============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 13 0.840 18.520 -19.684 -28.551 -99.200 -91.000 TYR 23 0.840 16.102 -21.960 -16.253 -99.200 -91.000 HIS 25 0.900 12.027 -21.465 -21.182 -99.200 -91.000 TRP 41 1.040 12.413 -30.090 -21.489 -99.200 -91.000 TRP6 41 1.020 12.327 -29.225 -23.691 -99.200 -91.000 HIS 52 0.900 -1.818 -35.986 -19.143 -99.200 -91.000 TYR 55 0.840 -9.071 -25.102 -17.700 -99.200 -91.000 TYR 68 0.840 13.085 -36.146 -22.429 -99.200 -91.000 TYR 78 0.840 -1.054 -18.347 -14.810 -99.200 -91.000 TRP 89 1.040 -18.525 -23.483 -30.944 -99.200 -91.000 TRP6 89 1.020 -18.626 -25.814 -31.336 -99.200 -91.000 TYR 101 0.840 22.288 -20.756 -32.767 -99.200 -91.000 TRP 110 1.040 -2.213 -33.876 -30.375 -99.200 -91.000 TRP6 110 1.020 -2.998 -32.553 -32.191 -99.200 -91.000 PHE 112 1.000 -8.471 -31.738 -27.094 -99.200 -91.000 HIS 128 0.900 -9.639 -40.004 -27.215 -99.200 -91.000 PHE 129 1.000 -7.386 -34.934 -31.657 -99.200 -91.000 PHE 131 1.000 -4.845 -37.614 -35.007 -99.200 -91.000 PHE 134 1.000 0.684 -37.552 -36.132 -99.200 -91.000 PHE 148 1.000 7.826 -33.015 -44.034 -99.200 -91.000 PHE 176 1.000 -9.702 -33.802 -34.766 -99.200 -91.000 TYR 177 0.840 -11.136 -30.390 -41.877 -99.200 -91.000 HIS 181 0.900 -19.979 -25.529 -27.566 -99.200 -91.000 TRP 183 1.040 -18.526 -21.494 -20.258 -99.200 -91.000 TRP6 183 1.020 -18.175 -23.004 -18.455 -99.200 -91.000 PHE 192 1.000 -7.296 -28.362 -22.256 -99.200 -91.000 PHE 196 1.000 3.354 -32.507 -27.357 -99.200 -91.000 PHE 198 1.000 9.308 -34.004 -26.567 -99.200 -91.000 PHE 213 1.000 -2.961 -28.915 -26.672 -99.200 -91.000 PHE 214 1.000 -1.688 -23.743 -32.027 -99.200 -91.000 PHE 234 1.000 1.767 -15.935 -28.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jecA1 MET 2 HA 0.01 -0.11 0.20 -0.75 4.52 3.86 2jecA1 MET 2 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 2jecA1 MET 2 HB3 0.01 -0.02 -0.00 -0.04 2.03 1.97 2jecA1 ALA 3 H 0.01 0.02 0.08 -0.55 8.40 7.97 2jecA1 ALA 3 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2jecA1 ALA 3 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 2jecA1 ASP 4 H -0.01 0.07 0.15 -0.55 8.40 8.06 2jecA1 ASP 4 HA 0.01 0.03 0.55 -0.75 4.63 4.46 2jecA1 ASP 4 HB2 -0.07 0.07 0.02 -0.04 2.71 2.69 2jecA1 ASP 4 HB3 -0.02 -0.03 -0.00 -0.04 2.70 2.60 2jecA1 THR 5 H 0.02 0.03 0.20 -0.55 8.28 7.98 2jecA1 THR 5 HA 0.06 0.19 0.85 -0.75 4.39 4.74 2jecA1 THR 5 HB 0.04 -0.16 0.20 -0.04 4.32 4.37 2jecA1 THR 5 HG23 0.05 0.07 -0.12 -0.04 1.22 1.18 2jecA1 ILE 6 H 0.10 0.20 0.09 -0.55 8.25 8.10 2jecA1 ILE 6 HA 0.04 0.37 1.08 -0.75 4.18 4.91 2jecA1 ILE 6 HB 0.02 -0.08 -0.12 -0.04 1.89 1.67 2jecA1 ILE 6 HG12 -0.11 -0.09 -0.44 -0.04 1.49 0.81 2jecA1 ILE 6 HG13 -0.65 0.21 -0.19 -0.04 1.21 0.54 2jecA1 ILE 6 HG23 -0.17 -0.02 -0.35 -0.04 0.93 0.35 2jecA1 ILE 6 HD13 -0.17 0.02 -0.22 -0.04 0.88 0.46 2jecA1 VAL 7 H 0.05 0.65 0.36 -0.55 8.24 8.75 2jecA1 VAL 7 HA 0.11 0.28 0.91 -0.75 4.13 4.68 2jecA1 VAL 7 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 2jecA1 VAL 7 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 2jecA1 VAL 7 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 2jecA1 ALA 8 H 0.12 0.66 0.32 -0.55 8.40 8.96 2jecA1 ALA 8 HA 0.12 0.23 1.05 -0.75 4.34 4.98 2jecA1 ALA 8 HB3 0.08 0.01 -0.21 -0.04 1.41 1.25 2jecA1 VAL 9 H 0.22 0.74 0.36 -0.55 8.24 9.01 2jecA1 VAL 9 HA 0.11 0.31 0.99 -0.75 4.13 4.79 2jecA1 VAL 9 HB 0.28 -0.07 0.20 -0.04 2.12 2.49 2jecA1 VAL 9 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 2jecA1 VAL 9 HG23 0.22 -0.00 -0.12 -0.04 0.95 1.01 2jecA1 GLU 10 H 0.05 0.57 0.23 -0.55 8.60 8.91 2jecA1 GLU 10 HA 0.00 0.24 0.99 -0.75 4.29 4.77 2jecA1 GLU 10 HB2 0.00 0.02 -0.17 -0.04 2.09 1.90 2jecA1 GLU 10 HB3 0.05 0.04 -0.15 -0.04 1.99 1.89 2jecA1 GLU 10 HG2 0.07 0.03 -0.10 -0.04 2.34 2.30 2jecA1 GLU 10 HG3 0.04 -0.18 0.04 -0.04 2.34 2.21 2jecA1 LEU 11 H -0.12 0.91 0.38 -0.55 8.37 8.99 2jecA1 LEU 11 HA -0.50 0.00 0.85 -0.75 4.35 3.94 2jecA1 LEU 11 HB2 -0.36 0.00 0.25 -0.04 1.64 1.49 2jecA1 LEU 11 HB3 -0.91 0.00 0.04 -0.04 1.64 0.73 2jecA1 LEU 11 HG -1.17 0.00 -0.02 -0.04 1.64 0.41 2jecA1 LEU 11 HD13 -0.23 0.00 -0.29 -0.04 0.93 0.38 2jecA1 LEU 11 HD23 -0.96 -0.01 -0.11 -0.04 0.89 -0.22 2jecA1 ASP 12 H -0.10 0.71 0.12 -0.55 8.40 8.58 2jecA1 ASP 12 HA 0.06 0.17 0.74 -0.75 4.63 4.85 2jecA1 ASP 12 HB2 -0.14 -0.06 -0.05 -0.04 2.71 2.42 2jecA1 ASP 12 HB3 -0.96 0.04 0.18 -0.04 2.70 1.92 2jecA1 SER 13 H 0.21 0.38 0.12 -0.55 8.46 8.63 2jecA1 SER 13 HA 0.10 0.06 0.42 -0.75 4.49 4.31 2jecA1 SER 13 HB2 0.05 0.04 -0.17 -0.04 3.95 3.83 2jecA1 SER 13 HB3 0.23 -0.06 -0.16 -0.04 3.93 3.91 2jecA1 TYR 14 H 0.20 0.15 -0.12 -0.55 8.29 7.97 2jecA1 TYR 14 HA 0.06 0.30 0.85 -0.75 4.56 5.02 2jecA1 TYR 14 HB2 0.09 0.06 0.03 -0.04 3.06 3.20 2jecA1 TYR 14 HB3 0.08 -0.10 0.07 -0.04 2.98 2.99 2jecA1 TYR 14 HD2 0.08 0.05 -0.21 -0.04 7.15 7.03 2jecA1 TYR 14 HE2 0.11 -0.06 -0.08 -0.04 6.85 6.78 2jecA1 PRO 15 HA -0.01 0.10 0.37 -0.51 4.44 4.39 2jecA1 PRO 15 HB2 -0.22 -0.09 0.03 -0.04 2.28 1.96 2jecA1 PRO 15 HB3 -0.14 0.30 0.06 -0.04 2.02 2.21 2jecA1 PRO 15 HG2 -0.12 0.05 -0.13 -0.04 2.03 1.78 2jecA1 PRO 15 HG3 -0.02 0.01 -0.40 -0.04 2.03 1.57 2jecA1 PRO 15 HD2 -0.63 0.04 0.10 -0.04 3.68 3.15 2jecA1 PRO 15 HD3 -0.12 0.31 0.17 -0.04 3.65 3.96 2jecA1 ASN 16 H 0.02 0.29 0.13 -0.55 8.53 8.42 2jecA1 ASN 16 HA 0.01 0.13 0.79 -0.75 4.76 4.94 2jecA1 ASN 16 HB2 0.07 0.07 0.18 -0.04 2.88 3.15 2jecA1 ASN 16 HB3 0.07 -0.07 0.08 -0.04 2.79 2.84 2jecA1 ASN 16 HD21 0.32 -0.07 -0.06 -0.04 7.03 7.18 2jecA1 ASN 16 HD22 0.22 -0.02 -0.01 -0.04 7.74 7.90 2jecA1 THR 17 H -0.06 0.31 -0.20 -0.55 8.28 7.78 2jecA1 THR 17 HA -0.08 0.27 0.27 -0.75 4.39 4.11 2jecA1 THR 17 HB -0.06 0.03 0.02 -0.04 4.32 4.27 2jecA1 THR 17 HG23 -0.11 0.07 -0.19 -0.04 1.22 0.95 2jecA1 ASP 18 H -0.00 0.04 -0.35 -0.55 8.40 7.54 2jecA1 ASP 18 HA -0.01 0.16 0.53 -0.75 4.63 4.56 2jecA1 ASP 18 HB2 -0.00 0.04 0.07 -0.04 2.71 2.77 2jecA1 ASP 18 HB3 0.00 0.00 0.05 -0.04 2.70 2.71 2jecA1 ILE 19 H -0.01 0.34 -0.36 -0.55 8.25 7.67 2jecA1 ILE 19 HA -0.02 0.24 0.88 -0.75 4.18 4.53 2jecA1 ILE 19 HB -0.02 0.06 0.17 -0.04 1.89 2.06 2jecA1 ILE 19 HG12 0.02 -0.13 -0.03 -0.04 1.49 1.31 2jecA1 ILE 19 HG13 0.01 0.18 -0.02 -0.04 1.21 1.34 2jecA1 ILE 19 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2jecA1 ILE 19 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 2jecA1 GLY 20 H -0.04 0.28 -0.29 -0.55 8.43 7.83 2jecA1 GLY 20 HA2 -0.06 0.03 0.20 -0.51 4.01 3.66 2jecA1 GLY 20 HA3 -0.06 0.11 0.25 -0.51 4.01 3.80 2jecA1 ASP 21 H -0.06 0.22 -0.28 -0.55 8.40 7.74 2jecA1 ASP 21 HA -0.22 0.09 0.47 -0.75 4.63 4.22 2jecA1 ASP 21 HB2 -0.06 -0.19 -0.39 -0.04 2.71 2.03 2jecA1 ASP 21 HB3 -0.12 0.28 -0.15 -0.04 2.70 2.67 2jecA1 PRO 22 HA -0.34 0.08 0.56 -0.51 4.44 4.23 2jecA1 PRO 22 HB2 -1.71 0.01 -0.12 -0.04 2.28 0.42 2jecA1 PRO 22 HB3 -0.46 0.03 0.05 -0.04 2.02 1.60 2jecA1 PRO 22 HG2 -0.97 0.11 -0.05 -0.04 2.03 1.08 2jecA1 PRO 22 HG3 -0.42 -0.00 -0.03 -0.04 2.03 1.53 2jecA1 PRO 22 HD2 -1.06 0.04 0.18 -0.04 3.68 2.81 2jecA1 PRO 22 HD3 -0.41 0.21 0.13 -0.04 3.65 3.54 2jecA1 ASN 23 H -0.36 0.12 0.05 -0.55 8.53 7.79 2jecA1 ASN 23 HA -0.18 0.10 0.41 -0.75 4.76 4.34 2jecA1 ASN 23 HB2 -0.09 -0.00 0.09 -0.04 2.88 2.84 2jecA1 ASN 23 HB3 -0.01 -0.00 0.17 -0.04 2.79 2.91 2jecA1 ASN 23 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 2jecA1 ASN 23 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 2jecA1 TYR 24 H -0.34 0.62 -0.41 -0.55 8.29 7.61 2jecA1 TYR 24 HA 0.01 0.09 0.51 -0.75 4.56 4.41 2jecA1 TYR 24 HB2 0.05 0.09 0.06 -0.04 3.06 3.21 2jecA1 TYR 24 HB3 0.01 0.07 0.03 -0.04 2.98 3.06 2jecA1 TYR 24 HD2 0.08 0.24 -0.30 -0.04 7.15 7.12 2jecA1 TYR 24 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.69 2jecA1 PRO 25 HA 0.17 0.19 0.54 -0.51 4.44 4.83 2jecA1 PRO 25 HB2 -0.10 0.11 0.15 -0.04 2.28 2.40 2jecA1 PRO 25 HB3 -0.15 -0.02 0.16 -0.04 2.02 1.97 2jecA1 PRO 25 HG2 -0.13 -0.04 0.17 -0.04 2.03 1.99 2jecA1 PRO 25 HG3 -0.03 0.31 0.17 -0.04 2.03 2.43 2jecA1 PRO 25 HD2 0.09 0.07 0.26 -0.04 3.68 4.06 2jecA1 PRO 25 HD3 0.06 0.10 0.21 -0.04 3.65 3.98 2jecA1 HIS 26 H 0.04 0.61 0.34 -0.55 8.41 8.86 2jecA1 HIS 26 HA 0.42 0.03 0.94 -0.75 4.63 5.26 2jecA1 HIS 26 HB2 0.20 0.05 0.01 -0.04 3.26 3.48 2jecA1 HIS 26 HB3 0.30 0.04 -0.29 -0.04 3.20 3.20 2jecA1 HIS 26 HD2 0.06 -0.02 -0.30 -0.04 6.97 6.67 2jecA1 HIS 26 HE1 -0.01 -0.05 -0.10 -0.04 7.75 7.55 2jecA1 ILE 27 H 0.25 0.54 0.27 -0.55 8.25 8.76 2jecA1 ILE 27 HA -0.09 0.00 1.01 -0.75 4.18 4.35 2jecA1 ILE 27 HB -0.25 0.00 0.02 -0.04 1.89 1.62 2jecA1 ILE 27 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.29 2jecA1 ILE 27 HG13 -0.15 0.23 0.08 -0.04 1.21 1.32 2jecA1 ILE 27 HG23 0.05 0.02 -0.20 -0.04 0.93 0.75 2jecA1 ILE 27 HD13 -0.17 -0.02 -0.19 -0.04 0.88 0.46 2jecA1 GLY 28 H 0.02 