============================================================================= 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 3 1.000 12.581 132.150 129.295 -99.200 -91.000 TYR 54 0.840 32.641 120.820 135.173 -99.200 -91.000 TYR 66 0.840 36.609 125.460 125.171 -99.200 -91.000 PHE 67 1.000 31.692 132.369 128.352 -99.200 -91.000 TYR 68 0.840 33.082 125.218 131.024 -99.200 -91.000 PHE 76 1.000 21.320 122.392 134.798 -99.200 -91.000 HIS 86 0.900 25.837 125.114 119.884 -99.200 -91.000 PHE 95 1.000 21.856 127.744 124.551 -99.200 -91.000 TYR 101 0.840 15.832 132.528 135.195 -99.200 -91.000 TYR 106 0.840 10.065 131.897 136.534 -99.200 -91.000 PHE 126 1.000 26.158 114.605 146.925 -99.200 -91.000 TRP 142 1.040 25.662 130.224 144.964 -99.200 -91.000 TRP6 142 1.020 27.428 130.717 143.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yi2J1 ALA 4 HA -0.03 -0.14 0.18 -0.75 4.34 3.59 1yi2J1 ALA 4 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1yi2J1 GLU 5 H -0.09 0.02 0.01 -0.55 8.60 7.99 1yi2J1 GLU 5 HA -0.03 -0.11 0.36 -0.75 4.29 3.75 1yi2J1 GLU 5 HB2 0.02 0.21 -0.14 -0.04 2.09 2.15 1yi2J1 GLU 5 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 1yi2J1 GLU 5 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.24 1yi2J1 GLU 5 HG3 -0.03 -0.03 -0.12 -0.04 2.34 2.12 1yi2J1 PHE 6 H 0.17 0.13 -0.04 -0.55 8.34 8.04 1yi2J1 PHE 6 HA 0.06 0.18 0.63 -0.75 4.62 4.74 1yi2J1 PHE 6 HB2 0.17 0.11 -0.40 -0.04 3.15 2.98 1yi2J1 PHE 6 HB3 0.29 -0.10 0.01 -0.04 3.06 3.22 1yi2J1 PHE 6 HD2 0.14 -0.01 -0.10 -0.04 7.28 7.27 1yi2J1 PHE 6 HE2 0.01 0.11 -0.17 -0.04 7.38 7.30 1yi2J1 PHE 6 HZ -0.03 0.02 -0.49 -0.04 7.32 6.78 1yi2J1 ASP 7 H -0.09 0.22 -0.01 -0.55 8.40 7.97 1yi2J1 ASP 7 HA -0.01 0.03 0.40 -0.75 4.63 4.30 1yi2J1 ASP 7 HB2 -0.11 0.03 0.16 -0.04 2.71 2.74 1yi2J1 ASP 7 HB3 -0.09 0.03 0.12 -0.04 2.70 2.71 1yi2J1 ALA 8 H 0.00 0.46 0.29 -0.55 8.40 8.60 1yi2J1 ALA 8 HA -0.26 0.06 0.35 -0.75 4.34 3.73 1yi2J1 ALA 8 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.32 1yi2J1 ASP 9 H -0.12 0.21 0.34 -0.55 8.40 8.28 1yi2J1 ASP 9 HA -0.06 0.02 0.43 -0.75 4.63 4.27 1yi2J1 ASP 9 HB2 -0.05 -0.00 0.20 -0.04 2.71 2.81 1yi2J1 ASP 9 HB3 -0.04 -0.03 0.12 -0.04 2.70 2.71 1yi2J1 VAL 10 H -0.07 0.41 -0.11 -0.55 8.24 7.93 1yi2J1 VAL 10 HA -0.06 0.15 0.76 -0.75 4.13 4.23 1yi2J1 VAL 10 HB -0.03 -0.00 -0.05 -0.04 2.12 2.00 1yi2J1 VAL 10 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.68 1yi2J1 VAL 10 HG23 -0.03 0.00 -0.27 -0.04 0.95 0.61 1yi2J1 ILE 11 H -0.08 0.22 0.09 -0.55 8.25 7.93 1yi2J1 ILE 11 HA -0.14 0.25 1.03 -0.75 4.18 4.56 1yi2J1 ILE 11 HB -0.15 -0.02 0.07 -0.04 1.89 1.75 1yi2J1 ILE 11 HG12 -0.53 0.06 -0.11 -0.04 1.49 0.86 1yi2J1 ILE 11 HG13 -0.24 0.03 -0.33 -0.04 1.21 0.62 1yi2J1 ILE 11 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.48 1yi2J1 ILE 11 HD13 -0.46 -0.00 -0.09 -0.04 0.88 0.28 1yi2J1 VAL 12 H -0.06 0.68 0.30 -0.55 8.24 8.61 1yi2J1 VAL 12 HA -0.03 0.26 0.99 -0.75 4.13 4.60 1yi2J1 VAL 12 HB -0.06 -0.05 0.06 -0.04 2.12 2.03 1yi2J1 VAL 12 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 1yi2J1 VAL 12 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1yi2J1 ASP 13 H -0.02 0.74 0.13 -0.55 8.40 8.71 1yi2J1 ASP 13 HA -0.01 0.08 0.82 -0.75 4.63 4.76 1yi2J1 ASP 13 HB2 -0.01 -0.06 -0.14 -0.04 2.71 2.46 1yi2J1 ASP 13 HB3 -0.01 0.07 -0.15 -0.04 2.70 2.58 1yi2J1 ALA 14 H -0.00 0.64 0.19 -0.55 8.40 8.68 1yi2J1 ALA 14 HA 0.07 0.10 0.46 -0.75 4.34 4.21 1yi2J1 ALA 14 HB3 0.13 -0.00 -0.05 -0.04 1.41 1.44 1yi2J1 ARG 15 H 0.02 0.04 -0.19 -0.55 8.46 7.77 1yi2J1 ARG 15 HA 0.02 0.10 0.22 -0.75 4.34 3.92 1yi2J1 ARG 15 HB2 0.02 -0.06 0.09 -0.04 1.90 1.90 1yi2J1 ARG 15 HB3 0.01 0.01 0.02 -0.04 1.80 1.79 1yi2J1 ARG 15 HG2 0.00 0.03 -0.29 -0.04 1.67 1.38 1yi2J1 ARG 15 HG3 0.02 0.01 0.03 -0.04 1.67 1.68 1yi2J1 ARG 15 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 1yi2J1 ARG 15 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1yi2J1 ASP 16 H -0.01 0.58 0.37 -0.55 8.40 8.79 1yi2J1 ASP 16 HA -0.09 -0.02 0.37 -0.75 4.63 4.14 1yi2J1 ASP 16 HB2 -0.03 0.20 -0.15 -0.04 2.71 2.69 1yi2J1 ASP 16 HB3 -0.07 -0.03 0.34 -0.04 2.70 2.89 1yi2J1 CYS 17 H -0.00 0.48 0.10 -0.55 8.50 8.52 1yi2J1 CYS 17 HA -0.03 0.24 1.10 -0.75 4.58 5.14 1yi2J1 CYS 17 HB2 0.05 -0.00 0.06 -0.04 2.97 3.03 1yi2J1 CYS 17 HB3 0.03 -0.06 -0.06 -0.04 2.97 2.84 1yi2J1 ILE 18 H -0.02 0.78 0.28 -0.55 8.25 8.75 1yi2J1 ILE 18 HA -0.05 0.29 0.72 -0.75 4.18 4.39 1yi2J1 ILE 18 HB -0.02 0.06 0.25 -0.04 1.89 2.14 1yi2J1 ILE 18 HG12 -0.04 -0.08 -0.04 -0.04 1.49 1.29 1yi2J1 ILE 18 HG13 -0.05 0.06 -0.09 -0.04 1.21 1.08 1yi2J1 ILE 18 HG23 -0.02 -0.09 0.02 -0.04 0.93 0.80 1yi2J1 ILE 18 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1yi2J1 MET 19 H -0.10 0.60 0.44 -0.55 8.47 8.86 1yi2J1 MET 19 HA -0.29 0.02 0.36 -0.75 4.52 3.85 1yi2J1 MET 19 HB2 -0.33 0.01 0.09 -0.04 2.15 1.89 1yi2J1 MET 19 HB3 -0.20 -0.05 0.13 -0.04 2.03 1.87 1yi2J1 MET 19 HG2 -0.47 0.04 -0.35 -0.04 2.63 1.81 1yi2J1 MET 19 HG3 -1.44 -0.02 -0.03 -0.04 2.56 1.03 1yi2J1 MET 19 HE3 -0.31 -0.01 -0.19 -0.04 2.10 1.55 1yi2J1 GLY 20 H -0.09 0.10 -0.09 -0.55 8.43 7.81 1yi2J1 GLY 20 HA2 -0.06 0.11 0.37 -0.51 4.01 3.92 1yi2J1 GLY 20 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 1yi2J1 ARG 21 H -0.01 0.16 -0.13 -0.55 8.46 7.92 1yi2J1 ARG 21 HA 0.01 0.06 0.43 -0.75 4.34 4.10 1yi2J1 ARG 21 HB2 0.00 0.07 0.19 -0.04 1.90 2.12 1yi2J1 ARG 21 HB3 0.01 0.07 -0.00 -0.04 1.80 1.84 1yi2J1 ARG 21 HG2 0.00 0.02 0.05 -0.04 1.67 1.71 1yi2J1 ARG 