============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 8 0.840 28.635 -20.490 44.249 -99.200 -91.000 HIS 9 0.900 34.280 -25.714 48.849 -99.200 -91.000 TYR 25 0.840 44.544 -5.647 34.726 -99.200 -91.000 TYR 28 0.840 41.256 1.487 34.586 -99.200 -91.000 TYR 30 0.840 40.862 -5.728 25.464 -99.200 -91.000 TYR 35 0.840 38.837 7.113 25.121 -99.200 -91.000 TYR 36 0.840 49.374 4.493 22.349 -99.200 -91.000 PHE 37 1.000 46.383 1.773 19.354 -99.200 -91.000 PHE 47 1.000 45.387 -0.906 15.205 -99.200 -91.000 TYR 50 0.840 39.664 -5.384 17.887 -99.200 -91.000 PHE 51 1.000 43.094 -2.634 20.956 -99.200 -91.000 HIS 53 0.900 32.398 -4.684 20.307 -99.200 -91.000 HIS 56 0.900 31.816 0.480 25.766 -99.200 -91.000 HIS 61 0.900 33.376 -11.211 28.232 -99.200 -91.000 PHE 77 1.000 32.220 -9.927 50.664 -99.200 -91.000 TRP 89 1.040 48.269 0.726 26.084 -99.200 -91.000 TRP6 89 1.020 48.633 -1.303 27.264 -99.200 -91.000 HIS 101 0.900 51.190 -11.582 28.833 -99.200 -91.000 HIS 114 0.900 36.205 -27.327 33.619 -99.200 -91.000 HIS 124 0.900 24.531 -23.021 37.430 -99.200 -91.000 PHE 128 1.000 28.647 -18.184 34.511 -99.200 -91.000 HIS 132 0.900 26.429 -18.355 29.390 -99.200 -91.000 TYR 133 0.840 32.257 -15.895 31.464 -99.200 -91.000 HIS 147 0.900 42.539 -8.692 14.439 -99.200 -91.000 TYR 164 0.840 45.900 5.314 6.509 -99.200 -91.000 PHE 166 1.000 45.159 -5.261 11.346 -99.200 -91.000 HIS 169 0.900 41.783 -2.112 2.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ceiA1 THR 5 HA 0.01 -0.10 0.24 -0.75 4.39 3.80 2ceiA1 THR 5 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 2ceiA1 THR 5 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.18 2ceiA1 SER 6 H 0.01 0.14 0.15 -0.55 8.46 8.21 2ceiA1 SER 6 HA -0.00 0.05 0.54 -0.75 4.49 4.32 2ceiA1 SER 6 HB2 -0.00 0.18 0.23 -0.04 3.95 4.32 2ceiA1 SER 6 HB3 0.00 0.02 0.25 -0.04 3.93 4.16 2ceiA1 GLN 7 H -0.01 0.13 0.21 -0.55 8.47 8.26 2ceiA1 GLN 7 HA -0.01 0.13 0.48 -0.75 4.36 4.21 2ceiA1 GLN 7 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 2ceiA1 GLN 7 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 2ceiA1 GLN 7 HG2 -0.02 -0.09 0.11 -0.04 2.40 2.36 2ceiA1 GLN 7 HG3 -0.02 0.06 -0.23 -0.04 2.39 2.16 2ceiA1 GLN 7 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2ceiA1 GLN 7 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 2ceiA1 VAL 8 H -0.02 -0.02 -0.35 -0.55 8.24 7.29 2ceiA1 VAL 8 HA -0.03 0.17 0.74 -0.75 4.13 4.26 2ceiA1 VAL 8 HB -0.06 0.04 0.08 -0.04 2.12 2.14 2ceiA1 VAL 8 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.83 2ceiA1 VAL 8 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.60 2ceiA1 ARG 9 H -0.01 0.27 -0.27 -0.55 8.46 7.89 2ceiA1 ARG 9 HA -0.03 0.26 0.28 -0.75 4.34 4.09 2ceiA1 ARG 9 HB2 0.02 -0.08 0.18 -0.04 1.90 1.97 2ceiA1 ARG 9 HB3 0.02 0.01 0.10 -0.04 1.80 1.89 2ceiA1 ARG 9 HG2 0.10 -0.14 -0.03 -0.04 1.67 1.55 2ceiA1 ARG 9 HG3 0.14 0.15 0.02 -0.04 1.67 1.94 2ceiA1 ARG 9 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 2ceiA1 ARG 9 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.16 2ceiA1 GLN 10 H -0.00 0.26 0.20 -0.55 8.47 8.38 2ceiA1 GLN 10 HA 0.01 0.02 0.57 -0.75 4.36 4.21 2ceiA1 GLN 10 HB2 -0.01 0.19 -0.11 -0.04 2.15 2.17 2ceiA1 GLN 10 HB3 -0.03 0.02 0.06 -0.04 2.02 2.02 2ceiA1 GLN 10 HG2 0.00 -0.04 -0.17 -0.04 2.40 2.15 2ceiA1 GLN 10 HG3 0.00 -0.05 0.06 -0.04 2.39 2.37 2ceiA1 GLN 10 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 2ceiA1 GLN 10 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 2ceiA1 ASN 11 H 0.03 0.16 0.12 -0.55 8.53 8.30 2ceiA1 ASN 11 HA 0.06 0.02 0.32 -0.75 4.76 4.41 2ceiA1 ASN 11 HB2 0.04 -0.03 -0.00 -0.04 2.88 2.85 2ceiA1 ASN 11 HB3 0.05 0.10 0.16 -0.04 2.79 3.06 2ceiA1 ASN 11 HD21 0.06 0.62 0.44 -0.04 7.03 8.10 2ceiA1 ASN 11 HD22 0.07 -0.17 0.23 -0.04 7.74 7.83 2ceiA1 TYR 12 H 0.13 0.12 -0.30 -0.55 8.29 7.69 2ceiA1 TYR 12 HA 0.03 0.13 0.87 -0.75 4.56 4.83 2ceiA1 TYR 12 HB2 -0.02 0.13 -0.09 -0.04 3.06 3.04 2ceiA1 TYR 12 HB3 -0.02 -0.00 0.06 -0.04 2.98 2.98 2ceiA1 TYR 12 HD2 0.00 0.05 -0.08 -0.04 7.15 7.08 2ceiA1 TYR 12 HE2 -0.01 -0.05 -0.06 -0.04 6.85 6.68 2ceiA1 HIS 13 H 0.04 0.21 0.10 -0.55 8.41 8.22 2ceiA1 HIS 13 HA -0.07 0.12 0.46 -0.75 4.63 4.38 2ceiA1 HIS 13 HB2 -0.06 0.20 0.13 -0.04 3.26 3.50 2ceiA1 HIS 13 HB3 -0.12 -0.22 0.10 -0.04 3.20 2.92 2ceiA1 HIS 13 HD2 -0.03 0.12 0.04 -0.04 6.97 7.05 2ceiA1 HIS 13 HE1 -0.04 0.06 0.04 -0.04 7.75 7.77 2ceiA1 GLN 14 H -0.46 0.23 0.20 -0.55 8.47 7.89 2ceiA1 GLN 14 HA -0.13 0.11 0.56 -0.75 4.36 4.15 2ceiA1 GLN 14 HB2 -0.16 0.09 0.18 -0.04 2.15 2.22 2ceiA1 GLN 14 HB3 -0.11 -0.02 0.12 -0.04 2.02 1.97 2ceiA1 GLN 14 HG2 -0.02 -0.03 -0.11 -0.04 2.40 2.20 2ceiA1 GLN 14 HG3 -0.04 0.03 0.09 -0.04 2.39 2.42 2ceiA1 GLN 14 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 2ceiA1 GLN 14 HE22 -0.03 0.00 0.01 -0.04 7.69 7.63 2ceiA1 ASP 15 H 0.72 0.11 -0.19 -0.55 8.40 8.49 2ceiA1 ASP 15 HA 0.02 0.11 0.37 -0.75 4.63 4.38 2ceiA1 ASP 15 HB2 -0.11 -0.01 0.02 -0.04 2.71 2.57 2ceiA1 ASP 15 HB3 -0.05 0.05 -0.02 -0.04 2.70 2.64 2ceiA1 SER 16 H -0.04 0.08 -0.27 -0.55 8.46 7.68 2ceiA1 SER 16 HA -0.07 0.06 0.47 -0.75 4.49 4.20 2ceiA1 SER 16 HB2 -0.43 0.16 0.11 -0.04 3.95 3.74 2ceiA1 SER 16 HB3 -0.10 0.02 0.02 -0.04 3.93 3.82 2ceiA1 GLU 17 H -0.41 0.54 -0.13 -0.55 8.60 8.05 2ceiA1 GLU 17 HA -0.06 0.01 0.35 -0.75 4.29 3.83 2ceiA1 GLU 17 HB2 -0.36 0.05 0.05 -0.04 2.09 1.78 2ceiA1 GLU 17 HB3 -0.14 0.12 0.19 -0.04 1.99 2.12 2ceiA1 GLU 17 HG2 0.07 0.07 -0.18 -0.04 2.34 2.25 2ceiA1 GLU 17 HG3 0.13 -0.08 0.04 -0.04 2.34 2.39 2ceiA1 ALA 18 H -0.05 0.53 -0.18 -0.55 8.40 8.16 2ceiA1 ALA 18 HA 0.03 0.04 0.47 -0.75 4.34 4.13 2ceiA1 ALA 18 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2ceiA1 ALA 19 H -0.02 0.52 -0.16 -0.55 8.40 8.20 2ceiA1 ALA 19 HA 0.01 -0.00 0.42 -0.75 4.34 4.01 2ceiA1 ALA 19 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2ceiA1 ILE 20 H 0.02 0.67 -0.13 -0.55 8.25 8.27 2ceiA1 ILE 20 HA 0.03 -0.01 0.49 -0.75 4.18 3.93 2ceiA1 ILE 20 HB 0.10 0.13 0.13 -0.04 1.89 2.20 2ceiA1 ILE 20 HG12 0.07 0.11 0.02 -0.04 1.49 1.65 2ceiA1 ILE 20 HG13 0.15 -0.03 -0.07 -0.04 1.21 1.23 2ceiA1 ILE 20 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 2ceiA1 ILE 20 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.84 2ceiA1 ASN 21 H 0.05 0.52 -0.13 -0.55 8.53 8.43 2ceiA1 ASN 21 HA 0.06 -0.03 0.50 -0.75 4.76 4.54 2ceiA1 ASN 21 HB2 0.08 0.15 0.23 -0.04 2.88 3.29 2ceiA1 ASN 21 HB3 0.10 0.10 0.10 -0.04 2.79 3.05 2ceiA1 ASN 21 HD21 0.20 0.41 0.13 -0.04 7.03 7.73 2ceiA1 ASN 21 HD22 0.19 -0.03 0.04 -0.04 7.74 7.90 2ceiA1 ARG 22 H 0.03 0.49 -0.10 -0.55 8.46 8.33 2ceiA1 ARG 22 HA 0.03 0.03 0.55 -0.75 4.34 4.20 2ceiA1 ARG 22 HB2 0.02 0.11 0.17 -0.04 1.90 2.15 2ceiA1 ARG 22 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 2ceiA1 ARG 22 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2ceiA1 ARG 22 HG3 0.02 0.16 0.06 -0.04 1.67 1.87 2ceiA1 ARG 22 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 2ceiA1 ARG 22 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2ceiA1 GLN 23 H 0.03 0.54 -0.19 -0.55 8.47 8.31 2ceiA1 GLN 23 HA 0.03 -0.02 0.38 -0.75 4.36 4.00 2ceiA1 GLN 23 HB2 0.01 0.06 0.10 -0.04 2.15 2.28 2ceiA1 GLN 