============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 11 0.840 -16.259 24.294 6.500 -99.200 -91.000 PHE 26 1.000 -1.719 1.740 7.853 -99.200 -91.000 PHE 38 1.000 10.026 -13.615 -1.762 -99.200 -91.000 PHE 50 1.000 -1.878 0.712 1.306 -99.200 -91.000 PHE 68 1.000 1.893 5.268 -1.687 -99.200 -91.000 HIS 75 0.900 19.272 -5.216 -6.206 -99.200 -91.000 TRP 115 1.040 -7.400 9.327 -4.648 -99.200 -91.000 TRP6 115 1.020 -5.762 7.927 -3.604 -99.200 -91.000 PHE 128 1.000 -5.215 2.678 -3.538 -99.200 -91.000 TYR 129 0.840 -5.394 -5.647 -4.242 -99.200 -91.000 HIS 143 0.900 14.447 -7.294 10.806 -99.200 -91.000 PHE 150 1.000 -0.456 6.643 3.621 -99.200 -91.000 TYR 154 0.840 -6.281 15.184 0.746 -99.200 -91.000 HIS 158 0.900 -7.210 29.003 -0.218 -99.200 -91.000 HIS 159 0.900 -3.006 27.744 -7.353 -99.200 -91.000 HIS 160 0.900 0.623 31.610 -2.575 -99.200 -91.000 HIS 161 0.900 -3.460 22.475 -0.027 -99.200 -91.000 HIS 162 0.900 0.849 21.820 5.837 -99.200 -91.000 HIS 163 0.900 7.636 22.251 2.011 -99.200 -91.000 TYR 175 0.840 12.265 -13.979 11.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmrA3 MET 1 HA 0.01 -0.07 0.17 -0.75 4.52 3.88 2jmrA3 MET 1 HB2 0.01 -0.10 0.17 -0.04 2.15 2.19 2jmrA3 MET 1 HB3 0.01 -0.03 0.06 -0.04 2.03 2.03 2jmrA3 MET 1 HG2 0.01 -0.03 0.04 -0.04 2.63 2.61 2jmrA3 MET 1 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 2jmrA3 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 2jmrA3 ALA 2 H 0.01 0.08 0.11 -0.55 8.40 8.06 2jmrA3 ALA 2 HA 0.01 0.05 0.68 -0.75 4.34 4.32 2jmrA3 ALA 2 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 2jmrA3 ASP 3 H 0.01 0.03 0.08 -0.55 8.40 7.97 2jmrA3 ASP 3 HA 0.01 0.19 0.76 -0.75 4.63 4.83 2jmrA3 ASP 3 HB2 0.01 0.15 -0.21 -0.04 2.71 2.62 2jmrA3 ASP 3 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 2jmrA3 SER 4 H 0.00 0.19 0.26 -0.55 8.46 8.36 2jmrA3 SER 4 HA 0.00 0.10 0.27 -0.75 4.49 4.11 2jmrA3 SER 4 HB2 -0.00 -0.00 -0.01 -0.04 3.95 3.89 2jmrA3 SER 4 HB3 -0.00 0.10 0.19 -0.04 3.93 4.18 2jmrA3 THR 5 H -0.00 0.23 0.06 -0.55 8.28 8.02 2jmrA3 THR 5 HA 0.00 0.12 0.77 -0.75 4.39 4.52 2jmrA3 THR 5 HB -0.00 0.02 0.15 -0.04 4.32 4.45 2jmrA3 THR 5 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 2jmrA3 ILE 6 H -0.00 0.32 0.14 -0.55 8.25 8.15 2jmrA3 ILE 6 HA -0.01 0.10 0.72 -0.75 4.18 4.25 2jmrA3 ILE 6 HB -0.01 0.05 -0.23 -0.04 1.89 1.67 2jmrA3 ILE 6 HG12 -0.01 0.25 -0.17 -0.04 1.49 1.52 2jmrA3 ILE 6 HG13 -0.01 -0.09 -0.40 -0.04 1.21 0.67 2jmrA3 ILE 6 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.70 2jmrA3 ILE 6 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2jmrA3 THR 7 H -0.00 0.18 0.06 -0.55 8.28 7.97 2jmrA3 THR 7 HA 0.00 0.07 0.74 -0.75 4.39 4.44 2jmrA3 THR 7 HB -0.00 0.00 0.17 -0.04 4.32 4.45 2jmrA3 THR 7 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2jmrA3 ILE 8 H 0.00 0.30 0.15 -0.55 8.25 8.16 2jmrA3 ILE 8 HA -0.01 0.10 0.52 -0.75 4.18 4.04 2jmrA3 ILE 8 HB 0.02 -0.08 -0.01 -0.04 1.89 1.77 2jmrA3 ILE 8 HG12 0.00 -0.04 0.01 -0.04 1.49 1.43 2jmrA3 ILE 8 HG13 -0.00 0.10 0.02 -0.04 1.21 1.29 2jmrA3 ILE 8 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2jmrA3 ILE 8 HD13 0.01 -0.03 0.14 -0.04 0.88 0.96 2jmrA3 ARG 9 H -0.01 0.22 0.20 -0.55 8.46 8.32 2jmrA3 ARG 9 HA 0.00 0.10 0.49 -0.75 4.34 4.18 2jmrA3 ARG 9 HB2 -0.01 0.07 0.14 -0.04 1.90 2.06 2jmrA3 ARG 9 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.83 2jmrA3 ARG 9 HG2 0.00 -0.00 0.16 -0.04 1.67 1.79 2jmrA3 ARG 9 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 2jmrA3 ARG 9 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2jmrA3 ARG 9 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2jmrA3 GLY 10 H 0.01 0.20 -0.26 -0.55 8.43 7.83 2jmrA3 GLY 10 HA2 0.04 0.09 0.11 -0.51 4.01 3.74 2jmrA3 GLY 10 HA3 0.04 0.04 0.50 -0.51 4.01 4.08 2jmrA3 TYR 11 H 0.16 0.17 0.11 -0.55 8.29 8.19 2jmrA3 TYR 11 HA -0.01 0.14 0.59 -0.75 4.56 4.52 2jmrA3 TYR 11 HB2 -0.01 0.07 0.12 -0.04 3.06 3.19 2jmrA3 TYR 11 HB3 -0.01 0.00 0.13 -0.04 2.98 3.06 2jmrA3 TYR 11 HD2 -0.01 0.02 -0.12 -0.04 7.15 6.99 2jmrA3 TYR 11 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.81 2jmrA3 VAL 12 H 0.10 -0.04 -0.42 -0.55 8.24 7.34 2jmrA3 VAL 12 HA 0.14 -0.07 0.15 -0.75 4.13 3.59 2jmrA3 VAL 12 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 2jmrA3 VAL 12 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 2jmrA3 VAL 12 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.78 2jmrA3 ARG 13 H 0.07 0.05 -0.07 -0.55 8.46 7.95 2jmrA3 ARG 13 HA -0.06 -0.00 0.23 -0.75 4.34 3.76 2jmrA3 ARG 13 HB2 -0.04 0.03 0.04 -0.04 1.90 1.88 2jmrA3 ARG 13 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 2jmrA3 ARG 13 HG2 -0.03 -0.01 -0.22 -0.04 1.67 1.37 2jmrA3 ARG 13 HG3 -0.06 -0.10 -0.70 -0.04 1.67 0.78 2jmrA3 ARG 13 HD2 -0.10 0.07 -0.35 -0.04 3.22 2.80 2jmrA3 ARG 13 HD3 -0.15 0.15 -0.31 -0.04 3.22 2.86 2jmrA3 ASP 14 H -1.23 0.31 -0.27 -0.55 8.40 6.66 2jmrA3 ASP 14 HA -0.36 0.13 0.33 -0.75 4.63 3.98 2jmrA3 ASP 14 HB2 -0.24 -0.24 0.20 -0.04 2.71 2.39 2jmrA3 ASP 14 HB3 -0.87 0.14 0.20 -0.04 2.70 2.13 2jmrA3 ASN 15 H -0.18 0.07 -0.14 -0.55 8.53 7.73 2jmrA3 ASN 15 HA -0.04 0.20 0.56 -0.75 4.76 4.72 2jmrA3 ASN 15 HB2 -0.05 -0.01 0.08 -0.04 2.88 2.86 2jmrA3 ASN 15 HB3 0.02 -0.02 0.23 -0.04 2.79 2.98 2jmrA3 ASN 15 HD21 -0.05 -0.13 0.01 -0.04 7.03 6.82 2jmrA3 ASN 15 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2jmrA3 GLY 16 H -0.14 0.31 -0.59 -0.55 8.43 7.47 2jmrA3 GLY 16 HA2 -0.16 0.01 -0.07 -0.51 4.01 3.29 2jmrA3 GLY 16 HA3 -0.08 0.07 0.65 -0.51 4.01 4.14 2jmrA3 CYS 17 H -0.87 0.21 0.15 -0.55 8.50 7.44 2jmrA3 CYS 17 HA -0.23 0.36 0.87 -0.75 4.58 4.83 2jmrA3 CYS 17 HB2 -0.63 -0.08 -0.20 -0.04 2.97 2.02 2jmrA3 CYS 17 HB3 -0.19 0.16 -0.24 -0.04 2.97 2.67 2jmrA3 SER 18 H -0.09 0.62 -0.02 -0.55 8.46 8.43 2jmrA3 SER 18 HA 0.03 0.06 0.65 -0.75 4.49 4.48 2jmrA3 SER 18 HB2 -0.01 0.06 -0.04 -0.04 3.95 3.91 2jmrA3 SER 18 HB3 0.01 0.14 0.08 -0.04 3.93 4.12 2jmrA3 VAL 19 H 0.09 0.10 0.06 -0.55 8.24 7.93 2jmrA3 VAL 19 HA 0.09 0.10 0.79 -0.75 4.13 4.35 2jmrA3 VAL 19 HB 0.19 -0.03 0.11 -0.04 2.12 2.36 2jmrA3 VAL 19 HG13 0.06 -0.00 0.00 -0.04 0.97 0.98 2jmrA3 VAL 19 HG23 0.19 0.06 -0.01 -0.04 0.95 1.14 2jmrA3 ALA 20 H 0.02 0.64 0.30 -0.55 8.40 8.81 2jmrA3 ALA 20 HA 0.00 0.24 0.66 -0.75 4.34 4.49 2jmrA3 ALA 20 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2jmrA3 ALA 21 H -0.00 0.23 0.15 -0.55 8.40 8.23 2jmrA3 ALA 21 HA 0.01 0.06 0.40 -0.75 4.34 4.06 2jmrA3 ALA 21 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 2jmrA3 GLU 22 H -0.03 0.02 -0.76 -0.55 8.60 7.29 2jmrA3 GLU 22 HA -0.00 0.25 0.85 -0.75 4.29 