============================================================================= 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. TRP 12 1.040 -3.547 6.949 39.943 -99.200 -91.000 TRP6 12 1.020 -2.268 8.365 38.531 -99.200 -91.000 TRP 19 1.040 -4.643 16.169 36.380 -99.200 -91.000 TRP6 19 1.020 -4.081 13.964 36.914 -99.200 -91.000 TYR 36 0.840 -16.409 6.300 39.219 -99.200 -91.000 TYR 52 0.840 -4.263 21.968 50.740 -99.200 -91.000 TYR 60 0.840 -9.846 29.390 43.578 -99.200 -91.000 TYR 66 0.840 -10.514 25.912 51.746 -99.200 -91.000 PHE 67 1.000 -15.342 26.139 43.762 -99.200 -91.000 TYR 68 0.840 -9.485 21.208 47.567 -99.200 -91.000 PHE 85 1.000 1.119 -1.669 33.219 -99.200 -91.000 TYR 90 0.840 2.925 -6.290 30.001 -99.200 -91.000 PHE 101 1.000 -4.746 -4.777 26.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsdA1 THR 2 HA 0.01 -0.08 0.21 -0.75 4.39 3.77 1xsdA1 THR 2 HB 0.00 -0.03 -0.01 -0.04 4.32 4.25 1xsdA1 THR 2 HG23 0.01 0.02 -0.00 -0.04 1.22 1.20 1xsdA1 ASN 3 H 0.01 0.14 0.13 -0.55 8.53 8.26 1xsdA1 ASN 3 HA 0.00 0.14 0.60 -0.75 4.76 4.74 1xsdA1 ASN 3 HB2 0.00 0.03 -0.21 -0.04 2.88 2.66 1xsdA1 ASN 3 HB3 0.00 0.06 0.03 -0.04 2.79 2.84 1xsdA1 ASN 3 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1xsdA1 ASN 3 HD22 -0.00 0.10 0.01 -0.04 7.74 7.81 1xsdA1 LYS 4 H 0.00 0.17 0.05 -0.55 8.42 8.09 1xsdA1 LYS 4 HA 0.01 0.27 1.02 -0.75 4.32 4.86 1xsdA1 LYS 4 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 1xsdA1 LYS 4 HB3 0.01 -0.41 0.26 -0.04 1.79 1.61 1xsdA1 LYS 4 HG2 0.01 0.07 -0.05 -0.04 1.46 1.45 1xsdA1 LYS 4 HG3 0.00 -0.01 -0.36 -0.04 1.46 1.05 1xsdA1 LYS 4 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1xsdA1 LYS 4 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1xsdA1 LYS 4 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1xsdA1 LYS 4 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1xsdA1 GLN 5 H 0.01 0.09 0.12 -0.55 8.47 8.14 1xsdA1 GLN 5 HA 0.02 0.00 0.35 -0.75 4.36 3.98 1xsdA1 GLN 5 HB2 0.02 0.04 -0.08 -0.04 2.15 2.09 1xsdA1 GLN 5 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 1xsdA1 GLN 5 HG2 0.00 -0.05 0.08 -0.04 2.40 2.39 1xsdA1 GLN 5 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 1xsdA1 GLN 5 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 1xsdA1 GLN 5 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 1xsdA1 VAL 6 H 0.03 0.11 0.19 -0.55 8.24 8.02 1xsdA1 VAL 6 HA -0.00 0.19 0.76 -0.75 4.13 4.33 1xsdA1 VAL 6 HB 0.04 -0.06 0.17 -0.04 2.12 2.23 1xsdA1 VAL 6 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.69 1xsdA1 VAL 6 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 1xsdA1 GLU 7 H -0.04 0.27 0.14 -0.55 8.60 8.42 1xsdA1 GLU 7 HA -0.01 0.18 0.95 -0.75 4.29 4.65 1xsdA1 GLU 7 HB2 -0.04 0.08 0.03 -0.04 2.09 2.12 1xsdA1 GLU 7 HB3 -0.04 -0.09 -0.13 -0.04 1.99 1.69 1xsdA1 GLU 7 HG2 0.00 0.04 -0.38 -0.04 2.34 1.96 1xsdA1 GLU 7 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.20 1xsdA1 ILE 8 H -0.07 0.24 -0.03 -0.55 8.25 7.84 1xsdA1 ILE 8 HA -0.32 0.10 0.64 -0.75 4.18 3.84 1xsdA1 ILE 8 HB -0.98 0.02 0.06 -0.04 1.89 0.95 1xsdA1 ILE 8 HG12 -0.42 0.14 -0.11 -0.04 1.49 1.05 1xsdA1 ILE 8 HG13 -0.30 -0.06 -0.76 -0.04 1.21 0.05 1xsdA1 ILE 8 HG23 -1.38 0.02 -0.16 -0.04 0.93 -0.63 1xsdA1 ILE 8 HD13 -0.63 -0.01 -0.14 -0.04 0.88 0.06 1xsdA1 SER 9 H -0.13 0.16 0.00 -0.55 8.46 7.95 1xsdA1 SER 9 HA 0.04 0.13 0.39 -0.75 4.49 4.30 1xsdA1 SER 9 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 1xsdA1 SER 9 HB3 -0.03 0.11 0.10 -0.04 3.93 4.07 1xsdA1 MET 10 H 0.13 0.19 0.18 -0.55 8.47 8.42 1xsdA1 MET 10 HA 0.50 0.15 0.39 -0.75 4.52 4.80 1xsdA1 MET 10 HB2 0.14 0.02 0.18 -0.04 2.15 2.45 1xsdA1 MET 10 HB3 0.12 0.00 0.07 -0.04 2.03 2.18 1xsdA1 MET 10 HG2 0.08 0.04 0.03 -0.04 2.63 2.74 1xsdA1 MET 10 HG3 0.11 0.01 -0.01 -0.04 2.56 2.63 1xsdA1 MET 10 HE3 0.20 0.01 0.01 -0.04 2.10 2.29 1xsdA1 ALA 11 H 0.08 0.06 -0.24 -0.55 8.40 7.75 1xsdA1 ALA 11 HA 0.11 0.19 0.44 -0.75 4.34 4.33 1xsdA1 ALA 11 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1xsdA1 GLU 12 H -0.00 0.36 -0.58 -0.55 8.60 7.83 1xsdA1 GLU 12 HA -0.08 0.08 0.48 -0.75 4.29 4.02 1xsdA1 GLU 12 HB2 -0.20 0.11 -0.00 -0.04 2.09 1.96 1xsdA1 GLU 12 HB3 -0.32 0.02 -0.09 -0.04 1.99 1.57 1xsdA1 GLU 12 HG2 -0.16 0.06 0.01 -0.04 2.34 2.21 1xsdA1 GLU 12 HG3 -0.10 -0.04 -0.06 -0.04 2.34 2.10 1xsdA1 TRP 13 H 0.13 0.42 -0.23 -0.55 7.97 7.73 1xsdA1 TRP 13 HA 0.02 0.00 0.31 -0.75 4.62 4.20 1xsdA1 TRP 13 HB2 0.05 0.15 0.04 -0.04 3.23 3.43 1xsdA1 TRP 13 HB3 0.10 -0.01 -0.02 -0.04 3.23 3.25 1xsdA1 TRP 13 HD1 0.03 0.06 0.09 -0.04 7.22 7.36 1xsdA1 TRP 13 HE1 0.05 0.05 -0.05 -0.04 10.20 10.21 1xsdA1 TRP 13 HE3 0.36 -0.06 -0.03 -0.04 7.59 7.82 1xsdA1 TRP 13 HZ2 0.08 0.03 -0.03 -0.04 7.44 7.48 1xsdA1 TRP 13 HZ3 0.37 -0.04 -0.11 -0.04 7.13 7.31 1xsdA1 TRP 13 HH2 0.13 0.06 -0.32 -0.04 7.19 7.02 1xsdA1 ASP 14 H 0.18 0.25 -0.53 -0.55 8.40 7.75 1xsdA1 ASP 14 HA 0.20 0.07 0.23 -0.75 4.63 4.37 1xsdA1 ASP 14 HB2 0.09 0.05 -0.03 -0.04 2.71 2.79 1xsdA1 ASP 14 HB3 0.21 0.02 -0.02 -0.04 2.70 2.88 1xsdA1 VAL 15 H -0.02 0.32 -0.39 -0.55 8.24 7.60 1xsdA1 VAL 15 HA -0.05 0.07 0.51 -0.75 4.13 3.90 1xsdA1 VAL 15 HB -0.14 0.14 0.13 -0.04 2.12 2.20 1xsdA1 VAL 15 HG13 -0.20 -0.02 -0.17 -0.04 0.97 0.54 1xsdA1 VAL 15 HG23 -0.08 -0.00 -0.04 -0.04 0.95 0.79 1xsdA1 MET 16 H -0.21 0.52 0.01 -0.55 8.47 8.25 1xsdA1 MET 16 HA -0.54 -0.02 0.26 -0.75 4.52 3.47 1xsdA1 MET 16 HB2 -0.46 0.03 0.07 -0.04 2.15 1.75 1xsdA1 MET 16 HB3 -1.88 -0.02 -0.03 -0.04 2.03 0.06 1xsdA1 MET 16 HG2 -0.45 0.05 -0.06 -0.04 2.63 2.13 1xsdA1 MET 16 HG3 -0.65 0.02 -0.08 -0.04 2.56 1.81 1xsdA1 MET 16 HE3 -0.84 0.03 -0.04 -0.04 2.10 1.21 1xsdA1 ASN 17 H 0.14 0.83 -0.14 -0.55 8.53 8.82 1xsdA1 ASN 17 HA 0.64 -0.03 0.28 -0.75 4.76 4.90 1xsdA1 ASN 17 HB2 0.22 0.12 0.03 -0.04 2.88 3.20 1xsdA1 ASN 17 HB3 0.22 -0.00 -0.03 -0.04 2.79 2.94 1xsdA1 ASN 17 HD21 0.28 -0.05 -0.08 -0.04 7.03 7.14 1xsdA1 ASN 17 HD22 0.25 0.03 -0.17 -0.04 7.74 7.81 1xsdA1 ILE 18 H 0.05 0.36 -0.53 -0.55 8.25 7.59 1xsdA1 ILE 18 HA 0.10 0.07 0.52 -0.75 4.18 4.12 1xsdA1 ILE 18 HB 0.01 0.15 0.18 -0.04 1.89 2.19 1xsdA1 ILE 18 HG12 0.09 -0.03 -0.02 -0.04 1.49 1.48 1xsdA1 ILE 18 HG13 0.12 0.01 -0.05 -0.04 1.21 1.25 1xsdA1 ILE 18 HG23 0.02 -0.04 -0.18 -0.04 0.93 0.69 1xsdA1 ILE 18 HD13 0.06 0.01 -0.02 -0.04 0.88 0.89 1xsdA1 ILE 19 H -0.11 0.48 -0.03 -0.55 8.25 8.05 1xsdA1 ILE 19 HA -0.00 0.00 0.24 -0.75 4.18 3.67 1xsdA1 ILE 19 HB -0.36 0.02 0.05 -0.04 1.89 1.56 1xsdA1 ILE 19 HG12 -0.06 -0.03 -0.16 -0.04 1.49 1.19 1xsdA1 ILE 19 HG13 -0.14 0.11 -0.10 -0.04 1.21 1.04 1xsdA1 ILE 19 HG23 -0.10 0.02 -0.28 -0.04 0.93 0.53 1xsdA1 ILE 19 HD13 -0.21 -0.02 -0.21 -0.04 0.88 0.40 1xsdA1 TRP 20 H 0.04 0.78 -0.09 -0.55 7.97 8.14 1xsdA1 TRP 20 HA 0.05 0.01 0.45 -0.75 4.62 4.37 1xsdA1 TRP 20 HB2 0.07 0.12 0.06 -0.04 3.23 3.44 1xsdA1 TRP 20 HB3 0.05 -0.04 0.01 -0.04 3.23 3.21 1xsdA1 TRP 20 HD1 0.04 0.03 0.09 -0.04 7.22 7.34 1xsdA1 TRP 20 HE1 0.04 0.19 0.03 -0.04 10.20 10.42 1xsdA1 TRP 20 HE3 0.13 0.06 -0.26 -0.04 7.59 7.49 1xsdA1 TRP 20 HZ2 0.03 0.02 -0.15 -0.04 7.44 7.30 1xsdA1 TRP 20 HZ3 0.44 0.00 -0.11 -0.04 7.13 7.42 1xsdA1 TRP 20 HH2 0.15 0.00 -0.09 -0.04 7.19 7.21 1xsdA1 ASP 21 H 0.22 0.38 -0.39 -0.55 8.40 8.07 1xsdA1 ASP 21 HA 0.14 0.05 0.53 -0.75 4.63 4.59 1xsdA1 ASP 21 HB2 0.14 0.20 0.24 -0.04 2.71 3.24 1xsdA1 ASP 21 HB3 0.10 -0.06 -0.00 -0.04 2.70 2.70 1xsdA1 LYS 22 H 0.11 0.50 -0.15 -0.55 8.42 8.33 1xsdA1 LYS 22 HA 0.08 0.21 0.96 -0.75 4.32 4.81 1xsdA1 LYS 22 HB2 0.08 -0.00 -0.03 -0.04 1.87 1.87 1xsdA1 LYS 22 HB3 0.08 -0.04 0.15 -0.04 1.79 1.94 1xsdA1 LYS 22 HG2 0.07 0.06 -0.15 -0.04 1.46 1.39 1xsdA1 LYS 22 HG3 0.08 0.06 -0.09 -0.04 1.46 1.47 1xsdA1 LYS 22 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 1xsdA1 LYS 22 HD3 0.06 -0.08 -0.05 -0.04 1.68 1.56 1xsdA1 LYS 22 HE2 0.07 0.02 0.04 -0.04 2.99 3.08 1xsdA1 LYS 22 HE3 0.06 0.03 -0.00 -0.04 2.99 3.04 1xsdA1 LYS 23 H 0.13 0.24 -0.40 -0.55 8.42 7.84 1xsdA1 LYS 23 HA 0.12 -0.01 0.45 -0.75 4.32 4.13 1xsdA1 LYS 23 HB2 0.07 0.08 -0.31 -0.04 1.87 1.67 1xsdA1 LYS 23 HB3 0.08 -0.04 -0.02 -0.04 1.79 1.77 1xsdA1 LYS 23 HG2 0.09 0.10 -0.07 -0.04 1.46 1.55 1xsdA1 LYS 23 HG3 0.07 -0.03 -0.04 -0.04 1.46 1.41 1xsdA1 LYS 23 HD2 0.09 -0.03 0.04 -0.04 1.69 1.75 1xsdA1 LYS 23 HD3 0.13 -0.00 0.12 -0.04 1.68 1.89 1xsdA1 LYS 23 HE2 0.09 0.01 0.06 -0.04 2.99 3.11 1xsdA1 LYS 23 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 1xsdA1 SER 24 H 0.09 0.87 0.38 -0.55 8.46 9.26 1xsdA1 SER 24 HA 0.10 0.35 0.76 -0.75 4.49 4.95 1xsdA1 SER 24 HB2 0.11 0.04 -0.06 -0.04 3.95 4.01 1xsdA1 SER 24 HB3 0.07 -0.03 0.09 -0.04 3.93 4.02 1xsdA1 VAL 25 H 0.15 0.69 0.29 -0.55 8.24 8.82 1xsdA1 VAL 25 HA 0.31 0.22 1.00 -0.75 4.13 4.91 1xsdA1 VAL 25 HB 0.05 -0.07 -0.03 -0.04 2.12 2.03 1xsdA1 VAL 25 HG13 0.09 0.04 -0.16 -0.04 0.97 0.90 1xsdA1 VAL 25 HG23 0.05 0.00 -0.21 -0.04 0.95 0.75 1xsdA1 SER 26 H -0.04 0.17 0.24 -0.55 8.46 8.28 1xsdA1 SER 26 HA -0.29 0.42 0.99 -0.75 4.49 4.85 1xsdA1 SER 26 HB2 -0.51 0.08 0.19 -0.04 3.95 3.66 1xsdA1 SER 26 HB3 -1.00 0.09 0.11 -0.04 3.93 3.09 1xsdA1 ALA 27 H 0.01 0.32 0.20 -0.55 8.40 8.38 1xsdA1 ALA 27 HA -0.12 0.09 0.34 -0.75 4.34 3.90 1xsdA1 ALA 27 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1xsdA1 ASN 28 H -0.08 0.10 -0.18 -0.55 8.53 7.83 1xsdA1 ASN 28 HA -0.05 0.06 0.32 -0.75 4.76 4.34 1xsdA1 ASN 28 HB2 -0.06 -0.00 0.10 -0.04 2.88 2.88 1xsdA1 ASN 28 HB3 -0.06 0.01 0.02 -0.04 2.79 2.71 1xsdA1 ASN 28 HD21 -0.03 0.05 0.02 -0.04 7.03 7.03 1xsdA1 ASN 28 HD22 -0.04 -0.04 0.04 -0.04 7.74 7.66 1xsdA1 GLU 29 H -0.06 0.12 -0.33 -0.55 8.60 7.78 1xsdA1 GLU 29 HA -0.01 0.05 0.42 -0.75 4.29 4.00 1xsdA1 GLU 29 HB2 -0.01 0.12 0.23 -0.04 2.09 2.40 1xsdA1 GLU 29 HB3 0.03 0.08 0.06 -0.04 1.99 2.11 1xsdA1 GLU 29 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1xsdA1 GLU 29 HG3 -0.05 -0.14 0.13 -0.04 2.34 2.25 1xsdA1 ILE 30 H -0.04 0.47 -0.03 -0.55 8.25 8.09 1xsdA1 ILE 30 HA -0.02 0.04 0.31 -0.75 4.18 3.76 1xsdA1 ILE 30 HB -0.09 0.09 0.12 -0.04 1.89 1.97 1xsdA1 ILE 30 HG12 -0.06 0.04 -0.07 -0.04 1.49 1.36 1xsdA1 ILE 30 HG13 -0.04 -0.02 -0.09 -0.04 1.21 1.02 1xsdA1 ILE 30 HG23 -0.08 -0.00 -0.13 -0.04 0.93 0.67 1xsdA1 ILE 30 HD13 -0.15 -0.03 -0.20 -0.04 0.88 0.47 1xsdA1 VAL 31 H -0.06 0.59 -0.33 -0.55 8.24 7.90 1xsdA1 VAL 31 HA -0.07 -0.03 0.16 -0.75 4.13 3.43 1xsdA1 VAL 31 HB -0.05 0.12 0.10 -0.04 2.12 2.25 1xsdA1 VAL 31 HG13 -0.06 -0.04 -0.06 -0.04 0.97 0.78 1xsdA1 VAL 31 HG23 -0.06 0.12 -0.04 -0.04 0.95 0.93 1xsdA1 VAL 32 H -0.03 0.51 -0.02 -0.55 8.24 8.14 1xsdA1 VAL 32 HA -0.04 0.02 0.49 -0.75 4.13 3.85 1xsdA1 VAL 32 HB -0.01 0.05 0.19 -0.04 2.12 2.31 1xsdA1 VAL 32 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.87 1xsdA1 VAL 32 HG23 -0.02 0.05 0.07 -0.04 0.95 1.01 1xsdA1 GLU 33 H -0.01 0.65 0.01 -0.55 8.60 8.70 1xsdA1 GLU 33 HA 0.02 0.00 0.34 -0.75 4.29 3.90 1xsdA1 GLU 33 HB2 0.02 0.09 0.10 -0.04 2.09 2.26 1xsdA1 GLU 33 HB3 0.03 0.03 0.05 -0.04 1.99 2.06 1xsdA1 GLU 33 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.32 1xsdA1 GLU 33 HG3 0.09 0.01 -0.03 -0.04 2.34 2.37 1xsdA1 ILE 34 H -0.08 0.59 -0.11 -0.55 8.25 8.10 