============================================================================= 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 24 1.000 6.517 -1.041 4.857 -99.200 -91.000 TYR 58 0.840 3.923 3.372 -8.972 -99.200 -91.000 PHE 59 1.000 3.529 5.268 -1.468 -99.200 -91.000 PHE 75 1.000 0.822 -11.327 -2.386 -99.200 -91.000 PHE 83 1.000 -2.411 15.537 -8.891 -99.200 -91.000 TYR 85 0.840 -4.796 9.695 1.299 -99.200 -91.000 PHE 114 1.000 -9.098 -1.680 6.571 -99.200 -91.000 HIS 118 0.900 -12.212 -1.246 9.340 -99.200 -91.000 HIS 120 0.900 -15.108 8.188 2.642 -99.200 -91.000 TRP 131 1.040 -8.624 -5.804 4.514 -99.200 -91.000 TRP6 131 1.020 -8.476 -7.059 2.522 -99.200 -91.000 HIS 135 0.900 -9.069 -9.714 3.976 -99.200 -91.000 TYR 139 0.840 -8.826 -12.205 -1.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daxA4 GLY 1 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 2daxA4 GLY 1 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.65 2daxA4 SER 2 H -0.00 0.10 0.07 -0.55 8.46 8.08 2daxA4 SER 2 HA -0.00 -0.02 0.33 -0.75 4.49 4.04 2daxA4 SER 2 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2daxA4 SER 2 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 2daxA4 SER 3 H -0.00 0.11 0.14 -0.55 8.46 8.16 2daxA4 SER 3 HA -0.00 0.17 0.96 -0.75 4.49 4.86 2daxA4 SER 3 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 2daxA4 SER 3 HB3 -0.00 0.06 0.06 -0.04 3.93 4.01 2daxA4 GLY 4 H -0.00 0.26 0.09 -0.55 8.43 8.23 2daxA4 GLY 4 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 2daxA4 GLY 4 HA3 -0.00 0.25 0.55 -0.51 4.01 4.30 2daxA4 SER 5 H -0.00 0.14 0.10 -0.55 8.46 8.15 2daxA4 SER 5 HA -0.00 -0.02 0.41 -0.75 4.49 4.12 2daxA4 SER 5 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 2daxA4 SER 5 HB3 -0.00 0.06 -0.08 -0.04 3.93 3.87 2daxA4 SER 6 H -0.00 0.06 0.18 -0.55 8.46 8.15 2daxA4 SER 6 HA -0.00 0.21 0.37 -0.75 4.49 4.31 2daxA4 SER 6 HB2 -0.00 0.05 0.15 -0.04 3.95 4.12 2daxA4 SER 6 HB3 -0.00 -0.19 0.08 -0.04 3.93 3.77 2daxA4 GLY 7 H -0.00 0.01 -0.10 -0.55 8.43 7.79 2daxA4 GLY 7 HA2 0.00 -0.06 0.27 -0.51 4.01 3.71 2daxA4 GLY 7 HA3 0.00 0.17 0.24 -0.51 4.01 3.91 2daxA4 GLU 8 H 0.00 0.05 -0.01 -0.55 8.60 8.09 2daxA4 GLU 8 HA 0.00 0.27 0.61 -0.75 4.29 4.41 2daxA4 GLU 8 HB2 -0.00 0.03 0.02 -0.04 2.09 2.10 2daxA4 GLU 8 HB3 -0.00 0.09 -0.01 -0.04 1.99 2.03 2daxA4 GLU 8 HG2 -0.00 -0.09 0.10 -0.04 2.34 2.31 2daxA4 GLU 8 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2daxA4 GLN 9 H 0.00 0.05 0.03 -0.55 8.47 8.01 2daxA4 GLN 9 HA -0.01 0.07 0.41 -0.75 4.36 4.09 2daxA4 GLN 9 HB2 0.00 -0.02 0.15 -0.04 2.15 2.23 2daxA4 GLN 9 HB3 0.02 0.01 0.03 -0.04 2.02 2.05 2daxA4 GLN 9 HG2 0.02 0.18 -0.02 -0.04 2.40 2.54 2daxA4 GLN 9 HG3 -0.00 -0.01 0.11 -0.04 2.39 2.45 2daxA4 GLN 9 HE21 -0.01 0.13 -0.01 -0.04 6.97 7.05 2daxA4 GLN 9 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2daxA4 ALA 10 H 0.02 0.09 -0.26 -0.55 8.40 7.70 2daxA4 ALA 10 HA 0.05 0.05 0.26 -0.75 4.34 3.94 2daxA4 ALA 10 HB3 0.02 0.06 0.01 -0.04 1.41 1.46 2daxA4 GLU 11 H 0.02 0.28 -0.90 -0.55 8.60 7.45 2daxA4 GLU 11 HA 0.02 0.02 0.57 -0.75 4.29 4.14 2daxA4 GLU 11 HB2 0.01 0.20 0.20 -0.04 2.09 2.45 2daxA4 GLU 11 HB3 0.01 -0.08 0.05 -0.04 1.99 1.93 2daxA4 GLU 11 HG2 0.01 -0.06 0.01 -0.04 2.34 2.27 2daxA4 GLU 11 HG3 0.01 0.12 0.10 -0.04 2.34 2.52 2daxA4 ALA 12 H 0.01 0.37 0.18 -0.55 8.40 8.42 2daxA4 ALA 12 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 2daxA4 ALA 12 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2daxA4 GLN 13 H 0.06 0.34 -0.58 -0.55 8.47 7.75 2daxA4 GLN 13 HA 0.19 -0.03 0.43 -0.75 4.36 4.20 2daxA4 GLN 13 HB2 0.10 0.15 0.02 -0.04 2.15 2.38 2daxA4 GLN 13 HB3 0.13 -0.06 -0.05 -0.04 2.02 2.00 2daxA4 GLN 13 HG2 0.36 -0.09 -0.12 -0.04 2.40 2.51 2daxA4 GLN 13 HG3 0.20 -0.02 -0.30 -0.04 2.39 2.23 2daxA4 GLN 13 HE21 0.19 -0.13 -0.11 -0.04 6.97 6.89 2daxA4 GLN 13 HE22 0.18 0.05 -0.07 -0.04 7.69 7.81 2daxA4 LEU 14 H 0.04 0.35 0.00 -0.55 8.37 8.22 2daxA4 LEU 14 HA 0.00 -0.04 0.42 -0.75 4.35 3.97 2daxA4 LEU 14 HB2 0.02 0.07 0.16 -0.04 1.64 1.84 2daxA4 LEU 14 HB3 0.02 0.03 0.26 -0.04 1.64 1.90 2daxA4 LEU 14 HG -0.00 -0.02 -0.24 -0.04 1.64 1.35 2daxA4 LEU 14 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 2daxA4 LEU 14 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 2daxA4 ALA 15 H 0.02 0.69 -0.02 -0.55 8.40 8.54 2daxA4 ALA 15 HA 0.01 0.00 0.29 -0.75 4.34 3.89 2daxA4 ALA 15 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 2daxA4 GLU 16 H 0.04 0.34 -0.37 -0.55 8.60 8.07 2daxA4 GLU 16 HA 0.04 0.01 0.44 -0.75 4.29 4.03 2daxA4 GLU 16 HB2 0.10 0.09 0.15 -0.04 2.09 2.39 2daxA4 GLU 16 HB3 0.09 0.11 0.19 -0.04 1.99 2.33 2daxA4 GLU 16 HG2 0.15 -0.17 -0.02 -0.04 2.34 2.26 2daxA4 GLU 16 HG3 0.08 -0.01 -0.15 -0.04 2.34 2.22 2daxA4 LEU 17 H -0.01 0.53 0.08 -0.55 8.37 8.42 2daxA4 LEU 17 HA -0.23 -0.09 0.35 -0.75 4.35 3.63 2daxA4 LEU 17 HB2 -0.08 0.11 0.20 -0.04 1.64 1.83 2daxA4 LEU 17 HB3 -0.21 -0.05 0.00 -0.04 1.64 1.34 2daxA4 LEU 17 HG -0.07 0.21 0.12 -0.04 1.64 1.86 2daxA4 LEU 17 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 2daxA4 LEU 17 HD23 -0.53 -0.03 -0.01 -0.04 0.89 0.28 2daxA4 ASP 18 H -0.03 0.77 -0.22 -0.55 8.40 8.37 2daxA4 ASP 18 HA -0.03 -0.03 0.32 -0.75 4.63 4.14 2daxA4 ASP 18 HB2 -0.01 -0.06 -0.01 -0.04 2.71 2.59 2daxA4 ASP 18 HB3 -0.00 0.19 0.05 -0.04 2.70 2.90 2daxA4 LEU 19 H 0.00 0.47 -0.20 -0.55 8.37 8.10 2daxA4 LEU 19 HA 0.02 0.03 0.49 -0.75 4.35 4.14 2daxA4 LEU 19 HB2 0.03 -0.00 0.13 -0.04 1.64 1.76 2daxA4 LEU 19 HB3 0.04 0.14 0.31 -0.04 1.64 2.08 2daxA4 LEU 19 HG 0.07 -0.04 -0.26 -0.04 1.64 1.37 2daxA4 LEU 19 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 2daxA4 LEU 19 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 2daxA4 LEU 20 H 0.02 0.64 0.08 -0.55 8.37 8.57 2daxA4 LEU 20 HA 0.19 -0.05 0.33 -0.75 4.35 4.06 