4.64 2jmrA3 GLU 22 HB2 -0.01 0.06 0.16 -0.04 2.09 2.25 2jmrA3 GLU 22 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 2jmrA3 GLU 22 HG2 -0.05 -0.06 -0.06 -0.04 2.34 2.13 2jmrA3 GLU 22 HG3 -0.13 0.05 -0.20 -0.04 2.34 2.02 2jmrA3 SER 23 H -0.07 0.45 -0.10 -0.55 8.46 8.19 2jmrA3 SER 23 HA -0.62 0.17 0.39 -0.75 4.49 3.67 2jmrA3 SER 23 HB2 0.07 -0.01 0.23 -0.04 3.95 4.20 2jmrA3 SER 23 HB3 -0.48 0.18 0.08 -0.04 3.93 3.68 2jmrA3 THR 24 H 0.02 0.01 -0.10 -0.55 8.28 7.67 2jmrA3 THR 24 HA -0.03 0.14 0.79 -0.75 4.39 4.54 2jmrA3 THR 24 HB 0.01 0.02 0.03 -0.04 4.32 4.34 2jmrA3 THR 24 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.15 2jmrA3 ASN 25 H 0.09 0.13 -0.11 -0.55 8.53 8.10 2jmrA3 ASN 25 HA 0.13 0.20 0.68 -0.75 4.76 5.02 2jmrA3 ASN 25 HB2 0.08 0.02 0.10 -0.04 2.88 3.03 2jmrA3 ASN 25 HB3 0.06 0.03 0.06 -0.04 2.79 2.90 2jmrA3 ASN 25 HD21 0.01 0.06 -0.08 -0.04 7.03 6.98 2jmrA3 ASN 25 HD22 0.00 -0.03 -0.14 -0.04 7.74 7.53 2jmrA3 PHE 26 H 0.38 0.44 -0.01 -0.55 8.34 8.60 2jmrA3 PHE 26 HA 0.06 0.03 0.23 -0.75 4.62 4.19 2jmrA3 PHE 26 HB2 0.08 0.04 0.12 -0.04 3.15 3.35 2jmrA3 PHE 26 HB3 0.10 0.02 -0.12 -0.04 3.06 3.02 2jmrA3 PHE 26 HD2 0.16 -0.02 -0.05 -0.04 7.28 7.32 2jmrA3 PHE 26 HE2 0.34 -0.02 -0.04 -0.04 7.38 7.62 2jmrA3 PHE 26 HZ 0.47 -0.03 -0.01 -0.04 7.32 7.71 2jmrA3 THR 27 H 0.06 0.15 0.12 -0.55 8.28 8.05 2jmrA3 THR 27 HA -0.13 0.21 0.85 -0.75 4.39 4.57 2jmrA3 THR 27 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 2jmrA3 THR 27 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.06 2jmrA3 VAL 28 H -0.22 0.73 0.20 -0.55 8.24 8.41 2jmrA3 VAL 28 HA -0.14 0.15 0.82 -0.75 4.13 4.21 2jmrA3 VAL 28 HB -0.30 -0.08 0.05 -0.04 2.12 1.75 2jmrA3 VAL 28 HG13 -0.05 0.03 -0.10 -0.04 0.97 0.81 2jmrA3 VAL 28 HG23 -0.89 0.05 -0.26 -0.04 0.95 -0.19 2jmrA3 ASP 29 H -0.03 0.26 0.07 -0.55 8.40 8.14 2jmrA3 ASP 29 HA -0.02 0.04 0.82 -0.75 4.63 4.72 2jmrA3 ASP 29 HB2 0.00 0.01 0.06 -0.04 2.71 2.74 2jmrA3 ASP 29 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 2jmrA3 LEU 30 H 0.01 0.12 0.05 -0.55 8.37 8.00 2jmrA3 LEU 30 HA 0.02 0.21 0.81 -0.75 4.35 4.64 2jmrA3 LEU 30 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 2jmrA3 LEU 30 HB3 0.04 0.05 0.00 -0.04 1.64 1.69 2jmrA3 LEU 30 HG -0.01 0.02 -0.08 -0.04 1.64 1.54 2jmrA3 LEU 30 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 2jmrA3 LEU 30 HD23 -0.04 0.01 -0.38 -0.04 0.89 0.44 2jmrA3 MET 31 H 0.03 0.05 0.16 -0.55 8.47 8.17 2jmrA3 MET 31 HA 0.04 -0.01 0.33 -0.75 4.52 4.13 2jmrA3 MET 31 HB2 0.04 -0.09 0.21 -0.04 2.15 2.27 2jmrA3 MET 31 HB3 0.04 0.22 0.40 -0.04 2.03 2.65 2jmrA3 MET 31 HG2 0.05 -0.10 -0.42 -0.04 2.63 2.12 2jmrA3 MET 31 HG3 0.06 0.10 -0.35 -0.04 2.56 2.33 2jmrA3 MET 31 HE3 0.04 0.02 -0.01 -0.04 2.10 2.10 2jmrA3 GLU 32 H 0.05 0.21 0.20 -0.55 8.60 8.52 2jmrA3 GLU 32 HA 0.12 -0.15 0.91 -0.75 4.29 4.42 2jmrA3 GLU 32 HB2 0.09 -0.02 0.12 -0.04 2.09 2.23 2jmrA3 GLU 32 HB3 0.07 0.02 0.14 -0.04 1.99 2.18 2jmrA3 GLU 32 HG2 0.13 0.11 -0.23 -0.04 2.34 2.31 2jmrA3 GLU 32 HG3 0.26 -0.06 0.08 -0.04 2.34 2.58 2jmrA3 ASN 33 H 0.12 0.57 0.42 -0.55 8.53 9.10 2jmrA3 ASN 33 HA 0.13 0.16 0.82 -0.75 4.76 5.12 2jmrA3 ASN 33 HB2 0.10 0.05 0.06 -0.04 2.88 3.04 2jmrA3 ASN 33 HB3 0.34 0.08 0.04 -0.04 2.79 3.21 2jmrA3 ASN 33 HD21 0.19 0.03 -0.03 -0.04 7.03 7.17 2jmrA3 ASN 33 HD22 0.18 -0.00 -0.09 -0.04 7.74 7.78 2jmrA3 ALA 34 H 0.14 0.26 0.14 -0.55 8.40 8.40 2jmrA3 ALA 34 HA 0.09 0.08 0.86 -0.75 4.34 4.62 2jmrA3 ALA 34 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 2jmrA3 ALA 35 H 0.06 0.87 0.09 -0.55 8.40 8.87 2jmrA3 ALA 35 HA 0.09 0.06 0.39 -0.75 4.34 4.12 2jmrA3 ALA 35 HB3 0.02 0.03 -0.09 -0.04 1.41 1.34 2jmrA3 LYS 36 H 0.07 0.07 -0.28 -0.55 8.42 7.72 2jmrA3 LYS 36 HA 0.04 0.12 -0.06 -0.75 4.32 3.67 2jmrA3 LYS 36 HB2 0.02 -0.05 -0.02 -0.04 1.87 1.78 2jmrA3 LYS 36 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 2jmrA3 LYS 36 HG2 0.03 0.08 0.02 -0.04 1.46 1.54 2jmrA3 LYS 36 HG3 0.03 -0.13 -0.08 -0.04 1.46 1.24 2jmrA3 LYS 36 HD2 0.02 0.12 0.21 -0.04 1.69 1.99 2jmrA3 LYS 36 HD3 0.02 -0.08 0.06 -0.04 1.68 1.63 2jmrA3 LYS 36 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2jmrA3 LYS 36 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 2jmrA3 GLN 37 H 0.07 0.25 -0.55 -0.55 8.47 7.69 2jmrA3 GLN 37 HA -0.08 0.18 0.81 -0.75 4.36 4.51 2jmrA3 GLN 37 HB2 -0.25 0.02 0.05 -0.04 2.15 1.93 2jmrA3 GLN 37 HB3 -0.11 -0.04 -0.13 -0.04 2.02 1.69 2jmrA3 GLN 37 HG2 -0.11 -0.12 -0.08 -0.04 2.40 2.05 2jmrA3 GLN 37 HG3 -0.52 0.12 -0.18 -0.04 2.39 1.77 2jmrA3 GLN 37 HE21 -0.07 -0.17 0.03 -0.04 6.97 6.73 2jmrA3 GLN 37 HE22 -0.18 0.03 -0.00 -0.04 7.69 7.50 2jmrA3 PHE 38 H 0.19 0.41 0.09 -0.55 8.34 8.47 2jmrA3 PHE 38 HA -0.02 0.11 0.90 -0.75 4.62 4.86 2jmrA3 PHE 38 HB2 -0.03 0.02 0.25 -0.04 3.15 3.35 2jmrA3 PHE 38 HB3 -0.03 0.02 0.14 -0.04 3.06 3.15 2jmrA3 PHE 38 HD2 -0.02 0.07 0.04 -0.04 7.28 7.34 2jmrA3 PHE 38 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.24 2jmrA3 PHE 38 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.12 2jmrA3 ASN 39 H 0.06 0.25 0.05 -0.55 8.53 8.33 2jmrA3 ASN 39 HA 0.04 0.12 0.71 -0.75 4.76 4.87 2jmrA3 ASN 39 HB2 0.01 -0.01 0.06 -0.04 2.88 2.91 2jmrA3 ASN 39 HB3 0.02 0.08 -0.49 -0.04 2.79 2.37 2jmrA3 ASN 39 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 2jmrA3 ASN 39 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.61 2jmrA3 ASN 40 H 0.05 0.29 0.04 -0.55 8.53 8.37 2jmrA3 ASN 40 HA 0.01 0.04 0.17 -0.75 4.76 4.23 2jmrA3 ASN 40 HB2 0.01 -0.12 0.16 -0.04 2.88 2.89 2jmrA3 ASN 40 HB3 0.00 0.22 0.34 -0.04 2.79 3.32 2jmrA3 ASN 40 HD21 0.00 0.36 -0.44 -0.04 7.03 6.91 2jmrA3 ASN 40 HD22 -0.01 0.05 -0.21 -0.04 7.74 7.52 2jmrA3 ILE 41 H 0.01 0.20 0.05 -0.55 8.25 7.97 2jmrA3 ILE 41 HA 0.03 0.09 0.20 -0.75 4.18 3.74 2jmrA3 ILE 41 HB 0.01 -0.02 0.07 -0.04 1.89 1.90 2jmrA3 ILE 41 HG12 -0.00 0.10 -0.05 -0.04 1.49 1.50 2jmrA3 ILE 41 HG13 -0.02 -0.10 -0.40 -0.04 1.21 0.65 2jmrA3 ILE 41 HG23 0.01 0.06 -0.08 -0.04 0.93 0.88 2jmrA3 ILE 41 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 2jmrA3 GLY 42 H 0.01 0.01 -0.25 -0.55 8.43 7.66 2jmrA3 GLY 42 HA2 0.01 0.14 0.35 -0.51 4.01 4.00 2jmrA3 GLY 42 HA3 0.00 0.01 0.23 -0.51 4.01 3.74 2jmrA3 ALA 43 H 0.03 0.20 -0.75 -0.55 8.40 7.33 2jmrA3 ALA 43 HA -0.05 0.07 0.47 -0.75 4.34 4.08 2jmrA3 ALA 43 HB3 -0.01 0.03 0.19 -0.04 1.41 1.57 2jmrA3 THR 44 H -0.04 0.28 0.28 -0.55 8.28 8.26 2jmrA3 THR 44 HA 0.03 0.09 0.87 -0.75 4.39 4.63 2jmrA3 THR 44 HB -0.03 0.00 0.05 -0.04 4.32 4.31 2jmrA3 THR 44 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2jmrA3 THR 45 H 0.03 0.17 0.14 -0.55 8.28 8.07 2jmrA3 THR 45 