21 HG3 -0.00 -0.13 0.05 -0.04 1.67 1.54 1yi2J1 ARG 21 HD2 -0.01 -0.08 0.10 -0.04 3.22 3.20 1yi2J1 ARG 21 HD3 -0.00 0.28 0.14 -0.04 3.22 3.59 1yi2J1 VAL 22 H 0.04 0.48 -0.17 -0.55 8.24 8.04 1yi2J1 VAL 22 HA 0.08 0.03 0.37 -0.75 4.13 3.85 1yi2J1 VAL 22 HB 0.34 0.08 0.08 -0.04 2.12 2.59 1yi2J1 VAL 22 HG13 0.17 -0.02 -0.18 -0.04 0.97 0.90 1yi2J1 VAL 22 HG23 0.11 0.04 -0.15 -0.04 0.95 0.90 1yi2J1 ALA 23 H 0.13 0.72 0.01 -0.55 8.40 8.72 1yi2J1 ALA 23 HA 0.26 -0.05 0.26 -0.75 4.34 4.06 1yi2J1 ALA 23 HB3 0.09 0.03 -0.01 -0.04 1.41 1.48 1yi2J1 SER 24 H 0.05 0.65 -0.21 -0.55 8.46 8.41 1yi2J1 SER 24 HA 0.04 0.04 0.40 -0.75 4.49 4.22 1yi2J1 SER 24 HB2 0.02 -0.01 0.10 -0.04 3.95 4.03 1yi2J1 SER 24 HB3 0.03 0.09 0.15 -0.04 3.93 4.16 1yi2J1 GLN 25 H 0.05 0.47 -0.22 -0.55 8.47 8.22 1yi2J1 GLN 25 HA 0.03 0.02 0.53 -0.75 4.36 4.19 1yi2J1 GLN 25 HB2 0.04 0.19 0.21 -0.04 2.15 2.55 1yi2J1 GLN 25 HB3 0.03 -0.09 -0.04 -0.04 2.02 1.87 1yi2J1 GLN 25 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 1yi2J1 GLN 25 HG3 0.02 0.04 0.02 -0.04 2.39 2.44 1yi2J1 GLN 25 HE21 0.01 -0.11 -0.00 -0.04 6.97 6.83 1yi2J1 GLN 25 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1yi2J1 VAL 26 H 0.07 0.60 -0.06 -0.55 8.24 8.30 1yi2J1 VAL 26 HA 0.04 -0.01 0.33 -0.75 4.13 3.73 1yi2J1 VAL 26 HB 0.09 0.11 -0.00 -0.04 2.12 2.28 1yi2J1 VAL 26 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1yi2J1 VAL 26 HG23 0.04 0.03 -0.15 -0.04 0.95 0.82 1yi2J1 ALA 27 H 0.07 0.54 -0.29 -0.55 8.40 8.17 1yi2J1 ALA 27 HA 0.08 0.03 0.35 -0.75 4.34 4.04 1yi2J1 ALA 27 HB3 0.06 0.06 0.03 -0.04 1.41 1.52 1yi2J1 GLU 28 H 0.04 0.43 -0.08 -0.55 8.60 8.44 1yi2J1 GLU 28 HA 0.03 0.01 0.37 -0.75 4.29 3.95 1yi2J1 GLU 28 HB2 0.03 0.04 0.16 -0.04 2.09 2.27 1yi2J1 GLU 28 HB3 0.03 0.13 0.21 -0.04 1.99 2.31 1yi2J1 GLU 28 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1yi2J1 GLU 28 HG3 0.02 -0.00 -0.25 -0.04 2.34 2.07 1yi2J1 GLN 29 H 0.03 0.47 -0.32 -0.55 8.47 8.10 1yi2J1 GLN 29 HA 0.02 0.04 0.45 -0.75 4.36 4.11 1yi2J1 GLN 29 HB2 0.02 0.11 0.06 -0.04 2.15 2.31 1yi2J1 GLN 29 HB3 0.01 -0.06 -0.11 -0.04 2.02 1.82 1yi2J1 GLN 29 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.30 1yi2J1 GLN 29 HG3 0.01 0.08 -0.01 -0.04 2.39 2.43 1yi2J1 GLN 29 HE21 0.00 -0.08 -0.11 -0.04 6.97 6.74 1yi2J1 GLN 29 HE22 0.01 0.04 -0.10 -0.04 7.69 7.60 1yi2J1 ALA 30 H 0.04 0.60 -0.07 -0.55 8.40 8.42 1yi2J1 ALA 30 HA 0.03 0.33 0.45 -0.75 4.34 4.40 1yi2J1 ALA 30 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1yi2J1 LEU 31 H 0.04 0.55 -0.34 -0.55 8.37 8.07 1yi2J1 LEU 31 HA 0.04 0.04 0.51 -0.75 4.35 4.18 1yi2J1 LEU 31 HB2 0.03 0.18 0.07 -0.04 1.64 1.88 1yi2J1 LEU 31 HB3 0.03 -0.09 0.05 -0.04 1.64 1.59 1yi2J1 LEU 31 HG 0.05 0.04 -0.02 -0.04 1.64 1.68 1yi2J1 LEU 31 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1yi2J1 LEU 31 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1yi2J1 ASP 32 H 0.02 0.36 -0.56 -0.55 8.40 7.67 1yi2J1 ASP 32 HA 0.01 0.09 0.75 -0.75 4.63 4.73 1yi2J1 ASP 32 HB2 0.01 0.09 0.22 -0.04 2.71 2.99 1yi2J1 ASP 32 HB3 0.01 -0.10 0.18 -0.04 2.70 2.75 1yi2J1 GLY 33 H 0.02 0.38 -0.50 -0.55 8.43 7.78 1yi2J1 GLY 33 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1yi2J1 GLY 33 HA3 -0.00 0.09 0.72 -0.51 4.01 4.31 1yi2J1 GLU 34 H 0.00 0.34 -0.17 -0.55 8.60 8.23 1yi2J1 GLU 34 HA -0.02 -0.00 0.44 -0.75 4.29 3.96 1yi2J1 GLU 34 HB2 0.00 -0.03 -0.32 -0.04 2.09 1.70 1yi2J1 GLU 34 HB3 -0.01 -0.03 -0.17 -0.04 1.99 1.73 1yi2J1 GLU 34 HG2 -0.00 0.08 -0.11 -0.04 2.34 2.27 1yi2J1 GLU 34 HG3 -0.00 -0.07 -0.07 -0.04 2.34 2.15 1yi2J1 THR 35 H -0.06 0.03 0.27 -0.55 8.28 7.97 1yi2J1 THR 35 HA -0.04 0.44 0.88 -0.75 4.39 4.91 1yi2J1 THR 35 HB -0.19 -0.37 0.36 -0.04 4.32 4.09 1yi2J1 THR 35 HG23 -0.59 0.02 -0.17 -0.04 1.22 0.44 1yi2J1 VAL 36 H 0.10 0.71 0.39 -0.55 8.24 8.89 1yi2J1 VAL 36 HA 0.01 0.26 1.19 -0.75 4.13 4.84 1yi2J1 VAL 36 HB 0.04 0.01 0.00 -0.04 2.12 2.12 1yi2J1 VAL 36 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1yi2J1 VAL 36 HG23 0.01 0.06 -0.40 -0.04 0.95 0.58 1yi2J1 ALA 37 H 0.02 0.50 0.34 -0.55 8.40 8.71 1yi2J1 ALA 37 HA 0.15 0.39 1.10 -0.75 4.34 5.24 1yi2J1 ALA 37 HB3 0.24 -0.01 0.05 -0.04 1.41 1.65 1yi2J1 VAL 38 H -0.07 0.63 0.36 -0.55 8.24 8.61 1yi2J1 VAL 38 HA -0.12 0.12 0.88 -0.75 4.13 4.26 1yi2J1 VAL 38 HB -0.43 -0.05 0.15 -0.04 2.12 1.75 1yi2J1 VAL 38 HG13 -0.76 -0.02 -0.13 -0.04 0.97 0.02 1yi2J1 VAL 38 HG23 -0.29 0.02 -0.14 -0.04 0.95 0.50 1yi2J1 VAL 39 H -0.06 0.77 0.41 -0.55 8.24 8.81 1yi2J1 VAL 39 HA 0.07 0.20 1.03 -0.75 4.13 4.68 1yi2J1 VAL 39 HB -0.01 0.14 0.05 -0.04 2.12 2.26 1yi2J1 VAL 39 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 1yi2J1 VAL 39 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 1yi2J1 ASN 40 H 0.04 0.75 0.17 -0.55 8.53 8.94 1yi2J1 ASN 40 HA 0.01 -0.22 0.47 -0.75 4.76 4.26 1yi2J1 ASN 40 HB2 0.01 0.09 0.11 -0.04 2.88 3.05 1yi2J1 ASN 40 HB3 0.01 -0.05 0.23 -0.04 2.79 2.94 1yi2J1 ASN 40 HD21 0.02 0.09 -0.11 -0.04 7.03 6.99 1yi2J1 ASN 40 HD22 0.01 -0.04 -0.15 -0.04 7.74 7.53 1yi2J1 ALA 41 H -0.04 0.62 0.12 -0.55 8.40 8.56 1yi2J1 ALA 41 HA 0.06 0.09 0.28 -0.75 4.34 4.02 1yi2J1 ALA 41 HB3 -0.05 0.04 -0.08 -0.04 1.41 1.28 1yi2J1 GLU 42 H -0.20 0.05 -0.14 -0.55 8.60 7.76 1yi2J1 GLU 42 HA -0.44 0.02 0.33 -0.75 4.29 3.44 1yi2J1 GLU 42 HB2 -1.16 0.01 0.14 -0.04 2.09 1.03 1yi2J1 GLU 42 HB3 -0.88 -0.03 0.11 -0.04 1.99 1.15 1yi2J1 GLU 42 HG2 -0.07 0.10 -0.28 -0.04 2.34 2.04 1yi2J1 GLU 42 HG3 0.02 0.13 -0.02 -0.04 2.34 2.43 1yi2J1 ARG 43 H -0.05 0.45 -0.60 -0.55 