2daxA4 LEU 20 HB2 -0.10 0.13 0.12 -0.04 1.64 1.76 2daxA4 LEU 20 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.49 2daxA4 LEU 20 HG 0.08 0.01 -0.02 -0.04 1.64 1.67 2daxA4 LEU 20 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.75 2daxA4 LEU 20 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.95 2daxA4 ALA 21 H -0.04 0.56 -0.19 -0.55 8.40 8.18 2daxA4 ALA 21 HA 0.01 -0.04 0.27 -0.75 4.34 3.82 2daxA4 ALA 21 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 2daxA4 SER 22 H 0.04 0.37 -0.45 -0.55 8.46 7.88 2daxA4 SER 22 HA 0.04 0.05 0.49 -0.75 4.49 4.32 2daxA4 SER 22 HB2 0.03 0.15 0.23 -0.04 3.95 4.32 2daxA4 SER 22 HB3 0.02 -0.08 -0.03 -0.04 3.93 3.81 2daxA4 MET 23 H 0.10 0.60 0.09 -0.55 8.47 8.70 2daxA4 MET 23 HA -0.02 -0.05 0.35 -0.75 4.52 4.04 2daxA4 MET 23 HB2 0.31 0.08 0.15 -0.04 2.15 2.65 2daxA4 MET 23 HB3 -0.10 -0.08 -0.01 -0.04 2.03 1.81 2daxA4 MET 23 HG2 0.07 0.10 -0.16 -0.04 2.63 2.60 2daxA4 MET 23 HG3 0.10 -0.12 -0.06 -0.04 2.56 2.44 2daxA4 MET 23 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.01 2daxA4 PHE 24 H 0.35 0.51 -0.55 -0.55 8.34 8.10 2daxA4 PHE 24 HA 0.02 0.10 0.90 -0.75 4.62 4.88 2daxA4 PHE 24 HB2 0.02 0.06 0.08 -0.04 3.15 3.27 2daxA4 PHE 24 HB3 0.02 -0.14 0.06 -0.04 3.06 2.96 2daxA4 PHE 24 HD2 0.03 0.12 -0.08 -0.04 7.28 7.31 2daxA4 PHE 24 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 2daxA4 PHE 24 HZ 0.05 -0.06 -0.08 -0.04 7.32 7.18 2daxA4 PRO 25 HA 0.05 0.14 0.47 -0.51 4.44 4.59 2daxA4 PRO 25 HB2 0.01 -0.08 -0.00 -0.04 2.28 2.17 2daxA4 PRO 25 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2daxA4 PRO 25 HG2 -0.01 -0.11 0.07 -0.04 2.03 1.95 2daxA4 PRO 25 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 2daxA4 PRO 25 HD2 -0.06 0.01 0.30 -0.04 3.68 3.90 2daxA4 PRO 25 HD3 -0.02 0.43 -0.27 -0.04 3.65 3.75 2daxA4 GLY 26 H 0.06 0.07 -0.22 -0.55 8.43 7.80 2daxA4 GLY 26 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 2daxA4 GLY 26 HA3 0.06 -0.03 0.26 -0.51 4.01 3.80 2daxA4 GLU 27 H 0.03 0.07 0.18 -0.55 8.60 8.33 2daxA4 GLU 27 HA 0.02 0.18 0.49 -0.75 4.29 4.23 2daxA4 GLU 27 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 2daxA4 GLU 27 HB3 0.02 -0.06 0.10 -0.04 1.99 2.01 2daxA4 GLU 27 HG2 0.02 0.00 -0.08 -0.04 2.34 2.24 2daxA4 GLU 27 HG3 0.01 0.04 0.11 -0.04 2.34 2.47 2daxA4 ASN 28 H 0.04 0.01 -0.23 -0.55 8.53 7.80 2daxA4 ASN 28 HA 0.03 0.29 0.77 -0.75 4.76 5.08 2daxA4 ASN 28 HB2 0.02 -0.06 0.03 -0.04 2.88 2.83 2daxA4 ASN 28 HB3 0.02 0.00 0.15 -0.04 2.79 2.92 2daxA4 ASN 28 HD21 0.02 -0.06 -0.11 -0.04 7.03 6.84 2daxA4 ASN 28 HD22 0.01 0.01 -0.08 -0.04 7.74 7.65 2daxA4 GLU 29 H 0.06 0.40 -0.38 -0.55 8.60 8.14 2daxA4 GLU 29 HA 0.10 0.15 0.74 -0.75 4.29 4.52 2daxA4 GLU 29 HB2 0.15 0.18 0.04 -0.04 2.09 2.43 2daxA4 GLU 29 HB3 0.33 0.03 0.00 -0.04 1.99 2.31 2daxA4 GLU 29 HG2 0.09 -0.12 -0.06 -0.04 2.34 2.21 2daxA4 GLU 29 HG3 0.11 -0.07 0.05 -0.04 2.34 2.39 2daxA4 LEU 30 H 0.06 0.29 0.09 -0.55 8.37 8.27 2daxA4 LEU 30 HA -0.07 0.10 1.05 -0.75 4.35 4.67 2daxA4 LEU 30 HB2 -0.31 -0.05 -0.03 -0.04 1.64 1.21 2daxA4 LEU 30 HB3 -0.01 0.18 0.09 -0.04 1.64 1.86 2daxA4 LEU 30 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 2daxA4 LEU 30 HD13 -0.15 -0.01 -0.21 -0.04 0.93 0.53 2daxA4 LEU 30 HD23 -0.03 -0.02 -0.29 -0.04 0.89 0.50 2daxA4 ILE 31 H -0.05 0.66 0.23 -0.55 8.25 8.55 2daxA4 ILE 31 HA -0.02 0.16 0.80 -0.75 4.18 4.37 2daxA4 ILE 31 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 2daxA4 ILE 31 HG12 -0.00 -0.02 -0.13 -0.04 1.49 1.29 2daxA4 ILE 31 HG13 -0.00 0.29 -0.27 -0.04 1.21 1.18 2daxA4 ILE 31 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2daxA4 ILE 31 HD13 -0.00 -0.05 -0.53 -0.04 0.88 0.26 2daxA4 VAL 32 H -0.02 0.25 0.03 -0.55 8.24 7.95 2daxA4 VAL 32 HA -0.02 0.02 0.85 -0.75 4.13 4.23 2daxA4 VAL 32 HB -0.03 0.03 0.11 -0.04 2.12 2.20 2daxA4 VAL 32 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.57 2daxA4 VAL 32 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 2daxA4 ASN 33 H -0.16 0.19 0.24 -0.55 8.53 8.25 2daxA4 ASN 33 HA 0.00 0.07 0.38 -0.75 4.76 4.45 2daxA4 ASN 33 HB2 -0.02 0.05 0.18 -0.04 2.88 3.06 2daxA4 ASN 33 HB3 0.13 0.00 0.03 -0.04 2.79 2.91 2daxA4 ASN 33 HD21 0.06 0.00 0.02 -0.04 7.03 7.07 2daxA4 ASN 33 HD22 0.04 0.02 -0.01 -0.04 7.74 7.74 2daxA4 ASP 34 H 0.04 0.42 0.03 -0.55 8.40 8.35 2daxA4 ASP 34 HA 0.07 0.10 0.70 -0.75 4.63 4.75 2daxA4 ASP 34 HB2 0.18 0.07 0.21 -0.04 2.71 3.12 2daxA4 ASP 34 HB3 0.11 -0.09 0.30 -0.04 2.70 2.97 2daxA4 GLN 35 H 0.03 0.40 0.17 -0.55 8.47 8.52 2daxA4 GLN 35 HA 0.01 0.12 0.41 -0.75 4.36 4.15 2daxA4 GLN 35 HB2 0.02 -0.06 0.19 -0.04 2.15 2.26 2daxA4 GLN 35 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 2daxA4 GLN 35 HG2 0.01 0.24 0.05 -0.04 2.40 2.66 2daxA4 GLN 35 HG3 0.01 0.00 0.09 -0.04 2.39 2.45 2daxA4 GLN 35 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 2daxA4 GLN 35 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 2daxA4 LEU 36 H 0.03 0.16 0.02 -0.55 8.37 8.03 2daxA4 LEU 36 HA 0.02 0.06 0.38 -0.75 4.35 4.05 2daxA4 LEU 36 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 2daxA4 LEU 36 HB3 0.04 0.02 0.03 -0.04 1.64 1.68 2daxA4 LEU 36 HG 0.02 -0.06 -0.05 -0.04 1.64 1.51 2daxA4 LEU 36 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2daxA4 LEU 36 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2daxA4 ALA 37 H 0.05 0.06 -0.39 -0.55 8.40 7.58 2daxA4 ALA 37 HA 0.07 0.07 0.29 -0.75 4.34 4.01 2daxA4 ALA 37 HB3 0.09 0.11 -0.08 -0.04 1.41 1.49 2daxA4 VAL 38 H 0.02 0.35 -0.49 -0.55 8.24 7.57 2daxA4 VAL 38 HA 0.01 0.05 0.55 -0.75 4.13 3.98 2daxA4 VAL 38 HB -0.01 0.12 0.18 -0.04 2.12 2.38 2daxA4 VAL 38 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 2daxA4 VAL 38 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 2daxA4 ALA 39 H 0.01 0.41 0.13 -0.55 8.40 8.39 2daxA4 ALA 39 