============================================================================= 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. PHE 5 1.000 -11.062 -13.401 5.623 -99.200 -91.000 HIS 6 0.900 -17.606 -11.624 14.118 -99.200 -91.000 HIS 17 0.900 -17.337 -4.998 10.050 -99.200 -91.000 TYR 27 0.840 -7.815 -10.384 -1.352 -99.200 -91.000 PHE 28 1.000 -12.306 -4.029 -0.877 -99.200 -91.000 HIS 38 0.900 -6.700 12.232 -4.701 -99.200 -91.000 TYR 58 0.840 -9.630 27.695 -11.305 -99.200 -91.000 PHE 61 1.000 -16.491 20.488 -8.710 -99.200 -91.000 PHE 74 1.000 -20.500 7.409 5.722 -99.200 -91.000 PHE 75 1.000 -13.392 7.528 3.202 -99.200 -91.000 TRP 87 1.040 -11.200 -5.891 -5.372 -99.200 -91.000 TRP6 87 1.020 -9.587 -7.600 -5.170 -99.200 -91.000 PHE 94 1.000 -33.840 -5.116 -7.298 -99.200 -91.000 TYR 99 0.840 -29.337 0.198 -14.272 -99.200 -91.000 PHE 112 1.000 -29.324 -7.083 -0.904 -99.200 -91.000 TYR 116 0.840 -34.311 5.257 5.699 -99.200 -91.000 HIS 119 0.900 -28.125 3.249 11.552 -99.200 -91.000 TRP 120 1.040 -24.660 3.783 4.205 -99.200 -91.000 TRP6 120 1.020 -23.779 3.796 2.018 -99.200 -91.000 PHE 121 1.000 -30.313 -2.399 7.561 -99.200 -91.000 TRP 130 1.040 -29.248 -14.023 -0.140 -99.200 -91.000 TRP6 130 1.020 -28.052 -12.373 -1.323 -99.200 -91.000 PHE 131 1.000 -25.398 -15.935 7.405 -99.200 -91.000 TYR 147 0.840 -37.240 -11.006 6.127 -99.200 -91.000 PHE 151 1.000 -33.860 -6.683 4.241 -99.200 -91.000 TYR 160 0.840 -32.618 1.007 4.509 -99.200 -91.000 PHE 163 1.000 -25.976 2.210 -3.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jriA1 MET 1 HA -0.03 -0.08 0.05 -0.75 4.52 3.70 2jriA1 MET 1 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 2jriA1 MET 1 HB3 -0.02 0.02 0.06 -0.04 2.03 2.06 2jriA1 MET 1 HG2 -0.02 -0.01 -0.02 -0.04 2.63 2.53 2jriA1 MET 1 HG3 -0.00 -0.01 0.00 -0.04 2.56 2.51 2jriA1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jriA1 GLU 2 H -0.04 0.08 -0.06 -0.55 8.60 8.03 2jriA1 GLU 2 HA -0.03 0.21 0.76 -0.75 4.29 4.47 2jriA1 GLU 2 HB2 -0.05 -0.21 0.20 -0.04 2.09 1.99 2jriA1 GLU 2 HB3 -0.04 0.02 0.07 -0.04 1.99 2.00 2jriA1 GLU 2 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 2jriA1 GLU 2 HG3 -0.03 0.08 -0.11 -0.04 2.34 2.24 2jriA1 SER 3 H -0.07 0.10 0.05 -0.55 8.46 8.00 2jriA1 SER 3 HA -0.14 0.22 0.81 -0.75 4.49 4.63 2jriA1 SER 3 HB2 -0.12 -0.09 0.21 -0.04 3.95 3.92 2jriA1 SER 3 HB3 -0.17 0.05 0.07 -0.04 3.93 3.83 2jriA1 ILE 4 H -0.13 0.43 0.04 -0.55 8.25 8.03 2jriA1 ILE 4 HA -0.08 0.05 0.82 -0.75 4.18 4.21 2jriA1 ILE 4 HB -0.03 0.07 -0.08 -0.04 1.89 1.81 2jriA1 ILE 4 HG12 -0.06 -0.02 -0.19 -0.04 1.49 1.18 2jriA1 ILE 4 HG13 -0.06 -0.14 -0.70 -0.04 1.21 0.27 2jriA1 ILE 4 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 2jriA1 ILE 4 HD13 -0.06 0.04 -0.11 -0.04 0.88 0.70 2jriA1 PHE 5 H 0.19 0.16 0.09 -0.55 8.34 8.22 2jriA1 PHE 5 HA 0.03 0.07 0.52 -0.75 4.62 4.48 2jriA1 PHE 5 HB2 0.01 0.17 0.31 -0.04 3.15 3.61 2jriA1 PHE 5 HB3 0.03 0.04 0.13 -0.04 3.06 3.23 2jriA1 PHE 5 HD2 -0.03 0.06 0.10 -0.04 7.28 7.38 2jriA1 PHE 5 HE2 -0.09 -0.00 0.04 -0.04 7.38 7.29 2jriA1 PHE 5 HZ -0.13 0.05 0.03 -0.04 7.32 7.23 2jriA1 HIS 6 H 0.13 0.44 0.21 -0.55 8.41 8.65 2jriA1 HIS 6 HA 0.13 0.20 0.84 -0.75 4.63 5.04 2jriA1 HIS 6 HB2 0.04 -0.03 -0.12 -0.04 3.26 3.12 2jriA1 HIS 6 HB3 0.02 0.01 0.18 -0.04 3.20 3.36 2jriA1 HIS 6 HD2 0.13 0.06 -0.04 -0.04 6.97 7.07 2jriA1 HIS 6 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 2jriA1 GLU 7 H 0.21 0.24 -0.06 -0.55 8.60 8.45 2jriA1 GLU 7 HA -0.08 0.14 0.77 -0.75 4.29 4.36 2jriA1 GLU 7 HB2 0.10 0.03 -0.01 -0.04 2.09 2.16 2jriA1 GLU 7 HB3 -0.08 0.02 -0.11 -0.04 1.99 1.78 2jriA1 GLU 7 HG2 0.09 -0.03 -0.15 -0.04 2.34 2.21 2jriA1 GLU 7 HG3 0.07 -0.02 -0.05 -0.04 2.34 2.30 2jriA1 LYS 8 H -0.15 0.18 0.17 -0.55 8.42 8.07 2jriA1 LYS 8 HA -0.27 0.21 0.94 -0.75 4.32 4.44 2jriA1 LYS 8 HB2 -0.22 0.07 -0.09 -0.04 1.87 1.59 2jriA1 LYS 8 HB3 -0.13 -0.03 0.07 -0.04 1.79 1.66 2jriA1 LYS 8 HG2 -0.07 -0.02 -0.04 -0.04 1.46 1.29 2jriA1 LYS 8 HG3 -0.07 -0.02 -0.20 -0.04 1.46 1.13 2jriA1 LYS 8 HD2 -0.08 -0.07 0.21 -0.04 1.69 1.70 2jriA1 LYS 8 HD3 -0.04 0.02 0.02 -0.04 1.68 1.63 2jriA1 LYS 8 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2jriA1 LYS 8 HE3 0.02 0.14 0.06 -0.04 2.99 3.16 2jriA1 GLN 9 H -0.14 0.34 0.22 -0.55 8.47 8.35 2jriA1 GLN 9 HA -0.05 0.11 0.48 -0.75 4.36 4.14 2jriA1 GLN 9 HB2 -0.02 0.04 0.01 -0.04 2.15 2.14 2jriA1 GLN 9 HB3 -0.06 0.13 -0.12 -0.04 2.02 1.93 2jriA1 GLN 9 HG2 -0.23 -0.01 -0.34 -0.04 2.40 1.78 2jriA1 GLN 9 HG3 -0.04 -0.04 -0.23 -0.04 2.39 2.03 2jriA1 GLN 9 HE21 0.04 -0.00 -0.37 -0.04 6.97 6.59 2jriA1 GLN 9 HE22 0.07 0.42 -0.27 -0.04 7.69 7.86 2jriA1 GLU 10 H -0.01 0.32 0.16 -0.55 8.60 8.52 2jriA1 GLU 10 HA 0.01 0.03 0.52 -0.75 4.29 4.10 2jriA1 GLU 10 HB2 0.00 0.02 -0.32 -0.04 2.09 1.75 2jriA1 GLU 10 HB3 0.00 0.02 -0.08 -0.04 1.99 1.89 2jriA1 GLU 10 HG2 0.02 -0.19 0.12 -0.04 2.34 2.25 2jriA1 GLU 10 HG3 0.03 0.16 0.09 -0.04 2.34 2.58 2jriA1 GLY 11 H 0.01 0.05 0.09 -0.55 8.43 8.04 2jriA1 GLY 11 HA2 -0.00 -0.04 0.39 -0.51 4.01 3.84 2jriA1 GLY 11 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 2jriA1 SER 12 H -0.02 -0.00 0.09 -0.55 8.46 7.99 2jriA1 SER 12 HA -0.04 -0.08 0.26 -0.75 4.49 3.89 2jriA1 SER 12 HB2 -0.00 0.34 -0.12 -0.04 3.95 4.13 2jriA1 SER 12 HB3 -0.00 -0.10 0.07 -0.04 3.93 3.86 2jriA1 LEU 13 H 0.03 0.17 0.06 -0.55 8.37 8.08 2jriA1 LEU 13 HA 0.11 0.26 0.49 -0.75 4.35 4.44 2jriA1 LEU 13 HB2 0.04 0.30 -0.34 -0.04 1.64 1.60 2jriA1 LEU 13 HB3 0.07 -0.11 0.22 -0.04 1.64 1.78 2jriA1 LEU 13 HG 0.06 0.03 0.03 -0.04 1.64 1.71 2jriA1 LEU 13 HD13 0.13 -0.02 0.12 -0.04 0.93 1.12 2jriA1 LEU 13 HD23 0.03 0.03 0.06 -0.04 0.89 0.98 2jriA1 CYS 14 H 0.04 0.06 -0.38 -0.55 8.50 7.68 2jriA1 CYS 14 HA 0.07 0.17 0.23 -0.75 4.58 4.30 2jriA1 CYS 14 HB2 -0.05 0.01 -0.02 -0.04 2.97 2.86 2jriA1 CYS 14 HB3 0.00 0.04 0.03 -0.04 2.97 3.00 2jriA1 ALA 15 H 0.14 0.12 -0.23 -0.55 8.40 7.89 2jriA1 ALA 15 HA -0.03 0.10 0.38 -0.75 4.34 4.04 2jriA1 ALA 15 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 2jriA1 GLN 16 H 0.09 0.37 -0.46 -0.55 8.47 7.93 2jriA1 GLN 16 HA 0.04 0.00 0.28 -0.75 4.36 3.93 2jriA1 GLN 16 HB2 0.08 -0.08 0.11 -0.04 2.15 2.22 2jriA1 GLN 16 HB3 0.08 0.27 0.07 -0.04 2.02 2.40 2jriA1 GLN 16 HG2 0.08 0.01 -0.05 -0.04 2.40 2.41 2jriA1 GLN 16 HG3 0.07 -0.12 0.01 -0.04 2.39 2.30 2jriA1 GLN 16 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 2jriA1 GLN 16 HE22 0.03 0.05 -0.02 -0.04 7.69 7.71 2jriA1 HIS 17 H 0.14 0.30 -0.50 -0.55 8.41 7.80 2jriA1 HIS 17 HA 0.05 0.18 0.63 -0.75 4.63 4.73 2jriA1 HIS 17 HB2 0.04 0.00 -0.13 -0.04 3.26 3.14 2jriA1 HIS 17 HB3 0.05 0.02 -0.03 -0.04 3.20 3.19 2jriA1 HIS 17 HD2 0.08 -0.21 -0.54 -0.04 6.97 6.25 2jriA1 HIS 17 HE1 0.12 -0.01 -0.02 -0.04 7.75 7.80 2jriA1 CYS 18 H 0.04 0.25 -0.09 -0.55 8.50 8.15 2jriA1 CYS 18 HA -0.08 0.15 0.34 -0.75 4.58 4.24 2jriA1 CYS 18 HB2 -0.02 -0.00 0.02 -0.04 2.97 2.93 2jriA1 CYS 18 HB3 -0.07 -0.02 0.12 -0.04 2.97 2.96 2jriA1 LEU 19 H -0.09 0.53 -0.15 -0.55 8.37 8.12 2jriA1 LEU 19 HA -0.28 0.10 0.43 -0.75 4.35 3.85 2jriA1 LEU 19 HB2 -0.22 0.10 0.04 -0.04 1.64 1.52 2jriA1 LEU 19 HB3 -0.77 -0.05 -0.06 -0.04 1.64 0.72 2jriA1 LEU 19 HG -0.77 0.03 -0.02 -0.04 1.64 0.84 2jriA1 LEU 19 HD13 -0.22 0.00 -0.10 -0.04 0.93 0.58 2jriA1 LEU 19 HD23 -0.58 -0.00 -0.05 -0.04 0.89 0.21 2jriA1 ASN 20 H 0.03 0.14 -0.57 -0.55 8.53 7.59 2jriA1 ASN 20 HA 0.14 -0.13 0.29 -0.75 4.76 4.31 2jriA1 ASN 20 HB2 0.14 -0.04 0.09 -0.04 2.88 3.03 2jriA1 ASN 20 