23 HB3 0.01 0.11 0.16 -0.04 2.02 2.25 2ceiA1 GLN 23 HG2 -0.10 -0.01 -0.03 -0.04 2.40 2.23 2ceiA1 GLN 23 HG3 -0.00 -0.04 -0.08 -0.04 2.39 2.23 2ceiA1 GLN 23 HE21 0.05 0.06 0.02 -0.04 6.97 7.05 2ceiA1 GLN 23 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.67 2ceiA1 ILE 24 H 0.05 0.64 -0.07 -0.55 8.25 8.32 2ceiA1 ILE 24 HA 0.08 -0.01 0.48 -0.75 4.18 3.98 2ceiA1 ILE 24 HB 0.06 0.15 0.19 -0.04 1.89 2.25 2ceiA1 ILE 24 HG12 0.06 0.01 -0.01 -0.04 1.49 1.52 2ceiA1 ILE 24 HG13 0.05 0.09 0.02 -0.04 1.21 1.33 2ceiA1 ILE 24 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.80 2ceiA1 ILE 24 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 2ceiA1 ASN 25 H 0.06 0.52 -0.18 -0.55 8.53 8.39 2ceiA1 ASN 25 HA 0.08 -0.00 0.45 -0.75 4.76 4.53 2ceiA1 ASN 25 HB2 0.05 0.03 0.17 -0.04 2.88 3.09 2ceiA1 ASN 25 HB3 0.04 0.13 0.15 -0.04 2.79 3.06 2ceiA1 ASN 25 HD21 0.06 0.41 -0.22 -0.04 7.03 7.24 2ceiA1 ASN 25 HD22 0.06 -0.08 -0.02 -0.04 7.74 7.66 2ceiA1 LEU 26 H 0.07 0.53 -0.12 -0.55 8.37 8.29 2ceiA1 LEU 26 HA 0.13 -0.01 0.50 -0.75 4.35 4.22 2ceiA1 LEU 26 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 2ceiA1 LEU 26 HB3 0.07 0.11 0.18 -0.04 1.64 1.95 2ceiA1 LEU 26 HG 0.11 -0.02 -0.12 -0.04 1.64 1.57 2ceiA1 LEU 26 HD13 0.10 -0.02 0.04 -0.04 0.93 1.01 2ceiA1 LEU 26 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2ceiA1 GLU 27 H 0.12 0.64 -0.09 -0.55 8.60 8.72 2ceiA1 GLU 27 HA 0.17 -0.01 0.52 -0.75 4.29 4.22 2ceiA1 GLU 27 HB2 0.14 0.11 0.17 -0.04 2.09 2.47 2ceiA1 GLU 27 HB3 0.19 0.03 0.05 -0.04 1.99 2.23 2ceiA1 GLU 27 HG2 0.12 0.24 0.05 -0.04 2.34 2.71 2ceiA1 GLU 27 HG3 0.21 -0.00 -0.17 -0.04 2.34 2.33 2ceiA1 LEU 28 H 0.11 0.56 -0.07 -0.55 8.37 8.42 2ceiA1 LEU 28 HA 0.07 -0.00 0.49 -0.75 4.35 4.16 2ceiA1 LEU 28 HB2 0.09 0.16 0.18 -0.04 1.64 2.03 2ceiA1 LEU 28 HB3 0.04 -0.06 0.01 -0.04 1.64 1.60 2ceiA1 LEU 28 HG 0.07 0.18 0.11 -0.04 1.64 1.96 2ceiA1 LEU 28 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 2ceiA1 LEU 28 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 2ceiA1 TYR 29 H 0.24 0.71 -0.02 -0.55 8.29 8.66 2ceiA1 TYR 29 HA 0.15 0.05 0.54 -0.75 4.56 4.54 2ceiA1 TYR 29 HB2 0.08 0.00 0.16 -0.04 3.06 3.26 2ceiA1 TYR 29 HB3 0.06 0.11 0.22 -0.04 2.98 3.34 2ceiA1 TYR 29 HD2 0.08 0.09 -0.03 -0.04 7.15 7.25 2ceiA1 TYR 29 HE2 0.05 0.09 -0.19 -0.04 6.85 6.76 2ceiA1 ALA 30 H 0.17 0.67 -0.11 -0.55 8.40 8.58 2ceiA1 ALA 30 HA -0.18 -0.05 0.48 -0.75 4.34 3.83 2ceiA1 ALA 30 HB3 0.12 0.03 0.12 -0.04 1.41 1.63 2ceiA1 SER 31 H 0.08 0.62 -0.14 -0.55 8.46 8.48 2ceiA1 SER 31 HA 0.11 -0.01 0.56 -0.75 4.49 4.39 2ceiA1 SER 31 HB2 0.04 -0.06 0.04 -0.04 3.95 3.93 2ceiA1 SER 31 HB3 0.05 0.16 0.18 -0.04 3.93 4.27 2ceiA1 TYR 32 H 0.11 0.55 -0.20 -0.55 8.29 8.20 2ceiA1 TYR 32 HA -0.01 -0.02 0.47 -0.75 4.56 4.24 2ceiA1 TYR 32 HB2 -0.02 0.10 0.16 -0.04 3.06 3.27 2ceiA1 TYR 32 HB3 -0.15 0.11 0.12 -0.04 2.98 3.02 2ceiA1 TYR 32 HD2 0.04 0.10 -0.05 -0.04 7.15 7.19 2ceiA1 TYR 32 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 2ceiA1 VAL 33 H -0.24 0.62 0.01 -0.55 8.24 8.08 2ceiA1 VAL 33 HA -0.17 -0.00 0.46 -0.75 4.13 3.67 2ceiA1 VAL 33 HB -0.49 0.14 0.21 -0.04 2.12 1.94 2ceiA1 VAL 33 HG13 -0.49 -0.03 -0.08 -0.04 0.97 0.33 2ceiA1 VAL 33 HG23 -0.64 0.04 0.05 -0.04 0.95 0.36 2ceiA1 TYR 34 H -0.10 0.60 -0.14 -0.55 8.29 8.10 2ceiA1 TYR 34 HA -0.29 -0.05 0.38 -0.75 4.56 3.85 2ceiA1 TYR 34 HB2 -0.06 0.15 0.13 -0.04 3.06 3.24 2ceiA1 TYR 34 HB3 -0.01 0.14 0.07 -0.04 2.98 3.14 2ceiA1 TYR 34 HD2 -0.08 0.02 -0.08 -0.04 7.15 6.97 2ceiA1 TYR 34 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.86 2ceiA1 LEU 35 H 0.11 0.55 -0.13 -0.55 8.37 8.36 2ceiA1 LEU 35 HA 0.16 -0.01 0.54 -0.75 4.35 4.28 2ceiA1 LEU 35 HB2 0.13 0.07 0.15 -0.04 1.64 1.95 2ceiA1 LEU 35 HB3 0.25 0.13 0.20 -0.04 1.64 2.18 2ceiA1 LEU 35 HG 0.24 -0.03 -0.17 -0.04 1.64 1.64 2ceiA1 LEU 35 HD13 0.23 -0.02 0.05 -0.04 0.93 1.15 2ceiA1 LEU 35 HD23 0.19 -0.00 -0.01 -0.04 0.89 1.03 2ceiA1 SER 36 H 0.05 0.69 -0.09 -0.55 8.46 8.57 2ceiA1 SER 36 HA 0.19 -0.01 0.43 -0.75 4.49 4.35 2ceiA1 SER 36 HB2 -0.02 0.02 0.15 -0.04 3.95 4.06 2ceiA1 SER 36 HB3 0.17 0.12 0.22 -0.04 3.93 4.39 2ceiA1 MET 37 H -0.22 0.67 -0.04 -0.55 8.47 8.34 2ceiA1 MET 37 HA -0.48 -0.06 0.38 -0.75 4.52 3.62 2ceiA1 MET 37 HB2 -0.53 0.12 0.17 -0.04 2.15 1.87 2ceiA1 MET 37 HB3 -0.85 -0.08 -0.03 -0.04 2.03 1.03 2ceiA1 MET 37 HG2 -2.18 -0.10 0.01 -0.04 2.63 0.32 2ceiA1 MET 37 HG3 -1.58 0.18 0.03 -0.04 2.56 1.15 2ceiA1 MET 37 HE3 -1.05 -0.02 -0.05 -0.04 2.10 0.94 2ceiA1 SER 38 H 0.13 0.73 -0.17 -0.55 8.46 8.61 2ceiA1 SER 38 HA 0.36 -0.04 0.39 -0.75 4.49 4.45 2ceiA1 SER 38 HB2 0.15 -0.01 -0.04 -0.04 3.95 4.01 2ceiA1 SER 38 HB3 0.07 0.14 0.17 -0.04 3.93 4.27 2ceiA1 TYR 39 H 0.28 0.55 -0.15 -0.55 8.29 8.41 2ceiA1 TYR 39 HA 0.13 -0.00 0.42 -0.75 4.56 4.35 2ceiA1 TYR 39 HB2 0.11 0.14 0.12 -0.04 3.06 3.39 2ceiA1 TYR 39 HB3 0.09 -0.05 0.05 -0.04 2.98 3.03 2ceiA1 TYR 39 HD2 0.09 0.12 0.04 -0.04 7.15 7.36 2ceiA1 TYR 39 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 2ceiA1 TYR 40 H 0.31 0.55 -0.20 -0.55 8.29 8.40 2ceiA1 TYR 40 HA 0.03 0.01 0.58 -0.75 4.56 4.43 2ceiA1 TYR 40 HB2 0.26 0.13 0.12 -0.04 3.06 3.53 2ceiA1 TYR 40 HB3 -0.11 0.21 0.17 -0.04 2.98 3.22 2ceiA1 TYR 40 HD2 -0.90 0.16 -0.05 -0.04 7.15 6.32 2ceiA1 TYR 40 HE2 -0.27 0.04 -0.16 -0.04 6.85 6.41 2ceiA1 PHE 41 H 0.22 0.58 -0.14 -0.55 8.34 8.44 2ceiA1 PHE 41 HA -0.08 -0.03 0.43 -0.75 4.62 4.19 2ceiA1 PHE 41 HB2 0.21 0.18 0.04 -0.04 3.15 3.54 2ceiA1 PHE 41 HB3 0.14 0.03 0.13 -0.04 3.06 3.32 2ceiA1 PHE 41 HD2 0.16 0.14 -0.09 -0.04 7.28 7.44 2ceiA1 PHE 41 HE2 -0.02 -0.08 -0.16 -0.04 7.38 7.08 2ceiA1 PHE 41 HZ 0.14 0.08 -0.25 -0.04 7.32 7.24 2ceiA1 ASP 42 H 0.08 0.27 -0.46 -0.55 8.40 7.74 2ceiA1 ASP 42 HA 0.06 0.02 0.57 -0.75 4.63 4.53 2ceiA1 ASP 42 HB2 -0.06 0.01 0.04 -0.04 2.71 2.66 2ceiA1 ASP 42 HB3 0.12 0.17 0.11 -0.04 2.70 3.06 2ceiA1 ARG 43 H -0.09 0.41 -0.29 -0.55 8.46 7.93 2ceiA1 ARG 43 HA -0.00 0.05 0.46 -0.75 4.34 4.10 2ceiA1 ARG 43 HB2 -0.28 0.10 0.14 -0.04 1.90 1.82 2ceiA1 ARG 43 HB3 -0.11 -0.19 0.06 -0.04 1.80 1.53 2ceiA1 ARG 43 HG2 -0.02 -0.04 0.09 -0.04 1.67 1.66 2ceiA1 ARG 43 HG3 -0.04 0.23 0.19 -0.04 1.67 2.01 2ceiA1 ARG 43 HD2 0.02 0.02 0.06 -0.04 3.22 3.28 2ceiA1 ARG 43 HD3 -0.44 0.05 0.15 -0.04 3.22 2.94 2ceiA1 ASP 44 H -0.01 0.15 0.20 -0.55 8.40 8.20 2ceiA1 ASP 44 HA 0.01 0.15 0.44 -0.75 4.63 4.47 2ceiA1 ASP 44 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 2ceiA1 ASP 44 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 2ceiA1 ASP 45 H -0.06 0.03 -0.34 -0.55 8.40 7.48 2ceiA1 ASP 45 HA -0.02 0.22 0.65 -0.75 4.63 4.72 2ceiA1 ASP 45 HB2 -0.03 0.03 0.15 -0.04 2.71 2.82 2ceiA1 ASP 45 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.64 2ceiA1 VAL 46 H -0.08 0.34 -0.51 -0.55 8.24 7.44 2ceiA1 VAL 46 HA -0.07 0.13 0.75 -0.75 4.13 4.20 2ceiA1 VAL 46 HB -0.30 0.07 0.11 -0.04 2.12 1.96 2ceiA1 VAL 46 HG13 -0.22 -0.04 -0.16 -0.04 0.97 0.51 2ceiA1 VAL 46 HG23 -0.71 -0.03 -0.20 -0.04 0.95 -0.03 2ceiA1 ALA 47 H -0.02 0.36 0.05 -0.55 8.40 8.24 2ceiA1 ALA 47 HA 0.05 0.10 0.29 -0.75 4.34 4.02 2ceiA1 ALA 47 HB3 0.04 0.03 -0.11 -0.04 1.41 1.33 2ceiA1 LEU 48 H 0.17 0.40 0.03 -0.55 8.37 8.42 