0.16 -0.04 7.03 6.68 3in0A1 ASN 32 HD22 -0.12 -0.00 -0.09 -0.04 7.74 7.49 3in0A1 LEU 33 H -0.11 0.53 0.31 -0.55 8.37 8.56 3in0A1 LEU 33 HA -0.10 0.23 0.77 -0.75 4.35 4.50 3in0A1 LEU 33 HB2 -0.03 -0.10 0.04 -0.04 1.64 1.50 3in0A1 LEU 33 HB3 0.04 0.11 0.19 -0.04 1.64 1.94 3in0A1 LEU 33 HG 0.16 0.03 -0.22 -0.04 1.64 1.56 3in0A1 LEU 33 HD13 0.09 0.03 -0.12 -0.04 0.93 0.89 3in0A1 LEU 33 HD23 0.29 0.00 -0.33 -0.04 0.89 0.81 3in0A1 SER 34 H 0.02 0.48 0.45 -0.55 8.46 8.87 3in0A1 SER 34 HA 0.07 0.23 0.92 -0.75 4.49 4.97 3in0A1 SER 34 HB2 0.03 0.03 0.01 -0.04 3.95 3.98 3in0A1 SER 34 HB3 -0.00 0.02 -0.19 -0.04 3.93 3.72 3in0A1 HIS 35 H 0.17 0.40 0.12 -0.55 8.41 8.56 3in0A1 HIS 35 HA 0.14 0.47 1.05 -0.75 4.63 5.54 3in0A1 HIS 35 HB2 0.14 -0.06 -0.20 -0.04 3.26 3.10 3in0A1 HIS 35 HB3 0.08 -0.04 0.13 -0.04 3.20 3.33 3in0A1 HIS 35 HD2 0.11 0.22 -0.04 -0.04 6.97 7.21 3in0A1 HIS 35 HE1 0.08 -0.23 -0.18 -0.04 7.75 7.38 3in0A1 PRO 36 HA 0.12 0.12 0.69 -0.51 4.44 4.86 3in0A1 PRO 36 HB2 0.08 -0.02 0.03 -0.04 2.28 2.33 3in0A1 PRO 36 HB3 0.07 0.04 0.06 -0.04 2.02 2.15 3in0A1 PRO 36 HG2 0.07 -0.08 -0.05 -0.04 2.03 1.93 3in0A1 PRO 36 HG3 0.06 0.04 -0.06 -0.04 2.03 2.03 3in0A1 PRO 36 HD2 0.06 0.32 -0.15 -0.04 3.68 3.87 3in0A1 PRO 36 HD3 0.09 0.13 -0.15 -0.04 3.65 3.68 3in0A1 GLY 37 H 0.08 0.12 0.18 -0.55 8.43 8.26 3in0A1 GLY 37 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 3in0A1 GLY 37 HA3 0.14 0.13 0.91 -0.51 4.01 4.68 3in0A1 ASN 38 H 0.05 0.13 0.11 -0.55 8.53 8.28 3in0A1 ASN 38 HA -0.00 0.31 0.99 -0.75 4.76 5.31 3in0A1 ASN 38 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 3in0A1 ASN 38 HB3 0.01 0.05 0.10 -0.04 2.79 2.90 3in0A1 ASN 38 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 3in0A1 ASN 38 HD22 0.02 0.14 -0.27 -0.04 7.74 7.58 3in0A1 LEU 39 H 0.03 0.12 -0.11 -0.55 8.37 7.86 3in0A1 LEU 39 HA 0.00 0.22 0.85 -0.75 4.35 4.67 3in0A1 LEU 39 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 3in0A1 LEU 39 HB3 0.04 0.07 -0.06 -0.04 1.64 1.64 3in0A1 LEU 39 HG 0.04 -0.14 -0.05 -0.04 1.64 1.46 3in0A1 LEU 39 HD13 0.05 0.02 0.01 -0.04 0.93 0.97 3in0A1 LEU 39 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3in0A1 PRO 40 HA -0.06 0.13 0.57 -0.51 4.44 4.56 3in0A1 PRO 40 HB2 -0.00 -0.12 -0.01 -0.04 2.28 2.11 3in0A1 PRO 40 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 3in0A1 PRO 40 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 3in0A1 PRO 40 HG3 -0.01 0.13 0.06 -0.04 2.03 2.18 3in0A1 PRO 40 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 3in0A1 PRO 40 HD3 -0.00 0.24 0.30 -0.04 3.65 4.14 3in0A1 LYS 41 H -0.03 0.21 0.16 -0.55 8.42 8.21 3in0A1 LYS 41 HA 0.01 0.17 0.13 -0.75 4.32 3.88 3in0A1 LYS 41 HB2 0.00 -0.05 0.05 -0.04 1.87 1.82 3in0A1 LYS 41 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 3in0A1 LYS 41 HG2 0.05 -0.01 -0.16 -0.04 1.46 1.31 3in0A1 LYS 41 HG3 0.05 0.04 -0.44 -0.04 1.46 1.07 3in0A1 LYS 41 HD2 0.02 -0.04 -0.21 -0.04 1.69 1.42 3in0A1 LYS 41 HD3 0.03 0.04 -0.13 -0.04 1.68 1.58 3in0A1 LYS 41 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3in0A1 LYS 41 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 3in0A1 ASN 42 H 0.01 0.02 -0.44 -0.55 8.53 7.57 3in0A1 ASN 42 HA 0.05 0.15 0.43 -0.75 4.76 4.64 3in0A1 ASN 42 HB2 0.02 0.03 0.05 -0.04 2.88 2.93 3in0A1 ASN 42 HB3 0.01 -0.08 0.02 -0.04 2.79 2.71 3in0A1 ASN 42 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 3in0A1 ASN 42 HD22 0.02 -0.01 0.06 -0.04 7.74 7.78 3in0A1 VAL 43 H 0.03 0.39 -0.41 -0.55 8.24 7.70 3in0A1 VAL 43 HA 0.04 0.22 0.94 -0.75 4.13 4.57 3in0A1 VAL 43 HB 0.02 -0.11 0.00 -0.04 2.12 1.98 3in0A1 VAL 43 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 