HB3 0.19 0.02 0.16 -0.04 2.79 3.13 2jriA1 ASN 20 HD21 0.13 -0.07 0.01 -0.04 7.03 7.06 2jriA1 ASN 20 HD22 0.18 -0.03 -0.08 -0.04 7.74 7.77 2jriA1 ASN 21 H -0.02 0.16 -1.00 -0.55 8.53 7.12 2jriA1 ASN 21 HA 0.00 0.20 0.51 -0.75 4.76 4.72 2jriA1 ASN 21 HB2 -0.19 0.13 -0.10 -0.04 2.88 2.69 2jriA1 ASN 21 HB3 -0.06 -0.04 0.06 -0.04 2.79 2.71 2jriA1 ASN 21 HD21 0.10 0.27 -0.27 -0.04 7.03 7.09 2jriA1 ASN 21 HD22 0.20 0.54 0.12 -0.04 7.74 8.56 2jriA1 LEU 22 H 0.01 0.36 -0.38 -0.55 8.37 7.80 2jriA1 LEU 22 HA -0.00 0.11 0.52 -0.75 4.35 4.22 2jriA1 LEU 22 HB2 -0.08 0.00 0.24 -0.04 1.64 1.76 2jriA1 LEU 22 HB3 0.05 -0.07 0.12 -0.04 1.64 1.70 2jriA1 LEU 22 HG -0.05 -0.08 -0.06 -0.04 1.64 1.41 2jriA1 LEU 22 HD13 0.04 0.00 -0.17 -0.04 0.93 0.77 2jriA1 LEU 22 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.68 2jriA1 LEU 23 H 0.02 0.21 -0.03 -0.55 8.37 8.02 2jriA1 LEU 23 HA -0.07 0.13 0.41 -0.75 4.35 4.07 2jriA1 LEU 23 HB2 -0.20 0.04 0.11 -0.04 1.64 1.55 2jriA1 LEU 23 HB3 -0.19 0.09 0.14 -0.04 1.64 1.63 2jriA1 LEU 23 HG 0.01 -0.09 -0.00 -0.04 1.64 1.52 2jriA1 LEU 23 HD13 -0.77 0.01 -0.02 -0.04 0.93 0.10 2jriA1 LEU 23 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 2jriA1 GLN 24 H -0.06 0.48 -1.15 -0.55 8.47 7.19 2jriA1 GLN 24 HA -0.07 0.08 0.20 -0.75 4.36 3.82 2jriA1 GLN 24 HB2 -0.10 0.23 -0.39 -0.04 2.15 1.86 2jriA1 GLN 24 HB3 -0.07 -0.22 0.04 -0.04 2.02 1.73 2jriA1 GLN 24 HG2 -0.14 -0.02 -0.00 -0.04 2.40 2.20 2jriA1 GLN 24 HG3 -0.14 0.12 -0.07 -0.04 2.39 2.27 2jriA1 GLN 24 HE21 -0.22 0.67 0.19 -0.04 6.97 7.57 2jriA1 GLN 24 HE22 -0.17 -0.15 0.08 -0.04 7.69 7.41 2jriA1 GLY 25 H -0.17 0.61 -0.85 -0.55 8.43 7.48 2jriA1 GLY 25 HA2 -0.27 0.14 0.94 -0.51 4.01 4.32 2jriA1 GLY 25 HA3 -0.64 -0.02 0.28 -0.51 4.01 3.12 2jriA1 GLU 26 H -1.94 0.02 0.18 -0.55 8.60 6.31 2jriA1 GLU 26 HA -0.12 0.12 0.68 -0.75 4.29 4.22 2jriA1 GLU 26 HB2 0.00 0.09 0.11 -0.04 2.09 2.25 2jriA1 GLU 26 HB3 -0.23 -0.04 0.12 -0.04 1.99 1.79 2jriA1 GLU 26 HG2 0.08 -0.01 -0.03 -0.04 2.34 2.34 2jriA1 GLU 26 HG3 -0.02 0.07 -0.23 -0.04 2.34 2.12 2jriA1 TYR 27 H 0.07 -0.14 0.20 -0.55 8.29 7.87 2jriA1 TYR 27 HA -0.10 0.09 0.48 -0.75 4.56 4.28 2jriA1 TYR 27 HB2 -0.45 0.04 -0.45 -0.04 3.06 2.16 2jriA1 TYR 27 HB3 -0.47 -0.02 -0.12 -0.04 2.98 2.33 2jriA1 TYR 27 HD2 -0.24 -0.00 0.05 -0.04 7.15 6.91 2jriA1 TYR 27 HE2 -0.03 -0.02 0.02 -0.04 6.85 6.78 2jriA1 PHE 28 H 0.26 -0.12 0.12 -0.55 8.34 8.05 2jriA1 PHE 28 HA 0.18 0.19 0.54 -0.75 4.62 4.78 2jriA1 PHE 28 HB2 0.06 -0.01 -0.05 -0.04 3.15 3.11 2jriA1 PHE 28 HB3 0.07 -0.15 0.15 -0.04 3.06 3.09 2jriA1 PHE 28 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 2jriA1 PHE 28 HE2 0.11 0.04 0.01 -0.04 7.38 7.50 2jriA1 PHE 28 HZ -0.01 0.06 -0.12 -0.04 7.32 7.21 2jriA1 SER 29 H 0.27 0.19 0.15 -0.55 8.46 8.52 2jriA1 SER 29 HA 0.11 0.22 0.49 -0.75 4.49 4.56 2jriA1 SER 29 HB2 0.07 -0.16 0.04 -0.04 3.95 3.85 2jriA1 SER 29 HB3 0.09 0.24 0.08 -0.04 3.93 4.29 2jriA1 PRO 30 HA 0.05 0.06 0.44 -0.51 4.44 4.48 2jriA1 PRO 30 HB2 0.05 0.05 0.07 -0.04 2.28 2.41 2jriA1 PRO 30 HB3 0.06 0.07 0.11 -0.04 2.02 2.22 2jriA1 PRO 30 HG2 0.05 0.11 0.10 -0.04 2.03 2.25 2jriA1 PRO 30 HG3 0.06 0.09 0.09 -0.04 2.03 2.23 2jriA1 PRO 30 HD2 0.06 0.13 0.23 -0.04 3.68 4.06 2jriA1 PRO 30 HD3 0.07 0.22 0.19 -0.04 3.65 4.09 2jriA1 VAL 31 H 0.04 0.22 -0.08 -0.55 8.24 7.86 2jriA1 VAL 31 HA 0.02 0.12 0.40 -0.75 4.13 3.92 2jriA1 VAL 31 HB 0.01 0.06 0.02 -0.04 2.12 2.17 2jriA1 VAL 31 HG13 0.02 0.02 0.03 -0.04 0.97 1.00 2jriA1 VAL 31 HG23 0.03 0.02 -0.04 -0.04 0.95 0.91 2jriA1 GLU 32 H 0.03 0.14 -0.57 -0.55 8.60 7.65 2jriA1 GLU 32 HA -0.00 0.11 0.43 -0.75 4.29 4.07 2jriA1 GLU 32 HB2 0.07 0.04 0.07 -0.04 2.09 2.22 2jriA1 GLU 32 HB3 0.10 0.16 0.15 -0.04 1.99 2.36 2jriA1 GLU 32 HG2 0.07 -0.09 -0.05 -0.04 2.34 2.23 2jriA1 GLU 32 HG3 0.05 0.05 0.06 -0.04 2.34 2.46 2jriA1 LEU 33 H -0.09 0.38 -0.33 -0.55 8.37 7.79 2jriA1 LEU 33 HA -0.36 0.02 0.34 -0.75 4.35 3.60 2jriA1 LEU 33 HB2 -0.27 0.26 0.13 -0.04 1.64 1.71 2jriA1 LEU 33 HB3 -1.34 -0.09 -0.02 -0.04 1.64 0.15 2jriA1 LEU 33 HG -0.10 0.12 0.07 -0.04 1.64 1.68 2jriA1 LEU 33 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.91 2jriA1 LEU 33 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 2jriA1 SER 34 H -0.13 0.30 -0.41 -0.55 8.46 7.67 2jriA1 SER 34 HA -0.06 0.12 0.59 -0.75 4.49 4.39 2jriA1 SER 34 HB2 0.00 0.16 0.04 -0.04 3.95 4.11 2jriA1 SER 34 HB3 0.06 -0.00 0.04 -0.04 3.93 3.99 2jriA1 SER 35 H -0.07 0.17 -0.32 -0.55 8.46 7.70 2jriA1 SER 35 HA 0.00 0.15 0.59 -0.75 4.49 4.47 2jriA1 SER 35 HB2 -0.02 -0.02 0.25 -0.04 3.95 4.12 2jriA1 SER 35 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2jriA1 ILE 36 H -0.06 0.74 0.14 -0.55 8.25 8.52 2jriA1 ILE 36 HA -0.01 0.11 0.45 -0.75 4.18 3.97 2jriA1 ILE 36 HB -0.02 -0.04 0.00 -0.04 1.89 1.79 2jriA1 ILE 36 HG12 -0.11 0.32 0.11 -0.04 1.49 1.77 2jriA1 ILE 36 HG13 -0.16 0.01 -0.03 -0.04 1.21 0.99 2jriA1 ILE 36 HG23 0.03 0.02 -0.01 -0.04 0.93 0.93 2jriA1 ILE 36 HD13 -0.09 0.00 -0.01 -0.04 0.88 0.75 2jriA1 ALA 37 H -0.10 0.24 -0.44 -0.55 8.40 7.56 2jriA1 ALA 37 HA -0.03 0.05 0.40 -0.75 4.34 4.01 2jriA1 ALA 37 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 2jriA1 HIS 38 H 0.09 0.24 -0.45 -0.55 8.41 7.74 2jriA1 HIS 38 HA 0.01 0.01 0.53 -0.75 4.63 4.42 2jriA1 HIS 38 HB2 0.00 0.36 0.30 -0.04 3.26 3.88 2jriA1 HIS 38 HB3 -0.00 0.02 0.08 -0.04 3.20 3.25 2jriA1 HIS 38 HD2 0.02 0.01 -0.15 -0.04 6.97 6.80 2jriA1 HIS 38 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 2jriA1 GLN 39 H 0.03 0.26 -0.62 -0.55 8.47 7.59 2jriA1 GLN 39 HA 0.02 0.07 0.47 -0.75 4.36 4.17 2jriA1 GLN 39 HB2 -0.00 0.26 0.18 -0.04 2.15 2.55 2jriA1 GLN 39 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 2jriA1 GLN 39 HG2 0.01 0.11 0.11 -0.04 2.40 2.59 2jriA1 GLN 39 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 2jriA1 GLN 39 HE21 0.06 0.25 -0.06 -0.04 6.97 7.17 2jriA1 GLN 39 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.61 2jriA1 LEU 40 H -0.02 0.31 -0.20 -0.55 8.37 7.91 2jriA1 LEU 40 HA -0.01 0.07 0.47 -0.75 4.35 4.13 2jriA1 LEU 40 HB2 -0.01 0.13 0.14 -0.04 1.64 1.86 2jriA1 LEU 40 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2jriA1 LEU 40 HG -0.01 0.07 0.10 -0.04 1.64 1.77 2jriA1 LEU 40 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.97 2jriA1 LEU 40 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2jriA1 ASP 41 H -0.10 0.23 -0.26 -0.55 8.40 7.71 2jriA1 ASP 41 HA -0.07 0.03 0.38 -0.75 4.63 4.21 2jriA1 ASP 41 HB2 -0.19 -0.05 0.06 -0.04 2.71 2.49 2jriA1 ASP 41 HB3 -0.63 0.12 0.15 -0.04 2.70 2.30 2jriA1 GLU 42 H -0.16 0.61 -0.23 -0.55 8.60 8.27 2jriA1 GLU 42 HA -0.03 0.02 0.38 -0.75 4.29 3.91 2jriA1 GLU 42 HB2 0.01 0.20 0.25 -0.04 2.09 2.50 2jriA1 GLU 42 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2jriA1 GLU 42 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 2jriA1 GLU 42 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 2jriA1 GLU 43 H -0.02 0.45 -0.17 -0.55 8.60 8.30 2jriA1 GLU 43 HA -0.00 0.05 0.48 -0.75 4.29 4.06 2jriA1 GLU 43 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 2jriA1 GLU 43 HB3 -0.01 0.04 0.14 -0.04 1.99 2.13 2jriA1 GLU 43 HG2 -0.00 -0.03 -0.11 -0.04 2.34 2.15 2jriA1 GLU 43 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 2jriA1 GLU 44 H -0.01 0.72 -0.01 -0.55 8.60 8.75 2jriA1 GLU 44 HA -0.00 -0.02 0.41 -0.75 4.29 3.92 2jriA1 GLU 44 HB2 0.03 0.10 0.16 -0.04 2.09 2.34 2jriA1 GLU 44 HB3 0.08 -0.05 0.03 -0.04 1.99 2.01 2jriA1 GLU 44 HG2 0.02 0.11 0.08 -0.04 2.34 2.51 2jriA1 GLU 44 HG3 0.07 -0.07 -0.01 -0.04 2.34 2.28 2jriA1 ARG 45 H 0.00 0.67 -0.22 -0.55 8.46 8.36 2jriA1 ARG 45 HA 0.06 0.06 0.35 -0.75 4.34 4.05 2jriA1 ARG 45 HB2 -0.00 0.32 0.23 -0.04 1.90 2.41 2jriA1 ARG 45 HB3 0.03 -0.06 0.01 -0.04 1.80 1.73 2jriA1 ARG 45 HG2 0.06 -0.12 0.03 -0.04 1.67 1.61 2jriA1 ARG 45 HG3 0.05 0.32 0.20 -0.04 1.67 2.20 2jriA1 ARG 45 HD2 0.05 0.11 0.11 -0.04 3.22 3.46 2jriA1 ARG 45 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 2jriA1 MET 46 H 0.01 0.47 -0.08 -0.55 8.47 8.32 2jriA1 MET 46 HA 0.01 0.03 0.41 -0.75 4.52 4.22 2jriA1 MET 46 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 2jriA1 MET 46 HB3 0.01 0.02 0.14 -0.04 2.03 2.16 2jriA1 MET 46 HG2 0.00 0.17 0.25 -0.04 2.63 3.01 2jriA1 MET 46 HG3 -0.00 0.00 -0.08 -0.04 2.56 2.44 2jriA1 MET 46 HE3 0.01 0.03 -0.02 -0.04 2.10 2.08 2jriA1 ARG 47 H -0.00 0.41 -0.44 -0.55 8.46 7.87 2jriA1 ARG 47 HA -0.01 0.03 0.52 -0.75 4.34 4.12 2jriA1 ARG 47 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 2jriA1 ARG 47 HB3 -0.03 0.10 0.22 -0.04 1.80 2.05 2jriA1 ARG 47 HG2 -0.04 -0.04 -0.18 -0.04 1.67 1.36 2jriA1 ARG 47 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.58 2jriA1 ARG 47 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.09 2jriA1 ARG 47 HD3 -0.07 0.06 -0.01 -0.04 3.22 3.16 2jriA1 MET 48 H -0.03 0.88 0.03 -0.55 8.47 8.81 2jriA1 MET 48 HA -0.09 0.03 0.25 -0.75 4.52 3.96 2jriA1 MET 48 HB2 -0.01 0.17 0.01 -0.04 2.15 2.28 2jriA1 MET 48 HB3 -0.11 -0.18 -0.07 -0.04 2.03 1.63 2jriA1 MET 48 HG2 -0.19 -0.02 0.04 -0.04 2.63 2.42 2jriA1 MET 48 HG3 -0.20 0.00 -0.02 -0.04 2.56 2.30 2jriA1 MET 48 HE3 -0.22 -0.01 -0.01 -0.04 2.10 1.82 2jriA1 ALA 49 H 0.01 0.36 -0.54 -0.55 8.40 7.68 2jriA1 ALA 49 HA 0.06 -0.00 0.40 -0.75 4.34 4.05 2jriA1 ALA 49 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 2jriA1 GLU 50 H -0.00 0.33 -0.24 -0.55 8.60 8.15 2jriA1 GLU 50 HA -0.00 0.09 0.63 -0.75 4.29 4.26 2jriA1 GLU 50 HB2 -0.01 0.07 0.17 -0.04 2.09 2.28 2jriA1 GLU 50 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.95 2jriA1 GLU 50 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 2jriA1 GLU 50 HG3 -0.00 0.20 0.11 -0.04 2.34 2.60 2jriA1 GLY 51 H -0.02 0.63 -0.01 -0.55 8.43 8.49 2jriA1 GLY 51 HA2 -0.01 0.14 0.60 -0.51 4.01 4.22 2jriA1 GLY 51 HA3 -0.03 -0.04 0.34 -0.51 4.01 3.78 2jriA1 GLY 52 H 0.01 0.31 -0.86 -0.55 8.43 7.34 2jriA1 GLY 52 HA2 -0.00 -0.09 0.56 -0.51 4.01 3.97 2jriA1 GLY 52 HA3 0.08 0.08 0.27 -0.51 4.01 3.93 2jriA1 VAL 53 H -0.03 0.06 0.27 -0.55 8.24 7.98 2jriA1 VAL 53 HA 0.00 0.20 0.71 -0.75 4.13 4.29 2jriA1 VAL 53 HB -0.03 -0.12 0.14 -0.04 2.12 2.07 2jriA1 VAL 53 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2jriA1 VAL 53 HG23 -0.03 0.06 0.01 -0.04 0.95 0.94 2jriA1 THR 54 H -0.02 -0.03 0.13 -0.55 8.28 7.81 2jriA1 THR 54 HA 0.00 0.34 0.87 -0.75 4.39 4.85 2jriA1 THR 54 HB -0.04 -0.27 0.23 -0.04 4.32 4.20 2jriA1 THR 54 HG23 -0.00 0.06 -0.04 -0.04 1.22 1.19 2jriA1 SER 55 H -0.07 0.19 0.17 -0.55 8.46 8.20 2jriA1 SER 55 HA -0.61 0.25 0.62 -0.75 4.49 3.99 2jriA1 SER 55 HB2 -0.11 -0.00 0.02 -0.04 3.95 3.82 2jriA1 SER 55 HB3 -0.08 0.08 0.07 -0.04 3.93 3.96 2jriA1 GLU 56 H -0.13 0.06 -0.03 -0.55 8.60 7.96 2jriA1 GLU 56 HA -0.12 0.12 0.39 -0.75 4.29 3.93 2jriA1 GLU 56 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 2jriA1 GLU 56 HB3 0.06 0.04 -0.00 -0.04 1.99 2.05 2jriA1 GLU 56 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 2jriA1 GLU 56 HG3 -0.03 0.03 0.06 -0.04 2.34 2.35 2jriA1 ASP 57 H -0.13 0.07 -0.58 -0.55 8.40 7.21 2jriA1 ASP 57 HA 0.13 0.05 0.35 -0.75 4.63 4.41 2jriA1 ASP 57 HB2 -0.01 0.16 0.08 -0.04 2.71 2.90 2jriA1 ASP 57 HB3 -0.06 0.19 0.02 -0.04 2.70 2.81 2jriA1 TYR 58 H -0.41 0.23 -0.24 -0.55 8.29 7.32 2jriA1 TYR 58 HA 0.07 0.16 0.40 -0.75 4.56 4.44 2jriA1 TYR 58 HB2 0.03 0.01 0.15 -0.04 3.06 3.21 2jriA1 TYR 58 HB3 0.03 0.07 -0.00 -0.04 2.98 3.03 2jriA1 TYR 58 HD2 0.02 0.01 -0.04 -0.04 7.15 7.11 2jriA1 TYR 58 HE2 0.02 0.00 -0.02 -0.04 6.85 6.80 2jriA1 ARG 59 H -0.01 0.19 -1.10 -0.55 8.46 6.99 2jriA1 ARG 59 HA 0.05 0.25 0.92 -0.75 4.34 4.81 2jriA1 ARG 59 HB2 -0.16 0.20 -0.04 -0.04 1.90 1.85 2jriA1 ARG 59 HB3 -0.06 -0.12 0.16 -0.04 1.80 1.73 2jriA1 ARG 59 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 2jriA1 ARG 59 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.59 2jriA1 ARG 59 HD2 -0.03 0.01 -0.12 -0.04 3.22 3.03 2jriA1 ARG 59 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2jriA1 THR 60 H -0.02 0.53 0.26 -0.55 8.28 8.50 2jriA1 THR 60 HA -0.12 0.15 0.44 -0.75 4.39 4.10 2jriA1 THR 60 HB -0.52 0.03 0.03 -0.04 4.32 3.82 2jriA1 THR 60 HG23 -0.27 -0.00 0.06 -0.04 1.22 0.97 2jriA1 PHE 61 H 0.18 0.31 -0.09 -0.55 8.34 8.19 2jriA1 PHE 61 HA -0.01 0.11 0.64 -0.75 4.62 4.61 2jriA1 PHE 61 HB2 -0.00 0.44 0.13 -0.04 3.15 3.67 2jriA1 PHE 61 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 2jriA1 PHE 61 HD2 -0.03 0.07 0.05 -0.04 7.28 7.34 2jriA1 PHE 61 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.18 2jriA1 PHE 61 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.21 2jriA1 LEU 62 H 0.07 0.09 -0.79 -0.55 8.37 7.20 2jriA1 LEU 62 HA 0.08 0.15 0.67 -0.75 4.35 4.50 2jriA1 LEU 62 HB2 0.13 -0.06 -0.33 -0.04 1.64 1.34 2jriA1 LEU 62 HB3 0.08 0.12 -0.14 -0.04 1.64 1.65 2jriA1 LEU 62 HG 0.07 -0.04 0.04 -0.04 1.64 1.68 2jriA1 LEU 62 HD13 0.10 0.02 0.00 -0.04 0.93 1.01 2jriA1 LEU 62 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 2jriA1 GLN 63 H 0.01 0.19 -0.38 -0.55 8.47 7.75 2jriA1 GLN 63 HA 0.04 0.14 0.68 -0.75 4.36 4.47 2jriA1 GLN 63 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 2jriA1 GLN 63 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 2jriA1 GLN 63 HG2 0.05 0.03 -0.06 -0.04 2.40 2.37 2jriA1 GLN 63 HG3 0.04 -0.02 -0.49 -0.04 2.39 1.88 2jriA1 GLN 63 HE21 0.03 0.07 -0.03 -0.04 6.97 7.01 2jriA1 GLN 63 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.61 2jriA1 GLN 64 H -0.01 0.17 -0.22 -0.55 8.47 7.86 2jriA1 GLN 64 HA -0.09 0.27 0.80 -0.75 4.36 4.59 2jriA1 GLN 64 HB2 -0.06 0.08 0.07 -0.04 2.15 2.19 2jriA1 GLN 64 HB3 -0.03 -0.10 0.11 -0.04 2.02 1.96 2jriA1 GLN 64 HG2 -0.03 -0.06 0.00 -0.04 2.40 2.26 2jriA1 GLN 64 HG3 -0.03 0.05 -0.12 -0.04 2.39 2.24 2jriA1 GLN 64 HE21 -0.12 -0.04 0.04 -0.04 6.97 6.81 2jriA1 GLN 64 HE22 -0.06 -0.03 0.02 -0.04 7.69 7.58 2jriA1 PRO 65 HA -0.00 0.12 0.31 -0.51 4.44 4.36 2jriA1 PRO 65 HB2 -0.04 -0.04 0.03 -0.04 2.28 2.19 2jriA1 PRO 65 HB3 -0.03 0.01 0.12 -0.04 2.02 2.07 2jriA1 PRO 65 HG2 -0.05 0.01 0.12 -0.04 2.03 2.07 2jriA1 PRO 65 HG3 -0.03 0.10 0.12 -0.04 2.03 2.17 2jriA1 PRO 65 HD2 -0.08 0.03 0.27 -0.04 3.68 3.87 2jriA1 PRO 65 HD3 -0.06 0.57 0.46 -0.04 3.65 4.57 2jriA1 SER 66 H -0.01 0.37 -0.02 -0.55 8.46 8.27 2jriA1 SER 66 HA -0.07 -0.09 0.07 -0.75 4.49 3.65 2jriA1 SER 66 HB2 -0.02 0.25 0.26 -0.04 3.95 4.40 2jriA1 SER 66 HB3 -0.12 -0.07 0.10 -0.04 3.93 3.81 2jriA1 GLY 67 H 0.05 0.63 -1.01 -0.55 8.43 7.55 2jriA1 GLY 67 HA2 0.11 -0.04 0.31 -0.51 4.01 3.88 2jriA1 GLY 67 HA3 0.04 0.10 0.17 -0.51 4.01 3.82 2jriA1 ASN 68 H 0.11 0.26 -0.33 -0.55 8.53 8.02 2jriA1 ASN 68 HA 0.25 0.23 0.81 -0.75 4.76 5.29 2jriA1 ASN 68 HB2 0.12 0.02 0.10 -0.04 2.88 3.08 2jriA1 ASN 68 HB3 0.25 0.01 -0.06 -0.04 2.79 2.95 2jriA1 ASN 68 HD21 0.08 0.04 -0.02 -0.04 7.03 7.08 2jriA1 ASN 68 HD22 0.04 -0.01 -0.13 -0.04 7.74 7.60 2jriA1 MET 69 H 0.19 0.28 -0.69 -0.55 8.47 7.70 2jriA1 MET 69 HA 0.24 -0.07 0.30 -0.75 4.52 4.23 2jriA1 MET 69 HB2 0.07 -0.03 -0.14 -0.04 2.15 2.01 