============================================================================= 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. PHE 9 1.000 -18.311 5.637 6.920 -99.200 -91.000 TRP 22 1.040 -13.322 8.210 -7.636 -99.200 -91.000 TRP6 22 1.020 -12.027 6.257 -7.359 -99.200 -91.000 TYR 26 0.840 -19.924 0.195 6.582 -99.200 -91.000 PHE 34 1.000 -17.274 -13.932 1.153 -99.200 -91.000 TYR 37 0.840 -18.875 -2.596 -3.488 -99.200 -91.000 HIS 38 0.900 -22.608 -4.105 2.704 -99.200 -91.000 TYR 44 0.840 -22.522 -1.236 9.632 -99.200 -91.000 HIS 46 0.900 -30.873 1.119 7.730 -99.200 -91.000 HIS 49 0.900 -27.194 -7.281 -4.200 -99.200 -91.000 PHE 74 1.000 -3.982 12.380 -21.722 -99.200 -91.000 PHE 90 1.000 -1.900 7.956 -0.928 -99.200 -91.000 PHE 92 1.000 -8.318 -0.424 -1.622 -99.200 -91.000 TRP 102 1.040 -16.016 -5.657 -5.707 -99.200 -91.000 TRP6 102 1.020 -16.612 -6.256 -3.506 -99.200 -91.000 HIS 103 0.900 -10.142 2.220 -8.578 -99.200 -91.000 PHE 104 1.000 -14.349 -0.928 -3.070 -99.200 -91.000 PHE 109 1.000 -3.221 10.919 1.733 -99.200 -91.000 TRP 115 1.040 -9.742 -0.509 3.942 -99.200 -91.000 TRP6 115 1.020 -11.510 -2.053 3.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rloA3 ARG 1 HA 0.01 -0.10 0.22 -0.75 4.34 3.71 2rloA3 ARG 1 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2rloA3 ARG 1 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2rloA3 ARG 1 HG2 0.01 0.05 -0.05 -0.04 1.67 1.63 2rloA3 ARG 1 HG3 0.01 -0.02 0.00 -0.04 1.67 1.62 2rloA3 ARG 1 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2rloA3 ARG 1 HD3 0.00 0.01 -0.13 -0.04 3.22 3.06 2rloA3 ALA 2 H 0.01 0.12 0.10 -0.55 8.40 8.08 2rloA3 ALA 2 HA 0.01 0.27 0.85 -0.75 4.34 4.71 2rloA3 ALA 2 HB3 0.03 -0.04 -0.06 -0.04 1.41 1.30 2rloA3 ILE 3 H 0.01 0.10 0.17 -0.55 8.25 7.98 2rloA3 ILE 3 HA 0.01 0.25 0.89 -0.75 4.18 4.58 2rloA3 ILE 3 HB -0.01 -0.02 0.02 -0.04 1.89 1.83 2rloA3 ILE 3 HG12 -0.00 0.06 -0.15 -0.04 1.49 1.36 2rloA3 ILE 3 HG13 0.00 -0.12 -0.69 -0.04 1.21 0.36 2rloA3 ILE 3 HG23 -0.02 0.04 -0.04 -0.04 0.93 0.87 2rloA3 ILE 3 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2rloA3 PRO 4 HA -0.02 0.02 0.50 -0.51 4.44 4.43 2rloA3 PRO 4 HB2 -0.05 0.02 0.05 -0.04 2.28 2.26 2rloA3 PRO 4 HB3 -0.02 0.00 0.01 -0.04 2.02 1.97 2rloA3 PRO 4 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 