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2daxA4 ALA 39 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2daxA4 GLU 40 H 0.02 0.75 -0.28 -0.55 8.60 8.54 2daxA4 GLU 40 HA 0.01 -0.00 0.40 -0.75 4.29 3.94 2daxA4 GLU 40 HB2 0.03 0.19 -0.01 -0.04 2.09 2.25 2daxA4 GLU 40 HB3 0.01 -0.08 -0.06 -0.04 1.99 1.82 2daxA4 GLU 40 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 2daxA4 GLU 40 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 2daxA4 LEU 41 H 0.02 0.43 -0.23 -0.55 8.37 8.05 2daxA4 LEU 41 HA 0.03 -0.06 0.41 -0.75 4.35 3.97 2daxA4 LEU 41 HB2 0.04 0.13 0.28 -0.04 1.64 2.04 2daxA4 LEU 41 HB3 0.02 0.06 0.15 -0.04 1.64 1.82 2daxA4 LEU 41 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 2daxA4 LEU 41 HD13 0.06 -0.03 0.09 -0.04 0.93 1.01 2daxA4 LEU 41 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 2daxA4 LYS 42 H 0.01 0.43 -0.31 -0.55 8.42 8.00 2daxA4 LYS 42 HA 0.01 0.05 0.53 -0.75 4.32 4.15 2daxA4 LYS 42 HB2 0.00 0.18 0.19 -0.04 1.87 2.20 2daxA4 LYS 42 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 2daxA4 LYS 42 HG2 -0.00 0.01 -0.00 -0.04 1.46 1.43 2daxA4 LYS 42 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 2daxA4 LYS 42 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 2daxA4 LYS 42 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 2daxA4 LYS 42 HE2 -0.01 -0.06 -0.30 -0.04 2.99 2.58 2daxA4 LYS 42 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 2daxA4 ASP 43 H 0.00 0.50 0.08 -0.55 8.40 8.44 2daxA4 ASP 43 HA 0.00 0.03 0.36 -0.75 4.63 4.26 2daxA4 ASP 43 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 2daxA4 ASP 43 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 2daxA4 CYS 44 H 0.00 0.52 -0.45 -0.55 8.50 8.03 2daxA4 CYS 44 HA -0.00 -0.07 0.43 -0.75 4.58 4.18 2daxA4 CYS 44 HB2 0.01 0.26 0.13 -0.04 2.97 3.33 2daxA4 CYS 44 HB3 0.00 -0.05 0.01 -0.04 2.97 2.89 2daxA4 ILE 45 H 0.01 0.39 -0.04 -0.55 8.25 8.06 2daxA4 ILE 45 HA 0.00 0.07 0.47 -0.75 4.18 3.97 2daxA4 ILE 45 HB 0.01 0.03 0.20 -0.04 1.89 2.09 2daxA4 ILE 45 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 2daxA4 ILE 45 HG13 0.01 0.04 0.13 -0.04 1.21 1.35 2daxA4 ILE 45 HG23 0.00 0.01 -0.05 -0.04 0.93 0.86 2daxA4 ILE 45 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 2daxA4 GLU 46 H 0.00 0.69 -0.00 -0.55 8.60 8.75 2daxA4 GLU 46 HA 0.00 0.04 0.38 -0.75 4.29 3.95 2daxA4 GLU 46 HB2 0.00 0.01 0.05 -0.04 2.09 2.11 2daxA4 GLU 46 HB3 0.00 0.00 -0.06 -0.04 1.99 1.89 2daxA4 GLU 46 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 2daxA4 GLU 46 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 2daxA4 LYS 47 H -0.00 0.55 -0.17 -0.55 8.42 8.25 2daxA4 LYS 47 HA -0.00 0.03 0.42 -0.75 4.32 4.01 2daxA4 LYS 47 HB2 -0.00 0.09 0.21 -0.04 1.87 2.13 2daxA4 LYS 47 HB3 -0.00 -0.08 0.01 -0.04 1.79 1.68 2daxA4 LYS 47 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 2daxA4 LYS 47 HG3 -0.00 0.06 0.10 -0.04 1.46 1.58 2daxA4 LYS 47 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.53 2daxA4 LYS 47 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2daxA4 LYS 47 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2daxA4 LYS 47 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2daxA4 LYS 48 H -0.00 0.24 -0.55 -0.55 8.42 7.55 2daxA4 LYS 48 HA -0.00 0.04 0.32 -0.75 4.32 3.93 2daxA4 LYS 48 HB2 -0.00 0.11 -0.38 -0.04 1.87 1.56 2daxA4 LYS 48 HB3 -0.00 -0.06 0.22 -0.04 1.79 1.91 2daxA4 LYS 48 HG2 -0.00 0.04 0.09 -0.04 1.46 1.55 2daxA4 LYS 48 HG3 -0.00 0.07 -0.03 -0.04 1.46 1.46 2daxA4 LYS 48 HD2 -0.00 -0.07 0.00 -0.04 1.69 1.58 2daxA4 LYS 48 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 2daxA4 LYS 48 HE2 -0.00 0.12 -0.02 -0.04 2.99 3.05 2daxA4 LYS 48 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 2daxA4 THR 49 H -0.00 0.06 -0.03 -0.55 8.28 7.76 2daxA4 THR 49 HA -0.01 0.25 0.86 -0.75 4.39 4.75 2daxA4 THR 49 HB -0.01 0.16 -0.16 -0.04 4.32 4.28 2daxA4 THR 49 HG23 -0.01 -0.08 -0.08 -0.04 1.22 1.01 2daxA4 MET 50 H -0.01 0.08 0.11 -0.55 8.47 8.11 2daxA4 MET 50 HA -0.01 -0.07 0.28 -0.75 4.52 3.97 2daxA4 MET 50 HB2 -0.01 0.25 -0.12 -0.04 2.15 2.23 2daxA4 MET 50 HB3 -0.01 -0.05 0.11 -0.04 2.03 2.05 2daxA4 MET 50 HG2 -0.00 0.09 -0.33 -0.04 2.63 2.35 2daxA4 MET 50 HG3 -0.00 -0.11 -0.15 -0.04 2.56 2.26 2daxA4 MET 50 HE3 0.00 0.08 -0.14 -0.04 2.10 2.00 2daxA4 GLU 51 H -0.02 0.02 -0.15 -0.55 8.60 7.90 2daxA4 GLU 51 HA -0.03 0.13 0.26 -0.75 4.29 3.90 2daxA4 GLU 51 HB2 -0.03 0.07 -0.06 -0.04 2.09 2.03 2daxA4 GLU 51 HB3 -0.02 0.02 0.02 -0.04 1.99 1.96 2daxA4 GLU 51 HG2 -0.02 -0.17 0.00 -0.04 2.34 2.11 2daxA4 GLU 51 HG3 -0.04 0.07 -0.22 -0.04 2.34 2.11 2daxA4 GLY 52 H -0.05 -0.10 -0.35 -0.55 8.43 7.37 2daxA4 GLY 52 HA2 -0.11 -0.05 0.26 -0.51 4.01 3.60 2daxA4 GLY 52 HA3 -0.12 0.29 0.88 -0.51 4.01 4.55 2daxA4 ARG 53 H -0.13 0.07 0.04 -0.55 8.46 7.89 2daxA4 ARG 53 HA -0.08 -0.01 0.31 -0.75 4.34 3.81 2daxA4 ARG 53 HB2 0.08 0.03 -0.12 -0.04 1.90 1.84 2daxA4 ARG 53 HB3 0.02 0.01 0.01 -0.04 1.80 1.79 2daxA4 ARG 53 HG2 -0.13 -0.06 0.05 -0.04 1.67 1.48 2daxA4 ARG 53 HG3 0.23 0.02 -0.24 -0.04 1.67 1.65 2daxA4 ARG 53 HD2 0.28 0.06 -0.08 -0.04 3.22 3.44 2daxA4 ARG 53 HD3 0.16 0.05 -0.05 -0.04 3.22 3.34 2daxA4 SER 54 H -0.04 -0.01 0.14 -0.55 8.46 8.00 2daxA4 SER 54 HA -0.19 0.26 0.85 -0.75 4.49 4.66 2daxA4 SER 54 HB2 -0.05 0.07 0.02 -0.04 3.95 3.95 2daxA4 SER 54 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 2daxA4 SER 55 H 0.08 -0.04 0.06 -0.55 8.46 8.02 2daxA4 SER 55 HA 0.15 0.17 0.82 -0.75 4.49 4.87 2daxA4 SER 55 HB2 0.08 -0.09 0.15 -0.04 3.95 4.05 2daxA4 SER 55 HB3 0.08 0.06 0.05 -0.04 3.93 4.09 2daxA4 LYS 56 H 0.16 0.20 0.05 -0.55 8.42 8.27 2daxA4 LYS 56 HA 0.15 0.10 0.24 -0.75 4.32 4.06 2daxA4 LYS 56 HB2 -0.06 -0.03 0.01 -0.04 1.87 1.75 2daxA4 LYS 56 HB3 -0.06 -0.02 -0.22 -0.04 1.79 1.45 2daxA4 LYS 56 HG2 -0.43 