8.46 7.70 1yi2J1 ARG 43 HA 0.00 0.16 1.00 -0.75 4.34 4.75 1yi2J1 ARG 43 HB2 0.01 0.09 0.13 -0.04 1.90 2.10 1yi2J1 ARG 43 HB3 0.02 -0.07 0.24 -0.04 1.80 1.95 1yi2J1 ARG 43 HG2 0.05 0.05 -0.00 -0.04 1.67 1.73 1yi2J1 ARG 43 HG3 0.03 -0.12 -0.16 -0.04 1.67 1.38 1yi2J1 ARG 43 HD2 0.04 -0.03 0.02 -0.04 3.22 3.21 1yi2J1 ARG 43 HD3 0.04 0.01 0.04 -0.04 3.22 3.26 1yi2J1 ALA 44 H 0.01 0.48 -0.07 -0.55 8.40 8.28 1yi2J1 ALA 44 HA 0.05 0.25 0.56 -0.75 4.34 4.45 1yi2J1 ALA 44 HB3 0.13 -0.02 0.14 -0.04 1.41 1.63 1yi2J1 VAL 45 H -0.03 0.72 0.43 -0.55 8.24 8.82 1yi2J1 VAL 45 HA 0.01 0.23 1.09 -0.75 4.13 4.71 1yi2J1 VAL 45 HB -0.03 0.01 -0.29 -0.04 2.12 1.77 1yi2J1 VAL 45 HG13 -0.15 0.01 -0.34 -0.04 0.97 0.44 1yi2J1 VAL 45 HG23 0.07 0.07 -0.17 -0.04 0.95 0.88 1yi2J1 ILE 46 H 0.06 0.54 0.30 -0.55 8.25 8.59 1yi2J1 ILE 46 HA -0.01 0.07 0.93 -0.75 4.18 4.43 1yi2J1 ILE 46 HB -0.00 -0.00 0.10 -0.04 1.89 1.94 1yi2J1 ILE 46 HG12 0.01 -0.10 -0.07 -0.04 1.49 1.29 1yi2J1 ILE 46 HG13 0.04 0.30 -0.52 -0.04 1.21 0.99 1yi2J1 ILE 46 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.64 1yi2J1 ILE 46 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.82 1yi2J1 THR 47 H 0.03 0.09 0.13 -0.55 8.28 7.98 1yi2J1 THR 47 HA 0.16 0.09 0.62 -0.75 4.39 4.50 1yi2J1 THR 47 HB 0.04 0.01 -0.04 -0.04 4.32 4.29 1yi2J1 THR 47 HG23 0.07 0.01 0.12 -0.04 1.22 1.38 1yi2J1 GLY 48 H 0.08 0.60 0.21 -0.55 8.43 8.77 1yi2J1 GLY 48 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 1yi2J1 GLY 48 HA3 0.03 0.22 0.85 -0.51 4.01 4.61 1yi2J1 ARG 49 H 0.01 0.17 0.10 -0.55 8.46 8.19 1yi2J1 ARG 49 HA -0.01 0.10 0.55 -0.75 4.34 4.22 1yi2J1 ARG 49 HB2 0.00 0.08 0.13 -0.04 1.90 2.08 1yi2J1 ARG 49 HB3 0.00 -0.03 0.21 -0.04 1.80 1.94 1yi2J1 ARG 49 HG2 -0.01 -0.22 -0.09 -0.04 1.67 1.32 1yi2J1 ARG 49 HG3 -0.01 0.08 0.05 -0.04 1.67 1.75 1yi2J1 ARG 49 HD2 -0.00 0.08 0.03 -0.04 3.22 3.28 1yi2J1 ARG 49 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 1yi2J1 GLU 50 H -0.03 0.26 0.18 -0.55 8.60 8.47 1yi2J1 GLU 50 HA -0.01 0.05 0.20 -0.75 4.29 3.78 1yi2J1 GLU 50 HB2 -0.05 0.12 0.11 -0.04 2.09 2.22 1yi2J1 GLU 50 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.00 1yi2J1 GLU 50 HG2 -0.01 0.02 -0.29 -0.04 2.34 2.02 1yi2J1 GLU 50 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1yi2J1 GLU 51 H -0.01 0.07 -0.25 -0.55 8.60 7.87 1yi2J1 GLU 51 HA 0.00 0.10 0.35 -0.75 4.29 3.98 1yi2J1 GLU 51 HB2 -0.00 -0.07 0.05 -0.04 2.09 2.03 1yi2J1 GLU 51 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.99 1yi2J1 GLU 51 HG2 -0.01 0.05 0.01 -0.04 2.34 2.36 1yi2J1 GLU 51 HG3 -0.01 0.06 0.02 -0.04 2.34 2.38 1yi2J1 GLN 52 H 0.01 0.17 -0.14 -0.55 8.47 7.96 1yi2J1 GLN 52 HA 0.01 0.10 0.47 -0.75 4.36 4.18 1yi2J1 GLN 52 HB2 0.00 0.04 0.06 -0.04 2.15 2.21 1yi2J1 GLN 52 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 1yi2J1 GLN 52 HG2 0.01 -0.09 0.07 -0.04 2.40 2.34 1yi2J1 GLN 52 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 1yi2J1 GLN 52 HE21 0.01 0.04 -0.05 -0.04 6.97 6.93 1yi2J1 GLN 52 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.58 1yi2J1 ILE 53 H 0.03 0.42 -0.14 -0.55 8.25 8.01 1yi2J1 ILE 53 HA 0.10 0.02 0.31 -0.75 4.18 3.86 1yi2J1 ILE 53 HB 0.03 0.05 0.03 -0.04 1.89 1.95 1yi2J1 ILE 53 HG12 0.07 0.02 -0.10 -0.04 1.49 1.44 1yi2J1 ILE 53 HG13 0.04 0.00 -0.20 -0.04 1.21 1.01 1yi2J1 ILE 53 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.73 1yi2J1 ILE 53 HD13 0.03 0.01 -0.47 -0.04 0.88 0.41 1yi2J1 VAL 54 H 0.04 0.65 -0.07 -0.55 8.24 8.31 1yi2J1 VAL 54 HA 0.08 -0.02 0.33 -0.75 4.13 3.76 1yi2J1 VAL 54 HB 0.02 0.12 0.07 -0.04 2.12 2.30 1yi2J1 VAL 54 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1yi2J1 VAL 54 HG23 0.00 -0.01 0.01 -0.04 0.95 0.92 1yi2J1 GLU 55 H 0.03 0.34 -0.42 -0.55 8.60 8.00 1yi2J1 GLU 55 HA 0.01 0.01 0.40 -0.75 4.29 3.95 1yi2J1 GLU 55 HB2 0.00 0.17 0.24 -0.04 2.09 2.47 1yi2J1 GLU 55 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 1yi2J1 GLU 55 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.30 1yi2J1 GLU 55 HG3 0.01 0.30 0.12 -0.04 2.34 2.73 1yi2J1 LYS 56 H 0.03 0.53 -0.06 -0.55 8.42 8.36 1yi2J1 LYS 56 HA -0.10 0.01 0.42 -0.75 4.32 3.90 1yi2J1 LYS 56 HB2 -0.05 -0.00 0.13 -0.04 1.87 1.91 1yi2J1 LYS 56 HB3 -0.08 0.08 0.15 -0.04 1.79 1.90 1yi2J1 LYS 56 HG2 -0.36 0.00 -0.14 -0.04 1.46 0.93 1yi2J1 LYS 56 HG3 -0.16 -0.02 0.03 -0.04 1.46 1.27 1yi2J1 LYS 56 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.53 1yi2J1 LYS 56 HD3 -0.19 -0.01 -0.04 -0.04 1.68 1.39 1yi2J1 LYS 56 HE2 -0.19 0.02 -0.04 -0.04 2.99 2.73 1yi2J1 LYS 56 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.81 1yi2J1 TYR 57 H 0.20 0.40 -0.10 -0.55 8.29 8.24 1yi2J1 TYR 57 HA -0.22 0.04 0.43 -0.75 4.56 4.06 1yi2J1 TYR 57 HB2 -0.01 0.06 0.07 -0.04 3.06 3.14 1yi2J1 TYR 57 HB3 0.02 0.03 -0.03 -0.04 2.98 2.95 1yi2J1 TYR 57 HD2 0.10 0.20 -0.04 -0.04 7.15 7.37 1yi2J1 TYR 57 HE2 0.07 -0.02 -0.08 -0.04 6.85 6.79 1yi2J1 GLU 58 H 0.05 0.61 -0.14 -0.55 8.60 8.58 1yi2J1 GLU 58 HA 0.03 0.06 0.49 -0.75 4.29 4.11 1yi2J1 GLU 58 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 1yi2J1 GLU 58 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1yi2J1 GLU 58 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 1yi2J1 GLU 58 HG3 0.05 0.12 -0.02 -0.04 2.34 2.44 1yi2J1 LYS 59 H -0.07 0.56 -0.16 -0.55 8.42 8.20 1yi2J1 LYS 59 HA -0.07 0.00 0.44 -0.75 4.32 3.94 1yi2J1 LYS 59 HB2 -0.08 0.03 0.14 -0.04 1.87 1.92 1yi2J1 LYS 59 HB3 -0.14 0.15 0.19 -0.04 1.79 1.96 1yi2J1 LYS 59 HG2 -0.10 -0.05 -0.01 -0.04 1.46 1.26 