HA -0.11 0.06 0.48 -0.75 4.39 4.07 2jmrA3 THR 45 HB 0.03 0.10 -0.04 -0.04 4.32 4.37 2jmrA3 THR 45 HG23 0.10 -0.03 0.00 -0.04 1.22 1.25 2jmrA3 PRO 46 HA -0.02 0.03 0.55 -0.51 4.44 4.49 2jmrA3 PRO 46 HB2 0.01 0.11 0.08 -0.04 2.28 2.43 2jmrA3 PRO 46 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.08 2jmrA3 PRO 46 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 2jmrA3 PRO 46 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.08 2jmrA3 PRO 46 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 2jmrA3 PRO 46 HD3 -0.05 0.11 0.19 -0.04 3.65 3.86 2jmrA3 VAL 47 H -0.02 0.10 0.17 -0.55 8.24 7.94 2jmrA3 VAL 47 HA 0.05 0.07 0.41 -0.75 4.13 3.90 2jmrA3 VAL 47 HB -0.05 0.02 0.05 -0.04 2.12 2.10 2jmrA3 VAL 47 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.59 2jmrA3 VAL 47 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.81 2jmrA3 VAL 48 H 0.13 0.57 0.35 -0.55 8.24 8.74 2jmrA3 VAL 48 HA 0.13 0.17 0.91 -0.75 4.13 4.58 2jmrA3 VAL 48 HB 0.08 0.03 0.17 -0.04 2.12 2.36 2jmrA3 VAL 48 HG13 0.08 -0.00 0.02 -0.04 0.97 1.02 2jmrA3 VAL 48 HG23 0.06 0.04 -0.11 -0.04 0.95 0.89 2jmrA3 PRO 49 HA -0.01 0.18 0.57 -0.51 4.44 4.67 2jmrA3 PRO 49 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.23 2jmrA3 PRO 49 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 2jmrA3 PRO 49 HG2 0.07 0.02 0.11 -0.04 2.03 2.18 2jmrA3 PRO 49 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 2jmrA3 PRO 49 HD2 0.10 0.10 0.27 -0.04 3.68 4.11 2jmrA3 PRO 49 HD3 0.15 0.15 0.19 -0.04 3.65 4.09 2jmrA3 PHE 50 H -0.04 0.74 0.28 -0.55 8.34 8.77 2jmrA3 PHE 50 HA 0.07 0.13 0.66 -0.75 4.62 4.73 2jmrA3 PHE 50 HB2 0.09 0.09 -0.26 -0.04 3.15 3.03 2jmrA3 PHE 50 HB3 0.07 -0.06 -0.42 -0.04 3.06 2.61 2jmrA3 PHE 50 HD2 0.20 0.05 -0.08 -0.04 7.28 7.41 2jmrA3 PHE 50 HE2 0.15 0.02 -0.11 -0.04 7.38 7.40 2jmrA3 PHE 50 HZ 0.12 -0.02 -0.15 -0.04 7.32 7.23 2jmrA3 ARG 51 H -0.31 0.34 0.16 -0.55 8.46 8.10 2jmrA3 ARG 51 HA -0.66 -0.03 0.35 -0.75 4.34 3.25 2jmrA3 ARG 51 HB2 -0.38 0.03 0.19 -0.04 1.90 1.70 2jmrA3 ARG 51 HB3 -0.36 0.21 0.18 -0.04 1.80 1.79 2jmrA3 ARG 51 HG2 -0.16 0.01 -0.12 -0.04 1.67 1.36 2jmrA3 ARG 51 HG3 -0.10 -0.07 -0.19 -0.04 1.67 1.27 2jmrA3 ARG 51 HD2 -0.18 0.23 -0.65 -0.04 3.22 2.58 2jmrA3 ARG 51 HD3 -0.11 -0.04 -0.19 -0.04 3.22 2.84 2jmrA3 ILE 52 H -0.32 0.13 0.20 -0.55 8.25 7.70 2jmrA3 ILE 52 HA -0.23 0.19 0.83 -0.75 4.18 4.21 2jmrA3 ILE 52 HB 0.19 0.02 0.02 -0.04 1.89 2.08 2jmrA3 ILE 52 HG12 0.36 -0.07 0.02 -0.04 1.49 1.76 2jmrA3 ILE 52 HG13 0.29 0.01 -0.01 -0.04 1.21 1.46 2jmrA3 ILE 52 HG23 0.13 0.02 -0.00 -0.04 0.93 1.03 2jmrA3 ILE 52 HD13 -0.71 0.01 -0.14 -0.04 0.88 -0.00 2jmrA3 LEU 53 H -0.07 0.18 0.04 -0.55 8.37 7.97 2jmrA3 LEU 53 HA -0.06 0.33 0.85 -0.75 4.35 4.71 2jmrA3 LEU 53 HB2 -0.09 0.05 -0.11 -0.04 1.64 1.45 2jmrA3 LEU 53 HB3 -0.07 -0.15 0.08 -0.04 1.64 1.47 2jmrA3 LEU 53 HG -0.06 0.11 -0.01 -0.04 1.64 1.64 2jmrA3 LEU 53 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2jmrA3 LEU 53 HD23 -0.03 -0.01 -0.29 -0.04 0.89 0.52 2jmrA3 LEU 54 H 0.01 0.66 -0.10 -0.55 8.37 8.39 2jmrA3 LEU 54 HA 0.06 0.05 0.90 -0.75 4.35 4.60 2jmrA3 LEU 54 HB2 0.09 0.03 0.00 -0.04 1.64 1.72 2jmrA3 LEU 54 HB3 0.04 0.02 -0.12 -0.04 1.64 1.54 2jmrA3 LEU 54 HG 0.33 -0.04 -0.12 -0.04 1.64 1.77 2jmrA3 LEU 54 HD13 0.24 -0.01 -0.21 -0.04 0.93 0.92 2jmrA3 LEU 54 HD23 0.33 -0.00 -0.15 -0.04 0.89 1.03 2jmrA3 SER 55 H 0.00 0.33 -0.00 -0.55 8.46 8.24 2jmrA3 SER 55 HA -0.03 -0.00 0.14 -0.75 4.49 3.85 2jmrA3 SER 55 HB2 -0.02 0.00 -0.02 -0.04 3.95 3.87 2jmrA3 SER 55 HB3 -0.02 0.05 -0.06 -0.04 3.93 3.86 2jmrA3 PRO 56 HA -0.04 0.04 0.34 -0.51 4.44 4.27 2jmrA3 PRO 56 HB2 -0.05 0.19 -0.11 -0.04 2.28 2.27 2jmrA3 PRO 56 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2jmrA3 PRO 56 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 2jmrA3 PRO 56 HG3 -0.02 -0.02 0.02 -0.04 2.03 1.97 2jmrA3 PRO 56 HD2 -0.02 0.10 0.38 -0.04 3.68 4.10 2jmrA3 PRO 56 HD3 -0.02 0.05 0.05 -0.04 3.65 3.69 2jmrA3 CYS 57 H -0.06 0.18 0.14 -0.55 8.50 8.22 2jmrA3 CYS 57 HA -0.16 0.17 0.81 -0.75 4.58 4.65 2jmrA3 CYS 57 HB2 -0.06 -0.00 0.13 -0.04 2.97 3.00 2jmrA3 CYS 57 HB3 -0.09 0.03 -0.04 -0.04 2.97 2.83 2jmrA3 GLY 58 H -0.15 0.44 0.11 -0.55 8.43 8.29 2jmrA3 GLY 58 HA2 -0.13 0.16 0.64 -0.51 4.01 4.16 2jmrA3 GLY 58 HA3 -0.16 0.06 0.55 -0.51 4.01 3.95 2jmrA3 ASN 59 H -0.10 0.03 0.25 -0.55 8.53 8.17 2jmrA3 ASN 59 HA -0.03 0.18 0.66 -0.75 4.76 4.82 2jmrA3 ASN 59 HB2 -0.01 0.05 0.19 -0.04 2.88 3.06 2jmrA3 ASN 59 HB3 -0.02 0.00 0.06 -0.04 2.79 2.78 2jmrA3 ASN 59 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 2jmrA3 ASN 59 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2jmrA3 ALA 60 H -0.08 0.09 0.09 -0.55 8.40 7.96 2jmrA3 ALA 60 HA -0.01 0.16 0.45 -0.75 4.34 4.18 2jmrA3 ALA 60 HB3 -0.04 -0.01 -0.09 -0.04 1.41 1.23 2jmrA3 VAL 61 H -0.02 0.54 -0.56 -0.55 8.24 7.65 2jmrA3 VAL 61 HA 0.01 0.16 0.69 -0.75 4.13 4.23 2jmrA3 VAL 61 HB -0.03 0.05 -0.06 -0.04 2.12 2.03 2jmrA3 VAL 61 HG13 -0.10 0.03 -0.35 -0.04 0.97 0.52 2jmrA3 VAL 61 HG23 -0.00 -0.00 -0.33 -0.04 0.95 0.58 2jmrA3 SER 62 H 0.04 0.11 0.13 -0.55 8.46 8.20 2jmrA3 SER 62 HA 0.04 0.25 0.85 -0.75 4.49 4.87 2jmrA3 SER 62 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 2jmrA3 SER 62 HB3 0.04 0.00 0.02 -0.04 3.93 3.95 2jmrA3 ALA 63 H 0.07 0.18 0.26 -0.55 8.40 8.36 2jmrA3 ALA 63 HA 0.20 0.24 0.70 -0.75 4.34 4.73 2jmrA3 ALA 63 HB3 0.11 0.02 -0.06 -0.04 1.41 1.44 2jmrA3 VAL 64 H 0.11 0.22 0.14 -0.55 8.24 8.17 2jmrA3 VAL 64 HA -0.09 0.11 0.88 -0.75 4.13 4.28 2jmrA3 VAL 64 HB -0.30 -0.00 -0.30 -0.04 2.12 1.48 2jmrA3 VAL 64 HG13 0.08 0.03 -0.28 -0.04 0.97 0.76 2jmrA3 VAL 64 HG23 -1.26 0.01 -0.38 -0.04 0.95 -0.72 2jmrA3 LYS 65 H -0.25 0.49 0.10 -0.55 8.42 8.21 2jmrA3 LYS 65 HA -0.10 0.14 0.69 -0.75 4.32 4.30 2jmrA3 LYS 65 HB2 -0.14 -0.03 0.14 -0.04 1.87 1.80 2jmrA3 LYS 65 HB3 -0.08 0.08 0.06 -0.04 1.79 1.81 2jmrA3 LYS 65 HG2 -0.07 -0.01 -0.07 -0.04 1.46 1.26 2jmrA3 LYS 65 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.35 2jmrA3 LYS 65 HD2 -0.02 0.02 0.04 -0.04 1.69 1.70 2jmrA3 LYS 65 HD3 -0.01 0.08 -0.05 -0.04 1.68 1.66 2jmrA3 LYS 65 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2jmrA3 LYS 65 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.87 2jmrA3 VAL 66 H -0.11 0.19 -0.01 -0.55 8.24 7.76 2jmrA3 VAL 66 HA -0.29 0.08 0.67 -0.75 4.13 3.83 2jmrA3 VAL 66 HB 0.12 0.03 -0.17 -0.04 2.12 2.06 2jmrA3 VAL 66 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.89 2jmrA3 VAL 66 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 2jmrA3 GLY 67 H -0.02 0.26 0.08 -0.55 8.43 8.20 2jmrA3 GLY 67 HA2 0.06 0.11 0.44 -0.51 