0.25 -0.10 -0.04 1.46 1.13 2daxA4 LYS 56 HG3 -0.85 0.00 -0.07 -0.04 1.46 0.49 2daxA4 LYS 56 HD2 -0.21 -0.01 -0.15 -0.04 1.69 1.29 2daxA4 LYS 56 HD3 -0.44 -0.07 -0.09 -0.04 1.68 1.04 2daxA4 LYS 56 HE2 -0.20 0.01 -0.03 -0.04 2.99 2.73 2daxA4 LYS 56 HE3 -0.47 0.04 -0.02 -0.04 2.99 2.49 2daxA4 VAL 57 H 0.09 0.35 0.17 -0.55 8.24 8.29 2daxA4 VAL 57 HA 0.14 0.09 0.63 -0.75 4.13 4.23 2daxA4 VAL 57 HB 0.16 -0.10 0.23 -0.04 2.12 2.37 2daxA4 VAL 57 HG13 0.10 0.00 -0.13 -0.04 0.97 0.90 2daxA4 VAL 57 HG23 0.09 0.03 -0.05 -0.04 0.95 0.98 2daxA4 TYR 58 H 0.21 0.24 0.21 -0.55 8.29 8.39 2daxA4 TYR 58 HA -0.05 0.46 1.11 -0.75 4.56 5.33 2daxA4 TYR 58 HB2 -0.04 0.03 -0.06 -0.04 3.06 2.96 2daxA4 TYR 58 HB3 0.01 -0.05 0.15 -0.04 2.98 3.05 2daxA4 TYR 58 HD2 -0.07 0.14 -0.05 -0.04 7.15 7.13 2daxA4 TYR 58 HE2 -0.06 -0.04 -0.07 -0.04 6.85 6.64 2daxA4 PHE 59 H -0.51 0.43 0.19 -0.55 8.34 7.90 2daxA4 PHE 59 HA -0.43 -0.02 1.08 -0.75 4.62 4.50 2daxA4 PHE 59 HB2 -0.18 0.09 -0.15 -0.04 3.15 2.88 2daxA4 PHE 59 HB3 -0.14 -0.02 -0.14 -0.04 3.06 2.71 2daxA4 PHE 59 HD2 -0.12 -0.01 -0.29 -0.04 7.28 6.82 2daxA4 PHE 59 HE2 -0.08 -0.01 -0.07 -0.04 7.38 7.19 2daxA4 PHE 59 HZ -0.06 -0.06 -0.04 -0.04 7.32 7.12 2daxA4 THR 60 H -0.32 0.34 0.32 -0.55 8.28 8.08 2daxA4 THR 60 HA -0.24 0.18 0.69 -0.75 4.39 4.27 2daxA4 THR 60 HB -0.12 0.05 0.10 -0.04 4.32 4.31 2daxA4 THR 60 HG23 -0.04 0.00 -0.23 -0.04 1.22 0.92 2daxA4 ILE 61 H -0.12 0.23 0.21 -0.55 8.25 8.02 2daxA4 ILE 61 HA -0.14 0.17 1.05 -0.75 4.18 4.51 2daxA4 ILE 61 HB -0.12 -0.07 0.16 -0.04 1.89 1.82 2daxA4 ILE 61 HG12 -0.23 0.04 -0.17 -0.04 1.49 1.09 2daxA4 ILE 61 HG13 -0.11 0.05 -0.27 -0.04 1.21 0.85 2daxA4 ILE 61 HG23 -0.45 0.03 -0.20 -0.04 0.93 0.27 2daxA4 ILE 61 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 2daxA4 ASN 62 H -0.03 0.67 0.33 -0.55 8.53 8.96 2daxA4 ASN 62 HA 0.06 0.33 0.95 -0.75 4.76 5.35 2daxA4 ASN 62 HB2 0.05 0.30 0.32 -0.04 2.88 3.51 2daxA4 ASN 62 HB3 0.06 -0.10 0.03 -0.04 2.79 2.74 2daxA4 ASN 62 HD21 0.00 0.19 -0.18 -0.04 7.03 7.01 2daxA4 ASN 62 HD22 -0.00 -0.08 -0.17 -0.04 7.74 7.44 2daxA4 MET 63 H 0.13 0.43 0.27 -0.55 8.47 8.74 2daxA4 MET 63 HA 0.15 0.18 1.00 -0.75 4.52 5.10 2daxA4 MET 63 HB2 0.10 -0.05 0.14 -0.04 2.15 2.30 2daxA4 MET 63 HB3 0.09 0.05 -0.01 -0.04 2.03 2.12 2daxA4 MET 63 HG2 0.32 0.11 -0.17 -0.04 2.63 2.85 2daxA4 MET 63 HG3 0.13 -0.02 -0.24 -0.04 2.56 2.39 2daxA4 MET 63 HE3 0.04 0.04 0.05 -0.04 2.10 2.19 2daxA4 ASN 64 H 0.09 0.18 0.14 -0.55 8.53 8.39 2daxA4 ASN 64 HA 0.12 0.26 0.80 -0.75 4.76 5.18 2daxA4 ASN 64 HB2 0.06 -0.01 0.17 -0.04 2.88 3.05 2daxA4 ASN 64 HB3 0.05 0.00 -0.02 -0.04 2.79 2.78 2daxA4 ASN 64 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.96 2daxA4 ASN 64 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.62 2daxA4 LEU 65 H 0.12 0.30 0.37 -0.55 8.37 8.62 2daxA4 LEU 65 HA 0.01 0.15 0.75 -0.75 4.35 4.51 2daxA4 LEU 65 HB2 -0.04 -0.05 -0.07 -0.04 1.64 1.43 2daxA4 LEU 65 HB3 -0.04 0.09 0.12 -0.04 1.64 1.77 2daxA4 LEU 65 HG 0.01 -0.05 -0.78 -0.04 1.64 0.77 2daxA4 LEU 65 HD13 -0.28 0.04 -0.04 -0.04 0.93 0.60 2daxA4 LEU 65 HD23 -0.02 0.08 -0.08 -0.04 0.89 0.82 2daxA4 ASP 66 H 0.00 0.18 0.15 -0.55 8.40 8.18 2daxA4 ASP 66 HA 0.03 0.15 0.89 -0.75 4.63 4.95 2daxA4 ASP 66 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.80 2daxA4 ASP 66 HB3 0.01 0.01 -0.06 -0.04 2.70 2.62 2daxA4 VAL 67 H 0.05 0.21 0.27 -0.55 8.24 8.22 2daxA4 VAL 67 HA 0.03 0.18 0.73 -0.75 4.13 4.32 2daxA4 VAL 67 HB 0.08 0.09 -0.02 -0.04 2.12 2.22 2daxA4 VAL 67 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.00 2daxA4 VAL 67 HG23 0.06 0.00 -0.07 -0.04 0.95 0.90 2daxA4 SER 68 H 0.03 0.23 0.12 -0.55 8.46 8.29 2daxA4 SER 68 HA 0.01 0.11 0.38 -0.75 4.49 4.23 2daxA4 SER 68 HB2 0.02 -0.05 -0.26 -0.04 3.95 3.62 2daxA4 SER 68 HB3 0.01 -0.10 0.08 -0.04 3.93 3.88 2daxA4 ASP 69 H 0.00 0.22 0.15 -0.55 8.40 8.22 2daxA4 ASP 69 HA 0.00 0.10 0.37 -0.75 4.63 4.35 2daxA4 ASP 69 HB2 0.01 0.13 -0.03 -0.04 2.71 2.78 2daxA4 ASP 69 HB3 0.01 -0.08 0.15 -0.04 2.70 2.73 2daxA4 GLU 70 H 0.00 0.08 -0.14 -0.55 8.60 8.00 2daxA4 GLU 70 HA 0.00 0.03 0.23 -0.75 4.29 3.80 2daxA4 GLU 70 HB2 0.00 0.08 -0.07 -0.04 2.09 2.06 2daxA4 GLU 70 HB3 0.00 0.02 0.17 -0.04 1.99 2.13 2daxA4 GLU 70 HG2 0.00 -0.12 -0.03 -0.04 2.34 2.15 2daxA4 GLU 70 HG3 0.00 0.02 -0.05 -0.04 2.34 2.27 2daxA4 LYS 71 H 0.01 0.29 -0.89 -0.55 8.42 7.28 2daxA4 LYS 71 HA 0.01 0.16 0.96 -0.75 4.32 4.70 2daxA4 LYS 71 HB2 0.02 0.15 0.14 -0.04 1.87 2.14 2daxA4 LYS 71 HB3 0.02 -0.05 0.16 -0.04 1.79 1.88 2daxA4 LYS 71 HG2 0.01 0.10 -0.05 -0.04 1.46 1.48 2daxA4 LYS 71 HG3 0.01 -0.09 0.07 -0.04 1.46 1.41 2daxA4 LYS 71 HD2 0.01 -0.05 0.16 -0.04 1.69 1.77 2daxA4 LYS 71 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 2daxA4 LYS 71 HE2 0.01 0.01 0.08 -0.04 2.99 3.05 2daxA4 LYS 71 HE3 0.01 0.00 0.08 -0.04 2.99 3.05 2daxA4 MET 72 H 0.03 0.23 0.23 -0.55 8.47 8.40 2daxA4 MET 72 HA 0.06 -0.02 0.95 -0.75 4.52 4.76 2daxA4 MET 72 HB2 0.06 -0.01 0.10 -0.04 2.15 2.26 2daxA4 MET 72 HB3 0.04 -0.02 -0.35 -0.04 2.03 1.65 2daxA4 MET 72 HG2 0.03 -0.09 -0.05 -0.04 2.63 2.48 2daxA4 MET 72 HG3 0.04 0.01 -0.13 -0.04 2.56 2.43 2daxA4 MET 72 HE3 0.03 -0.02 -0.25 -0.04 2.10 1.83 2daxA4 ALA 73 H 0.12 0.45 0.37 -0.55 8.40 8.80 2daxA4 ALA 73 HA 0.03 0.17 0.71 -0.75 4.34 4.49 2daxA4 ALA 73 HB3 0.00 0.01 -0.03 -0.04 1.41 1.34 2daxA4 MET 74 H -0.04 0.16 0.13 -0.55 8.47 8.17 2daxA4 MET 74 HA 0.12 0.20 0.93 -0.75 4.52 5.01 2daxA4 MET 74 HB2 0.03 0.04 -0.04 -0.04 2.15 2.14 2daxA4 MET 74 HB3 -0.01 -0.04 0.15 -0.04 2.03 2.10 2daxA4 MET 74 HG2 0.01 -0.05 -0.21 -0.04 2.63 2.34 2daxA4 MET 74 HG3 0.05 0.04 -0.16 -0.04 2.56 2.45 2daxA4 MET 74 HE3 0.04 0.02 -0.05 -0.04 2.10 2.07 2daxA4 PHE 75 H 0.34 0.37 0.13 -0.55 8.34 8.62 2daxA4 PHE 75 HA 0.01 0.19 0.86 -0.75 4.62 4.92 2daxA4 PHE 75 HB2 0.03 