1yi2J1 LYS 59 HG3 -0.14 -0.00 -0.17 -0.04 1.46 1.11 1yi2J1 LYS 59 HD2 -0.08 -0.01 0.07 -0.04 1.69 1.63 1yi2J1 LYS 59 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1yi2J1 LYS 59 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1yi2J1 LYS 59 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.81 1yi2J1 ARG 60 H -0.24 0.43 -0.16 -0.55 8.46 7.94 1yi2J1 ARG 60 HA -0.31 -0.03 0.34 -0.75 4.34 3.58 1yi2J1 ARG 60 HB2 -0.69 0.14 0.10 -0.04 1.90 1.41 1yi2J1 ARG 60 HB3 -0.75 -0.03 -0.01 -0.04 1.80 0.98 1yi2J1 ARG 60 HG2 -0.37 -0.06 0.01 -0.04 1.67 1.22 1yi2J1 ARG 60 HG3 -0.40 0.19 0.09 -0.04 1.67 1.51 1yi2J1 ARG 60 HD2 -0.90 -0.05 -0.08 -0.04 3.22 2.15 1yi2J1 ARG 60 HD3 -1.00 -0.00 -0.04 -0.04 3.22 2.13 1yi2J1 VAL 61 H -0.08 0.27 -0.45 -0.55 8.24 7.43 1yi2J1 VAL 61 HA 0.09 0.05 0.57 -0.75 4.13 4.09 1yi2J1 VAL 61 HB 0.03 0.12 0.22 -0.04 2.12 2.44 1yi2J1 VAL 61 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.90 1yi2J1 VAL 61 HG23 0.13 0.03 0.02 -0.04 0.95 1.09 1yi2J1 ASP 62 H -0.04 0.39 -0.04 -0.55 8.40 8.17 1yi2J1 ASP 62 HA 0.00 -0.00 0.37 -0.75 4.63 4.25 1yi2J1 ASP 62 HB2 -0.05 0.04 0.15 -0.04 2.71 2.82 1yi2J1 ASP 62 HB3 -0.02 -0.11 0.07 -0.04 2.70 2.60 1yi2J1 ILE 63 H -0.11 0.35 -0.28 -0.55 8.25 7.65 1yi2J1 ILE 63 HA -0.09 -0.05 0.48 -0.75 4.18 3.76 1yi2J1 ILE 63 HB -0.39 0.15 0.07 -0.04 1.89 1.67 1yi2J1 ILE 63 HG12 -0.17 -0.08 0.00 -0.04 1.49 1.21 1yi2J1 ILE 63 HG13 -0.18 0.21 -0.02 -0.04 1.21 1.18 1yi2J1 ILE 63 HG23 -0.38 -0.05 -0.12 -0.04 0.93 0.35 1yi2J1 ILE 63 HD13 -0.31 -0.04 -0.08 -0.04 0.88 0.41 1yi2J1 GLY 64 H -0.04 0.14 0.22 -0.55 8.43 8.20 1yi2J1 GLY 64 HA2 0.12 -0.06 0.23 -0.51 4.01 3.79 1yi2J1 GLY 64 HA3 0.09 0.23 0.67 -0.51 4.01 4.48 1yi2J1 ASN 65 H 0.08 0.31 0.21 -0.55 8.53 8.58 1yi2J1 ASN 65 HA 0.03 0.15 0.39 -0.75 4.76 4.57 1yi2J1 ASN 65 HB2 0.03 -0.18 0.22 -0.04 2.88 2.90 1yi2J1 ASN 65 HB3 0.02 0.27 0.16 -0.04 2.79 3.21 1yi2J1 ASN 65 HD21 0.05 0.05 -0.14 -0.04 7.03 6.94 1yi2J1 ASN 65 HD22 0.02 0.10 -0.12 -0.04 7.74 7.70 1yi2J1 ASP 66 H 0.03 0.16 0.14 -0.55 8.40 8.18 1yi2J1 ASP 66 HA 0.03 0.13 0.38 -0.75 4.63 4.41 1yi2J1 ASP 66 HB2 0.02 -0.05 0.15 -0.04 2.71 2.79 1yi2J1 ASP 66 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 1yi2J1 ASN 67 H 0.04 0.01 -0.11 -0.55 8.53 7.93 1yi2J1 ASN 67 HA 0.03 0.06 0.41 -0.75 4.76 4.50 1yi2J1 ASN 67 HB2 0.03 -0.05 0.08 -0.04 2.88 2.90 1yi2J1 ASN 67 HB3 0.05 -0.03 -0.00 -0.04 2.79 2.77 1yi2J1 ASN 67 HD21 0.03 0.00 0.02 -0.04 7.03 7.03 1yi2J1 ASN 67 HD22 0.02 -0.05 0.03 -0.04 7.74 7.71 1yi2J1 GLY 68 H 0.07 -0.16 -0.46 -0.55 8.43 7.34 1yi2J1 GLY 68 HA2 0.10 0.00 0.34 -0.51 4.01 3.95 1yi2J1 GLY 68 HA3 0.08 0.21 0.58 -0.51 4.01 4.37 1yi2J1 TYR 69 H 0.19 0.23 0.00 -0.55 8.29 8.16 1yi2J1 TYR 69 HA 0.08 0.14 0.67 -0.75 4.56 4.69 1yi2J1 TYR 69 HB2 0.03 -0.14 -0.23 -0.04 3.06 2.68 1yi2J1 TYR 69 HB3 0.04 0.30 0.04 -0.04 2.98 3.32 1yi2J1 TYR 69 HD2 0.03 0.06 -0.08 -0.04 7.15 7.13 1yi2J1 TYR 69 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.72 1yi2J1 PHE 70 H 0.12 0.14 -0.04 -0.55 8.34 8.01 1yi2J1 PHE 70 HA 0.07 0.09 0.53 -0.75 4.62 4.55 1yi2J1 PHE 70 HB2 -0.00 0.00 0.07 -0.04 3.15 3.18 1yi2J1 PHE 70 HB3 -0.05 -0.01 0.14 -0.04 3.06 3.10 1yi2J1 PHE 70 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 1yi2J1 PHE 70 HE2 -0.04 -0.03 -0.08 -0.04 7.38 7.19 1yi2J1 PHE 70 HZ -0.04 -0.11 -0.07 -0.04 7.32 7.06 1yi2J1 TYR 71 H -0.11 0.30 0.24 -0.55 8.29 8.17 1yi2J1 TYR 71 HA -0.44 0.18 0.97 -0.75 4.56 4.51 1yi2J1 TYR 71 HB2 0.12 0.09 -0.13 -0.04 3.06 3.10 1yi2J1 TYR 71 HB3 -0.03 0.03 -0.03 -0.04 2.98 2.90 1yi2J1 TYR 71 HD2 0.01 0.02 -0.17 -0.04 7.15 6.97 1yi2J1 TYR 71 HE2 0.11 -0.05 -0.05 -0.04 6.85 6.81 1yi2J1 PRO 72 HA -0.33 -0.01 0.42 -0.51 4.44 4.01 1yi2J1 PRO 72 HB2 -0.18 -0.16 -0.11 -0.04 2.28 1.79 1yi2J1 PRO 72 HB3 -0.19 0.05 0.02 -0.04 2.02 1.85 1yi2J1 PRO 72 HG2 -0.78 0.03 -0.15 -0.04 2.03 1.09 1yi2J1 PRO 72 HG3 -0.40 0.11 -0.31 -0.04 2.03 1.38 1yi2J1 PRO 72 HD2 -1.65 0.15 0.15 -0.04 3.68 2.30 1yi2J1 PRO 72 HD3 -0.80 0.20 0.08 -0.04 3.65 3.09 1yi2J1 LYS 73 H -0.02 -0.03 0.21 -0.55 8.42 8.02 1yi2J1 LYS 73 HA 0.09 0.28 0.84 -0.75 4.32 4.76 1yi2J1 LYS 73 HB2 0.08 -0.10 0.04 -0.04 1.87 1.84 1yi2J1 LYS 73 HB3 0.09 0.01 -0.01 -0.04 1.79 1.83 1yi2J1 LYS 73 HG2 0.09 0.12 -0.09 -0.04 1.46 1.54 1yi2J1 LYS 73 HG3 0.04 -0.00 -0.03 -0.04 1.46 1.43 1yi2J1 LYS 73 HD2 0.07 -0.10 -0.06 -0.04 1.69 1.56 1yi2J1 LYS 73 HD3 0.07 0.15 -0.11 -0.04 1.68 1.75 1yi2J1 LYS 73 HE2 0.07 0.06 0.01 -0.04 2.99 3.09 1yi2J1 LYS 73 HE3 0.07 -0.02 0.00 -0.04 2.99 3.00 1yi2J1 ARG 74 H 0.03 -0.04 0.14 -0.55 8.46 8.04 1yi2J1 ARG 74 HA 0.08 0.19 0.49 -0.75 4.34 4.35 1yi2J1 ARG 74 HB2 0.03 -0.15 0.11 -0.04 1.90 1.84 1yi2J1 ARG 74 HB3 0.05 -0.02 0.11 -0.04 1.80 1.90 1yi2J1 ARG 74 HG2 0.12 -0.00 0.08 -0.04 1.67 1.83 1yi2J1 ARG 74 HG3 0.09 0.07 0.09 -0.04 1.67 1.88 1yi2J1 ARG 74 HD2 0.33 -0.04 0.06 -0.04 3.22 3.52 1yi2J1 ARG 74 HD3 0.20 0.04 0.06 -0.04 3.22 3.48 1yi2J1 PRO 75 HA -0.13 0.14 0.29 -0.51 4.44 4.23 1yi2J1 PRO 75 HB2 -0.28 -0.01 -0.34 -0.04 2.28 1.61 1yi2J1 PRO 75 HB3 -0.35 0.06 -0.23 -0.04 2.02 1.46 1yi2J1 PRO 75 HG2 -0.57 -0.01 -0.06 -0.04 2.03 1.35 1yi2J1 PRO 75 HG3 -1.41 0.02 0.00 -0.04 2.03 0.60 1yi2J1 PRO 75 HD2 -0.41 0.08 0.19 -0.04 3.68 3.49 1yi2J1 PRO 75 HD3 -0.53 0.24 0.14 -0.04 3.65 3.45 1yi2J1 ASP 76 H -0.11 0.03 -0.57 -0.55 8.40 7.20 1yi2J1 ASP 76 HA -0.07 0.06 0.18 -0.75 4.63 4.04 1yi2J1 ASP 76 HB2 -0.02 -0.07 0.03 -0.04 2.71 2.60 1yi2J1 ASP 76 HB3 -0.02 0.06 -0.00 -0.04 2.70 2.69 1yi2J1 GLY 