============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 32 1.000 67.969 35.011 0.095 -99.200 -91.000 PHE 33 1.000 70.901 27.913 -5.760 -99.200 -91.000 HIS 37 0.900 87.302 28.247 0.167 -99.200 -91.000 HIS 49 0.900 77.742 16.114 11.589 -99.200 -91.000 TYR 68 0.840 79.218 14.414 5.302 -99.200 -91.000 TRP 73 1.040 79.146 21.216 -5.530 -99.200 -91.000 TRP6 73 1.020 78.814 21.405 -7.856 -99.200 -91.000 HIS 84 0.900 75.359 24.785 -4.474 -99.200 -91.000 PHE 86 1.000 81.308 24.554 -4.993 -99.200 -91.000 HIS 87 0.900 89.587 20.310 -1.104 -99.200 -91.000 TYR 93 0.840 85.020 27.882 -4.261 -99.200 -91.000 TYR 94 0.840 88.871 28.057 -7.458 -99.200 -91.000 TRP 100 1.040 74.064 28.824 -9.951 -99.200 -91.000 TRP6 100 1.020 75.664 28.111 -8.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o5aA1 SER 2 HA 0.02 -0.02 0.18 -0.75 4.49 3.91 2o5aA1 SER 2 HB2 0.04 0.02 0.12 -0.04 3.95 4.10 2o5aA1 SER 2 HB3 0.09 0.02 0.07 -0.04 3.93 4.06 2o5aA1 ASN 3 H 0.11 0.00 0.14 -0.55 8.53 8.24 2o5aA1 ASN 3 HA 0.28 0.35 0.80 -0.75 4.76 5.44 2o5aA1 ASN 3 HB2 0.06 0.06 -0.12 -0.04 2.88 2.84 2o5aA1 ASN 3 HB3 0.07 -0.20 0.10 -0.04 2.79 2.72 2o5aA1 ASN 3 HD21 0.05 0.10 0.05 -0.04 7.03 7.19 2o5aA1 ASN 3 HD22 0.05 -0.07 0.07 -0.04 7.74 7.74 2o5aA1 GLN 4 H 0.09 0.27 0.14 -0.55 8.47 8.43 2o5aA1 GLN 4 HA -0.10 0.08 0.38 -0.75 4.36 3.97 2o5aA1 GLN 4 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 2o5aA1 GLN 4 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 2o5aA1 GLN 4 HG2 -0.14 0.03 -0.00 -0.04 2.40 2.24 2o5aA1 GLN 4 HG3 0.04 0.03 0.07 -0.04 2.39 2.48 2o5aA1 GLN 4 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.93 2o5aA1 GLN 4 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 2o5aA1 GLU 5 H 0.04 0.05 -0.52 -0.55 8.60 7.62 2o5aA1 GLU 5 HA 0.00 0.14 0.44 -0.75 4.29 4.11 2o5aA1 GLU 5 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 2o5aA1 GLU 5 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 2o5aA1 GLU 5 HG2 0.01 0.08 0.00 -0.04 2.34 2.39 2o5aA1 GLU 5 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 2o5aA1 LEU 6 H 0.05 0.20 -0.05 -0.55 8.37 8.02 2o5aA1 LEU 6 HA 0.02 0.16 0.53 -0.75 4.35 4.30 2o5aA1 LEU 6 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 2o5aA1 LEU 6 HB3 0.07 0.05 -0.08 -0.04 1.64 1.64 2o5aA1 LEU 6 HG 0.03 0.03 0.04 -0.04 1.64 1.69 2o5aA1 LEU 6 HD13 0.04 0.05 -0.01 -0.04 0.93 0.97 2o5aA1 LEU 6 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 2o5aA1 LEU 7 H 0.02 0.32 -0.10 -0.55 8.37 8.06 2o5aA1 LEU 7 HA -0.03 0.05 0.29 -0.75 4.35 3.91 2o5aA1 LEU 7 HB2 -0.21 0.12 -0.02 -0.04 1.64 1.48 2o5aA1 LEU 7 HB3 -0.21 -0.03 0.05 -0.04 1.64 1.40 2o5aA1 LEU 7 HG -0.24 -0.01 -0.21 -0.04 1.64 1.14 2o5aA1 LEU 7 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.67 2o5aA1 LEU 7 HD23 -1.18 0.02 -0.14 -0.04 0.89 -0.45 2o5aA1 GLN 8 H -0.05 0.74 -0.18 -0.55 8.47 8.43 2o5aA1 GLN 8 HA -0.05 0.01 0.42 -0.75 4.36 3.99 2o5aA1 GLN 8 HB2 -0.03 0.25 0.17 -0.04 2.15 2.50 2o5aA1 GLN 8 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.88 2o5aA1 GLN 8 HG2 -0.05 -0.05 0.04 -0.04 2.40 2.30 2o5aA1 GLN 8 HG3 -0.05 0.01 0.07 -0.04 2.39 2.38 2o5aA1 GLN 8 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2o5aA1 GLN 8 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2o5aA1 LEU 9 H -0.01 0.21 -0.65 -0.55 8.37 7.37 2o5aA1 LEU 9 HA -0.01 0.02 0.43 -0.75 4.35 4.04 2o5aA1 LEU 9 HB2 -0.00 0.27 0.24 -0.04 1.64 2.11 2o5aA1 LEU 9 HB3 -0.00 0.17 0.18 -0.04 1.64 1.94 2o5aA1 LEU 9 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 2o5aA1 LEU 9 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2o5aA1 LEU 9 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 2o5aA1 ALA 10 H -0.01 0.51 -0.14 -0.55 8.40 8.22 2o5aA1 ALA 10 HA -0.00 0.04 0.46 -0.75 4.34 4.08 2o5aA1 ALA 10 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2o5aA1 VAL 11 H -0.02 0.65 -0.11 -0.55 8.24 8.21 2o5aA1 VAL 11 HA -0.01 0.02 0.30 -0.75 4.13 3.68 2o5aA1 VAL 11 HB -0.03 0.05 0.10 -0.04 2.12 2.19 2o5aA1 VAL 11 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 2o5aA1 VAL 11 HG23 -0.05 0.09 -0.04 -0.04 0.95 0.91 2o5aA1 ASN 12 H -0.01 0.51 -0.30 -0.55 8.53 8.18 2o5aA1 ASN 12 HA -0.01 0.03 0.41 -0.75 4.76 4.44 2o5aA1 ASN 12 HB2 -0.01 0.12 0.15 -0.04 2.88 3.10 2o5aA1 ASN 12 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 2o5aA1 ASN 12 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.90 2o5aA1 ASN 12 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.67 2o5aA1 ALA 13 H -0.00 0.50 -0.11 -0.55 8.40 8.23 2o5aA1 