0.13 0.19 -0.04 3.15 3.46 2daxA4 PHE 75 HB3 0.03 -0.03 -0.03 -0.04 3.06 2.98 2daxA4 PHE 75 HD2 0.03 0.03 -0.13 -0.04 7.28 7.16 2daxA4 PHE 75 HE2 0.03 0.00 -0.15 -0.04 7.38 7.23 2daxA4 PHE 75 HZ 0.04 0.03 -0.18 -0.04 7.32 7.17 2daxA4 SER 76 H 0.04 0.43 0.30 -0.55 8.46 8.69 2daxA4 SER 76 HA 0.04 0.31 0.95 -0.75 4.49 5.03 2daxA4 SER 76 HB2 0.00 -0.01 0.22 -0.04 3.95 4.13 2daxA4 SER 76 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 2daxA4 LEU 77 H 0.01 0.58 0.21 -0.55 8.37 8.62 2daxA4 LEU 77 HA 0.01 0.14 0.61 -0.75 4.35 4.35 2daxA4 LEU 77 HB2 -0.03 0.06 0.24 -0.04 1.64 1.87 2daxA4 LEU 77 HB3 -0.05 -0.03 -0.00 -0.04 1.64 1.51 2daxA4 LEU 77 HG 0.05 -0.01 -0.12 -0.04 1.64 1.51 2daxA4 LEU 77 HD13 0.09 0.04 -0.11 -0.04 0.93 0.91 2daxA4 LEU 77 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.81 2daxA4 ALA 78 H -0.00 0.65 0.17 -0.55 8.40 8.68 2daxA4 ALA 78 HA 0.02 0.03 0.50 -0.75 4.34 4.13 2daxA4 ALA 78 HB3 0.12 0.07 0.13 -0.04 1.41 1.69 2daxA4 CYS 79 H -0.33 0.40 0.30 -0.55 8.50 8.32 2daxA4 CYS 79 HA -0.17 0.14 0.62 -0.75 4.58 4.42 2daxA4 CYS 79 HB2 -0.38 -0.07 -0.03 -0.04 2.97 2.46 2daxA4 CYS 79 HB3 -0.32 -0.01 -0.04 -0.04 2.97 2.55 2daxA4 ILE 80 H -0.14 0.00 -0.03 -0.55 8.25 7.53 2daxA4 ILE 80 HA 0.00 0.36 0.82 -0.75 4.18 4.61 2daxA4 ILE 80 HB -0.09 -0.03 0.08 -0.04 1.89 1.81 2daxA4 ILE 80 HG12 0.05 0.00 -0.16 -0.04 1.49 1.34 2daxA4 ILE 80 HG13 -0.01 -0.00 -0.69 -0.04 1.21 0.47 2daxA4 ILE 80 HG23 -0.09 0.01 -0.28 -0.04 0.93 0.52 2daxA4 ILE 80 HD13 -0.19 0.01 -0.11 -0.04 0.88 0.55 2daxA4 LEU 81 H 0.04 0.60 0.19 -0.55 8.37 8.65 2daxA4 LEU 81 HA -0.18 0.10 0.67 -0.75 4.35 4.18 2daxA4 LEU 81 HB2 0.07 -0.10 0.25 -0.04 1.64 1.82 2daxA4 LEU 81 HB3 0.01 0.08 0.07 -0.04 1.64 1.76 2daxA4 LEU 81 HG 0.27 0.07 0.06 -0.04 1.64 2.00 2daxA4 LEU 81 HD13 0.11 -0.00 0.01 -0.04 0.93 1.00 2daxA4 LEU 81 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.52 2daxA4 PRO 82 HA -0.41 0.11 0.36 -0.51 4.44 3.99 2daxA4 PRO 82 HB2 -0.08 -0.09 0.10 -0.04 2.28 2.17 2daxA4 PRO 82 HB3 -0.15 0.12 0.10 -0.04 2.02 2.05 2daxA4 PRO 82 HG2 0.05 -0.32 0.07 -0.04 2.03 1.79 2daxA4 PRO 82 HG3 -0.03 0.33 0.02 -0.04 2.03 2.31 2daxA4 PRO 82 HD2 -0.17 0.01 0.25 -0.04 3.68 3.73 2daxA4 PRO 82 HD3 -0.14 0.36 0.39 -0.04 3.65 4.22 2daxA4 PHE 83 H -0.32 0.19 0.08 -0.55 8.34 7.74 2daxA4 PHE 83 HA 0.04 0.18 0.58 -0.75 4.62 4.67 2daxA4 PHE 83 HB2 0.02 0.01 0.09 -0.04 3.15 3.23 2daxA4 PHE 83 HB3 0.02 0.03 0.16 -0.04 3.06 3.23 2daxA4 PHE 83 HD2 0.02 0.01 -0.11 -0.04 7.28 7.16 2daxA4 PHE 83 HE2 0.02 -0.05 -0.28 -0.04 7.38 7.03 2daxA4 PHE 83 HZ 0.01 0.21 -0.27 -0.04 7.32 7.23 2daxA4 LYS 84 H 0.10 -0.05 -0.76 -0.55 8.42 7.16 2daxA4 LYS 84 HA 0.09 0.25 0.86 -0.75 4.32 4.77 2daxA4 LYS 84 HB2 0.07 -0.12 -0.02 -0.04 1.87 1.76 2daxA4 LYS 84 HB3 0.05 0.05 0.01 -0.04 1.79 1.86 2daxA4 LYS 84 HG2 0.10 0.02 -0.60 -0.04 1.46 0.94 2daxA4 LYS 84 HG3 0.04 -0.01 -0.09 -0.04 1.46 1.35 2daxA4 LYS 84 HD2 0.04 0.02 -0.07 -0.04 1.69 1.64 2daxA4 LYS 84 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 2daxA4 LYS 84 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2daxA4 LYS 84 HE3 0.06 0.03 -0.03 -0.04 2.99 3.00 2daxA4 TYR 85 H 0.19 0.01 -0.08 -0.55 8.29 7.86 2daxA4 TYR 85 HA 0.01 -0.02 -0.12 -0.75 4.56 3.67 2daxA4 TYR 85 HB2 0.02 0.05 0.04 -0.04 3.06 3.13 2daxA4 TYR 85 HB3 0.04 0.01 -0.14 -0.04 2.98 2.84 2daxA4 TYR 85 HD2 0.03 0.16 -0.26 -0.04 7.15 7.03 2daxA4 TYR 85 HE2 0.04 -0.04 0.00 -0.04 6.85 6.81 2daxA4 PRO 86 HA -1.69 0.07 0.06 -0.51 4.44 2.37 2daxA4 PRO 86 HB2 -0.35 0.01 -0.57 -0.04 2.28 1.33 2daxA4 PRO 86 HB3 -0.64 -0.09 -0.40 -0.04 2.02 0.85 2daxA4 PRO 86 HG2 -0.17 0.12 -0.15 -0.04 2.03 1.80 2daxA4 PRO 86 HG3 -0.18 0.00 -0.05 -0.04 2.03 1.76 2daxA4 PRO 86 HD2 -0.09 0.14 0.27 -0.04 3.68 3.96 2daxA4 PRO 86 HD3 -0.15 0.01 0.09 -0.04 3.65 3.56 2daxA4 ALA 87 H -0.07 0.44 -0.35 -0.55 8.40 7.89 2daxA4 ALA 87 HA -0.08 0.05 0.22 -0.75 4.34 3.78 2daxA4 ALA 87 HB3 0.01 -0.07 -0.14 -0.04 1.41 1.17 2daxA4 VAL 88 H 0.09 -0.07 -0.37 -0.55 8.24 7.35 2daxA4 VAL 88 HA 0.08 0.20 0.93 -0.75 4.13 4.59 2daxA4 VAL 88 HB 0.05 0.10 0.02 -0.04 2.12 2.25 2daxA4 VAL 88 HG13 0.03 0.00 -0.17 -0.04 0.97 0.80 2daxA4 VAL 88 HG23 0.05 -0.03 0.00 -0.04 0.95 0.93 2daxA4 LEU 89 H 0.15 0.14 0.15 -0.55 8.37 8.26 2daxA4 LEU 89 HA 0.35 -0.00 0.36 -0.75 4.35 4.30 2daxA4 LEU 89 HB2 0.07 -0.01 0.15 -0.04 1.64 1.81 2daxA4 LEU 89 HB3 0.05 0.04 0.13 -0.04 1.64 1.82 2daxA4 LEU 89 HG 0.19 -0.01 0.14 -0.04 1.64 1.92 2daxA4 LEU 89 HD13 0.04 0.04 0.04 -0.04 0.93 1.01 2daxA4 LEU 89 HD23 0.20 -0.03 0.08 -0.04 0.89 1.10 2daxA4 PRO 90 HA -0.18 0.22 0.54 -0.51 4.44 4.52 2daxA4 PRO 90 HB2 -0.18 -0.17 0.01 -0.04 2.28 1.90 2daxA4 PRO 90 HB3 -0.36 0.01 0.01 -0.04 2.02 1.65 2daxA4 PRO 90 HG2 -0.11 0.01 0.01 -0.04 2.03 1.89 2daxA4 PRO 90 HG3 -0.25 -0.02 0.05 -0.04 2.03 1.77 2daxA4 PRO 90 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 2daxA4 PRO 90 HD3 -0.47 0.11 0.19 -0.04 3.65 3.44 2daxA4 GLU 91 H -0.12 0.24 0.20 -0.55 8.60 8.37 2daxA4 GLU 91 HA -0.08 0.26 0.88 -0.75 4.29 4.61 2daxA4 GLU 91 HB2 -0.10 -0.04 0.19 -0.04 2.09 2.11 2daxA4 GLU 91 HB3 -0.08 0.02 0.13 -0.04 1.99 2.02 2daxA4 GLU 91 HG2 -0.08 0.05 -0.17 -0.04 2.34 2.10 2daxA4 GLU 91 HG3 -0.08 -0.04 -0.01 -0.04 2.34 2.17 2daxA4 ILE 92 H -0.09 0.22 -0.24 -0.55 8.25 7.58 2daxA4 ILE 92 HA -0.10 0.22 0.42 -0.75 4.18 3.96 2daxA4 ILE 92 HB -0.07 0.03 0.02 -0.04 1.89 1.82 2daxA4 ILE 92 HG12 -0.12 -0.00 -0.09 -0.04 1.49 1.23 2daxA4 ILE 92 HG13 -0.11 -0.11 -0.09 -0.04 1.21 0.85 2daxA4 ILE 92 HG23 -0.05 -0.02 -0.30 -0.04 0.93 0.51 2daxA4 ILE 92 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.78 2daxA4 THR 93 H -0.05 0.58 0.19 -0.55 8.28 8.45 2daxA4 THR 93 HA -0.04 0.14 0.95 -0.75 4.39 4.68 2daxA4 THR 93 HB -0.03 -0.04 0.22 -0.04 4.32 4.43 2daxA4 THR 93 