1xsdA1 ILE 34 HA -0.43 0.05 0.36 -0.75 4.18 3.41 1xsdA1 ILE 34 HB -0.15 0.06 0.01 -0.04 1.89 1.77 1xsdA1 ILE 34 HG12 0.00 0.00 -0.06 -0.04 1.49 1.40 1xsdA1 ILE 34 HG13 -0.03 0.08 -0.00 -0.04 1.21 1.22 1xsdA1 ILE 34 HG23 -0.34 -0.02 -0.18 -0.04 0.93 0.36 1xsdA1 ILE 34 HD13 -0.03 -0.03 -0.26 -0.04 0.88 0.51 1xsdA1 GLN 35 H -0.14 0.41 -0.27 -0.55 8.47 7.93 1xsdA1 GLN 35 HA -0.19 0.21 0.64 -0.75 4.36 4.27 1xsdA1 GLN 35 HB2 -0.07 0.11 0.22 -0.04 2.15 2.37 1xsdA1 GLN 35 HB3 -0.06 -0.10 0.15 -0.04 2.02 1.97 1xsdA1 GLN 35 HG2 -0.09 -0.04 0.18 -0.04 2.40 2.42 1xsdA1 GLN 35 HG3 -0.09 0.27 0.17 -0.04 2.39 2.70 1xsdA1 GLN 35 HE21 -0.04 -0.18 0.07 -0.04 6.97 6.78 1xsdA1 GLN 35 HE22 -0.05 0.40 0.20 -0.04 7.69 8.20 1xsdA1 LYS 36 H -0.08 0.44 -0.33 -0.55 8.42 7.89 1xsdA1 LYS 36 HA 0.01 -0.03 0.33 -0.75 4.32 3.87 1xsdA1 LYS 36 HB2 0.08 0.37 0.13 -0.04 1.87 2.41 1xsdA1 LYS 36 HB3 0.09 -0.08 0.18 -0.04 1.79 1.93 1xsdA1 LYS 36 HG2 0.02 -0.08 0.06 -0.04 1.46 1.42 1xsdA1 LYS 36 HG3 0.01 0.14 0.04 -0.04 1.46 1.61 1xsdA1 LYS 36 HD2 0.06 0.04 0.07 -0.04 1.69 1.82 1xsdA1 LYS 36 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 1xsdA1 LYS 36 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1xsdA1 LYS 36 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1xsdA1 TYR 37 H -0.17 0.08 -1.05 -0.55 8.29 6.59 1xsdA1 TYR 37 HA 0.01 0.05 0.46 -0.75 4.56 4.32 1xsdA1 TYR 37 HB2 0.01 -0.08 0.16 -0.04 3.06 3.11 1xsdA1 TYR 37 HB3 0.01 0.12 -0.29 -0.04 2.98 2.78 1xsdA1 TYR 37 HD2 0.02 -0.00 -0.23 -0.04 7.15 6.90 1xsdA1 TYR 37 HE2 0.03 -0.06 -0.09 -0.04 6.85 6.68 1xsdA1 LYS 38 H -0.13 0.34 0.19 -0.55 8.42 8.27 1xsdA1 LYS 38 HA 0.03 0.01 0.35 -0.75 4.32 3.96 1xsdA1 LYS 38 HB2 0.04 -0.08 0.07 -0.04 1.87 1.85 1xsdA1 LYS 38 HB3 0.19 0.26 0.13 -0.04 1.79 2.33 1xsdA1 LYS 38 HG2 -0.52 0.10 -0.21 -0.04 1.46 0.79 1xsdA1 LYS 38 HG3 -0.17 -0.07 -0.26 -0.04 1.46 0.91 1xsdA1 LYS 38 HD2 0.22 0.03 -0.08 -0.04 1.69 1.82 1xsdA1 LYS 38 HD3 0.05 -0.05 -0.11 -0.04 1.68 1.52 1xsdA1 LYS 38 HE2 -0.01 -0.01 -0.27 -0.04 2.99 2.66 1xsdA1 LYS 38 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 1xsdA1 GLU 39 H -0.00 0.15 0.11 -0.55 8.60 8.31 1xsdA1 GLU 39 HA -0.03 0.13 0.65 -0.75 4.29 4.28 1xsdA1 GLU 39 HB2 -0.00 -0.01 0.23 -0.04 2.09 2.26 1xsdA1 GLU 39 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1xsdA1 GLU 39 HG2 0.00 -0.02 0.09 -0.04 2.34 2.38 1xsdA1 GLU 39 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1xsdA1 VAL 40 H -0.06 0.42 0.27 -0.55 8.24 8.33 1xsdA1 VAL 40 HA -0.03 0.11 0.80 -0.75 4.13 4.26 1xsdA1 VAL 40 HB -0.06 -0.04 -0.09 -0.04 2.12 1.89 1xsdA1 VAL 40 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1xsdA1 VAL 40 HG23 -0.11 0.02 -0.21 -0.04 0.95 0.61 1xsdA1 SER 41 H -0.03 0.12 0.13 -0.55 8.46 8.13 1xsdA1 SER 41 HA -0.03 0.18 0.57 -0.75 4.49 4.46 1xsdA1 SER 41 HB2 -0.02 0.04 0.12 -0.04 3.95 4.04 1xsdA1 SER 41 HB3 -0.02 0.13 0.12 -0.04 3.93 4.12 1xsdA1 ASP 42 H -0.03 0.22 0.18 -0.55 8.40 8.22 1xsdA1 ASP 42 HA -0.05 0.12 0.35 -0.75 4.63 4.30 1xsdA1 ASP 42 HB2 -0.03 0.10 0.13 -0.04 2.71 2.87 1xsdA1 ASP 42 HB3 -0.03 -0.04 0.15 -0.04 2.70 2.74 1xsdA1 LYS 43 H -0.03 0.10 -0.14 -0.55 8.42 7.80 1xsdA1 LYS 43 HA -0.03 0.09 0.35 -0.75 4.32 3.98 1xsdA1 LYS 43 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 1xsdA1 LYS 43 HB3 -0.02 0.07 -0.03 -0.04 1.79 1.76 1xsdA1 LYS 43 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 1xsdA1 LYS 43 HG3 -0.02 0.08 0.01 -0.04 1.46 1.49 1xsdA1 LYS 43 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.67 1xsdA1 LYS 43 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 1xsdA1 LYS 43 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1xsdA1 LYS 43 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 1xsdA1 THR 44 H -0.03 0.08 -0.24 -0.55 8.28 7.54 1xsdA1 THR 44 HA -0.03 0.06 0.34 -0.75 4.39 4.00 1xsdA1 THR 44 HB -0.03 0.13 0.13 -0.04 4.32 4.50 1xsdA1 THR 44 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 1xsdA1 ILE 45 H -0.05 0.48 -0.19 -0.55 8.25 7.93 1xsdA1 ILE 45 HA -0.07 0.03 0.34 -0.75 4.18 3.73 1xsdA1 ILE 45 HB -0.07 0.12 0.05 -0.04 1.89 1.95 1xsdA1 ILE 45 HG12 -0.07 -0.02 -0.07 -0.04 1.49 1.29 1xsdA1 ILE 45 HG13 -0.06 -0.00 -0.09 -0.04 1.21 1.01 1xsdA1 ILE 45 HG23 -0.09 -0.02 -0.25 -0.04 0.93 0.53 1xsdA1 ILE 45 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1xsdA1 ARG 46 H -0.06 0.49 -0.27 -0.55 8.46 8.07 1xsdA1 ARG 46 HA -0.12 -0.02 0.45 -0.75 4.34 3.89 1xsdA1 ARG 46 HB2 -0.05 0.13 0.17 -0.04 1.90 2.11 1xsdA1 ARG 46 HB3 -0.06 -0.04 0.02 -0.04 1.80 1.69 1xsdA1 ARG 46 HG2 -0.07 -0.09 0.01 -0.04 1.67 1.48 1xsdA1 ARG 46 HG3 -0.06 0.10 0.00 -0.04 1.67 1.66 1xsdA1 ARG 46 HD2 -0.03 -0.01 -0.13 -0.04 3.22 3.00 1xsdA1 ARG 46 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1xsdA1 THR 47 H -0.06 0.53 -0.22 -0.55 8.28 7.98 1xsdA1 THR 47 HA -0.05 0.03 0.39 -0.75 4.39 4.02 1xsdA1 THR 47 HB -0.04 0.12 0.12 -0.04 4.32 4.48 1xsdA1 THR 47 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.09 1xsdA1 LEU 48 H -0.07 0.43 -0.17 -0.55 8.37 8.01 1xsdA1 LEU 48 HA -0.08 -0.01 0.36 -0.75 4.35 3.87 1xsdA1 LEU 48 HB2 -0.10 0.20 0.15 -0.04 1.64 1.86 1xsdA1 LEU 48 HB3 -0.10 -0.08 -0.01 -0.04 1.64 1.41 1xsdA1 LEU 48 HG -0.05 0.24 0.04 -0.04 1.64 1.83 1xsdA1 LEU 48 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.73 1xsdA1 LEU 48 HD23 -0.05 -0.04 -0.10 -0.04 0.89 0.67 1xsdA1 ILE 49 H -0.14 0.57 -0.14 -0.55 8.25 7.98 1xsdA1 ILE 49 HA -0.27 -0.01 0.36 -0.75 4.18 3.50 1xsdA1 ILE 49 HB -0.23 0.14 0.21 -0.04 1.89 1.97 1xsdA1 ILE 49 HG12 -0.32 -0.04 -0.02 -0.04 1.49 