77 H -0.02 0.06 -0.11 -0.55 8.43 7.82 1yi2J1 GLY 77 HA2 0.00 0.11 0.41 -0.51 4.01 4.02 1yi2J1 GLY 77 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 1yi2J1 ILE 78 H -0.06 0.45 -0.34 -0.55 8.25 7.75 1yi2J1 ILE 78 HA -0.11 0.12 0.22 -0.75 4.18 3.65 1yi2J1 ILE 78 HB -0.02 -0.07 -0.02 -0.04 1.89 1.74 1yi2J1 ILE 78 HG12 -0.05 0.18 -0.33 -0.04 1.49 1.24 1yi2J1 ILE 78 HG13 -0.04 -0.07 -0.33 -0.04 1.21 0.73 1yi2J1 ILE 78 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.78 1yi2J1 ILE 78 HD13 0.15 0.02 -0.13 -0.04 0.88 0.87 1yi2J1 PHE 79 H 0.12 0.40 -0.29 -0.55 8.34 8.02 1yi2J1 PHE 79 HA 0.00 0.00 0.32 -0.75 4.62 4.19 1yi2J1 PHE 79 HB2 -0.06 0.06 0.10 -0.04 3.15 3.21 1yi2J1 PHE 79 HB3 -0.05 0.09 0.02 -0.04 3.06 3.08 1yi2J1 PHE 79 HD2 -0.02 0.00 -0.02 -0.04 7.28 7.21 1yi2J1 PHE 79 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.30 1yi2J1 PHE 79 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 1yi2J1 LYS 80 H 0.11 0.30 -0.23 -0.55 8.42 8.05 1yi2J1 LYS 80 HA 0.18 0.05 0.43 -0.75 4.32 4.23 1yi2J1 LYS 80 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 1yi2J1 LYS 80 HB3 0.09 0.03 0.07 -0.04 1.79 1.94 1yi2J1 LYS 80 HG2 0.35 -0.01 -0.01 -0.04 1.46 1.75 1yi2J1 LYS 80 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 1yi2J1 LYS 80 HD2 -0.20 -0.13 0.05 -0.04 1.69 1.37 1yi2J1 LYS 80 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.53 1yi2J1 LYS 80 HE2 -1.31 -0.04 0.01 -0.04 2.99 1.61 1yi2J1 LYS 80 HE3 -0.48 0.16 0.03 -0.04 2.99 2.65 1yi2J1 ARG 81 H 0.03 0.84 -0.04 -0.55 8.46 8.73 1yi2J1 ARG 81 HA -0.03 0.03 0.45 -0.75 4.34 4.03 1yi2J1 ARG 81 HB2 -0.13 -0.02 0.08 -0.04 1.90 1.78 1yi2J1 ARG 81 HB3 -0.11 0.10 0.08 -0.04 1.80 1.84 1yi2J1 ARG 81 HG2 -0.09 0.03 -0.02 -0.04 1.67 1.55 1yi2J1 ARG 81 HG3 0.01 -0.03 -0.19 -0.04 1.67 1.43 1yi2J1 ARG 81 HD2 -0.09 0.00 -0.00 -0.04 3.22 3.09 1yi2J1 ARG 81 HD3 -0.15 -0.07 0.12 -0.04 3.22 3.08 1yi2J1 THR 82 H 0.07 0.41 -0.36 -0.55 8.28 7.85 1yi2J1 THR 82 HA 0.03 0.02 0.34 -0.75 4.39 4.04 1yi2J1 THR 82 HB 0.02 0.19 0.09 -0.04 4.32 4.58 1yi2J1 THR 82 HG23 -0.05 -0.04 -0.11 -0.04 1.22 0.97 1yi2J1 ILE 83 H 0.16 0.34 -0.33 -0.55 8.25 7.87 1yi2J1 ILE 83 HA 0.11 0.04 0.44 -0.75 4.18 4.02 1yi2J1 ILE 83 HB 0.26 0.16 0.14 -0.04 1.89 2.41 1yi2J1 ILE 83 HG12 0.24 -0.07 -0.01 -0.04 1.49 1.60 1yi2J1 ILE 83 HG13 0.37 0.19 0.04 -0.04 1.21 1.76 1yi2J1 ILE 83 HG23 0.19 -0.00 -0.18 -0.04 0.93 0.90 1yi2J1 ILE 83 HD13 0.10 -0.03 -0.13 -0.04 0.88 0.78 1yi2J1 ARG 84 H -0.00 0.54 -0.03 -0.55 8.46 8.42 1yi2J1 ARG 84 HA -0.49 -0.00 0.37 -0.75 4.34 3.46 1yi2J1 ARG 84 HB2 -0.63 0.07 0.16 -0.04 1.90 1.46 1yi2J1 ARG 84 HB3 -0.42 0.10 0.08 -0.04 1.80 1.52 1yi2J1 ARG 84 HG2 -1.27 -0.04 0.02 -0.04 1.67 0.34 1yi2J1 ARG 84 HG3 -1.78 -0.01 0.06 -0.04 1.67 -0.11 1yi2J1 ARG 84 HD2 -0.75 -0.01 -0.02 -0.04 3.22 2.40 1yi2J1 ARG 84 HD3 -0.54 -0.01 -0.01 -0.04 3.22 2.63 1yi2J1 GLY 85 H -0.07 0.39 -0.51 -0.55 8.43 7.69 1yi2J1 GLY 85 HA2 -0.04 0.00 0.38 -0.51 4.01 3.85 1yi2J1 GLY 85 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 1yi2J1 MET 86 H -0.00 0.62 -0.59 -0.55 8.47 7.95 1yi2J1 MET 86 HA 0.02 0.11 0.84 -0.75 4.52 4.74 1yi2J1 MET 86 HB2 0.05 0.12 0.07 -0.04 2.15 2.35 1yi2J1 MET 86 HB3 0.04 -0.09 0.15 -0.04 2.03 2.09 1yi2J1 MET 86 HG2 0.02 -0.04 -0.05 -0.04 2.63 2.52 1yi2J1 MET 86 HG3 0.02 0.07 -0.21 -0.04 2.56 2.39 1yi2J1 MET 86 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1yi2J1 LEU 87 H 0.01 0.55 -0.17 -0.55 8.37 8.22 1yi2J1 LEU 87 HA 0.04 0.20 0.91 -0.75 4.35 4.75 1yi2J1 LEU 87 HB2 0.02 -0.00 0.05 -0.04 1.64 1.67 1yi2J1 LEU 87 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 1yi2J1 LEU 87 HG 0.08 0.06 -0.34 -0.04 1.64 1.40 1yi2J1 LEU 87 HD13 0.20 -0.02 -0.14 -0.04 0.93 0.93 1yi2J1 LEU 87 HD23 0.07 0.03 -0.03 -0.04 0.89 0.92 1yi2J1 PRO 88 HA -0.03 0.16 0.56 -0.51 4.44 4.62 1yi2J1 PRO 88 HB2 -0.02 -0.10 0.24 -0.04 2.28 2.35 1yi2J1 PRO 88 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1yi2J1 PRO 88 HG2 0.02 -0.12 0.08 -0.04 2.03 1.97 1yi2J1 PRO 88 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1yi2J1 PRO 88 HD2 0.04 0.16 0.16 -0.04 3.68 3.99 1yi2J1 PRO 88 HD3 0.02 0.20 0.08 -0.04 3.65 3.91 1yi2J1 HIS 89 H 0.15 0.80 -0.38 -0.55 8.41 8.44 1yi2J1 HIS 89 HA -0.01 0.00 -0.11 -0.75 4.63 3.76 1yi2J1 HIS 89 HB2 -0.19 -0.01 0.08 -0.04 3.26 3.10 1yi2J1 HIS 89 HB3 -0.29 0.08 0.04 -0.04 3.20 2.99 1yi2J1 HIS 89 HD2 -0.10 -0.02 -0.13 -0.04 6.97 6.68 1yi2J1 HIS 89 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.59 1yi2J1 LYS 90 H -0.30 0.02 -0.72 -0.55 8.42 6.87 1yi2J1 LYS 90 HA -0.13 0.23 0.87 -0.75 4.32 4.54 1yi2J1 LYS 90 HB2 -0.23 -0.03 -0.02 -0.04 1.87 1.55 1yi2J1 LYS 90 HB3 -0.13 -0.01 0.09 -0.04 1.79 1.70 1yi2J1 LYS 90 HG2 -0.28 0.10 -0.14 -0.04 1.46 1.10 1yi2J1 LYS 90 HG3 -0.88 -0.03 -0.17 -0.04 1.46 0.34 1yi2J1 LYS 90 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.45 1yi2J1 LYS 90 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 1yi2J1 LYS 90 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1yi2J1 LYS 90 HE3 0.05 0.01 -0.06 -0.04 2.99 2.94 1yi2J1 LYS 91 H -0.07 0.57 0.13 -0.55 8.42 8.50 1yi2J1 LYS 91 HA -0.03 0.17 0.77 -0.75 4.32 4.48 1yi2J1 LYS 91 HB2 -0.02 0.17 0.22 -0.04 1.87 2.20 1yi2J1 LYS 91 HB3 -0.01 -0.13 0.10 -0.04 1.79 1.71 1yi2J1 LYS 91 HG2 -0.02 0.04 0.06 -0.04 1.46 1.49 1yi2J1 LYS 91 HG3 -0.04 -0.00 -0.00 -0.04 1.46 1.37 1yi2J1 LYS 91 HD2 -0.01 0.03 0.06 -0.04 1.69 1.72 1yi2J1 LYS 91 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 1yi2J1 LYS 91 