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.00 2daxA4 VAL 94 H -0.02 0.17 0.05 -0.55 8.24 7.90 2daxA4 VAL 94 HA 0.05 0.10 0.57 -0.75 4.13 4.11 2daxA4 VAL 94 HB 0.04 0.01 0.05 -0.04 2.12 2.18 2daxA4 VAL 94 HG13 0.23 -0.00 -0.13 -0.04 0.97 1.03 2daxA4 VAL 94 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.84 2daxA4 ARG 95 H 0.06 0.30 0.29 -0.55 8.46 8.56 2daxA4 ARG 95 HA -0.01 0.17 0.87 -0.75 4.34 4.61 2daxA4 ARG 95 HB2 -0.01 0.06 0.15 -0.04 1.90 2.05 2daxA4 ARG 95 HB3 -0.04 -0.03 -0.00 -0.04 1.80 1.69 2daxA4 ARG 95 HG2 -0.01 0.06 -0.54 -0.04 1.67 1.13 2daxA4 ARG 95 HG3 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2daxA4 ARG 95 HD2 -0.03 -0.05 -0.00 -0.04 3.22 3.10 2daxA4 ARG 95 HD3 -0.02 0.09 0.03 -0.04 3.22 3.28 2daxA4 SER 96 H -0.08 0.32 0.08 -0.55 8.46 8.23 2daxA4 SER 96 HA -0.27 0.13 0.61 -0.75 4.49 4.20 2daxA4 SER 96 HB2 -0.93 0.16 -0.15 -0.04 3.95 2.98 2daxA4 SER 96 HB3 -0.28 -0.06 -0.01 -0.04 3.93 3.54 2daxA4 VAL 97 H -0.15 0.20 0.14 -0.55 8.24 7.88 2daxA4 VAL 97 HA -0.06 0.10 0.34 -0.75 4.13 3.76 2daxA4 VAL 97 HB -0.04 0.06 0.08 -0.04 2.12 2.17 2daxA4 VAL 97 HG13 -0.06 0.01 0.07 -0.04 0.97 0.96 2daxA4 VAL 97 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.78 2daxA4 LEU 98 H -0.15 -0.11 -0.60 -0.55 8.37 6.97 2daxA4 LEU 98 HA -0.02 0.12 0.43 -0.75 4.35 4.12 2daxA4 LEU 98 HB2 -0.02 -0.05 -0.05 -0.04 1.64 1.48 2daxA4 LEU 98 HB3 0.02 0.03 -0.07 -0.04 1.64 1.58 2daxA4 LEU 98 HG -0.16 -0.11 -0.03 -0.04 1.64 1.30 2daxA4 LEU 98 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2daxA4 LEU 98 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2daxA4 LEU 99 H -0.05 -0.04 -0.12 -0.55 8.37 7.61 2daxA4 LEU 99 HA 0.05 -0.01 0.37 -0.75 4.35 4.01 2daxA4 LEU 99 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 2daxA4 LEU 99 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.54 2daxA4 LEU 99 HG 0.17 -0.06 -0.07 -0.04 1.64 1.64 2daxA4 LEU 99 HD13 0.19 -0.00 -0.12 -0.04 0.93 0.95 2daxA4 LEU 99 HD23 0.14 0.00 -0.18 -0.04 0.89 0.81 2daxA4 SER 100 H 0.03 0.04 0.18 -0.55 8.46 8.16 2daxA4 SER 100 HA 0.00 0.27 0.56 -0.75 4.49 4.57 2daxA4 SER 100 HB2 0.02 0.20 0.16 -0.04 3.95 4.28 2daxA4 SER 100 HB3 0.02 -0.22 0.12 -0.04 3.93 3.81 2daxA4 ARG 101 H -0.00 0.20 0.16 -0.55 8.46 8.26 2daxA4 ARG 101 HA -0.01 0.13 0.36 -0.75 4.34 4.06 2daxA4 ARG 101 HB2 -0.00 -0.05 0.15 -0.04 1.90 1.96 2daxA4 ARG 101 HB3 -0.01 0.05 0.01 -0.04 1.80 1.82 2daxA4 ARG 101 HG2 -0.01 0.04 0.06 -0.04 1.67 1.71 2daxA4 ARG 101 HG3 -0.01 0.00 0.10 -0.04 1.67 1.72 2daxA4 ARG 101 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2daxA4 ARG 101 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 2daxA4 SER 102 H 0.01 0.04 -0.18 -0.55 8.46 7.77 2daxA4 SER 102 HA 0.00 0.16 0.50 -0.75 4.49 4.40 2daxA4 SER 102 HB2 0.02 -0.07 0.13 -0.04 3.95 3.99 2daxA4 SER 102 HB3 0.02 0.08 -0.01 -0.04 3.93 3.98 2daxA4 GLN 103 H 0.03 0.05 -0.05 -0.55 8.47 7.96 2daxA4 GLN 103 HA 0.07 0.08 0.32 -0.75 4.36 4.08 2daxA4 GLN 103 HB2 0.05 -0.20 0.16 -0.04 2.15 2.12 2daxA4 GLN 103 HB3 0.09 0.07 -0.04 -0.04 2.02 2.10 2daxA4 GLN 103 HG2 0.07 -0.06 0.10 -0.04 2.40 2.47 2daxA4 GLN 103 HG3 0.09 0.09 0.08 -0.04 2.39 2.60 2daxA4 GLN 103 HE21 0.08 -0.02 0.04 -0.04 6.97 7.03 2daxA4 GLN 103 HE22 0.12 0.05 0.02 -0.04 7.69 7.83 2daxA4 GLN 104 H -0.01 0.45 -0.27 -0.55 8.47 8.09 2daxA4 GLN 104 HA -0.07 -0.06 0.27 -0.75 4.36 3.74 2daxA4 GLN 104 HB2 -0.02 0.08 -0.08 -0.04 2.15 2.10 2daxA4 GLN 104 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.02 2daxA4 GLN 104 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 2daxA4 GLN 104 HG3 -0.03 -0.03 -0.15 -0.04 2.39 2.14 2daxA4 GLN 104 HE21 -0.05 -0.12 0.10 -0.04 6.97 6.85 2daxA4 GLN 104 HE22 0.04 -0.11 -0.13 -0.04 7.69 7.44 2daxA4 THR 105 H -0.03 0.35 -0.35 -0.55 8.28 7.70 2daxA4 THR 105 HA -0.04 -0.04 0.39 -0.75 4.39 3.95 2daxA4 THR 105 HB -0.01 0.13 0.22 -0.04 4.32 4.61 2daxA4 THR 105 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 2daxA4 GLN 106 H -0.02 0.41 -0.05 -0.55 8.47 8.27 2daxA4 GLN 106 HA 0.02 -0.02 0.36 -0.75 4.36 3.96 2daxA4 GLN 106 HB2 0.07 -0.02 0.10 -0.04 2.15 2.26 2daxA4 GLN 106 HB3 0.09 0.07 0.09 -0.04 2.02 2.23 2daxA4 GLN 106 HG2 0.21 -0.00 -0.02 -0.04 2.40 2.54 2daxA4 GLN 106 HG3 0.29 -0.01 -0.11 -0.04 2.39 2.53 2daxA4 GLN 106 HE21 0.14 -0.01 0.01 -0.04 6.97 7.06 2daxA4 GLN 106 HE22 0.07 0.01 -0.01 -0.04 7.69 7.71 2daxA4 LEU 107 H -0.30 0.55 -0.21 -0.55 8.37 7.86 2daxA4 LEU 107 HA -0.55 -0.01 0.35 -0.75 4.35 3.39 2daxA4 LEU 107 HB2 -0.89 -0.02 0.02 -0.04 1.64 0.71 2daxA4 LEU 107 HB3 -0.24 0.16 0.18 -0.04 1.64 1.69 2daxA4 LEU 107 HG -0.03 -0.02 -0.04 -0.04 1.64 1.50 2daxA4 LEU 107 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.84 2daxA4 LEU 107 HD23 0.05 -0.01 -0.27 -0.04 0.89 0.62 2daxA4 ASN 108 H -0.12 0.68 0.04 -0.55 8.53 8.59 2daxA4 ASN 108 HA -0.10 -0.08 0.43 -0.75 4.76 4.25 2daxA4 ASN 108 HB2 -0.07 0.16 0.23 -0.04 2.88 3.16 2daxA4 ASN 108 HB3 -0.07 0.02 0.04 -0.04 2.79 2.74 2daxA4 ASN 108 HD21 -0.05 0.16 0.02 -0.04 7.03 7.12 2daxA4 ASN 108 HD22 -0.02 0.27 0.16 -0.04 7.74 8.10 2daxA4 THR 109 H -0.07 0.66 0.05 -0.55 8.28 8.36 2daxA4 THR 109 HA -0.08 -0.03 0.34 -0.75 4.39 3.87 2daxA4 THR 109 HB -0.02 0.11 0.10 -0.04 4.32 4.46 2daxA4 THR 109 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 2daxA4 ASP 110 H -0.09 0.51 -0.47 -0.55 8.40 7.80 2daxA4 ASP 110 HA -0.12 -0.01 0.50 -0.75 4.63 4.25 2daxA4 ASP 110 HB2 0.08 0.24 0.24 -0.04 2.71 3.23 2daxA4 ASP 110 HB3 -0.12 -0.08 0.01 -0.04 2.70 2.48 2daxA4 LEU 111 H -0.53 0.66 0.17 -0.55 8.37 8.13 2daxA4 LEU 111 HA -1.63 -0.04 0.37 -0.75 4.35 2.30 2daxA4 LEU 111 HB2 -0.36 -0.03 0.10 -0.04 1.64 1.31 2daxA4 LEU 111 HB3 -0.27 0.15 0.25 -0.04 1.64 1.73 2daxA4 LEU 111 HG -0.17 0.02 -0.25 -0.04 1.64 1.20 2daxA4 LEU 111 HD13 -0.17 -0.04 0.03 -0.04 0.93 0.71 2daxA4 LEU 111 