1.07 1xsdA1 ILE 49 HG13 -0.19 0.22 0.06 -0.04 1.21 1.26 1xsdA1 ILE 49 HG23 -0.73 -0.02 -0.11 -0.04 0.93 0.02 1xsdA1 ILE 49 HD13 -0.20 -0.04 -0.07 -0.04 0.88 0.53 1xsdA1 THR 50 H -0.11 0.83 -0.03 -0.55 8.28 8.42 1xsdA1 THR 50 HA 0.01 -0.02 0.27 -0.75 4.39 3.90 1xsdA1 THR 50 HB -0.04 0.08 0.15 -0.04 4.32 4.47 1xsdA1 THR 50 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1xsdA1 ARG 51 H -0.06 0.80 -0.13 -0.55 8.46 8.52 1xsdA1 ARG 51 HA -0.05 0.02 0.48 -0.75 4.34 4.03 1xsdA1 ARG 51 HB2 -0.07 0.08 0.17 -0.04 1.90 2.04 1xsdA1 ARG 51 HB3 -0.07 -0.07 0.00 -0.04 1.80 1.63 1xsdA1 ARG 51 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.59 1xsdA1 ARG 51 HG3 -0.04 0.02 0.03 -0.04 1.67 1.64 1xsdA1 ARG 51 HD2 -0.05 -0.01 -0.17 -0.04 3.22 2.96 1xsdA1 ARG 51 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.04 1xsdA1 LEU 52 H -0.10 0.71 -0.07 -0.55 8.37 8.35 1xsdA1 LEU 52 HA -0.11 0.02 0.42 -0.75 4.35 3.93 1xsdA1 LEU 52 HB2 -0.16 0.11 0.17 -0.04 1.64 1.72 1xsdA1 LEU 52 HB3 -0.16 -0.09 -0.05 -0.04 1.64 1.31 1xsdA1 LEU 52 HG -0.15 0.11 0.07 -0.04 1.64 1.62 1xsdA1 LEU 52 HD13 -0.23 -0.04 -0.10 -0.04 0.93 0.52 1xsdA1 LEU 52 HD23 -0.22 -0.03 0.02 -0.04 0.89 0.62 1xsdA1 TYR 53 H 0.02 0.71 -0.06 -0.55 8.29 8.41 1xsdA1 TYR 53 HA -0.04 0.05 0.37 -0.75 4.56 4.18 1xsdA1 TYR 53 HB2 -0.05 -0.08 0.01 -0.04 3.06 2.90 1xsdA1 TYR 53 HB3 -0.07 0.16 0.14 -0.04 2.98 3.17 1xsdA1 TYR 53 HD2 -0.01 0.11 0.04 -0.04 7.15 7.25 1xsdA1 TYR 53 HE2 -0.06 -0.02 0.03 -0.04 6.85 6.75 1xsdA1 LYS 54 H -0.05 0.42 -0.31 -0.55 8.42 7.93 1xsdA1 LYS 54 HA -0.30 0.08 0.54 -0.75 4.32 3.88 1xsdA1 LYS 54 HB2 -0.08 0.06 0.18 -0.04 1.87 1.99 1xsdA1 LYS 54 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.66 1xsdA1 LYS 54 HG2 -0.17 -0.02 0.02 -0.04 1.46 1.25 1xsdA1 LYS 54 HG3 -0.08 0.10 0.02 -0.04 1.46 1.46 1xsdA1 LYS 54 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.49 1xsdA1 LYS 54 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 1xsdA1 LYS 54 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.86 1xsdA1 LYS 54 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1xsdA1 LYS 55 H -0.07 0.45 -0.09 -0.55 8.42 8.16 1xsdA1 LYS 55 HA -0.06 0.07 0.62 -0.75 4.32 4.19 1xsdA1 LYS 55 HB2 -0.07 0.06 0.21 -0.04 1.87 2.02 1xsdA1 LYS 55 HB3 -0.06 -0.07 0.19 -0.04 1.79 1.81 1xsdA1 LYS 55 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.38 1xsdA1 LYS 55 HG3 -0.06 0.00 0.02 -0.04 1.46 1.38 1xsdA1 LYS 55 HD2 -0.06 -0.10 -0.04 -0.04 1.69 1.45 1xsdA1 LYS 55 HD3 -0.08 0.08 -0.15 -0.04 1.68 1.49 1xsdA1 LYS 55 HE2 -0.09 0.14 0.07 -0.04 2.99 3.08 1xsdA1 LYS 55 HE3 -0.06 -0.08 -0.02 -0.04 2.99 2.79 1xsdA1 GLU 56 H -0.08 0.19 -0.71 -0.55 8.60 7.44 1xsdA1 GLU 56 HA -0.02 0.18 0.35 -0.75 4.29 4.05 1xsdA1 GLU 56 HB2 -0.03 0.20 0.02 -0.04 2.09 2.24 1xsdA1 GLU 56 HB3 -0.01 -0.07 0.21 -0.04 1.99 2.08 1xsdA1 GLU 56 HG2 -0.10 0.05 0.04 -0.04 2.34 2.29 1xsdA1 GLU 56 HG3 -0.08 0.09 -0.30 -0.04 2.34 2.01 1xsdA1 ILE 57 H -0.04 0.43 -0.10 -0.55 8.25 8.00 1xsdA1 ILE 57 HA -0.01 0.16 0.53 -0.75 4.18 4.10 1xsdA1 ILE 57 HB -0.11 0.00 0.05 -0.04 1.89 1.79 1xsdA1 ILE 57 HG12 -0.11 0.01 -0.02 -0.04 1.49 1.33 1xsdA1 ILE 57 HG13 -0.03 -0.01 -0.05 -0.04 1.21 1.08 1xsdA1 ILE 57 HG23 -0.16 -0.04 -0.06 -0.04 0.93 0.62 1xsdA1 ILE 57 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 1xsdA1 ILE 58 H 0.04 0.24 -0.23 -0.55 8.25 7.76 1xsdA1 ILE 58 HA 0.02 0.13 0.82 -0.75 4.18 4.39 1xsdA1 ILE 58 HB 0.05 0.03 -0.04 -0.04 1.89 1.90 1xsdA1 ILE 58 HG12 -0.01 -0.11 -0.39 -0.04 1.49 0.94 1xsdA1 ILE 58 HG13 0.18 0.06 -0.25 -0.04 1.21 1.16 1xsdA1 ILE 58 HG23 -0.16 -0.04 -0.33 -0.04 0.93 0.35 1xsdA1 ILE 58 HD13 -0.22 0.00 -0.12 -0.04 0.88 0.51 1xsdA1 LYS 59 H 0.08 0.62 0.28 -0.55 8.42 8.84 1xsdA1 LYS 59 HA 0.21 0.25 1.04 -0.75 4.32 5.07 1xsdA1 LYS 59 HB2 0.08 -0.01 -0.05 -0.04 1.87 1.85 1xsdA1 LYS 59 HB3 0.11 -0.01 0.16 -0.04 1.79 2.00 1xsdA1 LYS 59 HG2 0.08 -0.03 -0.26 -0.04 1.46 1.21 1xsdA1 LYS 59 HG3 0.08 0.00 -0.07 -0.04 1.46 1.44 1xsdA1 LYS 59 HD2 0.14 0.23 -0.30 -0.04 1.69 1.71 1xsdA1 LYS 59 HD3 0.07 0.06 -0.13 -0.04 1.68 1.64 1xsdA1 LYS 59 HE2 0.08 -0.03 0.01 -0.04 2.99 3.01 1xsdA1 LYS 59 HE3 0.15 -0.04 0.09 -0.04 2.99 3.14 1xsdA1 ARG 60 H -0.03 0.28 0.24 -0.55 8.46 8.39 1xsdA1 ARG 60 HA -0.31 0.29 0.98 -0.75 4.34 4.55 1xsdA1 ARG 60 HB2 -0.72 -0.03 0.04 -0.04 1.90 1.14 1xsdA1 ARG 60 HB3 -1.25 -0.02 -0.23 -0.04 1.80 0.26 1xsdA1 ARG 60 HG2 -0.90 -0.02 -0.12 -0.04 1.67 0.59 1xsdA1 ARG 60 HG3 -0.43 0.03 -0.13 -0.04 1.67 1.09 1xsdA1 ARG 60 HD2 -1.56 -0.05 -0.14 -0.04 3.22 1.43 1xsdA1 ARG 60 HD3 -1.14 -0.03 -0.14 -0.04 3.22 1.87 1xsdA1 TYR 61 H -0.46 0.51 0.37 -0.55 8.29 8.17 1xsdA1 TYR 61 HA 0.06 0.11 0.61 -0.75 4.56 4.59 1xsdA1 TYR 61 HB2 0.02 0.05 0.11 -0.04 3.06 3.20 1xsdA1 TYR 61 HB3 0.01 0.05 -0.07 -0.04 2.98 2.93 1xsdA1 TYR 61 HD2 0.01 0.13 -0.43 -0.04 7.15 6.83 1xsdA1 TYR 61 HE2 -0.06 -0.02 -0.16 -0.04 6.85 6.58 1xsdA1 LYS 62 H 0.19 0.18 0.13 -0.55 8.42 8.36 1xsdA1 LYS 62 HA -0.09 0.15 0.68 -0.75 4.32 4.31 1xsdA1 LYS 62 HB2 -0.26 -0.05 -0.06 -0.04 1.87 1.46 1xsdA1 LYS 62 HB3 -0.04 0.05 0.01 -0.04 1.79 1.76 1xsdA1 LYS 62 HG2 -0.13 0.22 -0.34 -0.04 1.46 1.18 1xsdA1 LYS 62 HG3 -0.29 -0.07 -0.68 -0.04 1.46 0.39 1xsdA1 LYS 62 HD2 -0.34 0.26 -0.05 -0.04 1.69 1.52 1xsdA1 LYS 62 HD3 -0.86 -0.08 -0.16 -0.04 1.68 0.53 1xsdA1 LYS 62 HE2 -0.15 -0.03 -0.02 -0.04 2.99 2.75 1xsdA1 LYS 62 HE3 -0.14 -0.03 -0.04 -0.04 2.99 2.74 1xsdA1 SER 63 H 0.15 0.54 0.09 -0.55 8.46 8.69 1xsdA1 SER 63 HA 0.17 0.22 0.86 -0.75 4.49 5.00 1xsdA1 SER 63 HB2 0.17 0.05 -0.03 -0.04 3.95 4.10 