2jriA1 MET 69 HB3 0.05 0.30 0.35 -0.04 2.03 2.69 2jriA1 MET 69 HG2 0.05 0.10 -0.21 -0.04 2.63 2.52 2jriA1 MET 69 HG3 0.11 -0.11 0.02 -0.04 2.56 2.53 2jriA1 MET 69 HE3 0.04 -0.01 -0.03 -0.04 2.10 2.05 2jriA1 ASP 70 H 0.12 0.10 0.08 -0.55 8.40 8.16 2jriA1 ASP 70 HA -0.11 0.07 0.75 -0.75 4.63 4.58 2jriA1 ASP 70 HB2 -0.95 0.16 0.09 -0.04 2.71 1.97 2jriA1 ASP 70 HB3 -0.53 -0.09 0.06 -0.04 2.70 2.10 2jriA1 ASP 71 H -0.09 0.08 0.20 -0.55 8.40 8.05 2jriA1 ASP 71 HA -0.02 0.22 0.47 -0.75 4.63 4.54 2jriA1 ASP 71 HB2 -0.03 0.07 0.11 -0.04 2.71 2.83 2jriA1 ASP 71 HB3 -0.04 -0.11 0.18 -0.04 2.70 2.69 2jriA1 SER 72 H -0.07 -0.07 0.09 -0.55 8.46 7.86 2jriA1 SER 72 HA -0.02 0.29 0.71 -0.75 4.49 4.71 2jriA1 SER 72 HB2 -0.02 -0.13 0.07 -0.04 3.95 3.83 2jriA1 SER 72 HB3 -0.02 0.05 0.04 -0.04 3.93 3.96 2jriA1 GLY 73 H -0.15 -0.15 -0.03 -0.55 8.43 7.55 2jriA1 GLY 73 HA2 -0.11 0.10 0.20 -0.51 4.01 3.68 2jriA1 GLY 73 HA3 -0.00 0.29 0.94 -0.51 4.01 4.73 2jriA1 PHE 74 H -0.27 -0.00 0.16 -0.55 8.34 7.68 2jriA1 PHE 74 HA -0.18 0.10 1.01 -0.75 4.62 4.80 2jriA1 PHE 74 HB2 -0.14 -0.02 -0.08 -0.04 3.15 2.88 2jriA1 PHE 74 HB3 -0.18 0.01 0.06 -0.04 3.06 2.91 2jriA1 PHE 74 HD2 -0.13 -0.08 0.01 -0.04 7.28 7.03 2jriA1 PHE 74 HE2 -0.32 0.03 -0.06 -0.04 7.38 6.99 2jriA1 PHE 74 HZ -0.07 0.00 -0.09 -0.04 7.32 7.12 2jriA1 PHE 75 H -0.36 0.19 0.17 -0.55 8.34 7.78 2jriA1 PHE 75 HA -0.42 0.18 0.92 -0.75 4.62 4.55 2jriA1 PHE 75 HB2 -0.26 -0.00 0.05 -0.04 3.15 2.89 2jriA1 PHE 75 HB3 -0.21 0.01 0.02 -0.04 3.06 2.84 2jriA1 PHE 75 HD2 -0.10 -0.02 -0.12 -0.04 7.28 7.01 2jriA1 PHE 75 HE2 -0.02 0.17 -0.09 -0.04 7.38 7.40 2jriA1 PHE 75 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.15 2jriA1 SER 76 H -0.22 0.15 0.09 -0.55 8.46 7.93 2jriA1 SER 76 HA -0.23 0.23 0.57 -0.75 4.49 4.31 2jriA1 SER 76 HB2 0.14 -0.07 0.24 -0.04 3.95 4.22 2jriA1 SER 76 HB3 -0.04 0.12 0.10 -0.04 3.93 4.07 2jriA1 ILE 77 H 0.15 0.25 0.15 -0.55 8.25 8.26 2jriA1 ILE 77 HA -0.01 0.10 0.41 -0.75 4.18 3.93 2jriA1 ILE 77 HB -0.17 0.03 0.10 -0.04 1.89 1.81 2jriA1 ILE 77 HG12 0.06 -0.04 0.11 -0.04 1.49 1.58 2jriA1 ILE 77 HG13 0.00 0.03 -0.14 -0.04 1.21 1.07 2jriA1 ILE 77 HG23 -0.24 0.03 0.04 -0.04 0.93 0.72 2jriA1 ILE 77 HD13 0.03 0.04 -0.01 -0.04 0.88 0.90 2jriA1 GLN 78 H -0.01 -0.01 -0.58 -0.55 8.47 7.32 2jriA1 GLN 78 HA -0.01 0.13 0.31 -0.75 4.36 4.03 2jriA1 GLN 78 HB2 0.00 0.13 0.04 -0.04 2.15 2.29 2jriA1 GLN 78 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2jriA1 GLN 78 HG2 -0.02 -0.24 -0.09 -0.04 2.40 2.02 2jriA1 GLN 78 HG3 0.03 0.10 -0.17 -0.04 2.39 2.31 2jriA1 GLN 78 HE21 -0.01 0.15 0.01 -0.04 6.97 7.08 2jriA1 GLN 78 HE22 -0.03 -0.13 0.05 -0.04 7.69 7.54 2jriA1 VAL 79 H -0.07 0.31 -0.41 -0.55 8.24 7.52 2jriA1 VAL 79 HA -0.09 0.22 0.69 -0.75 4.13 4.20 2jriA1 VAL 79 HB -0.22 0.00 0.02 -0.04 2.12 1.89 2jriA1 VAL 79 HG13 -0.37 -0.02 -0.06 -0.04 0.97 0.48 2jriA1 VAL 79 HG23 -0.14 0.02 -0.12 -0.04 0.95 0.67 2jriA1 ILE 80 H -0.08 0.10 -0.22 -0.55 8.25 7.50 2jriA1 ILE 80 HA -0.08 0.12 0.42 -0.75 4.18 3.89 2jriA1 ILE 80 HB -0.11 -0.02 0.16 -0.04 1.89 1.88 2jriA1 ILE 80 HG12 -0.09 0.06 -0.02 -0.04 1.49 1.40 2jriA1 ILE 80 HG13 0.14 0.00 -0.08 -0.04 1.21 1.23 2jriA1 ILE 80 HG23 0.01 0.02 -0.13 -0.04 0.93 0.80 2jriA1 ILE 80 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 2jriA1 SER 81 H -0.06 0.56 0.07 -0.55 8.46 8.48 2jriA1 SER 81 HA 0.00 0.07 0.32 -0.75 4.49 4.14 2jriA1 SER 81 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.94 2jriA1 SER 81 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2jriA1 ASN 82 H -0.01 0.10 -0.60 -0.55 8.53 7.46 2jriA1 ASN 82 HA 0.02 0.11 0.47 -0.75 4.76 4.61 2jriA1 ASN 82 HB2 -0.01 0.15 0.10 -0.04 2.88 3.07 2jriA1 ASN 82 HB3 -0.01 -0.02 -0.00 -0.04 2.79 2.71 2jriA1 ASN 82 HD21 0.01 -0.03 -0.16 -0.04 7.03 6.81 2jriA1 ASN 82 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 2jriA1 ALA 83 H 0.01 0.35 -0.29 -0.55 8.40 7.93 2jriA1 ALA 83 HA 0.26 0.01 0.36 -0.75 4.34 4.21 2jriA1 ALA 83 HB3 -0.07 0.05 0.12 -0.04 1.41 1.47 2jriA1 LEU 84 H 0.12 0.42 -0.19 -0.55 8.37 8.17 2jriA1 LEU 84 HA 0.28 0.08 0.41 -0.75 4.35 4.36 2jriA1 LEU 84 HB2 0.10 0.05 -0.04 -0.04 1.64 1.70 2jriA1 LEU 84 HB3 0.12 0.03 -0.23 -0.04 1.64 1.52 2jriA1 LEU 84 HG 0.10 0.01 -0.16 -0.04 1.64 1.55 2jriA1 LEU 84 HD13 0.12 0.00 -0.12 -0.04 0.93 0.89 2jriA1 LEU 84 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.82 2jriA1 LYS 85 H 0.10 0.17 -0.43 -0.55 8.42 7.71 2jriA1 LYS 85 HA 0.07 0.16 0.42 -0.75 4.32 4.22 2jriA1 LYS 85 HB2 0.05 0.40 0.31 -0.04 1.87 2.58 2jriA1 LYS 85 HB3 0.03 0.02 0.14 -0.04 1.79 1.94 2jriA1 LYS 85 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 2jriA1 LYS 85 HG3 0.04 0.00 0.09 -0.04 1.46 1.55 2jriA1 LYS 85 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 2jriA1 LYS 85 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 2jriA1 LYS 85 HE2 0.04 0.13 0.10 -0.04 2.99 3.23 2jriA1 LYS 85 HE3 0.03 -0.09 0.02 -0.04 2.99 2.91 2jriA1 VAL 86 H 0.07 0.55 -0.13 -0.55 8.24 8.18 2jriA1 VAL 86 HA -0.07 0.05 0.42 -0.75 4.13 3.78 2jriA1 VAL 86 HB -0.25 -0.04 0.09 -0.04 2.12 1.88 2jriA1 VAL 86 HG13 -0.05 0.01 0.04 -0.04 0.97 0.94 2jriA1 VAL 86 HG23 -0.13 0.03 0.00 -0.04 0.95 0.82 2jriA1 TRP 87 H 0.22 0.20 -0.55 -0.55 7.97 7.30 2jriA1 TRP 87 HA -0.06 0.13 0.76 -0.75 4.62 4.69 2jriA1 TRP 87 HB2 0.03 0.04 0.12 -0.04 3.23 3.38 2jriA1 TRP 87 HB3 -0.04 -0.01 0.05 -0.04 3.23 3.20 2jriA1 TRP 87 HD1 0.15 0.42 0.05 -0.04 7.22 7.79 2jriA1 TRP 87 HE1 -0.84 -0.11 -0.07 -0.04 10.20 9.13 2jriA1 TRP 87 HE3 -0.16 0.03 0.08 -0.04 7.59 7.50 2jriA1 TRP 87 HZ2 -0.73 -0.00 -0.08 -0.04 7.44 6.59 2jriA1 TRP 87 HZ3 -0.37 -0.01 0.02 -0.04 7.13 6.73 2jriA1 TRP 87 HH2 -1.26 -0.01 0.00 -0.04 7.19 5.88 2jriA1 GLY 88 H 0.14 0.25 -0.14 -0.55 8.43 8.13 2jriA1 GLY 88 HA2 0.06 0.02 0.28 -0.51 4.01 3.87 2jriA1 GLY 88 HA3 0.09 0.13 0.83 -0.51 4.01 4.55 2jriA1 LEU 89 H 0.15 0.62 0.19 -0.55 8.37 8.77 2jriA1 LEU 89 HA 0.08 0.22 0.96 -0.75 4.35 4.85 2jriA1 LEU 89 HB2 0.13 -0.09 0.02 -0.04 1.64 1.65 2jriA1 LEU 89 HB3 0.09 0.02 -0.05 -0.04 1.64 1.66 2jriA1 LEU 89 HG 0.06 -0.06 -0.23 -0.04 1.64 1.36 2jriA1 LEU 89 HD13 0.06 0.13 -0.31 -0.04 0.93 0.77 2jriA1 LEU 89 HD23 0.13 -0.02 -0.28 -0.04 0.89 0.68 2jriA1 GLU 90 H 0.07 0.54 0.25 -0.55 8.60 8.92 2jriA1 GLU 90 HA 0.06 0.18 0.90 -0.75 4.29 4.68 2jriA1 GLU 90 HB2 0.06 0.05 -0.05 -0.04 2.09 2.11 2jriA1 GLU 90 HB3 0.05 -0.06 0.00 -0.04 1.99 1.95 2jriA1 GLU 90 HG2 0.05 -0.00 -0.05 -0.04 2.34 2.30 2jriA1 GLU 90 HG3 0.03 0.04 -0.10 -0.04 2.34 2.27 2jriA1 LEU 91 H 0.04 0.18 0.15 -0.55 8.37 8.20 2jriA1 LEU 91 HA 0.09 0.33 0.95 -0.75 4.35 4.97 2jriA1 LEU 91 HB2 0.06 0.02 -0.03 -0.04 1.64 1.64 2jriA1 LEU 91 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 2jriA1 LEU 91 HG 0.19 0.00 -0.18 -0.04 1.64 1.61 2jriA1 LEU 91 HD13 0.15 0.04 -0.27 -0.04 0.93 0.82 2jriA1 LEU 91 HD23 -0.09 -0.03 -0.12 -0.04 0.89 0.61 2jriA1 ILE 92 H 0.06 0.95 0.35 -0.55 8.25 9.06 2jriA1 ILE 92 HA -0.26 0.15 0.95 -0.75 4.18 4.26 2jriA1 ILE 92 HB 0.01 -0.02 0.04 -0.04 1.89 1.88 2jriA1 ILE 92 HG12 0.01 0.00 -0.27 -0.04 1.49 1.19 2jriA1 ILE 92 HG13 0.03 0.02 -0.11 -0.04 1.21 1.10 2jriA1 ILE 92 HG23 -0.21 0.02 -0.15 -0.04 0.93 0.55 2jriA1 ILE 92 HD13 -0.08 0.04 -0.16 -0.04 0.88 0.65 2jriA1 LEU 93 H -0.39 0.19 0.16 -0.55 8.37 7.79 2jriA1 LEU 93 HA 0.04 0.25 0.84 -0.75 4.35 4.73 2jriA1 LEU 93 HB2 -0.04 0.05 0.23 -0.04 1.64 1.84 2jriA1 LEU 93 HB3 0.03 -0.20 0.11 -0.04 1.64 1.55 2jriA1 LEU 93 HG 0.09 0.01 0.04 -0.04 1.64 1.74 2jriA1 