ALA 13 HA 0.00 0.01 0.33 -0.75 4.34 3.92 2o5aA1 ALA 13 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 2o5aA1 VAL 14 H 0.00 0.63 -0.23 -0.55 8.24 8.09 2o5aA1 VAL 14 HA 0.01 -0.03 0.33 -0.75 4.13 3.68 2o5aA1 VAL 14 HB 0.00 0.22 0.05 -0.04 2.12 2.35 2o5aA1 VAL 14 HG13 -0.00 -0.01 -0.24 -0.04 0.97 0.67 2o5aA1 VAL 14 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.78 2o5aA1 ASP 15 H -0.00 0.36 -0.53 -0.55 8.40 7.68 2o5aA1 ASP 15 HA -0.01 0.02 0.57 -0.75 4.63 4.45 2o5aA1 ASP 15 HB2 -0.01 0.21 0.29 -0.04 2.71 3.16 2o5aA1 ASP 15 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 2o5aA1 ASP 16 H 0.00 0.62 -0.01 -0.55 8.40 8.46 2o5aA1 ASP 16 HA 0.00 0.02 0.45 -0.75 4.63 4.35 2o5aA1 ASP 16 HB2 0.01 0.16 0.14 -0.04 2.71 2.98 2o5aA1 ASP 16 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 2o5aA1 LYS 17 H 0.01 0.27 -0.43 -0.55 8.42 7.71 2o5aA1 LYS 17 HA 0.01 0.14 0.66 -0.75 4.32 4.38 2o5aA1 LYS 17 HB2 0.01 0.06 -0.00 -0.04 1.87 1.89 2o5aA1 LYS 17 HB3 0.01 -0.09 0.03 -0.04 1.79 1.71 2o5aA1 LYS 17 HG2 0.02 0.05 -0.09 -0.04 1.46 1.40 2o5aA1 LYS 17 HG3 0.04 0.02 -0.15 -0.04 1.46 1.32 2o5aA1 LYS 17 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 2o5aA1 LYS 17 HD3 0.03 -0.10 -0.10 -0.04 1.68 1.46 2o5aA1 LYS 17 HE2 0.01 0.10 -0.06 -0.04 2.99 3.01 2o5aA1 LYS 17 HE3 0.02 -0.00 -0.24 -0.04 2.99 2.73 2o5aA1 LYS 18 H -0.01 0.41 -0.47 -0.55 8.42 7.81 2o5aA1 LYS 18 HA -0.01 0.10 0.29 -0.75 4.32 3.94 2o5aA1 LYS 18 HB2 -0.01 0.17 0.21 -0.04 1.87 2.21 2o5aA1 LYS 18 HB3 -0.01 -0.09 0.19 -0.04 1.79 1.84 2o5aA1 LYS 18 HG2 -0.00 0.02 -0.47 -0.04 1.46 0.97 2o5aA1 LYS 18 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.25 2o5aA1 LYS 18 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.60 2o5aA1 LYS 18 HD3 -0.01 0.14 -0.00 -0.04 1.68 1.78 2o5aA1 LYS 18 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2o5aA1 LYS 18 HE3 -0.00 0.07 -0.01 -0.04 2.99 3.00 2o5aA1 ALA 19 H -0.02 0.39 -0.01 -0.55 8.40 8.21 2o5aA1 ALA 19 HA -0.07 0.03 0.45 -0.75 4.34 4.00 2o5aA1 ALA 19 HB3 -0.04 -0.03 0.00 -0.04 1.41 1.30 2o5aA1 GLU 20 H -0.28 0.40 0.36 -0.55 8.60 8.53 2o5aA1 GLU 20 HA -0.12 0.16 0.87 -0.75 4.29 4.44 2o5aA1 GLU 20 HB2 -0.55 -0.01 0.09 -0.04 2.09 1.59 2o5aA1 GLU 20 HB3 -0.14 -0.05 0.08 -0.04 1.99 1.84 2o5aA1 GLU 20 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 2o5aA1 GLU 20 HG3 -0.07 0.23 0.04 -0.04 2.34 2.49 2o5aA1 GLN 21 H -0.07 0.13 0.16 -0.55 8.47 8.15 2o5aA1 GLN 21 HA 0.00 0.03 0.33 -0.75 4.36 3.96 2o5aA1 GLN 21 HB2 0.10 0.10 0.01 -0.04 2.15 2.32 2o5aA1 GLN 21 HB3 0.08 0.03 0.12 -0.04 2.02 2.21 2o5aA1 GLN 21 HG2 0.06 -0.00 0.02 -0.04 2.40 2.44 2o5aA1 GLN 21 HG3 0.12 -0.06 -0.22 -0.04 2.39 2.18 2o5aA1 GLN 21 HE21 0.10 0.01 -0.02 -0.04 6.97 7.02 2o5aA1 GLN 21 HE22 0.10 -0.02 -0.01 -0.04 7.69 7.72 2o5aA1 VAL 22 H -0.02 0.02 -0.10 -0.55 8.24 7.59 2o5aA1 VAL 22 HA 0.02 0.35 0.61 -0.75 4.13 4.35 2o5aA1 VAL 22 HB -0.01 -0.08 0.10 -0.04 2.12 2.09 2o5aA1 VAL 22 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 2o5aA1 VAL 22 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.75 2o5aA1 VAL 23 H 0.06 0.87 0.47 -0.55 8.24 9.09 2o5aA1 VAL 23 HA 0.03 0.08 0.93 -0.75 4.13 4.41 2o5aA1 VAL 23 HB 0.08 0.00 0.09 -0.04 2.12 2.26 2o5aA1 VAL 23 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 2o5aA1 VAL 23 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 2o5aA1 ALA 24 H 0.02 0.16 0.26 -0.55 8.40 8.29 2o5aA1 ALA 24 HA 0.06 0.25 1.02 -0.75 4.34 4.92 2o5aA1 ALA 24 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 2o5aA1 LEU 25 H 0.14 0.42 0.35 -0.55 8.37 8.73 2o5aA1 LEU 25 HA 0.09 0.18 1.07 -0.75 4.35 4.93 2o5aA1 LEU 25 HB2 0.02 -0.08 0.20 -0.04 1.64 1.75 2o5aA1 LEU 25 HB3 0.02 0.12 0.03 -0.04 1.64 1.76 2o5aA1 LEU 25 HG 0.12 -0.03 -0.31 -0.04 1.64 1.38 2o5aA1 LEU 25 HD13 0.26 -0.01 -0.09 -0.04 0.93 1.05 2o5aA1 LEU 25 HD23 0.11 0.05 -0.15 -0.04 0.89 0.86 2o5aA1 ASN 26 H 0.09 0.50 0.14 -0.55 8.53 8.72 2o5aA1 ASN 26 HA 0.10 0.20 0.55 -0.75 4.76 4.86 2o5aA1 ASN 26 HB2 0.14 -0.09 -0.04 -0.04 2.88 2.85 2o5aA1 ASN 26 HB3 0.02 0.05 0.05 -0.04 2.79 2.87 2o5aA1 ASN 26 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.98 2o5aA1 ASN 26 HD22 0.20 -0.08 -0.03 -0.04 7.74 7.79 2o5aA1 LYS 28 HA -0.16 -0.03 0.39 -0.75 4.32 3.76 2o5aA1 LYS 28 HB2 -0.25 0.10 0.17 -0.04 1.87 1.85 2o5aA1 LYS 28 HB3 -0.11 0.00 -0.09 -0.04 1.79 1.55 2o5aA1 LYS 28 HG2 -0.09 -0.02 -0.09 -0.04 1.46 1.21 2o5aA1 LYS 28 HG3 -0.15 0.01 0.06 -0.04 1.46 1.34 2o5aA1 LYS 28 HD2 -0.19 0.03 0.03 -0.04 1.69 1.52 2o5aA1 LYS 