4.01 4.11 2jmrA3 GLY 67 HA3 -0.03 0.04 0.36 -0.51 4.01 3.87 2jmrA3 PHE 68 H 0.18 0.23 0.04 -0.55 8.34 8.24 2jmrA3 PHE 68 HA 0.06 0.35 0.97 -0.75 4.62 5.25 2jmrA3 PHE 68 HB2 0.03 0.03 0.04 -0.04 3.15 3.20 2jmrA3 PHE 68 HB3 0.04 0.05 -0.00 -0.04 3.06 3.11 2jmrA3 PHE 68 HD2 0.08 -0.07 -0.26 -0.04 7.28 6.99 2jmrA3 PHE 68 HE2 0.16 -0.03 -0.12 -0.04 7.38 7.35 2jmrA3 PHE 68 HZ 0.31 -0.01 -0.11 -0.04 7.32 7.47 2jmrA3 THR 69 H -0.04 0.49 0.27 -0.55 8.28 8.46 2jmrA3 THR 69 HA 0.05 0.03 0.92 -0.75 4.39 4.64 2jmrA3 THR 69 HB -0.01 0.07 0.04 -0.04 4.32 4.37 2jmrA3 THR 69 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 2jmrA3 GLY 70 H 0.02 0.39 0.22 -0.55 8.43 8.52 2jmrA3 GLY 70 HA2 -0.01 0.06 0.44 -0.51 4.01 4.00 2jmrA3 GLY 70 HA3 0.02 0.18 0.43 -0.51 4.01 4.13 2jmrA3 VAL 71 H -0.00 0.25 0.18 -0.55 8.24 8.12 2jmrA3 VAL 71 HA -0.00 0.08 0.73 -0.75 4.13 4.18 2jmrA3 VAL 71 HB -0.01 0.07 0.13 -0.04 2.12 2.26 2jmrA3 VAL 71 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 2jmrA3 VAL 71 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 2jmrA3 ALA 72 H 0.00 0.16 0.22 -0.55 8.40 8.23 2jmrA3 ALA 72 HA 0.01 0.19 0.82 -0.75 4.34 4.61 2jmrA3 ALA 72 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 2jmrA3 ASP 73 H 0.01 0.65 0.21 -0.55 8.40 8.72 2jmrA3 ASP 73 HA -0.00 0.01 0.38 -0.75 4.63 4.27 2jmrA3 ASP 73 HB2 0.04 0.14 -0.03 -0.04 2.71 2.82 2jmrA3 ASP 73 HB3 0.04 0.03 -0.18 -0.04 2.70 2.55 2jmrA3 SER 74 H -0.11 0.04 0.14 -0.55 8.46 7.98 2jmrA3 SER 74 HA -0.09 0.16 0.58 -0.75 4.49 4.39 2jmrA3 SER 74 HB2 -0.15 0.05 0.12 -0.04 3.95 3.93 2jmrA3 SER 74 HB3 -0.42 -0.10 0.11 -0.04 3.93 3.48 2jmrA3 HIS 75 H -0.28 -0.05 -0.10 -0.55 8.41 7.44 2jmrA3 HIS 75 HA -0.01 0.10 0.28 -0.75 4.63 4.26 2jmrA3 HIS 75 HB2 -0.01 -0.09 0.08 -0.04 3.26 3.20 2jmrA3 HIS 75 HB3 -0.01 0.16 0.02 -0.04 3.20 3.33 2jmrA3 HIS 75 HD2 -0.01 0.07 -0.01 -0.04 6.97 6.98 2jmrA3 HIS 75 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2jmrA3 ASN 76 H 0.09 0.05 -0.31 -0.55 8.53 7.82 2jmrA3 ASN 76 HA 0.03 0.19 0.78 -0.75 4.76 5.01 2jmrA3 ASN 76 HB2 0.04 -0.02 0.12 -0.04 2.88 2.98 2jmrA3 ASN 76 HB3 0.03 0.03 0.07 -0.04 2.79 2.87 2jmrA3 ASN 76 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 2jmrA3 ASN 76 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2jmrA3 ALA 77 H 0.01 0.28 -0.05 -0.55 8.40 8.08 2jmrA3 ALA 77 HA 0.01 0.16 0.32 -0.75 4.34 4.08 2jmrA3 ALA 77 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2jmrA3 ASN 78 H 0.01 -0.01 -0.51 -0.55 8.53 7.47 2jmrA3 ASN 78 HA 0.01 0.00 0.54 -0.75 4.76 4.56 2jmrA3 ASN 78 HB2 0.01 -0.00 -0.12 -0.04 2.88 2.73 2jmrA3 ASN 78 HB3 0.00 0.09 -0.02 -0.04 2.79 2.82 2jmrA3 ASN 78 HD21 0.00 0.08 -0.04 -0.04 7.03 7.03 2jmrA3 ASN 78 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2jmrA3 LEU 79 H 0.02 0.50 -0.17 -0.55 8.37 8.17 2jmrA3 LEU 79 HA 0.01 0.21 0.79 -0.75 4.35 4.60 2jmrA3 LEU 79 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2jmrA3 LEU 79 HB3 0.01 -0.01 -0.12 -0.04 1.64 1.48 2jmrA3 LEU 79 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 2jmrA3 LEU 79 HD13 0.01 0.04 -0.11 -0.04 0.93 0.82 2jmrA3 LEU 79 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 2jmrA3 LEU 80 H 0.01 0.57 0.20 -0.55 8.37 8.60 2jmrA3 LEU 80 HA 0.02 0.17 0.44 -0.75 4.35 4.22 2jmrA3 LEU 80 HB2 0.04 0.05 -0.00 -0.04 1.64 1.68 2jmrA3 LEU 80 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 2jmrA3 LEU 80 HG 0.05 -0.04 -0.08 -0.04 1.64 1.53 2jmrA3 LEU 80 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.75 2jmrA3 LEU 80 HD23 0.00 0.04 -0.01 -0.04 0.89 0.88 2jmrA3 ALA 81 H 0.00 0.77 0.33 -0.55 8.40 8.96 2jmrA3 ALA 81 HA -0.01 -0.08 0.47 -0.75 4.34 3.97 2jmrA3 ALA 81 HB3 -0.00 -0.02 -0.12 -0.04 1.41 1.22 2jmrA3 LEU 82 H -0.03 -0.01 0.14 -0.55 8.37 7.93 2jmrA3 LEU 82 HA -0.05 0.19 0.58 -0.75 4.35 4.31 2jmrA3 LEU 82 HB2 -0.06 -0.13 0.16 -0.04 1.64 1.57 2jmrA3 LEU 82 HB3 -0.09 0.07 0.35 -0.04 1.64 1.92 2jmrA3 LEU 82 HG -0.06 0.02 0.03 -0.04 1.64 1.59 2jmrA3 LEU 82 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.71 2jmrA3 LEU 82 HD23 -0.11 0.03 0.04 -0.04 0.89 0.81 2jmrA3 GLU 83 H -0.08 0.55 0.28 -0.55 8.60 8.81 2jmrA3 GLU 83 HA -0.03 0.11 0.45 -0.75 4.29 4.06 2jmrA3 GLU 83 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 2jmrA3 GLU 83 HB3 -0.06 0.00 0.01 -0.04 1.99 1.91 2jmrA3 GLU 83 HG2 -0.14 0.05 0.12 -0.04 2.34 2.33 2jmrA3 GLU 83 HG3 -0.05 -0.07 -0.12 -0.04 2.34 2.06 2jmrA3 ASN 84 H -0.04 -0.05 -0.63 -0.55 8.53 7.27 2jmrA3 ASN 84 HA -0.02 0.00 0.25 -0.75 4.76 4.24 2jmrA3 ASN 84 HB2 -0.01 0.06 -0.15 -0.04 2.88 2.73 2jmrA3 ASN 84 HB3 -0.01 0.11 0.01 -0.04 2.79 2.86 2jmrA3 ASN 84 HD21 -0.01 0.04 0.09 -0.04 7.03 7.11 2jmrA3 ASN 84 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.64 2jmrA3 THR 85 H -0.01 0.20 0.02 -0.55 8.28 7.93 2jmrA3 THR 85 HA 0.01 0.16 0.69 -0.75 4.39 4.49 2jmrA3 THR 85 HB 0.01 -0.08 -0.11 -0.04 4.32 4.11 2jmrA3 THR 85 HG23 0.07 -0.04 -0.09 -0.04 1.22 1.12 2jmrA3 VAL 86 H 0.01 0.18 0.13 -0.55 8.24 8.01 2jmrA3 VAL 86 HA 0.01 0.11 0.33 -0.75 4.13 3.82 2jmrA3 VAL 86 HB 0.00 0.06 0.02 -0.04 2.12 2.16 2jmrA3 VAL 86 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 2jmrA3 VAL 86 HG23 0.01 -0.01 0.08 -0.04 0.95 0.98 2jmrA3 SER 87 H 0.05 0.00 -0.19 -0.55 8.46 7.77 2jmrA3 SER 87 HA 0.01 0.17 0.60 -0.75 4.49 4.52 2jmrA3 SER 87 HB2 0.11 -0.01 -0.09 -0.04 3.95 3.92 2jmrA3 SER 87 HB3 -0.11 0.00 0.04 -0.04 3.93 3.83 2jmrA3 ALA 88 H 0.07 0.40 -0.39 -0.55 8.40 7.94 2jmrA3 ALA 88 HA 0.03 0.11 0.81 -0.75 4.34 4.53 2jmrA3 ALA 88 HB3 -0.06 -0.04 0.16 -0.04 1.41 1.43 2jmrA3 ALA 89 H -0.08 0.32 0.20 -0.55 8.40 8.30 2jmrA3 ALA 89 HA -0.07 0.28 0.55 -0.75 4.34 4.35 2jmrA3 ALA 89 HB3 -0.13 -0.01 -0.05 -0.04 1.41 1.18 2jmrA3 SER 90 H -0.09 0.31 0.13 -0.55 8.46 8.27 2jmrA3 SER 90 HA -0.04 0.10 0.70 -0.75 4.49 4.49 2jmrA3 SER 90 HB2 -0.05 0.02 -0.01 -0.04 3.95 3.87 2jmrA3 SER 90 HB3 -0.04 -0.05 -0.05 -0.04 3.93 3.76 2jmrA3 GLY 91 H -0.05 0.17 0.08 -0.55 8.43 8.09 2jmrA3 GLY 91 HA2 -0.26 0.01 0.30 -0.51 4.01 3.56 2jmrA3 GLY 91 HA3 -0.18 0.07 0.34 -0.51 4.01 3.73 2jmrA3 LEU 92 H -0.12 -0.00 -0.62 -0.55 8.37 7.09 2jmrA3 LEU 92 HA -0.24 0.31 0.76 -0.75 4.35 4.42 2jmrA3 LEU 92 HB2 -0.23 -0.10 -0.14 -0.04 1.64 1.13 2jmrA3 LEU 92 HB3 -0.39 0.03 -0.04 -0.04 1.64 1.19 2jmrA3 LEU 92 HG -0.30 0.12 -0.32 -0.04 1.64 1.10 2jmrA3 LEU 92 HD13 -0.39 -0.03 -0.11 -0.04 0.93 0.36 2jmrA3 LEU 92 HD23 -1.11 0.01 -0.03 -0.04 0.89 -0.28 2jmrA3 GLY 93 H -0.07 0.13 -0.11 -0.55 8.43 7.83 2jmrA3 GLY 93 HA2 -0.04 0.01 0.47 -0.51 4.01 3.94 2jmrA3 GLY 93 HA3 -0.02 0.01 0.11 -0.51 4.01 3.60 2jmrA3 ILE 94 H -0.03 0.75 0.29 -0.55 8.25 8.71 2jmrA3 ILE 94 HA -0.02 0.14 0.83 -0.75 4.18 4.37 2jmrA3 ILE 94 HB -0.02 0.04 0.12 -0.04 1.89 2.00 2jmrA3 ILE 94 HG12 -0.05 -0.03 -0.06 -0.04 1.49 1.31 2jmrA3 ILE 94 HG13 -0.04 -0.08 -0.10 -0.04 1.21 0.95 2jmrA3 ILE 94 HG23 -0.02 0.00 -0.19 -0.04 0.93 0.68 2jmrA3 ILE 94 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 2jmrA3 GLN 95 H -0.00 0.74 0.24 -0.55 8.47 8.90 2jmrA3 GLN 95 HA -0.00 0.13 0.77 -0.75 4.36 4.50 2jmrA3 GLN 95 HB2 0.02 0.03 -0.17 -0.04 2.15 1.98 2jmrA3 GLN 95 HB3 0.03 -0.05 -0.31 -0.04 2.02 1.64 2jmrA3 GLN 95 HG2 0.03 -0.08 -0.42 -0.04 2.40 1.88 2jmrA3 GLN 95 HG3 0.01 0.09 -0.25 -0.04 2.39 2.19 2jmrA3 GLN 95 HE21 0.01 0.01 -0.12 -0.04 6.97 6.82 2jmrA3 GLN 95 HE22 0.01 0.03 -0.16 -0.04 7.69 7.52 2jmrA3 LEU 96 H -0.02 0.34 0.16 -0.55 8.37 8.30 2jmrA3 LEU 96 HA -0.03 0.18 0.89 -0.75 4.35 4.65 2jmrA3 LEU 96 HB2 -0.07 0.04 0.04 -0.04 1.64 1.61 2jmrA3 LEU 96 HB3 -0.19 0.02 -0.03 -0.04 1.64 1.40 2jmrA3 LEU 96 HG -0.05 -0.01 -0.32 -0.04 1.64 1.22 2jmrA3 LEU 96 HD13 0.16 -0.01 -0.16 -0.04 0.93 0.88 2jmrA3 LEU 96 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 2jmrA3 LEU 97 H 0.06 0.68 0.36 -0.55 8.37 8.93 2jmrA3 LEU 97 HA -0.04 0.20 0.92 -0.75 4.35 4.68 2jmrA3 LEU 97 HB2 0.19 -0.04 -0.15 -0.04 1.64 1.60 2jmrA3 LEU 97 HB3 0.07 -0.06 -0.09 -0.04 1.64 1.52 2jmrA3 LEU 97 HG 0.03 -0.15 -0.87 -0.04 1.64 0.61 2jmrA3 LEU 97 HD13 0.05 -0.01 -0.33 -0.04 0.93 0.59 2jmrA3 LEU 97 HD23 0.00 0.04 -0.43 -0.04 0.89 0.46 2jmrA3 ASN 98 H -0.01 0.22 0.19 -0.55 8.53 8.38 2jmrA3 ASN 98 HA -0.07 0.17 0.79 -0.75 4.76 4.90 2jmrA3 ASN 98 HB2 -0.28 0.07 0.10 -0.04 2.88 2.73 2jmrA3 ASN 98 HB3 -0.06 0.08 0.12 -0.04 2.79 2.89 2jmrA3 ASN 98 HD21 0.12 0.03 0.04 -0.04 7.03 7.18 2jmrA3 ASN 98 HD22 0.27 0.07 0.06 -0.04 7.74 8.10 2jmrA3 GLU 99 H 0.34 0.11 0.21 -0.55 8.60 8.71 2jmrA3 GLU 99 HA 0.26 0.23 0.44 -0.75 4.29 4.47 2jmrA3 GLU 99 HB2 0.03 0.03 0.27 -0.04 2.09 2.38 2jmrA3 GLU 99 HB3 0.08 -0.11 0.16 -0.04 1.99 2.08 2jmrA3 GLU 99 HG2 0.06 0.01 -0.07 -0.04 2.34 2.29 2jmrA3 GLU 99 HG3 0.02 0.05 0.12 -0.04 2.34 2.49 2jmrA3 GLN 100 H 0.10 0.03 -0.16 -0.55 8.47 7.90 2jmrA3 GLN 100 HA 0.04 0.12 0.42 -0.75 4.36 4.19 2jmrA3 GLN 100 HB2 0.04 -0.08 -0.08 -0.04 2.15 1.99 2jmrA3 GLN 100 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2jmrA3 GLN 100 HG2 0.03 0.04 -0.00 -0.04 2.40 2.43 2jmrA3 GLN 100 HG3 0.05 -0.09 0.02 -0.04 2.39 2.33 2jmrA3 GLN 100 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 2jmrA3 GLN 100 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 2jmrA3 GLN 101 H 0.14 0.47 -0.71 -0.55 8.47 7.83 2jmrA3 GLN 101 HA 0.06 0.08 0.19 -0.75 4.36 3.94 2jmrA3 GLN 101 HB2 -0.07 0.12 -0.15 -0.04 2.15 2.00 2jmrA3 GLN 101 HB3 -0.14 -0.05 0.02 -0.04 2.02 1.82 2jmrA3 GLN 101 HG2 -0.25 0.07 -0.12 -0.04 2.40 2.06 2jmrA3 GLN 101 HG3 -0.05 0.08 -0.33 -0.04 2.39 2.05 2jmrA3 GLN 101 HE21 -2.25 0.02 -0.13 -0.04 6.97 4.56 2jmrA3 GLN 101 HE22 -0.69 -0.03 -0.09 -0.04 7.69 6.84 2jmrA3 ASN 102 H 0.03 -0.09 -0.39 -0.55 8.53 7.54 2jmrA3 ASN 102 HA -0.00 0.13 0.52 -0.75 4.76 4.66 2jmrA3 ASN 102 HB2 0.00 0.05 -0.02 -0.04 2.88 2.88 2jmrA3 ASN 102 HB3 0.01 -0.05 -0.10 -0.04 2.79 2.61 2jmrA3 ASN 102 HD21 -0.01 0.06 -0.12 -0.04 7.03 6.92 2jmrA3 ASN 102 HD22 -0.00 0.04 -0.12 -0.04 7.74 7.62 2jmrA3 GLN 103 H -0.01 0.12 0.08 -0.55 8.47 8.12 2jmrA3 GLN 103 HA -0.02 0.12 0.54 -0.75 4.36 4.25 2jmrA3 GLN 103 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 2jmrA3 GLN 103 HB3 -0.01 -0.05 0.16 -0.04 2.02 2.09 2jmrA3 GLN 103 HG2 -0.01 0.10 -0.28 -0.04 2.40 2.17 2jmrA3 GLN 103 HG3 -0.00 0.04 -0.06 -0.04 2.39 2.32 2jmrA3 GLN 103 HE21 0.01 0.05 -0.09 -0.04 6.97 6.89 2jmrA3 GLN 103 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.55 2jmrA3 ILE 104 H -0.06 0.35 0.36 -0.55 8.25 8.35 2jmrA3 ILE 104 HA -0.05 0.11 0.72 -0.75 4.18 4.20 2jmrA3 ILE 104 HB -0.18 0.05 0.07 -0.04 1.89 1.79 2jmrA3 ILE 104 HG12 -0.12 0.04 0.01 -0.04 1.49 1.38 2jmrA3 ILE 104 HG13 -0.09 -0.03 -0.01 -0.04 1.21 1.03 2jmrA3 ILE 104 HG23 -0.27 -0.01 -0.15 -0.04 0.93 0.46 2jmrA3 ILE 104 HD13 -0.32 -0.06 -0.11 -0.04 0.88 0.36 2jmrA3 PRO 105 HA 0.00 0.16 0.59 -0.51 4.44 4.69 2jmrA3 PRO 105 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2jmrA3 PRO 105 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2jmrA3 PRO 105 HG2 0.01 -0.04 -0.10 -0.04 2.03 1.86 2jmrA3 PRO 105 HG3 0.00 0.00 0.03 -0.04 2.03 2.03 2jmrA3 PRO 105 HD2 -0.02 0.04 0.17 -0.04 3.68 3.82 2jmrA3 PRO 105 HD3 -0.01 0.27 0.22 -0.04 3.65 4.08 2jmrA3 LEU 106 H 0.02 0.25 0.17 -0.55 8.37 8.27 2jmrA3 LEU 106 HA 0.09 0.28 0.78 -0.75 4.35 4.74 2jmrA3 LEU 106 HB2 0.04 0.08 -0.21 -0.04 1.64 1.52 2jmrA3 LEU 106 HB3 0.03 0.03 -0.10 -0.04 1.64 1.56 2jmrA3 LEU 106 HG 0.07 -0.13 0.01 -0.04 1.64 1.55 2jmrA3 LEU 106 HD13 0.16 0.03 -0.25 -0.04 0.93 0.83 2jmrA3 LEU 106 HD23 0.04 -0.01 -0.35 -0.04 0.89 0.53 2jmrA3 ASN 107 H 0.05 0.39 0.33 -0.55 8.53 8.75 2jmrA3 ASN 107 HA 0.02 -0.02 0.37 -0.75 4.76 4.38 2jmrA3 ASN 107 HB2 0.01 0.09 0.27 -0.04 2.88 3.21 2jmrA3 ASN 107 HB3 0.01 -0.03 0.18 -0.04 2.79 2.90 2jmrA3 ASN 107 HD21 0.01 -0.05 0.15 -0.04 7.03 7.10 2jmrA3 ASN 107 HD22 0.01 0.30 0.14 -0.04 7.74 8.16 2jmrA3 ALA 108 H 0.03 0.05 -0.12 -0.55 8.40 7.82 2jmrA3 ALA 108 HA 0.01 0.19 0.61 -0.75 4.34 4.40 2jmrA3 ALA 108 HB3 0.02 0.03 -0.15 -0.04 1.41 1.27 2jmrA3 PRO 109 HA 0.00 0.16 0.74 -0.51 4.44 4.83 2jmrA3 PRO 109 HB2 0.00 -0.11 0.07 -0.04 2.28 2.20 2jmrA3 PRO 109 HB3 0.00 0.09 0.12 -0.04 2.02 2.20 2jmrA3 PRO 109 HG2 0.01 -0.10 0.02 -0.04 2.03 1.92 2jmrA3 PRO 109 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 2jmrA3 PRO 109 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 2jmrA3 PRO 109 HD3 0.01 0.20 0.16 -0.04 3.65 3.97 2jmrA3 SER 110 H -0.00 0.17 0.15 -0.55 8.46 8.23 2jmrA3 SER 110 HA 0.01 0.16 0.31 -0.75 4.49 4.22 2jmrA3 SER 110 HB2 -0.01 0.02 0.14 -0.04 3.95 4.07 2jmrA3 SER 110 HB3 -0.02 0.02 0.13 -0.04 3.93 4.03 2jmrA3 SER 111 H 0.01 0.01 -0.32 -0.55 8.46 7.61 2jmrA3 SER 111 HA 0.02 0.12 0.40 -0.75 4.49 4.28 2jmrA3 SER 111 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2jmrA3 SER 111 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2jmrA3 ALA 112 H 0.01 0.26 -0.41 -0.55 8.40 7.72 2jmrA3 ALA 112 HA 0.01 0.07 0.50 -0.75 4.34 4.16 2jmrA3 ALA 112 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2jmrA3 LEU 113 H 0.03 0.51 -0.33 -0.55 8.37 8.04 2jmrA3 LEU 113 HA 0.04 0.07 0.57 -0.75 4.35 4.27 2jmrA3 LEU 113 HB2 0.09 0.01 0.11 -0.04 1.64 1.81 2jmrA3 LEU 113 HB3 0.01 0.04 0.07 -0.04 1.64 1.73 2jmrA3 LEU 113 HG 0.02 -0.04 -0.28 -0.04 1.64 1.31 2jmrA3 LEU 113 HD13 0.03 0.03 -0.03 -0.04 0.93 