LEU 93 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.02 2jriA1 LEU 93 HD23 0.10 0.01 -0.09 -0.04 0.89 0.86 2jriA1 PHE 94 H 0.08 0.76 0.41 -0.55 8.34 9.03 2jriA1 PHE 94 HA -0.03 0.19 0.72 -0.75 4.62 4.75 2jriA1 PHE 94 HB2 -0.10 0.01 -0.01 -0.04 3.15 3.01 2jriA1 PHE 94 HB3 -0.16 -0.02 0.04 -0.04 3.06 2.88 2jriA1 PHE 94 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.08 2jriA1 PHE 94 HE2 -0.11 -0.10 0.01 -0.04 7.38 7.14 2jriA1 PHE 94 HZ -0.10 -0.00 -0.01 -0.04 7.32 7.16 2jriA1 ASN 95 H -0.03 -0.04 0.01 -0.55 8.53 7.92 2jriA1 ASN 95 HA -0.12 0.29 0.90 -0.75 4.76 5.08 2jriA1 ASN 95 HB2 -0.07 0.14 0.02 -0.04 2.88 2.93 2jriA1 ASN 95 HB3 -0.09 -0.03 0.19 -0.04 2.79 2.81 2jriA1 ASN 95 HD21 -0.06 0.11 -0.21 -0.04 7.03 6.82 2jriA1 ASN 95 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.57 2jriA1 SER 96 H -0.02 -0.07 -0.05 -0.55 8.46 7.77 2jriA1 SER 96 HA -0.02 0.23 0.56 -0.75 4.49 4.52 2jriA1 SER 96 HB2 0.09 -0.03 0.12 -0.04 3.95 4.08 2jriA1 SER 96 HB3 0.04 0.05 0.08 -0.04 3.93 4.05 2jriA1 PRO 97 HA -0.07 0.11 0.31 -0.51 4.44 4.28 2jriA1 PRO 97 HB2 -0.03 0.01 0.03 -0.04 2.28 2.25 2jriA1 PRO 97 HB3 -0.05 0.08 0.08 -0.04 2.02 2.09 2jriA1 PRO 97 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 2jriA1 PRO 97 HG3 -0.05 0.13 0.12 -0.04 2.03 2.18 2jriA1 PRO 97 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 2jriA1 PRO 97 HD3 -0.04 0.38 0.36 -0.04 3.65 4.31 2jriA1 GLU 98 H -0.00 0.10 -0.30 -0.55 8.60 7.85 2jriA1 GLU 98 HA -0.05 0.12 0.35 -0.75 4.29 3.96 2jriA1 GLU 98 HB2 -0.05 0.05 0.09 -0.04 2.09 2.14 2jriA1 GLU 98 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 2jriA1 GLU 98 HG2 0.06 -0.15 -0.08 -0.04 2.34 2.14 2jriA1 GLU 98 HG3 0.09 0.05 -0.21 -0.04 2.34 2.24 2jriA1 TYR 99 H 0.07 0.34 -0.47 -0.55 8.29 7.67 2jriA1 TYR 99 HA -0.00 0.22 0.96 -0.75 4.56 4.98 2jriA1 TYR 99 HB2 0.01 -0.15 0.05 -0.04 3.06 2.93 2jriA1 TYR 99 HB3 0.02 0.41 0.11 -0.04 2.98 3.48 2jriA1 TYR 99 HD2 0.04 -0.03 0.02 -0.04 7.15 7.14 2jriA1 TYR 99 HE2 0.04 0.00 0.02 -0.04 6.85 6.88 2jriA1 GLN 100 H 0.00 0.67 0.12 -0.55 8.47 8.72 2jriA1 GLN 100 HA -0.36 0.02 0.34 -0.75 4.36 3.61 2jriA1 GLN 100 HB2 -0.28 -0.00 -0.45 -0.04 2.15 1.38 2jriA1 GLN 100 HB3 -0.17 -0.06 -0.18 -0.04 2.02 1.58 2jriA1 GLN 100 HG2 -0.40 -0.07 -0.12 -0.04 2.40 1.78 2jriA1 GLN 100 HG3 -0.72 0.15 0.05 -0.04 2.39 1.82 2jriA1 GLN 100 HE21 -0.28 -0.01 0.00 -0.04 6.97 6.65 2jriA1 GLN 100 HE22 -0.15 -0.02 -0.02 -0.04 7.69 7.46 2jriA1 ARG 101 H -0.06 0.21 -0.63 -0.55 8.46 7.43 2jriA1 ARG 101 HA -0.07 0.03 0.25 -0.75 4.34 3.80 2jriA1 ARG 101 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.82 2jriA1 ARG 101 HB3 -0.06 0.07 0.04 -0.04 1.80 1.82 2jriA1 ARG 101 HG2 -0.06 -0.05 -0.35 -0.04 1.67 1.17 2jriA1 ARG 101 HG3 -0.05 0.00 -0.29 -0.04 1.67 1.29 2jriA1 ARG 101 HD2 -0.05 -0.06 -0.05 -0.04 3.22 3.01 2jriA1 ARG 101 HD3 -0.06 0.02 -0.04 -0.04 3.22 3.09 2jriA1 LEU 102 H 0.02 0.47 -0.55 -0.55 8.37 7.76 2jriA1 LEU 102 HA 0.03 0.05 0.37 -0.75 4.35 4.05 2jriA1 LEU 102 HB2 0.12 -0.05 -0.07 -0.04 1.64 1.59 2jriA1 LEU 102 HB3 0.11 -0.02 0.05 -0.04 1.64 1.75 2jriA1 LEU 102 HG 0.16 0.45 0.12 -0.04 1.64 2.32 2jriA1 LEU 102 HD13 0.32 -0.04 -0.09 -0.04 0.93 1.08 2jriA1 LEU 102 HD23 0.30 -0.04 -0.05 -0.04 0.89 1.06 2jriA1 ARG 103 H 0.01 0.39 -0.23 -0.55 8.46 8.07 2jriA1 ARG 103 HA 0.09 0.00 0.27 -0.75 4.34 3.95 2jriA1 ARG 103 HB2 0.02 0.17 -0.24 -0.04 1.90 1.80 2jriA1 ARG 103 HB3 0.03 -0.09 0.13 -0.04 1.80 1.83 2jriA1 ARG 103 HG2 -0.04 0.08 -0.11 -0.04 1.67 1.56 2jriA1 ARG 103 HG3 -0.02 -0.04 -0.04 -0.04 1.67 1.52 2jriA1 ARG 103 HD2 -0.06 0.06 0.02 -0.04 3.22 3.20 2jriA1 ARG 103 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 2jriA1 ILE 104 H 0.31 0.11 -0.09 -0.55 8.25 8.03 2jriA1 ILE 104 HA 0.06 0.19 0.90 -0.75 4.18 4.59 2jriA1 ILE 104 HB 0.09 -0.05 -0.02 -0.04 1.89 1.86 2jriA1 ILE 104 HG12 0.07 0.07 -0.13 -0.04 1.49 1.46 2jriA1 ILE 104 HG13 0.11 -0.01 -0.49 -0.04 1.21 0.78 2jriA1 ILE 104 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 2jriA1 ILE 104 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 2jriA1 ASP 105 H 0.03 0.21 0.07 -0.55 8.40 8.15 2jriA1 ASP 105 HA -0.03 0.09 0.38 -0.75 4.63 4.32 2jriA1 ASP 105 HB2 0.01 0.09 0.12 -0.04 2.71 2.89 2jriA1 ASP 105 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 2jriA1 PRO 106 HA -0.33 0.11 0.33 -0.51 4.44 4.03 2jriA1 PRO 106 HB2 -0.62 0.03 -0.11 -0.04 2.28 1.54 2jriA1 PRO 106 HB3 -0.70 0.05 0.06 -0.04 2.02 1.38 2jriA1 PRO 106 HG2 -0.27 -0.02 -0.08 -0.04 2.03 1.62 2jriA1 PRO 106 HG3 -0.28 0.08 -0.00 -0.04 2.03 1.78 2jriA1 PRO 106 HD2 -0.10 0.03 0.19 -0.04 3.68 3.75 2jriA1 PRO 106 HD3 -0.14 0.26 0.15 -0.04 3.65 3.88 2jriA1 ILE 107 H -0.09 0.06 -0.40 -0.55 8.25 7.27 2jriA1 ILE 107 HA 0.14 0.14 0.36 -0.75 4.18 4.06 2jriA1 ILE 107 HB 0.07 -0.01 -0.05 -0.04 1.89 1.86 2jriA1 ILE 107 HG12 -0.07 0.02 0.01 -0.04 1.49 1.41 2jriA1 ILE 107 HG13 -0.11 -0.11 -0.02 -0.04 1.21 0.93 2jriA1 ILE 107 HG23 0.26 0.01 -0.01 -0.04 0.93 1.15 2jriA1 ILE 107 HD13 0.01 0.05 0.00 -0.04 0.88 0.90 2jriA1 ASN 108 H 0.07 0.19 -0.45 -0.55 8.53 7.79 2jriA1 ASN 108 HA 0.14 0.11 0.51 -0.75 4.76 4.77 2jriA1 ASN 108 HB2 0.07 -0.08 0.03 -0.04 2.88 2.86 2jriA1 ASN 108 HB3 0.06 0.21 0.07 -0.04 2.79 3.08 2jriA1 ASN 108 HD21 0.06 0.04 -0.25 -0.04 7.03 6.84 2jriA1 ASN 108 HD22 0.06 -0.05 -0.11 -0.04 7.74 7.59 2jriA1 GLU 109 H 0.19 0.03 -0.48 -0.55 8.60 7.80 2jriA1 GLU 109 HA 0.16 0.04 0.31 -0.75 4.29 4.05 2jriA1 GLU 109 HB2 0.23 0.21 -0.01 -0.04 2.09 2.47 2jriA1 GLU 109 HB3 0.24 -0.13 0.07 -0.04 1.99 2.13 2jriA1 GLU 109 HG2 -0.05 0.06 -0.09 -0.04 2.34 2.22 2jriA1 GLU 109 HG3 -0.07 -0.06 -0.08 -0.04 2.34 2.08 2jriA1 ARG 110 H 0.23 0.11 0.19 -0.55 8.46 8.43 2jriA1 ARG 110 HA -0.02 0.24 0.90 -0.75 4.34 4.70 2jriA1 ARG 110 HB2 0.07 -0.01 0.18 -0.04 1.90 2.10 2jriA1 ARG 110 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 2jriA1 ARG 110 HG2 0.09 -0.06 0.16 -0.04 1.67 1.82 2jriA1 ARG 110 HG3 0.04 0.08 0.09 -0.04 1.67 1.85 2jriA1 ARG 110 HD2 0.02 -0.04 0.08 -0.04 3.22 3.24 2jriA1 ARG 110 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 2jriA1 SER 111 H 0.24 0.22 0.30 -0.55 8.46 8.67 2jriA1 SER 111 HA 0.39 0.11 0.73 -0.75 4.49 4.96 2jriA1 SER 111 HB2 0.09 -0.09 0.04 -0.04 3.95 3.95 2jriA1 SER 111 HB3 0.07 0.18 0.23 -0.04 3.93 4.36 2jriA1 PHE 112 H -0.01 0.69 0.34 -0.55 8.34 8.81 2jriA1 PHE 112 HA 0.17 0.24 0.92 -0.75 4.62 5.20 2jriA1 PHE 112 HB2 0.07 -0.06 -0.23 -0.04 3.15 2.89 2jriA1 PHE 112 HB3 0.06 -0.03 -0.16 -0.04 3.06 2.90 2jriA1 PHE 112 HD2 0.06 -0.02 -0.35 -0.04 7.28 6.93 2jriA1 PHE 112 HE2 -0.40 0.01 -0.18 -0.04 7.38 6.77 2jriA1 PHE 112 HZ 0.02 -0.02 -0.14 -0.04 7.32 7.13 2jriA1 ILE 113 H 0.40 0.58 0.34 -0.55 8.25 9.02 2jriA1 ILE 113 HA 0.26 0.33 1.20 -0.75 4.18 5.22 2jriA1 ILE 113 HB 0.62 -0.09 0.12 -0.04 1.89 2.51 2jriA1 ILE 113 HG12 0.26 0.02 -0.07 -0.04 1.49 1.66 2jriA1 ILE 113 HG13 0.26 -0.07 -0.06 -0.04 1.21 1.30 2jriA1 ILE 113 HG23 0.61 0.00 -0.13 -0.04 0.93 1.37 2jriA1 ILE 113 HD13 0.15 0.05 -0.10 -0.04 0.88 0.95 2jriA1 CYS 114 H 0.34 0.63 0.37 -0.55 8.50 9.30 2jriA1 CYS 114 HA 0.07 0.31 0.88 -0.75 4.58 5.08 2jriA1 CYS 114 HB2 0.24 -0.11 0.01 -0.04 2.97 3.07 2jriA1 CYS 114 HB3 0.14 0.05 -0.10 -0.04 2.97 3.02 2jriA1 ASN 115 H -0.19 0.54 0.20 -0.55 8.53 8.54 2jriA1 ASN 115 HA -0.68 0.19 1.14 -0.75 4.76 4.66 2jriA1 ASN 115 HB2 -2.12 0.00 0.01 -0.04 2.88 0.74 2jriA1 ASN 115 HB3 -0.51 0.12 0.19 -0.04 2.79 2.55 2jriA1 ASN 115 HD21 -1.80 0.08 0.02 -0.04 7.03 5.29 