2rloA3 PRO 4 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 2rloA3 PRO 4 HD2 -0.01 0.13 0.19 -0.04 3.68 3.96 2rloA3 PRO 4 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 2rloA3 ILE 5 H -0.10 0.95 0.54 -0.55 8.25 9.09 2rloA3 ILE 5 HA -0.14 0.15 0.69 -0.75 4.18 4.13 2rloA3 ILE 5 HB -0.18 -0.05 -0.12 -0.04 1.89 1.50 2rloA3 ILE 5 HG12 -0.04 -0.10 -0.31 -0.04 1.49 1.00 2rloA3 ILE 5 HG13 -0.04 0.06 -0.26 -0.04 1.21 0.93 2rloA3 ILE 5 HG23 -0.15 -0.00 0.04 -0.04 0.93 0.77 2rloA3 ILE 5 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.66 2rloA3 LYS 6 H -0.32 0.26 0.01 -0.55 8.42 7.82 2rloA3 LYS 6 HA -0.46 0.04 0.35 -0.75 4.32 3.49 2rloA3 LYS 6 HB2 -1.17 0.07 -0.43 -0.04 1.87 0.29 2rloA3 LYS 6 HB3 -3.46 -0.08 -0.02 -0.04 1.79 -1.80 2rloA3 LYS 6 HG2 -1.25 -0.10 -0.11 -0.04 1.46 -0.04 2rloA3 LYS 6 HG3 -0.81 -0.06 -0.03 -0.04 1.46 0.52 2rloA3 LYS 6 HD2 -0.38 0.08 0.20 -0.04 1.69 1.55 2rloA3 LYS 6 HD3 -0.38 0.05 0.07 -0.04 1.68 1.38 2rloA3 LYS 6 HE2 -0.15 -0.12 0.02 -0.04 2.99 2.69 2rloA3 LYS 6 HE3 -0.16 -0.03 -0.00 -0.04 2.99 2.75 2rloA3 GLN 7 H -0.18 0.23 0.07 -0.55 8.47 8.05 2rloA3 GLN 7 HA 0.15 0.35 1.27 -0.75 4.36 5.38 2rloA3 GLN 7 HB2 -0.03 -0.05 -0.03 -0.04 2.15 2.00 2rloA3 GLN 7 HB3 -0.08 -0.00 0.15 -0.04 2.02 2.04 2rloA3 GLN 7 HG2 -0.38 0.10 -0.16 -0.04 2.40 1.93 2rloA3 GLN 7 HG3 -0.05 -0.01 -0.05 -0.04 2.39 2.24 2rloA3 GLN 7 HE21 -0.18 0.01 -0.10 -0.04 6.97 6.65 2rloA3 GLN 7 HE22 -0.08 -0.00 -0.02 -0.04 7.69 7.54 2rloA3 SER 8 H 0.17 0.70 0.34 -0.55 8.46 9.12 2rloA3 SER 8 HA -0.50 0.08 0.50 -0.75 4.49 3.81 2rloA3 SER 8 HB2 -0.20 -0.10 0.22 -0.04 3.95 3.83 2rloA3 SER 8 HB3 -0.08 0.16 0.00 -0.04 3.93 3.97 2rloA3 PHE 9 H -0.56 0.11 0.21 -0.55 8.34 7.55 2rloA3 PHE 9 HA -0.11 0.21 0.87 -0.75 4.62 4.83 2rloA3 PHE 9 HB2 -0.01 -0.06 0.13 -0.04 3.15 3.17 2rloA3 PHE 9 HB3 0.01 0.16 0.20 -0.04 3.06 3.39 2rloA3 PHE 9 HD2 0.07 0.03 -0.00 -0.04 7.28 7.34 2rloA3 PHE 9 HE2 0.25 0.01 -0.00 -0.04 7.38 7.59 2rloA3 PHE 9 HZ 0.11 0.02 0.01 -0.04 7.32 7.43 2rloA3 LEU 10 H 0.00 0.35 0.06 -0.55 8.37 8.24 2rloA3 LEU 10 HA -0.04 0.18 0.86 -0.75 4.35 4.60 2rloA3 LEU 10 HB2 -0.48 -0.03 -0.14 -0.04 1.64 0.94 2rloA3 LEU 10 HB3 -0.27 0.04 -0.13 -0.04 1.64 1.24 2rloA3 LEU 10 HG -0.21 -0.03 -0.13 -0.04 1.64 1.23 2rloA3 LEU 10 HD13 -0.76 0.02 -0.39 -0.04 0.93 -0.24 2rloA3 LEU 10 HD23 -0.49 0.00 -0.20 -0.04 0.89 0.17 2rloA3 LEU 11 H 0.05 0.40 0.24 -0.55 8.37 8.51 2rloA3 LEU 11 HA 0.14 0.36 0.73 -0.75 4.35 4.83 2rloA3 LEU 11 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 2rloA3 LEU 11 HB3 0.29 -0.04 -0.08 -0.04 1.64 1.78 2rloA3 LEU 11 HG 0.25 -0.05 -0.40 -0.04 1.64 1.40 2rloA3 LEU 11 HD13 0.05 0.01 -0.27 -0.04 0.93 0.68 2rloA3 LEU 11 HD23 -0.13 0.02 -0.09 -0.04 0.89 0.65 2rloA3 LYS 12 H 0.20 0.45 0.28 -0.55 8.42 8.80 2rloA3 LYS 12 HA 0.14 0.30 1.08 -0.75 4.32 5.09 2rloA3 LYS 12 HB2 0.20 -0.04 -0.10 -0.04 1.87 1.89 2rloA3 LYS 12 HB3 0.08 -0.01 0.15 -0.04 1.79 1.97 2rloA3 LYS 12 HG2 0.12 -0.08 -0.03 -0.04 1.46 1.43 2rloA3 LYS 12 HG3 -0.07 0.26 -0.20 -0.04 1.46 1.41 2rloA3 LYS 12 HD2 0.28 0.07 0.04 -0.04 1.69 2.03 2rloA3 LYS 12 HD3 -0.02 -0.12 -0.00 -0.04 1.68 1.50 2rloA3 LYS 12 HE2 -0.30 -0.11 0.21 -0.04 2.99 2.75 2rloA3 LYS 12 HE3 -0.21 -0.26 0.24 -0.04 2.99 2.71 2rloA3 ARG 13 H -0.98 0.20 0.08 -0.55 8.46 7.20 2rloA3 ARG 13 HA -0.88 0.07 0.01 -0.75 4.34 2.78 2rloA3 ARG 13 HB2 -0.79 0.03 -0.04 -0.04 1.90 1.06 2rloA3 ARG 13 HB3 -2.56 -0.04 -0.02 -0.04 1.80 -0.86 2rloA3 ARG 13 HG2 -1.46 0.04 0.04 -0.04 1.67 0.25 2rloA3 ARG 13 HG3 -0.58 0.01 0.04 -0.04 1.67 1.10 2rloA3 ARG 13 HD2 -0.44 0.03 -0.06 -0.04 3.22 2.72 2rloA3 ARG 13 HD3 -0.40 -0.00 -0.05 -0.04 3.22 2.72 2rloA3 SER 14 H -0.30 0.27 0.17 -0.55 8.46 8.06 2rloA3 SER 14 HA -0.16 -0.08 0.44 -0.75 4.49 3.94 2rloA3 SER 14 HB2 -0.12 0.14 -0.36 -0.04 3.95 3.57 2rloA3 SER 14 HB3 -0.08 -0.06 0.14 -0.04 3.93 3.89 2rloA3 GLY 15 H -0.11 0.08 0.00 -0.55 8.43 7.86 2rloA3 GLY 15 HA2 -0.05 -0.12 0.39 -0.51 4.01 3.71 2rloA3 GLY 15 HA3 -0.05 0.25 0.93 -0.51 4.01 4.62 2rloA3 ASN 16 H -0.04 0.03 0.09 -0.55 8.53 8.06 2rloA3 ASN 16 HA -0.03 -0.06 0.38 -0.75 4.76 4.29 2rloA3 ASN 16 HB2 -0.02 -0.00 -0.26 -0.04 2.88 2.56 2rloA3 ASN 16 HB3 -0.02 0.41 0.05 -0.04 2.79 3.19 2rloA3 ASN 16 HD21 -0.00 0.12 0.00 -0.04 7.03 7.11 2rloA3 ASN 16 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2rloA3 SER 17 H -0.03 0.05 0.10 -0.55 8.46 8.03 2rloA3 SER 17 HA -0.05 0.19 0.55 -0.75 4.49 4.43 2rloA3 SER 17 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 2rloA3 SER 17 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 2rloA3 LEU 18 H -0.02 0.00 