3in0A1 VAL 43 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 3in0A1 MET 44 H 0.03 0.52 -0.04 -0.55 8.47 8.44 3in0A1 MET 44 HA 0.08 0.16 0.44 -0.75 4.52 4.44 3in0A1 MET 44 HB2 0.05 0.08 -0.15 -0.04 2.15 2.09 3in0A1 MET 44 HB3 0.08 -0.12 -0.04 -0.04 2.03 1.92 3in0A1 MET 44 HG2 0.10 -0.13 0.06 -0.04 2.63 2.62 3in0A1 MET 44 HG3 -0.01 0.05 -0.00 -0.04 2.56 2.56 3in0A1 MET 44 HE3 -0.02 -0.03 -0.12 -0.04 2.10 1.90 3in0A1 GLY 45 H 0.02 0.22 -0.02 -0.55 8.43 8.11 3in0A1 GLY 45 HA2 0.06 0.21 0.73 -0.51 4.01 4.50 3in0A1 GLY 45 HA3 0.04 0.04 0.30 -0.51 4.01 3.88 3in0A1 HIS 46 H 0.20 0.51 0.30 -0.55 8.41 8.88 3in0A1 HIS 46 HA 0.13 0.17 0.93 -0.75 4.63 5.11 3in0A1 HIS 46 HB2 0.20 -0.00 -0.03 -0.04 3.26 3.39 3in0A1 HIS 46 HB3 0.21 0.01 0.07 -0.04 3.20 3.45 3in0A1 HIS 46 HD2 -0.46 0.11 -0.19 -0.04 6.97 6.38 3in0A1 HIS 46 HE1 -0.19 -0.11 -0.09 -0.04 7.75 7.32 3in0A1 ASN 47 H 0.30 0.15 0.18 -0.55 8.53 8.61 3in0A1 ASN 47 HA 0.27 0.24 0.46 -0.75 4.76 4.98 3in0A1 ASN 47 HB2 0.19 0.04 -0.11 -0.04 2.88 2.95 3in0A1 ASN 47 HB3 0.17 0.04 -0.31 -0.04 2.79 2.65 3in0A1 ASN 47 HD21 0.08 -0.01 -0.08 -0.04 7.03 6.99 3in0A1 ASN 47 HD22 0.10 0.15 -0.12 -0.04 7.74 7.83 3in0A1 TRP 48 H 0.34 0.19 0.00 -0.55 7.97 7.95 3in0A1 TRP 48 HA 0.18 0.23 0.79 -0.75 4.62 5.07 3in0A1 TRP 48 HB2 -0.04 0.05 -0.17 -0.04 3.23 3.03 3in0A1 TRP 48 HB3 -0.00 -0.09 0.08 -0.04 3.23 3.18 3in0A1 TRP 48 HD1 -0.53 0.03 -0.17 -0.04 7.22 6.51 3in0A1 TRP 48 HE1 -0.80 -0.01 -0.22 -0.04 10.20 9.13 3in0A1 TRP 48 HE3 -0.01 -0.14 -0.16 -0.04 7.59 7.24 3in0A1 TRP 48 HZ2 0.02 -0.02 -0.25 -0.04 7.44 7.15 3in0A1 TRP 48 HZ3 -0.10 -0.02 -0.33 -0.04 7.13 6.63 3in0A1 TRP 48 HH2 -0.05 0.00 -0.26 -0.04 7.19 6.84 3in0A1 VAL 49 H -0.49 0.53 0.19 -0.55 8.24 7.92 3in0A1 VAL 49 HA -0.31 0.24 1.17 -0.75 4.13 4.48 3in0A1 VAL 49 HB -1.05 0.05 0.03 -0.04 2.12 1.10 3in0A1 VAL 49 HG13 -0.29 0.01 -0.12 -0.04 0.97 0.53 3in0A1 VAL 49 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.66 3in0A1 LEU 50 H -0.44 0.56 0.34 -0.55 8.37 8.29 3in0A1 LEU 50 HA -0.49 0.37 1.11 -0.75 4.35 4.59 3in0A1 LEU 50 HB2 -0.88 -0.03 -0.18 -0.04 1.64 0.50 3in0A1 LEU 50 HB3 -0.44 0.02 0.04 -0.04 1.64 1.23 3in0A1 LEU 50 HG -0.18 0.00 -0.43 -0.04 1.64 1.00 3in0A1 LEU 50 HD13 0.02 0.02 -0.21 -0.04 0.93 0.71 3in0A1 LEU 50 HD23 -0.46 -0.01 -0.23 -0.04 0.89 0.15 3in0A1 SER 51 H 0.06 0.65 0.36 -0.55 8.46 8.98 3in0A1 SER 51 HA 0.09 0.10 0.59 -0.75 4.49 4.51 3in0A1 SER 51 HB2 0.12 -0.10 0.21 -0.04 3.95 4.14 3in0A1 SER 51 HB3 0.11 0.09 -0.08 -0.04 3.93 4.01 3in0A1 THR 52 H 0.15 0.15 0.23 -0.55 8.28 8.26 3in0A1 THR 52 HA -0.01 0.41 0.92 -0.75 4.39 4.95 3in0A1 THR 52 HB -0.11 -0.07 0.28 -0.04 4.32 4.38 3in0A1 THR 52 HG23 -0.05 0.04 0.10 -0.04 1.22 1.28 3in0A1 ALA 53 H -0.09 0.42 0.25 -0.55 8.40 8.44 3in0A1 ALA 53 HA -0.04 0.13 0.41 -0.75 4.34 4.08 3in0A1 ALA 53 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 3in0A1 ALA 54 H -0.05 0.07 -0.11 -0.55 8.40 7.76 3in0A1 ALA 54 HA -0.05 0.15 0.52 -0.75 4.34 4.21 3in0A1 ALA 54 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 3in0A1 ASP 55 H -0.01 0.11 -0.27 -0.55 8.40 7.68 3in0A1 ASP 55 HA -0.01 0.13 0.55 -0.75 4.63 4.54 3in0A1 ASP 55 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 3in0A1 ASP 55 HB3 0.04 -0.03 0.11 -0.04 2.70 2.77 3in0A1 MET 56 H -0.07 0.29 -0.44 -0.55 8.47 7.70 3in0A1 MET 56 HA -0.17 0.05 0.19 -0.75 4.52 3.84 3in0A1 MET 56 HB2 -0.22 0.06 -0.01 -0.04 2.15 1.94 3in0A1 MET 56 HB3 -0.22 0.12 0.08 -0.04 2.03 1.97 3in0A1 MET 56 HG2 -0.49 -0.03 -0.36 -0.04 2.63 1.70 3in0A1 MET 56 HG3 -1.57 -0.03 -0.18 -0.04 2.56 0.73 3in0A1 MET 56 HE3 -0.36 0.01 -0.10 -0.04 2.10 1.61 