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1yi2J1 LYS 91 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1yi2J1 GLN 92 H -0.00 0.17 0.15 -0.55 8.47 8.24 1yi2J1 GLN 92 HA 0.02 0.14 0.35 -0.75 4.36 4.11 1yi2J1 GLN 92 HB2 0.01 0.06 0.14 -0.04 2.15 2.31 1yi2J1 GLN 92 HB3 0.01 -0.09 0.19 -0.04 2.02 2.09 1yi2J1 GLN 92 HG2 0.02 0.03 -0.29 -0.04 2.40 2.12 1yi2J1 GLN 92 HG3 0.01 0.04 -0.00 -0.04 2.39 2.40 1yi2J1 GLN 92 HE21 0.01 0.01 0.00 -0.04 6.97 6.94 1yi2J1 GLN 92 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 1yi2J1 ARG 93 H 0.01 0.09 -0.02 -0.55 8.46 7.99 1yi2J1 ARG 93 HA 0.03 0.11 0.36 -0.75 4.34 4.08 1yi2J1 ARG 93 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1yi2J1 ARG 93 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1yi2J1 ARG 93 HG2 0.03 0.04 -0.09 -0.04 1.67 1.61 1yi2J1 ARG 93 HG3 0.02 0.03 0.06 -0.04 1.67 1.75 1yi2J1 ARG 93 HD2 0.01 0.07 0.03 -0.04 3.22 3.29 1yi2J1 ARG 93 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16 1yi2J1 GLY 94 H 0.02 -0.01 -0.47 -0.55 8.43 7.42 1yi2J1 GLY 94 HA2 0.06 0.04 0.27 -0.51 4.01 3.87 1yi2J1 GLY 94 HA3 0.04 0.27 0.00 -0.51 4.01 3.81 1yi2J1 ARG 95 H 0.06 0.68 -0.10 -0.55 8.46 8.54 1yi2J1 ARG 95 HA 0.20 0.02 0.42 -0.75 4.34 4.22 1yi2J1 ARG 95 HB2 0.07 0.14 -0.00 -0.04 1.90 2.07 1yi2J1 ARG 95 HB3 0.07 0.02 0.03 -0.04 1.80 1.88 1yi2J1 ARG 95 HG2 0.11 -0.03 -0.13 -0.04 1.67 1.57 1yi2J1 ARG 95 HG3 0.16 0.01 0.06 -0.04 1.67 1.85 1yi2J1 ARG 95 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 1yi2J1 ARG 95 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.13 1yi2J1 GLU 96 H 0.07 0.44 -0.31 -0.55 8.60 8.24 1yi2J1 GLU 96 HA 0.06 0.01 0.38 -0.75 4.29 3.99 1yi2J1 GLU 96 HB2 0.04 0.11 0.15 -0.04 2.09 2.35 1yi2J1 GLU 96 HB3 0.04 0.02 -0.06 -0.04 1.99 1.95 1yi2J1 GLU 96 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.31 1yi2J1 GLU 96 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 1yi2J1 ALA 97 H 0.08 0.43 -0.14 -0.55 8.40 8.23 1yi2J1 ALA 97 HA 0.07 0.15 0.34 -0.75 4.34 4.13 1yi2J1 ALA 97 HB3 0.08 -0.02 -0.12 -0.04 1.41 1.31 1yi2J1 PHE 98 H 0.24 0.49 -0.12 -0.55 8.34 8.41 1yi2J1 PHE 98 HA 0.03 -0.02 0.30 -0.75 4.62 4.17 1yi2J1 PHE 98 HB2 0.06 -0.03 0.07 -0.04 3.15 3.20 1yi2J1 PHE 98 HB3 0.05 0.09 0.11 -0.04 3.06 3.27 1yi2J1 PHE 98 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1yi2J1 PHE 98 HE2 -0.02 0.02 -0.00 -0.04 7.38 7.33 1yi2J1 PHE 98 HZ -0.05 -0.08 -0.07 -0.04 7.32 7.08 1yi2J1 GLU 99 H 0.11 0.53 -0.34 -0.55 8.60 8.35 1yi2J1 GLU 99 HA -0.24 0.01 0.49 -0.75 4.29 3.80 1yi2J1 GLU 99 HB2 0.06 0.32 0.19 -0.04 2.09 2.62 1yi2J1 GLU 99 HB3 0.02 -0.06 0.01 -0.04 1.99 1.93 1yi2J1 GLU 99 HG2 -0.03 -0.06 0.08 -0.04 2.34 2.29 1yi2J1 GLU 99 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 1yi2J1 SER 100 H 0.04 0.51 -0.43 -0.55 8.46 8.04 1yi2J1 SER 100 HA 0.23 0.07 0.80 -0.75 4.49 4.83 1yi2J1 SER 100 HB2 0.02 -0.16 0.21 -0.04 3.95 3.97 1yi2J1 SER 100 HB3 0.05 -0.06 0.05 -0.04 3.93 3.92 1yi2J1 VAL 101 H -0.05 0.45 -0.46 -0.55 8.24 7.63 1yi2J1 VAL 101 HA 0.14 0.19 1.01 -0.75 4.13 4.73 1yi2J1 VAL 101 HB -0.07 0.14 0.12 -0.04 2.12 2.27 1yi2J1 VAL 101 HG13 -0.02 -0.07 -0.18 -0.04 0.97 0.66 1yi2J1 VAL 101 HG23 0.07 0.03 -0.16 -0.04 0.95 0.85 1yi2J1 ARG 102 H -0.02 0.58 0.37 -0.55 8.46 8.85 1yi2J1 ARG 102 HA -0.39 0.15 0.84 -0.75 4.34 4.18 1yi2J1 ARG 102 HB2 -0.77 -0.04 0.00 -0.04 1.90 1.05 1yi2J1 ARG 102 HB3 -0.89 -0.01 -0.03 -0.04 1.80 0.84 1yi2J1 ARG 102 HG2 -0.51 0.05 0.06 -0.04 1.67 1.23 1yi2J1 ARG 102 HG3 -0.83 0.06 -0.41 -0.04 1.67 0.45 1yi2J1 ARG 102 HD2 -1.07 -0.06 -0.11 -0.04 3.22 1.93 1yi2J1 ARG 102 HD3 -0.50 -0.04 -0.04 -0.04 3.22 2.61 1yi2J1 VAL 103 H -0.41 0.21 0.18 -0.55 8.24 7.67 1yi2J1 VAL 103 HA -0.26 0.17 1.09 -0.75 4.13 4.38 1yi2J1 VAL 103 HB -0.20 0.03 0.08 -0.04 2.12 2.00 1yi2J1 VAL 103 HG13 -0.26 -0.02 -0.01 -0.04 0.97 0.64 1yi2J1 VAL 103 HG23 -0.22 -0.00 -0.17 -0.04 0.95 0.52 1yi2J1 TYR 104 H -0.02 0.61 0.37 -0.55 8.29 8.71 1yi2J1 TYR 104 HA -0.05 0.19 0.96 -0.75 4.56 4.91 1yi2J1 TYR 104 HB2 0.01 0.01 0.06 -0.04 3.06 3.10 1yi2J1 TYR 104 HB3 0.00 0.06 0.02 -0.04 2.98 3.02 1yi2J1 TYR 104 HD2 0.00 0.01 -0.09 -0.04 7.15 7.04 1yi2J1 TYR 104 HE2 0.01 0.04 -0.10 -0.04 6.85 6.77 1yi2J1 LEU 105 H 0.13 0.27 0.16 -0.55 8.37 8.38 1yi2J1 LEU 105 HA -0.02 -0.17 0.74 -0.75 4.35 4.14 1yi2J1 LEU 105 HB2 0.12 0.12 0.15 -0.04 1.64 1.99 1yi2J1 LEU 105 HB3 0.13 0.01 0.03 -0.04 1.64 1.76 1yi2J1 LEU 105 HG 0.02 0.03 -0.02 -0.04 1.64 1.63 1yi2J1 LEU 105 HD13 0.26 0.02 -0.04 -0.04 0.93 1.12 1yi2J1 LEU 105 HD23 -0.26 -0.05 -0.05 -0.04 0.89 0.49 1yi2J1 GLY 106 H 0.03 -0.12 0.22 -0.55 8.43 8.01 1yi2J1 GLY 106 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 1yi2J1 GLY 106 HA3 0.07 0.19 0.47 -0.51 4.01 4.24 1yi2J1 ASN 107 H 0.04 0.24 0.10 -0.55 8.53 8.36 1yi2J1 ASN 107 HA 0.05 0.17 0.92 -0.75 4.76 5.15 1yi2J1 ASN 107 HB2 0.04 -0.11 -0.12 -0.04 2.88 2.64 1yi2J1 ASN 107 HB3 0.03 0.07 0.15 -0.04 2.79 3.00 1yi2J1 ASN 107 HD21 0.03 0.33 -0.03 -0.04 7.03 7.33 1yi2J1 ASN 107 HD22 0.02 -0.12 -0.01 -0.04 7.74 7.59 1yi2J1 PRO 108 HA -0.09 0.13 0.52 -0.51 4.44 4.48 1yi2J1 PRO 108 HB2 -0.35 0.02 0.05 -0.04 2.28 1.95 1yi2J1 PRO 108 HB3 -0.17 0.02 0.07 -0.04 2.02 1.90 1yi2J1 PRO 108 HG2 -0.57 0.02 -0.05 -0.04 2.03 1.39 1yi2J1 PRO 108 HG3 -0.87 0.05 -0.01 -0.04 2.03 1.16 1yi2J1 PRO 108 HD2 -0.01 0.07 0.14 -0.04 3.68 3.84 1yi2J1 PRO 108 HD3 -0.05 0.17 -0.12 -0.04 3.65 3.62 1yi2J1 TYR 109 H 0.16 -0.03 -0.35 -0.55 8.29 7.52 1yi2J1 TYR 109 HA -0.07 0.13 0.61 -0.75 4.56 4.48 1yi2J1 