0.08 -0.55 8.37 7.88 2rloA3 LEU 18 HA -0.03 0.12 0.46 -0.75 4.35 4.13 2rloA3 LEU 18 HB2 -0.02 -0.08 0.14 -0.04 1.64 1.65 2rloA3 LEU 18 HB3 -0.00 0.08 -0.05 -0.04 1.64 1.62 2rloA3 LEU 18 HG -0.07 0.04 0.05 -0.04 1.64 1.62 2rloA3 LEU 18 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 2rloA3 LEU 18 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2rloA3 ASN 19 H -0.01 -0.08 -0.25 -0.55 8.53 7.65 2rloA3 ASN 19 HA 0.03 0.15 0.71 -0.75 4.76 4.89 2rloA3 ASN 19 HB2 0.00 -0.16 0.08 -0.04 2.88 2.77 2rloA3 ASN 19 HB3 0.01 0.10 0.11 -0.04 2.79 2.97 2rloA3 ASN 19 HD21 0.02 -0.11 -0.11 -0.04 7.03 6.78 2rloA3 ASN 19 HD22 0.02 0.03 -0.03 -0.04 7.74 7.73 2rloA3 LYS 20 H 0.06 0.21 -0.06 -0.55 8.42 8.08 2rloA3 LYS 20 HA -0.06 0.17 0.25 -0.75 4.32 3.92 2rloA3 LYS 20 HB2 0.22 0.02 0.06 -0.04 1.87 2.13 2rloA3 LYS 20 HB3 0.44 -0.09 -0.07 -0.04 1.79 2.02 2rloA3 LYS 20 HG2 0.07 0.14 -0.02 -0.04 1.46 1.61 2rloA3 LYS 20 HG3 0.35 -0.04 -0.02 -0.04 1.46 1.70 2rloA3 LYS 20 HD2 -0.59 -0.06 -0.04 -0.04 1.69 0.96 2rloA3 LYS 20 HD3 -0.38 -0.20 0.05 -0.04 1.68 1.11 2rloA3 LYS 20 HE2 -0.24 -0.08 -0.07 -0.04 2.99 2.57 2rloA3 LYS 20 HE3 -0.10 0.24 -0.07 -0.04 2.99 3.02 2rloA3 GLU 21 H -0.24 0.00 -0.02 -0.55 8.60 7.80 2rloA3 GLU 21 HA 0.16 0.04 0.48 -0.75 4.29 4.22 2rloA3 GLU 21 HB2 0.00 0.23 -0.23 -0.04 2.09 2.06 2rloA3 GLU 21 HB3 -0.05 0.09 0.01 -0.04 1.99 1.99 2rloA3 GLU 21 HG2 0.02 -0.03 -0.16 -0.04 2.34 2.12 2rloA3 GLU 21 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 2rloA3 TRP 22 H 0.54 0.16 0.02 -0.55 7.97 8.16 2rloA3 TRP 22 HA -0.04 0.36 0.26 -0.75 4.62 4.44 2rloA3 TRP 22 HB2 -0.03 0.03 -0.06 -0.04 3.23 3.13 2rloA3 TRP 22 HB3 -0.04 -0.11 -0.30 -0.04 3.23 2.73 2rloA3 TRP 22 HD1 -0.04 -0.00 -0.10 -0.04 7.22 7.04 2rloA3 TRP 22 HE1 -0.05 0.04 -0.10 -0.04 10.20 10.05 2rloA3 TRP 22 HE3 -0.10 0.11 -0.61 -0.04 7.59 6.95 2rloA3 TRP 22 HZ2 -0.14 0.03 -0.09 -0.04 7.44 7.20 2rloA3 TRP 22 HZ3 -0.44 0.01 -0.63 -0.04 7.13 6.03 2rloA3 TRP 22 HH2 -1.16 0.03 -0.19 -0.04 7.19 5.83 2rloA3 LYS 23 H 0.10 0.49 0.26 -0.55 8.42 8.72 2rloA3 LYS 23 HA 0.06 0.17 0.94 -0.75 4.32 4.74 2rloA3 LYS 23 HB2 0.01 0.11 0.12 -0.04 1.87 2.07 2rloA3 LYS 23 HB3 0.01 0.09 0.03 -0.04 1.79 1.87 2rloA3 LYS 23 HG2 0.00 -0.05 0.07 -0.04 1.46 1.44 2rloA3 LYS 23 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 