3in0A1 GLN 57 H -0.15 0.24 -0.23 -0.55 8.47 7.79 3in0A1 GLN 57 HA -0.19 0.09 0.33 -0.75 4.36 3.83 3in0A1 GLN 57 HB2 -0.11 0.06 0.08 -0.04 2.15 2.14 3in0A1 GLN 57 HB3 -0.08 0.03 -0.05 -0.04 2.02 1.88 3in0A1 GLN 57 HG2 -0.09 0.04 -0.01 -0.04 2.40 2.30 3in0A1 GLN 57 HG3 -0.08 -0.00 -0.01 -0.04 2.39 2.26 3in0A1 GLN 57 HE21 -0.12 0.03 -0.04 -0.04 6.97 6.80 3in0A1 GLN 57 HE22 -0.09 -0.04 0.04 -0.04 7.69 7.55 3in0A1 GLY 58 H -0.06 0.19 -0.22 -0.55 8.43 7.79 3in0A1 GLY 58 HA2 -0.02 0.06 0.44 -0.51 4.01 3.97 3in0A1 GLY 58 HA3 -0.02 0.07 0.29 -0.51 4.01 3.85 3in0A1 VAL 59 H -0.00 0.54 -0.18 -0.55 8.24 8.05 3in0A1 VAL 59 HA 0.05 -0.03 0.37 -0.75 4.13 3.76 3in0A1 VAL 59 HB 0.22 0.19 0.02 -0.04 2.12 2.50 3in0A1 VAL 59 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 3in0A1 VAL 59 HG23 0.09 0.04 -0.09 -0.04 0.95 0.95 3in0A1 VAL 60 H -0.07 0.39 -0.25 -0.55 8.24 7.76 3in0A1 VAL 60 HA 0.09 0.14 0.52 -0.75 4.13 4.12 3in0A1 VAL 60 HB -0.15 -0.00 0.16 -0.04 2.12 2.09 3in0A1 VAL 60 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.71 3in0A1 VAL 60 HG23 -0.35 0.07 -0.07 -0.04 0.95 0.56 3in0A1 THR 61 H -0.04 0.72 0.02 -0.55 8.28 8.44 3in0A1 THR 61 HA -0.01 0.04 0.43 -0.75 4.39 4.09 3in0A1 THR 61 HB -0.02 0.04 0.12 -0.04 4.32 4.42 3in0A1 THR 61 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 3in0A1 ASP 62 H 0.01 0.58 -0.17 -0.55 8.40 8.27 3in0A1 ASP 62 HA 0.02 0.08 0.62 -0.75 4.63 4.59 3in0A1 ASP 62 HB2 0.02 0.13 0.13 -0.04 2.71 2.94 3in0A1 ASP 62 HB3 0.01 -0.07 -0.02 -0.04 2.70 2.58 3in0A1 GLY 63 H 0.04 0.41 -0.31 -0.55 8.43 8.03 3in0A1 GLY 63 HA2 0.05 -0.22 -0.06 -0.51 4.01 3.27 3in0A1 GLY 63 HA3 0.08 0.38 0.28 -0.51 4.01 4.23 3in0A1 MET 64 H 0.05 0.38 -0.41 -0.55 8.47 7.94 3in0A1 MET 64 HA 0.11 0.02 0.41 -0.75 4.52 4.30 3in0A1 MET 64 HB2 0.01 0.26 0.20 -0.04 2.15 2.57 3in0A1 MET 64 HB3 0.02 0.10 0.02 -0.04 2.03 2.13 3in0A1 MET 64 HG2 0.01 -0.04 0.02 -0.04 2.63 2.57 3in0A1 MET 64 HG3 -0.06 -0.03 0.05 -0.04 2.56 2.48 3in0A1 MET 64 HE3 -0.02 -0.03 0.00 -0.04 2.10 2.01 3in0A1 ALA 65 H 0.05 0.20 -0.57 -0.55 8.40 7.53 3in0A1 ALA 65 HA 0.04 0.01 0.34 -0.75 4.34 3.98 3in0A1 ALA 65 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 3in0A1 SER 66 H 0.04 0.43 -0.19 -0.55 8.46 8.18 3in0A1 SER 66 HA -0.01 -0.01 0.32 -0.75 4.49 4.03 3in0A1 SER 66 HB2 -0.00 0.04 -0.14 -0.04 3.95 3.81 3in0A1 SER 66 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 3in0A1 GLY 67 H -0.01 0.31 -0.33 -0.55 8.43 7.85 3in0A1 GLY 67 HA2 -0.18 0.12 0.24 -0.51 4.01 3.69 3in0A1 GLY 67 HA3 -0.14 0.15 0.75 -0.51 4.01 4.25 3in0A1 LEU 68 H -0.33 0.21 0.15 -0.55 8.37 7.85 3in0A1 LEU 68 HA -0.74 0.12 0.38 -0.75 4.35 3.36 3in0A1 LEU 68 HB2 -0.20 0.07 0.12 -0.04 1.64 1.59 3in0A1 LEU 68 HB3 -0.14 -0.01 0.11 -0.04 1.64 1.56 3in0A1 LEU 68 HG -0.09 -0.02 -0.13 -0.04 1.64 1.36 3in0A1 LEU 68 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 3in0A1 LEU 68 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 3in0A1 ASP 69 H -0.15 0.16 -0.11 -0.55 8.40 7.75 3in0A1 ASP 69 HA -0.07 0.15 0.53 -0.75 4.63 4.48 3in0A1 ASP 69 HB2 -0.04 0.03 0.13 -0.04 2.71 2.79 3in0A1 ASP 69 HB3 -0.05 -0.01 0.08 -0.04 2.70 2.67 3in0A1 LYS 70 H -0.16 0.20 -0.67 -0.55 8.42 7.24 3in0A1 LYS 70 HA -0.05 0.18 0.76 -0.75 4.32 4.46 3in0A1 LYS 70 HB2 -0.07 -0.00 -0.09 -0.04 1.87 1.67 3in0A1 LYS 70 HB3 -0.04 0.06 0.15 -0.04 1.79 1.92 3in0A1 LYS 70 HG2 -0.04 0.00 -0.20 -0.04 1.46 1.18 3in0A1 LYS 70 HG3 -0.07 0.02 -0.23 -0.04 1.46 1.13 3in0A1 LYS 70 HD2 -0.03 0.13 0.07 -0.04 1.69 1.81 3in0A1 LYS 70 HD3 -0.03 0.01 0.06 -0.04 1.68 1.68 3in0A1 LYS 70 HE2 -0.02 0.02 0.02 -0.04 2.99 2.96 3in0A1 LYS 70 