0.48 0.33 -0.55 8.43 8.71 2jecA1 GLY 28 HA2 0.08 0.30 0.88 -0.51 4.01 4.76 2jecA1 GLY 28 HA3 0.11 0.05 0.31 -0.51 4.01 3.97 2jecA1 ILE 29 H 0.01 0.55 0.28 -0.55 8.25 8.55 2jecA1 ILE 29 HA 0.07 0.27 1.07 -0.75 4.18 4.84 2jecA1 ILE 29 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 2jecA1 ILE 29 HG12 0.12 0.02 -0.13 -0.04 1.49 1.45 2jecA1 ILE 29 HG13 0.08 -0.09 -0.43 -0.04 1.21 0.73 2jecA1 ILE 29 HG23 0.11 0.00 -0.21 -0.04 0.93 0.79 2jecA1 ILE 29 HD13 0.14 0.03 -0.32 -0.04 0.88 0.69 2jecA1 ASP 30 H 0.08 0.80 0.28 -0.55 8.40 9.01 2jecA1 ASP 30 HA -0.02 0.11 0.61 -0.75 4.63 4.57 2jecA1 ASP 30 HB2 0.16 -0.12 0.03 -0.04 2.71 2.73 2jecA1 ASP 30 HB3 0.15 0.23 -0.15 -0.04 2.70 2.89 2jecA1 ILE 31 H -0.05 0.30 0.09 -0.55 8.25 8.04 2jecA1 ILE 31 HA 0.08 0.17 1.07 -0.75 4.18 4.75 2jecA1 ILE 31 HB 0.02 0.04 0.16 -0.04 1.89 2.06 2jecA1 ILE 31 HG12 -0.02 -0.08 -0.35 -0.04 1.49 1.00 2jecA1 ILE 31 HG13 0.19 0.02 -0.11 -0.04 1.21 1.28 2jecA1 ILE 31 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 2jecA1 ILE 31 HD13 0.12 0.02 -0.12 -0.04 0.88 0.86 2jecA1 LYS 32 H 0.16 0.72 0.18 -0.55 8.42 8.93 2jecA1 LYS 32 HA 0.24 -0.04 0.33 -0.75 4.32 4.11 2jecA1 LYS 32 HB2 0.03 0.16 -0.07 -0.04 1.87 1.95 2jecA1 LYS 32 HB3 0.06 -0.02 0.20 -0.04 1.79 1.99 2jecA1 LYS 32 HG2 0.08 -0.09 0.04 -0.04 1.46 1.46 2jecA1 LYS 32 HG3 0.07 -0.07 -0.18 -0.04 1.46 1.24 2jecA1 LYS 32 HD2 0.04 0.02 -0.03 -0.04 1.69 1.68 2jecA1 LYS 32 HD3 0.04 0.01 -0.05 -0.04 1.68 1.63 2jecA1 LYS 32 HE2 0.04 -0.02 0.04 -0.04 2.99 3.02 2jecA1 LYS 32 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 2jecA1 SER 33 H -0.14 0.11 -0.51 -0.55 8.46 7.38 2jecA1 SER 33 HA -0.80 0.12 0.53 -0.75 4.49 3.58 2jecA1 SER 33 HB2 -0.19 0.12 -0.16 -0.04 3.95 3.67 2jecA1 SER 33 HB3 -0.18 0.04 -0.21 -0.04 3.93 3.54 2jecA1 ILE 34 H -0.83 0.26 -0.00 -0.55 8.25 7.13 2jecA1 ILE 34 HA -0.18 0.03 0.34 -0.75 4.18 3.62 2jecA1 ILE 34 HB -0.17 0.00 0.03 -0.04 1.89 1.71 2jecA1 ILE 34 HG12 0.05 0.02 -0.06 -0.04 1.49 1.46 2jecA1 ILE 34 HG13 0.02 -0.02 -0.05 -0.04 1.21 1.12 2jecA1 ILE 34 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.67 2jecA1 ILE 34 HD13 0.18 0.01 -0.08 -0.04 0.88 0.95 2jecA1 ARG 35 H -0.22 0.10 -0.36 -0.55 8.46 7.43 2jecA1 ARG 35 HA -0.07 0.10 0.52 -0.75 4.34 4.13 2jecA1 ARG 35 HB2 -0.11 -0.05 0.07 -0.04 1.90 1.76 2jecA1 ARG 35 HB3 -0.08 0.05 0.00 -0.04 1.80 1.73 2jecA1 ARG 35 HG2 -0.07 0.29 0.02 -0.04 1.67 1.87 2jecA1 ARG 35 HG3 -0.11 -0.08 -0.01 -0.04 1.67 1.43 2jecA1 ARG 35 HD2 -0.08 -0.14 0.03 -0.04 3.22 3.00 2jecA1 ARG 35 HD3 -0.06 -0.04 -0.04 -0.04 3.22 3.05 2jecA1 SER 36 H -0.04 0.18 0.06 -0.55 8.46 8.11 2jecA1 SER 36 HA -0.07 0.00 0.18 -0.75 4.49 3.85 2jecA1 SER 36 HB2 -0.02 -0.01 -0.10 -0.04 3.95 3.78 2jecA1 SER 36 HB3 -0.01 -0.05 -0.00 -0.04 3.93 3.83 2jecA1 LYS 37 H -0.21 0.52 0.41 -0.55 8.42 8.59 2jecA1 LYS 37 HA -0.22 0.12 0.56 -0.75 4.32 4.03 2jecA1 LYS 37 HB2 -1.00 -0.01 0.12 -0.04 1.87 0.94 2jecA1 LYS 37 HB3 -1.28 -0.03 0.13 -0.04 1.79 0.57 2jecA1 LYS 37 HG2 -0.26 -0.12 0.16 -0.04 1.46 1.19 2jecA1 LYS 37 HG3 -0.38 -0.04 0.05 -0.04 1.46 1.06 2jecA1 LYS 37 HD2 -0.12 -0.04 0.07 -0.04 1.69 1.56 2jecA1 LYS 37 HD3 -0.15 0.13 -0.04 -0.04 1.68 1.57 2jecA1 LYS 37 HE2 -0.08 0.06 0.09 -0.04 2.99 3.03 2jecA1 LYS 37 HE3 -0.01 -0.05 0.05 -0.04 2.99 2.93 2jecA1 SER 38 H -0.13 0.17 -0.05 -0.55 8.46 7.90 2jecA1 SER 38 HA -0.00 0.13 0.72 -0.75 4.49 4.58 2jecA1 SER 38 HB2 0.06 0.05 -0.21 -0.04 3.95 3.82 2jecA1 SER 38 HB3 0.04 -0.15 -0.06 -0.04 3.93 3.72 2jecA1 THR 39 H 0.04 0.26 0.23 -0.55 8.28 8.26 2jecA1 THR 39 HA 0.10 0.25 1.10 -0.75 4.39 5.08 2jecA1 THR 39 HB 0.13 0.04 0.10 -0.04 4.32 4.56 2jecA1 THR 39 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.97 2jecA1 ALA 40 H 0.18 0.59 0.33 -0.55 8.40 8.96 2jecA1 ALA 40 HA 0.14 0.09 0.48 -0.75 4.34 4.30 2jecA1 ALA 40 HB3 0.10 -0.00 0.08 -0.04 1.41 1.55 2jecA1 ARG 41 H 0.11 0.13 0.13 -0.55 8.46 8.28 2jecA1 ARG 41 HA 0.37 0.18 0.49 -0.75 4.34 4.63 2jecA1 ARG 41 HB2 -0.62 0.00 0.08 -0.04 1.90 1.32 2jecA1 ARG 41 HB3 -0.11 -0.04 0.15 -0.04 1.80 1.76 2jecA1 ARG 41 HG2 -0.03 -0.03 -0.41 -0.04 1.67 1.15 2jecA1 ARG 41 HG3 -0.28 0.10 -0.05 -0.04 1.67 1.40 2jecA1 ARG 41 HD2 -0.25 -0.03 -0.01 -0.04 3.22 2.88 2jecA1 ARG 41 HD3 -0.13 -0.02 -0.08 -0.04 3.22 2.95 2jecA1 TRP 42 H 0.42 0.75 0.23 -0.55 7.97 8.82 2jecA1 TRP 42 HA 0.10 0.10 0.75 -0.75 4.62 4.82 2jecA1 TRP 42 HB2 0.11 -0.07 -0.21 -0.04 3.23 3.02 2jecA1 TRP 42 HB3 0.11 0.03 -0.38 -0.04 3.23 2.95 2jecA1 TRP 42 HD1 0.20 0.05 -0.24 -0.04 7.22 7.19 2jecA1 TRP 42 HE1 0.49 0.02 -0.24 -0.04 10.20 10.43 2jecA1 TRP 42 HE3 -0.01 0.13 -0.30 -0.04 7.59 7.37 2jecA1 TRP 42 HZ2 0.38 0.00 -0.13 -0.04 7.44 7.65 2jecA1 TRP 42 HZ3 -0.02 -0.02 -0.74 -0.04 7.13 6.30 2jecA1 TRP 42 HH2 0.01 -0.00 -0.17 -0.04 7.19 6.99 2jecA1 ASN 43 H 0.28 0.20 -0.02 -0.55 8.53 8.45 2jecA1 ASN 43 HA -0.09 0.14 0.74 -0.75 4.76 4.79 2jecA1 ASN 43 HB2 0.09 -0.00 0.14 -0.04 2.88 3.07 2jecA1 ASN 43 HB3 -0.02 0.05 0.05 -0.04 2.79 2.83 2jecA1 ASN 43 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.95 2jecA1 ASN 43 HD22 0.09 0.02 -0.03 -0.04 7.74 7.78 2jecA1 MET 44 H -0.51 0.28 0.04 -0.55 8.47 7.73 2jecA1 MET 44 HA -0.55 -0.03 0.16 -0.75 4.52 3.34 2jecA1 MET 44 HB2 -0.42 0.02 0.04 -0.04 2.15 1.75 2jecA1 MET 44 HB3 -0.46 -0.06 -0.06 -0.04 2.03 1.42 2jecA1 MET 44 HG2 -3.00 -0.06 -0.13 -0.04 2.63 -0.60 2jecA1 MET 44 HG3 -0.91 0.14 0.05 -0.04 2.56 1.80 2jecA1 MET 44 HE3 -0.18 0.03 0.03 -0.04 2.10 1.94 2jecA1 GLN 45 H -0.29 0.12 0.02 -0.55 8.47 7.77 2jecA1 GLN 45 HA -0.26 0.20 0.71 -0.75 4.36 4.26 2jecA1 GLN 45 HB2 -1.35 -0.05 0.13 -0.04 2.15 0.83 2jecA1 GLN 45 HB3 -0.37 0.02 0.07 -0.04 2.02 1.69 2jecA1 GLN 45 HG2 -0.29 0.08 -0.02 -0.04 2.40 2.13 2jecA1 GLN 45 HG3 -0.61 0.10 -0.23 -0.04 2.39 1.62 2jecA1 GLN 45 HE21 -0.08 0.03 -0.01 -0.04 6.97 6.87 2jecA1 GLN 45 HE22 -0.19 0.00 -0.01 -0.04 7.69 7.46 2jecA1 THR 46 H -0.12 0.17 -0.11 -0.55 8.28 7.67 2jecA1 THR 46 HA 0.05 0.10 0.45 -0.75 4.39 4.23 2jecA1 THR 46 HB -0.04 0.03 0.10 -0.04 4.32 4.38 2jecA1 THR 46 HG23 0.02 0.01 -0.07 -0.04 1.22 1.15 2jecA1 GLY 47 H 0.08 0.73 0.48 -0.55 8.43 9.17 2jecA1 GLY 47 HA2 0.04 -0.09 0.40 -0.51 4.01 3.86 2jecA1 GLY 47 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 2jecA1 LYS 48 H 0.04 0.53 -0.02 -0.55 8.42 8.42 2jecA1 LYS 48 HA 0.04 0.14 0.96 -0.75 4.32 4.71 2jecA1 LYS 48 HB2 -0.05 0.05 0.03 -0.04 1.87 1.86 2jecA1 LYS 48 HB3 0.06 -0.05 0.07 -0.04 1.79 1.83 2jecA1 LYS 48 HG2 -0.06 0.07 -0.27 -0.04 1.46 1.16 2jecA1 LYS 48 HG3 -0.11 -0.03 -0.04 -0.04 1.46 1.24 2jecA1 LYS 48 HD2 0.00 -0.04 0.02 -0.04 1.69 1.62 2jecA1 LYS 48 HD3 0.00 0.08 -0.12 -0.04 1.68 1.60 2jecA1 LYS 48 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.88 2jecA1 LYS 48 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 2jecA1 VAL 49 H 0.05 0.10 0.20 -0.55 8.24 8.04 2jecA1 VAL 49 HA -0.09 0.24 0.66 -0.75 4.13 4.18 2jecA1 VAL 49 HB -0.00 -0.06 0.20 -0.04 2.12 2.22 2jecA1 VAL 49 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.80 2jecA1 VAL 49 HG23 0.02 -0.00 0.02 -0.04 0.95 0.95 2jecA1 GLY 50 H -0.86 0.58 0.50 -0.55 8.43 8.11 2jecA1 GLY 50 HA2 -0.65 0.26 1.07 -0.51 4.01 4.18 2jecA1 GLY 50 HA3 -1.38 -0.03 0.38 -0.51 4.01 2.47 2jecA1 THR 51 H -0.33 0.62 0.44 -0.55 8.28 8.45 2jecA1 THR 51 HA -0.12 0.26 1.14 -0.75 4.39 4.91 2jecA1 THR 51 HB -0.10 -0.05 0.05 -0.04 4.32 4.18 2jecA1 THR 51 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.00 2jecA1 VAL 52 H -0.33 0.65 0.43 -0.55 8.24 8.44 2jecA1 VAL 52 HA -0.20 0.43 1.24 -0.75 4.13 4.85 2jecA1 VAL 52 HB -1.46 -0.05 0.13 -0.04 2.12 0.70 2jecA1 VAL 52 HG13 -0.21 -0.01 -0.15 -0.04 0.97 0.56 2jecA1 VAL 52 HG23 -0.39 -0.01 -0.17 -0.04 0.95 0.34 2jecA1 HIS 53 H -0.03 0.58 0.43 -0.55 8.41 8.85 2jecA1 HIS 53 HA -0.08 0.00 1.15 -0.75 4.63 4.94 2jecA1 HIS 53 HB2 -0.07 0.00 0.02 -0.04 3.26 3.18 2jecA1 HIS 53 HB3 -0.06 0.00 0.14 -0.04 3.20 3.24 2jecA1 HIS 53 HD2 -0.05 -0.05 -0.23 -0.04 6.97 6.60 2jecA1 HIS 53 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.54 2jecA1 ILE 54 H -0.53 0.81 0.48 -0.55 8.25 8.46 2jecA1 ILE 54 HA -0.12 0.35 1.17 -0.75 4.18 4.82 2jecA1 ILE 54 HB -0.18 -0.06 0.12 -0.04 1.89 1.73 2jecA1 ILE 54 HG12 0.06 0.04 -0.04 -0.04 1.49 1.52 2jecA1 ILE 54 HG13 -0.07 -0.14 -0.50 -0.04 1.21 0.46 2jecA1 ILE 54 HG23 0.23 0.01 -0.14 -0.04 0.93 0.99 2jecA1 ILE 54 HD13 0.11 0.01 -0.09 -0.04 0.88 0.87 2jecA1 SER 55 H -0.11 0.59 0.45 -0.55 8.46 8.83 2jecA1 SER 55 HA -0.39 0.22 0.93 -0.75 4.49 4.50 2jecA1 SER 55 HB2 -0.15 0.04 0.20 -0.04 3.95 4.01 2jecA1 SER 55 HB3 -0.14 -0.02 -0.13 -0.04 3.93 3.60 2jecA1 TYR 56 H -0.47 0.66 0.50 -0.55 8.29 8.43 2jecA1 TYR 56 HA -0.21 0.29 0.71 -0.75 4.56 4.61 2jecA1 TYR 56 HB2 -0.31 0.07 -0.03 -0.04 3.06 2.75 2jecA1 TYR 56 HB3 -1.12 -0.04 0.01 -0.04 2.98 1.79 2jecA1 TYR 