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 2daxA4 THR 112 H -0.24 0.59 -0.15 -0.55 8.28 7.93 2daxA4 THR 112 HA -0.11 -0.06 0.39 -0.75 4.39 3.86 2daxA4 THR 112 HB -0.11 0.14 0.06 -0.04 4.32 4.37 2daxA4 THR 112 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.06 2daxA4 ALA 113 H -0.18 0.43 -0.21 -0.55 8.40 7.89 2daxA4 ALA 113 HA -0.09 -0.04 0.38 -0.75 4.34 3.84 2daxA4 ALA 113 HB3 -0.08 0.03 0.16 -0.04 1.41 1.49 2daxA4 PHE 114 H -0.25 0.65 -0.08 -0.55 8.34 8.10 2daxA4 PHE 114 HA -0.07 -0.03 0.35 -0.75 4.62 4.12 2daxA4 PHE 114 HB2 -0.90 -0.03 0.12 -0.04 3.15 2.30 2daxA4 PHE 114 HB3 -0.66 0.30 0.24 -0.04 3.06 2.90 2daxA4 PHE 114 HD2 -0.19 -0.01 -0.00 -0.04 7.28 7.04 2daxA4 PHE 114 HE2 -0.47 -0.07 -0.17 -0.04 7.38 6.63 2daxA4 PHE 114 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.15 2daxA4 LEU 115 H -0.03 0.34 -0.10 -0.55 8.37 8.03 2daxA4 LEU 115 HA -0.41 -0.19 0.46 -0.75 4.35 3.46 2daxA4 LEU 115 HB2 -0.01 0.07 0.21 -0.04 1.64 1.86 2daxA4 LEU 115 HB3 0.01 0.05 0.12 -0.04 1.64 1.79 2daxA4 LEU 115 HG 0.20 0.09 0.11 -0.04 1.64 2.00 2daxA4 LEU 115 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 2daxA4 LEU 115 HD23 0.18 -0.05 -0.03 -0.04 0.89 0.96 2daxA4 GLN 116 H -0.08 0.46 0.02 -0.55 8.47 8.33 2daxA4 GLN 116 HA -0.10 -0.08 0.33 -0.75 4.36 3.76 2daxA4 GLN 116 HB2 -0.11 0.15 0.16 -0.04 2.15 2.31 2daxA4 GLN 116 HB3 -0.20 -0.08 0.03 -0.04 2.02 1.74 2daxA4 GLN 116 HG2 -0.06 0.07 0.12 -0.04 2.40 2.50 2daxA4 GLN 116 HG3 -0.08 -0.08 -0.10 -0.04 2.39 2.09 2daxA4 GLN 116 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 2daxA4 GLN 116 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 2daxA4 LYS 117 H -0.11 0.39 -0.76 -0.55 8.42 7.39 2daxA4 LYS 117 HA -0.10 0.07 0.75 -0.75 4.32 4.29 2daxA4 LYS 117 HB2 -0.04 -0.01 0.02 -0.04 1.87 1.80 2daxA4 LYS 117 HB3 0.00 -0.05 0.15 -0.04 1.79 1.85 2daxA4 LYS 117 HG2 -0.08 0.01 -0.05 -0.04 1.46 1.30 2daxA4 LYS 117 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.32 2daxA4 LYS 117 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 2daxA4 LYS 117 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.52 2daxA4 LYS 117 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2daxA4 LYS 117 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.93 2daxA4 HIS 118 H -0.07 0.61 0.27 -0.55 8.41 8.68 2daxA4 HIS 118 HA -0.14 -0.04 0.41 -0.75 4.63 4.11 2daxA4 HIS 118 HB2 -1.06 0.07 0.08 -0.04 3.26 2.31 2daxA4 HIS 118 HB3 -0.40 -0.09 -0.02 -0.04 3.20 2.65 2daxA4 HIS 118 HD2 -0.10 0.10 0.13 -0.04 6.97 7.05 2daxA4 HIS 118 HE1 0.23 -0.03 0.00 -0.04 7.75 7.91 2daxA4 CYS 119 H -0.18 0.17 0.10 -0.55 8.50 8.04 2daxA4 CYS 119 HA -0.00 0.15 0.88 -0.75 4.58 4.85 2daxA4 CYS 119 HB2 -0.04 -0.07 0.09 -0.04 2.97 2.91 2daxA4 CYS 119 HB3 0.03 -0.10 -0.09 -0.04 2.97 2.76 2daxA4 HIS 120 H 0.05 0.22 -0.09 -0.55 8.41 8.05 2daxA4 HIS 120 HA -0.02 0.06 0.84 -0.75 4.63 4.75 2daxA4 HIS 120 HB2 -0.04 0.42 -0.16 -0.04 3.26 3.44 2daxA4 HIS 120 HB3 -0.03 -0.06 0.16 -0.04 3.20 3.23 2daxA4 HIS 120 HD2 -0.01 -0.09 0.11 -0.04 6.97 6.94 2daxA4 HIS 120 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.65 2daxA4 GLY 121 H -0.06 0.10 0.04 -0.55 8.43 7.96 2daxA4 GLY 121 HA2 -0.20 0.18 0.17 -0.51 4.01 3.65 2daxA4 GLY 121 HA3 -0.18 0.21 0.91 -0.51 4.01 4.43 2daxA4 ASP 122 H -0.13 0.15 0.08 -0.55 8.40 7.95 2daxA4 ASP 122 HA -0.17 0.13 0.50 -0.75 4.63 4.33 2daxA4 ASP 122 HB2 -0.03 -0.03 -0.23 -0.04 2.71 2.37 2daxA4 ASP 122 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.62 2daxA4 VAL 123 H -0.09 0.23 0.06 -0.55 8.24 7.88 2daxA4 VAL 123 HA 0.05 0.12 0.82 -0.75 4.13 4.37 2daxA4 VAL 123 HB 0.18 -0.05 0.10 -0.04 2.12 2.31 2daxA4 VAL 123 HG13 -0.17 -0.00 -0.24 -0.04 0.97 0.51 2daxA4 VAL 123 HG23 0.02 0.00 0.19 -0.04 0.95 1.12 2daxA4 CYS 124 H 0.23 0.32 -0.04 -0.55 8.50 8.47 2daxA4 CYS 124 HA 0.12 0.20 0.83 -0.75 4.58 4.98 2daxA4 CYS 124 HB2 0.12 0.08 0.05 -0.04 2.97 3.17 2daxA4 CYS 124 HB3 0.13 -0.05 0.12 -0.04 2.97 3.12 2daxA4 ILE 125 H 0.19 0.23 -0.07 -0.55 8.25 8.04 2daxA4 ILE 125 HA 0.13 0.12 0.42 -0.75 4.18 4.10 2daxA4 ILE 125 HB 0.17 0.00 0.06 -0.04 1.89 2.08 2daxA4 ILE 125 HG12 0.21 -0.06 0.06 -0.04 1.49 1.65 2daxA4 ILE 125 HG13 0.20 0.07 0.01 -0.04 1.21 1.45 2daxA4 ILE 125 HG23 0.15 0.01 -0.05 -0.04 0.93 0.99 2daxA4 ILE 125 HD13 -0.04 0.02 0.02 -0.04 0.88 0.83 2daxA4 LEU 126 H 0.15 0.13 -0.16 -0.55 8.37 7.95 2daxA4 LEU 126 HA 0.18 0.07 0.34 -0.75 4.35 4.18 2daxA4 LEU 126 HB2 0.13 -0.02 0.03 -0.04 1.64 1.74 2daxA4 LEU 126 HB3 0.12 0.08 -0.07 -0.04 1.64 1.73 2daxA4 LEU 126 HG 0.17 -0.07 0.02 -0.04 1.64 1.71 2daxA4 LEU 126 HD13 0.10 0.03 -0.02 -0.04 0.93 0.99 2daxA4 LEU 126 HD23 0.25 0.02 -0.01 -0.04 0.89 1.10 2daxA4 ASN 127 H 0.16 0.12 -0.47 -0.55 8.53 7.80 2daxA4 ASN 127 HA 0.18 0.06 0.31 -0.75 4.76 4.56 2daxA4 ASN 127 HB2 0.27 0.24 0.10 -0.04 2.88 3.44 2daxA4 ASN 127 HB3 0.49 0.02 -0.00 -0.04 2.79 3.26 2daxA4 ASN 127 HD21 0.20 0.04 -0.04 -0.04 7.03 7.19 2daxA4 ASN 127 HD22 0.13 0.01 -0.03 -0.04 7.74 7.81 2daxA4 ALA 128 H 0.18 0.35 -0.34 -0.55 8.40 8.04 2daxA4 ALA 128 HA 0.14 0.10 0.48 -0.75 4.34 4.30 2daxA4 ALA 128 HB3 0.08 0.06 0.11 -0.04 1.41 1.62 2daxA4 THR 129 H 0.11 0.40 0.01 -0.55 8.28 8.25 2daxA4 THR 129 HA 0.09 -0.01 0.41 -0.75 4.39 4.13 2daxA4 THR 129 HB 0.16 -0.01 0.03 -0.04 4.32 4.46 2daxA4 THR 129 HG23 0.09 0.00 -0.01 -0.04 1.22 1.26 2daxA4 GLU 130 H 0.09 0.52 -0.37 -0.55 8.60 8.30 2daxA4 GLU 130 HA 0.02 0.03 0.41 -0.75 4.29 4.00 2daxA4 GLU 130 HB2 0.06 0.12 0.07 -0.04 2.09 2.30 2daxA4 GLU 130 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 2daxA4 GLU 130 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.30 2daxA4 GLU 130 HG3 0.07 0.06 -0.06 -0.04 2.34 2.38 2daxA4 TRP 131 H 0.09 0.38 -0.54 -0.55 7.97 7.35 2daxA4 TRP 131 HA -0.22 0.12 0.70 -0.75 4.62 4.47 2daxA4 TRP 131 HB2 -1.10 0.07 0.13 -0.04 