28 HD3 -0.08 -0.02 -0.00 -0.04 1.68 1.54 2o5aA1 LYS 28 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2o5aA1 LYS 28 HE3 -0.09 0.02 0.02 -0.04 2.99 2.90 2o5aA1 GLY 29 H -0.08 0.17 0.17 -0.55 8.43 8.14 2o5aA1 GLY 29 HA2 -0.04 -0.05 0.37 -0.51 4.01 3.78 2o5aA1 GLY 29 HA3 -0.04 0.19 0.89 -0.51 4.01 4.54 2o5aA1 ILE 30 H -0.09 0.04 0.00 -0.55 8.25 7.65 2o5aA1 ILE 30 HA -0.02 0.16 0.78 -0.75 4.18 4.35 2o5aA1 ILE 30 HB -0.14 0.03 -0.13 -0.04 1.89 1.60 2o5aA1 ILE 30 HG12 -0.06 -0.03 -0.41 -0.04 1.49 0.95 2o5aA1 ILE 30 HG13 -0.05 0.17 -0.11 -0.04 1.21 1.18 2o5aA1 ILE 30 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 2o5aA1 ILE 30 HD13 -0.00 0.02 -0.24 -0.04 0.88 0.61 2o5aA1 SER 31 H -0.15 0.13 0.07 -0.55 8.46 7.97 2o5aA1 SER 31 HA -0.03 0.19 0.88 -0.75 4.49 4.77 2o5aA1 SER 31 HB2 -0.23 -0.02 -0.16 -0.04 3.95 3.50 2o5aA1 SER 31 HB3 -0.28 0.11 -0.23 -0.04 3.93 3.48 2o5aA1 LEU 32 H -0.00 0.12 0.03 -0.55 8.37 7.97 2o5aA1 LEU 32 HA -0.03 0.25 0.72 -0.75 4.35 4.54 2o5aA1 LEU 32 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 2o5aA1 LEU 32 HB3 -0.00 0.02 0.05 -0.04 1.64 1.66 2o5aA1 LEU 32 HG -0.01 -0.04 -0.44 -0.04 1.64 1.11 2o5aA1 LEU 32 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.83 2o5aA1 LEU 32 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.78 2o5aA1 ASP 35 HA -0.32 -0.10 0.36 -0.75 4.63 3.82 2o5aA1 ASP 35 HB2 -0.21 0.09 0.16 -0.04 2.71 2.71 2o5aA1 ASP 35 HB3 -0.61 -0.07 0.02 -0.04 2.70 2.00 2o5aA1 PHE 36 H 0.05 0.56 0.37 -0.55 8.34 8.77 2o5aA1 PHE 36 HA -0.03 0.43 1.06 -0.75 4.62 5.32 2o5aA1 PHE 36 HB2 0.04 -0.07 0.02 -0.04 3.15 3.10 2o5aA1 PHE 36 HB3 0.04 -0.12 -0.07 -0.04 3.06 2.87 2o5aA1 PHE 36 HD2 0.00 0.02 -0.21 -0.04 7.28 7.05 2o5aA1 PHE 36 HE2 -0.00 -0.10 -0.22 -0.04 7.38 7.02 2o5aA1 PHE 36 HZ -0.00 -0.04 -0.09 -0.04 7.32 7.14 2o5aA1 PHE 37 H 0.25 0.47 0.35 -0.55 8.34 8.85 2o5aA1 PHE 37 HA 0.01 0.23 1.01 -0.75 4.62 5.11 2o5aA1 PHE 37 HB2 -0.27 0.04 0.17 -0.04 3.15 3.05 2o5aA1 PHE 37 HB3 -0.40 -0.01 -0.00 -0.04 3.06 2.61 2o5aA1 PHE 37 HD2 -0.99 0.13 -0.14 -0.04 7.28 6.24 2o5aA1 PHE 37 HE2 -0.31 0.00 -0.07 -0.04 7.38 6.96 2o5aA1 PHE 37 HZ -0.04 -0.04 -0.07 -0.04 7.32 7.13 2o5aA1 LEU 38 H 0.13 0.52 0.23 -0.55 8.37 8.71 2o5aA1 LEU 38 HA 0.10 0.22 1.05 -0.75 4.35 4.97 2o5aA1 LEU 38 HB2 0.06 -0.06 -0.07 -0.04 1.64 1.53 2o5aA1 LEU 38 HB3 0.07 -0.09 0.07 -0.04 1.64 1.64 2o5aA1 LEU 38 HG 0.05 0.06 -0.31 -0.04 1.64 1.40 2o5aA1 LEU 38 HD13 0.01 0.03 -0.18 -0.04 0.93 0.74 2o5aA1 LEU 38 HD23 0.01 -0.01 -0.27 -0.04 0.89 0.58 2o5aA1 ILE 39 H 0.12 1.07 0.50 -0.55 8.25 9.39 2o5aA1 ILE 39 HA 0.26 0.25 1.19 -0.75 4.18 5.13 2o5aA1 ILE 39 HB 0.18 -0.00 0.12 -0.04 1.89 2.15 2o5aA1 ILE 39 HG12 0.22 -0.03 -0.26 -0.04 1.49 1.38 2o5aA1 ILE 39 HG13 0.15 0.07 -0.18 -0.04 1.21 1.22 2o5aA1 ILE 39 HG23 0.34 0.01 0.04 -0.04 0.93 1.29 2o5aA1 ILE 39 HD13 0.34 -0.00 -0.10 -0.04 0.88 1.08 2o5aA1 CYS 40 H 0.23 0.55 0.45 -0.55 8.50 9.19 2o5aA1 CYS 40 HA 0.05 0.31 0.36 -0.75 4.58 4.55 2o5aA1 CYS 40 HB2 -0.05 -0.01 -0.04 -0.04 2.97 2.83 2o5aA1 CYS 40 HB3 0.02 0.06 -0.21 -0.04 2.97 2.79 2o5aA1 HIS 41 H -0.26 0.46 0.26 -0.55 8.41 8.32 2o5aA1 HIS 41 HA -0.12 0.18 0.84 -0.75 4.63 4.78 2o5aA1 HIS 41 HB2 -0.39 -0.03 -0.21 -0.04 3.26 2.59 2o5aA1 HIS 41 HB3 -0.82 0.03 -0.34 -0.04 3.20 2.02 2o5aA1 HIS 41 HD2 -0.09 -0.05 -0.92 -0.04 6.97 5.87 2o5aA1 HIS 41 HE1 0.10 -0.01 -0.12 -0.04 7.75 7.68 2o5aA1 GLY 42 H 0.04 0.65 0.43 -0.55 8.43 9.00 2o5aA1 GLY 42 HA2 0.03 0.24 0.91 -0.51 4.01 4.68 2o5aA1 GLY 42 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.72 2o5aA1 ASN 43 H -0.02 0.20 0.21 -0.55 8.53 8.37 2o5aA1 ASN 43 HA -0.14 0.14 0.82 -0.75 4.76 4.82 2o5aA1 ASN 43 HB2 -0.01 0.00 0.11 -0.04 2.88 2.94 2o5aA1 ASN 43 HB3 -0.02 0.03 0.18 -0.04 2.79 2.95 2o5aA1 ASN 43 HD21 0.26 0.06 -0.06 -0.04 7.03 7.25 2o5aA1 ASN 43 HD22 0.06 -0.00 -0.08 -0.04 7.74 7.67 2o5aA1 SER 44 H -0.15 0.15 0.02 -0.55 8.46 7.94 2o5aA1 SER 44 HA 0.00 0.23 0.63 -0.75 4.49 4.60 2o5aA1 SER 44 HB2 0.03 0.03 0.19 -0.04 3.95 4.17 2o5aA1 SER 44 HB3 -0.01 0.21 -0.13 -0.04 3.93 3.96 2o5aA1 GLU 45 H 0.15 0.25 0.20 -0.55 8.60 8.66 2o5aA1 GLU 45 HA 0.13 0.23 0.55 -0.75 4.29 4.45 2o5aA1 GLU 45 HB2 0.05 -0.05 0.15 -0.04 2.09 2.20 2o5aA1 GLU 45 HB3 0.01 0.11 0.07 -0.04 1.99 2.13 2o5aA1 GLU 45 HG2 0.09 0.32 0.12 -0.04 2.34 2.83 2o5aA1 GLU 45 HG3 0.16 -0.15 0.10 -0.04 2.34 2.42 2o5aA1 LYS 46 H 0.01 0.05 -0.19 -0.55 8.42 7.74 2o5aA1 LYS 46 HA -0.03 0.18 0.50 -0.75 4.32 4.21 2o5aA1 LYS 46 HB2 -0.00 0.05 0.07 -0.04 1.87 1.94 2o5aA1 LYS 46 