2ceiA1 LEU 48 HA 0.12 0.16 0.89 -0.75 4.35 4.77 2ceiA1 LEU 48 HB2 0.23 -0.04 0.16 -0.04 1.64 1.95 2ceiA1 LEU 48 HB3 0.26 -0.13 0.13 -0.04 1.64 1.85 2ceiA1 LEU 48 HG 0.12 0.27 -0.28 -0.04 1.64 1.71 2ceiA1 LEU 48 HD13 -0.13 -0.03 -0.03 -0.04 0.93 0.70 2ceiA1 LEU 48 HD23 0.15 0.03 -0.01 -0.04 0.89 1.03 2ceiA1 LYS 49 H 0.06 0.29 -0.01 -0.55 8.42 8.20 2ceiA1 LYS 49 HA 0.07 0.10 0.17 -0.75 4.32 3.91 2ceiA1 LYS 49 HB2 -0.00 0.01 0.02 -0.04 1.87 1.86 2ceiA1 LYS 49 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 2ceiA1 LYS 49 HG2 0.03 0.03 -0.01 -0.04 1.46 1.48 2ceiA1 LYS 49 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 2ceiA1 LYS 49 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2ceiA1 LYS 49 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2ceiA1 LYS 49 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 2ceiA1 LYS 49 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 2ceiA1 ASN 50 H -0.01 0.09 -0.14 -0.55 8.53 7.92 2ceiA1 ASN 50 HA -0.07 0.16 0.76 -0.75 4.76 4.85 2ceiA1 ASN 50 HB2 -0.17 -0.06 0.01 -0.04 2.88 2.62 2ceiA1 ASN 50 HB3 -0.22 0.26 -0.13 -0.04 2.79 2.65 2ceiA1 ASN 50 HD21 -0.14 -0.03 -0.06 -0.04 7.03 6.76 2ceiA1 ASN 50 HD22 -0.18 0.11 -0.27 -0.04 7.74 7.35 2ceiA1 PHE 51 H 0.14 0.06 -0.15 -0.55 8.34 7.84 2ceiA1 PHE 51 HA -0.39 0.07 0.55 -0.75 4.62 4.10 2ceiA1 PHE 51 HB2 -0.27 0.15 0.17 -0.04 3.15 3.16 2ceiA1 PHE 51 HB3 -0.92 0.01 -0.06 -0.04 3.06 2.05 2ceiA1 PHE 51 HD2 -0.33 -0.00 0.04 -0.04 7.28 6.95 2ceiA1 PHE 51 HE2 -0.03 0.13 0.02 -0.04 7.38 7.45 2ceiA1 PHE 51 HZ -0.11 -0.01 -0.05 -0.04 7.32 7.10 2ceiA1 ALA 52 H 0.19 0.52 -0.11 -0.55 8.40 8.45 2ceiA1 ALA 52 HA 0.29 0.04 0.49 -0.75 4.34 4.40 2ceiA1 ALA 52 HB3 0.08 0.01 -0.03 -0.04 1.41 1.42 2ceiA1 LYS 53 H 0.02 0.56 -0.12 -0.55 8.42 8.32 2ceiA1 LYS 53 HA 0.01 -0.01 0.40 -0.75 4.32 3.97 2ceiA1 LYS 53 HB2 -0.04 0.10 0.21 -0.04 1.87 2.10 2ceiA1 LYS 53 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 2ceiA1 LYS 53 HG2 0.00 -0.07 0.05 -0.04 1.46 1.41 2ceiA1 LYS 53 HG3 -0.01 0.22 0.13 -0.04 1.46 1.75 2ceiA1 LYS 53 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 2ceiA1 LYS 53 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 2ceiA1 LYS 53 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2ceiA1 LYS 53 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2ceiA1 TYR 54 H -0.02 0.60 -0.17 -0.55 8.29 8.15 2ceiA1 TYR 54 HA -0.17 0.03 0.41 -0.75 4.56 4.07 2ceiA1 TYR 54 HB2 -0.40 0.13 0.19 -0.04 3.06 2.94 2ceiA1 TYR 54 HB3 -0.62 0.05 0.24 -0.04 2.98 2.61 2ceiA1 TYR 54 HD2 -0.86 0.03 -0.03 -0.04 7.15 6.25 2ceiA1 TYR 54 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.72 2ceiA1 PHE 55 H -0.01 0.61 -0.06 -0.55 8.34 8.32 2ceiA1 PHE 55 HA -0.22 -0.02 0.46 -0.75 4.62 4.09 2ceiA1 PHE 55 HB2 0.13 0.11 0.10 -0.04 3.15 3.45 2ceiA1 PHE 55 HB3 0.13 0.07 0.11 -0.04 3.06 3.32 2ceiA1 PHE 55 HD2 0.17 0.01 -0.11 -0.04 7.28 7.32 2ceiA1 PHE 55 HE2 0.20 -0.04 -0.06 -0.04 7.38 7.44 2ceiA1 PHE 55 HZ 0.22 -0.04 -0.17 -0.04 7.32 7.28 2ceiA1 LEU 56 H 0.08 0.59 -0.15 -0.55 8.37 8.34 2ceiA1 LEU 56 HA 0.00 0.01 0.51 -0.75 4.35 4.11 2ceiA1 LEU 56 HB2 -0.01 0.07 0.13 -0.04 1.64 1.78 2ceiA1 LEU 56 HB3 0.06 0.08 0.13 -0.04 1.64 1.87 2ceiA1 LEU 56 HG 0.15 -0.04 -0.06 -0.04 1.64 1.65 2ceiA1 LEU 56 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2ceiA1 LEU 56 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 2ceiA1 HIS 57 H 0.06 0.64 -0.08 -0.55 8.41 8.48 2ceiA1 HIS 57 HA 0.06 -0.01 0.48 -0.75 4.63 4.41 2ceiA1 HIS 57 HB2 -0.07 0.02 0.15 -0.04 3.26 3.32 2ceiA1 HIS 57 HB3 -0.22 0.18 0.22 -0.04 3.20 3.35 2ceiA1 HIS 57 HD2 -0.25 0.01 -0.17 -0.04 6.97 6.52 2ceiA1 HIS 57 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 2ceiA1 GLN 58 H -0.27 0.53 -0.09 -0.55 8.47 8.10 2ceiA1 GLN 58 HA -0.37 -0.00 0.45 -0.75 4.36 3.69 2ceiA1 GLN 58 HB2 -1.07 0.08 0.11 -0.04 2.15 1.23 2ceiA1 GLN 58 HB3 -1.03 -0.07 0.06 -0.04 2.02 0.95 2ceiA1 GLN 58 HG2 -0.78 0.31 0.08 -0.04 2.40 1.97 2ceiA1 GLN 58 HG3 -0.75 -0.07 0.00 -0.04 2.39 1.53 2ceiA1 GLN 58 HE21 -0.31 -0.02 -0.02 -0.04 6.97 6.58 2ceiA1 GLN 58 HE22 -1.31 0.12 0.04 -0.04 7.69 6.49 2ceiA1 SER 59 H -0.15 0.63 -0.16 -0.55 8.46 8.24 2ceiA1 SER 59 HA 0.04 -0.02 0.51 -0.75 4.49 4.26 2ceiA1 SER 59 HB2 0.05 -0.06 -0.07 -0.04 3.95 3.83 2ceiA1 SER 59 HB3 -0.18 0.12 0.19 -0.04 3.93 4.02 2ceiA1 HIS 60 H -0.21 0.63 -0.04 -0.55 8.41 8.24 2ceiA1 HIS 60 HA -0.06 -0.01 0.48 -0.75 4.63 4.29 2ceiA1 HIS 60 HB2 -0.19 0.15 0.18 -0.04 3.26 3.36 2ceiA1 HIS 60 HB3 -0.11 -0.06 0.03 -0.04 3.20 3.01 2ceiA1 HIS 60 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.91 2ceiA1 HIS 60 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 2ceiA1 GLU 61 H -0.25 0.59 -0.14 -0.55 8.60 8.25 2ceiA1 GLU 61 HA -0.20 -0.01 0.46 -0.75 4.29 3.79 2ceiA1 GLU 61 HB2 -0.41 0.08 0.13 -0.04 2.09 1.84 2ceiA1 GLU 61 HB3 -0.33 0.10 0.15 -0.04 1.99 1.87 2ceiA1 GLU 61 HG2 -0.56 -0.04 -0.14 -0.04 2.34 1.56 2ceiA1 GLU 61 HG3 -0.16 -0.04 0.07 -0.04 2.34 2.17 2ceiA1 GLU 62 H -0.19 0.69 -0.09 -0.55 8.60 8.46 2ceiA1 GLU 62 HA -0.32 -0.02 0.52 -0.75 4.29 3.72 2ceiA1 GLU 62 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 2ceiA1 GLU 62 HB3 0.07 0.09 0.08 -0.04 1.99 2.19 2ceiA1 GLU 62 HG2 -0.00 0.30 0.02 -0.04 2.34 2.62 2ceiA1 GLU 62 HG3 0.29 -0.05 -0.32 -0.04 2.34 2.22 2ceiA1 ARG 63 H -0.05 0.52 -0.16 -0.55 8.46 8.23 2ceiA1 ARG 63 HA 0.04 -0.03 0.47 -0.75 4.34 4.06 2ceiA1 ARG 63 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2ceiA1 ARG 63 HB3 0.02 0.18 0.24 -0.04 1.80 2.20 2ceiA1 ARG 63 HG2 0.05 0.00 0.01 -0.04 1.67 1.69 2ceiA1 ARG 63 HG3 0.03 -0.01 -0.23 -0.04 1.67 1.43 2ceiA1 ARG 63 HD2 0.03 -0.06 0.07 -0.04 3.22 3.21 2ceiA1 ARG 63 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2ceiA1 GLU 64 H -0.04 0.50 -0.14 -0.55 8.60 8.37 2ceiA1 GLU 64 HA 0.04 -0.01 0.49 -0.75 4.29 4.05 2ceiA1 GLU 64 HB2 -0.02 0.13 0.17 -0.04 2.09 2.33 2ceiA1 GLU 64 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 2ceiA1 GLU 64 HG2 -0.02 0.26 0.10 -0.04 2.34 2.65 2ceiA1 GLU 64 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2ceiA1 HIS 65 H 0.01 0.56 -0.11 -0.55 8.41 8.32 2ceiA1 HIS 65 HA 0.10 0.01 0.48 -0.75 4.63 4.47 2ceiA1 HIS 65 HB2 0.14 0.18 0.21 -0.04 3.26 3.75 2ceiA1 HIS 65 HB3 0.33 -0.07 0.03 -0.04 3.20 3.44 2ceiA1 HIS 65 HD2 -0.06 -0.07 -0.00 -0.04 6.97 6.79 2ceiA1 HIS 65 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 2ceiA1 ALA 66 H 0.17 0.61 -0.10 -0.55 8.40 8.53 2ceiA1 ALA 66 HA 0.16 -0.01 0.53 -0.75 4.34 4.26 2ceiA1 ALA 66 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 2ceiA1 GLU 67 H 0.10 0.60 -0.08 -0.55 8.60 8.67 2ceiA1 GLU 67 HA 0.06 -0.03 0.45 -0.75 4.29 4.02 2ceiA1 GLU 67 HB2 0.06 0.14 0.21 -0.04 2.09 2.46 2ceiA1 GLU 67 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 2ceiA1 GLU 67 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 2ceiA1 GLU 67 HG3 0.05 0.12 0.07 -0.04 2.34 2.53 2ceiA1 LYS 68 H 0.15 0.62 -0.14 -0.55 8.42 8.50 2ceiA1 LYS 68 HA 0.11 -0.00 0.48 -0.75 4.32 4.16 2ceiA1 LYS 68 HB2 0.10 0.04 0.12 -0.04 1.87 2.09 2ceiA1 LYS 68 HB3 0.26 0.13 0.15 -0.04 1.79 2.29 2ceiA1 LYS 68 HG2 0.44 -0.05 -0.15 -0.04 1.46 1.66 2ceiA1 LYS 68 HG3 0.08 -0.04 0.05 -0.04 