TYR 109 HB2 -0.06 0.08 -0.06 -0.04 3.06 2.98 1yi2J1 TYR 109 HB3 -0.04 -0.17 0.10 -0.04 2.98 2.82 1yi2J1 TYR 109 HD2 -0.12 -0.06 -0.01 -0.04 7.15 6.93 1yi2J1 TYR 109 HE2 -0.22 0.04 -0.01 -0.04 6.85 6.62 1yi2J1 ASP 110 H 0.13 0.01 0.14 -0.55 8.40 8.13 1yi2J1 ASP 110 HA 0.03 0.18 0.67 -0.75 4.63 4.75 1yi2J1 ASP 110 HB2 0.04 -0.07 0.13 -0.04 2.71 2.77 1yi2J1 ASP 110 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 1yi2J1 GLU 111 H 0.07 -0.05 0.07 -0.55 8.60 8.15 1yi2J1 GLU 111 HA 0.01 0.05 0.38 -0.75 4.29 3.98 1yi2J1 GLU 111 HB2 -0.01 -0.07 -0.02 -0.04 2.09 1.95 1yi2J1 GLU 111 HB3 -0.02 0.18 -0.05 -0.04 1.99 2.06 1yi2J1 GLU 111 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 1yi2J1 GLU 111 HG3 0.02 -0.07 0.05 -0.04 2.34 2.30 1yi2J1 ASP 112 H -0.00 0.11 0.16 -0.55 8.40 8.12 1yi2J1 ASP 112 HA 0.01 0.07 0.58 -0.75 4.63 4.53 1yi2J1 ASP 112 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 1yi2J1 ASP 112 HB3 -0.00 0.05 0.03 -0.04 2.70 2.74 1yi2J1 GLY 113 H -0.02 0.02 -0.01 -0.55 8.43 7.88 1yi2J1 GLY 113 HA2 -0.06 0.12 0.32 -0.51 4.01 3.88 1yi2J1 GLY 113 HA3 -0.04 -0.07 -0.03 -0.51 4.01 3.37 1yi2J1 GLU 114 H -0.04 0.66 0.40 -0.55 8.60 9.08 1yi2J1 GLU 114 HA -0.01 0.17 0.82 -0.75 4.29 4.51 1yi2J1 GLU 114 HB2 -0.01 0.02 0.06 -0.04 2.09 2.11 1yi2J1 GLU 114 HB3 -0.02 0.04 0.08 -0.04 1.99 2.04 1yi2J1 GLU 114 HG2 -0.03 0.14 0.13 -0.04 2.34 2.53 1yi2J1 GLU 114 HG3 -0.02 -0.10 -0.16 -0.04 2.34 2.01 1yi2J1 VAL 115 H -0.01 0.19 0.15 -0.55 8.24 8.03 1yi2J1 VAL 115 HA -0.00 0.17 0.85 -0.75 4.13 4.39 1yi2J1 VAL 115 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 1yi2J1 VAL 115 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.78 1yi2J1 VAL 115 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.88 1yi2J1 LEU 116 H 0.01 0.14 0.08 -0.55 8.37 8.05 1yi2J1 LEU 116 HA 0.00 0.10 0.52 -0.75 4.35 4.22 1yi2J1 LEU 116 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 1yi2J1 LEU 116 HB3 0.01 0.08 0.01 -0.04 1.64 1.69 1yi2J1 LEU 116 HG 0.01 -0.04 -0.05 -0.04 1.64 1.52 1yi2J1 LEU 116 HD13 0.03 0.00 -0.07 -0.04 0.93 0.85 1yi2J1 LEU 116 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 1yi2J1 ASP 117 H 0.00 0.14 0.14 -0.55 8.40 8.13 1yi2J1 ASP 117 HA -0.00 0.01 0.43 -0.75 4.63 4.32 1yi2J1 ASP 117 HB2 0.00 0.02 0.11 -0.04 2.71 2.81 1yi2J1 ASP 117 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 1yi2J1 GLY 118 H -0.00 0.11 0.20 -0.55 8.43 8.19 1yi2J1 GLY 118 HA2 -0.00 0.02 0.36 -0.51 4.01 3.87 1yi2J1 GLY 118 HA3 0.00 0.11 0.44 -0.51 4.01 4.06 1yi2J1 THR 119 H -0.00 0.20 -0.14 -0.55 8.28 7.79 1yi2J1 THR 119 HA -0.00 0.21 0.98 -0.75 4.39 4.82 1yi2J1 THR 119 HB 0.02 -0.10 0.01 -0.04 4.32 4.20 1yi2J1 THR 119 HG23 0.02 0.04 -0.43 -0.04 1.22 0.81 1yi2J1 SER 120 H -0.01 -0.04 0.07 -0.55 8.46 7.93 1yi2J1 SER 120 HA -0.03 0.25 0.67 -0.75 4.49 4.62 1yi2J1 SER 120 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.91 1yi2J1 SER 120 HB3 -0.03 -0.01 -0.11 -0.04 3.93 3.74 1yi2J1 LEU 121 H -0.08 0.75 0.38 -0.55 8.37 8.88 1yi2J1 LEU 121 HA -0.08 0.13 0.83 -0.75 4.35 4.47 1yi2J1 LEU 121 HB2 -0.15 -0.02 -0.13 -0.04 1.64 1.30 1yi2J1 LEU 121 HB3 -0.23 0.07 0.02 -0.04 1.64 1.45 1yi2J1 LEU 121 HG -0.28 -0.01 -0.48 -0.04 1.64 0.83 1yi2J1 LEU 121 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.71 1yi2J1 LEU 121 HD23 -0.66 -0.02 -0.24 -0.04 0.89 -0.07 1yi2J1 ASP 122 H -0.06 0.20 0.02 -0.55 8.40 8.02 1yi2J1 ASP 122 HA -0.04 0.16 0.72 -0.75 4.63 4.71 1yi2J1 ASP 122 HB2 -0.02 0.08 0.04 -0.04 2.71 2.76 1yi2J1 ASP 122 HB3 -0.02 -0.00 0.15 -0.04 2.70 2.79 1yi2J1 ARG 123 H -0.06 0.31 0.16 -0.55 8.46 8.31 1yi2J1 ARG 123 HA -0.03 0.13 0.32 -0.75 4.34 4.01 1yi2J1 ARG 123 HB2 0.00 -0.02 0.15 -0.04 1.90 1.98 1yi2J1 ARG 123 HB3 0.07 0.04 -0.02 -0.04 1.80 1.85 1yi2J1 ARG 123 HG2 0.14 0.04 0.03 -0.04 1.67 1.84 1yi2J1 ARG 123 HG3 -0.15 0.01 0.03 -0.04 1.67 1.52 1yi2J1 ARG 123 HD2 0.01 0.01 0.04 -0.04 3.22 3.24 1yi2J1 ARG 123 HD3 0.08 0.01 0.01 -0.04 3.22 3.28 1yi2J1 LEU 124 H 0.01 0.03 -0.32 -0.55 8.37 7.54 1yi2J1 LEU 124 HA 0.04 0.11 0.39 -0.75 4.35 4.14 1yi2J1 LEU 124 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 1yi2J1 LEU 124 HB3 0.02 0.04 0.06 -0.04 1.64 1.71 1yi2J1 LEU 124 HG 0.01 -0.06 0.02 -0.04 1.64 1.57 1yi2J1 LEU 124 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1yi2J1 LEU 124 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 1yi2J1 SER 125 H 0.02 0.53 -0.38 -0.55 8.46 8.08 1yi2J1 SER 125 HA 0.03 0.22 0.90 -0.75 4.49 4.88 1yi2J1 SER 125 HB2 0.01 -0.02 0.19 -0.04 3.95 4.10 1yi2J1 SER 125 HB3 0.01 0.01 -0.06 -0.04 3.93 3.86 1yi2J1 ASN 126 H 0.08 0.48 -0.20 -0.55 8.53 8.35 1yi2J1 ASN 126 HA 0.10 0.02 0.68 -0.75 4.76 4.80 1yi2J1 ASN 126 HB2 0.01 0.04 -0.18 -0.04 2.88 2.71 1yi2J1 ASN 126 HB3 0.18 -0.06 -0.17 -0.04 2.79 2.69 1yi2J1 ASN 126 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1yi2J1 ASN 126 HD22 -0.03 -0.01 -0.19 -0.04 7.74 7.47 1yi2J1 ILE 127 H 0.11 0.04 0.13 -0.55 8.25 7.98 1yi2J1 ILE 127 HA 0.08 0.27 0.94 -0.75 4.18 4.72 1yi2J1 ILE 127 HB 0.04 -0.01 -0.05 -0.04 1.89 1.84 1yi2J1 ILE 127 HG12 -0.04 -0.02 0.13 -0.04 1.49 1.52 1yi2J1 ILE 127 HG13 0.04 0.10 -0.00 -0.04 1.21 1.31 1yi2J1 ILE 127 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1yi2J1 ILE 127 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1yi2J1 LYS 128 H 0.11 0.00 0.07 -0.55 8.42 8.05 1yi2J1 LYS 128 HA -0.08 0.20 0.90 -0.75 4.32 4.59 1yi2J1 LYS 128 HB2 0.05 -0.03 0.23 -0.04 1.87 2.07 1yi2J1 LYS 128 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.70 