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 3in0A1 ASP 71 H -0.12 0.32 -0.35 -0.55 8.40 7.70 3in0A1 ASP 71 HA -0.04 0.07 0.27 -0.75 4.63 4.18 3in0A1 ASP 71 HB2 -0.00 0.17 -0.41 -0.04 2.71 2.42 3in0A1 ASP 71 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 3in0A1 TYR 72 H -0.18 0.30 -0.49 -0.55 8.29 7.37 3in0A1 TYR 72 HA -0.02 0.15 0.22 -0.75 4.56 4.15 3in0A1 TYR 72 HB2 -0.03 0.18 -0.36 -0.04 3.06 2.81 3in0A1 TYR 72 HB3 -0.03 0.02 -0.17 -0.04 2.98 2.76 3in0A1 TYR 72 HD2 -0.04 0.14 -0.14 -0.04 7.15 7.07 3in0A1 TYR 72 HE2 -0.03 0.05 -0.03 -0.04 6.85 6.80 3in0A1 LEU 73 H -0.01 0.43 -0.23 -0.55 8.37 8.02 3in0A1 LEU 73 HA 0.02 0.08 0.69 -0.75 4.35 4.38 3in0A1 LEU 73 HB2 -0.13 0.07 -0.08 -0.04 1.64 1.47 3in0A1 LEU 73 HB3 -0.14 -0.04 -0.03 -0.04 1.64 1.40 3in0A1 LEU 73 HG -0.01 0.11 -0.45 -0.04 1.64 1.24 3in0A1 LEU 73 HD13 -0.29 -0.02 -0.12 -0.04 0.93 0.46 3in0A1 LEU 73 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 3in0A1 LYS 74 H -0.01 0.09 0.02 -0.55 8.42 7.97 3in0A1 LYS 74 HA -0.01 0.16 0.52 -0.75 4.32 4.23 3in0A1 LYS 74 HB2 0.01 -0.05 -0.07 -0.04 1.87 1.72 3in0A1 LYS 74 HB3 0.00 -0.10 0.00 -0.04 1.79 1.66 3in0A1 LYS 74 HG2 -0.00 0.09 0.06 -0.04 1.46 1.57 3in0A1 LYS 74 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 3in0A1 LYS 74 HD2 0.00 0.32 -0.21 -0.04 1.69 1.76 3in0A1 LYS 74 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 3in0A1 LYS 74 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 3in0A1 LYS 74 HE3 0.01 -0.12 -0.06 -0.04 2.99 2.78 3in0A1 PRO 75 HA -0.01 0.03 0.40 -0.51 4.44 4.35 3in0A1 PRO 75 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 3in0A1 PRO 75 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3in0A1 PRO 75 HG2 -0.01 0.03 0.08 -0.04 2.03 2.10 3in0A1 PRO 75 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 3in0A1 PRO 75 HD2 -0.01 0.06 0.18 -0.04 3.68 3.88 3in0A1 PRO 75 HD3 -0.01 0.23 0.28 -0.04 3.65 4.10 3in0A1 ASP 76 H 0.01 0.13 0.15 -0.55 8.40 8.15 3in0A1 ASP 76 HA 0.04 0.05 0.26 -0.75 4.63 4.23 3in0A1 ASP 76 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3in0A1 ASP 76 HB3 0.03 0.00 0.11 -0.04 2.70 2.80 3in0A1 ASP 77 H -0.00 0.42 -0.41 -0.55 8.40 7.87 3in0A1 ASP 77 HA 0.01 0.04 0.50 -0.75 4.63 4.43 3in0A1 ASP 77 HB2 0.00 0.09 0.04 -0.04 2.71 2.79 3in0A1 ASP 77 HB3 -0.00 0.01 0.16 -0.04 2.70 2.83 3in0A1 SER 78 H 0.02 0.25 0.29 -0.55 8.46 8.48 3in0A1 SER 78 HA 0.03 0.15 0.30 -0.75 4.49 4.21 3in0A1 SER 78 HB2 0.03 0.00 0.13 -0.04 3.95 4.06 3in0A1 SER 78 HB3 0.02 0.10 0.15 -0.04 3.93 4.16 3in0A1 ARG 79 H 0.03 0.01 -0.57 -0.55 8.46 7.38 3in0A1 ARG 79 HA 0.04 0.11 0.63 -0.75 4.34 4.36 3in0A1 ARG 79 HB2 0.04 0.01 -0.04 -0.04 1.90 1.87 3in0A1 ARG 79 HB3 0.05 -0.04 0.03 -0.04 1.80 1.81 3in0A1 ARG 79 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 3in0A1 ARG 79 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 3in0A1 ARG 79 HD2 0.02 0.01 0.02 -0.04 3.22 3.24 3in0A1 ARG 79 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3in0A1 VAL 80 H 0.04 0.50 -0.21 -0.55 8.24 8.02 3in0A1 VAL 80 HA 0.01 0.16 0.69 -0.75 4.13 4.24 3in0A1 VAL 80 HB 0.05 0.27 0.17 -0.04 2.12 2.57 3in0A1 VAL 80 HG13 0.16 0.01 -0.25 -0.04 0.97 0.84 3in0A1 VAL 80 HG23 -0.02 -0.04 -0.07 -0.04 0.95 0.78 3in0A1 ILE 81 H -0.05 0.57 0.37 -0.55 8.25 8.59 3in0A1 ILE 81 HA -0.02 0.07 0.39 -0.75 4.18 3.87 3in0A1 ILE 81 HB -0.22 -0.01 -0.04 -0.04 1.89 1.58 3in0A1 ILE 81 HG12 0.00 0.03 -0.04 -0.04 1.49 1.44 3in0A1 ILE 81 HG13 -0.01 0.10 0.10 -0.04 1.21 1.36 3in0A1 ILE 81 HG23 -0.16 -0.02 -0.07 -0.04 0.93 0.63 3in0A1 ILE 81 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.62 3in0A1 ALA 82 H -0.07 0.24 -0.04 -0.55 8.40 7.99 3in0A1 