56 HD2 0.01 -0.01 -0.28 -0.04 7.15 6.83 2jecA1 TYR 56 HE2 0.03 0.20 -0.08 -0.04 6.85 6.97 2jecA1 ASN 57 H -0.67 0.24 0.31 -0.55 8.53 7.87 2jecA1 ASN 57 HA -0.33 0.27 0.39 -0.75 4.76 4.34 2jecA1 ASN 57 HB2 -0.13 0.06 0.30 -0.04 2.88 3.06 2jecA1 ASN 57 HB3 -0.18 0.14 0.30 -0.04 2.79 3.01 2jecA1 ASN 57 HD21 -0.13 0.04 0.05 -0.04 7.03 6.95 2jecA1 ASN 57 HD22 -0.16 0.07 -0.04 -0.04 7.74 7.56 2jecA1 SER 58 H -0.11 0.64 0.40 -0.55 8.46 8.84 2jecA1 SER 58 HA -0.24 0.05 0.40 -0.75 4.49 3.95 2jecA1 SER 58 HB2 -0.12 0.07 0.17 -0.04 3.95 4.03 2jecA1 SER 58 HB3 0.16 0.05 0.21 -0.04 3.93 4.31 2jecA1 VAL 59 H -0.13 -0.04 -0.22 -0.55 8.24 7.30 2jecA1 VAL 59 HA -0.04 0.26 0.89 -0.75 4.13 4.48 2jecA1 VAL 59 HB -0.06 -0.10 0.11 -0.04 2.12 2.03 2jecA1 VAL 59 HG13 -0.03 0.03 -0.05 -0.04 0.97 0.87 2jecA1 VAL 59 HG23 0.01 0.00 0.04 -0.04 0.95 0.96 2jecA1 ALA 60 H -0.15 -0.02 0.04 -0.55 8.40 7.72 2jecA1 ALA 60 HA -0.08 0.14 0.50 -0.75 4.34 4.14 2jecA1 ALA 60 HB3 -0.12 -0.01 0.11 -0.04 1.41 1.34 2jecA1 LYS 61 H -0.29 0.29 -0.09 -0.55 8.42 7.78 2jecA1 LYS 61 HA -0.15 -0.01 0.37 -0.75 4.32 3.78 2jecA1 LYS 61 HB2 -0.06 0.20 -0.09 -0.04 1.87 1.88 2jecA1 LYS 61 HB3 -0.02 -0.09 0.01 -0.04 1.79 1.65 2jecA1 LYS 61 HG2 -0.02 -0.16 0.10 -0.04 1.46 1.33 2jecA1 LYS 61 HG3 -0.10 0.10 -0.31 -0.04 1.46 1.11 2jecA1 LYS 61 HD2 -0.06 0.07 -0.07 -0.04 1.69 1.60 2jecA1 LYS 61 HD3 -0.05 -0.10 -0.04 -0.04 1.68 1.45 2jecA1 LYS 61 HE2 -0.08 -0.05 0.04 -0.04 2.99 2.85 2jecA1 LYS 61 HE3 -0.11 -0.14 0.09 -0.04 2.99 2.79 2jecA1 ARG 62 H -0.20 0.05 -0.02 -0.55 8.46 7.74 2jecA1 ARG 62 HA 0.03 0.27 1.00 -0.75 4.34 4.89 2jecA1 ARG 62 HB2 -0.05 0.14 -0.29 -0.04 1.90 1.67 2jecA1 ARG 62 HB3 -0.05 -0.10 0.03 -0.04 1.80 1.63 2jecA1 ARG 62 HG2 0.01 -0.06 -0.25 -0.04 1.67 1.33 2jecA1 ARG 62 HG3 0.01 0.02 -0.20 -0.04 1.67 1.46 2jecA1 ARG 62 HD2 -0.03 0.06 -0.10 -0.04 3.22 3.11 2jecA1 ARG 62 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.03 2jecA1 LEU 63 H 0.17 0.61 0.30 -0.55 8.37 8.90 2jecA1 LEU 63 HA 0.18 0.25 0.97 -0.75 4.35 4.99 2jecA1 LEU 63 HB2 0.21 -0.04 0.06 -0.04 1.64 1.84 2jecA1 LEU 63 HB3 0.21 0.03 0.17 -0.04 1.64 2.01 2jecA1 LEU 63 HG 0.17 -0.02 -0.22 -0.04 1.64 1.53 2jecA1 LEU 63 HD13 0.23 0.02 -0.06 -0.04 0.93 1.08 2jecA1 LEU 63 HD23 0.18 -0.01 -0.14 -0.04 0.89 0.89 2jecA1 SER 64 H 0.04 0.57 0.46 -0.55 8.46 8.98 2jecA1 SER 64 HA 0.07 0.00 1.17 -0.75 4.49 4.97 2jecA1 SER 64 HB2 0.04 0.00 0.09 -0.04 3.95 4.04 2jecA1 SER 64 HB3 0.03 0.00 -0.13 -0.04 3.93 3.79 2jecA1 ALA 65 H 0.04 0.67 0.45 -0.55 8.40 9.01 2jecA1 ALA 65 HA -0.00 0.36 1.06 -0.75 4.34 5.00 2jecA1 ALA 65 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 2jecA1 VAL 66 H -0.01 0.49 0.44 -0.55 8.24 8.62 2jecA1 VAL 66 HA -0.01 0.37 1.04 -0.75 4.13 4.78 2jecA1 VAL 66 HB 0.02 0.00 -0.05 -0.04 2.12 2.05 2jecA1 VAL 66 HG13 0.05 -0.01 0.01 -0.04 0.97 0.97 2jecA1 VAL 66 HG23 0.01 0.01 -0.15 -0.04 0.95 0.77 2jecA1 VAL 67 H -0.03 0.62 0.41 -0.55 8.24 8.69 2jecA1 VAL 67 HA -0.12 0.42 1.19 -0.75 4.13 4.87 2jecA1 VAL 67 HB -0.16 -0.04 0.11 -0.04 2.12 1.99 2jecA1 VAL 67 HG13 -0.12 0.00 -0.11 -0.04 0.97 0.70 2jecA1 VAL 67 HG23 -0.36 -0.02 -0.16 -0.04 0.95 0.38 2jecA1 SER 68 H -0.15 0.53 0.41 -0.55 8.46 8.70 2jecA1 SER 68 HA 0.05 0.20 0.66 -0.75 4.49 4.65 2jecA1 SER 68 HB2 0.02 0.13 -0.01 -0.04 3.95 4.05 2jecA1 SER 68 HB3 0.00 -0.02 -0.19 -0.04 3.93 3.68 2jecA1 TYR 69 H 0.19 0.34 0.13 -0.55 8.29 8.40 2jecA1 TYR 69 HA -0.02 0.22 0.87 -0.75 4.56 4.88 2jecA1 TYR 69 HB2 0.04 -0.01 -0.01 -0.04 3.06 3.04 2jecA1 TYR 69 HB3 0.01 0.04 0.09 -0.04 2.98 3.08 2jecA1 TYR 69 HD2 0.05 0.08 -0.26 -0.04 7.15 6.98 2jecA1 TYR 69 HE2 0.29 0.11 -0.14 -0.04 6.85 7.07 2jecA1 SER 70 H 0.11 0.21 0.17 -0.55 8.46 8.40 2jecA1 SER 70 HA 0.04 0.01 0.37 -0.75 4.49 4.16 2jecA1 SER 70 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 2jecA1 SER 70 HB3 0.05 0.01 0.15 -0.04 3.93 4.10 2jecA1 GLY 71 H 0.03 0.11 0.18 -0.55 8.43 8.20 2jecA1 GLY 71 HA2 0.03 -0.02 0.40 -0.51 4.01 3.90 2jecA1 GLY 71 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 2jecA1 SER 72 H 0.09 0.34 -0.66 -0.55 8.46 7.69 2jecA1 SER 72 HA 0.05 0.07 0.36 -0.75 4.49 4.21 2jecA1 SER 72 HB2 0.20 -0.08 0.03 -0.04 3.95 4.06 2jecA1 SER 72 HB3 0.12 0.03 0.14 -0.04 3.93 4.18 2jecA1 SER 73 H 0.07 0.08 0.18 -0.55 8.46 8.25 2jecA1 SER 73 HA 0.05 0.10 0.73 -0.75 4.49 4.62 2jecA1 SER 73 HB2 0.05 0.01 0.15 -0.04 3.95 4.12 2jecA1 SER 73 HB3 0.04 -0.00 0.14 -0.04 3.93 4.06 2jecA1 SER 74 H 0.05 0.08 0.20 -0.55 8.46 8.24 2jecA1 SER 74 HA 0.11 0.27 0.83 -0.75 4.49 4.94 2jecA1 SER 74 HB2 0.03 0.05 0.01 -0.04 3.95 3.99 2jecA1 SER 74 HB3 0.04 -0.02 -0.01 -0.04 3.93 3.89 2jecA1 THR 75 H 0.09 0.59 0.41 -0.55 8.28 8.82 2jecA1 THR 75 HA 0.09 0.18 0.94 -0.75 4.39 4.84 2jecA1 THR 75 HB 0.10 -0.13 0.15 -0.04 4.32 4.40 2jecA1 THR 75 HG23 0.15 0.02 -0.15 -0.04 1.22 1.19 2jecA1 THR 76 H 0.06 0.22 0.18 -0.55 8.28 8.19 2jecA1 THR 76 HA 0.03 0.31 1.25 -0.75 4.39 5.22 2jecA1 THR 76 HB 0.03 0.02 0.04 -0.04 4.32 4.37 2jecA1 THR 76 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 2jecA1 VAL 77 H 0.04 0.59 0.36 -0.55 8.24 8.68 2jecA1 VAL 77 HA 0.06 0.15 0.59 -0.75 4.13 4.19 2jecA1 VAL 77 HB 0.07 0.04 -0.36 -0.04 2.12 1.83 2jecA1 VAL 77 HG13 0.05 -0.02 -0.27 -0.04 0.97 0.68 2jecA1 VAL 77 HG23 0.08 0.06 -0.32 -0.04 0.95 0.73 2jecA1 SER 78 H 0.09 0.31 0.18 -0.55 8.46 8.48 2jecA1 SER 78 HA 0.10 0.26 0.96 -0.75 4.49 5.06 2jecA1 SER 78 HB2 0.06 -0.00 -0.05 -0.04 3.95 3.91 2jecA1 SER 78 HB3 0.06 0.01 -0.05 -0.04 3.93 3.91 2jecA1 TYR 79 H 0.16 0.57 0.27 -0.55 8.29 8.74 2jecA1 TYR 79 HA 0.04 0.11 0.68 -0.75 4.56 4.64 2jecA1 TYR 79 HB2 0.05 0.02 -0.25 -0.04 3.06 2.84 2jecA1 TYR 79 HB3 0.06 -0.06 -0.02 -0.04 2.98 2.92 2jecA1 TYR 79 HD2 0.04 -0.03 -0.08 -0.04 7.15 7.03 2jecA1 TYR 79 HE2 0.02 -0.01 0.01 -0.04 6.85 6.83 2jecA1 ASP 80 H -0.44 0.17 0.15 -0.55 8.40 7.74 2jecA1 ASP 80 HA -0.13 0.26 0.89 -0.75 4.63 4.89 2jecA1 ASP 80 HB2 -0.25 -0.04 0.21 -0.04 2.71 2.59 2jecA1 ASP 80 HB3 -0.15 0.06 0.08 -0.04 2.70 2.65 2jecA1 VAL 81 H -0.02 0.60 0.27 -0.55 8.24 8.54 2jecA1 VAL 81 HA -0.08 0.11 0.65 -0.75 4.13 4.06 2jecA1 VAL 81 HB 0.09 0.11 -0.30 -0.04 2.12 1.98 2jecA1 VAL 81 HG13 0.16 -0.01 -0.16 -0.04 0.97 0.92 2jecA1 VAL 81 HG23 0.10 -0.01 -0.23 -0.04 0.95 0.76 2jecA1 ASP 82 H -0.00 0.24 0.07 -0.55 8.40 8.17 2jecA1 ASP 82 HA 0.09 0.12 0.89 -0.75 4.63 4.97 2jecA1 ASP 82 HB2 -0.04 0.11 0.09 -0.04 2.71 2.83 2jecA1 ASP 82 HB3 -0.04 0.03 0.20 -0.04 2.70 2.85 2jecA1 LEU 83 H 0.11 0.23 -0.02 -0.55 8.37 8.14 2jecA1 LEU 83 HA -0.05 0.10 0.29 -0.75 4.35 3.93 2jecA1 LEU 83 HB2 -0.29 -0.01 0.00 -0.04 1.64 1.30 2jecA1 LEU 83 HB3 -0.13 0.06 -0.08 -0.04 1.64 1.45 2jecA1 LEU 83 HG -0.69 0.03 -0.10 -0.04 1.64 0.83 2jecA1 LEU 83 HD13 -0.48 0.00 -0.11 -0.04 0.93 0.30 2jecA1 LEU 83 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.68 2jecA1 ASN 84 H -0.17 0.06 -0.22 -0.55 8.53 7.66 2jecA1 ASN 84 HA -0.11 0.24 0.51 -0.75 4.76 4.64 2jecA1 ASN 84 HB2 -0.70 -0.02 0.02 -0.04 2.88 2.13 2jecA1 ASN 84 HB3 -0.59 -0.00 -0.03 -0.04 2.79 2.13 2jecA1 ASN 84 HD21 -0.11 -0.02 -0.09 -0.04 7.03 6.76 2jecA1 ASN 84 HD22 -0.38 0.00 -0.16 -0.04 7.74 7.16 2jecA1 ASN 85 H -0.09 0.26 -0.34 -0.55 8.53 7.81 2jecA1 ASN 85 HA -0.04 0.13 0.66 -0.75 4.76 4.76 2jecA1 ASN 85 HB2 -0.03 0.12 0.08 -0.04 2.88 3.01 2jecA1 ASN 85 HB3 -0.02 0.00 0.09 -0.04 2.79 2.82 2jecA1 ASN 85 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 2jecA1 ASN 85 HD22 -0.03 -0.00 0.04 -0.04 7.74 7.70 2jecA1 VAL 86 H -0.03 0.21 -0.49 -0.55 8.24 7.39 2jecA1 VAL 86 HA 0.02 0.16 0.75 -0.75 4.13 4.31 2jecA1 VAL 86 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 2jecA1 VAL 86 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.75 2jecA1 VAL 86 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 2jecA1 LEU 87 H -0.00 0.63 0.18 -0.55 8.37 8.63 2jecA1 LEU 87 HA 0.04 0.12 0.48 -0.75 4.35 4.23 2jecA1 LEU 87 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.55 2jecA1 LEU 87 HB3 0.04 0.10 -0.13 -0.04 1.64 1.61 2jecA1 LEU 87 HG 0.01 -0.08 -0.18 -0.04 1.64 1.35 2jecA1 LEU 87 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2jecA1 LEU 87 HD23 0.02 0.01 -0.25 -0.04 0.89 0.62 2jecA1 PRO 88 HA 0.10 0.11 0.54 -0.51 4.44 4.68 2jecA1 PRO 88 HB2 0.15 -0.08 0.14 -0.04 2.28 2.44 2jecA1 PRO 88 HB3 0.09 0.04 0.15 -0.04 2.02 2.26 2jecA1 PRO 88 HG2 0.10 0.21 0.01 -0.04 2.03 2.31 2jecA1 PRO 88 HG3 0.08 -0.07 0.13 -0.04 2.03 2.13 2jecA1 PRO 88 HD2 0.05 0.06 0.11 -0.04 3.68 3.86 2jecA1 PRO 88 HD3 0.06 0.17 0.14 -0.04 3.65 3.98 2jecA1 GLU 89 H 0.18 0.10 0.13 -0.55 8.60 8.46 2jecA1 GLU 89 HA 0.15 0.06 0.42 -0.75 4.29 4.17 2jecA1 GLU 89 HB2 0.24 -0.04 0.10 -0.04 2.09 2.36 2jecA1 GLU 89 HB3 0.14 0.24 0.12 -0.04 1.99 2.45 2jecA1 GLU 89 HG2 0.26 0.02 -0.11 -0.04 2.34 2.47 2jecA1 GLU 89 HG3 0.19 