2rloA3 LYS 23 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 2rloA3 LYS 23 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.70 2rloA3 LYS 23 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.95 2rloA3 LYS 23 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2rloA3 LYS 24 H 0.01 0.11 0.18 -0.55 8.42 8.18 2rloA3 LYS 24 HA 0.03 0.03 0.47 -0.75 4.32 4.10 2rloA3 LYS 24 HB2 -0.03 -0.02 0.24 -0.04 1.87 2.01 2rloA3 LYS 24 HB3 -0.09 -0.03 0.08 -0.04 1.79 1.71 2rloA3 LYS 24 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2rloA3 LYS 24 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.40 2rloA3 LYS 24 HD2 -0.12 -0.02 0.03 -0.04 1.69 1.53 2rloA3 LYS 24 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 2rloA3 LYS 24 HE2 0.22 -0.03 -0.04 -0.04 2.99 3.10 2rloA3 LYS 24 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 2rloA3 LYS 25 H 0.03 0.48 0.45 -0.55 8.42 8.83 2rloA3 LYS 25 HA 0.01 0.34 0.82 -0.75 4.32 4.74 2rloA3 LYS 25 HB2 -0.08 0.07 0.03 -0.04 1.87 1.84 2rloA3 LYS 25 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.72 2rloA3 LYS 25 HG2 0.04 0.15 -0.18 -0.04 1.46 1.43 2rloA3 LYS 25 HG3 0.09 -0.07 -0.11 -0.04 1.46 1.34 2rloA3 LYS 25 HD2 -0.04 -0.08 -0.10 -0.04 1.69 1.43 2rloA3 LYS 25 HD3 -0.01 0.42 0.06 -0.04 1.68 2.11 2rloA3 LYS 25 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.97 2rloA3 LYS 25 HE3 -0.03 -0.10 0.00 -0.04 2.99 2.82 2rloA3 TYR 26 H 0.10 0.57 0.15 -0.55 8.29 8.55 2rloA3 TYR 26 HA 0.17 0.16 0.91 -0.75 4.56 5.05 2rloA3 TYR 26 HB2 0.07 -0.13 -0.44 -0.04 3.06 2.52 2rloA3 TYR 26 HB3 0.06 -0.04 0.03 -0.04 2.98 2.98 2rloA3 TYR 26 HD2 0.22 -0.05 -0.21 -0.04 7.15 7.07 2rloA3 TYR 26 HE2 -0.13 0.02 -0.13 -0.04 6.85 6.57 2rloA3 VAL 27 H -0.24 0.72 0.34 -0.55 8.24 8.51 2rloA3 VAL 27 HA 0.18 0.33 1.23 -0.75 4.13 5.11 2rloA3 VAL 27 HB -0.77 -0.05 -0.05 -0.04 2.12 1.20 2rloA3 VAL 27 HG13 0.13 -0.02 -0.08 -0.04 0.97 0.97 2rloA3 VAL 27 HG23 -0.70 -0.02 -0.20 -0.04 0.95 -0.01 2rloA3 THR 28 H 0.43 0.82 0.32 -0.55 8.28 9.30 2rloA3 THR 28 HA 0.33 0.19 1.10 -0.75 4.39 5.26 2rloA3 THR 28 HB 0.29 0.00 0.09 -0.04 4.32 4.66 2rloA3 THR 28 HG23 0.12 -0.01 -0.19 -0.04 1.22 1.10 2rloA3 LEU 29 H -0.09 0.96 0.30 -0.55 8.37 8.99 2rloA3 LEU 29 HA 0.24 0.15 0.85 -0.75 4.35 4.83 2rloA3 LEU 29 HB2 -0.82 0.08 0.13 -0.04 1.64 0.99 2rloA3 LEU 29 HB3 -0.30 -0.11 0.01 -0.04 1.64 1.21 2rloA3 LEU 29 HG 0.08 -0.03 -0.15 -0.04 1.64 1.50 2rloA3 LEU 29 HD13 0.08 0.03 -0.18 -0.04 0.93 0.82 2rloA3 LEU 29 HD23 0.64 -0.01 -0.09 -0.04 0.89 1.39 2rloA3 SER 30 H 0.15 0.53 0.33 -0.55 8.46 8.92 2rloA3 SER 30 HA 0.03 0.08 0.92 -0.75 4.49 4.77 2rloA3 SER 30 HB2 0.12 0.06 -0.08 -0.04 3.95 4.00 2rloA3 SER 30 HB3 0.16 0.15 0.10 -0.04 3.93 4.30 2rloA3 SER 31 H 0.02 0.38 0.18 -0.55 8.46 8.50 2rloA3 SER 31 HA 0.02 0.14 0.54 -0.75 4.49 4.44 2rloA3 SER 31 HB2 -0.00 0.29 0.28 -0.04 3.95 4.48 2rloA3 SER 31 HB3 0.01 -0.08 0.18 -0.04 3.93 4.00 2rloA3 ASN 32 H 0.08 -0.04 -0.68 -0.55 8.53 7.33 2rloA3 ASN 32 HA 0.05 0.27 0.59 -0.75 4.76 4.91 2rloA3 ASN 32 HB2 0.05 -0.12 -0.01 -0.04 2.88 2.76 2rloA3 ASN 32 HB3 0.06 0.01 0.01 -0.04 2.79 2.83 2rloA3 ASN 32 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 2rloA3 ASN 32 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 2rloA3 GLY 33 H 0.08 0.17 -0.73 -0.55 8.43 7.41 2rloA3 GLY 33 HA2 0.08 0.05 0.27 -0.51 4.01 3.90 2rloA3 GLY 33 HA3 0.11 0.11 0.32 -0.51 4.01 4.04 2rloA3 PHE 34 H 0.22 0.15 -0.27 -0.55 8.34 7.89 2rloA3 PHE 34 HA 0.05 0.14 0.82 -0.75 4.62 4.87 2rloA3 PHE 34 HB2 0.07 0.08 -0.28 -0.04 3.15 2.98 2rloA3 PHE 34 HB3 0.12 -0.04 -0.14 -0.04 3.06 2.96 2rloA3 PHE 34 HD2 0.10 0.12 -0.17 -0.04 7.28 7.29 2rloA3 PHE 34 HE2 0.08 0.00 -0.06 -0.04 7.38 7.36 2rloA3 PHE 34 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.27 2rloA3 LEU 35 H -0.18 0.53 0.15 -0.55 8.37 8.32 2rloA3 LEU 35 HA 0.30 0.14 0.95 -0.75 4.35 4.99 2rloA3 LEU 35 HB2 0.16 -0.00 -0.02 -0.04 1.64 1.74 2rloA3 LEU 35 HB3 -0.16 0.12 0.14 -0.04 1.64 1.70 2rloA3 LEU 35 HG 0.25 -0.06 -0.28 -0.04 1.64 1.51 2rloA3 LEU 35 HD13 0.67 0.00 -0.20 -0.04 0.93 1.35 2rloA3 LEU 35 HD23 0.17 0.00 -0.11 -0.04 0.89 0.91 2rloA3 LEU 36 H 0.46 0.48 0.26 -0.55 8.37 9.02 2rloA3 LEU 36 HA 0.65 0.38 1.17 -0.75 4.35 5.80 2rloA3 LEU 36 HB2 0.50 -0.10 0.04 -0.04 1.64 2.04 2rloA3 LEU 36 HB3 0.48 0.11 -0.01 -0.04 1.64 2.17 2rloA3 LEU 36 HG 0.49 -0.11 -0.45 -0.04 1.64 1.53 2rloA3 LEU 36 HD13 0.34 0.01 0.04 -0.04 0.93 1.28 2rloA3 LEU 36 HD23 0.39 0.00 -0.13 -0.04 0.89 1.12 2rloA3 TYR 37 H 0.31 0.79 0.24 -0.55 8.29 9.08 2rloA3 TYR 37 HA 0.20 0.32 0.97 -0.75 4.56 5.30 2rloA3 TYR 