1yi2J1 LYS 128 HG2 -0.02 0.07 -0.05 -0.04 1.46 1.42 1yi2J1 LYS 128 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.36 1yi2J1 LYS 128 HD2 0.01 0.05 -0.00 -0.04 1.69 1.70 1yi2J1 LYS 128 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1yi2J1 LYS 128 HE2 0.00 -0.09 -0.10 -0.04 2.99 2.76 1yi2J1 LYS 128 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1yi2J1 PHE 129 H -0.37 0.50 0.17 -0.55 8.34 8.08 1yi2J1 PHE 129 HA -0.01 0.12 0.57 -0.75 4.62 4.54 1yi2J1 PHE 129 HB2 -0.01 -0.03 -0.17 -0.04 3.15 2.90 1yi2J1 PHE 129 HB3 -0.00 0.02 -0.27 -0.04 3.06 2.76 1yi2J1 PHE 129 HD2 -0.00 -0.08 -0.59 -0.04 7.28 6.57 1yi2J1 PHE 129 HE2 0.00 0.23 -0.12 -0.04 7.38 7.45 1yi2J1 PHE 129 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 1yi2J1 VAL 130 H 0.22 0.48 0.27 -0.55 8.24 8.66 1yi2J1 VAL 130 HA -0.02 0.19 0.93 -0.75 4.13 4.48 1yi2J1 VAL 130 HB -0.00 -0.00 -0.07 -0.04 2.12 2.01 1yi2J1 VAL 130 HG13 -0.02 0.05 0.06 -0.04 0.97 1.02 1yi2J1 VAL 130 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 1yi2J1 THR 131 H 0.05 0.14 0.21 -0.55 8.28 8.13 1yi2J1 THR 131 HA 0.06 0.38 0.87 -0.75 4.39 4.95 1yi2J1 THR 131 HB 0.07 -0.03 0.22 -0.04 4.32 4.55 1yi2J1 THR 131 HG23 0.04 -0.06 0.09 -0.04 1.22 1.24 1yi2J1 LEU 132 H -0.04 0.64 0.21 -0.55 8.37 8.64 1yi2J1 LEU 132 HA -0.13 0.05 0.36 -0.75 4.35 3.88 1yi2J1 LEU 132 HB2 -0.09 0.14 0.17 -0.04 1.64 1.82 1yi2J1 LEU 132 HB3 -0.17 -0.11 -0.07 -0.04 1.64 1.25 1yi2J1 LEU 132 HG -0.06 0.01 -0.01 -0.04 1.64 1.53 1yi2J1 LEU 132 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.80 1yi2J1 LEU 132 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.58 1yi2J1 GLY 133 H -0.11 0.52 0.02 -0.55 8.43 8.32 1yi2J1 GLY 133 HA2 -0.31 -0.02 0.42 -0.51 4.01 3.59 1yi2J1 GLY 133 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 1yi2J1 GLU 134 H 0.06 0.09 -0.25 -0.55 8.60 7.95 1yi2J1 GLU 134 HA 0.11 0.06 0.41 -0.75 4.29 4.12 1yi2J1 GLU 134 HB2 0.02 0.09 0.21 -0.04 2.09 2.36 1yi2J1 GLU 134 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 1yi2J1 GLU 134 HG2 0.07 0.05 0.07 -0.04 2.34 2.50 1yi2J1 GLU 134 HG3 0.07 -0.08 0.14 -0.04 2.34 2.44 1yi2J1 ILE 135 H -0.02 0.48 -0.11 -0.55 8.25 8.05 1yi2J1 ILE 135 HA -0.03 0.00 0.37 -0.75 4.18 3.77 1yi2J1 ILE 135 HB -0.15 0.15 0.15 -0.04 1.89 2.00 1yi2J1 ILE 135 HG12 -0.13 -0.04 -0.04 -0.04 1.49 1.24 1yi2J1 ILE 135 HG13 -0.10 0.06 -0.04 -0.04 1.21 1.08 1yi2J1 ILE 135 HG23 -0.25 0.01 -0.17 -0.04 0.93 0.48 1yi2J1 ILE 135 HD13 -0.39 -0.01 -0.14 -0.04 0.88 0.29 1yi2J1 SER 136 H 0.01 0.51 -0.09 -0.55 8.46 8.34 1yi2J1 SER 136 HA 0.08 0.14 0.44 -0.75 4.49 4.41 1yi2J1 SER 136 HB2 0.23 0.02 0.13 -0.04 3.95 4.30 1yi2J1 SER 136 HB3 0.25 -0.14 0.04 -0.04 3.93 4.04 1yi2J1 GLU 137 H 0.21 0.51 -0.18 -0.55 8.60 8.59 1yi2J1 GLU 137 HA 0.12 0.09 0.43 -0.75 4.29 4.18 1yi2J1 GLU 137 HB2 0.10 0.10 0.16 -0.04 2.09 2.41 1yi2J1 GLU 137 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 1yi2J1 GLU 137 HG2 0.15 -0.09 0.01 -0.04 2.34 2.36 1yi2J1 GLU 137 HG3 0.36 0.35 0.06 -0.04 2.34 3.07 1yi2J1 THR 138 H 0.07 0.44 -0.16 -0.55 8.28 8.08 1yi2J1 THR 138 HA 0.04 0.03 0.48 -0.75 4.39 4.19 1yi2J1 THR 138 HB 0.03 0.15 0.21 -0.04 4.32 4.67 1yi2J1 THR 138 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 1yi2J1 LEU 139 H 0.07 0.50 -0.02 -0.55 8.37 8.37 1yi2J1 LEU 139 HA 0.06 0.05 0.43 -0.75 4.35 4.13 1yi2J1 LEU 139 HB2 0.09 0.01 0.14 -0.04 1.64 1.84 1yi2J1 LEU 139 HB3 0.09 -0.02 0.10 -0.04 1.64 1.77 1yi2J1 LEU 139 HG 0.06 0.15 -0.05 -0.04 1.64 1.76 1yi2J1 LEU 139 HD13 0.16 0.00 -0.03 -0.04 0.93 1.02 1yi2J1 LEU 139 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.80 1yi2J1 GLY 140 H 0.07 0.23 -0.76 -0.55 8.43 7.42 1yi2J1 GLY 140 HA2 0.04 0.04 0.26 -0.51 4.01 3.85 1yi2J1 GLY 140 HA3 0.05 0.12 0.76 -0.51 4.01 4.42 1yi2J1 ALA 141 H 0.11 0.43 -0.03 -0.55 8.40 8.36 1yi2J1 ALA 141 HA 0.10 -0.01 0.28 -0.75 4.34 3.96 1yi2J1 ALA 141 HB3 0.25 -0.04 -0.18 -0.04 1.41 1.39 1yi2J1 ASN 142 H 0.09 0.07 0.10 -0.55 8.53 8.25 1yi2J1 ASN 142 HA -0.04 0.17 0.64 -0.75 4.76 4.77 1yi2J1 ASN 142 HB2 0.02 0.06 0.10 -0.04 2.88 3.02 1yi2J1 ASN 142 HB3 0.03 -0.08 0.16 -0.04 2.79 2.86 1yi2J1 ASN 142 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 1yi2J1 ASN 142 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 1yi2J1 LYS 143 H -0.24 0.28 0.08 -0.55 8.42 7.98 1yi2J1 LYS 143 HA -1.68 -0.08 0.34 -0.75 4.32 2.14 1yi2J1 LYS 143 HB2 -0.52 0.09 0.11 -0.04 1.87 1.51 1yi2J1 LYS 143 HB3 -0.43 0.05 0.19 -0.04 1.79 1.56 1yi2J1 LYS 143 HG2 -0.89 -0.05 -0.15 -0.04 1.46 0.33 1yi2J1 LYS 143 HG3 -2.34 -0.10 0.00 -0.04 1.46 -1.02 1yi2J1 LYS 143 HD2 -0.31 0.04 0.00 -0.04 1.69 1.38 1yi2J1 LYS 143 HD3 -0.31 0.05 0.00 -0.04 1.68 1.38 1yi2J1 LYS 143 HE2 -0.33 0.01 -0.04 -0.04 2.99 2.59 1yi2J1 LYS 143 HE3 -0.36 -0.06 -0.02 -0.04 2.99 2.50 1yi2J1 THR 144 H -0.36 0.12 0.32 -0.55 8.28 7.80 1yi2J1 THR 144 HA -0.11 0.22 0.75 -0.75 4.39 4.50 1yi2J1 THR 144 HB 0.03 0.08 0.03 -0.04 4.32 4.42 1yi2J1 THR 144 HG23 0.33 -0.00 0.02 -0.04 1.22 1.53 1yi2J1 TRP 145 H -0.71 0.04 -0.15 -0.55 7.97 6.61 1yi2J1 TRP 145 HA 0.02 0.30 0.69 -0.75 4.62 4.88 1yi2J1 TRP 145 HB2 0.03 -0.01 0.03 -0.04 3.23 3.24 1yi2J1 TRP 145 HB3 0.03 -0.02 -0.04 -0.04 3.23 3.15 1yi2J1 TRP 145 HD1 0.02 0.05 0.00 -0.04 7.22 7.25 1yi2J1 TRP 145 HE1 0.02 0.03 0.00 -0.04 10.20 10.21 1yi2J1 TRP 145 HE3 0.02 0.02 0.01 -0.04 7.59 7.61 1yi2J1 TRP 145 HZ2 0.01 0.19 0.05 -0.04 7.44 7.65 1yi2J1 TRP 145 HZ3 0.02 0.08 -0.05 -0.04 7.13 7.14 1yi2J1 TRP 145 HH2 0.01 0.09 -0.18 -0.04 7.19 7.07