3.23 2.29 2daxA4 TRP 131 HB3 -0.39 0.14 0.19 -0.04 3.23 3.13 2daxA4 TRP 131 HD1 -1.02 0.02 0.04 -0.04 7.22 6.21 2daxA4 TRP 131 HE1 -0.14 0.01 0.01 -0.04 10.20 10.05 2daxA4 TRP 131 HE3 -0.14 0.05 -0.74 -0.04 7.59 6.72 2daxA4 TRP 131 HZ2 -0.75 0.03 -0.03 -0.04 7.44 6.65 2daxA4 TRP 131 HZ3 -0.02 -0.04 -0.02 -0.04 7.13 7.01 2daxA4 TRP 131 HH2 -0.04 0.04 0.02 -0.04 7.19 7.17 2daxA4 VAL 132 H 0.19 0.30 -0.10 -0.55 8.24 8.09 2daxA4 VAL 132 HA 0.31 0.06 0.64 -0.75 4.13 4.39 2daxA4 VAL 132 HB 0.09 0.06 0.16 -0.04 2.12 2.39 2daxA4 VAL 132 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.75 2daxA4 VAL 132 HG23 0.24 0.04 -0.05 -0.04 0.95 1.13 2daxA4 ARG 133 H 0.01 0.62 0.10 -0.55 8.46 8.63 2daxA4 ARG 133 HA -0.13 -0.00 0.26 -0.75 4.34 3.72 2daxA4 ARG 133 HB2 -0.04 0.00 0.02 -0.04 1.90 1.84 2daxA4 ARG 133 HB3 -0.00 0.06 0.11 -0.04 1.80 1.92 2daxA4 ARG 133 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 2daxA4 ARG 133 HG3 -0.09 0.04 -0.29 -0.04 1.67 1.29 2daxA4 ARG 133 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2daxA4 ARG 133 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 2daxA4 GLU 134 H -0.15 0.02 -1.06 -0.55 8.60 6.86 2daxA4 GLU 134 HA -0.17 0.15 0.71 -0.75 4.29 4.22 2daxA4 GLU 134 HB2 -0.19 0.03 -0.02 -0.04 2.09 1.87 2daxA4 GLU 134 HB3 -0.34 -0.00 0.08 -0.04 1.99 1.68 2daxA4 GLU 134 HG2 -0.29 0.00 -0.03 -0.04 2.34 1.98 2daxA4 GLU 134 HG3 -0.38 0.00 -0.25 -0.04 2.34 1.67 2daxA4 HIS 135 H -0.42 0.33 0.05 -0.55 8.41 7.82 2daxA4 HIS 135 HA -0.42 0.01 0.37 -0.75 4.63 3.83 2daxA4 HIS 135 HB2 -1.02 0.20 0.33 -0.04 3.26 2.73 2daxA4 HIS 135 HB3 -0.18 -0.07 0.02 -0.04 3.20 2.93 2daxA4 HIS 135 HD2 -2.17 0.14 0.20 -0.04 6.97 5.10 2daxA4 HIS 135 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 2daxA4 ALA 136 H -0.03 0.54 -0.13 -0.55 8.40 8.23 2daxA4 ALA 136 HA 0.15 -0.09 0.27 -0.75 4.34 3.92 2daxA4 ALA 136 HB3 -0.54 -0.03 -0.09 -0.04 1.41 0.71 2daxA4 SER 137 H -0.15 0.28 -0.22 -0.55 8.46 7.82 2daxA4 SER 137 HA 0.02 -0.11 0.31 -0.75 4.49 3.96 2daxA4 SER 137 HB2 -0.09 0.04 0.04 -0.04 3.95 3.90 2daxA4 SER 137 HB3 -0.04 0.09 0.18 -0.04 3.93 4.12 2daxA4 GLY 138 H -0.11 0.34 -0.48 -0.55 8.43 7.63 2daxA4 GLY 138 HA2 -0.12 -0.02 0.37 -0.51 4.01 3.73 2daxA4 GLY 138 HA3 -0.24 -0.05 0.32 -0.51 4.01 3.54 2daxA4 TYR 139 H 0.07 0.42 0.01 -0.55 8.29 8.24 2daxA4 TYR 139 HA 0.04 -0.01 0.34 -0.75 4.56 4.18 2daxA4 TYR 139 HB2 0.10 0.07 0.09 -0.04 3.06 3.27 2daxA4 TYR 139 HB3 0.09 -0.15 -0.07 -0.04 2.98 2.81 2daxA4 TYR 139 HD2 0.09 0.03 -0.14 -0.04 7.15 7.10 2daxA4 TYR 139 HE2 0.25 -0.02 -0.10 -0.04 6.85 6.94 2daxA4 VAL 140 H 0.20 0.46 -0.20 -0.55 8.24 8.15 2daxA4 VAL 140 HA 0.13 -0.15 0.22 -0.75 4.13 3.58 2daxA4 VAL 140 HB 0.11 0.25 0.12 -0.04 2.12 2.56 2daxA4 VAL 140 HG13 0.09 -0.04 -0.18 -0.04 0.97 0.80 2daxA4 VAL 140 HG23 0.31 0.01 -0.15 -0.04 0.95 1.07 2daxA4 SER 141 H 0.07 0.10 0.17 -0.55 8.46 8.26 2daxA4 SER 141 HA 0.03 0.07 0.82 -0.75 4.49 4.65 2daxA4 SER 141 HB2 0.04 -0.05 0.16 -0.04 3.95 4.06 2daxA4 SER 141 HB3 0.02 -0.10 0.02 -0.04 3.93 3.83 2daxA4 ARG 142 H 0.02 0.14 0.07 -0.55 8.46 8.14 2daxA4 ARG 142 HA 0.02 0.19 0.62 -0.75 4.34 4.41 2daxA4 ARG 142 HB2 0.02 -0.02 0.12 -0.04 1.90 1.97 2daxA4 ARG 142 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 2daxA4 ARG 142 HG2 0.01 0.06 0.00 -0.04 1.67 1.70 2daxA4 ARG 142 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.54 2daxA4 ARG 142 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2daxA4 ARG 142 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2daxA4 ASP 143 H 0.01 0.05 0.06 -0.55 8.40 7.98 2daxA4 ASP 143 HA 0.01 0.04 0.34 -0.75 4.63 4.26 2daxA4 ASP 143 HB2 0.01 -0.02 -0.06 -0.04 2.71 2.60 2daxA4 ASP 143 HB3 0.01 0.13 -0.07 -0.04 2.70 2.72 2daxA4 THR 144 H 0.01 -0.06 -0.58 -0.55 8.28 7.09 2daxA4 THR 144 HA 0.01 0.22 0.72 -0.75 4.39 4.58 2daxA4 THR 144 HB 0.01 0.11 0.04 -0.04 4.32 4.43 2daxA4 THR 144 HG23 0.01 -0.04 -0.08 -0.04 1.22 1.07 2daxA4 SER 145 H 0.00 0.23 -0.61 -0.55 8.46 7.55 2daxA4 SER 145 HA 0.00 0.17 0.79 -0.75 4.49 4.70 2daxA4 SER 145 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.89 2daxA4 SER 145 HB3 0.00 0.00 -0.21 -0.04 3.93 3.69 2daxA4 SER 146 H 0.00 0.16 0.04 -0.55 8.46 8.12 2daxA4 SER 146 HA 0.00 0.22 0.75 -0.75 4.49 4.71 2daxA4 SER 146 HB2 0.00 0.00 0.04 -0.04 3.95 3.96 2daxA4 SER 146 HB3 0.00 -0.01 0.15 -0.04 3.93 4.04 2daxA4 SER 147 H 0.00 0.29 -0.55 -0.55 8.46 7.66 2daxA4 SER 147 HA -0.00 0.10 0.50 -0.75 4.49 4.33 2daxA4 SER 147 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2daxA4 SER 147 HB3 -0.00 0.08 -0.24 -0.04 3.93 3.73 2daxA4 GLY 148 H -0.00 0.11 0.09 -0.55 8.43 8.08 2daxA4 GLY 148 HA2 -0.00 0.10 0.53 -0.51 4.01 4.13 2daxA4 GLY 148 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 2daxA4 PRO 149 HA -0.00 0.04 0.47 -0.51 4.44 4.43 2daxA4 PRO 149 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 2daxA4 PRO 149 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 2daxA4 PRO 149 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 2daxA4 PRO 149 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2daxA4 PRO 149 HD2 -0.00 -0.07 0.22 -0.04 3.68 3.78 2daxA4 PRO 149 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 2daxA4 SER 150 H -0.00 0.21 0.24 -0.55 8.46 8.36 2daxA4 SER 150 HA -0.00 0.16 0.73 -0.75 4.49 4.63 2daxA4 SER 150 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 2daxA4 SER 150 HB3 0.00 0.11 -0.30 -0.04 3.93 3.70 2daxA4 SER 151 H 0.00 0.27 0.10 -0.55 8.46 8.29 2daxA4 SER 151 HA 0.00 0.07 0.79 -0.75 4.49 4.60 2daxA4 SER 151 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 2daxA4 SER 151 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2daxA4 GLY 152 H 0.00 0.13 0.02 -0.55 8.43 8.04 2daxA4 GLY 152 HA2 0.00 0.26 0.77 -0.51 4.01 4.53 2daxA4 GLY 152 HA3 0.00 0.06 0.15 -0.51 4.01 3.71