ALA 82 HA -0.01 0.09 0.31 -0.75 4.34 3.98 3in0A1 ALA 82 HB3 -0.05 0.04 -0.05 -0.04 1.41 1.31 3in0A1 HIS 83 H -0.21 0.27 0.15 -0.55 8.41 8.07 3in0A1 HIS 83 HA 0.20 0.35 0.81 -0.75 4.63 5.23 3in0A1 HIS 83 HB2 0.03 0.12 0.00 -0.04 3.26 3.38 3in0A1 HIS 83 HB3 -0.04 -0.04 -0.12 -0.04 3.20 2.96 3in0A1 HIS 83 HD2 0.06 0.28 -0.47 -0.04 6.97 6.81 3in0A1 HIS 83 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65 3in0A1 THR 84 H 0.40 0.41 0.25 -0.55 8.28 8.79 3in0A1 THR 84 HA 0.10 0.12 0.65 -0.75 4.39 4.51 3in0A1 THR 84 HB 0.11 0.02 0.00 -0.04 4.32 4.41 3in0A1 THR 84 HG23 0.16 0.02 -0.02 -0.04 1.22 1.34 3in0A1 LYS 85 H 0.12 0.08 0.08 -0.55 8.42 8.14 3in0A1 LYS 85 HA 0.17 0.18 0.69 -0.75 4.32 4.60 3in0A1 LYS 85 HB2 0.08 -0.02 0.05 -0.04 1.87 1.94 3in0A1 LYS 85 HB3 0.08 0.03 0.07 -0.04 1.79 1.93 3in0A1 LYS 85 HG2 0.10 0.02 -0.02 -0.04 1.46 1.52 3in0A1 LYS 85 HG3 0.17 0.04 -0.20 -0.04 1.46 1.43 3in0A1 LYS 85 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 3in0A1 LYS 85 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 3in0A1 LYS 85 HE2 0.04 0.04 -0.01 -0.04 2.99 3.01 3in0A1 LYS 85 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 3in0A1 LEU 86 H 0.09 0.10 0.09 -0.55 8.37 8.10 3in0A1 LEU 86 HA 0.15 0.26 0.45 -0.75 4.35 4.45 3in0A1 LEU 86 HB2 0.11 0.11 0.02 -0.04 1.64 1.84 3in0A1 LEU 86 HB3 0.07 -0.07 0.10 -0.04 1.64 1.70 3in0A1 LEU 86 HG 0.10 -0.04 -0.29 -0.04 1.64 1.37 3in0A1 LEU 86 HD13 0.13 0.06 -0.51 -0.04 0.93 0.57 3in0A1 LEU 86 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 3in0A1 ILE 87 H 0.17 0.71 0.36 -0.55 8.25 8.94 3in0A1 ILE 87 HA 0.08 0.09 0.95 -0.75 4.18 4.55 3in0A1 ILE 87 HB 0.11 0.00 -0.14 -0.04 1.89 1.82 3in0A1 ILE 87 HG12 0.25 0.18 0.09 -0.04 1.49 1.96 3in0A1 ILE 87 HG13 0.32 0.04 -0.25 -0.04 1.21 1.28 3in0A1 ILE 87 HG23 0.10 0.03 -0.36 -0.04 0.93 0.66 3in0A1 ILE 87 HD13 0.16 -0.01 -0.30 -0.04 0.88 0.68 3in0A1 GLY 88 H 0.01 0.09 0.14 -0.55 8.43 8.13 3in0A1 GLY 88 HA2 -0.13 0.22 0.59 -0.51 4.01 4.18 3in0A1 GLY 88 HA3 -0.10 -0.20 0.37 -0.51 4.01 3.57 3in0A1 SER 89 H -0.44 0.46 0.17 -0.55 8.46 8.10 3in0A1 SER 89 HA -0.73 0.12 0.26 -0.75 4.49 3.39 3in0A1 SER 89 HB2 -0.12 -0.15 -0.41 -0.04 3.95 3.23 3in0A1 SER 89 HB3 -0.20 0.33 -0.03 -0.04 3.93 3.99 3in0A1 GLY 90 H 0.03 1.13 0.44 -0.55 8.43 9.49 3in0A1 GLY 90 HA2 0.03 -0.06 0.44 -0.51 4.01 3.91 3in0A1 GLY 90 HA3 -0.01 0.00 0.48 -0.51 4.01 3.98 3in0A1 GLU 91 H -0.02 0.38 -0.60 -0.55 8.60 7.82 3in0A1 GLU 91 HA 0.02 0.07 0.61 -0.75 4.29 4.24 3in0A1 GLU 91 HB2 0.02 0.25 0.05 -0.04 2.09 2.37 3in0A1 GLU 91 HB3 0.04 -0.01 0.08 -0.04 1.99 2.05 3in0A1 GLU 91 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 3in0A1 GLU 91 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.28 3in0A1 LYS 92 H 0.03 0.26 0.24 -0.55 8.42 8.40 3in0A1 LYS 92 HA 0.06 0.21 0.64 -0.75 4.32 4.47 3in0A1 LYS 92 HB2 0.01 0.14 0.15 -0.04 1.87 2.13 3in0A1 LYS 92 HB3 0.02 -0.02 -0.18 -0.04 1.79 1.58 3in0A1 LYS 92 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 3in0A1 LYS 92 HG3 0.00 0.01 -0.74 -0.04 1.46 0.69 3in0A1 LYS 92 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.55 3in0A1 LYS 92 HD3 -0.02 -0.04 -0.10 -0.04 1.68 1.48 3in0A1 LYS 92 HE2 -0.05 -0.07 -0.13 -0.04 2.99 2.70 3in0A1 LYS 92 HE3 -0.03 -0.02 -0.29 -0.04 2.99 2.62 3in0A1 ASP 93 H 0.02 0.57 0.23 -0.55 8.40 8.67 3in0A1 ASP 93 HA 0.01 0.06 0.55 -0.75 4.63 4.49 3in0A1 ASP 93 HB2 0.05 0.11 0.02 -0.04 2.71 2.84 3in0A1 ASP 93 HB3 0.07 0.03 0.03 -0.04 2.70 2.78 3in0A1 SER 94 H -0.03 0.20 0.24 -0.55 8.46 8.31 3in0A1 SER 94 HA -0.12 0.22 1.22 -0.75 4.49 5.06 3in0A1 SER 94 HB2 -0.10 -0.01 -0.07 -0.04 3.95 3.73 3in0A1 SER 94 HB3 -0.15 0.04 