0.01 0.03 -0.04 2.34 2.53 2jecA1 TRP 90 H 0.34 0.06 -0.03 -0.55 7.97 7.79 2jecA1 TRP 90 HA 0.15 0.31 0.95 -0.75 4.62 5.27 2jecA1 TRP 90 HB2 0.03 -0.07 0.10 -0.04 3.23 3.25 2jecA1 TRP 90 HB3 0.02 0.05 -0.03 -0.04 3.23 3.24 2jecA1 TRP 90 HD1 -0.00 -0.05 -0.05 -0.04 7.22 7.08 2jecA1 TRP 90 HE1 -0.35 -0.02 -0.04 -0.04 10.20 9.76 2jecA1 TRP 90 HE3 0.03 0.01 -0.44 -0.04 7.59 7.16 2jecA1 TRP 90 HZ2 -0.45 -0.02 -0.04 -0.04 7.44 6.89 2jecA1 TRP 90 HZ3 0.05 0.16 -0.26 -0.04 7.13 7.04 2jecA1 TRP 90 HH2 -0.05 0.00 -0.05 -0.04 7.19 7.05 2jecA1 VAL 91 H 0.26 0.56 0.30 -0.55 8.24 8.82 2jecA1 VAL 91 HA 0.10 0.15 0.89 -0.75 4.13 4.52 2jecA1 VAL 91 HB -0.01 0.12 0.09 -0.04 2.12 2.28 2jecA1 VAL 91 HG13 0.06 -0.02 -0.41 -0.04 0.97 0.56 2jecA1 VAL 91 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 2jecA1 ARG 92 H -0.01 0.57 0.13 -0.55 8.46 8.61 2jecA1 ARG 92 HA 0.01 0.16 0.61 -0.75 4.34 4.37 2jecA1 ARG 92 HB2 -0.04 0.03 0.04 -0.04 1.90 1.89 2jecA1 ARG 92 HB3 -0.08 0.04 0.01 -0.04 1.80 1.73 2jecA1 ARG 92 HG2 0.00 0.11 0.01 -0.04 1.67 1.75 2jecA1 ARG 92 HG3 -0.01 -0.17 -0.02 -0.04 1.67 1.44 2jecA1 ARG 92 HD2 -0.08 0.18 0.06 -0.04 3.22 3.34 2jecA1 ARG 92 HD3 -0.09 -0.00 -0.05 -0.04 3.22 3.04 2jecA1 VAL 93 H -0.07 0.23 0.18 -0.55 8.24 8.03 2jecA1 VAL 93 HA -0.49 0.31 1.08 -0.75 4.13 4.27 2jecA1 VAL 93 HB -0.26 0.04 0.11 -0.04 2.12 1.98 2jecA1 VAL 93 HG13 -0.44 -0.01 -0.14 -0.04 0.97 0.33 2jecA1 VAL 93 HG23 -0.38 -0.01 -0.03 -0.04 0.95 0.49 2jecA1 GLY 94 H -0.91 0.60 0.38 -0.55 8.43 7.96 2jecA1 GLY 94 HA2 0.03 0.14 0.88 -0.51 4.01 4.56 2jecA1 GLY 94 HA3 -0.65 0.05 0.27 -0.51 4.01 3.17 2jecA1 LEU 95 H -0.31 0.58 0.41 -0.55 8.37 8.50 2jecA1 LEU 95 HA -0.23 0.32 0.98 -0.75 4.35 4.66 2jecA1 LEU 95 HB2 -0.51 -0.07 0.14 -0.04 1.64 1.16 2jecA1 LEU 95 HB3 -0.53 0.05 0.14 -0.04 1.64 1.26 2jecA1 LEU 95 HG -1.72 -0.07 -0.24 -0.04 1.64 -0.43 2jecA1 LEU 95 HD13 -0.99 -0.01 -0.03 -0.04 0.93 -0.15 2jecA1 LEU 95 HD23 -0.90 0.02 0.10 -0.04 0.89 0.06 2jecA1 SER 96 H -0.09 0.45 0.36 -0.55 8.46 8.64 2jecA1 SER 96 HA -0.08 0.27 1.05 -0.75 4.49 4.97 2jecA1 SER 96 HB2 -0.23 0.08 0.09 -0.04 3.95 3.86 2jecA1 SER 96 HB3 -0.35 -0.06 -0.19 -0.04 3.93 3.29 2jecA1 ALA 97 H -0.09 0.57 0.35 -0.55 8.40 8.68 2jecA1 ALA 97 HA -0.06 0.14 0.54 -0.75 4.34 4.20 2jecA1 ALA 97 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 2jecA1 THR 98 H -0.02 0.38 0.30 -0.55 8.28 8.40 2jecA1 THR 98 HA -0.02 0.28 0.88 -0.75 4.39 4.78 2jecA1 THR 98 HB -0.02 -0.03 0.26 -0.04 4.32 4.48 2jecA1 THR 98 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 2jecA1 THR 99 H -0.01 0.61 0.44 -0.55 8.28 8.77 2jecA1 THR 99 HA 0.00 0.10 0.37 -0.75 4.39 4.11 2jecA1 THR 99 HB 0.00 0.09 0.28 -0.04 4.32 4.65 2jecA1 THR 99 HG23 0.02 0.05 0.12 -0.04 1.22 1.37 2jecA1 GLY 100 H -0.05 0.87 0.13 -0.55 8.43 8.83 2jecA1 GLY 100 HA2 -0.07 0.16 0.91 -0.51 4.01 4.50 2jecA1 GLY 100 HA3 -0.12 -0.04 0.35 -0.51 4.01 3.69 2jecA1 LEU 101 H -0.24 0.13 0.16 -0.55 8.37 7.87 2jecA1 LEU 101 HA -0.19 0.10 0.57 -0.75 4.35 4.08 2jecA1 LEU 101 HB2 -0.29 0.02 0.13 -0.04 1.64 1.46 2jecA1 LEU 101 HB3 -0.65 -0.04 0.13 -0.04 1.64 1.04 2jecA1 LEU 101 HG -0.82 0.02 -0.20 -0.04 1.64 0.60 2jecA1 LEU 101 HD13 -0.15 0.01 0.06 -0.04 0.93 0.81 2jecA1 LEU 101 HD23 -0.37 0.01 -0.01 -0.04 0.89 0.48 2jecA1 TYR 102 H -0.35 -0.01 -0.04 -0.55 8.29 7.33 2jecA1 TYR 102 HA -0.06 0.20 0.78 -0.75 4.56 4.72 2jecA1 TYR 102 HB2 -0.26 -0.03 -0.06 -0.04 3.06 2.68 2jecA1 TYR 102 HB3 -0.07 0.11 0.10 -0.04 2.98 3.07 2jecA1 TYR 102 HD2 -0.32 0.06 -0.06 -0.04 7.15 6.79 2jecA1 TYR 102 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 2jecA1 LYS 103 H 0.11 0.23 0.18 -0.55 8.42 8.39 2jecA1 LYS 103 HA 0.04 0.26 0.92 -0.75 4.32 4.78 2jecA1 LYS 103 HB2 0.03 0.09 -0.22 -0.04 1.87 1.73 2jecA1 LYS 103 HB3 0.03 0.00 -0.56 -0.04 1.79 1.22 2jecA1 LYS 103 HG2 0.06 -0.11 -0.08 -0.04 1.46 1.28 2jecA1 LYS 103 HG3 0.04 0.00 -0.32 -0.04 1.46 1.14 2jecA1 LYS 103 HD2 0.03 0.20 -0.50 -0.04 1.69 1.38 2jecA1 LYS 103 HD3 0.03 -0.06 -0.21 -0.04 1.68 1.40 2jecA1 LYS 103 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.86 2jecA1 LYS 103 HE3 0.03 0.05 -0.03 -0.04 2.99 3.00 2jecA1 GLU 104 H 0.04 0.41 0.26 -0.55 8.60 8.77 2jecA1 GLU 104 HA 0.05 0.13 0.71 -0.75 4.29 4.43 2jecA1 GLU 104 HB2 0.08 0.03 0.04 -0.04 2.09 2.21 2jecA1 GLU 104 HB3 0.07 -0.07 -0.30 -0.04 1.99 1.64 2jecA1 GLU 104 HG2 0.06 -0.00 -0.19 -0.04 2.34 2.17 2jecA1 GLU 104 HG3 0.09 0.29 -0.42 -0.04 2.34 2.25 2jecA1 THR 105 H 0.07 0.51 0.39 -0.55 8.28 8.71 2jecA1 THR 105 HA 0.05 0.13 0.73 -0.75 4.39 4.55 2jecA1 THR 105 HB 0.05 0.01 0.11 -0.04 4.32 4.46 2jecA1 THR 105 HG23 0.05 0.03 0.07 -0.04 1.22 1.33 2jecA1 ASN 106 H 0.03 0.17 0.03 -0.55 8.53 8.21 2jecA1 ASN 106 HA 0.08 0.18 0.69 -0.75 4.76 4.96 2jecA1 ASN 106 HB2 -0.01 -0.13 0.11 -0.04 2.88 2.81 2jecA1 ASN 106 HB3 -0.02 0.04 0.07 -0.04 2.79 2.84 2jecA1 ASN 106 HD21 0.07 -0.09 -0.17 -0.04 7.03 6.80 2jecA1 ASN 106 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.70 2jecA1 THR 107 H 0.11 0.44 -0.10 -0.55 8.28 8.18 2jecA1 THR 107 HA -0.04 0.25 0.70 -0.75 4.39 4.55 2jecA1 THR 107 HB 0.10 -0.01 0.17 -0.04 4.32 4.53 2jecA1 THR 107 HG23 0.02 0.00 -0.21 -0.04 1.22 0.99 2jecA1 ILE 108 H -0.07 0.89 0.41 -0.55 8.25 8.93 2jecA1 ILE 108 HA 0.21 0.25 1.07 -0.75 4.18 4.95 2jecA1 ILE 108 HB -0.23 -0.05 0.16 -0.04 1.89 1.73 2jecA1 ILE 108 HG12 -0.13 0.06 -0.11 -0.04 1.49 1.26 2jecA1 ILE 108 HG13 -0.28 -0.00 -0.06 -0.04 1.21 0.83 2jecA1 ILE 108 HG23 0.25 -0.00 -0.03 -0.04 0.93 1.11 2jecA1 ILE 108 HD13 -0.10 0.01 -0.17 -0.04 0.88 0.58 2jecA1 LEU 109 H 0.28 0.48 0.18 -0.55 8.37 8.76 2jecA1 LEU 109 HA 0.27 0.00 0.76 -0.75 4.35 4.62 2jecA1 LEU 109 HB2 0.17 0.00 -0.04 -0.04 1.64 1.73 2jecA1 LEU 109 HB3 0.15 0.00 -0.01 -0.04 1.64 1.74 2jecA1 LEU 109 HG 0.12 0.00 -0.10 -0.04 1.64 1.61 2jecA1 LEU 109 HD13 0.12 -0.04 -0.37 -0.04 0.93 0.60 2jecA1 LEU 109 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 2jecA1 SER 110 H 0.41 0.29 0.28 -0.55 8.46 8.89 2jecA1 SER 110 HA 0.23 0.25 0.50 -0.75 4.49 4.71 2jecA1 SER 110 HB2 0.16 0.11 0.24 -0.04 3.95 4.42 2jecA1 SER 110 HB3 0.15 0.16 -0.11 -0.04 3.93 4.09 2jecA1 TRP 111 H 0.35 0.64 0.31 -0.55 7.97 8.72 2jecA1 TRP 111 HA 0.32 0.28 0.96 -0.75 4.62 5.42 2jecA1 TRP 111 HB2 0.52 0.04 -0.15 -0.04 3.23 3.61 2jecA1 TRP 111 HB3 0.71 -0.06 0.02 -0.04 3.23 3.85 2jecA1 TRP 111 HD1 0.28 0.28 0.21 -0.04 7.22 7.95 2jecA1 TRP 111 HE1 0.34 -0.04 -0.05 -0.04 10.20 10.41 2jecA1 TRP 111 HE3 0.62 -0.03 -0.13 -0.04 7.59 8.01 2jecA1 TRP 111 HZ2 0.30 -0.02 -0.21 -0.04 7.44 7.47 2jecA1 TRP 111 HZ3 0.21 0.01 -0.25 -0.04 7.13 7.05 2jecA1 TRP 111 HH2 0.10 0.08 -0.08 -0.04 7.19 7.24 2jecA1 SER 112 H 0.31 0.63 0.47 -0.55 8.46 9.32 2jecA1 SER 112 HA -0.57 0.26 0.85 -0.75 4.49 4.28 2jecA1 SER 112 HB2 -0.18 0.09 0.25 -0.04 3.95 4.07 2jecA1 SER 112 HB3 -0.08 -0.06 0.09 -0.04 3.93 3.84 2jecA1 PHE 113 H -0.90 0.63 0.42 -0.55 8.34 7.94 2jecA1 PHE 113 HA -0.32 0.25 1.00 -0.75 4.62 4.80 2jecA1 PHE 113 HB2 -0.59 0.06 -0.09 -0.04 3.15 2.50 2jecA1 PHE 113 HB3 -2.20 -0.06 0.00 -0.04 3.06 0.76 2jecA1 PHE 113 HD2 -0.22 -0.06 -0.15 -0.04 7.28 6.82 2jecA1 PHE 113 HE2 -0.05 -0.04 -0.14 -0.04 7.38 7.11 2jecA1 PHE 113 HZ -0.03 -0.01 -0.13 -0.04 7.32 7.11 2jecA1 THR 114 H -0.76 0.62 0.48 -0.55 8.28 8.07 2jecA1 THR 114 HA -0.27 0.37 1.05 -0.75 4.39 4.79 2jecA1 THR 114 HB -0.20 -0.12 0.14 -0.04 4.32 4.09 2jecA1 THR 114 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.05 2jecA1 SER 115 H -0.14 0.65 0.45 -0.55 8.46 8.88 2jecA1 SER 115 HA -0.08 0.25 1.02 -0.75 4.49 4.94 2jecA1 SER 115 HB2 0.15 0.09 0.11 -0.04 3.95 4.26 2jecA1 SER 115 HB3 0.12 -0.03 0.00 -0.04 3.93 3.98 2jecA1 LYS 116 H 0.04 0.59 0.43 -0.55 8.42 8.92 2jecA1 LYS 116 HA -0.00 0.32 1.04 -0.75 4.32 4.93 2jecA1 LYS 116 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.79 2jecA1 LYS 116 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 2jecA1 LYS 116 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.30 2jecA1 LYS 116 HG3 -0.02 0.10 -0.01 -0.04 1.46 1.48 2jecA1 LYS 116 HD2 -0.06 0.02 -0.30 -0.04 1.69 1.31 2jecA1 LYS 116 HD3 -0.05 -0.05 -0.20 -0.04 1.68 1.34 2jecA1 LYS 116 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.81 2jecA1 LYS 116 HE3 -0.06 0.03 -0.09 -0.04 2.99 2.82 2jecA1 LEU 117 H -0.03 0.71 0.30 -0.55 8.37 8.80 2jecA1 LEU 117 HA -0.06 0.17 1.04 -0.75 4.35 4.75 2jecA1 LEU 117 HB2 -0.12 0.18 -0.08 -0.04 1.64 1.58 2jecA1 LEU 117 HB3 -0.13 -0.07 0.12 -0.04 1.64 1.51 2jecA1 LEU 117 HG -0.29 -0.07 -0.31 -0.04 1.64 0.93 2jecA1 LEU 117 HD13 -0.33 0.02 -0.17 -0.04 0.93 0.41 2jecA1 LEU 117 HD23 -0.66 -0.01 -0.35 -0.04 0.89 -0.17 2jecA1 LYS 118 H -0.09 0.80 0.38 -0.55 8.42 8.95 2jecA1 LYS 118 HA -0.08 0.16 1.02 -0.75 4.32 4.66 2jecA1 LYS 118 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.78 