1.46 1.51 2ceiA1 LYS 68 HD2 -0.18 0.05 -0.00 -0.04 1.69 1.51 2ceiA1 LYS 68 HD3 -0.46 -0.04 -0.01 -0.04 1.68 1.14 2ceiA1 LYS 68 HE2 -0.17 -0.03 0.01 -0.04 2.99 2.75 2ceiA1 LYS 68 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 2ceiA1 LEU 69 H 0.24 0.49 -0.19 -0.55 8.37 8.38 2ceiA1 LEU 69 HA 0.17 -0.00 0.58 -0.75 4.35 4.34 2ceiA1 LEU 69 HB2 0.12 0.17 0.18 -0.04 1.64 2.08 2ceiA1 LEU 69 HB3 0.07 -0.05 0.00 -0.04 1.64 1.62 2ceiA1 LEU 69 HG 0.22 0.02 0.01 -0.04 1.64 1.85 2ceiA1 LEU 69 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.75 2ceiA1 LEU 69 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2ceiA1 MET 70 H 0.08 0.52 -0.11 -0.55 8.47 8.41 2ceiA1 MET 70 HA 0.01 -0.02 0.46 -0.75 4.52 4.22 2ceiA1 MET 70 HB2 0.03 0.14 0.18 -0.04 2.15 2.46 2ceiA1 MET 70 HB3 0.01 -0.05 0.04 -0.04 2.03 1.98 2ceiA1 MET 70 HG2 0.02 -0.08 -0.01 -0.04 2.63 2.53 2ceiA1 MET 70 HG3 0.05 0.20 0.05 -0.04 2.56 2.82 2ceiA1 MET 70 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 2ceiA1 LYS 71 H 0.04 0.60 -0.12 -0.55 8.42 8.39 2ceiA1 LYS 71 HA -0.01 0.01 0.43 -0.75 4.32 3.99 2ceiA1 LYS 71 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 2ceiA1 LYS 71 HB3 0.05 0.14 0.21 -0.04 1.79 2.14 2ceiA1 LYS 71 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.23 2ceiA1 LYS 71 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2ceiA1 LYS 71 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2ceiA1 LYS 71 HD3 0.04 0.02 0.01 -0.04 1.68 1.70 2ceiA1 LYS 71 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2ceiA1 LYS 71 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 2ceiA1 LEU 72 H -0.04 0.56 -0.17 -0.55 8.37 8.18 2ceiA1 LEU 72 HA -0.19 -0.00 0.34 -0.75 4.35 3.74 2ceiA1 LEU 72 HB2 -0.66 0.07 0.12 -0.04 1.64 1.13 2ceiA1 LEU 72 HB3 -0.34 0.13 0.17 -0.04 1.64 1.56 2ceiA1 LEU 72 HG -1.81 -0.02 -0.03 -0.04 1.64 -0.27 2ceiA1 LEU 72 HD13 -0.25 -0.02 -0.34 -0.04 0.93 0.28 2ceiA1 LEU 72 HD23 -0.40 -0.02 -0.02 -0.04 0.89 0.41 2ceiA1 GLN 73 H -0.08 0.63 -0.21 -0.55 8.47 8.26 2ceiA1 GLN 73 HA -0.05 -0.06 0.34 -0.75 4.36 3.83 2ceiA1 GLN 73 HB2 0.01 0.08 0.05 -0.04 2.15 2.24 2ceiA1 GLN 73 HB3 -0.02 0.14 0.09 -0.04 2.02 2.19 2ceiA1 GLN 73 HG2 0.01 -0.05 -0.35 -0.04 2.40 1.96 2ceiA1 GLN 73 HG3 0.02 0.01 -0.58 -0.04 2.39 1.80 2ceiA1 GLN 73 HE21 0.10 0.36 0.10 -0.04 6.97 7.49 2ceiA1 GLN 73 HE22 0.07 -0.05 -0.15 -0.04 7.69 7.53 2ceiA1 ASN 74 H -0.06 0.52 -0.17 -0.55 8.53 8.28 2ceiA1 ASN 74 HA -0.06 0.11 0.37 -0.75 4.76 4.42 2ceiA1 ASN 74 HB2 -0.05 0.14 0.16 -0.04 2.88 3.09 2ceiA1 ASN 74 HB3 -0.05 -0.04 -0.01 -0.04 2.79 2.66 2ceiA1 ASN 74 HD21 -0.04 -0.06 -0.01 -0.04 7.03 6.89 2ceiA1 ASN 74 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.66 2ceiA1 GLN 75 H -0.11 0.59 -0.11 -0.55 8.47 8.29 2ceiA1 GLN 75 HA -0.09 -0.00 0.43 -0.75 4.36 3.94 2ceiA1 GLN 75 HB2 -0.14 0.10 0.18 -0.04 2.15 2.25 2ceiA1 GLN 75 HB3 -0.14 -0.06 -0.05 -0.04 2.02 1.73 2ceiA1 GLN 75 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.29 2ceiA1 GLN 75 HG3 -0.05 0.11 -0.01 -0.04 2.39 2.40 2ceiA1 GLN 75 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.91 2ceiA1 GLN 75 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2ceiA1 ARG 76 H -0.28 0.51 -0.25 -0.55 8.46 7.89 2ceiA1 ARG 76 HA -0.33 0.14 0.57 -0.75 4.34 3.97 2ceiA1 ARG 76 HB2 -1.02 0.05 0.08 -0.04 1.90 0.96 2ceiA1 ARG 76 HB3 -1.38 -0.10 0.09 -0.04 1.80 0.37 2ceiA1 ARG 76 HG2 -0.37 0.09 -0.04 -0.04 1.67 1.30 2ceiA1 ARG 76 HG3 -0.53 -0.11 -0.05 -0.04 1.67 0.94 2ceiA1 ARG 76 HD2 -0.41 0.13 -0.08 -0.04 3.22 2.81 2ceiA1 ARG 76 HD3 -0.62 -0.08 -0.06 -0.04 3.22 2.42 2ceiA1 GLY 77 H -0.15 0.36 -0.42 -0.55 8.43 7.67 2ceiA1 GLY 77 HA2 -0.05 0.05 0.32 -0.51 4.01 3.82 2ceiA1 GLY 77 HA3 -0.04 -0.03 0.53 -0.51 4.01 3.96 2ceiA1 GLY 78 H -0.05 0.20 -0.22 -0.55 8.43 7.81 2ceiA1 GLY 78 HA2 0.18 0.05 0.57 -0.51 4.01 4.30 2ceiA1 GLY 78 HA3 0.29 -0.05 0.24 -0.51 4.01 3.98 2ceiA1 ARG 79 H 0.09 0.14 0.07 -0.55 8.46 8.21 2ceiA1 ARG 79 HA -0.09 0.20 0.96 -0.75 4.34 4.66 2ceiA1 ARG 79 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 2ceiA1 ARG 79 HB3 -0.30 0.05 -0.05 -0.04 1.80 1.46 2ceiA1 ARG 79 HG2 0.02 0.02 -0.31 -0.04 1.67 1.35 2ceiA1 ARG 79 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.57 2ceiA1 ARG 79 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 2ceiA1 ARG 79 HD3 -0.07 0.11 0.03 -0.04 3.22 3.25 2ceiA1 ILE 80 H -0.16 0.17 0.04 -0.55 8.25 7.75 2ceiA1 ILE 80 HA -0.03 0.02 0.32 -0.75 4.18 3.74 2ceiA1 ILE 80 HB -0.13 0.00 0.10 -0.04 1.89 1.82 2ceiA1 ILE 80 HG12 -0.02 0.00 -0.00 -0.04 1.49 1.43 2ceiA1 ILE 80 HG13 -0.05 -0.03 -0.04 -0.04 1.21 1.05 2ceiA1 ILE 80 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.63 2ceiA1 ILE 80 HD13 -0.04 0.05 0.02 -0.04 0.88 0.86 2ceiA1 PHE 81 H 0.10 0.20 0.15 -0.55 8.34 8.23 2ceiA1 PHE 81 HA 0.01 0.14 0.86 -0.75 4.62 4.88 2ceiA1 PHE 81 HB2 0.01 -0.03 0.11 -0.04 3.15 3.20 2ceiA1 PHE 81 HB3 0.01 0.03 0.01 -0.04 3.06 3.06 2ceiA1 PHE 81 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 2ceiA1 PHE 81 HE2 0.00 -0.03 -0.03 -0.04 7.38 7.28 2ceiA1 PHE 81 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.23 2ceiA1 LEU 82 H 0.11 0.16 0.05 -0.55 8.37 8.14 2ceiA1 LEU 82 HA 0.07 0.10 0.63 -0.75 4.35 4.40 2ceiA1 LEU 82 HB2 0.05 -0.01 0.03 -0.04 1.64 1.67 2ceiA1 LEU 82 HB3 0.04 0.09 -0.01 -0.04 1.64 1.72 2ceiA1 LEU 82 HG 0.01 -0.06 -0.14 -0.04 1.64 1.41 2ceiA1 LEU 82 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2ceiA1 LEU 82 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 2ceiA1 GLN 83 H 0.06 0.20 0.18 -0.55 8.47 8.36 2ceiA1 GLN 83 HA 0.05 0.13 0.74 -0.75 4.36 4.53 2ceiA1 GLN 83 HB2 0.04 0.02 0.06 -0.04 2.15 2.23 2ceiA1 GLN 83 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 2ceiA1 GLN 83 HG2 0.06 0.05 -0.30 -0.04 2.40 2.17 2ceiA1 GLN 83 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.31 2ceiA1 GLN 83 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 2ceiA1 GLN 83 HE22 0.05 0.00 -0.21 -0.04 7.69 7.50 2ceiA1 ASP 84 H 0.03 0.09 0.09 -0.55 8.40 8.08 2ceiA1 ASP 84 HA 0.03 0.04 0.42 -0.75 4.63 4.38 2ceiA1 ASP 84 HB2 0.04 -0.03 -0.04 -0.04 2.71 2.64 2ceiA1 ASP 84 HB3 0.05 0.07 -0.12 -0.04 2.70 2.66 2ceiA1 ILE 85 H 0.04 0.13 0.13 -0.55 8.25 8.00 2ceiA1 ILE 85 HA 0.13 0.13 0.82 -0.75 4.18 4.51 2ceiA1 ILE 85 HB -0.06 -0.03 0.11 -0.04 1.89 1.86 2ceiA1 ILE 85 HG12 0.05 0.04 -0.04 -0.04 1.49 1.49 2ceiA1 ILE 85 HG13 0.02 -0.01 0.01 -0.04 1.21 1.18 2ceiA1 ILE 85 HG23 0.15 0.04 -0.20 -0.04 0.93 0.88 2ceiA1 ILE 85 HD13 -0.06 -0.00 -0.01 -0.04 0.88 0.76 2ceiA1 GLN 86 H 0.20 0.14 0.05 -0.55 8.47 8.32 2ceiA1 GLN 86 HA 0.16 -0.01 0.29 -0.75 4.36 4.05 2ceiA1 GLN 86 HB2 0.10 -0.05 0.06 -0.04 2.15 2.22 2ceiA1 GLN 86 HB3 0.14 0.16 -0.05 -0.04 2.02 2.22 2ceiA1 GLN 86 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 2ceiA1 GLN 86 HG3 -0.02 -0.00 -0.01 -0.04 2.39 2.31 2ceiA1 GLN 86 HE21 0.04 -0.01 -0.08 -0.04 6.97 6.88 2ceiA1 GLN 86 HE22 0.03 0.02 -0.12 -0.04 7.69 7.58 2ceiA1 LYS 87 H 0.16 0.03 0.13 -0.55 8.42 8.19 2ceiA1 LYS 87 HA -0.04 0.09 0.47 -0.75 4.32 4.09 2ceiA1 LYS 87 HB2 -0.07 0.07 0.07 -0.04 1.87 1.90 2ceiA1 LYS 87 HB3 0.08 -0.04 0.11 -0.04 1.79 1.90 2ceiA1 LYS 87 HG2 0.06 -0.11 0.06 -0.04 