1xsdA1 SER 63 HB3 0.55 -0.10 0.13 -0.04 3.93 4.48 1xsdA1 GLU 64 H 0.17 0.00 0.10 -0.55 8.60 8.33 1xsdA1 GLU 64 HA 0.03 0.21 0.69 -0.75 4.29 4.46 1xsdA1 GLU 64 HB2 0.06 -0.18 0.27 -0.04 2.09 2.20 1xsdA1 GLU 64 HB3 0.02 0.06 0.15 -0.04 1.99 2.19 1xsdA1 GLU 64 HG2 0.03 0.10 0.03 -0.04 2.34 2.46 1xsdA1 GLU 64 HG3 0.09 -0.04 0.01 -0.04 2.34 2.36 1xsdA1 ASN 65 H -0.02 0.08 0.16 -0.55 8.53 8.21 1xsdA1 ASN 65 HA -0.09 0.38 0.92 -0.75 4.76 5.21 1xsdA1 ASN 65 HB2 -0.04 -0.03 -0.04 -0.04 2.88 2.73 1xsdA1 ASN 65 HB3 -0.07 -0.03 0.05 -0.04 2.79 2.70 1xsdA1 ASN 65 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.97 1xsdA1 ASN 65 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 1xsdA1 ILE 66 H -0.03 -0.14 0.08 -0.55 8.25 7.61 1xsdA1 ILE 66 HA -0.16 0.17 0.67 -0.75 4.18 4.11 1xsdA1 ILE 66 HB -0.06 -0.05 0.10 -0.04 1.89 1.83 1xsdA1 ILE 66 HG12 -0.07 0.07 0.03 -0.04 1.49 1.48 1xsdA1 ILE 66 HG13 -0.05 -0.16 -0.00 -0.04 1.21 0.95 1xsdA1 ILE 66 HG23 -0.27 0.07 0.04 -0.04 0.93 0.73 1xsdA1 ILE 66 HD13 0.00 0.02 0.06 -0.04 0.88 0.92 1xsdA1 TYR 67 H -0.08 0.09 0.21 -0.55 8.29 7.95 1xsdA1 TYR 67 HA -0.25 0.29 0.83 -0.75 4.56 4.68 1xsdA1 TYR 67 HB2 -0.20 -0.11 0.14 -0.04 3.06 2.85 1xsdA1 TYR 67 HB3 -0.77 0.07 -0.07 -0.04 2.98 2.18 1xsdA1 TYR 67 HD2 -0.19 0.01 -0.18 -0.04 7.15 6.75 1xsdA1 TYR 67 HE2 -0.06 0.01 -0.11 -0.04 6.85 6.65 1xsdA1 PHE 68 H -0.28 0.63 0.34 -0.55 8.34 8.47 1xsdA1 PHE 68 HA -0.13 0.11 0.57 -0.75 4.62 4.42 1xsdA1 PHE 68 HB2 -0.74 0.07 0.05 -0.04 3.15 2.50 1xsdA1 PHE 68 HB3 -0.34 0.06 -0.15 -0.04 3.06 2.58 1xsdA1 PHE 68 HD2 -0.07 0.05 -0.28 -0.04 7.28 6.93 1xsdA1 PHE 68 HE2 -0.00 -0.07 -0.03 -0.04 7.38 7.24 1xsdA1 PHE 68 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1xsdA1 TYR 69 H 0.15 1.22 0.46 -0.55 8.29 9.57 1xsdA1 TYR 69 HA -0.15 0.43 1.35 -0.75 4.56 5.43 1xsdA1 TYR 69 HB2 -0.12 -0.08 -0.00 -0.04 3.06 2.81 1xsdA1 TYR 69 HB3 -0.14 0.03 0.03 -0.04 2.98 2.86 1xsdA1 TYR 69 HD2 -0.24 0.10 -0.15 -0.04 7.15 6.82 1xsdA1 TYR 69 HE2 -0.49 -0.05 -0.11 -0.04 6.85 6.15 1xsdA1 SER 70 H 0.06 0.53 0.37 -0.55 8.46 8.88 1xsdA1 SER 70 HA 0.06 0.19 0.75 -0.75 4.49 4.74 1xsdA1 SER 70 HB2 0.08 -0.05 -0.00 -0.04 3.95 3.93 1xsdA1 SER 70 HB3 0.09 0.09 0.12 -0.04 3.93 4.19 1xsdA1 SER 71 H 0.06 0.21 0.13 -0.55 8.46 8.32 1xsdA1 SER 71 HA -0.05 0.10 0.56 -0.75 4.49 4.34 1xsdA1 SER 71 HB2 -0.15 -0.04 0.10 -0.04 3.95 3.82 1xsdA1 SER 71 HB3 0.26 0.03 0.16 -0.04 3.93 4.34 1xsdA1 ASN 72 H 0.04 0.65 0.24 -0.55 8.53 8.91 1xsdA1 ASN 72 HA 0.08 0.14 0.74 -0.75 4.76 4.97 1xsdA1 ASN 72 HB2 0.07 -0.08 -0.27 -0.04 2.88 2.55 1xsdA1 ASN 72 HB3 0.05 0.09 -0.37 -0.04 2.79 2.52 1xsdA1 ASN 72 HD21 0.03 -0.09 0.06 -0.04 7.03 7.00 1xsdA1 ASN 72 HD22 0.03 0.61 0.13 -0.04 7.74 8.47 1xsdA1 ILE 73 H 0.19 0.13 -0.12 -0.55 8.25 7.90 1xsdA1 ILE 73 HA 0.11 0.14 0.66 -0.75 4.18 4.35 1xsdA1 ILE 73 HB 0.09 0.19 -0.22 -0.04 1.89 1.91 1xsdA1 ILE 73 HG12 0.17 -0.01 -0.09 -0.04 1.49 1.52 1xsdA1 ILE 73 HG13 0.10 0.05 0.09 -0.04 1.21 1.40 1xsdA1 ILE 73 HG23 0.25 -0.02 -0.07 -0.04 0.93 1.05 1xsdA1 ILE 73 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 1xsdA1 LYS 74 H 0.10 0.19 0.09 -0.55 8.42 8.25 1xsdA1 LYS 74 HA 0.08 0.15 0.64 -0.75 4.32 4.43 1xsdA1 LYS 74 HB2 0.04 -0.07 0.16 -0.04 1.87 1.95 1xsdA1 LYS 74 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.70 1xsdA1 LYS 74 HG2 0.04 0.08 0.01 -0.04 1.46 1.55 1xsdA1 LYS 74 HG3 0.05 0.05 0.07 -0.04 1.46 1.59 1xsdA1 LYS 74 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 1xsdA1 LYS 74 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1xsdA1 LYS 74 HE2 0.02 0.05 -0.01 -0.04 2.99 3.02 1xsdA1 LYS 74 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 1xsdA1 GLU 75 H -0.19 0.26 0.21 -0.55 8.60 8.34 1xsdA1 GLU 75 HA -0.71 0.07 0.32 -0.75 4.29 3.22 1xsdA1 GLU 75 HB2 -2.12 0.10 0.15 -0.04 2.09 0.18 1xsdA1 GLU 75 HB3 -0.66 -0.03 0.18 -0.04 1.99 1.45 1xsdA1 GLU 75 HG2 -0.74 -0.04 -0.19 -0.04 2.34 1.33 1xsdA1 GLU 75 HG3 -2.52 -0.01 -0.02 -0.04 2.34 -0.25 1xsdA1 ASP 76 H -0.21 0.16 -0.02 -0.55 8.40 7.79 1xsdA1 ASP 76 HA -0.14 0.06 0.27 -0.75 4.63 4.06 1xsdA1 ASP 76 HB2 -0.06 0.01 0.00 -0.04 2.71 2.61 1xsdA1 ASP 76 HB3 -0.06 0.05 0.03 -0.04 2.70 2.68 1xsdA1 ASP 77 H -0.03 0.11 -0.65 -0.55 8.40 7.28 1xsdA1 ASP 77 HA 0.01 0.12 0.58 -0.75 4.63 4.59 1xsdA1 ASP 77 HB2 0.04 0.05 0.11 -0.04 2.71 2.87 1xsdA1 ASP 77 HB3 0.04 0.03 -0.01 -0.04 2.70 2.72 1xsdA1 ILE 78 H 0.08 0.51 0.07 -0.55 8.25 8.36 1xsdA1 ILE 78 HA 0.16 0.08 0.52 -0.75 4.18 4.18 1xsdA1 ILE 78 HB 0.19 0.02 0.02 -0.04 1.89 2.08 1xsdA1 ILE 78 HG12 0.10 0.01 -0.12 -0.04 1.49 1.44 1xsdA1 ILE 78 HG13 0.39 -0.03 -0.14 -0.04 1.21 1.38 1xsdA1 ILE 78 HG23 0.41 0.05 -0.01 -0.04 0.93 1.33 1xsdA1 ILE 78 HD13 0.15 0.01 0.01 -0.04 0.88 1.00 1xsdA1 LYS 79 H 0.08 0.60 -0.08 -0.55 8.42 8.46 1xsdA1 LYS 79 HA 0.10 0.05 0.48 -0.75 4.32 4.20 1xsdA1 LYS 79 HB2 -0.08 0.07 0.05 -0.04 1.87 1.87 1xsdA1 LYS 79 HB3 -0.12 -0.01 0.01 -0.04 1.79 1.63 1xsdA1 LYS 79 HG2 0.10 -0.02 -0.03 -0.04 1.46 1.47 1xsdA1 LYS 79 HG3 0.03 0.06 -0.00 -0.04 1.46 1.50 1xsdA1 LYS 79 HD2 -0.23 -0.02 -0.10 -0.04 1.69 1.30 1xsdA1 LYS 79 HD3 -0.13 0.01 -0.05 -0.04 1.68 1.47 1xsdA1 LYS 79 HE2 0.32 -0.02 -0.05 -0.04 2.99 3.20 1xsdA1 LYS 79 HE3 -0.20 -0.03 -0.06 -0.04 2.99 2.66 1xsdA1 MET 80 H 0.02 0.42 -0.24 -0.55 8.47 8.11 1xsdA1 MET 80 HA 0.00 -0.01 0.29 -0.75 4.52 4.05 1xsdA1 MET 80 HB2 -0.01 0.16 0.19 -0.04 2.15 2.45 1xsdA1 MET 80 HB3 0.02 0.09 0.15 -0.04 2.03 2.26 1xsdA1 MET 80 HG2 0.00 0.02 0.00 -0.04 2.63 2.61 1xsdA1 MET 80 HG3 0.02 -0.03 -0.10 -0.04 2.56 2.42 1xsdA1 