2jecA1 LYS 118 HB3 -0.05 -0.02 0.17 -0.04 1.79 1.85 2jecA1 LYS 118 HG2 -0.04 -0.04 -0.07 -0.04 1.46 1.28 2jecA1 LYS 118 HG3 -0.07 0.20 -0.12 -0.04 1.46 1.44 2jecA1 LYS 118 HD2 -0.04 0.07 -0.02 -0.04 1.69 1.66 2jecA1 LYS 118 HD3 -0.03 -0.11 0.02 -0.04 1.68 1.52 2jecA1 LYS 118 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2jecA1 LYS 118 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.85 2jecA1 THR 119 H -0.09 0.28 0.13 -0.55 8.28 8.05 2jecA1 THR 119 HA -0.18 0.18 0.93 -0.75 4.39 4.56 2jecA1 THR 119 HB -0.12 0.07 0.06 -0.04 4.32 4.29 2jecA1 THR 119 HG23 -0.19 -0.00 -0.27 -0.04 1.22 0.71 2jecA1 ASN 120 H -0.08 0.42 0.19 -0.55 8.53 8.51 2jecA1 ASN 120 HA -0.04 0.10 0.36 -0.75 4.76 4.42 2jecA1 ASN 120 HB2 -0.02 0.02 0.13 -0.04 2.88 2.97 2jecA1 ASN 120 HB3 -0.03 0.04 0.10 -0.04 2.79 2.86 2jecA1 ASN 120 HD21 -0.03 -0.02 0.04 -0.04 7.03 6.98 2jecA1 ASN 120 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 2jecA1 SER 121 H -0.05 -0.00 -0.56 -0.55 8.46 7.30 2jecA1 SER 121 HA -0.02 0.14 0.21 -0.75 4.49 4.07 2jecA1 SER 121 HB2 -0.02 0.05 0.13 -0.04 3.95 4.08 2jecA1 SER 121 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 2jecA1 ILE 122 H -0.03 0.26 -0.77 -0.55 8.25 7.17 2jecA1 ILE 122 HA -0.03 0.18 0.16 -0.75 4.18 3.73 2jecA1 ILE 122 HB -0.01 -0.04 0.17 -0.04 1.89 1.96 2jecA1 ILE 122 HG12 -0.02 0.08 0.00 -0.04 1.49 1.51 2jecA1 ILE 122 HG13 -0.01 0.02 -0.27 -0.04 1.21 0.90 2jecA1 ILE 122 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.87 2jecA1 ILE 122 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.81 2jecA1 ALA 123 H -0.02 0.06 -0.69 -0.55 8.40 7.20 2jecA1 ALA 123 HA -0.01 0.06 0.53 -0.75 4.34 4.16 2jecA1 ALA 123 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.38 2jecA1 ASP 124 H -0.01 0.09 -0.02 -0.55 8.40 7.91 2jecA1 ASP 124 HA -0.02 0.06 0.46 -0.75 4.63 4.37 2jecA1 ASP 124 HB2 -0.01 0.03 0.02 -0.04 2.71 2.70 2jecA1 ASP 124 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.72 2jecA1 ALA 125 H -0.02 0.05 0.10 -0.55 8.40 7.98 2jecA1 ALA 125 HA -0.04 0.12 0.56 -0.75 4.34 4.23 2jecA1 ALA 125 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.29 2jecA1 ASN 126 H -0.03 0.36 0.35 -0.55 8.53 8.66 2jecA1 ASN 126 HA 0.02 0.00 0.83 -0.75 4.76 4.85 2jecA1 ASN 126 HB2 -0.01 0.00 0.18 -0.04 2.88 3.01 2jecA1 ASN 126 HB3 0.05 0.00 0.08 -0.04 2.79 2.88 2jecA1 ASN 126 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 2jecA1 ASN 126 HD22 0.11 -0.01 0.02 -0.04 7.74 7.82 2jecA1 SER 127 H 0.04 0.29 0.21 -0.55 8.46 8.45 2jecA1 SER 127 HA 0.03 0.26 0.88 -0.75 4.49 4.90 2jecA1 SER 127 HB2 0.00 0.08 0.11 -0.04 3.95 4.10 2jecA1 SER 127 HB3 -0.00 -0.02 -0.25 -0.04 3.93 3.62 2jecA1 LEU 128 H 0.05 0.59 0.37 -0.55 8.37 8.83 2jecA1 LEU 128 HA 0.11 0.12 0.73 -0.75 4.35 4.56 2jecA1 LEU 128 HB2 0.18 0.02 -0.06 -0.04 1.64 1.73 2jecA1 LEU 128 HB3 0.21 -0.07 0.12 -0.04 1.64 1.86 2jecA1 LEU 128 HG 0.28 0.06 -0.01 -0.04 1.64 1.92 2jecA1 LEU 128 HD13 0.26 -0.01 -0.17 -0.04 0.93 0.97 2jecA1 LEU 128 HD23 0.22 0.01 0.03 -0.04 0.89 1.11 2jecA1 HIS 129 H 0.08 0.27 0.20 -0.55 8.41 8.41 2jecA1 HIS 129 HA -0.22 0.36 0.93 -0.75 4.63 4.94 2jecA1 HIS 129 HB2 -0.13 -0.02 0.11 -0.04 3.26 3.19 2jecA1 HIS 129 HB3 -0.08 -0.04 0.13 -0.04 3.20 3.17 2jecA1 HIS 129 HD2 -0.10 -0.03 -0.13 -0.04 6.97 6.67 2jecA1 HIS 129 HE1 -0.19 -0.07 -0.08 -0.04 7.75 7.36 2jecA1 PHE 130 H -1.07 0.50 0.34 -0.55 8.34 7.56 2jecA1 PHE 130 HA -0.59 0.15 0.39 -0.75 4.62 3.82 2jecA1 PHE 130 HB2 -0.84 0.00 0.13 -0.04 3.15 2.40 2jecA1 PHE 130 HB3 -0.73 0.06 0.10 -0.04 3.06 2.45 2jecA1 PHE 130 HD2 -1.45 0.02 -0.25 -0.04 7.28 5.55 2jecA1 PHE 130 HE2 -1.41 0.02 -0.15 -0.04 7.38 5.79 2jecA1 PHE 130 HZ -1.38 0.02 -0.12 -0.04 7.32 5.80 2jecA1 SER 131 H -0.42 0.27 0.19 -0.55 8.46 7.95 2jecA1 SER 131 HA -0.44 0.20 1.03 -0.75 4.49 4.53 2jecA1 SER 131 HB2 -0.10 -0.02 -0.15 -0.04 3.95 3.64 2jecA1 SER 131 HB3 -0.09 -0.01 0.05 -0.04 3.93 3.85 2jecA1 PHE 132 H -0.16 0.81 0.35 -0.55 8.34 8.79 2jecA1 PHE 132 HA -0.13 0.13 0.98 -0.75 4.62 4.85 2jecA1 PHE 132 HB2 -0.35 -0.08 0.16 -0.04 3.15 2.83 2jecA1 PHE 132 HB3 -0.70 0.19 0.07 -0.04 3.06 2.58 2jecA1 PHE 132 HD2 0.17 0.03 0.01 -0.04 7.28 7.46 2jecA1 PHE 132 HE2 -0.26 -0.00 -0.08 -0.04 7.38 7.00 2jecA1 PHE 132 HZ -0.12 0.02 -0.07 -0.04 7.32 7.12 2jecA1 ASN 133 H 0.02 0.12 0.17 -0.55 8.53 8.28 2jecA1 ASN 133 HA 0.05 0.14 1.07 -0.75 4.76 5.27 2jecA1 ASN 133 HB2 0.02 -0.01 0.06 -0.04 2.88 2.92 2jecA1 ASN 133 HB3 0.04 0.03 0.11 -0.04 2.79 2.93 2jecA1 ASN 133 HD21 0.02 -0.01 -0.11 -0.04 7.03 6.89 2jecA1 ASN 133 HD22 0.02 0.02 -0.08 -0.04 7.74 7.65 2jecA1 GLN 134 H -0.04 0.06 0.21 -0.55 8.47 8.15 2jecA1 GLN 134 HA 0.04 0.30 -0.10 -0.75 4.36 3.84 2jecA1 GLN 134 HB2 0.04 -0.12 0.12 -0.04 2.15 2.14 2jecA1 GLN 134 HB3 0.08 0.02 0.19 -0.04 2.02 2.27 2jecA1 GLN 134 HG2 0.13 0.08 0.16 -0.04 2.40 2.73 2jecA1 GLN 134 HG3 0.07 0.18 0.37 -0.04 2.39 2.97 2jecA1 GLN 134 HE21 0.06 -0.05 0.06 -0.04 6.97 7.00 2jecA1 GLN 134 HE22 0.07 -0.04 0.06 -0.04 7.69 7.74 2jecA1 PHE 135 H 0.26 0.67 0.23 -0.55 8.34 8.94 2jecA1 PHE 135 HA -0.02 0.07 0.94 -0.75 4.62 4.86 2jecA1 PHE 135 HB2 -0.01 0.03 -0.27 -0.04 3.15 2.86 2jecA1 PHE 135 HB3 -0.06 0.06 -0.11 -0.04 3.06 2.91 2jecA1 PHE 135 HD2 -0.08 0.11 -0.11 -0.04 7.28 7.15 2jecA1 PHE 135 HE2 0.22 -0.04 -0.43 -0.04 7.38 7.09 2jecA1 PHE 135 HZ 0.45 -0.02 -0.31 -0.04 7.32 7.39 2jecA1 SER 136 H 0.05 0.08 0.10 -0.55 8.46 8.14 2jecA1 SER 136 HA 0.05 0.10 0.52 -0.75 4.49 4.41 2jecA1 SER 136 HB2 0.03 0.06 0.06 -0.04 3.95 4.05 2jecA1 SER 136 HB3 0.02 -0.05 0.00 -0.04 3.93 3.86 2jecA1 GLN 137 H 0.05 0.12 0.12 -0.55 8.47 8.22 2jecA1 GLN 137 HA 0.06 0.17 0.31 -0.75 4.36 4.15 2jecA1 GLN 137 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 2jecA1 GLN 137 HB3 0.05 -0.02 0.02 -0.04 2.02 2.02 2jecA1 GLN 137 HG2 0.08 0.08 0.10 -0.04 2.40 2.63 2jecA1 GLN 137 HG3 0.07 0.17 -0.30 -0.04 2.39 2.30 2jecA1 GLN 137 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.93 2jecA1 GLN 137 HE22 0.09 0.09 0.02 -0.04 7.69 7.85 2jecA1 ASN 138 H 0.03 -0.04 -0.38 -0.55 8.53 7.59 2jecA1 ASN 138 HA 0.03 0.25 0.53 -0.75 4.76 4.81 2jecA1 ASN 138 HB2 0.02 -0.04 -0.08 -0.04 2.88 2.74 2jecA1 ASN 138 HB3 0.01 -0.06 0.17 -0.04 2.79 2.86 2jecA1 ASN 138 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2jecA1 ASN 138 HD22 0.01 -0.05 0.00 -0.04 7.74 7.66 2jecA1 PRO 139 HA -0.01 -0.03 0.36 -0.51 4.44 4.25 2jecA1 PRO 139 HB2 -0.04 -0.06 0.07 -0.04 2.28 2.21 2jecA1 PRO 139 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 2jecA1 PRO 139 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 2jecA1 PRO 139 HG3 0.01 0.07 -0.03 -0.04 2.03 2.04 2jecA1 PRO 139 HD2 0.02 0.14 -0.00 -0.04 3.68 3.80 2jecA1 PRO 139 HD3 0.03 0.26 -0.25 -0.04 3.65 3.65 2jecA1 LYS 140 H -0.04 0.19 0.30 -0.55 8.42 8.32 2jecA1 LYS 140 HA -0.06 0.18 0.30 -0.75 4.32 3.99 2jecA1 LYS 140 HB2 -0.08 -0.05 0.15 -0.04 1.87 1.85 2jecA1 LYS 140 HB3 -0.14 0.02 0.14 -0.04 1.79 1.77 2jecA1 LYS 140 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.41 2jecA1 LYS 140 HG3 -0.03 0.14 0.11 -0.04 1.46 1.63 2jecA1 LYS 140 HD2 -0.04 -0.03 0.06 -0.04 1.69 1.64 2jecA1 LYS 140 HD3 -0.06 -0.00 0.04 -0.04 1.68 1.62 2jecA1 LYS 140 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2jecA1 LYS 140 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.94 2jecA1 ASP 141 H -0.07 -0.01 -0.32 -0.55 8.40 7.45 2jecA1 ASP 141 HA -0.28 0.21 0.80 -0.75 4.63 4.60 2jecA1 ASP 141 HB2 -0.17 -0.05 0.20 -0.04 2.71 2.65 2jecA1 ASP 141 HB3 -0.08 0.02 0.05 -0.04 2.70 2.65 2jecA1 LEU 142 H -0.01 0.48 -0.17 -0.55 8.37 8.12 2jecA1 LEU 142 HA 0.03 0.28 1.02 -0.75 4.35 4.92 2jecA1 LEU 142 HB2 0.01 0.05 0.02 -0.04 1.64 1.68 2jecA1 LEU 142 HB3 0.06 0.03 -0.14 -0.04 1.64 1.55 2jecA1 LEU 142 HG -0.14 -0.16 -0.25 -0.04 1.64 1.05 2jecA1 LEU 142 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.82 2jecA1 LEU 142 HD23 0.24 0.02 -0.20 -0.04 0.89 0.91 2jecA1 ILE 143 H 0.02 0.71 0.17 -0.55 8.25 8.60 2jecA1 ILE 143 HA 0.01 0.14 0.81 -0.75 4.18 4.39 2jecA1 ILE 143 HB -0.06 -0.07 0.11 -0.04 1.89 1.83 2jecA1 ILE 143 HG12 -0.28 0.01 -0.07 -0.04 1.49 1.12 2jecA1 ILE 143 HG13 -0.19 -0.08 -0.26 -0.04 1.21 0.65 2jecA1 ILE 143 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.69 2jecA1 ILE 143 HD13 -0.35 0.03 -0.08 -0.04 0.88 0.44 2jecA1 LEU 144 H 0.01 0.22 0.04 -0.55 8.37 8.09 2jecA1 LEU 144 HA 0.00 0.20 0.87 -0.75 4.35 4.67 2jecA1 LEU 144 HB2 0.02 -0.01 0.09 -0.04 1.64 1.69 2jecA1 LEU 144 HB3 0.01 0.15 -0.07 -0.04 1.64 1.69 2jecA1 LEU 144 HG 0.01 0.02 -0.16 -0.04 1.64 1.47 2jecA1 LEU 144 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 2jecA1 LEU 144 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.61 2jecA1 GLN 145 H -0.00 0.68 0.39 -0.55 8.47 8.99 2jecA1 GLN 145 HA -0.01 0.17 0.89 -0.75 4.36 4.65 2jecA1 GLN 145 