1.46 1.43 2ceiA1 LYS 87 HG3 0.02 0.13 -0.21 -0.04 1.46 1.36 2ceiA1 LYS 87 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 2ceiA1 LYS 87 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2ceiA1 LYS 87 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 2ceiA1 LYS 87 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2ceiA1 PRO 88 HA 0.15 0.05 0.46 -0.51 4.44 4.58 2ceiA1 PRO 88 HB2 0.10 0.15 0.00 -0.04 2.28 2.49 2ceiA1 PRO 88 HB3 0.19 -0.06 0.13 -0.04 2.02 2.24 2ceiA1 PRO 88 HG2 -0.12 0.06 0.04 -0.04 2.03 1.98 2ceiA1 PRO 88 HG3 -0.28 0.00 -0.16 -0.04 2.03 1.56 2ceiA1 PRO 88 HD2 -0.31 0.10 0.15 -0.04 3.68 3.57 2ceiA1 PRO 88 HD3 -0.84 0.13 0.16 -0.04 3.65 3.06 2ceiA1 ASP 89 H 0.17 0.09 0.12 -0.55 8.40 8.23 2ceiA1 ASP 89 HA -0.02 0.10 0.40 -0.75 4.63 4.36 2ceiA1 ASP 89 HB2 0.03 -0.05 0.07 -0.04 2.71 2.71 2ceiA1 ASP 89 HB3 -0.05 0.00 -0.01 -0.04 2.70 2.59 2ceiA1 CYS 90 H -0.44 0.05 -0.27 -0.55 8.50 7.28 2ceiA1 CYS 90 HA -0.49 0.20 0.96 -0.75 4.58 4.50 2ceiA1 CYS 90 HB2 -2.98 -0.04 -0.13 -0.04 2.97 -0.22 2ceiA1 CYS 90 HB3 -1.22 0.11 -0.10 -0.04 2.97 1.72 2ceiA1 ASP 91 H -0.42 0.07 0.14 -0.55 8.40 7.64 2ceiA1 ASP 91 HA -0.23 0.22 0.78 -0.75 4.63 4.65 2ceiA1 ASP 91 HB2 -0.17 -0.04 0.08 -0.04 2.71 2.55 2ceiA1 ASP 91 HB3 -0.10 0.01 0.04 -0.04 2.70 2.61 2ceiA1 ASP 92 H -0.45 0.06 0.13 -0.55 8.40 7.59 2ceiA1 ASP 92 HA -0.21 0.16 0.78 -0.75 4.63 4.61 2ceiA1 ASP 92 HB2 -0.08 0.05 0.01 -0.04 2.71 2.65 2ceiA1 ASP 92 HB3 -0.20 0.01 0.15 -0.04 2.70 2.62 2ceiA1 TRP 93 H -1.70 0.19 0.05 -0.55 7.97 5.96 2ceiA1 TRP 93 HA -0.36 0.25 0.70 -0.75 4.62 4.45 2ceiA1 TRP 93 HB2 -1.09 0.01 -0.03 -0.04 3.23 2.09 2ceiA1 TRP 93 HB3 -0.31 -0.03 0.08 -0.04 3.23 2.94 2ceiA1 TRP 93 HD1 -0.34 0.06 -0.17 -0.04 7.22 6.73 2ceiA1 TRP 93 HE1 -0.13 0.06 -0.37 -0.04 10.20 9.72 2ceiA1 TRP 93 HE3 -0.14 -0.02 -0.04 -0.04 7.59 7.35 2ceiA1 TRP 93 HZ2 -0.18 0.08 0.00 -0.04 7.44 7.30 2ceiA1 TRP 93 HZ3 -0.09 0.00 -0.03 -0.04 7.13 6.98 2ceiA1 TRP 93 HH2 -0.13 -0.05 0.00 -0.04 7.19 6.98 2ceiA1 GLU 94 H -0.38 0.06 -0.17 -0.55 8.60 7.56 2ceiA1 GLU 94 HA 0.03 0.05 0.26 -0.75 4.29 3.88 2ceiA1 GLU 94 HB2 0.02 0.26 -0.34 -0.04 2.09 1.99 2ceiA1 GLU 94 HB3 0.04 -0.03 -0.11 -0.04 1.99 1.85 2ceiA1 GLU 94 HG2 -0.02 0.02 -0.05 -0.04 2.34 2.24 2ceiA1 GLU 94 HG3 -0.09 0.03 -0.25 -0.04 2.34 1.98 2ceiA1 SER 95 H 0.15 0.62 0.19 -0.55 8.46 8.87 2ceiA1 SER 95 HA 0.19 0.17 0.56 -0.75 4.49 4.66 2ceiA1 SER 95 HB2 0.07 -0.03 0.17 -0.04 3.95 4.12 2ceiA1 SER 95 HB3 0.08 0.26 -0.12 -0.04 3.93 4.10 2ceiA1 GLY 96 H 0.03 0.24 0.15 -0.55 8.43 8.30 2ceiA1 GLY 96 HA2 -0.24 0.12 0.48 -0.51 4.01 3.86 2ceiA1 GLY 96 HA3 -0.65 0.11 0.33 -0.51 4.01 3.28 2ceiA1 LEU 97 H 0.04 0.10 -0.10 -0.55 8.37 7.86 2ceiA1 LEU 97 HA 0.05 0.12 0.38 -0.75 4.35 4.15 2ceiA1 LEU 97 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.58 2ceiA1 LEU 97 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 2ceiA1 LEU 97 HG 0.04 -0.01 -0.31 -0.04 1.64 1.33 2ceiA1 LEU 97 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2ceiA1 LEU 97 HD23 0.01 0.03 -0.25 -0.04 0.89 0.64 2ceiA1 ASN 98 H 0.11 0.04 -0.26 -0.55 8.53 7.86 2ceiA1 ASN 98 HA 0.09 0.06 0.34 -0.75 4.76 4.50 2ceiA1 ASN 98 HB2 0.07 -0.05 0.06 -0.04 2.88 2.93 2ceiA1 ASN 98 HB3 0.12 0.19 0.20 -0.04 2.79 3.26 2ceiA1 ASN 98 HD21 0.11 -0.05 -0.08 -0.04 7.03 6.97 2ceiA1 ASN 98 HD22 0.15 0.49 -0.07 -0.04 7.74 8.26 2ceiA1 ALA 99 H 0.25 0.48 -0.13 -0.55 8.40 8.45 2ceiA1 ALA 99 HA 0.03 0.03 0.53 -0.75 4.34 4.17 2ceiA1 ALA 99 HB3 0.24 0.02 0.09 -0.04 1.41 1.71 2ceiA1 MET 100 H 0.26 0.56 -0.12 -0.55 8.47 8.62 2ceiA1 MET 100 HA 0.36 0.01 0.44 -0.75 4.52 4.58 2ceiA1 MET 100 HB2 0.14 0.07 0.14 -0.04 2.15 2.47 2ceiA1 MET 100 HB3 0.18 0.00 0.00 -0.04 2.03 2.17 2ceiA1 MET 100 HG2 0.39 0.10 0.04 -0.04 2.63 3.11 2ceiA1 MET 100 HG3 0.07 -0.04 -0.09 -0.04 2.56 2.47 2ceiA1 MET 100 HE3 -0.66 -0.00 -0.04 -0.04 2.10 1.37 2ceiA1 GLU 101 H 0.12 0.66 -0.06 -0.55 8.60 8.77 2ceiA1 GLU 101 HA 0.10 0.01 0.50 -0.75 4.29 4.14 2ceiA1 GLU 101 HB2 0.08 0.10 0.18 -0.04 2.09 2.41 2ceiA1 GLU 101 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 2ceiA1 GLU 101 HG2 0.06 -0.03 0.03 -0.04 2.34 2.35 2ceiA1 GLU 101 HG3 0.07 0.13 0.05 -0.04 2.34 2.55 2ceiA1 CYS 102 H 0.11 0.67 -0.09 -0.55 8.50 8.64 2ceiA1 CYS 102 HA 0.14 -0.01 0.46 -0.75 4.58 4.42 2ceiA1 CYS 102 HB2 0.00 0.13 0.21 -0.04 2.97 3.28 2ceiA1 CYS 102 HB3 0.14 -0.07 0.02 -0.04 2.97 3.00 2ceiA1 ALA 103 H 0.03 0.69 -0.07 -0.55 8.40 8.52 2ceiA1 ALA 103 HA -0.09 -0.02 0.49 -0.75 4.34 3.97 2ceiA1 ALA 103 HB3 0.29 0.03 0.10 -0.04 1.41 1.79 2ceiA1 LEU 104 H 0.14 0.63 -0.13 -0.55 8.37 8.46 2ceiA1 LEU 104 HA 0.12 -0.02 0.43 -0.75 4.35 4.13 2ceiA1 LEU 104 HB2 0.11 0.03 0.07 -0.04 1.64 1.81 2ceiA1 LEU 104 HB3 0.11 0.17 0.19 -0.04 1.64 2.08 2ceiA1 LEU 104 HG 0.09 -0.02 -0.18 -0.04 1.64 1.50 2ceiA1 LEU 104 HD13 0.07 -0.03 0.07 -0.04 0.93 1.00 2ceiA1 LEU 104 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2ceiA1 HIS 105 H 0.19 0.59 -0.10 -0.55 8.41 8.54 2ceiA1 HIS 105 HA 0.05 -0.01 0.42 -0.75 4.63 4.34 2ceiA1 HIS 105 HB2 0.06 0.06 0.14 -0.04 3.26 3.48 2ceiA1 HIS 105 HB3 0.06 0.13 0.19 -0.04 3.20 3.54 2ceiA1 HIS 105 HD2 0.04 -0.01 0.03 -0.04 6.97 6.99 2ceiA1 HIS 105 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.72 2ceiA1 LEU 106 H 0.09 0.67 -0.03 -0.55 8.37 8.55 2ceiA1 LEU 106 HA -0.02 -0.03 0.48 -0.75 4.35 4.03 2ceiA1 LEU 106 HB2 -0.04 0.00 0.14 -0.04 1.64 1.71 2ceiA1 LEU 106 HB3 -0.06 0.18 0.24 -0.04 1.64 1.96 2ceiA1 LEU 106 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 2ceiA1 LEU 106 HD13 0.09 -0.02 0.04 -0.04 0.93 1.00 2ceiA1 LEU 106 HD23 -0.47 -0.01 0.04 -0.04 0.89 0.40 2ceiA1 GLU 107 H 0.07 0.68 -0.11 -0.55 8.60 8.70 2ceiA1 GLU 107 HA 0.09 -0.02 0.36 -0.75 4.29 3.97 2ceiA1 GLU 107 HB2 0.10 0.11 0.13 -0.04 2.09 2.39 2ceiA1 GLU 107 HB3 0.10 -0.05 0.01 -0.04 1.99 2.01 2ceiA1 GLU 107 HG2 0.20 0.17 0.04 -0.04 2.34 2.71 2ceiA1 GLU 107 HG3 0.18 -0.03 -0.08 -0.04 2.34 2.37 2ceiA1 LYS 108 H 0.03 0.61 -0.10 -0.55 8.42 8.40 2ceiA1 LYS 108 HA 0.02 0.00 0.64 -0.75 4.32 4.23 2ceiA1 LYS 108 HB2 -0.00 0.11 0.17 -0.04 1.87 2.11 2ceiA1 LYS 108 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 2ceiA1 LYS 108 HG2 0.04 -0.06 0.04 -0.04 1.46 1.43 2ceiA1 LYS 108 HG3 0.05 0.18 0.09 -0.04 1.46 1.73 2ceiA1 LYS 108 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 2ceiA1 LYS 108 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.68 2ceiA1 LYS 108 HE2 0.03 -0.02 0.00 -0.04 2.99 2.97 2ceiA1 LYS 108 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 2ceiA1 ASN 109 H -0.10 0.62 -0.06 -0.55 8.53 8.44 2ceiA1 ASN 109 HA -0.05 -0.01 0.59 -0.75 4.76 4.54 2ceiA1 ASN 109 HB2 -0.07 0.15 0.20 -0.04 2.88 3.11 2ceiA1 ASN 109 HB3 -0.05 -0.06 0.03 -0.04 2.79 2.67 2ceiA1 ASN 109 HD21 -0.44 -0.04 -0.03 -0.04 7.03 6.48 2ceiA1 ASN 109 HD22 -0.16 -0.02 -0.01 -0.04 7.74 7.51 2ceiA1 VAL 110 H 0.03 0.67 0.00 -0.55 8.24 8.39 2ceiA1 VAL 110 HA 0.06 -0.00 0.48 -0.75 4.13 3.91 2ceiA1 VAL 110 HB 0.10 0.09 0.14 -0.04 2.12 2.40 2ceiA1 VAL 110 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 2ceiA1 VAL 110 HG23 0.11 0.06 0.02 -0.04 0.95 1.10 2ceiA1 ASN 111 H 0.04 0.64 -0.15 -0.55 8.53 8.52 2ceiA1 ASN 