0.92 2jmrA3 LEU 113 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 2jmrA3 SER 114 H 0.13 0.17 0.20 -0.55 8.46 8.42 2jmrA3 SER 114 HA 0.13 0.21 0.74 -0.75 4.49 4.81 2jmrA3 SER 114 HB2 0.08 0.05 -0.13 -0.04 3.95 3.90 2jmrA3 SER 114 HB3 0.11 -0.04 0.01 -0.04 3.93 3.97 2jmrA3 TRP 115 H 0.25 0.35 0.26 -0.55 7.97 8.29 2jmrA3 TRP 115 HA 0.10 0.08 0.45 -0.75 4.62 4.50 2jmrA3 TRP 115 HB2 0.07 0.06 -0.18 -0.04 3.23 3.14 2jmrA3 TRP 115 HB3 0.06 0.01 0.06 -0.04 3.23 3.32 2jmrA3 TRP 115 HD1 0.07 0.21 0.04 -0.04 7.22 7.49 2jmrA3 TRP 115 HE1 0.10 0.05 -0.07 -0.04 10.20 10.24 2jmrA3 TRP 115 HE3 0.15 0.22 0.15 -0.04 7.59 8.07 2jmrA3 TRP 115 HZ2 0.12 0.05 -0.04 -0.04 7.44 7.54 2jmrA3 TRP 115 HZ3 0.11 0.01 -0.03 -0.04 7.13 7.18 2jmrA3 TRP 115 HH2 0.29 -0.00 -0.04 -0.04 7.19 7.41 2jmrA3 THR 116 H -0.43 0.12 0.13 -0.55 8.28 7.55 2jmrA3 THR 116 HA -0.00 0.18 0.70 -0.75 4.39 4.52 2jmrA3 THR 116 HB -0.30 -0.05 0.02 -0.04 4.32 3.95 2jmrA3 THR 116 HG23 -0.25 0.04 -0.22 -0.04 1.22 0.74 2jmrA3 THR 117 H 0.00 0.11 0.12 -0.55 8.28 7.97 2jmrA3 THR 117 HA 0.08 0.26 0.66 -0.75 4.39 4.63 2jmrA3 THR 117 HB 0.01 -0.04 0.18 -0.04 4.32 4.43 2jmrA3 THR 117 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 2jmrA3 LEU 118 H 0.11 0.65 0.19 -0.55 8.37 8.77 2jmrA3 LEU 118 HA 0.08 -0.08 0.26 -0.75 4.35 3.85 2jmrA3 LEU 118 HB2 0.09 -0.01 -0.33 -0.04 1.64 1.35 2jmrA3 LEU 118 HB3 0.05 0.04 -0.28 -0.04 1.64 1.41 2jmrA3 LEU 118 HG 0.14 -0.07 -0.26 -0.04 1.64 1.42 2jmrA3 LEU 118 HD13 0.15 0.01 -0.13 -0.04 0.93 0.91 2jmrA3 LEU 118 HD23 0.44 -0.04 -0.17 -0.04 0.89 1.07 2jmrA3 THR 119 H -0.00 0.05 0.20 -0.55 8.28 7.97 2jmrA3 THR 119 HA -0.00 0.10 0.46 -0.75 4.39 4.20 2jmrA3 THR 119 HB -0.03 -0.12 0.08 -0.04 4.32 4.21 2jmrA3 THR 119 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.13 2jmrA3 PRO 120 HA -0.02 0.15 0.36 -0.51 4.44 4.41 2jmrA3 PRO 120 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.21 2jmrA3 PRO 120 HB3 -0.01 0.09 0.23 -0.04 2.02 2.29 2jmrA3 PRO 120 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.95 2jmrA3 PRO 120 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2jmrA3 PRO 120 HD2 -0.01 0.02 0.15 -0.04 3.68 3.80 2jmrA3 PRO 120 HD3 -0.00 0.22 0.25 -0.04 3.65 4.08 2jmrA3 GLY 121 H -0.04 0.62 0.19 -0.55 8.43 8.66 2jmrA3 GLY 121 HA2 -0.03 0.10 0.35 -0.51 4.01 3.92 2jmrA3 GLY 121 HA3 -0.02 -0.08 0.27 -0.51 4.01 3.67 2jmrA3 LYS 122 H -0.03 0.28 -0.00 -0.55 8.42 8.12 2jmrA3 LYS 122 HA -0.03 0.13 0.70 -0.75 4.32 4.37 2jmrA3 LYS 122 HB2 -0.03 0.16 -0.34 -0.04 1.87 1.62 2jmrA3 LYS 122 HB3 -0.04 -0.16 -0.06 -0.04 1.79 1.49 2jmrA3 LYS 122 HG2 -0.03 -0.04 0.11 -0.04 1.46 1.45 2jmrA3 LYS 122 HG3 -0.03 0.13 0.00 -0.04 1.46 1.52 2jmrA3 LYS 122 HD2 -0.03 0.04 -0.06 -0.04 1.69 1.60 2jmrA3 LYS 122 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.52 2jmrA3 LYS 122 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 2jmrA3 LYS 122 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2jmrA3 PRO 123 HA -0.03 0.22 0.11 -0.51 4.44 4.23 2jmrA3 PRO 123 HB2 -0.05 -0.01 0.01 -0.04 2.28 2.19 2jmrA3 PRO 123 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 2jmrA3 PRO 123 HG2 -0.06 -0.01 -0.05 -0.04 2.03 1.87 2jmrA3 PRO 123 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 2jmrA3 PRO 123 HD2 -0.04 0.10 0.13 -0.04 3.68 3.83 2jmrA3 PRO 123 HD3 -0.03 0.16 0.21 -0.04 3.65 3.94 2jmrA3 ASN 124 H -0.04 0.11 -0.72 -0.55 8.53 7.33 2jmrA3 ASN 124 HA -0.07 0.01 0.22 -0.75 4.76 4.16 2jmrA3 ASN 124 HB2 0.05 0.08 -0.05 -0.04 2.88 2.91 2jmrA3 ASN 124 HB3 0.05 -0.07 0.06 -0.04 2.79 2.80 2jmrA3 ASN 124 HD21 -0.01 0.31 0.03 -0.04 7.03 7.32 2jmrA3 ASN 124 HD22 -0.01 0.61 0.04 -0.04 7.74 8.34 2jmrA3 THR 125 H -0.12 0.06 -0.16 -0.55 8.28 7.51 2jmrA3 THR 125 HA -0.22 0.31 0.86 -0.75 4.39 4.58 2jmrA3 THR 125 HB -0.14 -0.08 0.12 -0.04 4.32 4.18 2jmrA3 THR 125 HG23 -0.19 0.01 -0.04 -0.04 1.22 0.96 2jmrA3 LEU 126 H -0.54 0.19 0.25 -0.55 8.37 7.72 2jmrA3 LEU 126 HA -0.56 0.15 0.72 -0.75 4.35 3.91 2jmrA3 LEU 126 HB2 -1.68 -0.01 0.08 -0.04 1.64 -0.02 2jmrA3 LEU 126 HB3 -1.40 -0.08 0.10 -0.04 1.64 0.23 2jmrA3 LEU 126 HG -0.66 0.04 -0.01 -0.04 1.64 0.96 2jmrA3 LEU 126 HD13 -0.86 0.02 -0.09 -0.04 0.93 -0.03 2jmrA3 LEU 126 HD23 -1.26 -0.04 0.03 -0.04 0.89 -0.42 2jmrA3 ASN 127 H -0.69 0.10 0.08 -0.55 8.53 7.47 2jmrA3 ASN 127 HA -0.44 0.23 0.74 -0.75 4.76 4.54 2jmrA3 ASN 127 HB2 -0.21 -0.09 0.23 -0.04 2.88 2.76 2jmrA3 ASN 127 HB3 -0.23 0.08 0.08 -0.04 2.79 2.69 2jmrA3 ASN 127 HD21 -0.30 -0.14 0.03 -0.04 7.03 6.58 2jmrA3 ASN 127 HD22 -0.21 0.09 -0.07 -0.04 7.74 7.51 2jmrA3 PHE 128 H -0.41 0.65 0.31 -0.55 8.34 8.33 2jmrA3 PHE 128 HA -0.17 0.05 0.71 -0.75 4.62 4.45 2jmrA3 PHE 128 HB2 -0.49 -0.01 -0.27 -0.04 3.15 2.34 2jmrA3 PHE 128 HB3 0.06 0.20 0.16 -0.04 3.06 3.44 2jmrA3 PHE 128 HD2 -0.37 0.00 -0.08 -0.04 7.28 6.79 2jmrA3 PHE 128 HE2 -0.20 -0.03 -0.00 -0.04 7.38 7.11 2jmrA3 PHE 128 HZ -0.94 0.01 -0.00 -0.04 7.32 6.35 2jmrA3 TYR 129 H 0.36 0.67 0.27 -0.55 8.29 9.03 2jmrA3 TYR 129 HA 0.20 0.23 0.90 -0.75 4.56 5.14 2jmrA3 TYR 129 HB2 0.09 -0.06 -0.15 -0.04 3.06 2.90 2jmrA3 TYR 129 HB3 0.08 0.02 -0.07 -0.04 2.98 2.97 2jmrA3 TYR 129 HD2 0.08 0.07 -0.37 -0.04 7.15 6.89 2jmrA3 TYR 129 HE2 0.03 0.04 -0.09 -0.04 6.85 6.79 2jmrA3 ALA 130 H 0.21 0.73 0.35 -0.55 8.40 9.14 2jmrA3 ALA 130 HA 0.04 0.16 0.63 -0.75 4.34 4.43 2jmrA3 ALA 130 HB3 -0.14 -0.00 0.02 -0.04 1.41 1.25 2jmrA3 ARG 131 H 0.01 0.76 0.36 -0.55 8.46 9.04 2jmrA3 ARG 131 HA 0.03 0.06 0.25 -0.75 4.34 3.92 2jmrA3 ARG 131 HB2 0.06 0.02 -0.15 -0.04 1.90 1.78 2jmrA3 ARG 131 HB3 0.06 0.04 -0.04 -0.04 1.80 1.81 2jmrA3 ARG 131 HG2 0.05 0.14 -0.31 -0.04 1.67 1.51 2jmrA3 ARG 131 HG3 0.08 -0.18 0.09 -0.04 1.67 1.62 2jmrA3 ARG 131 HD2 0.06 0.04 0.16 -0.04 3.22 3.43 2jmrA3 ARG 131 HD3 0.05 0.25 0.02 -0.04 3.22 3.50 2jmrA3 LEU 132 H 0.09 0.26 0.16 -0.55 8.37 8.33 2jmrA3 LEU 132 HA -0.00 0.17 0.88 -0.75 4.35 4.64 2jmrA3 LEU 132 HB2 0.03 -0.04 -0.04 -0.04 1.64 1.56 2jmrA3 LEU 132 HB3 0.14 -0.02 -0.06 -0.04 1.64 1.65 2jmrA3 LEU 132 HG -0.19 0.10 -0.20 -0.04 1.64 1.31 2jmrA3 LEU 132 HD13 -0.08 0.01 -0.22 -0.04 0.93 0.60 2jmrA3 LEU 132 HD23 -0.24 -0.03 -0.17 -0.04 0.89 0.41 2jmrA3 MET 133 H -0.02 0.87 0.14 -0.55 8.47 8.91 2jmrA3 MET 133 HA 0.20 0.15 0.83 -0.75 4.52 4.94 2jmrA3 MET 133 HB2 0.05 -0.04 -0.29 -0.04 2.15 1.83 2jmrA3 MET 133 HB3 0.02 0.01 -0.22 -0.04 2.03 1.80 2jmrA3 MET 133 HG2 0.02 -0.07 -0.15 -0.04 2.63 2.39 2jmrA3 MET 133 HG3 0.04 0.26 -0.11 -0.04 2.56 2.72 2jmrA3 MET 133 HE3 0.07 0.02 -0.08 -0.04 2.10 2.06 2jmrA3 ALA 134 H 0.19 0.34 0.20 -0.55 8.40 8.58 2jmrA3 ALA 134 HA -0.08 0.14 0.76 -0.75 4.34 4.40 2jmrA3 ALA 