HB2 -0.01 -0.07 0.04 -0.04 2.15 2.07 2jecA1 GLN 145 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.96 2jecA1 GLN 145 HG2 -0.02 0.06 -0.17 -0.04 2.40 2.23 2jecA1 GLN 145 HG3 -0.00 0.03 -0.43 -0.04 2.39 1.94 2jecA1 GLN 145 HE21 -0.01 0.48 0.05 -0.04 6.97 7.45 2jecA1 GLN 145 HE22 -0.03 -0.04 -0.06 -0.04 7.69 7.52 2jecA1 GLY 146 H -0.01 0.14 0.18 -0.55 8.43 8.19 2jecA1 GLY 146 HA2 -0.02 0.01 0.40 -0.51 4.01 3.90 2jecA1 GLY 146 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 2jecA1 ASP 147 H -0.00 0.62 0.71 -0.55 8.40 9.18 2jecA1 ASP 147 HA 0.02 0.10 0.35 -0.75 4.63 4.34 2jecA1 ASP 147 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 2jecA1 ASP 147 HB3 0.05 -0.10 0.09 -0.04 2.70 2.70 2jecA1 ALA 148 H 0.02 0.15 -0.05 -0.55 8.40 7.98 2jecA1 ALA 148 HA 0.04 0.22 0.44 -0.75 4.34 4.29 2jecA1 ALA 148 HB3 -0.04 -0.06 0.01 -0.04 1.41 1.28 2jecA1 PHE 149 H -0.14 0.65 0.30 -0.55 8.34 8.59 2jecA1 PHE 149 HA -0.04 0.08 0.43 -0.75 4.62 4.34 2jecA1 PHE 149 HB2 -0.02 -0.01 0.10 -0.04 3.15 3.18 2jecA1 PHE 149 HB3 -0.02 0.17 -0.17 -0.04 3.06 2.99 2jecA1 PHE 149 HD2 -0.02 0.25 -0.23 -0.04 7.28 7.24 2jecA1 PHE 149 HE2 -0.01 -0.08 -0.14 -0.04 7.38 7.12 2jecA1 PHE 149 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 2jecA1 THR 150 H 0.09 0.27 0.16 -0.55 8.28 8.25 2jecA1 THR 150 HA -0.24 0.20 0.98 -0.75 4.39 4.58 2jecA1 THR 150 HB 0.02 0.02 -0.20 -0.04 4.32 4.12 2jecA1 THR 150 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 2jecA1 ASP 151 H -0.15 0.41 0.21 -0.55 8.40 8.31 2jecA1 ASP 151 HA 0.19 0.22 0.66 -0.75 4.63 4.95 2jecA1 ASP 151 HB2 0.11 -0.04 0.17 -0.04 2.71 2.91 2jecA1 ASP 151 HB3 -0.09 0.10 0.03 -0.04 2.70 2.70 2jecA1 SER 152 H 0.09 0.18 0.16 -0.55 8.46 8.35 2jecA1 SER 152 HA 0.06 0.16 0.43 -0.75 4.49 4.38 2jecA1 SER 152 HB2 0.05 0.04 0.09 -0.04 3.95 4.08 2jecA1 SER 152 HB3 0.06 0.04 0.12 -0.04 3.93 4.10 2jecA1 ASP 153 H 0.05 0.00 -0.24 -0.55 8.40 7.66 2jecA1 ASP 153 HA 0.05 0.19 0.61 -0.75 4.63 4.72 2jecA1 ASP 153 HB2 0.04 -0.08 -0.01 -0.04 2.71 2.62 2jecA1 ASP 153 HB3 0.05 0.06 0.10 -0.04 2.70 2.87 2jecA1 GLY 154 H 0.06 0.34 -0.52 -0.55 8.43 7.76 2jecA1 GLY 154 HA2 0.10 0.27 0.27 -0.51 4.01 4.14 2jecA1 GLY 154 HA3 0.10 0.07 0.59 -0.51 4.01 4.26 2jecA1 ASN 155 H 0.04 -0.09 -0.25 -0.55 8.53 7.68 2jecA1 ASN 155 HA 0.16 0.24 0.75 -0.75 4.76 5.15 2jecA1 ASN 155 HB2 -0.05 -0.12 -0.10 -0.04 2.88 2.56 2jecA1 ASN 155 HB3 -0.01 0.07 -0.15 -0.04 2.79 2.65 2jecA1 ASN 155 HD21 0.04 0.06 -0.07 -0.04 7.03 7.02 2jecA1 ASN 155 HD22 0.01 -0.06 -0.07 -0.04 7.74 7.58 2jecA1 LEU 156 H -0.19 0.66 0.24 -0.55 8.37 8.53 2jecA1 LEU 156 HA -0.40 0.19 0.84 -0.75 4.35 4.22 2jecA1 LEU 156 HB2 -1.45 0.01 -0.05 -0.04 1.64 0.10 2jecA1 LEU 156 HB3 -0.90 -0.01 0.15 -0.04 1.64 0.84 2jecA1 LEU 156 HG -0.36 -0.06 -0.32 -0.04 1.64 0.85 2jecA1 LEU 156 HD13 -0.29 0.06 -0.25 -0.04 0.93 0.41 2jecA1 LEU 156 HD23 -0.46 -0.01 -0.12 -0.04 0.89 0.26 2jecA1 GLN 157 H -0.54 0.82 0.31 -0.55 8.47 8.52 2jecA1 GLN 157 HA -0.21 0.04 0.79 -0.75 4.36 4.23 2jecA1 GLN 157 HB2 -1.35 0.06 0.11 -0.04 2.15 0.93 2jecA1 GLN 157 HB3 -0.26 0.14 -0.02 -0.04 2.02 1.85 2jecA1 GLN 157 HG2 -0.43 -0.04 -0.20 -0.04 2.40 1.69 2jecA1 GLN 157 HG3 -0.46 -0.01 -0.07 -0.04 2.39 1.80 2jecA1 GLN 157 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 2jecA1 GLN 157 HE22 -0.06 -0.06 -0.09 -0.04 7.69 7.45 2jecA1 LEU 158 H -0.12 0.57 0.14 -0.55 8.37 8.41 2jecA1 LEU 158 HA -0.10 0.02 0.30 -0.75 4.35 3.82 2jecA1 LEU 158 HB2 -0.09 0.03 0.05 -0.04 1.64 1.60 2jecA1 LEU 158 HB3 -0.09 0.04 -0.13 -0.04 1.64 1.42 2jecA1 LEU 158 HG -0.19 0.00 -0.13 -0.04 1.64 1.27 2jecA1 LEU 158 HD13 -0.21 -0.01 -0.25 -0.04 0.93 0.43 2jecA1 LEU 158 HD23 -0.17 0.01 -0.26 -0.04 0.89 0.43 2jecA1 THR 159 H -0.02 0.05 -0.15 -0.55 8.28 7.61 2jecA1 THR 159 HA 0.04 0.19 0.64 -0.75 4.39 4.51 2jecA1 THR 159 HB 0.03 0.02 -0.09 -0.04 4.32 4.24 2jecA1 THR 159 HG23 -0.01 -0.06 -0.55 -0.04 1.22 0.56 2jecA1 LYS 160 H 0.06 0.06 0.02 -0.55 8.42 8.01 2jecA1 LYS 160 HA 0.23 0.12 0.22 -0.75 4.32 4.13 2jecA1 LYS 160 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 2jecA1 LYS 160 HB3 0.02 0.01 -0.11 -0.04 1.79 1.67 2jecA1 LYS 160 HG2 -0.02 0.10 0.01 -0.04 1.46 1.51 2jecA1 LYS 160 HG3 0.02 -0.06 0.06 -0.04 1.46 1.45 2jecA1 LYS 160 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2jecA1 LYS 160 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.54 2jecA1 LYS 160 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.87 2jecA1 LYS 160 HE3 -0.04 0.03 0.01 -0.04 2.99 2.96 2jecA1 VAL 161 H 0.25 0.28 0.16 -0.55 8.24 8.38 2jecA1 VAL 161 HA 0.08 0.17 0.50 -0.75 4.13 4.13 2jecA1 VAL 161 HB 0.09 -0.05 -0.32 -0.04 2.12 1.80 2jecA1 VAL 161 HG13 0.08 0.02 -0.22 -0.04 0.97 0.81 2jecA1 VAL 161 HG23 0.24 0.02 -0.11 -0.04 0.95 1.06 2jecA1 SER 162 H 0.05 0.62 0.09 -0.55 8.46 8.67 2jecA1 SER 162 HA 0.01 0.15 0.59 -0.75 4.49 4.49 2jecA1 SER 162 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 2jecA1 SER 162 HB3 0.02 0.15 0.10 -0.04 3.93 4.16 2jecA1 SER 163 H 0.01 0.18 0.15 -0.55 8.46 8.25 2jecA1 SER 163 HA 0.04 0.12 0.46 -0.75 4.49 4.36 2jecA1 SER 163 HB2 0.02 0.05 0.10 -0.04 3.95 4.07 2jecA1 SER 163 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 2jecA1 SER 164 H 0.03 0.00 -0.30 -0.55 8.46 7.64 2jecA1 SER 164 HA 0.03 0.18 0.55 -0.75 4.49 4.49 2jecA1 SER 164 HB2 0.02 0.07 0.08 -0.04 3.95 4.08 2jecA1 SER 164 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 2jecA1 GLY 165 H 0.05 0.53 -0.47 -0.55 8.43 8.00 2jecA1 GLY 165 HA2 0.06 0.05 0.18 -0.51 4.01 3.80 2jecA1 GLY 165 HA3 0.05 0.15 0.59 -0.51 4.01 4.29 2jecA1 ASP 166 H 0.04 -0.07 -0.24 -0.55 8.40 7.58 2jecA1 ASP 166 HA 0.04 0.17 0.54 -0.75 4.63 4.62 2jecA1 ASP 166 HB2 0.03 0.01 -0.02 -0.04 2.71 2.69 2jecA1 ASP 166 HB3 0.03 -0.13 0.07 -0.04 2.70 2.63 2jecA1 PRO 167 HA 0.05 0.19 0.46 -0.51 4.44 4.64 2jecA1 PRO 167 HB2 0.04 0.02 -0.24 -0.04 2.28 2.07 2jecA1 PRO 167 HB3 0.05 0.03 -0.39 -0.04 2.02 1.67 2jecA1 PRO 167 HG2 0.04 -0.01 -0.07 -0.04 2.03 1.95 2jecA1 PRO 167 HG3 0.04 0.01 -0.03 -0.04 2.03 2.02 2jecA1 PRO 167 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 2jecA1 PRO 167 HD3 0.04 0.24 0.20 -0.04 3.65 4.09 2jecA1 GLN 168 H 0.04 0.55 0.20 -0.55 8.47 8.71 2jecA1 GLN 168 HA 0.02 0.14 0.88 -0.75 4.36 4.64 2jecA1 GLN 168 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.06 2jecA1 GLN 168 HB3 0.00 0.04 -0.01 -0.04 2.02 2.01 2jecA1 GLN 168 HG2 0.03 -0.02 -0.37 -0.04 2.40 2.00 2jecA1 GLN 168 HG3 0.01 -0.01 -0.19 -0.04 2.39 2.15 2jecA1 GLN 168 HE21 0.02 -0.07 -0.14 -0.04 6.97 6.74 2jecA1 GLN 168 HE22 0.03 0.21 -0.18 -0.04 7.69 7.71 2jecA1 GLY 169 H 0.00 0.09 0.07 -0.55 8.43 8.04 2jecA1 GLY 169 HA2 -0.01 0.02 0.35 -0.51 4.01 3.87 2jecA1 GLY 169 HA3 -0.02 0.11 0.27 -0.51 4.01 3.86 2jecA1 ASN 170 H -0.04 0.31 -0.07 -0.55 8.53 8.18 2jecA1 ASN 170 HA -0.04 0.00 0.30 -0.75 4.76 4.27 2jecA1 ASN 170 HB2 -0.03 0.10 -0.22 -0.04 2.88 2.70 2jecA1 ASN 170 HB3 -0.03 -0.02 0.12 -0.04 2.79 2.81 2jecA1 ASN 170 HD21 -0.07 -0.06 -0.16 -0.04 7.03 6.70 2jecA1 ASN 170 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.66 2jecA1 SER 171 H -0.02 0.03 -0.08 -0.55 8.46 7.85 2jecA1 SER 171 HA -0.01 0.22 0.95 -0.75 4.49 4.89 2jecA1 SER 171 HB2 0.00 0.18 -0.14 -0.04 3.95 3.95 2jecA1 SER 171 HB3 0.01 -0.00 0.01 -0.04 3.93 3.90 2jecA1 VAL 172 H -0.01 0.30 0.27 -0.55 8.24 8.25 2jecA1 VAL 172 HA -0.03 0.29 0.89 -0.75 4.13 4.52 2jecA1 VAL 172 HB -0.04 -0.07 -0.09 -0.04 2.12 1.88 2jecA1 VAL 172 HG13 -0.04 -0.01 -0.00 -0.04 0.97 0.88 2jecA1 VAL 172 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.78 2jecA1 GLY 173 H -0.05 0.55 0.33 -0.55 8.43 8.72 2jecA1 GLY 173 HA2 -0.03 0.06 0.45 -0.51 4.01 3.98 2jecA1 GLY 173 HA3 -0.02 0.18 0.71 -0.51 4.01 4.38 2jecA1 ARG 174 H -0.03 0.53 0.41 -0.55 8.46 8.83 2jecA1 ARG 174 HA -0.04 0.23 0.94 -0.75 4.34 4.72 2jecA1 ARG 174 HB2 0.04 -0.06 -0.06 -0.04 1.90 1.77 2jecA1 ARG 174 HB3 0.16 0.10 0.05 -0.04 1.80 2.06 2jecA1 ARG 174 HG2 -0.11 0.10 -0.18 -0.04 1.67 1.43 2jecA1 ARG 174 HG3 -0.08 -0.15 -0.38 -0.04 1.67 1.02 2jecA1 ARG 174 HD2 -0.49 -0.02 -0.20 -0.04 3.22 2.47 2jecA1 ARG 174 HD3 -0.26 0.22 -0.10 -0.04 3.22 3.04 2jecA1 ALA 175 H -0.05 0.58 0.35 -0.55 8.40 8.74 2jecA1 ALA 175 HA 0.01 0.33 0.91 -0.75 4.34 4.84 2jecA1 ALA 175 HB3 -0.06 -0.02 -0.04 -0.04 1.41 1.25 2jecA1 LEU 176 H 0.05 0.67 0.27 -0.55 8.37 8.82 2jecA1 LEU 176 HA 0.11 0.21 1.15 -0.75 4.35 5.06 2jecA1 LEU 176 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 2jecA1 LEU 176 HB3 -0.04 0.07 0.01 -0.04 1.64 1.63 2jecA1 LEU 176 HG 0.02 0.02 -0.11 -0.04 1.64 1.53 2jecA1 LEU 176 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 2jecA1 LEU 176 HD23 0.03 -0.03 -0.34 -0.04 0.89 0.51 2jecA1 PHE 177 H 0.32 0.45 0.29 -0.55 8.34 8.84 2jecA1 PHE 177 HA -0.09 0.13 0.74 -0.75 4.62 4.65 2jecA1 