2jriA1 ASN 115 HD22 -0.23 0.05 0.03 -0.04 7.74 7.55 2jriA1 TYR 116 H -0.39 0.73 0.29 -0.55 8.29 8.37 2jriA1 TYR 116 HA -0.59 0.33 0.87 -0.75 4.56 4.41 2jriA1 TYR 116 HB2 -2.30 -0.01 -0.14 -0.04 3.06 0.57 2jriA1 TYR 116 HB3 -0.52 -0.08 0.05 -0.04 2.98 2.39 2jriA1 TYR 116 HD2 -0.40 0.01 -0.15 -0.04 7.15 6.57 2jriA1 TYR 116 HE2 -0.09 0.19 -0.07 -0.04 6.85 6.84 2jriA1 LYS 117 H -0.36 0.07 -0.06 -0.55 8.42 7.52 2jriA1 LYS 117 HA 0.03 -0.01 0.36 -0.75 4.32 3.95 2jriA1 LYS 117 HB2 -0.25 0.26 0.30 -0.04 1.87 2.14 2jriA1 LYS 117 HB3 -0.07 -0.01 0.05 -0.04 1.79 1.72 2jriA1 LYS 117 HG2 -0.08 -0.04 -0.02 -0.04 1.46 1.28 2jriA1 LYS 117 HG3 -0.22 -0.06 -0.29 -0.04 1.46 0.85 2jriA1 LYS 117 HD2 -0.16 0.01 -0.04 -0.04 1.69 1.46 2jriA1 LYS 117 HD3 -0.33 0.11 -0.09 -0.04 1.68 1.33 2jriA1 LYS 117 HE2 -0.12 -0.02 -0.00 -0.04 2.99 2.81 2jriA1 LYS 117 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.83 2jriA1 GLU 118 H -0.15 0.77 -0.08 -0.55 8.60 8.59 2jriA1 GLU 118 HA -0.08 0.09 0.49 -0.75 4.29 4.03 2jriA1 GLU 118 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.08 2jriA1 GLU 118 HB3 -0.06 0.01 0.10 -0.04 1.99 2.00 2jriA1 GLU 118 HG2 -0.03 0.09 0.08 -0.04 2.34 2.44 2jriA1 GLU 118 HG3 0.14 -0.07 -0.07 -0.04 2.34 2.29 2jriA1 HIS 119 H 0.07 0.05 -0.46 -0.55 8.41 7.53 2jriA1 HIS 119 HA 0.20 0.09 0.42 -0.75 4.63 4.59 2jriA1 HIS 119 HB2 0.04 -0.03 -0.22 -0.04 3.26 3.01 2jriA1 HIS 119 HB3 -0.04 0.04 -0.12 -0.04 3.20 3.03 2jriA1 HIS 119 HD2 0.11 -0.09 0.09 -0.04 6.97 7.03 2jriA1 HIS 119 HE1 0.06 -0.02 -0.00 -0.04 7.75 7.75 2jriA1 TRP 120 H 0.47 0.23 0.13 -0.55 7.97 8.25 2jriA1 TRP 120 HA 0.15 0.32 1.04 -0.75 4.62 5.37 2jriA1 TRP 120 HB2 0.17 -0.07 0.03 -0.04 3.23 3.32 2jriA1 TRP 120 HB3 0.21 0.10 -0.03 -0.04 3.23 3.48 2jriA1 TRP 120 HD1 0.06 -0.15 -0.62 -0.04 7.22 6.48 2jriA1 TRP 120 HE1 0.28 0.10 -0.10 -0.04 10.20 10.44 2jriA1 TRP 120 HE3 0.26 0.08 -0.15 -0.04 7.59 7.74 2jriA1 TRP 120 HZ2 0.19 -0.05 -0.01 -0.04 7.44 7.54 2jriA1 TRP 120 HZ3 0.03 0.01 -0.11 -0.04 7.13 7.01 2jriA1 TRP 120 HH2 -0.02 -0.17 -0.12 -0.04 7.19 6.84 2jriA1 PHE 121 H 0.35 0.63 0.30 -0.55 8.34 9.07 2jriA1 PHE 121 HA 0.21 0.17 0.95 -0.75 4.62 5.20 2jriA1 PHE 121 HB2 0.14 -0.07 0.14 -0.04 3.15 3.32 2jriA1 PHE 121 HB3 0.15 0.07 -0.07 -0.04 3.06 3.17 2jriA1 PHE 121 HD2 -0.07 0.03 -0.10 -0.04 7.28 7.10 2jriA1 PHE 121 HE2 -0.12 0.02 -0.12 -0.04 7.38 7.11 2jriA1 PHE 121 HZ 0.04 0.02 -0.11 -0.04 7.32 7.23 2jriA1 THR 122 H 0.29 0.31 0.18 -0.55 8.28 8.50 2jriA1 THR 122 HA 0.16 0.08 0.88 -0.75 4.39 4.76 2jriA1 THR 122 HB 0.06 0.15 0.32 -0.04 4.32 4.81 2jriA1 THR 122 HG23 0.03 0.02 -0.07 -0.04 1.22 1.15 2jriA1 VAL 123 H -0.04 0.42 0.31 -0.55 8.24 8.38 2jriA1 VAL 123 HA -0.00 0.34 1.11 -0.75 4.13 4.83 2jriA1 VAL 123 HB -1.17 0.04 0.11 -0.04 2.12 1.07 2jriA1 VAL 123 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.78 2jriA1 VAL 123 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 2jriA1 ARG 124 H 0.09 0.73 0.41 -0.55 8.46 9.13 2jriA1 ARG 124 HA 0.01 0.06 0.98 -0.75 4.34 4.64 2jriA1 ARG 124 HB2 -0.13 0.07 0.11 -0.04 1.90 1.91 2jriA1 ARG 124 HB3 -0.03 0.06 -0.05 -0.04 1.80 1.74 2jriA1 ARG 124 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 2jriA1 ARG 124 HG3 -0.10 -0.07 -0.11 -0.04 1.67 1.35 2jriA1 ARG 124 HD2 -0.09 -0.07 -0.04 -0.04 3.22 2.98 2jriA1 ARG 124 HD3 -0.04 0.33 -0.00 -0.04 3.22 3.47 2jriA1 LYS 125 H -0.69 0.63 0.37 -0.55 8.42 8.17 2jriA1 LYS 125 HA -1.35 0.03 0.72 -0.75 4.32 2.97 2jriA1 LYS 125 HB2 -2.24 0.03 0.08 -0.04 1.87 -0.30 2jriA1 LYS 125 HB3 -0.72 0.02 0.26 -0.04 1.79 1.32 2jriA1 LYS 125 HG2 -0.63 0.06 -0.17 -0.04 1.46 0.67 2jriA1 LYS 125 HG3 -0.50 0.08 -0.07 -0.04 1.46 0.93 2jriA1 LYS 125 HD2 -0.25 0.01 -0.03 -0.04 1.69 1.38 2jriA1 LYS 125 HD3 -0.32 -0.14 -0.38 -0.04 1.68 0.80 2jriA1 LYS 125 HE2 -0.19 0.08 -0.41 -0.04 2.99 2.42 2jriA1 LYS 125 HE3 -0.13 0.00 -0.07 -0.04 2.99 2.76 2jriA1 LEU 126 H -0.40 0.80 0.35 -0.55 8.37 8.57 2jriA1 LEU 126 HA -0.33 0.08 0.85 -0.75 4.35 4.20 2jriA1 LEU 126 HB2 -0.77 -0.02 -0.03 -0.04 1.64 0.78 2jriA1 LEU 126 HB3 -0.87 -0.02 -0.07 -0.04 1.64 0.64 2jriA1 LEU 126 HG -0.85 -0.03 -0.09 -0.04 1.64 0.63 2jriA1 LEU 126 HD13 -0.29 0.04 -0.14 -0.04 0.93 0.49 2jriA1 LEU 126 HD23 -0.27 0.05 -0.35 -0.04 0.89 0.28 2jriA1 GLY 127 H -0.21 0.08 0.14 -0.55 8.43 7.90 2jriA1 GLY 127 HA2 -0.10 0.22 0.40 -0.51 4.01 4.02 2jriA1 GLY 127 HA3 -0.10 0.02 0.22 -0.51 4.01 3.63 2jriA1 LYS 128 H -0.03 0.24 0.40 -0.55 8.42 8.48 2jriA1 LYS 128 HA -0.02 0.18 0.81 -0.75 4.32 4.54 2jriA1 LYS 128 HB2 0.03 -0.08 0.20 -0.04 1.87 1.99 2jriA1 LYS 128 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 2jriA1 LYS 128 HG2 0.02 0.06 0.12 -0.04 1.46 1.62 2jriA1 LYS 128 HG3 0.04 -0.12 -0.03 -0.04 1.46 1.31 2jriA1 LYS 128 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 2jriA1 LYS 128 HD3 0.02 0.12 -0.08 -0.04 1.68 1.69 2jriA1 LYS 128 HE2 0.03 -0.14 0.02 -0.04 2.99 2.86 2jriA1 LYS 128 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 2jriA1 GLN 129 H -0.01 0.63 0.28 -0.55 8.47 8.82 2jriA1 GLN 129 HA 0.21 0.13 0.91 -0.75 4.36 4.85 2jriA1 GLN 129 HB2 0.33 0.06 0.08 -0.04 2.15 2.58 2jriA1 GLN 129 HB3 0.20 -0.04 0.17 -0.04 2.02 2.30 2jriA1 GLN 129 HG2 0.10 -0.00 -0.33 -0.04 2.40 2.12 2jriA1 GLN 129 HG3 0.11 -0.01 -0.04 -0.04 2.39 2.41 2jriA1 GLN 129 HE21 0.11 0.57 0.16 -0.04 6.97 7.77 2jriA1 GLN 129 HE22 0.10 -0.32 0.17 -0.04 7.69 7.60 2jriA1 TRP 130 H 0.36 0.41 0.29 -0.55 7.97 8.48 2jriA1 TRP 130 HA 0.15 0.20 1.10 -0.75 4.62 5.32 2jriA1 TRP 130 HB2 0.06 0.02 0.08 -0.04 3.23 3.35 2jriA1 TRP 130 HB3 0.05 -0.01 -0.10 -0.04 3.23 3.12 2jriA1 TRP 130 HD1 0.07 -0.07 -0.28 -0.04 7.22 6.90 2jriA1 TRP 130 HE1 0.06 0.10 -0.06 -0.04 10.20 10.25 2jriA1 TRP 130 HE3 -0.01 -0.05 -0.37 -0.04 7.59 7.13 2jriA1 TRP 130 HZ2 0.07 0.20 -0.22 -0.04 7.44 7.45 2jriA1 TRP 130 HZ3 0.09 -0.12 -0.30 -0.04 7.13 6.76 2jriA1 TRP 130 HH2 0.17 -0.24 -0.76 -0.04 7.19 6.32 2jriA1 PHE 131 H 0.28 0.83 0.35 -0.55 8.34 9.25 2jriA1 PHE 131 HA -0.01 0.20 0.89 -0.75 4.62 4.95 2jriA1 PHE 131 HB2 -0.06 0.09 0.07 -0.04 3.15 3.21 2jriA1 PHE 131 HB3 -0.04 -0.00 -0.13 -0.04 3.06 2.85 2jriA1 PHE 131 HD2 -0.05 -0.11 -0.44 -0.04 7.28 6.64 2jriA1 PHE 131 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.21 2jriA1 PHE 131 HZ -0.04 0.00 -0.04 -0.04 7.32 7.19 2jriA1 ASN 132 H -0.06 0.29 0.12 -0.55 8.53 8.33 2jriA1 ASN 132 HA 0.02 0.39 1.05 -0.75 4.76 5.47 2jriA1 ASN 132 HB2 -0.15 -0.01 -0.05 -0.04 2.88 2.63 2jriA1 ASN 132 HB3 -0.18 -0.05 0.16 -0.04 2.79 2.69 2jriA1 ASN 132 HD21 -0.42 0.00 -0.06 -0.04 7.03 6.50 2jriA1 ASN 132 HD22 -0.70 -0.06 -0.11 -0.04 7.74 6.83 2jriA1 LEU 133 H 0.06 0.75 0.35 -0.55 8.37 8.99 2jriA1 LEU 133 HA 0.07 0.14 0.80 -0.75 4.35 4.61 2jriA1 LEU 133 HB2 0.05 0.06 -0.04 -0.04 1.64 1.67 2jriA1 LEU 133 HB3 0.09 0.06 0.02 -0.04 1.64 1.77 2jriA1 LEU 133 HG 0.09 -0.05 -0.41 -0.04 1.64 1.23 2jriA1 LEU 133 HD13 0.09 0.01 -0.10 -0.04 0.93 0.89 2jriA1 LEU 133 HD23 0.09 0.02 -0.15 -0.04 0.89 0.82 2jriA1 ASN 134 H 0.15 0.49 0.23 -0.55 8.53 8.85 2jriA1 ASN 134 HA 0.09 0.14 0.51 -0.75 4.76 4.75 2jriA1 ASN 134 HB2 0.19 0.05 -0.19 -0.04 2.88 2.88 2jriA1 ASN 134 HB3 0.20 -0.38 0.17 -0.04 2.79 2.73 2jriA1 ASN 134 HD21 0.34 -0.07 -0.03 -0.04 7.03 7.23 2jriA1 ASN 134 HD22 0.42 0.70 0.31 -0.04 7.74 9.13 2jriA1 SER 135 H 0.22 0.12 0.17 -0.55 8.46 8.43 2jriA1 SER 135 HA 0.21 0.27 0.78 -0.75 4.49 5.00 2jriA1 SER 135 HB2 0.12 -0.06 0.01 -0.04 3.95 3.98 2jriA1 SER 135 HB3 0.07 0.24 0.10 -0.04 3.93 4.31 2jriA1 LEU 136 H 