MET 80 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 1xsdA1 LYS 81 H 0.08 0.48 -0.22 -0.55 8.42 8.21 1xsdA1 LYS 81 HA 0.06 0.01 0.41 -0.75 4.32 4.05 1xsdA1 LYS 81 HB2 0.08 0.18 0.19 -0.04 1.87 2.28 1xsdA1 LYS 81 HB3 0.12 0.07 0.08 -0.04 1.79 2.02 1xsdA1 LYS 81 HG2 0.07 -0.06 0.09 -0.04 1.46 1.52 1xsdA1 LYS 81 HG3 0.06 0.00 0.05 -0.04 1.46 1.53 1xsdA1 LYS 81 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 1xsdA1 LYS 81 HD3 0.10 0.01 -0.04 -0.04 1.68 1.71 1xsdA1 LYS 81 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1xsdA1 LYS 81 HE3 0.06 -0.02 0.02 -0.04 2.99 3.00 1xsdA1 THR 82 H 0.13 0.43 -0.36 -0.55 8.28 7.93 1xsdA1 THR 82 HA 0.15 0.01 0.45 -0.75 4.39 4.25 1xsdA1 THR 82 HB 0.02 0.13 0.24 -0.04 4.32 4.67 1xsdA1 THR 82 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1xsdA1 ALA 83 H 0.02 0.76 0.02 -0.55 8.40 8.65 1xsdA1 ALA 83 HA 0.11 -0.03 0.38 -0.75 4.34 4.05 1xsdA1 ALA 83 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1xsdA1 LYS 84 H 0.08 0.64 -0.14 -0.55 8.42 8.44 1xsdA1 LYS 84 HA 0.08 -0.03 0.43 -0.75 4.32 4.04 1xsdA1 LYS 84 HB2 0.06 0.11 0.13 -0.04 1.87 2.12 1xsdA1 LYS 84 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 1xsdA1 LYS 84 HG2 0.04 -0.06 0.02 -0.04 1.46 1.41 1xsdA1 LYS 84 HG3 0.05 0.22 0.08 -0.04 1.46 1.76 1xsdA1 LYS 84 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.61 1xsdA1 LYS 84 HD3 0.04 0.01 -0.00 -0.04 1.68 1.68 1xsdA1 LYS 84 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1xsdA1 LYS 84 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1xsdA1 THR 85 H 0.10 0.48 -0.24 -0.55 8.28 8.07 1xsdA1 THR 85 HA 0.06 -0.01 0.34 -0.75 4.39 4.04 1xsdA1 THR 85 HB 0.12 0.27 0.28 -0.04 4.32 4.95 1xsdA1 THR 85 HG23 0.10 -0.03 -0.15 -0.04 1.22 1.10 1xsdA1 PHE 86 H 0.26 0.61 -0.07 -0.55 8.34 8.58 1xsdA1 PHE 86 HA 0.03 0.01 0.46 -0.75 4.62 4.37 1xsdA1 PHE 86 HB2 0.02 -0.02 0.07 -0.04 3.15 3.18 1xsdA1 PHE 86 HB3 0.02 0.09 0.20 -0.04 3.06 3.34 1xsdA1 PHE 86 HD2 0.04 0.03 0.00 -0.04 7.28 7.32 1xsdA1 PHE 86 HE2 0.09 -0.00 -0.07 -0.04 7.38 7.36 1xsdA1 PHE 86 HZ 0.28 0.02 -0.07 -0.04 7.32 7.51 1xsdA1 LEU 87 H 0.20 0.83 -0.01 -0.55 8.37 8.85 1xsdA1 LEU 87 HA -0.21 0.00 0.34 -0.75 4.35 3.72 1xsdA1 LEU 87 HB2 0.15 0.31 0.14 -0.04 1.64 2.20 1xsdA1 LEU 87 HB3 0.05 -0.00 0.00 -0.04 1.64 1.64 1xsdA1 LEU 87 HG 0.05 -0.01 -0.16 -0.04 1.64 1.49 1xsdA1 LEU 87 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.71 1xsdA1 LEU 87 HD23 0.12 0.01 -0.09 -0.04 0.89 0.90 1xsdA1 ASN 88 H 0.00 0.82 -0.17 -0.55 8.53 8.64 1xsdA1 ASN 88 HA -0.01 -0.24 0.52 -0.75 4.76 4.27 1xsdA1 ASN 88 HB2 0.01 0.18 0.16 -0.04 2.88 3.18 1xsdA1 ASN 88 HB3 -0.00 -0.02 -0.01 -0.04 2.79 2.72 1xsdA1 ASN 88 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.89 1xsdA1 ASN 88 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.63 1xsdA1 LYS 89 H -0.07 0.52 -0.07 -0.55 8.42 8.25 1xsdA1 LYS 89 HA -0.07 0.06 0.59 -0.75 4.32 4.14 1xsdA1 LYS 89 HB2 -0.06 0.10 0.24 -0.04 1.87 2.11 1xsdA1 LYS 89 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.69 1xsdA1 LYS 89 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 1xsdA1 LYS 89 HG3 0.01 0.09 0.07 -0.04 1.46 1.59 1xsdA1 LYS 89 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1xsdA1 LYS 89 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 1xsdA1 LYS 89 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1xsdA1 LYS 89 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1xsdA1 LEU 90 H -0.37 0.68 0.05 -0.55 8.37 8.18 1xsdA1 LEU 90 HA -0.38 0.24 0.88 -0.75 4.35 4.33 1xsdA1 LEU 90 HB2 -0.84 0.04 0.05 -0.04 1.64 0.84 1xsdA1 LEU 90 HB3 -1.27 -0.03 0.04 -0.04 1.64 0.34 1xsdA1 LEU 90 HG -0.29 0.01 0.02 -0.04 1.64 1.34 1xsdA1 LEU 90 HD13 -0.15 0.01 -0.20 -0.04 0.93 0.56 1xsdA1 LEU 90 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 1xsdA1 TYR 91 H -0.14 0.44 -0.15 -0.55 8.29 7.89 1xsdA1 TYR 91 HA -0.07 0.20 0.67 -0.75 4.56 4.60 1xsdA1 TYR 91 HB2 -0.10 -0.15 -0.04 -0.04 3.06 2.74 1xsdA1 TYR 91 HB3 -0.05 -0.06 0.07 -0.04 2.98 2.90 1xsdA1 TYR 91 HD2 -0.21 -0.02 -0.15 -0.04 7.15 6.73 1xsdA1 TYR 91 HE2 -0.12 -0.01 -0.05 -0.04 6.85 6.63 1xsdA1 GLY 92 H -0.05 0.36 -0.01 -0.55 8.43 8.19 1xsdA1 GLY 92 HA2 -0.01 0.11 0.41 -0.51 4.01 4.01 1xsdA1 GLY 92 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 1xsdA1 GLY 93 H 0.01 0.29 -0.46 -0.55 8.43 7.73 1xsdA1 GLY 93 HA2 0.03 -0.12 -0.07 -0.51 4.01 3.33 1xsdA1 GLY 93 HA3 0.02 0.02 0.18 -0.51 4.01 3.72 1xsdA1 ASP 94 H 0.05 0.17 -0.30 -0.55 8.40 7.77 1xsdA1 ASP 94 HA 0.00 0.15 0.84 -0.75 4.63 4.87 1xsdA1 ASP 94 HB2 0.02 0.32 -0.11 -0.04 2.71 2.90 1xsdA1 ASP 94 HB3 0.03 -0.01 0.17 -0.04 2.70 2.85 1xsdA1 MET 95 H -0.02 0.27 0.03 -0.55 8.47 8.21 1xsdA1 MET 95 HA -0.07 0.08 0.34 -0.75 4.52 4.12 1xsdA1 MET 95 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 1xsdA1 MET 95 HB3 -0.04 0.04 -0.08 -0.04 2.03 1.91 1xsdA1 MET 95 HG2 -0.01 0.01 -0.00 -0.04 2.63 2.59 1xsdA1 MET 95 HG3 -0.02 0.06 -0.01 -0.04 2.56 2.55 1xsdA1 MET 95 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.98 1xsdA1 LYS 96 H -0.03 0.12 -0.28 -0.55 8.42 7.68 1xsdA1 LYS 96 HA -0.03 0.09 0.41 -0.75 4.32 4.03 1xsdA1 LYS 96 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1xsdA1 LYS 96 HB3 -0.01 0.06 0.02 -0.04 1.79 1.81 1xsdA1 LYS 96 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1xsdA1 LYS 96 HG3 -0.02 -0.07 0.05 -0.04 1.46 1.38 1xsdA1 LYS 96 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1xsdA1 LYS 96 HD3 -0.01 0.04 0.01 -0.04 1.68 1.69 1xsdA1 LYS 96 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1xsdA1 