0.05 -0.04 3.93 3.83 3in0A1 VAL 95 H -0.18 0.81 0.46 -0.55 8.24 8.78 3in0A1 VAL 95 HA -0.04 0.15 0.79 -0.75 4.13 4.28 3in0A1 VAL 95 HB 0.04 0.03 -0.20 -0.04 2.12 1.95 3in0A1 VAL 95 HG13 0.00 0.00 -0.13 -0.04 0.97 0.81 3in0A1 VAL 95 HG23 0.11 -0.00 -0.09 -0.04 0.95 0.93 3in0A1 THR 96 H 0.00 0.27 0.20 -0.55 8.28 8.21 3in0A1 THR 96 HA -0.22 0.40 0.88 -0.75 4.39 4.69 3in0A1 THR 96 HB -0.05 -0.01 0.03 -0.04 4.32 4.25 3in0A1 THR 96 HG23 -0.13 -0.00 -0.18 -0.04 1.22 0.87 3in0A1 PHE 97 H -0.49 0.36 0.29 -0.55 8.34 7.94 3in0A1 PHE 97 HA 0.01 0.18 0.79 -0.75 4.62 4.84 3in0A1 PHE 97 HB2 0.04 0.04 0.07 -0.04 3.15 3.26 3in0A1 PHE 97 HB3 0.05 0.09 -0.10 -0.04 3.06 3.06 3in0A1 PHE 97 HD2 0.06 0.05 -0.41 -0.04 7.28 6.94 3in0A1 PHE 97 HE2 0.04 -0.01 -0.26 -0.04 7.38 7.11 3in0A1 PHE 97 HZ 0.46 -0.02 -0.26 -0.04 7.32 7.46 3in0A1 ASP 98 H 0.18 0.19 0.17 -0.55 8.40 8.40 3in0A1 ASP 98 HA 0.04 0.18 0.74 -0.75 4.63 4.83 3in0A1 ASP 98 HB2 0.09 0.02 0.21 -0.04 2.71 3.00 3in0A1 ASP 98 HB3 0.06 -0.08 0.10 -0.04 2.70 2.74 3in0A1 VAL 99 H 0.01 0.70 0.27 -0.55 8.24 8.67 3in0A1 VAL 99 HA 0.12 0.03 0.32 -0.75 4.13 3.84 3in0A1 VAL 99 HB -0.00 0.25 0.03 -0.04 2.12 2.36 3in0A1 VAL 99 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 3in0A1 VAL 99 HG23 -0.06 -0.07 -0.41 -0.04 0.95 0.37 3in0A1 SER 100 H 0.05 0.07 -0.33 -0.55 8.46 7.70 3in0A1 SER 100 HA 0.03 0.17 0.46 -0.75 4.49 4.39 3in0A1 SER 100 HB2 0.03 0.01 0.08 -0.04 3.95 4.02 3in0A1 SER 100 HB3 0.03 0.00 0.09 -0.04 3.93 4.00 3in0A1 LYS 101 H 0.08 0.39 -0.43 -0.55 8.42 7.90 3in0A1 LYS 101 HA 0.03 0.06 0.41 -0.75 4.32 4.07 3in0A1 LYS 101 HB2 0.00 0.03 -0.05 -0.04 1.87 1.81 3in0A1 LYS 101 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 3in0A1 LYS 101 HG2 0.09 -0.04 0.09 -0.04 1.46 1.56 3in0A1 LYS 101 HG3 0.12 -0.02 0.12 -0.04 1.46 1.64 3in0A1 LYS 101 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 3in0A1 LYS 101 HD3 0.06 -0.08 0.04 -0.04 1.68 1.65 3in0A1 LYS 101 HE2 0.05 0.10 0.09 -0.04 2.99 3.19 3in0A1 LYS 101 HE3 0.04 0.01 0.04 -0.04 2.99 3.04 3in0A1 LEU 102 H 0.01 0.33 -0.63 -0.55 8.37 7.53 3in0A1 LEU 102 HA -0.25 0.05 0.69 -0.75 4.35 4.09 3in0A1 LEU 102 HB2 0.01 0.06 0.12 -0.04 1.64 1.78 3in0A1 LEU 102 HB3 -0.16 -0.05 -0.06 -0.04 1.64 1.32 3in0A1 LEU 102 HG 0.03 0.05 -0.09 -0.04 1.64 1.58 3in0A1 LEU 102 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.83 3in0A1 LEU 102 HD23 -0.51 -0.00 -0.28 -0.04 0.89 0.05 3in0A1 LYS 103 H 0.26 0.17 0.04 -0.55 8.42 8.34 3in0A1 LYS 103 HA 0.09 0.07 0.42 -0.75 4.32 4.14 3in0A1 LYS 103 HB2 0.13 0.03 0.08 -0.04 1.87 2.08 3in0A1 LYS 103 HB3 0.10 0.00 -0.04 -0.04 1.79 1.81 3in0A1 LYS 103 HG2 0.06 -0.00 0.05 -0.04 1.46 1.53 3in0A1 LYS 103 HG3 0.06 -0.01 0.01 -0.04 1.46 1.48 3in0A1 LYS 103 HD2 0.05 0.12 -0.02 -0.04 1.69 1.80 3in0A1 LYS 103 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 3in0A1 LYS 103 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 3in0A1 LYS 103 HE3 0.04 0.02 -0.11 -0.04 2.99 2.89 3in0A1 GLU 104 H 0.06 0.11 0.19 -0.55 8.60 8.41 3in0A1 GLU 104 HA 0.07 0.03 0.45 -0.75 4.29 4.08 3in0A1 GLU 104 HB2 0.04 0.03 0.20 -0.04 2.09 2.31 3in0A1 GLU 104 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 3in0A1 GLU 104 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3in0A1 GLU 104 HG3 0.03 -0.06 0.15 -0.04 2.34 2.42 3in0A1 GLY 105 H 0.03 0.12 0.22 -0.55 8.43 8.26 3in0A1 GLY 105 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 3in0A1 GLY 105 HA3 0.00 0.10 0.55 -0.51 4.01 4.15 3in0A1 GLU 106 H -0.01 0.24 -0.01 -0.55 8.60 8.28 3in0A1 GLU 106 HA -0.14 0.16 1.01 -0.75 4.29 4.56 3in0A1 GLU 106 HB2 -0.07 0.09 -0.12 -0.04 2.09 1.95 3in0A1 GLU 106 