0.16 -0.02 -0.05 -0.55 8.37 7.92 2jriA1 LEU 136 HA 0.09 0.24 0.76 -0.75 4.35 4.69 2jriA1 LEU 136 HB2 0.14 -0.07 0.05 -0.04 1.64 1.72 2jriA1 LEU 136 HB3 0.14 0.02 0.08 -0.04 1.64 1.83 2jriA1 LEU 136 HG 0.08 0.03 0.16 -0.04 1.64 1.88 2jriA1 LEU 136 HD13 0.08 0.01 0.04 -0.04 0.93 1.02 2jriA1 LEU 136 HD23 0.16 0.00 0.04 -0.04 0.89 1.05 2jriA1 LEU 137 H 0.13 0.27 -0.80 -0.55 8.37 7.43 2jriA1 LEU 137 HA 0.07 0.10 0.70 -0.75 4.35 4.46 2jriA1 LEU 137 HB2 0.12 -0.18 -0.04 -0.04 1.64 1.50 2jriA1 LEU 137 HB3 0.06 0.17 -0.04 -0.04 1.64 1.79 2jriA1 LEU 137 HG 0.11 -0.02 -0.44 -0.04 1.64 1.25 2jriA1 LEU 137 HD13 0.08 0.01 -0.17 -0.04 0.93 0.81 2jriA1 LEU 137 HD23 0.03 0.04 0.08 -0.04 0.89 1.00 2jriA1 THR 138 H 0.07 0.14 0.05 -0.55 8.28 7.98 2jriA1 THR 138 HA 0.17 0.23 0.70 -0.75 4.39 4.73 2jriA1 THR 138 HB 0.08 0.00 0.02 -0.04 4.32 4.38 2jriA1 THR 138 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 2jriA1 GLY 139 H 0.03 -0.05 -0.07 -0.55 8.43 7.79 2jriA1 GLY 139 HA2 -0.01 0.27 0.82 -0.51 4.01 4.58 2jriA1 GLY 139 HA3 -0.02 -0.03 0.26 -0.51 4.01 3.71 2jriA1 PRO 140 HA -0.03 0.29 0.45 -0.51 4.44 4.64 2jriA1 PRO 140 HB2 -0.25 -0.03 0.08 -0.04 2.28 2.04 2jriA1 PRO 140 HB3 0.18 0.04 -0.03 -0.04 2.02 2.17 2jriA1 PRO 140 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 2jriA1 PRO 140 HG3 0.03 0.08 -0.00 -0.04 2.03 2.10 2jriA1 PRO 140 HD2 -0.05 0.04 0.17 -0.04 3.68 3.80 2jriA1 PRO 140 HD3 -0.02 0.40 0.28 -0.04 3.65 4.26 2jriA1 GLU 141 H -0.12 0.44 0.34 -0.55 8.60 8.71 2jriA1 GLU 141 HA -0.20 0.01 0.41 -0.75 4.29 3.76 2jriA1 GLU 141 HB2 -0.22 -0.08 0.21 -0.04 2.09 1.95 2jriA1 GLU 141 HB3 -0.23 0.00 0.01 -0.04 1.99 1.73 2jriA1 GLU 141 HG2 -0.13 0.01 0.04 -0.04 2.34 2.22 2jriA1 GLU 141 HG3 -0.13 0.13 0.15 -0.04 2.34 2.46 2jriA1 LEU 142 H -0.29 0.18 0.30 -0.55 8.37 8.02 2jriA1 LEU 142 HA -0.52 0.14 0.53 -0.75 4.35 3.75 2jriA1 LEU 142 HB2 -0.22 -0.08 0.19 -0.04 1.64 1.49 2jriA1 LEU 142 HB3 -0.23 -0.02 0.02 -0.04 1.64 1.38 2jriA1 LEU 142 HG -0.33 0.16 0.18 -0.04 1.64 1.61 2jriA1 LEU 142 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 2jriA1 LEU 142 HD23 -0.72 0.00 -0.01 -0.04 0.89 0.12 2jriA1 ILE 143 H -0.08 0.83 0.44 -0.55 8.25 8.89 2jriA1 ILE 143 HA -0.04 0.05 0.87 -0.75 4.18 4.30 2jriA1 ILE 143 HB 0.16 -0.00 0.13 -0.04 1.89 2.13 2jriA1 ILE 143 HG12 -0.24 -0.06 -0.16 -0.04 1.49 0.99 2jriA1 ILE 143 HG13 -0.16 0.37 -0.10 -0.04 1.21 1.28 2jriA1 ILE 143 HG23 0.03 0.01 -0.16 -0.04 0.93 0.77 2jriA1 ILE 143 HD13 -0.34 -0.03 -0.17 -0.04 0.88 0.30 2jriA1 SER 144 H 0.03 0.15 0.15 -0.55 8.46 8.24 2jriA1 SER 144 HA 0.08 0.21 0.58 -0.75 4.49 4.61 2jriA1 SER 144 HB2 0.07 -0.25 0.04 -0.04 3.95 3.77 2jriA1 SER 144 HB3 0.03 0.12 0.14 -0.04 3.93 4.18 2jriA1 ASP 145 H 0.10 0.24 0.22 -0.55 8.40 8.41 2jriA1 ASP 145 HA 0.09 0.16 0.39 -0.75 4.63 4.51 2jriA1 ASP 145 HB2 0.08 0.05 0.09 -0.04 2.71 2.90 2jriA1 ASP 145 HB3 0.11 0.15 0.20 -0.04 2.70 3.13 2jriA1 THR 146 H 0.06 0.12 -0.05 -0.55 8.28 7.86 2jriA1 THR 146 HA 0.02 0.14 0.43 -0.75 4.39 4.22 2jriA1 THR 146 HB 0.05 0.02 -0.02 -0.04 4.32 4.34 2jriA1 THR 146 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 2jriA1 TYR 147 H 0.14 0.03 -0.46 -0.55 8.29 7.44 2jriA1 TYR 147 HA -0.01 0.12 0.50 -0.75 4.56 4.42 2jriA1 TYR 147 HB2 -0.03 0.01 0.08 -0.04 3.06 3.07 2jriA1 TYR 147 HB3 -0.05 0.03 0.11 -0.04 2.98 3.02 2jriA1 TYR 147 HD2 -0.10 -0.00 -0.03 -0.04 7.15 6.97 2jriA1 TYR 147 HE2 -0.24 0.03 -0.05 -0.04 6.85 6.55 2jriA1 LEU 148 H 0.02 0.57 -0.22 -0.55 8.37 8.20 2jriA1 LEU 148 HA -0.11 0.01 0.30 -0.75 4.35 3.80 2jriA1 LEU 148 HB2 -0.17 0.13 -0.03 -0.04 1.64 1.53 2jriA1 LEU 148 HB3 -0.19 0.10 0.04 -0.04 1.64 1.56 2jriA1 LEU 148 HG -0.38 -0.08 -0.24 -0.04 1.64 0.90 2jriA1 LEU 148 HD13 -0.20 -0.00 -0.12 -0.04 0.93 0.56 2jriA1 LEU 148 HD23 -1.18 0.02 -0.31 -0.04 0.89 -0.62 2jriA1 ALA 149 H -0.08 0.34 -0.31 -0.55 8.40 7.80 2jriA1 ALA 149 HA -0.11 0.04 0.35 -0.75 4.34 3.86 2jriA1 ALA 149 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 2jriA1 LEU 150 H -0.11 0.26 -0.34 -0.55 8.37 7.64 2jriA1 LEU 150 HA -0.08 0.07 0.49 -0.75 4.35 4.08 2jriA1 LEU 150 HB2 -0.06 0.02 0.10 -0.04 1.64 1.67 2jriA1 LEU 150 HB3 -0.19 0.11 0.15 -0.04 1.64 1.66 2jriA1 LEU 150 HG -0.09 -0.03 -0.16 -0.04 1.64 1.32 2jriA1 LEU 150 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2jriA1 LEU 150 HD23 0.02 0.00 -0.01 -0.04 0.89 0.85 2jriA1 PHE 151 H -0.24 0.67 -0.07 -0.55 8.34 8.15 2jriA1 PHE 151 HA -0.34 -0.00 0.34 -0.75 4.62 3.87 2jriA1 PHE 151 HB2 -0.75 0.06 0.02 -0.04 3.15 2.44 2jriA1 PHE 151 HB3 -0.28 0.09 0.12 -0.04 3.06 2.95 2jriA1 PHE 151 HD2 -0.10 0.02 -0.09 -0.04 7.28 7.06 2jriA1 PHE 151 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.21 2jriA1 PHE 151 HZ -0.33 -0.03 -0.10 -0.04 7.32 6.82 2jriA1 LEU 152 H -0.11 0.69 -0.17 -0.55 8.37 8.23 2jriA1 LEU 152 HA -0.27 -0.01 0.33 -0.75 4.35 3.64 2jriA1 LEU 152 HB2 -0.15 0.16 0.12 -0.04 1.64 1.74 2jriA1 LEU 152 HB3 -0.00 0.01 -0.05 -0.04 1.64 1.56 2jriA1 LEU 152 HG -0.54 -0.01 -0.02 -0.04 1.64 1.03 2jriA1 LEU 152 HD13 -0.64 -0.01 -0.04 -0.04 0.93 0.19 2jriA1 LEU 152 HD23 -0.39 0.06 -0.07 -0.04 0.89 0.44 2jriA1 ALA 153 H -0.11 0.33 -0.32 -0.55 8.40 7.75 2jriA1 ALA 153 HA -0.08 0.05 0.44 -0.75 4.34 4.00 2jriA1 ALA 153 HB3 -0.07 0.04 0.13 -0.04 1.41 1.48 2jriA1 GLN 154 H -0.15 0.68 -0.07 -0.55 8.47 8.38 2jriA1 GLN 154 HA -0.09 0.01 0.39 -0.75 4.36 3.92 2jriA1 GLN 154 HB2 -0.22 0.12 0.14 -0.04 2.15 2.14 2jriA1 GLN 154 HB3 -0.11 -0.06 0.01 -0.04 2.02 1.83 2jriA1 GLN 154 HG2 -0.10 0.29 0.01 -0.04 2.40 2.56 2jriA1 GLN 154 HG3 -0.05 -0.06 -0.05 -0.04 2.39 2.20 2jriA1 GLN 154 HE21 -0.06 0.01 -0.07 -0.04 6.97 6.81 2jriA1 GLN 154 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.56 2jriA1 LEU 155 H -0.31 0.57 -0.26 -0.55 8.37 7.82 2jriA1 LEU 155 HA -0.19 -0.02 0.41 -0.75 4.35 3.80 2jriA1 LEU 155 HB2 -0.23 0.22 0.14 -0.04 1.64 1.73 2jriA1 LEU 155 HB3 -0.15 -0.09 -0.01 -0.04 1.64 1.35 2jriA1 LEU 155 HG -0.95 0.46 0.01 -0.04 1.64 1.12 2jriA1 LEU 155 HD13 -0.36 -0.04 -0.13 -0.04 0.93 0.36 2jriA1 LEU 155 HD23 -0.93 -0.04 -0.08 -0.04 0.89 -0.21 2jriA1 GLN 156 H -0.11 0.48 -0.14 -0.55 8.47 8.16 2jriA1 GLN 156 HA -0.05 0.02 0.42 -0.75 4.36 4.00 2jriA1 GLN 156 HB2 -0.08 0.13 0.23 -0.04 2.15 2.39 2jriA1 GLN 156 HB3 -0.09 -0.02 0.08 -0.04 2.02 1.95 2jriA1 GLN 156 HG2 -0.12 -0.02 0.15 -0.04 2.40 2.37 2jriA1 GLN 156 HG3 -0.06 0.04 0.13 -0.04 2.39 2.46 2jriA1 GLN 156 HE21 -0.47 0.51 0.19 -0.04 6.97 7.15 2jriA1 GLN 156 HE22 -0.54 -0.09 0.03 -0.04 7.69 7.04 2jriA1 GLN 157 H -0.06 0.52 -0.13 -0.55 8.47 8.25 2jriA1 GLN 157 HA -0.03 0.03 0.40 -0.75 4.36 4.00 2jriA1 GLN 157 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 2jriA1 GLN 157 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 2jriA1 GLN 157 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 2jriA1 GLN 157 HG3 -0.05 0.28 0.10 -0.04 2.39 2.68 2jriA1 GLN 157 HE21 -0.04 -0.05 -0.08 -0.04 6.97 6.77 2jriA1 GLN 157 HE22 -0.05 0.01 -0.14 -0.04 7.69 7.47 2jriA1 GLU 158 H -0.02 0.49 -0.18 -0.55 8.60 8.35 2jriA1 GLU 158 HA 0.02 0.01 0.45 -0.75 4.29 4.02 2jriA1 GLU 158 HB2 -0.03 0.06 0.12 -0.04 2.09 2.20 2jriA1 GLU 158 HB3 0.08 -0.01 0.13 -0.04 1.99 2.15 2jriA1 GLU 158 HG2 -0.19 -0.07 -0.04 -0.04 2.34 2.00 2jriA1 GLU 158 HG3 -0.45 -0.01 -0.11 -0.04 2.34 1.73 2jriA1 GLY 159 H 0.05 0.41 -0.20 -0.55 8.43 8.14 2jriA1 GLY 159 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 2jriA1 GLY 159 HA3 0.10 0.14 0.92 -0.51 4.01 4.66 2jriA1 TYR 160 H 0.14 0.62 0.19 -0.55 