LYS 96 HE3 -0.00 0.05 0.02 -0.04 2.99 3.02 1xsdA1 SER 97 H -0.02 0.12 -0.12 -0.55 8.46 7.89 1xsdA1 SER 97 HA 0.01 0.02 0.31 -0.75 4.49 4.07 1xsdA1 SER 97 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 1xsdA1 SER 97 HB3 0.05 0.17 0.13 -0.04 3.93 4.24 1xsdA1 LEU 98 H -0.24 0.31 -0.52 -0.55 8.37 7.37 1xsdA1 LEU 98 HA -0.88 0.12 0.68 -0.75 4.35 3.51 1xsdA1 LEU 98 HB2 -1.32 -0.00 -0.02 -0.04 1.64 0.25 1xsdA1 LEU 98 HB3 -0.32 0.04 0.10 -0.04 1.64 1.41 1xsdA1 LEU 98 HG -0.02 -0.03 -0.07 -0.04 1.64 1.48 1xsdA1 LEU 98 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1xsdA1 LEU 98 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.96 1xsdA1 VAL 99 H -0.09 0.73 0.15 -0.55 8.24 8.48 1xsdA1 VAL 99 HA 0.03 0.05 0.55 -0.75 4.13 4.01 1xsdA1 VAL 99 HB -0.06 0.06 0.13 -0.04 2.12 2.21 1xsdA1 VAL 99 HG13 -0.02 0.03 -0.00 -0.04 0.97 0.94 1xsdA1 VAL 99 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.87 1xsdA1 LEU 100 H -0.02 0.80 -0.07 -0.55 8.37 8.53 1xsdA1 LEU 100 HA 0.03 0.03 0.53 -0.75 4.35 4.18 1xsdA1 LEU 100 HB2 0.00 0.03 0.01 -0.04 1.64 1.65 1xsdA1 LEU 100 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 1xsdA1 LEU 100 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 1xsdA1 LEU 100 HD13 0.02 -0.02 0.07 -0.04 0.93 0.95 1xsdA1 LEU 100 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1xsdA1 ASN 101 H 0.02 0.32 -0.31 -0.55 8.53 8.01 1xsdA1 ASN 101 HA 0.04 0.01 0.42 -0.75 4.76 4.47 1xsdA1 ASN 101 HB2 0.18 0.06 0.16 -0.04 2.88 3.25 1xsdA1 ASN 101 HB3 0.07 0.06 0.19 -0.04 2.79 3.07 1xsdA1 ASN 101 HD21 0.07 -0.03 0.01 -0.04 7.03 7.05 1xsdA1 ASN 101 HD22 0.23 0.05 0.04 -0.04 7.74 8.02 1xsdA1 PHE 102 H 0.18 0.26 -0.62 -0.55 8.34 7.60 1xsdA1 PHE 102 HA 0.01 0.05 0.33 -0.75 4.62 4.27 1xsdA1 PHE 102 HB2 -0.03 0.13 0.17 -0.04 3.15 3.38 1xsdA1 PHE 102 HB3 -0.02 -0.05 -0.11 -0.04 3.06 2.84 1xsdA1 PHE 102 HD2 -0.02 0.10 -0.11 -0.04 7.28 7.21 1xsdA1 PHE 102 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 1xsdA1 PHE 102 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.22 1xsdA1 ALA 103 H 0.14 0.49 -0.02 -0.55 8.40 8.46 1xsdA1 ALA 103 HA 0.08 -0.04 0.37 -0.75 4.34 4.00 1xsdA1 ALA 103 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1xsdA1 LYS 104 H 0.03 0.51 -0.16 -0.55 8.42 8.24 1xsdA1 LYS 104 HA 0.01 -0.02 0.33 -0.75 4.32 3.88 1xsdA1 LYS 104 HB2 0.01 -0.03 0.11 -0.04 1.87 1.93 1xsdA1 LYS 104 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 1xsdA1 LYS 104 HG2 -0.01 0.06 -0.17 -0.04 1.46 1.30 1xsdA1 LYS 104 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.35 1xsdA1 LYS 104 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 1xsdA1 LYS 104 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1xsdA1 LYS 104 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1xsdA1 LYS 104 HE3 0.02 0.07 -0.08 -0.04 2.99 2.96 1xsdA1 ASN 105 H -0.04 0.46 -0.03 -0.55 8.53 8.37 1xsdA1 ASN 105 HA -0.03 -0.02 0.34 -0.75 4.76 4.30 1xsdA1 ASN 105 HB2 -0.14 0.10 0.07 -0.04 2.88 2.87 1xsdA1 ASN 105 HB3 -0.08 -0.05 0.11 -0.04 2.79 2.72 1xsdA1 ASN 105 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.94 1xsdA1 ASN 105 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 1xsdA1 GLU 106 H -0.00 0.58 -1.02 -0.55 8.60 7.61 1xsdA1 GLU 106 HA 0.02 0.05 0.43 -0.75 4.29 4.04 1xsdA1 GLU 106 HB2 -0.00 0.11 0.10 -0.04 2.09 2.26 1xsdA1 GLU 106 HB3 0.01 -0.15 0.19 -0.04 1.99 2.00 1xsdA1 GLU 106 HG2 0.01 -0.06 0.10 -0.04 2.34 2.34 1xsdA1 GLU 106 HG3 -0.00 0.36 -0.01 -0.04 2.34 2.65 1xsdA1 GLU 107 H 0.03 0.53 -0.06 -0.55 8.60 8.56 1xsdA1 GLU 107 HA 0.04 0.16 0.69 -0.75 4.29 4.42 1xsdA1 GLU 107 HB2 -0.07 0.03 -0.02 -0.04 2.09 1.99 1xsdA1 GLU 107 HB3 0.15 -0.08 0.11 -0.04 1.99 2.13 1xsdA1 GLU 107 HG2 -0.16 0.09 -0.27 -0.04 2.34 1.97 1xsdA1 GLU 107 HG3 -0.40 -0.05 -0.05 -0.04 2.34 1.80 1xsdA1 LEU 108 H 0.08 0.21 -0.28 -0.55 8.37 7.83 1xsdA1 LEU 108 HA 0.07 0.11 0.72 -0.75 4.35 4.50 1xsdA1 LEU 108 HB2 0.08 -0.01 -0.06 -0.04 1.64 1.61 1xsdA1 LEU 108 HB3 0.04 -0.05 -0.13 -0.04 1.64 1.46 1xsdA1 LEU 108 HG 0.37 -0.05 -0.52 -0.04 1.64 1.40 1xsdA1 LEU 108 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.73 1xsdA1 LEU 108 HD23 0.01 0.18 -0.01 -0.04 0.89 1.03 1xsdA1 ASN 109 H 0.02 0.15 0.11 -0.55 8.53 8.26 1xsdA1 ASN 109 HA 0.02 0.24 0.71 -0.75 4.76 4.98 1xsdA1 ASN 109 HB2 0.01 0.16 0.09 -0.04 2.88 3.10 1xsdA1 ASN 109 HB3 0.01 -0.05 0.16 -0.04 2.79 2.86 1xsdA1 ASN 109 HD21 0.00 0.05 0.05 -0.04 7.03 7.09 1xsdA1 ASN 109 HD22 0.01 0.11 0.06 -0.04 7.74 7.88 1xsdA1 ASN 110 H 0.01 0.27 0.16 -0.55 8.53 8.43 1xsdA1 ASN 110 HA 0.00 0.07 0.28 -0.75 4.76 4.36 1xsdA1 ASN 110 HB2 0.00 0.08 0.14 -0.04 2.88 3.07 1xsdA1 ASN 110 HB3 0.00 0.02 0.05 -0.04 2.79 2.81 1xsdA1 ASN 110 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 1xsdA1 ASN 110 HD22 -0.00 -0.01 -0.18 -0.04 7.74 7.51 1xsdA1 LYS 111 H 0.00 0.04 -0.54 -0.55 8.42 7.37 1xsdA1 LYS 111 HA -0.00 0.13 0.48 -0.75 4.32 4.17 1xsdA1 LYS 111 HB2 -0.00 0.04 0.07 -0.04 1.87 1.94 1xsdA1 LYS 111 HB3 -0.00 -0.05 0.10 -0.04 1.79 1.80 1xsdA1 LYS 111 HG2 -0.01 0.00 -0.20 -0.04 1.46 1.22 1xsdA1 LYS 111 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 1xsdA1 LYS 111 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1xsdA1 LYS 111 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1xsdA1 LYS 111 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1xsdA1 LYS 111 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1xsdA1 GLU 112 H -0.00 0.19 0.04 -0.55 8.60 8.29 1xsdA1 GLU 112 HA -0.02 0.06 0.45 -0.75 4.29 4.02 1xsdA1 GLU 112 