PHE 177 HB2 -0.61 -0.04 0.09 -0.04 3.15 2.55 2jecA1 PHE 177 HB3 -0.15 0.01 0.11 -0.04 3.06 2.99 2jecA1 PHE 177 HD2 -0.29 0.12 -0.00 -0.04 7.28 7.07 2jecA1 PHE 177 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 2jecA1 PHE 177 HZ -0.02 0.00 0.05 -0.04 7.32 7.31 2jecA1 TYR 178 H -0.83 0.51 0.29 -0.55 8.29 7.71 2jecA1 TYR 178 HA -0.22 0.05 0.11 -0.75 4.56 3.74 2jecA1 TYR 178 HB2 -0.41 0.04 -0.07 -0.04 3.06 2.58 2jecA1 TYR 178 HB3 -0.51 -0.09 0.09 -0.04 2.98 2.43 2jecA1 TYR 178 HD2 -0.15 -0.01 -0.27 -0.04 7.15 6.67 2jecA1 TYR 178 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.68 2jecA1 ALA 179 H -0.77 -0.03 -0.09 -0.55 8.40 6.97 2jecA1 ALA 179 HA 0.03 0.11 0.53 -0.75 4.34 4.26 2jecA1 ALA 179 HB3 0.25 -0.01 0.07 -0.04 1.41 1.67 2jecA1 PRO 180 HA 0.17 0.24 0.75 -0.51 4.44 5.09 2jecA1 PRO 180 HB2 0.15 -0.08 -0.01 -0.04 2.28 2.30 2jecA1 PRO 180 HB3 0.19 -0.01 0.06 -0.04 2.02 2.23 2jecA1 PRO 180 HG2 -0.14 -0.03 0.07 -0.04 2.03 1.89 2jecA1 PRO 180 HG3 -0.05 0.11 0.07 -0.04 2.03 2.13 2jecA1 PRO 180 HD2 0.00 -0.00 0.22 -0.04 3.68 3.86 2jecA1 PRO 180 HD3 -0.04 0.29 0.31 -0.04 3.65 4.17 2jecA1 VAL 181 H 0.30 0.69 0.34 -0.55 8.24 9.02 2jecA1 VAL 181 HA 0.29 0.11 0.77 -0.75 4.13 4.55 2jecA1 VAL 181 HB 0.13 -0.03 -0.02 -0.04 2.12 2.15 2jecA1 VAL 181 HG13 0.28 -0.01 -0.22 -0.04 0.97 0.98 2jecA1 VAL 181 HG23 0.12 0.03 -0.15 -0.04 0.95 0.91 2jecA1 HIS 182 H -0.02 0.15 0.05 -0.55 8.41 8.05 2jecA1 HIS 182 HA -0.99 0.23 0.89 -0.75 4.63 4.01 2jecA1 HIS 182 HB2 -1.52 0.00 0.05 -0.04 3.26 1.76 2jecA1 HIS 182 HB3 -0.49 -0.05 0.09 -0.04 3.20 2.71 2jecA1 HIS 182 HD2 -1.17 0.28 0.04 -0.04 6.97 6.06 2jecA1 HIS 182 HE1 -0.07 -0.07 -0.04 -0.04 7.75 7.52 2jecA1 ILE 183 H -0.10 0.78 0.35 -0.55 8.25 8.73 2jecA1 ILE 183 HA 0.04 0.16 0.87 -0.75 4.18 4.50 2jecA1 ILE 183 HB 0.18 -0.10 -0.01 -0.04 1.89 1.92 2jecA1 ILE 183 HG12 0.07 0.06 -0.19 -0.04 1.49 1.39 2jecA1 ILE 183 HG13 0.12 0.03 -0.18 -0.04 1.21 1.14 2jecA1 ILE 183 HG23 0.12 -0.00 -0.32 -0.04 0.93 0.68 2jecA1 ILE 183 HD13 0.06 0.00 -0.22 -0.04 0.88 0.68 2jecA1 TRP 184 H -0.10 0.37 0.25 -0.55 7.97 7.94 2jecA1 TRP 184 HA -0.17 0.03 0.19 -0.75 4.62 3.92 2jecA1 TRP 184 HB2 -0.02 0.10 -0.15 -0.04 3.23 3.11 2jecA1 TRP 184 HB3 -0.04 -0.01 -0.08 -0.04 3.23 3.07 2jecA1 TRP 184 HD1 -0.00 -0.07 -0.20 -0.04 7.22 6.91 2jecA1 TRP 184 HE1 0.00 0.03 -0.05 -0.04 10.20 10.14 2jecA1 TRP 184 HE3 -0.00 0.21 0.12 -0.04 7.59 7.88 2jecA1 TRP 184 HZ2 -0.00 0.11 -0.04 -0.04 7.44 7.47 2jecA1 TRP 184 HZ3 -0.00 -0.25 -0.17 -0.04 7.13 6.67 2jecA1 TRP 184 HH2 -0.01 0.15 -0.34 -0.04 7.19 6.95 2jecA1 GLU 185 H -1.27 0.29 0.14 -0.55 8.60 7.21 2jecA1 GLU 185 HA -0.06 0.14 0.25 -0.75 4.29 3.87 2jecA1 GLU 185 HB2 -0.06 -0.02 0.17 -0.04 2.09 2.14 2jecA1 GLU 185 HB3 -0.30 0.18 0.02 -0.04 1.99 1.85 2jecA1 GLU 185 HG2 -0.40 0.05 -0.19 -0.04 2.34 1.76 2jecA1 GLU 185 HG3 -0.42 -0.13 -0.22 -0.04 2.34 1.54 2jecA1 LYS 186 H -0.02 0.17 0.12 -0.55 8.42 8.14 2jecA1 LYS 186 HA 0.10 0.13 0.34 -0.75 4.32 4.12 2jecA1 SER 187 H -0.16 0.00 -0.26 -0.55 8.46 7.49 2jecA1 SER 187 HA -0.08 0.22 0.49 -0.75 4.49 4.37 2jecA1 SER 187 HB2 -0.09 -0.09 0.15 -0.04 3.95 3.88 2jecA1 SER 187 HB3 -0.06 0.04 0.04 -0.04 3.93 3.91 2jecA1 ALA 188 H -0.63 0.42 -0.40 -0.55 8.40 7.25 2jecA1 ALA 188 HA -0.48 0.02 0.40 -0.75 4.34 3.53 2jecA1 ALA 188 HB3 -1.88 -0.02 0.02 -0.04 1.41 -0.51 2jecA1 VAL 189 H -0.25 0.61 0.41 -0.55 8.24 8.46 2jecA1 VAL 189 HA 0.03 0.19 0.81 -0.75 4.13 4.41 2jecA1 VAL 189 HB -0.06 -0.02 -0.06 -0.04 2.12 1.94 2jecA1 VAL 189 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 2jecA1 VAL 189 HG23 -0.05 -0.00 -0.10 -0.04 0.95 0.76 2jecA1 VAL 190 H -0.07 0.31 0.26 -0.55 8.24 8.20 2jecA1 VAL 190 HA 0.27 0.09 0.62 -0.75 4.13 4.36 2jecA1 VAL 190 HB 0.05 0.17 -0.07 -0.04 2.12 2.23 2jecA1 VAL 190 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2jecA1 VAL 190 HG23 0.02 -0.04 -0.04 -0.04 0.95 0.85 2jecA1 ALA 191 H 0.33 0.14 0.27 -0.55 8.40 8.60 2jecA1 ALA 191 HA 0.11 0.34 0.99 -0.75 4.34 5.02 2jecA1 ALA 191 HB3 0.39 -0.01 0.17 -0.04 1.41 1.91 2jecA1 SER 192 H 0.10 0.65 0.45 -0.55 8.46 9.12 2jecA1 SER 192 HA 0.08 0.11 0.85 -0.75 4.49 4.78 2jecA1 SER 192 HB2 -0.07 0.11 0.21 -0.04 3.95 4.16 2jecA1 SER 192 HB3 -0.04 -0.08 0.08 -0.04 3.93 3.84 2jecA1 PHE 193 H -0.17 0.56 0.45 -0.55 8.34 8.62 2jecA1 PHE 193 HA -0.21 0.26 0.71 -0.75 4.62 4.62 2jecA1 PHE 193 HB2 -0.35 0.12 0.24 -0.04 3.15 3.12 2jecA1 PHE 193 HB3 0.07 0.02 -0.02 -0.04 3.06 3.08 2jecA1 PHE 193 HD2 0.13 -0.00 -0.28 -0.04 7.28 7.09 2jecA1 PHE 193 HE2 0.05 -0.01 -0.20 -0.04 7.38 7.19 2jecA1 PHE 193 HZ 0.18 0.02 -0.18 -0.04 7.32 7.30 2jecA1 ASP 194 H -0.24 0.57 0.46 -0.55 8.40 8.65 2jecA1 ASP 194 HA -0.17 0.25 0.66 -0.75 4.63 4.61 2jecA1 ASP 194 HB2 -0.19 0.08 0.26 -0.04 2.71 2.83 2jecA1 ASP 194 HB3 -0.12 0.00 0.15 -0.04 2.70 2.68 2jecA1 ALA 195 H -0.25 0.71 0.45 -0.55 8.40 8.77 2jecA1 ALA 195 HA -0.02 0.27 1.01 -0.75 4.34 4.84 2jecA1 ALA 195 HB3 -0.18 0.01 0.05 -0.04 1.41 1.24 2jecA1 THR 196 H 0.16 0.57 0.40 -0.55 8.28 8.86 2jecA1 THR 196 HA 0.04 0.35 1.01 -0.75 4.39 5.03 2jecA1 THR 196 HB 0.13 -0.08 0.11 -0.04 4.32 4.43 2jecA1 THR 196 HG23 0.08 0.01 -0.06 -0.04 1.22 1.21 2jecA1 PHE 197 H -0.17 0.49 0.41 -0.55 8.34 8.52 2jecA1 PHE 197 HA 0.28 0.14 0.43 -0.75 4.62 4.72 2jecA1 PHE 197 HB2 0.18 0.18 0.35 -0.04 3.15 3.82 2jecA1 PHE 197 HB3 0.19 0.02 0.20 -0.04 3.06 3.42 2jecA1 PHE 197 HD2 0.10 0.04 -0.25 -0.04 7.28 7.13 2jecA1 PHE 197 HE2 -0.09 -0.03 -0.15 -0.04 7.38 7.07 2jecA1 PHE 197 HZ -0.18 -0.01 -0.19 -0.04 7.32 6.90 2jecA1 THR 198 H 0.37 0.34 0.32 -0.55 8.28 8.76 2jecA1 THR 198 HA 0.08 0.35 1.14 -0.75 4.39 5.20 2jecA1 THR 198 HB 0.02 0.09 0.18 -0.04 4.32 4.57 2jecA1 THR 198 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 2jecA1 PHE 199 H -0.18 0.61 0.41 -0.55 8.34 8.63 2jecA1 PHE 199 HA 0.17 0.30 1.08 -0.75 4.62 5.42 2jecA1 PHE 199 HB2 0.20 0.04 -0.05 -0.04 3.15 3.30 2jecA1 PHE 199 HB3 0.40 0.00 -0.35 -0.04 3.06 3.08 2jecA1 PHE 199 HD2 0.07 -0.00 -0.31 -0.04 7.28 7.00 2jecA1 PHE 199 HE2 0.12 0.01 -0.18 -0.04 7.38 7.29 2jecA1 PHE 199 HZ 0.15 0.02 -0.10 -0.04 7.32 7.35 2jecA1 LEU 200 H 0.28 0.63 0.19 -0.55 8.37 8.93 2jecA1 LEU 200 HA 0.12 0.23 0.74 -0.75 4.35 4.68 2jecA1 LEU 200 HB2 0.07 0.02 -0.16 -0.04 1.64 1.53 2jecA1 LEU 200 HB3 0.11 -0.04 0.05 -0.04 1.64 1.71 2jecA1 LEU 200 HG 0.10 -0.08 -0.39 -0.04 1.64 1.23 2jecA1 LEU 200 HD13 0.07 0.04 -0.32 -0.04 0.93 0.68 2jecA1 LEU 200 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 2jecA1 ILE 201 H 0.37 0.28 0.06 -0.55 8.25 8.41 2jecA1 ILE 201 HA 0.19 0.40 0.93 -0.75 4.18 4.95 2jecA1 ILE 201 HB 0.40 -0.04 0.13 -0.04 1.89 2.34 2jecA1 ILE 201 HG12 0.21 0.22 0.06 -0.04 1.49 1.94 2jecA1 ILE 201 HG13 0.46 -0.12 -0.18 -0.04 1.21 1.33 2jecA1 ILE 201 HG23 0.16 0.01 -0.14 -0.04 0.93 0.91 2jecA1 ILE 201 HD13 0.35 -0.02 -0.10 -0.04 0.88 1.07 2jecA1 LYS 202 H 0.10 0.18 0.22 -0.55 8.42 8.38 2jecA1 LYS 202 HA 0.06 0.11 0.81 -0.75 4.32 4.54 2jecA1 LYS 202 HB2 0.06 -0.02 0.07 -0.04 1.87 1.94 2jecA1 LYS 202 HB3 0.04 0.07 0.04 -0.04 1.79 1.90 2jecA1 LYS 202 HG2 0.06 0.04 -0.03 -0.04 1.46 1.48 2jecA1 LYS 202 HG3 0.07 -0.05 -0.22 -0.04 1.46 1.22 2jecA1 LYS 202 HD2 0.04 0.03 -0.01 -0.04 1.69 1.71 2jecA1 LYS 202 HD3 0.05 0.03 -0.04 -0.04 1.68 1.68 2jecA1 LYS 202 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 2jecA1 LYS 202 HE3 0.05 0.02 -0.00 -0.04 2.99 3.02 2jecA1 SER 203 H 0.03 0.32 0.14 -0.55 8.46 8.40 2jecA1 SER 203 HA 0.04 0.10 0.60 -0.75 4.49 4.47 2jecA1 SER 203 HB2 0.04 0.02 0.05 -0.04 3.95 4.03 2jecA1 SER 203 HB3 0.02 0.05 0.01 -0.04 3.93 3.96 2jecA1 PRO 204 HA 0.01 0.20 0.76 -0.51 4.44 4.89 2jecA1 PRO 204 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2jecA1 PRO 204 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 2jecA1 PRO 204 HG2 0.02 0.02 -0.05 -0.04 2.03 1.99 2jecA1 PRO 204 HG3 0.02 0.06 0.01 -0.04 2.03 2.08 2jecA1 PRO 204 HD2 0.03 0.09 0.13 -0.04 3.68 3.89 2jecA1 PRO 204 HD3 0.03 0.12 0.09 -0.04 3.65 3.85 2jecA1 ASP 205 H 0.01 0.08 -0.17 -0.55 8.40 7.77 2jecA1 ASP 205 HA -0.03 0.10 0.54 -0.75 4.63 4.48 2jecA1 ASP 205 HB2 -0.00 0.11 -0.03 -0.04 2.71 2.74 2jecA1 ASP 205 HB3 -0.11 -0.04 -0.16 -0.04 2.70 2.34 2jecA1 ARG 206 H -0.09 0.11 0.13 -0.55 8.46 8.06 2jecA1 ARG 206 HA -0.06 0.00 0.43 -0.75 4.34 3.96 2jecA1 ARG 206 HB2 -0.08 -0.02 0.16 -0.04 1.90 1.92 2jecA1 ARG 206 HB3 -0.14 -0.01 0.01 -0.04 1.80 1.62 2jecA1 ARG 206 HG2 -0.05 0.00 -0.00 -0.04 1.67 1.57 2jecA1 ARG 206 HG3 -0.04 0.02 0.07 -0.04 1.67 1.67 2jecA1 ARG 206 HD2 -0.06 -0.02 0.00 -0.04 3.22 3.11 2jecA1 ARG 206 HD3 -0.03 0.00 0.01 -0.04 3.22 3.15 2jecA1 GLU 207 H -0.25 0.03 -0.26 -0.55 8.60 7.57 2jecA1 GLU 207 HA -0.03 0.30 0.85 -0.75 4.29 4.65 2jecA1 GLU 207 HB2 -0.25 -0.10 0.13 -0.04 2.09 1.83 2jecA1 GLU 207 HB3 0.12 0.11 0.05 -0.04 1.99 