8.29 8.68 2jriA1 TYR 160 HA 0.00 0.25 0.57 -0.75 4.56 4.63 2jriA1 TYR 160 HB2 -0.14 0.09 0.15 -0.04 3.06 3.12 2jriA1 TYR 160 HB3 -0.11 -0.11 -0.16 -0.04 2.98 2.56 2jriA1 TYR 160 HD2 -0.22 -0.06 -0.28 -0.04 7.15 6.56 2jriA1 TYR 160 HE2 -0.53 -0.00 -0.23 -0.04 6.85 6.05 2jriA1 SER 161 H -0.20 0.78 0.43 -0.55 8.46 8.93 2jriA1 SER 161 HA -0.24 0.02 0.57 -0.75 4.49 4.09 2jriA1 SER 161 HB2 -0.60 -0.11 0.23 -0.04 3.95 3.43 2jriA1 SER 161 HB3 -0.32 -0.03 0.09 -0.04 3.93 3.62 2jriA1 ILE 162 H -0.22 0.14 0.24 -0.55 8.25 7.86 2jriA1 ILE 162 HA -0.14 0.25 0.76 -0.75 4.18 4.30 2jriA1 ILE 162 HB 0.03 -0.19 0.11 -0.04 1.89 1.80 2jriA1 ILE 162 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.24 2jriA1 ILE 162 HG13 -0.06 0.26 -0.08 -0.04 1.21 1.30 2jriA1 ILE 162 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.59 2jriA1 ILE 162 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 2jriA1 PHE 163 H -0.03 0.91 0.35 -0.55 8.34 9.01 2jriA1 PHE 163 HA 0.08 0.21 0.94 -0.75 4.62 5.10 2jriA1 PHE 163 HB2 0.17 -0.06 0.26 -0.04 3.15 3.48 2jriA1 PHE 163 HB3 0.11 -0.00 0.00 -0.04 3.06 3.13 2jriA1 PHE 163 HD2 0.11 0.03 -0.09 -0.04 7.28 7.29 2jriA1 PHE 163 HE2 -0.27 -0.04 -0.08 -0.04 7.38 6.95 2jriA1 PHE 163 HZ -0.16 -0.04 -0.01 -0.04 7.32 7.06 2jriA1 VAL 164 H 0.14 0.77 0.32 -0.55 8.24 8.91 2jriA1 VAL 164 HA 0.25 0.13 0.84 -0.75 4.13 4.60 2jriA1 VAL 164 HB 0.04 -0.04 0.09 -0.04 2.12 2.16 2jriA1 VAL 164 HG13 0.04 0.02 -0.17 -0.04 0.97 0.81 2jriA1 VAL 164 HG23 -0.20 0.00 -0.10 -0.04 0.95 0.61 2jriA1 VAL 165 H 0.20 0.70 0.45 -0.55 8.24 9.05 2jriA1 VAL 165 HA 0.11 0.29 1.00 -0.75 4.13 4.79 2jriA1 VAL 165 HB 0.12 -0.04 0.21 -0.04 2.12 2.37 2jriA1 VAL 165 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 2jriA1 VAL 165 HG23 0.14 0.00 -0.09 -0.04 0.95 0.97 2jriA1 LYS 166 H 0.08 0.71 0.34 -0.55 8.42 9.00 2jriA1 LYS 166 HA 0.08 0.13 0.82 -0.75 4.32 4.59 2jriA1 LYS 166 HB2 0.06 -0.01 0.06 -0.04 1.87 1.94 2jriA1 LYS 166 HB3 0.06 0.02 -0.03 -0.04 1.79 1.80 2jriA1 LYS 166 HG2 0.06 -0.03 -0.19 -0.04 1.46 1.26 2jriA1 LYS 166 HG3 0.06 -0.01 -0.07 -0.04 1.46 1.40 2jriA1 LYS 166 HD2 0.06 -0.00 0.02 -0.04 1.69 1.73 2jriA1 LYS 166 HD3 0.07 0.04 0.02 -0.04 1.68 1.77 2jriA1 LYS 166 HE2 0.06 -0.03 -0.10 -0.04 2.99 2.88 2jriA1 LYS 166 HE3 0.07 0.00 -0.06 -0.04 2.99 2.96 2jriA1 GLY 167 H 0.06 0.16 0.19 -0.55 8.43 8.29 2jriA1 GLY 167 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 2jriA1 GLY 167 HA3 0.05 0.26 0.93 -0.51 4.01 4.75 2jriA1 ASP 168 H 0.04 0.21 0.10 -0.55 8.40 8.20 2jriA1 ASP 168 HA 0.02 0.14 0.82 -0.75 4.63 4.85 2jriA1 ASP 168 HB2 0.03 0.02 0.17 -0.04 2.71 2.88 2jriA1 ASP 168 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 2jriA1 LEU 169 H -0.00 0.20 0.09 -0.55 8.37 8.11 2jriA1 LEU 169 HA -0.04 0.19 0.66 -0.75 4.35 4.41 2jriA1 LEU 169 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.61 2jriA1 LEU 169 HB3 -0.06 0.05 -0.15 -0.04 1.64 1.44 2jriA1 LEU 169 HG -0.01 0.02 -0.13 -0.04 1.64 1.47 2jriA1 LEU 169 HD13 0.04 -0.04 -0.40 -0.04 0.93 0.49 2jriA1 LEU 169 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 2jriA1 PRO 170 HA -0.04 0.00 0.43 -0.51 4.44 4.32 2jriA1 PRO 170 HB2 -0.08 0.04 0.07 -0.04 2.28 2.26 2jriA1 PRO 170 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 2jriA1 PRO 170 HG2 -0.27 0.02 0.15 -0.04 2.03 1.89 2jriA1 PRO 170 HG3 -0.34 0.04 0.10 -0.04 2.03 1.79 2jriA1 PRO 170 HD2 -0.16 0.01 0.19 -0.04 3.68 3.69 2jriA1 PRO 170 HD3 -0.09 0.26 0.20 -0.04 3.65 3.99 2jriA1 ASP 171 H -0.05 0.12 0.27 -0.55 8.40 8.20 2jriA1 ASP 171 HA -0.08 0.12 0.52 -0.75 4.63 4.43 2jriA1 ASP 171 HB2 -0.07 -0.09 0.13 -0.04 2.71 2.63 2jriA1 ASP 171 HB3 -0.08 0.10 0.11 -0.04 2.70 2.79 2jriA1 CYS 172 H -0.05 0.08 0.16 -0.55 8.50 8.13 2jriA1 CYS 172 HA 0.01 0.31 0.87 -0.75 4.58 5.01 2jriA1 CYS 172 HB2 0.20 -0.14 0.22 -0.04 2.97 3.21 2jriA1 CYS 172 HB3 0.02 0.18 -0.01 -0.04 2.97 3.12 2jriA1 GLU 173 H 0.05 0.24 0.20 -0.55 8.60 8.55 2jriA1 GLU 173 HA -0.02 0.11 0.49 -0.75 4.29 4.11 2jriA1 GLU 173 HB2 -0.02 0.03 0.20 -0.04 2.09 2.26 2jriA1 GLU 173 HB3 -0.04 0.26 0.20 -0.04 1.99 2.36 2jriA1 GLU 173 HG2 -0.04 -0.06 0.07 -0.04 2.34 2.26 2jriA1 GLU 173 HG3 -0.03 0.02 0.13 -0.04 2.34 2.42 2jriA1 ALA 174 H -0.01 0.11 -0.17 -0.55 8.40 7.78 2jriA1 ALA 174 HA -0.08 0.08 0.31 -0.75 4.34 3.89 2jriA1 ALA 174 HB3 -0.08 0.04 0.06 -0.04 1.41 1.39 2jriA1 ASP 175 H -0.07 0.30 -0.57 -0.55 8.40 7.51 2jriA1 ASP 175 HA -0.16 -0.03 0.59 -0.75 4.63 4.27 2jriA1 ASP 175 HB2 -0.12 -0.03 0.13 -0.04 2.71 2.65 2jriA1 ASP 175 HB3 -0.08 0.14 0.11 -0.04 2.70 2.83 2jriA1 GLN 176 H -0.06 0.21 -0.06 -0.55 8.47 8.01 2jriA1 GLN 176 HA -0.05 0.13 0.46 -0.75 4.36 4.15 2jriA1 GLN 176 HB2 -0.04 0.05 0.22 -0.04 2.15 2.34 2jriA1 GLN 176 HB3 -0.03 0.01 0.03 -0.04 2.02 1.98 2jriA1 GLN 176 HG2 -0.04 0.00 0.02 -0.04 2.40 2.35 2jriA1 GLN 176 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 2jriA1 GLN 176 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2jriA1 GLN 176 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2jriA1 LEU 177 H -0.06 0.51 -0.01 -0.55 8.37 8.27 2jriA1 LEU 177 HA -0.04 0.10 0.46 -0.75 4.35 4.13 2jriA1 LEU 177 HB2 -0.04 0.02 0.09 -0.04 1.64 1.67 2jriA1 LEU 177 HB3 -0.04 -0.02 0.09 -0.04 1.64 1.63 2jriA1 LEU 177 HG -0.08 0.05 -0.01 -0.04 1.64 1.56 2jriA1 LEU 177 HD13 -0.05 0.02 -0.21 -0.04 0.93 0.65 2jriA1 LEU 177 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.60 2jriA1 LEU 178 H -0.09 0.20 -0.59 -0.55 8.37 7.34 2jriA1 LEU 178 HA -0.05 0.11 0.52 -0.75 4.35 4.18 2jriA1 LEU 178 HB2 -0.19 0.39 0.17 -0.04 1.64 1.97 2jriA1 LEU 178 HB3 -0.15 -0.07 -0.18 -0.04 1.64 1.20 2jriA1 LEU 178 HG -0.58 -0.03 -0.08 -0.04 1.64 0.91 2jriA1 LEU 178 HD13 0.10 -0.01 0.05 -0.04 0.93 1.03 2jriA1 LEU 178 HD23 -0.15 0.02 -0.05 -0.04 0.89 0.67 2jriA1 GLN 179 H -0.05 0.29 -0.54 -0.55 8.47 7.63 2jriA1 GLN 179 HA -0.03 0.05 0.42 -0.75 4.36 4.05 2jriA1 GLN 179 HB2 -0.03 0.22 0.13 -0.04 2.15 2.42 2jriA1 GLN 179 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 2jriA1 GLN 179 HG2 -0.06 0.15 0.15 -0.04 2.40 2.60 2jriA1 GLN 179 HG3 -0.04 -0.06 0.09 -0.04 2.39 2.34 2jriA1 GLN 179 HE21 -0.04 -0.08 0.02 -0.04 6.97 6.83 2jriA1 GLN 179 HE22 -0.03 0.02 0.01 -0.04 7.69 7.66 2jriA1 MET 180 H -0.02 0.22 -0.52 -0.55 8.47 7.61 2jriA1 MET 180 HA -0.01 0.16 0.63 -0.75 4.52 4.55 2jriA1 MET 180 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 2jriA1 MET 180 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 2jriA1 MET 180 HG2 -0.02 0.42 0.08 -0.04 2.63 3.08 2jriA1 MET 180 HG3 -0.01 -0.06 -0.19 -0.04 2.56 2.27 2jriA1 MET 180 HE3 -0.02 -0.02 0.04 -0.04 2.10 2.07 2jriA1 ILE 181 H 0.00 0.32 -0.54 -0.55 8.25 7.48 2jriA1 ILE 181 HA 0.01 0.09 0.83 -0.75 4.18 4.35 2jriA1 ILE 181 HB 0.05 0.12 0.17 -0.04 1.89 2.19 2jriA1 ILE 181 HG12 0.01 0.01 -0.06 -0.04 1.49 1.40 2jriA1 ILE 181 HG13 0.04 -0.01 -0.00 -0.04 1.21 1.19 2jriA1 ILE 181 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.81 2jriA1 ILE 181 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 2jriA1 ARG 182 H 0.01 0.17 0.03 -0.55 8.46 8.12 2jriA1 ARG 182 HA 0.01 0.03 0.15 -0.75 4.34 3.78 2jriA1 ARG 182 HB2 0.01 -0.02 0.05 -0.04 1.90 1.89 2jriA1 ARG 182 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 2jriA1 ARG 182 HG2 0.03 0.10 -0.41 -0.04 1.67 1.35 2jriA1 ARG 182 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 2jriA1 ARG 182 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.13 2jriA1 ARG 182 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12