111 HA 0.05 -0.03 0.45 -0.75 4.76 4.47 2ceiA1 ASN 111 HB2 0.04 0.13 0.16 -0.04 2.88 3.17 2ceiA1 ASN 111 HB3 0.03 0.10 0.17 -0.04 2.79 3.05 2ceiA1 ASN 111 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 2ceiA1 ASN 111 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 2ceiA1 GLN 112 H 0.01 0.67 -0.09 -0.55 8.47 8.51 2ceiA1 GLN 112 HA 0.02 -0.02 0.42 -0.75 4.36 4.02 2ceiA1 GLN 112 HB2 0.00 0.05 0.15 -0.04 2.15 2.32 2ceiA1 GLN 112 HB3 0.00 0.13 0.20 -0.04 2.02 2.31 2ceiA1 GLN 112 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.36 2ceiA1 GLN 112 HG3 0.01 -0.03 -0.16 -0.04 2.39 2.17 2ceiA1 GLN 112 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 2ceiA1 GLN 112 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2ceiA1 SER 113 H 0.02 0.61 -0.12 -0.55 8.46 8.42 2ceiA1 SER 113 HA 0.02 -0.02 0.47 -0.75 4.49 4.19 2ceiA1 SER 113 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2ceiA1 SER 113 HB3 0.03 0.17 0.18 -0.04 3.93 4.27 2ceiA1 LEU 114 H 0.03 0.60 -0.10 -0.55 8.37 8.36 2ceiA1 LEU 114 HA 0.02 -0.02 0.47 -0.75 4.35 4.07 2ceiA1 LEU 114 HB2 0.05 0.12 0.17 -0.04 1.64 1.94 2ceiA1 LEU 114 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.55 2ceiA1 LEU 114 HG 0.03 0.08 0.05 -0.04 1.64 1.76 2ceiA1 LEU 114 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 2ceiA1 LEU 114 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.69 2ceiA1 LEU 115 H 0.03 0.77 -0.04 -0.55 8.37 8.59 2ceiA1 LEU 115 HA 0.06 -0.02 0.55 -0.75 4.35 4.19 2ceiA1 LEU 115 HB2 0.03 0.15 0.17 -0.04 1.64 1.94 2ceiA1 LEU 115 HB3 0.03 -0.06 0.06 -0.04 1.64 1.62 2ceiA1 LEU 115 HG 0.02 0.19 0.05 -0.04 1.64 1.86 2ceiA1 LEU 115 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2ceiA1 LEU 115 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 2ceiA1 GLU 116 H 0.03 0.59 -0.10 -0.55 8.60 8.58 2ceiA1 GLU 116 HA 0.03 0.00 0.59 -0.75 4.29 4.16 2ceiA1 GLU 116 HB2 0.02 0.14 0.18 -0.04 2.09 2.39 2ceiA1 GLU 116 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 2ceiA1 GLU 116 HG2 0.01 -0.06 0.03 -0.04 2.34 2.29 2ceiA1 GLU 116 HG3 0.02 0.10 0.06 -0.04 2.34 2.49 2ceiA1 LEU 117 H 0.04 0.59 -0.09 -0.55 8.37 8.36 2ceiA1 LEU 117 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 2ceiA1 LEU 117 HB2 0.02 0.18 0.18 -0.04 1.64 1.98 2ceiA1 LEU 117 HB3 0.05 0.04 0.04 -0.04 1.64 1.72 2ceiA1 LEU 117 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 2ceiA1 LEU 117 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2ceiA1 LEU 117 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2ceiA1 HIS 118 H 0.13 0.58 -0.18 -0.55 8.41 8.40 2ceiA1 HIS 118 HA 0.03 -0.01 0.35 -0.75 4.63 4.26 2ceiA1 HIS 118 HB2 0.03 -0.00 0.10 -0.04 3.26 3.35 2ceiA1 HIS 118 HB3 0.02 0.12 0.19 -0.04 3.20 3.48 2ceiA1 HIS 118 HD2 0.03 0.03 0.09 -0.04 6.97 7.08 2ceiA1 HIS 118 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 2ceiA1 LYS 119 H 0.10 0.57 -0.13 -0.55 8.42 8.40 2ceiA1 LYS 119 HA 0.00 -0.01 0.44 -0.75 4.32 4.00 2ceiA1 LYS 119 HB2 0.07 0.06 0.15 -0.04 1.87 2.12 2ceiA1 LYS 119 HB3 0.02 0.10 0.19 -0.04 1.79 2.06 2ceiA1 LYS 119 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.27 2ceiA1 LYS 119 HG3 0.03 -0.02 0.06 -0.04 1.46 1.48 2ceiA1 LYS 119 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2ceiA1 LYS 119 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2ceiA1 LYS 119 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2ceiA1 LYS 119 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2ceiA1 LEU 120 H -0.02 0.60 -0.19 -0.55 8.37 8.20 2ceiA1 LEU 120 HA -0.06 -0.00 0.43 -0.75 4.35 3.96 2ceiA1 LEU 120 HB2 -0.03 0.08 0.12 -0.04 1.64 1.76 2ceiA1 LEU 120 HB3 -0.03 0.17 0.15 -0.04 1.64 1.88 2ceiA1 LEU 120 HG -0.08 -0.07 -0.18 -0.04 1.64 1.27 2ceiA1 LEU 120 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 2ceiA1 LEU 120 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 2ceiA1 ALA 121 H -0.09 0.54 -0.15 -0.55 8.40 8.16 2ceiA1 ALA 121 HA -0.04 -0.03 0.45 -0.75 4.34 3.96 2ceiA1 ALA 121 HB3 -0.09 0.06 0.08 -0.04 1.41 1.41 2ceiA1 THR 122 H -0.26 0.59 -0.09 -0.55 8.28 7.97 2ceiA1 THR 122 HA -0.09 -0.03 0.48 -0.75 4.39 4.00 2ceiA1 THR 122 HB -0.09 0.16 0.22 -0.04 4.32 4.58 2ceiA1 THR 122 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2ceiA1 ASP 123 H -0.07 0.71 -0.01 -0.55 8.40 8.48 2ceiA1 ASP 123 HA -0.04 0.01 0.32 -0.75 4.63 4.16 2ceiA1 ASP 123 HB2 -0.07 0.06 0.16 -0.04 2.71 2.82 2ceiA1 ASP 123 HB3 -0.06 -0.06 0.05 -0.04 2.70 2.59 2ceiA1 LYS 124 H -0.07 0.48 -0.26 -0.55 8.42 8.02 2ceiA1 LYS 124 HA -0.06 0.12 0.73 -0.75 4.32 4.36 2ceiA1 LYS 124 HB2 -0.04 0.03 0.08 -0.04 1.87 1.90 2ceiA1 LYS 124 HB3 -0.01 -0.08 0.16 -0.04 1.79 1.81 2ceiA1 LYS 124 HG2 -0.18 0.17 0.01 -0.04 1.46 1.42 2ceiA1 LYS 124 HG3 -0.31 -0.24 0.02 -0.04 1.46 0.89 2ceiA1 LYS 124 HD2 -0.27 0.02 0.01 -0.04 1.69 1.40 2ceiA1 LYS 124 HD3 -0.18 0.07 -0.38 -0.04 1.68 1.15 2ceiA1 LYS 124 HE2 -0.35 0.01 -0.04 -0.04 2.99 2.56 2ceiA1 LYS 124 HE3 -1.32 -0.16 0.00 -0.04 2.99 1.47 2ceiA1 ASN 125 H -0.02 0.49 -0.40 -0.55 8.53 8.05 2ceiA1 ASN 125 HA 0.00 0.01 0.38 -0.75 4.76 4.40 2ceiA1 ASN 125 HB2 0.02 0.08 0.08 -0.04 2.88 3.02 2ceiA1 ASN 125 HB3 0.02 -0.08 0.20 -0.04 2.79 2.89 2ceiA1 ASN 125 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2ceiA1 ASN 125 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2ceiA1 ASP 126 H 0.00 0.65 -0.02 -0.55 8.40 8.49 2ceiA1 ASP 126 HA 0.07 0.24 0.92 -0.75 4.63 5.12 2ceiA1 ASP 126 HB2 0.07 0.15 -0.01 -0.04 2.71 2.89 2ceiA1 ASP 126 HB3 0.06 -0.10 0.23 -0.04 2.70 2.85 2ceiA1 PRO 127 HA 0.05 0.06 0.42 -0.51 4.44 4.45 2ceiA1 PRO 127 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 2ceiA1 PRO 127 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 2ceiA1 PRO 127 HG2 0.07 0.02 0.07 -0.04 2.03 2.16 2ceiA1 PRO 127 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 2ceiA1 PRO 127 HD2 0.07 0.18 0.24 -0.04 3.68 4.12 2ceiA1 PRO 127 HD3 0.04 0.24 -0.20 -0.04 3.65 3.70 2ceiA1 HIS 128 H 0.16 0.22 -0.13 -0.55 8.41 8.12 2ceiA1 HIS 128 HA 0.07 0.10 0.49 -0.75 4.63 4.54 2ceiA1 HIS 128 HB2 0.03 0.06 0.10 -0.04 3.26 3.40 2ceiA1 HIS 128 HB3 0.03 0.03 0.09 -0.04 3.20 3.31 2ceiA1 HIS 128 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 2ceiA1 HIS 128 HE1 -0.13 0.01 -0.07 -0.04 7.75 7.52 2ceiA1 LEU 129 H 0.16 0.15 -0.23 -0.55 8.37 7.91 2ceiA1 LEU 129 HA 0.11 0.07 0.44 -0.75 4.35 4.22 2ceiA1 LEU 129 HB2 0.19 0.02 0.07 -0.04 1.64 1.88 2ceiA1 LEU 129 HB3 0.11 0.12 0.13 -0.04 1.64 1.96 2ceiA1 LEU 129 HG 0.11 0.00 -0.18 -0.04 1.64 1.53 2ceiA1 LEU 129 HD13 0.14 -0.01 -0.00 -0.04 0.93 1.02 2ceiA1 LEU 129 HD23 0.11 0.00 -0.01 -0.04 0.89 0.95 2ceiA1 CYS 130 H 0.06 0.53 -0.04 -0.55 8.50 8.50 2ceiA1 CYS 130 HA 0.12 0.02 0.47 -0.75 4.58 4.43 2ceiA1 CYS 130 HB2 -0.02 0.01 0.04 -0.04 2.97 2.97 2ceiA1 CYS 130 HB3 0.06 0.07 0.18 -0.04 2.97 3.23 2ceiA1 ASP 131 H 0.05 0.63 -0.21 -0.55 8.40 8.32 2ceiA1 ASP 131 HA 0.03 -0.03 0.34 -0.75 4.63 4.22 2ceiA1 ASP 131 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2ceiA1 ASP 131 HB3 -0.03 0.14 0.19 -0.04 2.70 2.96 2ceiA1 PHE 132 H 0.09 0.58 -0.08 -0.55 8.34 8.37 2ceiA1 PHE 132 HA 0.18 0.01 0.44 -0.75 4.62 4.50 2ceiA1 PHE 132 HB2 -0.18 0.06 0.12 -0.04 3.15 3.11 2ceiA1 