2.23 2jecA1 GLU 207 HG2 -0.04 0.11 -0.09 -0.04 2.34 2.28 2jecA1 GLU 207 HG3 -0.16 -0.19 -0.25 -0.04 2.34 1.70 2jecA1 PRO 208 HA 0.04 0.10 0.39 -0.51 4.44 4.46 2jecA1 PRO 208 HB2 0.04 -0.03 -0.16 -0.04 2.28 2.09 2jecA1 PRO 208 HB3 0.04 0.02 0.00 -0.04 2.02 2.05 2jecA1 PRO 208 HG2 -0.02 -0.02 -0.02 -0.04 2.03 1.93 2jecA1 PRO 208 HG3 -0.00 0.11 -0.03 -0.04 2.03 2.06 2jecA1 PRO 208 HD2 -0.01 0.12 0.10 -0.04 3.68 3.84 2jecA1 PRO 208 HD3 -0.03 0.31 -0.29 -0.04 3.65 3.59 2jecA1 ALA 209 H 0.07 0.30 -0.11 -0.55 8.40 8.11 2jecA1 ALA 209 HA 0.14 0.09 0.25 -0.75 4.34 4.07 2jecA1 ALA 209 HB3 -0.07 0.01 -0.20 -0.04 1.41 1.11 2jecA1 ASP 210 H 0.04 0.63 0.29 -0.55 8.40 8.81 2jecA1 ASP 210 HA 0.12 -0.01 0.33 -0.75 4.63 4.31 2jecA1 ASP 210 HB2 0.02 0.07 -0.20 -0.04 2.71 2.56 2jecA1 ASP 210 HB3 0.06 0.12 -0.20 -0.04 2.70 2.65 2jecA1 GLY 211 H 0.06 0.30 0.24 -0.55 8.43 8.48 2jecA1 GLY 211 HA2 0.13 0.01 0.34 -0.51 4.01 3.98 2jecA1 GLY 211 HA3 0.08 0.27 1.06 -0.51 4.01 4.91 2jecA1 ILE 212 H -0.04 0.47 0.38 -0.55 8.25 8.51 2jecA1 ILE 212 HA -0.08 0.30 1.06 -0.75 4.18 4.71 2jecA1 ILE 212 HB -0.16 -0.10 0.05 -0.04 1.89 1.64 2jecA1 ILE 212 HG12 -0.05 0.08 -0.07 -0.04 1.49 1.41 2jecA1 ILE 212 HG13 -0.01 -0.14 -0.36 -0.04 1.21 0.67 2jecA1 ILE 212 HG23 -0.26 0.03 -0.10 -0.04 0.93 0.56 2jecA1 ILE 212 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 2jecA1 THR 213 H -0.12 0.65 0.37 -0.55 8.28 8.64 2jecA1 THR 213 HA 0.01 0.22 1.10 -0.75 4.39 4.97 2jecA1 THR 213 HB 0.04 0.12 -0.07 -0.04 4.32 4.37 2jecA1 THR 213 HG23 -0.04 -0.01 -0.34 -0.04 1.22 0.79 2jecA1 PHE 214 H 0.23 0.40 0.33 -0.55 8.34 8.75 2jecA1 PHE 214 HA -0.15 0.33 0.91 -0.75 4.62 4.96 2jecA1 PHE 214 HB2 0.09 -0.01 0.13 -0.04 3.15 3.32 2jecA1 PHE 214 HB3 0.20 -0.08 0.17 -0.04 3.06 3.31 2jecA1 PHE 214 HD2 0.12 -0.03 -0.08 -0.04 7.28 7.25 2jecA1 PHE 214 HE2 0.29 -0.04 -0.12 -0.04 7.38 7.47 2jecA1 PHE 214 HZ 0.07 -0.03 -0.10 -0.04 7.32 7.22 2jecA1 PHE 215 H -0.79 0.64 0.27 -0.55 8.34 7.91 2jecA1 PHE 215 HA -0.30 0.23 1.04 -0.75 4.62 4.84 2jecA1 PHE 215 HB2 -0.20 0.09 -0.05 -0.04 3.15 2.94 2jecA1 PHE 215 HB3 -0.20 -0.07 -0.40 -0.04 3.06 2.36 2jecA1 PHE 215 HD2 -0.23 -0.00 -0.45 -0.04 7.28 6.57 2jecA1 PHE 215 HE2 -0.17 0.05 -0.45 -0.04 7.38 6.77 2jecA1 PHE 215 HZ -0.13 0.02 -0.31 -0.04 7.32 6.86 2jecA1 ILE 216 H -0.05 0.71 0.39 -0.55 8.25 8.75 2jecA1 ILE 216 HA -0.37 0.25 0.97 -0.75 4.18 4.28 2jecA1 ILE 216 HB -0.10 -0.06 0.12 -0.04 1.89 1.81 2jecA1 ILE 216 HG12 -0.39 0.03 -0.11 -0.04 1.49 0.98 2jecA1 ILE 216 HG13 -0.41 -0.09 -0.48 -0.04 1.21 0.19 2jecA1 ILE 216 HG23 -0.12 0.00 -0.10 -0.04 0.93 0.68 2jecA1 ILE 216 HD13 -0.28 -0.02 -0.15 -0.04 0.88 0.39 2jecA1 ALA 217 H -0.10 0.64 0.34 -0.55 8.40 8.72 2jecA1 ALA 217 HA 0.03 0.39 0.96 -0.75 4.34 4.96 2jecA1 ALA 217 HB3 0.12 -0.03 -0.07 -0.04 1.41 1.39 2jecA1 ASN 218 H 0.03 0.16 0.27 -0.55 8.53 8.45 2jecA1 ASN 218 HA 0.06 0.15 0.66 -0.75 4.76 4.87 2jecA1 ASN 218 HB2 0.03 -0.05 0.07 -0.04 2.88 2.88 2jecA1 ASN 218 HB3 0.04 0.08 0.21 -0.04 2.79 3.08 2jecA1 ASN 218 HD21 0.00 0.07 -0.13 -0.04 7.03 6.93 2jecA1 ASN 218 HD22 0.01 -0.03 -0.20 -0.04 7.74 7.47 2jecA1 THR 219 H 0.06 0.18 0.14 -0.55 8.28 8.11 2jecA1 THR 219 HA 0.01 0.07 0.16 -0.75 4.39 3.88 2jecA1 THR 219 HB -0.03 0.08 -0.03 -0.04 4.32 4.30 2jecA1 THR 219 HG23 0.10 0.05 -0.24 -0.04 1.22 1.08 2jecA1 ASP 220 H -0.00 -0.00 -0.39 -0.55 8.40 7.46 2jecA1 ASP 220 HA -0.04 0.21 0.51 -0.75 4.63 4.55 2jecA1 ASP 220 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 2jecA1 ASP 220 HB3 -0.03 -0.03 -0.02 -0.04 2.70 2.58 2jecA1 THR 221 H 0.00 0.36 -0.63 -0.55 8.28 7.46 2jecA1 THR 221 HA -0.01 -0.05 0.27 -0.75 4.39 3.85 2jecA1 THR 221 HB 0.04 0.02 0.00 -0.04 4.32 4.35 2jecA1 THR 221 HG23 0.09 0.00 -0.19 -0.04 1.22 1.08 2jecA1 SER 222 H -0.03 0.23 0.15 -0.55 8.46 8.27 2jecA1 SER 222 HA -0.02 0.12 0.64 -0.75 4.49 4.47 2jecA1 SER 222 HB2 -0.03 -0.07 0.01 -0.04 3.95 3.82 2jecA1 SER 222 HB3 -0.03 0.13 -0.20 -0.04 3.93 3.79 2jecA1 ILE 223 H -0.05 0.06 0.02 -0.55 8.25 7.74 2jecA1 ILE 223 HA -0.13 0.26 0.32 -0.75 4.18 3.89 2jecA1 ILE 223 HB -0.05 -0.07 0.06 -0.04 1.89 1.78 2jecA1 ILE 223 HG12 -0.10 0.14 -0.10 -0.04 1.49 1.39 2jecA1 ILE 223 HG13 -0.06 -0.05 -0.03 -0.04 1.21 1.03 2jecA1 ILE 223 HG23 -0.07 0.03 -0.20 -0.04 0.93 0.65 2jecA1 ILE 223 HD13 -0.04 -0.03 -0.22 -0.04 0.88 0.55 2jecA1 PRO 224 HA -0.04 0.03 0.32 -0.51 4.44 4.23 2jecA1 PRO 224 HB2 -0.04 0.06 -0.48 -0.04 2.28 1.78 2jecA1 PRO 224 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.88 2jecA1 PRO 224 HG2 -0.14 -0.03 -0.72 -0.04 2.03 1.10 2jecA1 PRO 224 HG3 -0.11 0.06 -0.09 -0.04 2.03 1.84 2jecA1 PRO 224 HD2 -0.14 -0.04 -0.33 -0.04 3.68 3.12 2jecA1 PRO 224 HD3 -0.18 0.27 0.09 -0.04 3.65 3.79 2jecA1 SER 225 H -0.03 0.12 0.10 -0.55 8.46 8.12 2jecA1 SER 225 HA -0.03 0.00 0.58 -0.75 4.49 4.30 2jecA1 SER 225 HB2 -0.02 0.04 0.13 -0.04 3.95 4.05 2jecA1 SER 225 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 2jecA1 GLY 226 H -0.02 0.09 0.14 -0.55 8.43 8.09 2jecA1 GLY 226 HA2 -0.02 -0.05 0.29 -0.51 4.01 3.72 2jecA1 GLY 226 HA3 -0.01 0.20 0.36 -0.51 4.01 4.05 2jecA1 SER 227 H -0.03 0.23 -0.25 -0.55 8.46 7.86 2jecA1 SER 227 HA -0.00 0.30 0.46 -0.75 4.49 4.49 2jecA1 SER 227 HB2 -0.08 -0.26 -0.18 -0.04 3.95 3.39 2jecA1 SER 227 HB3 -0.05 0.10 -0.41 -0.04 3.93 3.53 2jecA1 GLY 228 H -0.02 0.04 -0.47 -0.55 8.43 7.43 2jecA1 GLY 228 HA2 -0.03 0.09 0.27 -0.51 4.01 3.82 2jecA1 GLY 228 HA3 -0.03 0.04 0.19 -0.51 4.01 3.71 2jecA1 GLY 229 H -0.03 0.30 0.13 -0.55 8.43 8.29 2jecA1 GLY 229 HA2 -0.03 0.03 0.06 -0.51 4.01 3.56 2jecA1 GLY 229 HA3 -0.03 -0.03 0.20 -0.51 4.01 3.64 2jecA1 ARG 230 H 0.02 0.14 0.14 -0.55 8.46 8.20 2jecA1 ARG 230 HA 0.09 0.05 0.17 -0.75 4.34 3.89 2jecA1 ARG 230 HB2 0.09 0.05 0.07 -0.04 1.90 2.07 2jecA1 ARG 230 HB3 0.10 -0.06 0.09 -0.04 1.80 1.89 2jecA1 ARG 230 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 2jecA1 ARG 230 HG3 0.04 0.08 -0.24 -0.04 1.67 1.50 2jecA1 ARG 230 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 2jecA1 ARG 230 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.16 2jecA1 LEU 231 H 0.03 0.40 -0.53 -0.55 8.37 7.71 2jecA1 LEU 231 HA 0.10 0.14 0.55 -0.75 4.35 4.39 2jecA1 LEU 231 HB2 0.03 0.08 -0.14 -0.04 1.64 1.57 2jecA1 LEU 231 HB3 0.11 -0.05 0.06 -0.04 1.64 1.72 2jecA1 LEU 231 HG 0.03 -0.08 -0.18 -0.04 1.64 1.38 2jecA1 LEU 231 HD13 0.04 0.05 -0.31 -0.04 0.93 0.67 2jecA1 LEU 231 HD23 0.05 0.00 -0.30 -0.04 0.89 0.60 2jecA1 LEU 232 H 0.01 0.46 -0.38 -0.55 8.37 7.92 2jecA1 LEU 232 HA -0.03 -0.00 0.07 -0.75 4.35 3.63 2jecA1 LEU 232 HB2 -0.01 0.10 -0.44 -0.04 1.64 1.25 2jecA1 LEU 232 HB3 -0.05 -0.07 -0.16 -0.04 1.64 1.32 2jecA1 LEU 232 HG 0.06 0.19 -0.41 -0.04 1.64 1.43 2jecA1 LEU 232 HD13 0.05 -0.02 -0.25 -0.04 0.93 0.67 2jecA1 LEU 232 HD23 0.03 0.02 -0.31 -0.04 0.89 0.59 2jecA1 GLY 233 H -0.07 0.59 -0.34 -0.55 8.43 8.06 2jecA1 GLY 233 HA2 -0.12 -0.02 0.09 -0.51 4.01 3.45 2jecA1 GLY 233 HA3 -0.16 0.00 0.32 -0.51 4.01 3.66 2jecA1 LEU 234 H -0.20 0.44 -0.26 -0.55 8.37 7.80 2jecA1 LEU 234 HA -0.57 0.20 0.74 -0.75 4.35 3.97 2jecA1 LEU 234 HB2 -0.56 0.10 -0.15 -0.04 1.64 0.99 2jecA1 LEU 234 HB3 -1.17 -0.08 -0.24 -0.04 1.64 0.12 2jecA1 LEU 234 HG -0.39 0.21 -0.38 -0.04 1.64 1.03 2jecA1 LEU 234 HD13 -0.20 -0.03 -0.28 -0.04 0.93 0.37 2jecA1 LEU 234 HD23 -1.12 0.00 -0.31 -0.04 0.89 -0.58 2jecA1 PHE 235 H -0.08 0.22 0.06 -0.55 8.34 7.98 2jecA1 PHE 235 HA -0.06 0.22 0.82 -0.75 4.62 4.85 2jecA1 PHE 235 HB2 -0.04 -0.00 0.00 -0.04 3.15 3.07 2jecA1 PHE 235 HB3 -0.04 0.04 0.05 -0.04 3.06 3.07 2jecA1 PHE 235 HD2 -0.05 0.08 -0.14 -0.04 7.28 7.14 2jecA1 PHE 235 HE2 -0.04 -0.01 -0.36 -0.04 7.38 6.93 2jecA1 PHE 235 HZ -0.03 -0.04 -0.43 -0.04 7.32 6.78 2jecA1 PRO 236 HA 0.02 0.24 0.45 -0.51 4.44 4.64 2jecA1 PRO 236 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 2jecA1 PRO 236 HB3 0.01 -0.01 0.05 -0.04 2.02 2.02 2jecA1 PRO 236 HG2 0.05 0.00 -0.00 -0.04 2.03 2.04 2jecA1 PRO 236 HG3 0.04 0.02 0.06 -0.04 2.03 2.10 2jecA1 PRO 236 HD2 0.20 0.11 0.19 -0.04 3.68 4.13 2jecA1 PRO 236 HD3 0.08 0.17 0.18 -0.04 3.65 4.04 2jecA1 ASP 237 H 0.09 0.27 -0.10 -0.55 8.40 8.12 2jecA1 ASP 237 HA 0.02 0.16 0.50 -0.75 4.63 4.56 2jecA1 ASP 237 HB2 -0.00 -0.11 0.09 -0.04 2.71 2.65 2jecA1 ASP 237 HB3 0.01 0.16 -0.09 -0.04 2.70 2.73 2jecA1 ALA 238 H -0.01 0.16 0.06 -0.55 8.40 8.06 2jecA1 ALA 238 HA -0.07 0.20 0.74 -0.75 4.34 4.45 2jecA1 ALA 238 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2jecA1 ASN 239 H -0.05 0.04 -0.40 -0.55 8.53 7.57 2jecA1 ASN 239 HA -0.05 0.15 0.29 -0.75 4.76 4.40 2jecA1 ASN 239 HB2 -0.05 0.03 0.02 -0.04 2.88 2.85 2jecA1 ASN 239 HB3 -0.04 0.07 0.05 -0.04 2.79 2.82 2jecA1 ASN 239 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 2jecA1 ASN 239 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72