HB3 -0.47 0.03 -0.04 -0.04 1.99 1.47 3in0A1 GLU 106 HG2 -0.56 -0.01 0.00 -0.04 2.34 1.74 3in0A1 GLU 106 HG3 -0.37 -0.23 0.19 -0.04 2.34 1.89 3in0A1 GLN 107 H -0.27 0.10 0.20 -0.55 8.47 7.95 3in0A1 GLN 107 HA -0.12 0.19 0.85 -0.75 4.36 4.52 3in0A1 GLN 107 HB2 -0.12 -0.20 0.24 -0.04 2.15 2.02 3in0A1 GLN 107 HB3 -0.07 0.09 0.07 -0.04 2.02 2.07 3in0A1 GLN 107 HG2 -0.07 0.07 -0.10 -0.04 2.40 2.27 3in0A1 GLN 107 HG3 -0.09 -0.00 0.05 -0.04 2.39 2.31 3in0A1 GLN 107 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.92 3in0A1 GLN 107 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 3in0A1 TYR 108 H 0.06 0.29 0.27 -0.55 8.29 8.35 3in0A1 TYR 108 HA 0.04 0.22 1.25 -0.75 4.56 5.32 3in0A1 TYR 108 HB2 0.07 0.16 0.13 -0.04 3.06 3.38 3in0A1 TYR 108 HB3 0.06 0.01 -0.03 -0.04 2.98 2.98 3in0A1 TYR 108 HD2 0.03 0.06 -0.28 -0.04 7.15 6.92 3in0A1 TYR 108 HE2 0.02 0.05 -0.12 -0.04 6.85 6.76 3in0A1 MET 109 H 0.21 0.93 0.37 -0.55 8.47 9.43 3in0A1 MET 109 HA 0.09 0.30 1.21 -0.75 4.52 5.37 3in0A1 MET 109 HB2 0.12 -0.04 -0.08 -0.04 2.15 2.10 3in0A1 MET 109 HB3 0.06 0.09 -0.01 -0.04 2.03 2.14 3in0A1 MET 109 HG2 0.02 -0.18 -0.55 -0.04 2.63 1.88 3in0A1 MET 109 HG3 -0.03 -0.06 -0.09 -0.04 2.56 2.34 3in0A1 MET 109 HE3 -0.08 -0.02 -0.05 -0.04 2.10 1.90 3in0A1 PHE 110 H -0.07 0.39 0.13 -0.55 8.34 8.23 3in0A1 PHE 110 HA -0.55 0.39 1.06 -0.75 4.62 4.77 3in0A1 PHE 110 HB2 -1.01 -0.00 -0.08 -0.04 3.15 2.01 3in0A1 PHE 110 HB3 -0.22 -0.07 -0.17 -0.04 3.06 2.57 3in0A1 PHE 110 HD2 0.15 -0.01 -0.46 -0.04 7.28 6.92 3in0A1 PHE 110 HE2 0.23 0.05 -0.32 -0.04 7.38 7.30 3in0A1 PHE 110 HZ 0.16 0.06 -0.37 -0.04 7.32 7.13 3in0A1 PHE 111 H -0.61 0.45 0.31 -0.55 8.34 7.94 3in0A1 PHE 111 HA 0.10 0.14 0.42 -0.75 4.62 4.52 3in0A1 PHE 111 HB2 -0.05 0.10 0.11 -0.04 3.15 3.27 3in0A1 PHE 111 HB3 -0.11 0.05 0.10 -0.04 3.06 3.06 3in0A1 PHE 111 HD2 -0.08 0.03 -0.62 -0.04 7.28 6.58 3in0A1 PHE 111 HE2 -0.06 -0.02 -0.22 -0.04 7.38 7.05 3in0A1 PHE 111 HZ -0.05 -0.07 -0.20 -0.04 7.32 6.96 3in0A1 CYS 112 H 0.12 0.66 0.22 -0.55 8.50 8.95 3in0A1 CYS 112 HA 0.16 0.06 0.77 -0.75 4.58 4.82 3in0A1 CYS 112 HB2 -0.29 0.02 0.08 -0.04 2.97 2.74 3in0A1 CYS 112 HB3 0.03 -0.03 0.02 -0.04 2.97 2.95 3in0A1 THR 113 H 0.08 0.10 0.05 -0.55 8.28 7.96 3in0A1 THR 113 HA 0.13 0.12 0.77 -0.75 4.39 4.66 3in0A1 THR 113 HB 0.09 0.08 0.15 -0.04 4.32 4.60 3in0A1 THR 113 HG23 0.20 -0.04 -0.15 -0.04 1.22 1.19 3in0A1 PRO 114 HA -0.94 0.13 0.46 -0.51 4.44 3.58 3in0A1 PRO 114 HB2 -1.77 -0.02 -0.12 -0.04 2.28 0.34 3in0A1 PRO 114 HB3 -0.78 0.02 0.03 -0.04 2.02 1.25 3in0A1 PRO 114 HG2 -0.45 0.46 0.10 -0.04 2.03 2.10 3in0A1 PRO 114 HG3 -0.15 0.01 -0.08 -0.04 2.03 1.77 3in0A1 PRO 114 HD2 -0.15 0.01 -0.09 -0.04 3.68 3.41 3in0A1 PRO 114 HD3 -0.02 -0.05 0.05 -0.04 3.65 3.59 3in0A1 PRO 115 HA -0.12 0.00 0.35 -0.51 4.44 4.16 3in0A1 PRO 115 HB2 -0.09 0.02 0.13 -0.04 2.28 2.30 3in0A1 PRO 115 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 3in0A1 PRO 115 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 3in0A1 PRO 115 HG3 -0.22 0.10 0.13 -0.04 2.03 2.00 3in0A1 PRO 115 HD2 -0.72 0.10 0.13 -0.04 3.68 3.15 3in0A1 PRO 115 HD3 -1.62 0.17 0.20 -0.04 3.65 2.36 3in0A1 GLY 116 H -0.03 0.14 0.17 -0.55 8.43 8.17 3in0A1 GLY 116 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.81 3in0A1 GLY 116 HA3 0.02 0.13 0.45 -0.51 4.01 4.09 3in0A1 HIS 117 H 0.16 0.65 -0.42 -0.55 8.41 8.26 3in0A1 HIS 117 HA -0.05 0.07 0.32 -0.75 4.63 4.23 3in0A1 HIS 117 HB2 -0.03 0.20 -0.10 -0.04 3.26 3.30 3in0A1 HIS 117 HB3 -0.04 -0.09 -0.06 -0.04 3.20 2.96 3in0A1 HIS 117 HD2 -0.07 0.19 -0.38 -0.04 6.97 6.67 3in0A1 HIS 117 HE1 -0.16 -0.00 -0.20 -0.04 7.75 7.34 3in0A1 SER 