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.75 2o5aA1 LYS 46 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.20 2o5aA1 LYS 46 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 2o5aA1 LYS 46 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2o5aA1 LYS 46 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 2o5aA1 LYS 46 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2o5aA1 LYS 46 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2o5aA1 GLN 47 H -0.02 0.03 -0.21 -0.55 8.47 7.73 2o5aA1 GLN 47 HA -0.01 0.17 0.51 -0.75 4.36 4.28 2o5aA1 GLN 47 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.21 2o5aA1 GLN 47 HB3 -0.03 -0.14 0.15 -0.04 2.02 1.96 2o5aA1 GLN 47 HG2 -0.01 0.08 0.09 -0.04 2.40 2.52 2o5aA1 GLN 47 HG3 -0.01 0.08 0.09 -0.04 2.39 2.51 2o5aA1 GLN 47 HE21 -0.02 0.13 0.07 -0.04 6.97 7.11 2o5aA1 GLN 47 HE22 -0.01 0.23 -0.08 -0.04 7.69 7.78 2o5aA1 VAL 48 H -0.02 0.44 -0.11 -0.55 8.24 8.00 2o5aA1 VAL 48 HA -0.01 0.06 0.36 -0.75 4.13 3.79 2o5aA1 VAL 48 HB -0.00 0.12 0.12 -0.04 2.12 2.31 2o5aA1 VAL 48 HG13 -0.00 -0.01 -0.33 -0.04 0.97 0.58 2o5aA1 VAL 48 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 2o5aA1 GLN 49 H -0.08 0.39 -0.27 -0.55 8.47 7.95 2o5aA1 GLN 49 HA -0.24 0.02 0.45 -0.75 4.36 3.84 2o5aA1 GLN 49 HB2 -0.15 0.09 0.15 -0.04 2.15 2.19 2o5aA1 GLN 49 HB3 -0.25 -0.05 -0.02 -0.04 2.02 1.67 2o5aA1 GLN 49 HG2 -1.22 -0.05 0.04 -0.04 2.40 1.12 2o5aA1 GLN 49 HG3 -0.33 0.02 0.09 -0.04 2.39 2.12 2o5aA1 GLN 49 HE21 -0.12 -0.07 0.03 -0.04 6.97 6.77 2o5aA1 GLN 49 HE22 -0.32 0.43 0.13 -0.04 7.69 7.88 2o5aA1 ALA 50 H -0.01 0.32 -0.34 -0.55 8.40 7.83 2o5aA1 ALA 50 HA 0.06 0.02 0.41 -0.75 4.34 4.08 2o5aA1 ALA 50 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 2o5aA1 ILE 51 H 0.03 0.46 -0.24 -0.55 8.25 7.95 2o5aA1 ILE 51 HA 0.04 0.06 0.36 -0.75 4.18 3.89 2o5aA1 ILE 51 HB 0.02 0.10 0.10 -0.04 1.89 2.07 2o5aA1 ILE 51 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 2o5aA1 ILE 51 HG13 0.01 0.35 0.12 -0.04 1.21 1.65 2o5aA1 ILE 51 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.71 2o5aA1 ILE 51 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.64 2o5aA1 ALA 52 H 0.07 0.55 -0.10 -0.55 8.40 8.38 2o5aA1 ALA 52 HA 0.08 0.01 0.30 -0.75 4.34 3.97 2o5aA1 ALA 52 HB3 0.20 0.01 0.03 -0.04 1.41 1.62 2o5aA1 HIS 53 H 0.27 0.51 -0.49 -0.55 8.41 8.16 2o5aA1 HIS 53 HA 0.05 0.01 0.51 -0.75 4.63 4.45 2o5aA1 HIS 53 HB2 0.22 0.14 0.10 -0.04 3.26 3.68 2o5aA1 HIS 53 HB3 0.08 0.11 0.10 -0.04 3.20 3.45 2o5aA1 HIS 53 HD2 -0.07 -0.02 -0.02 -0.04 6.97 6.82 2o5aA1 HIS 53 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 2o5aA1 GLU 54 H 0.12 0.61 -0.05 -0.55 8.60 8.74 2o5aA1 GLU 54 HA 0.05 -0.00 0.44 -0.75 4.29 4.02 2o5aA1 GLU 54 HB2 0.06 0.04 0.12 -0.04 2.09 2.27 2o5aA1 GLU 54 HB3 0.04 0.13 0.08 -0.04 1.99 2.20 2o5aA1 GLU 54 HG2 0.02 0.14 0.04 -0.04 2.34 2.50 2o5aA1 GLU 54 HG3 0.01 -0.12 -0.10 -0.04 2.34 2.09 2o5aA1 LEU 55 H 0.02 0.47 -0.38 -0.55 8.37 7.94 2o5aA1 LEU 55 HA -0.01 0.02 0.41 -0.75 4.35 4.02 2o5aA1 LEU 55 HB2 0.02 0.15 0.05 -0.04 1.64 1.81 2o5aA1 LEU 55 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.53 2o5aA1 LEU 55 HG 0.00 -0.00 -0.03 -0.04 1.64 1.57 2o5aA1 LEU 55 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.80 2o5aA1 LEU 55 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2o5aA1 LYS 56 H -0.07 0.35 -0.23 -0.55 8.42 7.92 2o5aA1 LYS 56 HA -0.09 0.03 0.43 -0.75 4.32 3.94 2o5aA1 LYS 56 HB2 -0.14 0.02 0.13 -0.04 1.87 1.84 2o5aA1 LYS 56 HB3 -0.30 0.10 0.23 -0.04 1.79 1.78 2o5aA1 LYS 56 HG2 -0.21 0.01 -0.25 -0.04 1.46 0.97 2o5aA1 LYS 56 HG3 -0.13 -0.02 0.01 -0.04 1.46 1.28 2o5aA1 LYS 56 HD2 -0.21 -0.03 -0.02 -0.04 1.69 1.39 2o5aA1 LYS 56 HD3 -0.31 -0.00 -0.02 -0.04 1.68 1.31 2o5aA1 LYS 56 HE2 -0.13 0.01 -0.04 -0.04 2.99 2.78 2o5aA1 LYS 56 HE3 -0.12 0.01 -0.02 -0.04 2.99 2.81 2o5aA1 LYS 57 H -0.19 0.85 -0.00 -0.55 8.42 8.52 2o5aA1 LYS 57 HA -0.12 0.00 0.38 -0.75 4.32 3.83 2o5aA1 LYS 57 HB2 -0.15 0.05 0.11 -0.04 1.87 1.83 2o5aA1 LYS 57 HB3 -0.04 0.06 0.17 -0.04 1.79 1.94 2o5aA1 LYS 57 HG2 -0.01 -0.00 -0.15 -0.04 1.46 1.26 2o5aA1 LYS 57 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 2o5aA1 LYS 57 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 2o5aA1 LYS 57 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 2o5aA1 LYS 57 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2o5aA1 LYS 57 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 2o5aA1 VAL 58 H -0.04 0.66 -0.17 -0.55 8.24 8.13 2o5aA1 VAL 58 HA -0.02 0.01 0.46 -0.75 4.13 3.82 2o5aA1 VAL 58 HB -0.02 0.12 0.18 -0.04 2.12 2.37 2o5aA1 VAL 58 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 2o5aA1 VAL 58 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 2o5aA1 ALA 59 H -0.04 0.50 -0.30 -0.55 8.40 8.02 2o5aA1 ALA 59 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 2o5aA1 ALA 59 HB3 -0.04 0.06 0.11 -0.04 1.41 1.50 2o5aA1 GLN 60 H -0.05 0.48 -0.24 -0.55 8.47 8.11 2o5aA1 GLN 60 HA -0.03 0.07 0.59 -0.75 4.36 4.24 2o5aA1 GLN 60 HB2 -0.05 0.11 0.09 -0.04 2.15 2.26 2o5aA1 GLN 60 HB3 -0.04 -0.06 0.09 -0.04 2.02 1.98 2o5aA1 GLN 60 HG2 -0.05 -0.04 0.00 -0.04 2.40 2.27 2o5aA1 GLN 60 HG3 -0.07 0.18 0.06 -0.04 2.39 2.52 2o5aA1 GLN 60 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.79 2o5aA1 GLN 60 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 2o5aA1 GLU 61 H -0.03 0.27 -0.33 -0.55 8.60 7.98 2o5aA1 GLU 61 HA -0.01 0.08 0.59 -0.75 4.29 4.19 2o5aA1 GLU 61 HB2 -0.01 0.08 0.19 -0.04 2.09 2.30 2o5aA1 GLU 61 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 2o5aA1 GLU 61 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.24 2o5aA1 GLU 61 HG3 -0.02 0.51 0.16 -0.04 2.34 2.95 2o5aA1 GLN 62 H -0.01 0.47 0.03 -0.55 8.47 8.40 2o5aA1 GLN 62 HA -0.01 0.05 0.43 -0.75 4.36 4.09 2o5aA1 GLN 62 HB2 -0.01 0.11 0.15 -0.04 2.15 2.35 2o5aA1 GLN 62 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.93 2o5aA1 GLN 62 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.33 2o5aA1 GLN 62 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.41 2o5aA1 GLN 62 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 2o5aA1 GLN 62 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2o5aA1 GLY 63 H -0.02 0.03 -0.91 -0.55 8.43 6.99 2o5aA1 GLY 63 HA2 -0.01 0.04 0.20 -0.51 4.01 3.72 2o5aA1 GLY 63 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 2o5aA1 ILE 64 H -0.02 0.84 0.15 -0.55 8.25 8.68 2o5aA1 ILE 64 HA -0.01 0.11 0.85 -0.75 4.18 4.38 2o5aA1 ILE 64 HB -0.01 -0.02 0.12 -0.04 1.89 1.93 2o5aA1 ILE 64 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.37 2o5aA1 ILE 64 HG13 -0.01 0.03 -0.41 -0.04 1.21 0.78 2o5aA1 ILE 64 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2o5aA1 ILE 64 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.79 2o5aA1 GLU 65 H -0.01 0.13 0.13 -0.55 8.60 8.30 2o5aA1 GLU 65 HA -0.02 0.06 0.29 -0.75 4.29 3.87 2o5aA1 GLU 65 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.02 2o5aA1 GLU 65 HB3 -0.02 0.03 -0.06 -0.04 1.99 1.90 2o5aA1 GLU 65 HG2 -0.01 0.00 0.12 -0.04 2.34 2.41 2o5aA1 GLU 65 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 2o5aA1 ILE 66 H -0.03 0.14 0.17 -0.55 8.25 7.98 2o5aA1 ILE 66 HA -0.03 0.16 0.65 -0.75 4.18 4.21 2o5aA1 ILE 66 HB -0.05 -0.05 0.15 -0.04 1.89 1.90 2o5aA1 ILE 66 HG12 -0.04 0.00 -0.07 -0.04 1.49 1.34 2o5aA1 ILE 66 HG13 -0.04 0.13 0.03 -0.04 1.21 1.28 2o5aA1 ILE 66 HG23 -0.05 -0.04 -0.17 -0.04 0.93 0.63 2o5aA1 ILE 66 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.77 2o5aA1 LYS 67 H -0.03 0.50 0.33 -0.55 8.42 8.67 2o5aA1 LYS 67 HA -0.02 0.07 0.50 -0.75 4.32 4.12 2o5aA1 LYS 67 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.81 2o5aA1 LYS 67 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 2o5aA1 LYS 67 HG2 -0.01 0.00 -0.10 -0.04 1.46 1.31 2o5aA1 LYS 67 HG3 -0.01 0.10 -0.07 -0.04 1.46 1.44 2o5aA1 LYS 67 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2o5aA1 LYS 67 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2o5aA1 LYS 67 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2o5aA1 LYS 67 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2o5aA1 ARG 68 H -0.05 0.28 0.23 -0.55 8.46 8.36 2o5aA1 ARG 68 HA -0.05 0.22 0.77 -0.75 4.34 4.52 2o5aA1 ARG 68 HB2 -0.07 -0.09 0.01 -0.04 1.90 1.72 2o5aA1 ARG 68 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.64 2o5aA1 ARG 68 HG2 -0.04 0.07 0.06 -0.04 1.67 1.71 2o5aA1 ARG 68 HG3 -0.04 0.02 -0.35 -0.04 1.67 1.27 2o5aA1 ARG 68 HD2 -0.07 -0.04 -0.04 -0.04 3.22 3.03 2o5aA1 ARG 68 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.13 2o5aA1 LEU 69 H -0.06 0.23 0.05 -0.55 8.37 8.04 2o5aA1 LEU 69 HA -0.07 0.44 0.82 -0.75 4.35 4.79 2o5aA1 LEU 69 HB2 -0.06 0.10 -0.14 -0.04 1.64 1.50 2o5aA1 LEU 69 HB3 -0.06 -0.03 0.11 -0.04 1.64 1.62 2o5aA1 LEU 69 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 2o5aA1 LEU 69 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.76 2o5aA1 LEU 69 HD23 -0.04 -0.04 -0.20 -0.04 0.89 0.57 2o5aA1 GLU 70 H -0.10 0.49 0.34 -0.55 8.60 8.78 2o5aA1 GLU 70 HA -0.05 0.13 1.04 -0.75 4.29 4.66 