134 HB3 0.15 -0.02 0.13 -0.04 1.41 1.63 2jmrA3 THR 135 H -0.10 0.59 0.34 -0.55 8.28 8.56 2jmrA3 THR 135 HA -0.03 0.14 0.29 -0.75 4.39 4.02 2jmrA3 THR 135 HB -0.00 -0.07 0.08 -0.04 4.32 4.28 2jmrA3 THR 135 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 2jmrA3 GLN 136 H -0.15 0.50 0.42 -0.55 8.47 8.70 2jmrA3 GLN 136 HA -0.10 0.11 0.43 -0.75 4.36 4.05 2jmrA3 GLN 136 HB2 -0.26 -0.09 0.02 -0.04 2.15 1.78 2jmrA3 GLN 136 HB3 -0.13 -0.02 0.08 -0.04 2.02 1.91 2jmrA3 GLN 136 HG2 -0.76 -0.01 -0.35 -0.04 2.40 1.24 2jmrA3 GLN 136 HG3 -0.38 -0.02 -0.03 -0.04 2.39 1.92 2jmrA3 GLN 136 HE21 -0.08 0.55 0.33 -0.04 6.97 7.73 2jmrA3 GLN 136 HE22 -0.01 -0.04 0.07 -0.04 7.69 7.67 2jmrA3 VAL 137 H -0.05 0.16 0.00 -0.55 8.24 7.80 2jmrA3 VAL 137 HA 0.00 0.26 0.66 -0.75 4.13 4.30 2jmrA3 VAL 137 HB -0.01 0.01 0.10 -0.04 2.12 2.18 2jmrA3 VAL 137 HG13 0.01 0.08 0.10 -0.04 0.97 1.12 2jmrA3 VAL 137 HG23 0.00 -0.00 -0.31 -0.04 0.95 0.60 2jmrA3 PRO 138 HA -0.02 0.15 0.53 -0.51 4.44 4.58 2jmrA3 PRO 138 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.21 2jmrA3 PRO 138 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.91 2jmrA3 PRO 138 HG2 -0.07 0.07 -0.10 -0.04 2.03 1.89 2jmrA3 PRO 138 HG3 -0.09 -0.14 -0.48 -0.04 2.03 1.29 2jmrA3 PRO 138 HD2 -0.08 0.33 -0.12 -0.04 3.68 3.77 2jmrA3 PRO 138 HD3 -0.10 -0.12 -0.36 -0.04 3.65 3.03 2jmrA3 VAL 139 H -0.03 0.16 -0.15 -0.55 8.24 7.67 2jmrA3 VAL 139 HA -0.01 0.05 0.22 -0.75 4.13 3.63 2jmrA3 VAL 139 HB 0.02 -0.07 0.04 -0.04 2.12 2.08 2jmrA3 VAL 139 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 2jmrA3 VAL 139 HG23 0.00 0.02 -0.25 -0.04 0.95 0.68 2jmrA3 THR 140 H -0.04 -0.01 -0.40 -0.55 8.28 7.28 2jmrA3 THR 140 HA -0.02 0.05 0.61 -0.75 4.39 4.27 2jmrA3 THR 140 HB -0.04 -0.17 0.01 -0.04 4.32 4.08 2jmrA3 THR 140 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 2jmrA3 ALA 141 H -0.03 0.15 0.19 -0.55 8.40 8.16 2jmrA3 ALA 141 HA -0.10 0.05 0.42 -0.75 4.34 3.95 2jmrA3 ALA 141 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.47 2jmrA3 GLY 142 H -0.32 0.45 0.31 -0.55 8.43 8.33 2jmrA3 GLY 142 HA2 -0.10 0.11 0.42 -0.51 4.01 3.93 2jmrA3 GLY 142 HA3 -0.08 0.10 -0.05 -0.51 4.01 3.47 2jmrA3 HIS 143 H 0.13 0.34 0.32 -0.55 8.41 8.65 2jmrA3 HIS 143 HA -0.20 -0.08 0.70 -0.75 4.63 4.29 2jmrA3 HIS 143 HB2 0.11 0.11 0.28 -0.04 3.26 3.72 2jmrA3 HIS 143 HB3 0.05 0.02 -0.04 -0.04 3.20 3.19 2jmrA3 HIS 143 HD2 0.06 0.03 -0.03 -0.04 6.97 6.98 2jmrA3 HIS 143 HE1 -0.00 -0.11 -0.30 -0.04 7.75 7.29 2jmrA3 ILE 144 H 0.02 0.61 0.13 -0.55 8.25 8.47 2jmrA3 ILE 144 HA -0.15 0.08 0.82 -0.75 4.18 4.18 2jmrA3 ILE 144 HB -0.02 -0.09 -0.34 -0.04 1.89 1.40 2jmrA3 ILE 144 HG12 -0.04 0.09 -0.23 -0.04 1.49 1.26 2jmrA3 ILE 144 HG13 -0.09 0.04 -0.27 -0.04 1.21 0.85 2jmrA3 ILE 144 HG23 -0.06 0.07 -0.38 -0.04 0.93 0.52 2jmrA3 ILE 144 HD13 -0.02 -0.08 -0.45 -0.04 0.88 0.29 2jmrA3 ASN 145 H -0.17 0.27 0.19 -0.55 8.53 8.28 2jmrA3 ASN 145 HA -0.10 0.29 0.53 -0.75 4.76 4.73 2jmrA3 ASN 145 HB2 -0.28 -0.11 0.03 -0.04 2.88 2.47 2jmrA3 ASN 145 HB3 -0.11 0.01 -0.00 -0.04 2.79 2.65 2jmrA3 ASN 145 HD21 -0.40 -0.08 -0.13 -0.04 7.03 6.37 2jmrA3 ASN 145 HD22 0.04 0.00 -0.05 -0.04 7.74 7.70 2jmrA3 ALA 146 H -0.06 0.45 0.27 -0.55 8.40 8.52 2jmrA3 ALA 146 HA -0.05 0.07 0.41 -0.75 4.34 4.02 2jmrA3 ALA 146 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 2jmrA3 THR 147 H -0.02 0.34 0.21 -0.55 8.28 8.27 2jmrA3 THR 147 HA -0.01 0.33 0.73 -0.75 4.39 4.68 2jmrA3 THR 147 HB -0.02 0.09 -0.07 -0.04 4.32 4.28 2jmrA3 THR 147 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 2jmrA3 ALA 148 H -0.02 0.41 0.39 -0.55 8.40 8.63 2jmrA3 ALA 148 HA -0.02 0.11 0.54 -0.75 4.34 4.21 2jmrA3 ALA 148 HB3 0.05 0.00 -0.06 -0.04 1.41 1.36 2jmrA3 THR 149 H -0.11 0.53 0.35 -0.55 8.28 8.51 2jmrA3 THR 149 HA -0.30 0.49 0.73 -0.75 4.39 4.55 2jmrA3 THR 149 HB -0.23 -0.04 -0.13 -0.04 4.32 3.87 2jmrA3 THR 149 HG23 -0.12 0.04 -0.22 -0.04 1.22 0.87 2jmrA3 PHE 150 H -0.82 0.38 0.05 -0.55 8.34 7.40 2jmrA3 PHE 150 HA -0.71 0.38 1.00 -0.75 4.62 4.53 2jmrA3 PHE 150 HB2 -0.22 -0.05 0.05 -0.04 3.15 2.88 2jmrA3 PHE 150 HB3 -1.38 0.01 0.02 -0.04 3.06 1.67 2jmrA3 PHE 150 HD2 -0.02 -0.06 -0.02 -0.04 7.28 7.14 2jmrA3 PHE 150 HE2 0.23 0.01 -0.03 -0.04 7.38 7.56 2jmrA3 PHE 150 HZ 0.11 0.00 -0.05 -0.04 7.32 7.34 2jmrA3 THR 151 H -0.16 0.47 0.05 -0.55 8.28 8.09 2jmrA3 THR 151 HA -0.17 0.20 0.89 -0.75 4.39 4.55 2jmrA3 THR 151 HB -0.15 -0.12 0.01 -0.04 4.32 4.02 2jmrA3 THR 151 HG23 -0.16 0.06 -0.21 -0.04 1.22 0.86 2jmrA3 LEU 152 H -0.22 0.24 0.13 -0.55 8.37 7.97 2jmrA3 LEU 152 HA -0.45 0.16 0.73 -0.75 4.35 4.04 2jmrA3 LEU 152 HB2 -0.74 -0.01 0.15 -0.04 1.64 1.00 2jmrA3 LEU 152 HB3 -0.75 -0.02 -0.09 -0.04 1.64 0.74 2jmrA3 LEU 152 HG -0.07 0.01 -0.06 -0.04 1.64 1.47 2jmrA3 LEU 152 HD13 -0.57 -0.01 -0.17 -0.04 0.93 0.14 2jmrA3 LEU 152 HD23 0.21 0.03 -0.02 -0.04 0.89 1.07 2jmrA3 GLU 153 H -0.37 0.79 0.23 -0.55 8.60 8.70 2jmrA3 GLU 153 HA -0.35 0.09 0.68 -0.75 4.29 3.95 2jmrA3 GLU 153 HB2 -0.20 0.04 0.04 -0.04 2.09 1.93 2jmrA3 GLU 153 HB3 -0.20 -0.05 0.22 -0.04 1.99 1.92 2jmrA3 GLU 153 HG2 -0.22 0.03 -0.08 -0.04 2.34 2.03 2jmrA3 GLU 153 HG3 -0.20 -0.01 -0.01 -0.04 2.34 2.08 2jmrA3 TYR 154 H -0.67 0.37 -0.04 -0.55 8.29 7.39 2jmrA3 TYR 154 HA -0.13 -0.04 0.46 -0.75 4.56 4.10 2jmrA3 TYR 154 HB2 -0.06 0.01 0.16 -0.04 3.06 3.12 2jmrA3 TYR 154 HB3 -0.04 0.08 -0.01 -0.04 2.98 2.97 2jmrA3 TYR 154 HD2 -0.03 0.00 0.02 -0.04 7.15 7.10 2jmrA3 TYR 154 HE2 -0.02 0.02 0.01 -0.04 6.85 6.82 2jmrA3 GLN 155 H 0.02 0.33 0.46 -0.55 8.47 8.72 2jmrA3 GLN 155 HA -0.07 0.06 0.50 -0.75 4.36 4.10 2jmrA3 GLN 155 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 2jmrA3 GLN 155 HB3 0.02 -0.09 0.07 -0.04 2.02 1.99 2jmrA3 GLN 155 HG2 -0.03 0.01 0.03 -0.04 2.40 2.36 2jmrA3 GLN 155 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 2jmrA3 GLN 155 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.85 2jmrA3 GLN 155 HE22 0.04 0.06 -0.06 -0.04 7.69 7.68 2jmrA3 ASP 156 H -0.01 0.23 0.25 -0.55 8.40 8.33 2jmrA3 ASP 156 HA 0.06 0.16 0.88 -0.75 4.63 4.97 2jmrA3 ASP 156 HB2 0.15 -0.04 0.12 -0.04 2.71 2.90 2jmrA3 ASP 156 HB3 0.11 0.18 -0.21 -0.04 2.70 2.74 2jmrA3 ASN 157 H 0.08 0.22 0.17 -0.55 8.53 8.45 2jmrA3 ASN 157 HA 0.11 0.12 0.59 -0.75 4.76 4.82 2jmrA3 ASN 157 HB2 0.06 0.01 0.12 -0.04 2.88 3.03 2jmrA3 ASN 157 HB3 0.07 -0.00 0.05 -0.04 2.79 2.87 2jmrA3 ASN 157 HD21 0.09 0.00 0.19 -0.04 7.03 7.26 2jmrA3 ASN 157 HD22 0.06 -0.01 0.06 -0.04 7.74 7.80 2jmrA3 HIS 158 H 0.21 0.05 -0.68 -0.55 8.41 7.45 2jmrA3 HIS 158 HA 0.13 0.15 0.76 -0.75 4.63 4.91 2jmrA3 HIS 158 HB2 0.09 -0.06 -0.01 -0.04 3.26 3.25 2jmrA3 HIS 