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 1xsdA1 GLU 112 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 1xsdA1 GLU 112 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1xsdA1 GLU 112 HG3 -0.00 -0.11 0.12 -0.04 2.34 2.31 1xsdA1 ILE 113 H -0.00 0.50 -0.29 -0.55 8.25 7.91 1xsdA1 ILE 113 HA -0.01 0.05 0.27 -0.75 4.18 3.73 1xsdA1 ILE 113 HB 0.00 0.03 0.01 -0.04 1.89 1.89 1xsdA1 ILE 113 HG12 0.02 0.01 -0.20 -0.04 1.49 1.28 1xsdA1 ILE 113 HG13 0.01 0.09 -0.80 -0.04 1.21 0.47 1xsdA1 ILE 113 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.79 1xsdA1 ILE 113 HD13 0.01 0.04 -0.11 -0.04 0.88 0.78 1xsdA1 GLU 114 H -0.01 0.56 -0.32 -0.55 8.60 8.28 1xsdA1 GLU 114 HA -0.01 0.04 0.54 -0.75 4.29 4.11 1xsdA1 GLU 114 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 1xsdA1 GLU 114 HB3 -0.01 0.05 0.15 -0.04 1.99 2.14 1xsdA1 GLU 114 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1xsdA1 GLU 114 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.19 1xsdA1 GLU 115 H -0.02 0.60 0.02 -0.55 8.60 8.66 1xsdA1 GLU 115 HA -0.02 0.00 0.36 -0.75 4.29 3.88 1xsdA1 GLU 115 HB2 -0.03 0.05 0.12 -0.04 2.09 2.20 1xsdA1 GLU 115 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.92 1xsdA1 GLU 115 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1xsdA1 GLU 115 HG3 -0.01 0.32 0.09 -0.04 2.34 2.69 1xsdA1 LEU 116 H -0.03 0.63 -0.30 -0.55 8.37 8.12 1xsdA1 LEU 116 HA -0.04 -0.00 0.38 -0.75 4.35 3.92 1xsdA1 LEU 116 HB2 -0.05 0.17 0.12 -0.04 1.64 1.84 1xsdA1 LEU 116 HB3 -0.04 0.02 0.13 -0.04 1.64 1.71 1xsdA1 LEU 116 HG -0.06 -0.03 -0.11 -0.04 1.64 1.40 1xsdA1 LEU 116 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1xsdA1 LEU 116 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.72 1xsdA1 ARG 117 H -0.02 0.56 -0.01 -0.55 8.46 8.43 1xsdA1 ARG 117 HA -0.02 -0.06 0.29 -0.75 4.34 3.80 1xsdA1 ARG 117 HB2 -0.01 0.08 0.18 -0.04 1.90 2.11 1xsdA1 ARG 117 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 1xsdA1 ARG 117 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.67 1xsdA1 ARG 117 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1xsdA1 ARG 117 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 1xsdA1 ARG 117 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1xsdA1 ASP 118 H -0.02 0.51 -0.84 -0.55 8.40 7.50 1xsdA1 ASP 118 HA -0.01 -0.02 0.43 -0.75 4.63 4.27 1xsdA1 ASP 118 HB2 -0.01 0.11 0.13 -0.04 2.71 2.89 1xsdA1 ASP 118 HB3 -0.02 0.04 0.36 -0.04 2.70 3.04 1xsdA1 ILE 119 H -0.02 0.28 0.22 -0.55 8.25 8.18 1xsdA1 ILE 119 HA -0.02 -0.03 0.39 -0.75 4.18 3.77 1xsdA1 ILE 119 HB -0.03 -0.02 0.17 -0.04 1.89 1.97 1xsdA1 ILE 119 HG12 -0.03 0.00 -0.29 -0.04 1.49 1.14 1xsdA1 ILE 119 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.15 1xsdA1 ILE 119 HG23 -0.04 0.09 0.13 -0.04 0.93 1.08 1xsdA1 ILE 119 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.74 1xsdA1 LEU 120 H -0.03 0.69 -0.50 -0.55 8.37 7.98 1xsdA1 LEU 120 HA -0.03 -0.02 0.47 -0.75 4.35 4.01 1xsdA1 LEU 120 HB2 -0.03 -0.07 -0.07 -0.04 1.64 1.43 1xsdA1 LEU 120 HB3 -0.02 0.12 -0.08 -0.04 1.64 1.61 1xsdA1 LEU 120 HG -0.02 0.02 -0.20 -0.04 1.64 1.41 1xsdA1 LEU 120 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 1xsdA1 LEU 120 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1xsdA1 ASN 121 H -0.02 1.01 0.25 -0.55 8.53 9.23 1xsdA1 ASN 121 HA -0.01 -0.05 0.59 -0.75 4.76 4.54 1xsdA1 ASN 121 HB2 -0.01 -0.06 0.21 -0.04 2.88 2.98 1xsdA1 ASN 121 HB3 -0.01 0.20 0.38 -0.04 2.79 3.31 1xsdA1 ASN 121 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1xsdA1 ASN 121 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.74 1xsdA1 ASP 122 H -0.02 0.49 -0.33 -0.55 8.40 7.99 1xsdA1 ASP 122 HA -0.01 0.00 0.35 -0.75 4.63 4.22 1xsdA1 ASP 122 HB2 -0.01 -0.10 -0.09 -0.04 2.71 2.47 1xsdA1 ASP 122 HB3 -0.02 0.29 0.13 -0.04 2.70 3.06 1xsdA1 ILE 123 H -0.02 0.22 -0.41 -0.55 8.25 7.50 1xsdA1 ILE 123 HA -0.01 0.09 0.52 -0.75 4.18 4.02 1xsdA1 ILE 123 HB -0.02 0.08 0.11 -0.04 1.89 2.02 1xsdA1 ILE 123 HG12 -0.02 -0.08 0.01 -0.04 1.49 1.35 1xsdA1 ILE 123 HG13 -0.02 0.41 0.14 -0.04 1.21 1.71 1xsdA1 ILE 123 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.78 1xsdA1 ILE 123 HD13 -0.03 -0.06 -0.03 -0.04 0.88 0.72 1xsdA1 SER 124 H -0.01 0.32 -0.13 -0.55 8.46 8.08 1xsdA1 SER 124 HA -0.01 -0.01 0.40 -0.75 4.49 4.11 1xsdA1 SER 124 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1xsdA1 SER 124 HB3 -0.01 0.15 0.11 -0.04 3.93 4.15 1xsdA1 LYS 125 H -0.01 0.20 -0.61 -0.55 8.42 7.44 1xsdA1 LYS 125 HA -0.01 -0.09 0.44 -0.75 4.32 3.91 1xsdA1 LYS 125 HB2 -0.01 0.22 0.14 -0.04 1.87 2.17 1xsdA1 LYS 125 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1xsdA1 LYS 125 HG2 -0.01 -0.09 -0.02 -0.04 1.46 1.31 1xsdA1 LYS 125 HG3 -0.01 0.50 0.09 -0.04 1.46 2.00 1xsdA1 LYS 125 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1xsdA1 LYS 125 HD3 -0.01 -0.07 -0.10 -0.04 1.68 1.46 1xsdA1 LYS 125 HE2 -0.01 -0.11 -0.02 -0.04 2.99 2.81 1xsdA1 LYS 125 HE3 -0.01 0.08 0.04 -0.04 2.99 3.06 1xsdA1 LYS 126 H -0.01 0.04 0.12 -0.55 8.42 8.02 1xsdA1 LYS 126 HA -0.01 0.26 0.61 -0.75 4.32 4.43 1xsdA1 LYS 126 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.86 1xsdA1 LYS 126 HB3 -0.01 0.09 -0.01 -0.04 1.79 1.82 1xsdA1 LYS 126 HG2 -0.00 0.05 0.14 -0.04 1.46 1.60 1xsdA1 LYS 126 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.45 1xsdA1 LYS 126 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 1xsdA1 LYS 126 HD3 -0.00 0.04 0.03 -0.04 1.68 1.70 1xsdA1 LYS 126 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.94 1xsdA1 LYS 126 HE3 -0.00 0.05 0.05 -0.04 2.99 3.04