2o5aA1 GLU 70 HB2 -0.20 0.03 0.10 -0.04 2.09 1.98 2o5aA1 GLU 70 HB3 -0.13 -0.00 0.11 -0.04 1.99 1.93 2o5aA1 GLU 70 HG2 -0.08 0.11 -0.10 -0.04 2.34 2.23 2o5aA1 GLU 70 HG3 -0.10 -0.13 -0.31 -0.04 2.34 1.76 2o5aA1 GLY 71 H -0.03 0.17 0.21 -0.55 8.43 8.23 2o5aA1 GLY 71 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 2o5aA1 GLY 71 HA3 -0.07 0.37 0.57 -0.51 4.01 4.37 2o5aA1 TYR 72 H 0.12 0.11 -0.19 -0.55 8.29 7.78 2o5aA1 TYR 72 HA -0.00 0.13 0.32 -0.75 4.56 4.25 2o5aA1 TYR 72 HB2 -0.02 0.05 -0.06 -0.04 3.06 2.99 2o5aA1 TYR 72 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.93 2o5aA1 TYR 72 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.92 2o5aA1 TYR 72 HE2 0.06 0.04 -0.08 -0.04 6.85 6.82 2o5aA1 GLU 73 H 0.15 0.05 -0.05 -0.55 8.60 8.20 2o5aA1 GLU 73 HA 0.05 0.13 0.34 -0.75 4.29 4.05 2o5aA1 GLU 73 HB2 0.06 -0.10 0.11 -0.04 2.09 2.12 2o5aA1 GLU 73 HB3 0.03 0.07 -0.08 -0.04 1.99 1.96 2o5aA1 GLU 73 HG2 0.07 0.05 0.03 -0.04 2.34 2.45 2o5aA1 GLU 73 HG3 0.11 -0.01 0.03 -0.04 2.34 2.43 2o5aA1 GLN 74 H 0.01 -0.03 -0.26 -0.55 8.47 7.64 2o5aA1 GLN 74 HA -0.01 0.11 0.37 -0.75 4.36 4.07 2o5aA1 GLN 74 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 2o5aA1 GLN 74 HB3 0.01 -0.08 -0.07 -0.04 2.02 1.84 2o5aA1 GLN 74 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 2o5aA1 GLN 74 HG3 0.01 0.03 0.03 -0.04 2.39 2.41 2o5aA1 GLN 74 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 2o5aA1 GLN 74 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 2o5aA1 ALA 75 H -0.05 0.30 -0.46 -0.55 8.40 7.64 2o5aA1 ALA 75 HA -0.06 0.05 0.23 -0.75 4.34 3.81 2o5aA1 ALA 75 HB3 -0.08 0.04 0.06 -0.04 1.41 1.40 2o5aA1 ARG 76 H 0.05 -0.02 -0.18 -0.55 8.46 7.76 2o5aA1 ARG 76 HA 0.11 0.14 0.87 -0.75 4.34 4.70 2o5aA1 ARG 76 HB2 0.12 -0.03 0.02 -0.04 1.90 1.96 2o5aA1 ARG 76 HB3 0.11 -0.05 0.03 -0.04 1.80 1.85 2o5aA1 ARG 76 HG2 0.01 0.09 -0.28 -0.04 1.67 1.45 2o5aA1 ARG 76 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.59 2o5aA1 ARG 76 HD2 -0.09 0.11 -0.14 -0.04 3.22 3.06 2o5aA1 ARG 76 HD3 -0.09 0.03 -0.05 -0.04 3.22 3.07 2o5aA1 TRP 77 H 0.14 0.02 -0.01 -0.55 7.97 7.57 2o5aA1 TRP 77 HA -0.35 0.22 0.60 -0.75 4.62 4.34 2o5aA1 TRP 77 HB2 -0.05 0.00 -0.17 -0.04 3.23 2.97 2o5aA1 TRP 77 HB3 -0.07 -0.06 0.08 -0.04 3.23 3.14 2o5aA1 TRP 77 HD1 -0.54 0.13 -0.50 -0.04 7.22 6.27 2o5aA1 TRP 77 HE1 0.26 0.04 -0.20 -0.04 10.20 10.26 2o5aA1 TRP 77 HE3 0.11 -0.07 -0.06 -0.04 7.59 7.53 2o5aA1 TRP 77 HZ2 0.48 0.05 -0.11 -0.04 7.44 7.82 2o5aA1 TRP 77 HZ3 0.13 -0.02 -0.05 -0.04 7.13 7.15 2o5aA1 TRP 77 HH2 0.18 0.04 -0.08 -0.04 7.19 7.29 2o5aA1 VAL 78 H 0.07 0.65 0.12 -0.55 8.24 8.54 2o5aA1 VAL 78 HA -0.04 0.34 0.86 -0.75 4.13 4.53 2o5aA1 VAL 78 HB 0.03 0.00 0.09 -0.04 2.12 2.20 2o5aA1 VAL 78 HG13 0.09 -0.03 -0.26 -0.04 0.97 0.74 2o5aA1 VAL 78 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 2o5aA1 LEU 79 H -0.15 0.47 0.33 -0.55 8.37 8.47 2o5aA1 LEU 79 HA -0.25 0.37 1.02 -0.75 4.35 4.73 2o5aA1 LEU 79 HB2 -0.42 0.03 -0.07 -0.04 1.64 1.14 2o5aA1 LEU 79 HB3 -0.27 -0.14 0.15 -0.04 1.64 1.33 2o5aA1 LEU 79 HG -0.59 0.12 -0.12 -0.04 1.64 1.02 2o5aA1 LEU 79 HD13 -0.17 -0.00 -0.09 -0.04 0.93 0.62 2o5aA1 LEU 79 HD23 -0.19 -0.01 -0.41 -0.04 0.89 0.23 2o5aA1 ILE 80 H -0.17 0.72 0.24 -0.55 8.25 8.49 2o5aA1 ILE 80 HA -0.08 0.29 1.06 -0.75 4.18 4.70 2o5aA1 ILE 80 HB -0.05 -0.07 0.19 -0.04 1.89 1.91 2o5aA1 ILE 80 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.45 2o5aA1 ILE 80 HG13 -0.02 0.01 -0.17 -0.04 1.21 1.00 2o5aA1 ILE 80 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 2o5aA1 ILE 80 HD13 -0.02 -0.08 -0.33 -0.04 0.88 0.41 2o5aA1 ASP 81 H -0.08 0.63 0.19 -0.55 8.40 8.59 2o5aA1 ASP 81 HA -0.08 0.13 0.82 -0.75 4.63 4.75 2o5aA1 ASP 81 HB2 -0.08 0.02 0.07 -0.04 2.71 2.68 2o5aA1 ASP 81 HB3 -0.05 -0.30 0.30 -0.04 2.70 2.62 2o5aA1 LEU 82 H -0.02 0.63 0.43 -0.55 8.37 8.86 2o5aA1 LEU 82 HA -0.02 0.19 0.87 -0.75 4.35 4.64 2o5aA1 LEU 82 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 2o5aA1 LEU 82 HB3 0.00 -0.04 0.14 -0.04 1.64 1.70 2o5aA1 LEU 82 HG -0.02 0.03 -0.18 -0.04 1.64 1.43 2o5aA1 LEU 82 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2o5aA1 LEU 82 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.67 2o5aA1 GLY 83 H 0.01 0.05 -0.13 -0.55 8.43 7.81 2o5aA1 GLY 83 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 2o5aA1 GLY 83 HA3 0.01 0.15 0.86 -0.51 4.01 4.53 2o5aA1 ASP 84 H 0.03 0.18 0.15 -0.55 8.40 8.21 2o5aA1 ASP 84 HA 0.02 0.15 0.36 -0.75 4.63 4.41 2o5aA1 ASP 84 HB2 0.06 -0.16 0.09 -0.04 