158 HB3 0.13 0.03 -0.05 -0.04 3.20 3.27 2jmrA3 HIS 158 HD2 0.08 0.02 0.09 -0.04 6.97 7.12 2jmrA3 HIS 158 HE1 0.04 -0.03 0.01 -0.04 7.75 7.72 2jmrA3 HIS 159 H -0.14 0.25 0.14 -0.55 8.41 8.12 2jmrA3 HIS 159 HA 0.04 0.13 0.58 -0.75 4.63 4.63 2jmrA3 HIS 159 HB2 0.00 -0.01 -0.08 -0.04 3.26 3.14 2jmrA3 HIS 159 HB3 -0.04 -0.01 0.00 -0.04 3.20 3.11 2jmrA3 HIS 159 HD2 0.04 0.10 -0.27 -0.04 6.97 6.80 2jmrA3 HIS 159 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 2jmrA3 HIS 160 H -0.02 0.09 0.10 -0.55 8.41 8.04 2jmrA3 HIS 160 HA 0.02 0.01 0.36 -0.75 4.63 4.26 2jmrA3 HIS 160 HB2 -0.07 0.12 0.35 -0.04 3.26 3.62 2jmrA3 HIS 160 HB3 -0.03 0.05 0.18 -0.04 3.20 3.35 2jmrA3 HIS 160 HD2 -0.01 0.03 0.03 -0.04 6.97 6.98 2jmrA3 HIS 160 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2jmrA3 HIS 161 H 0.12 0.02 -0.01 -0.55 8.41 7.99 2jmrA3 HIS 161 HA 0.08 0.11 0.41 -0.75 4.63 4.48 2jmrA3 HIS 161 HB2 -0.02 -0.06 0.04 -0.04 3.26 3.18 2jmrA3 HIS 161 HB3 0.04 0.23 -0.01 -0.04 3.20 3.42 2jmrA3 HIS 161 HD2 0.08 0.03 -0.07 -0.04 6.97 6.97 2jmrA3 HIS 161 HE1 0.10 0.11 0.03 -0.04 7.75 7.94 2jmrA3 HIS 162 H -0.11 0.05 0.04 -0.55 8.41 7.85 2jmrA3 HIS 162 HA 0.02 0.04 0.49 -0.75 4.63 4.43 2jmrA3 HIS 162 HB2 -0.03 -0.03 0.08 -0.04 3.26 3.23 2jmrA3 HIS 162 HB3 0.12 0.12 -0.22 -0.04 3.20 3.18 2jmrA3 HIS 162 HD2 -0.02 0.00 0.02 -0.04 6.97 6.93 2jmrA3 HIS 162 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 2jmrA3 HIS 163 H -0.16 0.07 0.08 -0.55 8.41 7.86 2jmrA3 HIS 163 HA 0.01 0.09 0.42 -0.75 4.63 4.39 2jmrA3 HIS 163 HB2 -0.07 -0.00 0.12 -0.04 3.26 3.27 2jmrA3 HIS 163 HB3 -0.00 -0.05 0.16 -0.04 3.20 3.27 2jmrA3 HIS 163 HD2 0.00 0.03 -0.01 -0.04 6.97 6.96 2jmrA3 HIS 163 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2jmrA3 LYS 164 H 0.15 0.15 0.02 -0.55 8.42 8.20 2jmrA3 LYS 164 HA 0.02 0.18 0.32 -0.75 4.32 4.08 2jmrA3 LYS 164 HB2 -0.11 -0.02 0.11 -0.04 1.87 1.82 2jmrA3 LYS 164 HB3 -0.25 -0.03 -0.11 -0.04 1.79 1.36 2jmrA3 LYS 164 HG2 -0.10 0.10 -0.10 -0.04 1.46 1.32 2jmrA3 LYS 164 HG3 -0.11 -0.04 -0.06 -0.04 1.46 1.20 2jmrA3 LYS 164 HD2 -0.21 -0.03 -0.07 -0.04 1.69 1.34 2jmrA3 LYS 164 HD3 -0.12 -0.02 -0.09 -0.04 1.68 1.40 2jmrA3 LYS 164 HE2 -0.11 -0.02 -0.05 -0.04 2.99 2.77 2jmrA3 LYS 164 HE3 -0.14 0.02 -0.04 -0.04 2.99 2.78 2jmrA3 GLN 165 H -0.08 0.08 -0.01 -0.55 8.47 7.92 2jmrA3 GLN 165 HA -0.08 0.08 0.58 -0.75 4.36 4.19 2jmrA3 GLN 165 HB2 -0.19 0.04 -0.01 -0.04 2.15 1.94 2jmrA3 GLN 165 HB3 -0.15 0.11 0.08 -0.04 2.02 2.01 2jmrA3 GLN 165 HG2 -0.06 -0.28 0.27 -0.04 2.40 2.29 2jmrA3 GLN 165 HG3 -0.14 0.12 0.18 -0.04 2.39 2.51 2jmrA3 GLN 165 HE21 -0.13 0.56 0.22 -0.04 6.97 7.58 2jmrA3 GLN 165 HE22 -0.05 0.13 0.26 -0.04 7.69 7.99 2jmrA3 ALA 166 H -0.12 0.10 0.18 -0.55 8.40 8.02 2jmrA3 ALA 166 HA -0.08 0.09 0.67 -0.75 4.34 4.26 2jmrA3 ALA 166 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 2jmrA3 ASP 167 H -0.09 0.15 0.04 -0.55 8.40 7.94 2jmrA3 ASP 167 HA -0.18 0.14 0.17 -0.75 4.63 4.01 2jmrA3 ASP 167 HB2 -0.11 0.03 0.06 -0.04 2.71 2.65 2jmrA3 ASP 167 HB3 -0.09 0.05 -0.04 -0.04 2.70 2.58 2jmrA3 SER 168 H -0.28 0.25 -0.22 -0.55 8.46 7.66 2jmrA3 SER 168 HA -0.22 0.19 0.49 -0.75 4.49 4.20 2jmrA3 SER 168 HB2 -1.37 -0.10 0.19 -0.04 3.95 2.63 2jmrA3 SER 168 HB3 -1.05 0.09 -0.06 -0.04 3.93 2.87 2jmrA3 THR 169 H -0.10 0.19 0.35 -0.55 8.28 8.17 2jmrA3 THR 169 HA -0.09 0.15 0.57 -0.75 4.39 4.26 2jmrA3 THR 169 HB 0.02 -0.11 0.16 -0.04 4.32 4.35 2jmrA3 THR 169 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 2jmrA3 ILE 170 H -0.03 0.60 0.45 -0.55 8.25 8.72 2jmrA3 ILE 170 HA 0.19 0.16 0.77 -0.75 4.18 4.55 2jmrA3 ILE 170 HB 0.07 -0.02 0.04 -0.04 1.89 1.94 2jmrA3 ILE 170 HG12 0.54 0.07 -0.15 -0.04 1.49 1.91 2jmrA3 ILE 170 HG13 0.31 -0.03 -0.16 -0.04 1.21 1.28 2jmrA3 ILE 170 HG23 0.02 -0.04 -0.27 -0.04 0.93 0.61 2jmrA3 ILE 170 HD13 0.18 0.01 -0.07 -0.04 0.88 0.95 2jmrA3 THR 171 H -0.09 0.23 0.03 -0.55 8.28 7.90 2jmrA3 THR 171 HA -0.04 0.29 0.40 -0.75 4.39 4.29 2jmrA3 THR 171 HB -0.04 -0.10 0.14 -0.04 4.32 4.28 2jmrA3 THR 171 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 2jmrA3 ILE 172 H -0.06 0.19 0.02 -0.55 8.25 7.84 2jmrA3 ILE 172 HA -0.11 0.37 0.89 -0.75 4.18 4.58 2jmrA3 ILE 172 HB -0.06 -0.06 -0.02 -0.04 1.89 1.71 2jmrA3 ILE 172 HG12 -0.16 -0.01 -0.16 -0.04 1.49 1.12 2jmrA3 ILE 172 HG13 -0.08 -0.06 -0.11 -0.04 1.21 0.92 2jmrA3 ILE 172 HG23 -0.07 0.07 -0.02 -0.04 0.93 0.88 2jmrA3 ILE 172 HD13 -0.16 0.02 -0.09 -0.04 0.88 0.61 2jmrA3 ARG 173 H -0.05 0.53 0.39 -0.55 8.46 8.77 2jmrA3 ARG 173 HA -0.03 0.32 0.70 -0.75 4.34 4.58 2jmrA3 ARG 173 HB2 -0.00 -0.11 0.10 -0.04 1.90 1.84 2jmrA3 ARG 173 HB3 0.02 -0.05 0.21 -0.04 1.80 1.94 2jmrA3 ARG 173 HG2 -0.04 0.06 -0.41 -0.04 1.67 1.24 2jmrA3 ARG 173 HG3 -0.01 -0.04 -0.11 -0.04 1.67 1.47 2jmrA3 ARG 173 HD2 -0.04 0.15 -0.17 -0.04 3.22 3.12 2jmrA3 ARG 173 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.01 2jmrA3 GLY 174 H 0.05 0.39 0.35 -0.55 8.43 8.68 2jmrA3 GLY 174 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 2jmrA3 GLY 174 HA3 0.05 0.22 0.70 -0.51 4.01 4.47 2jmrA3 TYR 175 H 0.15 0.23 0.43 -0.55 8.29 8.54 2jmrA3 TYR 175 HA 0.08 0.09 0.95 -0.75 4.56 4.93 2jmrA3 TYR 175 HB2 0.05 0.04 -0.05 -0.04 3.06 3.05 2jmrA3 TYR 175 HB3 0.04 -0.04 0.10 -0.04 2.98 3.03 2jmrA3 TYR 175 HD2 0.04 -0.04 -0.02 -0.04 7.15 7.09 2jmrA3 TYR 175 HE2 -0.02 -0.06 -0.03 -0.04 6.85 6.71 2jmrA3 VAL 176 H -0.87 0.73 0.21 -0.55 8.24 7.76 2jmrA3 VAL 176 HA -0.03 0.17 0.65 -0.75 4.13 4.15 2jmrA3 VAL 176 HB -0.22 -0.08 -0.06 -0.04 2.12 1.73 2jmrA3 VAL 176 HG13 -0.07 0.02 -0.34 -0.04 0.97 0.54 2jmrA3 VAL 176 HG23 -0.12 0.01 -0.38 -0.04 0.95 0.42 2jmrA3 ARG 177 H 0.08 0.63 0.18 -0.55 8.46 8.80 2jmrA3 ARG 177 HA 0.18 0.10 0.63 -0.75 4.34 4.50 2jmrA3 ARG 177 HB2 0.10 -0.08 0.25 -0.04 1.90 2.13 2jmrA3 ARG 177 HB3 0.11 0.09 0.07 -0.04 1.80 2.02 2jmrA3 ARG 177 HG2 0.33 0.02 0.02 -0.04 1.67 1.99 2jmrA3 ARG 177 HG3 0.13 0.02 0.00 -0.04 1.67 1.78 2jmrA3 ARG 177 HD2 0.27 -0.01 0.04 -0.04 3.22 3.48 2jmrA3 ARG 177 HD3 0.09 -0.00 0.00 -0.04 3.22 3.27 2jmrA3 ASP 178 H 0.06 0.20 0.25 -0.55 8.40 8.36 2jmrA3 ASP 178 HA 0.01 0.10 0.51 -0.75 4.63 4.50 2jmrA3 ASP 178 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 2jmrA3 ASP 178 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 2jmrA3 ASN 179 H 0.05 0.14 -0.40 -0.55 8.53 7.78 2jmrA3 ASN 179 HA 0.03 0.13 0.26 -0.75 4.76 4.43 2jmrA3 ASN 179 HB2 0.02 0.10 -0.27 -0.04 2.88 2.69 2jmrA3 ASN 179 HB3 0.03 -0.01 -0.03 -0.04 2.79 2.74 2jmrA3 ASN 179 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2jmrA3 ASN 179 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71