PHE 132 HB3 -0.01 0.08 0.19 -0.04 3.06 3.29 2ceiA1 PHE 132 HD2 0.03 0.01 -0.06 -0.04 7.28 7.23 2ceiA1 PHE 132 HE2 -0.11 0.01 -0.06 -0.04 7.38 7.17 2ceiA1 PHE 132 HZ 0.16 0.01 -0.26 -0.04 7.32 7.19 2ceiA1 ILE 133 H 0.22 0.63 -0.15 -0.55 8.25 8.40 2ceiA1 ILE 133 HA 0.06 0.02 0.39 -0.75 4.18 3.89 2ceiA1 ILE 133 HB 0.18 0.11 0.17 -0.04 1.89 2.31 2ceiA1 ILE 133 HG12 0.30 0.11 0.06 -0.04 1.49 1.92 2ceiA1 ILE 133 HG13 0.14 -0.03 -0.08 -0.04 1.21 1.20 2ceiA1 ILE 133 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.88 2ceiA1 ILE 133 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 2ceiA1 GLU 134 H 0.08 0.74 0.06 -0.55 8.60 8.93 2ceiA1 GLU 134 HA -0.02 -0.07 0.50 -0.75 4.29 3.95 2ceiA1 GLU 134 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 2ceiA1 GLU 134 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.87 2ceiA1 GLU 134 HG2 -0.07 -0.06 0.05 -0.04 2.34 2.22 2ceiA1 GLU 134 HG3 0.06 0.05 0.08 -0.04 2.34 2.48 2ceiA1 THR 135 H -0.09 0.79 -0.07 -0.55 8.28 8.37 2ceiA1 THR 135 HA -0.19 0.01 0.40 -0.75 4.39 3.85 2ceiA1 THR 135 HB -0.43 0.08 0.15 -0.04 4.32 4.07 2ceiA1 THR 135 HG23 -0.53 -0.02 -0.07 -0.04 1.22 0.56 2ceiA1 HIS 136 H -0.20 0.57 -0.03 -0.55 8.41 8.20 2ceiA1 HIS 136 HA -0.29 0.17 0.69 -0.75 4.63 4.45 2ceiA1 HIS 136 HB2 -0.58 0.12 0.09 -0.04 3.26 2.85 2ceiA1 HIS 136 HB3 -0.60 -0.05 0.11 -0.04 3.20 2.62 2ceiA1 HIS 136 HD2 -0.28 0.04 0.14 -0.04 6.97 6.83 2ceiA1 HIS 136 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2ceiA1 TYR 137 H -0.05 0.29 -0.10 -0.55 8.29 7.89 2ceiA1 TYR 137 HA -0.17 0.19 0.99 -0.75 4.56 4.81 2ceiA1 TYR 137 HB2 -0.10 0.14 0.17 -0.04 3.06 3.23 2ceiA1 TYR 137 HB3 -0.07 -0.06 -0.01 -0.04 2.98 2.80 2ceiA1 TYR 137 HD2 -0.31 0.03 -0.06 -0.04 7.15 6.77 2ceiA1 TYR 137 HE2 -0.45 -0.02 -0.07 -0.04 6.85 6.27 2ceiA1 LEU 138 H 0.01 0.49 0.25 -0.55 8.37 8.57 2ceiA1 LEU 138 HA 0.02 0.05 0.26 -0.75 4.35 3.93 2ceiA1 LEU 138 HB2 -0.04 0.11 0.21 -0.04 1.64 1.88 2ceiA1 LEU 138 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 2ceiA1 LEU 138 HG 0.02 0.14 -0.21 -0.04 1.64 1.55 2ceiA1 LEU 138 HD13 -0.10 -0.00 -0.03 -0.04 0.93 0.75 2ceiA1 LEU 138 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 2ceiA1 ASN 139 H -0.06 0.30 -0.04 -0.55 8.53 8.18 2ceiA1 ASN 139 HA -0.03 0.08 0.57 -0.75 4.76 4.63 2ceiA1 ASN 139 HB2 -0.05 0.06 0.10 -0.04 2.88 2.94 2ceiA1 ASN 139 HB3 -0.06 0.09 0.02 -0.04 2.79 2.79 2ceiA1 ASN 139 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.93 2ceiA1 ASN 139 HD22 -0.05 0.06 -0.06 -0.04 7.74 7.64 2ceiA1 GLU 140 H -0.09 0.16 -0.36 -0.55 8.60 7.77 2ceiA1 GLU 140 HA -0.03 0.04 0.46 -0.75 4.29 4.00 2ceiA1 GLU 140 HB2 -0.18 0.08 0.01 -0.04 2.09 1.96 2ceiA1 GLU 140 HB3 -0.13 0.06 0.00 -0.04 1.99 1.89 2ceiA1 GLU 140 HG2 -0.13 0.09 0.04 -0.04 2.34 2.29 2ceiA1 GLU 140 HG3 0.02 -0.04 0.02 -0.04 2.34 2.29 2ceiA1 GLN 141 H -0.01 0.50 -0.26 -0.55 8.47 8.16 2ceiA1 GLN 141 HA 0.05 0.01 0.39 -0.75 4.36 4.06 2ceiA1 GLN 141 HB2 0.03 0.17 0.20 -0.04 2.15 2.51 2ceiA1 GLN 141 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.94 2ceiA1 GLN 141 HG2 0.08 0.16 0.01 -0.04 2.40 2.61 2ceiA1 GLN 141 HG3 0.07 -0.07 -0.03 -0.04 2.39 2.32 2ceiA1 GLN 141 HE21 0.11 -0.06 0.08 -0.04 6.97 7.05 2ceiA1 GLN 141 HE22 0.07 0.09 0.08 -0.04 7.69 7.89 2ceiA1 VAL 142 H -0.00 0.49 -0.04 -0.55 8.24 8.14 2ceiA1 VAL 142 HA 0.01 -0.00 0.43 -0.75 4.13 3.81 2ceiA1 VAL 142 HB -0.01 0.06 0.21 -0.04 2.12 2.33 2ceiA1 VAL 142 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2ceiA1 VAL 142 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 2ceiA1 LYS 143 H -0.01 0.69 -0.15 -0.55 8.42 8.40 2ceiA1 LYS 143 HA -0.01 -0.01 0.46 -0.75 4.32 4.01 2ceiA1 LYS 143 HB2 -0.00 0.12 0.18 -0.04 1.87 2.12 2ceiA1 LYS 143 HB3 -0.00 -0.04 0.00 -0.04 1.79 1.70 2ceiA1 LYS 143 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 2ceiA1 LYS 143 HG3 -0.02 0.11 0.07 -0.04 1.46 1.57 2ceiA1 LYS 143 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2ceiA1 LYS 143 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2ceiA1 LYS 143 HE2 -0.03 -0.05 -0.23 -0.04 2.99 2.62 2ceiA1 LYS 143 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 2ceiA1 ALA 144 H 0.03 0.65 -0.11 -0.55 8.40 8.41 2ceiA1 ALA 144 HA 0.04 -0.01 0.44 -0.75 4.34 4.06 2ceiA1 ALA 144 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 2ceiA1 ILE 145 H 0.04 0.66 -0.10 -0.55 8.25 8.30 2ceiA1 ILE 145 HA 0.06 -0.02 0.41 -0.75 4.18 3.87 2ceiA1 ILE 145 HB 0.03 0.11 0.16 -0.04 1.89 2.14 2ceiA1 ILE 145 HG12 0.06 -0.05 -0.05 -0.04 1.49 1.40 2ceiA1 ILE 145 HG13 0.06 0.04 0.02 -0.04 1.21 1.29 2ceiA1 ILE 145 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2ceiA1 ILE 145 HD13 0.03 0.00 -0.14 -0.04 0.88 0.74 2ceiA1 LYS 146 H 0.01 0.60 -0.12 -0.55 8.42 8.35 2ceiA1 LYS 146 HA -0.00 -0.02 0.41 -0.75 4.32 3.96 2ceiA1 LYS 146 HB2 -0.00 0.03 0.13 -0.04 1.87 1.98 2ceiA1 LYS 146 HB3 -0.01 0.13 0.19 -0.04 1.79 2.05 2ceiA1 LYS 146 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.39 2ceiA1 LYS 146 HG3 -0.02 -0.01 -0.18 -0.04 1.46 1.20 2ceiA1 LYS 146 HD2 -0.01 -0.07 0.08 -0.04 1.69 1.66 2ceiA1 LYS 146 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 2ceiA1 LYS 146 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2ceiA1 LYS 146 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2ceiA1 GLU 147 H -0.03 0.67 -0.10 -0.55 8.60 8.60 2ceiA1 GLU 147 HA -0.17 -0.00 0.43 -0.75 4.29 3.79 2ceiA1 GLU 147 HB2 -0.06 0.04 0.12 -0.04 2.09 2.15 2ceiA1 GLU 147 HB3 -0.04 0.11 0.18 -0.04 1.99 2.20 2ceiA1 GLU 147 HG2 -0.36 -0.04 -0.22 -0.04 2.34 1.68 2ceiA1 GLU 147 HG3 -0.35 -0.05 0.03 -0.04 2.34 1.93 2ceiA1 LEU 148 H -0.02 0.67 -0.08 -0.55 8.37 8.40 2ceiA1 LEU 148 HA 0.01 -0.02 0.47 -0.75 4.35 4.05 2ceiA1 LEU 148 HB2 0.08 0.12 0.16 -0.04 1.64 1.96 2ceiA1 LEU 148 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 2ceiA1 LEU 148 HG 0.16 0.08 0.04 -0.04 1.64 1.88 2ceiA1 LEU 148 HD13 0.21 -0.03 -0.27 -0.04 0.93 0.80 2ceiA1 LEU 148 HD23 0.39 -0.01 0.01 -0.04 0.89 1.24 2ceiA1 GLY 149 H 0.00 0.64 -0.11 -0.55 8.43 8.42 2ceiA1 GLY 149 HA2 0.03 -0.04 0.43 -0.51 4.01 3.93 2ceiA1 GLY 149 HA3 0.02 0.09 0.33 -0.51 4.01 3.94 2ceiA1 ASP 150 H -0.05 0.64 -0.14 -0.55 8.40 8.30 2ceiA1 ASP 150 HA 0.02 -0.02 0.37 -0.75 4.63 4.24 2ceiA1 ASP 150 HB2 -0.12 0.21 0.22 -0.04 2.71 2.98 2ceiA1 ASP 150 HB3 0.04 -0.07 0.02 -0.04 2.70 2.64 2ceiA1 HIS 151 H -0.05 0.56 -0.18 -0.55 8.41 8.19 2ceiA1 HIS 151 HA 0.13 -0.01 0.38 -0.75 4.63 4.37 2ceiA1 HIS 151 HB2 0.02 0.15 0.19 -0.04 3.26 3.58 2ceiA1 HIS 151 HB3 -0.06 -0.11 -0.00 -0.04 3.20 2.99 2ceiA1 HIS 151 HD2 -0.24 -0.05 -0.06 -0.04 6.97 6.58 2ceiA1 HIS 151 HE1 -0.12 0.02 -0.04 -0.04 7.75 7.57 2ceiA1 VAL 152 H 0.08 0.67 -0.07 -0.55 8.24 8.36 2ceiA1 VAL 152 HA -0.01 -0.08 0.42 -0.75 4.13 3.70 2ceiA1 VAL 152 HB 0.04 0.15 0.18 -0.04 2.12 2.44 2ceiA1 VAL 152 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 2ceiA1 VAL 152 HG23 0.08 0.03 -0.09 -0.04 0.95 0.93 2ceiA1 THR 153 H 0.03 0.66 -0.13 -0.55 8.28 8.29 2ceiA1 THR 153 HA 0.01 -0.02 0.36 -0.75 4.39 3.99 2ceiA1 THR 153 HB 0.03 0.14 0.18 -0.04 4.32 4.63 2ceiA1 THR 153 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 2ceiA1 ASN 154 H 0.04 0.64 -0.07 -0.55 