118 H 0.04 0.17 -0.12 -0.55 8.46 8.00 3in0A1 SER 118 HA 0.00 0.29 0.31 -0.75 4.49 4.33 3in0A1 SER 118 HB2 -0.06 -0.04 0.02 -0.04 3.95 3.83 3in0A1 SER 118 HB3 0.04 0.24 0.11 -0.04 3.93 4.27 3in0A1 ALA 119 H -0.03 0.22 -0.64 -0.55 8.40 7.40 3in0A1 ALA 119 HA -0.05 -0.00 0.29 -0.75 4.34 3.83 3in0A1 ALA 119 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3in0A1 LEU 120 H -0.07 0.32 -0.28 -0.55 8.37 7.79 3in0A1 LEU 120 HA -0.05 0.11 0.91 -0.75 4.35 4.57 3in0A1 LEU 120 HB2 -0.09 -0.00 0.14 -0.04 1.64 1.65 3in0A1 LEU 120 HB3 -0.09 0.15 0.13 -0.04 1.64 1.78 3in0A1 LEU 120 HG -0.04 -0.05 0.12 -0.04 1.64 1.63 3in0A1 LEU 120 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.69 3in0A1 LEU 120 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 3in0A1 GLN 121 H -0.12 0.74 0.22 -0.55 8.47 8.77 3in0A1 GLN 121 HA -0.21 0.12 0.84 -0.75 4.36 4.35 3in0A1 GLN 121 HB2 -0.29 0.09 0.02 -0.04 2.15 1.94 3in0A1 GLN 121 HB3 -0.92 -0.13 0.05 -0.04 2.02 0.98 3in0A1 GLN 121 HG2 -1.05 -0.07 -0.38 -0.04 2.40 0.86 3in0A1 GLN 121 HG3 -0.44 0.21 -0.44 -0.04 2.39 1.68 3in0A1 GLN 121 HE21 0.33 0.03 -0.12 -0.04 6.97 7.17 3in0A1 GLN 121 HE22 -0.18 0.07 -0.11 -0.04 7.69 7.44 3in0A1 LYS 122 H -0.02 0.47 0.11 -0.55 8.42 8.42 3in0A1 LYS 122 HA -0.03 0.15 0.68 -0.75 4.32 4.36 3in0A1 LYS 122 HB2 -0.07 -0.04 0.21 -0.04 1.87 1.93 3in0A1 LYS 122 HB3 -0.04 0.14 -0.10 -0.04 1.79 1.75 3in0A1 LYS 122 HG2 -0.11 -0.03 -0.37 -0.04 1.46 0.91 3in0A1 LYS 122 HG3 -0.10 -0.10 -0.08 -0.04 1.46 1.14 3in0A1 LYS 122 HD2 -0.06 0.60 -0.22 -0.04 1.69 1.97 3in0A1 LYS 122 HD3 -0.06 -0.03 -0.18 -0.04 1.68 1.37 3in0A1 LYS 122 HE2 -0.05 -0.09 -0.06 -0.04 2.99 2.75 3in0A1 LYS 122 HE3 -0.07 -0.12 -0.08 -0.04 2.99 2.68 3in0A1 GLY 123 H -0.45 0.45 0.36 -0.55 8.43 8.24 3in0A1 GLY 123 HA2 -0.23 0.08 0.51 -0.51 4.01 3.86 3in0A1 GLY 123 HA3 -0.89 0.03 0.39 -0.51 4.01 3.04 3in0A1 THR 124 H 0.06 0.54 0.30 -0.55 8.28 8.63 3in0A1 THR 124 HA 0.09 0.29 1.01 -0.75 4.39 5.02 3in0A1 THR 124 HB 0.10 0.02 0.02 -0.04 4.32 4.42 3in0A1 THR 124 HG23 0.03 0.01 0.05 -0.04 1.22 1.26 3in0A1 LEU 125 H 0.25 0.58 0.19 -0.55 8.37 8.85 3in0A1 LEU 125 HA 0.27 0.28 0.98 -0.75 4.35 5.12 3in0A1 LEU 125 HB2 0.44 -0.03 -0.19 -0.04 1.64 1.82 3in0A1 LEU 125 HB3 0.29 -0.05 -0.08 -0.04 1.64 1.75 3in0A1 LEU 125 HG 0.15 0.09 -0.25 -0.04 1.64 1.59 3in0A1 LEU 125 HD13 0.51 -0.01 -0.25 -0.04 0.93 1.14 3in0A1 LEU 125 HD23 0.12 -0.02 -0.33 -0.04 0.89 0.62 3in0A1 THR 126 H 0.10 0.90 0.32 -0.55 8.28 9.05 3in0A1 THR 126 HA 0.11 0.18 1.04 -0.75 4.39 4.97 3in0A1 THR 126 HB 0.05 -0.03 0.07 -0.04 4.32 4.36 3in0A1 THR 126 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 3in0A1 LEU 127 H 0.08 0.24 0.08 -0.55 8.37 8.22 3in0A1 LEU 127 HA -0.04 0.23 0.60 -0.75 4.35 4.39 3in0A1 LEU 127 HB2 0.09 0.01 0.09 -0.04 1.64 1.78 3in0A1 LEU 127 HB3 0.05 -0.05 0.24 -0.04 1.64 1.85 3in0A1 LEU 127 HG -0.00 0.01 0.00 -0.04 1.64 1.61 3in0A1 LEU 127 HD13 0.05 -0.00 0.04 -0.04 0.93 0.97 3in0A1 LEU 127 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.82 3in0A1 LYS 128 H -0.02 0.31 -0.29 -0.55 8.42 7.86 3in0A1 LYS 128 HA 0.01 0.11 0.29 -0.75 4.32 3.98 3in0A1 LYS 128 HB2 0.00 0.02 0.03 -0.04 1.87 1.88 3in0A1 LYS 128 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 3in0A1 LYS 128 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.29 3in0A1 LYS 128 HG3 -0.03 0.07 -0.15 -0.04 1.46 1.31 3in0A1 LYS 128 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.55 3in0A1 LYS 128 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 3in0A1 LYS 128 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 3in0A1 LYS 128 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86