2.71 2.66 2o5aA1 ASP 84 HB3 0.04 0.30 0.11 -0.04 2.70 3.10 2o5aA1 VAL 85 H 0.07 0.04 -0.58 -0.55 8.24 7.22 2o5aA1 VAL 85 HA 0.20 0.45 0.98 -0.75 4.13 5.01 2o5aA1 VAL 85 HB 0.08 -0.06 -0.11 -0.04 2.12 1.99 2o5aA1 VAL 85 HG13 0.08 -0.02 -0.33 -0.04 0.97 0.66 2o5aA1 VAL 85 HG23 0.21 -0.03 -0.25 -0.04 0.95 0.85 2o5aA1 VAL 86 H 0.19 0.63 0.31 -0.55 8.24 8.82 2o5aA1 VAL 86 HA -0.06 0.08 1.08 -0.75 4.13 4.48 2o5aA1 VAL 86 HB -0.47 0.06 0.17 -0.04 2.12 1.84 2o5aA1 VAL 86 HG13 -0.44 -0.02 -0.23 -0.04 0.97 0.24 2o5aA1 VAL 86 HG23 0.05 -0.00 -0.12 -0.04 0.95 0.83 2o5aA1 VAL 87 H -0.09 0.59 0.30 -0.55 8.24 8.48 2o5aA1 VAL 87 HA 0.05 0.22 1.02 -0.75 4.13 4.67 2o5aA1 VAL 87 HB -0.03 -0.06 0.11 -0.04 2.12 2.09 2o5aA1 VAL 87 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 2o5aA1 VAL 87 HG23 0.01 -0.00 -0.10 -0.04 0.95 0.82 2o5aA1 HIS 88 H 0.22 0.99 0.40 -0.55 8.41 9.48 2o5aA1 HIS 88 HA 0.10 0.20 1.00 -0.75 4.63 5.18 2o5aA1 HIS 88 HB2 0.33 0.04 0.16 -0.04 3.26 3.75 2o5aA1 HIS 88 HB3 0.25 -0.05 -0.04 -0.04 3.20 3.32 2o5aA1 HIS 88 HD2 -0.22 0.11 -0.27 -0.04 6.97 6.55 2o5aA1 HIS 88 HE1 0.28 -0.03 -0.13 -0.04 7.75 7.83 2o5aA1 VAL 89 H 0.03 0.68 0.19 -0.55 8.24 8.60 2o5aA1 VAL 89 HA 0.09 0.24 0.86 -0.75 4.13 4.57 2o5aA1 VAL 89 HB 0.02 -0.08 0.15 -0.04 2.12 2.17 2o5aA1 VAL 89 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2o5aA1 VAL 89 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 2o5aA1 PHE 90 H 0.18 0.75 0.35 -0.55 8.34 9.07 2o5aA1 PHE 90 HA -0.02 0.16 0.83 -0.75 4.62 4.84 2o5aA1 PHE 90 HB2 -0.92 0.08 0.05 -0.04 3.15 2.32 2o5aA1 PHE 90 HB3 -0.42 0.02 0.09 -0.04 3.06 2.72 2o5aA1 PHE 90 HD2 -0.22 0.09 -0.02 -0.04 7.28 7.09 2o5aA1 PHE 90 HE2 -0.76 -0.03 -0.17 -0.04 7.38 6.38 2o5aA1 PHE 90 HZ -0.78 0.03 -0.15 -0.04 7.32 6.38 2o5aA1 HIS 91 H 0.20 0.45 0.32 -0.55 8.41 8.83 2o5aA1 HIS 91 HA 0.01 0.08 0.73 -0.75 4.63 4.69 2o5aA1 HIS 91 HB2 0.03 0.26 0.22 -0.04 3.26 3.73 2o5aA1 HIS 91 HB3 0.05 -0.06 0.26 -0.04 3.20 3.41 2o5aA1 HIS 91 HD2 0.01 0.07 -0.17 -0.04 6.97 6.84 2o5aA1 HIS 91 HE1 0.02 0.09 -0.05 -0.04 7.75 7.77 2o5aA1 LYS 92 H -0.32 0.79 0.33 -0.55 8.42 8.66 2o5aA1 LYS 92 HA -0.40 0.07 0.26 -0.75 4.32 3.49 2o5aA1 LYS 92 HB2 -0.38 0.01 0.07 -0.04 1.87 1.53 2o5aA1 LYS 92 HB3 -0.26 0.12 0.18 -0.04 1.79 1.79 2o5aA1 LYS 92 HG2 -0.02 -0.08 -0.05 -0.04 1.46 1.26 2o5aA1 LYS 92 HG3 0.04 0.03 -0.36 -0.04 1.46 1.12 2o5aA1 LYS 92 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 2o5aA1 LYS 92 HD3 -0.04 0.01 0.10 -0.04 1.68 1.70 2o5aA1 LYS 92 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 2o5aA1 LYS 92 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 2o5aA1 ASP 93 H 0.79 -0.05 -0.63 -0.55 8.40 7.95 2o5aA1 ASP 93 HA 0.21 0.23 0.76 -0.75 4.63 5.07 2o5aA1 ASP 93 HB2 0.08 -0.05 -0.00 -0.04 2.71 2.70 2o5aA1 ASP 93 HB3 0.06 -0.01 0.11 -0.04 2.70 2.83 2o5aA1 GLU 94 H 0.24 0.92 0.00 -0.55 8.60 9.22 2o5aA1 GLU 94 HA 0.15 -0.01 0.56 -0.75 4.29 4.23 2o5aA1 GLU 94 HB2 0.23 0.03 0.30 -0.04 2.09 2.60 2o5aA1 GLU 94 HB3 0.26 0.02 0.16 -0.04 1.99 2.39 2o5aA1 GLU 94 HG2 0.34 0.12 -0.03 -0.04 2.34 2.72 2o5aA1 GLU 94 HG3 0.22 -0.26 -0.10 -0.04 2.34 2.16 2o5aA1 ARG 95 H 0.13 0.14 0.22 -0.55 8.46 8.40 2o5aA1 ARG 95 HA 0.23 0.20 0.47 -0.75 4.34 4.49 2o5aA1 ARG 95 HB2 0.08 -0.05 0.14 -0.04 1.90 2.03 2o5aA1 ARG 95 HB3 0.05 0.03 0.00 -0.04 1.80 1.84 2o5aA1 ARG 95 HG2 0.04 0.07 0.03 -0.04 1.67 1.76 2o5aA1 ARG 95 HG3 0.06 0.03 0.11 -0.04 1.67 1.83 2o5aA1 ARG 95 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2o5aA1 ARG 95 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 2o5aA1 ALA 96 H 0.09 0.12 -0.03 -0.55 8.40 8.04 2o5aA1 ALA 96 HA -0.07 0.09 0.33 -0.75 4.34 3.94 2o5aA1 ALA 96 HB3 -0.06 0.03 0.01 -0.04 1.41 1.35 2o5aA1 TYR 97 H -0.07 0.14 -0.99 -0.55 8.29 6.83 2o5aA1 TYR 97 HA -1.36 0.10 0.43 -0.75 4.56 2.98 2o5aA1 TYR 97 HB2 -0.77 -0.13 -0.01 -0.04 3.06 2.11 2o5aA1 TYR 97 HB3 -0.50 0.47 0.01 -0.04 2.98 2.92 2o5aA1 TYR 97 HD2 -1.14 0.06 -0.05 -0.04 7.15 5.98 2o5aA1 TYR 97 HE2 -0.29 0.01 -0.09 -0.04 6.85 6.44 2o5aA1 TYR 98 H -0.09 0.58 -0.17 -0.55 8.29 8.07 2o5aA1 TYR 98 HA -0.40 0.21 0.83 -0.75 4.56 4.45 2o5aA1 TYR 98 HB2 -0.13 0.05 0.09 -0.04 3.06 3.02 2o5aA1 TYR 98 HB3 -0.16 -0.03 0.13 -0.04 2.98 2.88 2o5aA1 TYR 98 HD2 -0.13 -0.00 0.02 -0.04 7.15 7.00 2o5aA1 TYR 98 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.73 2o5aA1 ASN 99 H -0.20 0.20 -0.31 -0.55 8.53 7.67 2o5aA1 ASN 99 HA -0.11 0.18 0.82 -0.75 4.76 4.89 2o5aA1 ASN 99 HB2 -0.10 -0.01 0.04 -0.04 2.88 2.77 2o5aA1 ASN 99 HB3 -0.10 -0.03 0.15 -0.04 2.79 2.77 2o5aA1 ASN 99 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.92 2o5aA1 ASN 99 HD22 -0.02 -0.04 -0.07 -0.04 7.74 7.57 2o5aA1 LEU 100 H -0.35 0.15 -0.42 -0.55 8.37 7.21 2o5aA1 LEU 100 HA -0.56 0.01 0.33 -0.75 4.35 3.38 2o5aA1 LEU 100 HB2 -0.49 0.05 0.01 -0.04 1.64 1.16 2o5aA1 LEU 100 HB3 -0.25 0.05 -0.12 -0.04 1.64 1.28 2o5aA1 LEU 100 HG -0.38 0.01 -0.02 -0.04 1.64 1.22 2o5aA1 LEU 100 HD13 -0.51 0.03 -0.05 -0.04 0.93 0.36 2o5aA1 LEU 100 HD23 -0.18 -0.02 -0.03 -0.04 0.89 0.62 2o5aA1 GLU 101 H -0.20 -0.14 -1.10 -0.55 8.60 6.62 2o5aA1 GLU 101 HA -0.09 0.12 0.38 -0.75 4.29 3.95 2o5aA1 GLU 101 HB2 -0.11 -0.02 -0.06 -0.04 2.09 1.86 2o5aA1 GLU 101 HB3 -0.09 -0.08 -0.00 -0.04 1.99 1.78 2o5aA1 GLU 101 HG2 -0.04 0.04 -0.04 -0.04 2.34 2.26 2o5aA1 GLU 101 HG3 -0.05 -0.05 -0.05 -0.04 2.34 2.15 2o5aA1 LYS 102 H -0.14 0.05 -0.05 -0.55 8.42 7.73 2o5aA1 LYS 102 HA -0.08 -0.02 0.32 -0.75 4.32 3.79 2o5aA1 LYS 102 HB2 -0.14 -0.01 0.12 -0.04 1.87 1.80 2o5aA1 LYS 102 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.64 2o5aA1 LYS 102 HG2 -0.06 -0.02 0.07 -0.04 1.46 1.41 2o5aA1 LYS 102 HG3 -0.09 -0.01 0.16 -0.04 1.46 1.47 2o5aA1 LYS 102 HD2 -0.06 -0.01 0.04 -0.04 1.69 1.62 2o5aA1 LYS 102 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 2o5aA1 LYS 102 HE2 -0.05 -0.02 0.06 -0.04 2.99 2.93 2o5aA1 LYS 102 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.89 2o5aA1 LEU 103 H -0.34 0.04 -0.27 -0.55 8.37 7.26 2o5aA1 LEU 103 HA -0.27 -0.04 0.36 -0.75 4.35 3.64 2o5aA1 LEU 103 HB2 -1.36 0.08 -0.09 -0.04 1.64 0.23 2o5aA1 LEU 103 HB3 -1.65 -0.06 -0.05 -0.04 1.64 -0.15 2o5aA1 LEU 103 HG -0.32 -0.03 -0.01 -0.04 1.64 1.24 2o5aA1 LEU 103 HD13 -0.46 -0.02 -0.06 -0.04 0.93 0.34 2o5aA1 LEU 103 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2o5aA1 TRP 104 H 0.07 -0.04 0.03 -0.55 7.97 7.48 2o5aA1 TRP 104 HA 0.01 0.00 0.17 -0.75 4.62 4.05 2o5aA1 TRP 104 HB2 0.04 0.17 -0.04 -0.04 3.23 3.36 2o5aA1 TRP 104 HB3 0.01 0.01 0.01 -0.04 3.23 3.22 2o5aA1 TRP 104 HD1 0.10 0.02 -0.03 -0.04 7.22 7.28 2o5aA1 TRP 104 HE1 0.30 -0.04 -0.08 -0.04 10.20 10.35 2o5aA1 TRP 104 HE3 0.06 0.10 -0.12 -0.04 7.59 7.59 2o5aA1 TRP 104 HZ2 0.19 -0.06 -0.10 -0.04 7.44 7.43 2o5aA1 TRP 104 HZ3 -0.05 -0.02 -0.09 -0.04 7.13 6.94 2o5aA1 TRP 104 HH2 -0.29 -0.06 -0.10 -0.04 7.19 6.69 2o5aA1 PRO 108 HA 0.03 -0.13 0.30 -0.51 4.44 4.13 2o5aA1 PRO 108 HB2 0.02 0.03 0.11 -0.04 2.28 2.40 2o5aA1 PRO 108 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 2o5aA1 PRO 108 HG2 0.02 0.02 0.20 -0.04 2.03 2.23 2o5aA1 PRO 108 HG3 0.01 0.04 0.04 -0.04 2.03 2.09 2o5aA1 PRO 108 HD2 0.09 -0.07 0.53 -0.04 3.68 4.19 2o5aA1 PRO 108 HD3 0.05 -0.00 -0.20 -0.04 3.65 3.46 2o5aA1 THR 109 H 0.04 0.04 0.13 -0.55 8.28 7.94 2o5aA1 THR 109 HA 0.06 0.24 0.75 -0.75 4.39 4.69 2o5aA1 THR 109 HB 0.04 -0.00 0.20 -0.04 4.32 4.52 2o5aA1 THR 109 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 2o5aA1 VAL 110 H 0.04 0.37 0.22 -0.55 8.24 8.31 2o5aA1 VAL 110 HA 0.05 0.19 0.87 -0.75 4.13 4.49 2o5aA1 VAL 110 HB -0.01 -0.08 -0.07 -0.04 2.12 1.93 2o5aA1 VAL 110 HG13 -0.10 -0.02 -0.34 -0.04 0.97 0.46 2o5aA1 VAL 110 HG23 0.25 0.02 -0.25 -0.04 0.95 0.93 2o5aA1 GLU 111 H 0.02 0.23 -0.00 -0.55 8.60 8.30 2o5aA1 GLU 111 HA -0.00 0.03 0.41 -0.75 4.29 3.98 2o5aA1 GLU 111 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 2o5aA1 GLU 111 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 2o5aA1 GLU 111 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 2o5aA1 GLU 111 HG3 0.00 0.01 -0.06 -0.04 2.34 2.25 2o5aA1 LEU 112 H -0.02 0.37 0.29 -0.55 8.37 8.45 2o5aA1 LEU 112 HA -0.07 0.01 0.24 -0.75 4.35 3.78 2o5aA1 LEU 112 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.65 2o5aA1 LEU 112 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.51 2o5aA1 LEU 112 HG -0.04 0.12 0.15 -0.04 1.64 1.84 2o5aA1 LEU 112 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 2o5aA1 LEU 112 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.67 2o5aA1 GLU 113 H -0.02 0.09 -0.20 -0.55 8.60 7.93 2o5aA1 GLU 113 HA -0.02 0.04 0.40 -0.75 4.29 3.96 2o5aA1 GLU 113 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.11 2o5aA1 GLU 113 HB3 -0.01 0.03 0.18 -0.04 1.99 2.15 2o5aA1 GLU 113 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 2o5aA1 GLU 113 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 2o5aA1 GLY 114 H -0.02 0.61 0.18 -0.55 8.43 8.66 2o5aA1 GLY 114 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.62 2o5aA1 GLY 114 HA3 -0.00 0.13 0.38 -0.51 4.01 4.00