8.53 8.60 2ceiA1 ASN 154 HA 0.04 0.01 0.47 -0.75 4.76 4.54 2ceiA1 ASN 154 HB2 0.18 0.11 0.18 -0.04 2.88 3.31 2ceiA1 ASN 154 HB3 0.22 -0.06 0.01 -0.04 2.79 2.92 2ceiA1 ASN 154 HD21 0.09 -0.06 0.00 -0.04 7.03 7.03 2ceiA1 ASN 154 HD22 0.17 0.25 -0.02 -0.04 7.74 8.11 2ceiA1 LEU 155 H -0.21 0.65 -0.14 -0.55 8.37 8.12 2ceiA1 LEU 155 HA -0.17 -0.03 0.30 -0.75 4.35 3.69 2ceiA1 LEU 155 HB2 -0.21 0.21 0.18 -0.04 1.64 1.77 2ceiA1 LEU 155 HB3 -0.14 -0.17 -0.02 -0.04 1.64 1.27 2ceiA1 LEU 155 HG -1.46 0.08 0.01 -0.04 1.64 0.22 2ceiA1 LEU 155 HD13 -0.26 -0.03 -0.21 -0.04 0.93 0.40 2ceiA1 LEU 155 HD23 -0.18 -0.04 -0.06 -0.04 0.89 0.56 2ceiA1 ARG 156 H -0.04 0.69 -0.03 -0.55 8.46 8.53 2ceiA1 ARG 156 HA -0.00 0.12 0.54 -0.75 4.34 4.24 2ceiA1 ARG 156 HB2 -0.00 0.11 0.19 -0.04 1.90 2.16 2ceiA1 ARG 156 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2ceiA1 ARG 156 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 2ceiA1 ARG 156 HG3 -0.00 0.05 0.07 -0.04 1.67 1.75 2ceiA1 ARG 156 HD2 0.01 0.02 -0.10 -0.04 3.22 3.10 2ceiA1 ARG 156 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 2ceiA1 LYS 157 H 0.00 0.71 -0.03 -0.55 8.42 8.54 2ceiA1 LYS 157 HA 0.01 -0.00 0.36 -0.75 4.32 3.94 2ceiA1 LYS 157 HB2 0.02 0.08 0.15 -0.04 1.87 2.08 2ceiA1 LYS 157 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 2ceiA1 LYS 157 HG2 0.01 -0.07 0.04 -0.04 1.46 1.41 2ceiA1 LYS 157 HG3 0.01 0.23 0.10 -0.04 1.46 1.76 2ceiA1 LYS 157 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.61 2ceiA1 LYS 157 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2ceiA1 LYS 157 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2ceiA1 LYS 157 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2ceiA1 MET 158 H 0.01 0.45 -0.31 -0.55 8.47 8.08 2ceiA1 MET 158 HA 0.03 0.07 0.52 -0.75 4.52 4.38 2ceiA1 MET 158 HB2 0.03 0.02 0.10 -0.04 2.15 2.27 2ceiA1 MET 158 HB3 0.06 -0.15 0.10 -0.04 2.03 2.01 2ceiA1 MET 158 HG2 0.07 -0.04 0.02 -0.04 2.63 2.63 2ceiA1 MET 158 HG3 0.06 0.15 0.03 -0.04 2.56 2.75 2ceiA1 MET 158 HE3 0.16 -0.04 -0.01 -0.04 2.10 2.17 2ceiA1 GLY 159 H 0.01 0.50 -0.29 -0.55 8.43 8.10 2ceiA1 GLY 159 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 2ceiA1 GLY 159 HA3 0.02 0.05 0.76 -0.51 4.01 4.33 2ceiA1 ALA 160 H 0.01 0.60 0.16 -0.55 8.40 8.62 2ceiA1 ALA 160 HA 0.02 -0.03 0.49 -0.75 4.34 4.07 2ceiA1 ALA 160 HB3 -0.00 -0.04 0.00 -0.04 1.41 1.33 2ceiA1 PRO 161 HA 0.03 -0.02 0.34 -0.51 4.44 4.28 2ceiA1 PRO 161 HB2 0.04 0.09 -0.00 -0.04 2.28 2.37 2ceiA1 PRO 161 HB3 0.04 -0.15 0.06 -0.04 2.02 1.93 2ceiA1 PRO 161 HG2 0.02 0.09 -0.02 -0.04 2.03 2.08 2ceiA1 PRO 161 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 2ceiA1 PRO 161 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 2ceiA1 PRO 161 HD3 0.02 0.14 0.31 -0.04 3.65 4.08 2ceiA1 GLU 162 H 0.02 0.27 -0.01 -0.55 8.60 8.33 2ceiA1 GLU 162 HA 0.02 0.08 0.48 -0.75 4.29 4.12 2ceiA1 GLU 162 HB2 0.02 0.11 0.11 -0.04 2.09 2.28 2ceiA1 GLU 162 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 2ceiA1 GLU 162 HG2 0.02 -0.02 0.05 -0.04 2.34 2.34 2ceiA1 GLU 162 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2ceiA1 SER 163 H 0.03 0.51 -0.11 -0.55 8.46 8.35 2ceiA1 SER 163 HA 0.03 0.12 0.84 -0.75 4.49 4.73 2ceiA1 SER 163 HB2 0.03 0.12 0.09 -0.04 3.95 4.14 2ceiA1 SER 163 HB3 0.04 0.07 -0.10 -0.04 3.93 3.89 2ceiA1 GLY 164 H 0.03 0.36 0.18 -0.55 8.43 8.46 2ceiA1 GLY 164 HA2 0.07 0.06 0.60 -0.51 4.01 4.22 2ceiA1 GLY 164 HA3 0.05 0.14 0.34 -0.51 4.01 4.03 2ceiA1 LEU 165 H 0.04 0.14 -0.06 -0.55 8.37 7.94 2ceiA1 LEU 165 HA 0.08 0.10 0.51 -0.75 4.35 4.28 2ceiA1 LEU 165 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2ceiA1 LEU 165 HB3 0.05 0.01 0.03 -0.04 1.64 1.70 2ceiA1 LEU 165 HG 0.09 0.01 -0.18 -0.04 1.64 1.52 2ceiA1 LEU 165 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 2ceiA1 LEU 165 HD23 0.03 0.02 -0.00 -0.04 0.89 0.90 2ceiA1 ALA 166 H 0.08 0.11 -0.38 -0.55 8.40 7.66 2ceiA1 ALA 166 HA 0.12 0.09 0.36 -0.75 4.34 4.15 2ceiA1 ALA 166 HB3 0.06 0.11 -0.08 -0.04 1.41 1.46 2ceiA1 GLU 167 H 0.11 0.37 -0.17 -0.55 8.60 8.36 2ceiA1 GLU 167 HA 0.21 -0.00 0.35 -0.75 4.29 4.09 2ceiA1 GLU 167 HB2 0.09 0.16 0.17 -0.04 2.09 2.47 2ceiA1 GLU 167 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 2ceiA1 GLU 167 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 2ceiA1 GLU 167 HG3 0.05 0.25 0.10 -0.04 2.34 2.70 2ceiA1 TYR 168 H 0.25 0.63 -0.12 -0.55 8.29 8.49 2ceiA1 TYR 168 HA 0.11 -0.00 0.50 -0.75 4.56 4.41 2ceiA1 TYR 168 HB2 0.06 0.06 0.14 -0.04 3.06 3.27 2ceiA1 TYR 168 HB3 0.06 0.08 0.20 -0.04 2.98 3.29 2ceiA1 TYR 168 HD2 0.04 0.04 -0.06 -0.04 7.15 7.14 2ceiA1 TYR 168 HE2 0.01 0.01 -0.01 -0.04 6.85 6.83 2ceiA1 LEU 169 H 0.27 0.64 -0.10 -0.55 8.37 8.63 2ceiA1 LEU 169 HA 0.07 0.02 0.47 -0.75 4.35 4.16 2ceiA1 LEU 169 HB2 0.18 0.09 0.14 -0.04 1.64 2.02 2ceiA1 LEU 169 HB3 0.21 -0.04 0.06 -0.04 1.64 1.83 2ceiA1 LEU 169 HG 0.32 0.08 0.09 -0.04 1.64 2.09 2ceiA1 LEU 169 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 2ceiA1 LEU 169 HD23 0.27 -0.01 0.01 -0.04 0.89 1.12 2ceiA1 PHE 170 H 0.27 0.61 -0.14 -0.55 8.34 8.52 2ceiA1 PHE 170 HA -0.03 0.03 0.42 -0.75 4.62 4.28 2ceiA1 PHE 170 HB2 0.03 0.08 0.07 -0.04 3.15 3.29 2ceiA1 PHE 170 HB3 0.09 0.05 0.13 -0.04 3.06 3.29 2ceiA1 PHE 170 HD2 -0.24 0.02 -0.14 -0.04 7.28 6.88 2ceiA1 PHE 170 HE2 -0.52 0.02 -0.04 -0.04 7.38 6.79 2ceiA1 PHE 170 HZ -0.75 0.01 -0.01 -0.04 7.32 6.53 2ceiA1 ASP 171 H 0.19 0.65 -0.09 -0.55 8.40 8.60 2ceiA1 ASP 171 HA -0.31 -0.05 0.45 -0.75 4.63 3.97 2ceiA1 ASP 171 HB2 0.38 -0.01 0.16 -0.04 2.71 3.19 2ceiA1 ASP 171 HB3 -0.06 0.32 0.24 -0.04 2.70 3.16 2ceiA1 LYS 172 H -0.24 0.41 -0.28 -0.55 8.42 7.75 2ceiA1 LYS 172 HA -0.27 0.04 0.52 -0.75 4.32 3.86 2ceiA1 LYS 172 HB2 -0.37 0.08 0.10 -0.04 1.87 1.65 2ceiA1 LYS 172 HB3 -0.37 -0.03 0.01 -0.04 1.79 1.36 2ceiA1 LYS 172 HG2 -0.64 0.29 0.11 -0.04 1.46 1.18 2ceiA1 LYS 172 HG3 -0.44 -0.03 0.01 -0.04 1.46 0.96 2ceiA1 LYS 172 HD2 -0.25 0.00 0.00 -0.04 1.69 1.41 2ceiA1 LYS 172 HD3 -0.28 -0.05 -0.07 -0.04 1.68 1.24 2ceiA1 LYS 172 HE2 -0.75 0.01 0.01 -0.04 2.99 2.22 2ceiA1 LYS 172 HE3 -0.23 -0.04 0.01 -0.04 2.99 2.69 2ceiA1 HIS 173 H -0.15 0.60 0.07 -0.55 8.41 8.39 2ceiA1 HIS 173 HA -0.16 0.12 0.59 -0.75 4.63 4.44 2ceiA1 HIS 173 HB2 -0.12 0.13 0.11 -0.04 3.26 3.34 2ceiA1 HIS 173 HB3 -0.12 -0.02 -0.00 -0.04 3.20 3.02 2ceiA1 HIS 173 HD2 -0.01 -0.01 0.05 -0.04 6.97 6.95 2ceiA1 HIS 173 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2ceiA1 THR 174 H -0.51 0.44 0.05 -0.55 8.28 7.72 2ceiA1 THR 174 HA -0.33 0.23 1.01 -0.75 4.39 4.54 2ceiA1 THR 174 HB -1.92 0.04 0.12 -0.04 4.32 2.52 2ceiA1 THR 174 HG23 -0.55 -0.01 -0.09 -0.04 1.22 0.53 2ceiA1 LEU 175 H -0.66 0.35 0.04 -0.55 8.37 7.55 2ceiA1 LEU 175 HA -0.46 0.15 0.49 -0.75 4.35 3.78 2ceiA1 LEU 175 HB2 -0.54 0.03 0.05 -0.04 1.64 1.13 2ceiA1 LEU 175 HB3 -0.49 0.03 0.01 -0.04 1.64 1.15 2ceiA1 LEU 175 HG -1.13 0.01 -0.09 -0.04 1.64 0.39 2ceiA1 LEU 175 HD13 -1.44 -0.03 -0.09 -0.04 0.93 -0.68 2ceiA1 LEU 175 HD23 -1.15 0.02 -0.13 -0.04 0.89 -0.42 2ceiA1 GLY 176 H -0.29 0.03 -0.68 -0.55 8.43 6.94 2ceiA1 GLY 176 HA2 -0.18 0.03 0.26 -0.51 4.01 3.62 2ceiA1 GLY 176 HA3 -0.20 0.22 0.19 -0.51 4.01 3.71