37 HB2 -0.39 -0.02 -0.06 -0.04 3.06 2.55 2rloA3 TYR 37 HB3 0.09 -0.04 -0.36 -0.04 2.98 2.63 2rloA3 TYR 37 HD2 -1.09 0.02 -0.14 -0.04 7.15 5.90 2rloA3 TYR 37 HE2 -0.69 0.02 -0.10 -0.04 6.85 6.04 2rloA3 HIS 38 H 0.33 0.77 0.37 -0.55 8.41 9.34 2rloA3 HIS 38 HA -0.36 0.12 1.03 -0.75 4.63 4.67 2rloA3 HIS 38 HB2 0.05 0.05 0.08 -0.04 3.26 3.41 2rloA3 HIS 38 HB3 -0.05 -0.08 0.12 -0.04 3.20 3.14 2rloA3 HIS 38 HD2 0.06 0.00 -0.26 -0.04 6.97 6.73 2rloA3 HIS 38 HE1 0.25 0.04 -0.19 -0.04 7.75 7.81 2rloA3 PRO 39 HA -0.12 0.13 0.39 -0.51 4.44 4.33 2rloA3 PRO 39 HB2 -0.05 -0.05 0.02 -0.04 2.28 2.17 2rloA3 PRO 39 HB3 -0.07 0.10 0.12 -0.04 2.02 2.12 2rloA3 PRO 39 HG2 -0.06 0.02 0.11 -0.04 2.03 2.05 2rloA3 PRO 39 HG3 -0.15 0.11 0.12 -0.04 2.03 2.07 2rloA3 PRO 39 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 2rloA3 PRO 39 HD3 -0.26 0.15 0.28 -0.04 3.65 3.77 2rloA3 SER 40 H 0.03 0.07 -0.35 -0.55 8.46 7.66 2rloA3 SER 40 HA 0.02 0.20 0.25 -0.75 4.49 4.20 2rloA3 SER 40 HB2 -0.04 0.25 -0.35 -0.04 3.95 3.77 2rloA3 SER 40 HB3 -0.05 -0.22 -0.03 -0.04 3.93 3.58 2rloA3 ILE 41 H -0.09 0.28 0.10 -0.55 8.25 7.99 2rloA3 ILE 41 HA -0.23 0.13 0.45 -0.75 4.18 3.77 2rloA3 ILE 41 HB -0.06 0.01 0.14 -0.04 1.89 1.94 2rloA3 ILE 41 HG12 0.09 0.07 0.02 -0.04 1.49 1.63 2rloA3 ILE 41 HG13 0.30 0.01 -0.00 -0.04 1.21 1.48 2rloA3 ILE 41 HG23 0.13 0.01 -0.07 -0.04 0.93 0.95 2rloA3 ILE 41 HD13 -0.76 0.02 0.01 -0.04 0.88 0.12 2rloA3 ASN 42 H -0.03 0.16 -0.07 -0.55 8.53 8.04 2rloA3 ASN 42 HA 0.21 0.10 0.32 -0.75 4.76 4.63 2rloA3 ASN 42 HB2 -0.10 0.01 -0.07 -0.04 2.88 2.68 2rloA3 ASN 42 HB3 -0.32 0.09 0.04 -0.04 2.79 2.55 2rloA3 ASN 42 HD21 -0.10 0.04 -0.01 -0.04 7.03 6.91 2rloA3 ASN 42 HD22 -0.06 0.05 0.01 -0.04 7.74 7.69 2rloA3 ASP 43 H -0.02 0.07 -0.87 -0.55 8.40 7.04 2rloA3 ASP 43 HA 0.05 0.11 0.49 -0.75 4.63 4.52 2rloA3 ASP 43 HB2 0.10 0.21 0.09 -0.04 2.71 3.07 2rloA3 ASP 43 HB3 0.19 -0.04 0.05 -0.04 2.70 2.86 2rloA3 TYR 44 H -0.12 0.23 -0.03 -0.55 8.29 7.82 2rloA3 TYR 44 HA -0.44 0.11 0.45 -0.75 4.56 3.92 2rloA3 TYR 44 HB2 -0.90 -0.01 0.01 -0.04 3.06 2.13 2rloA3 TYR 44 HB3 -1.09 -0.05 0.20 -0.04 2.98 2.01 2rloA3 TYR 44 HD2 -0.27 -0.04 -0.02 -0.04 7.15 6.78 2rloA3 TYR 44 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 2rloA3 ILE 45 H -0.26 0.63 0.05 -0.55 8.25 8.12 2rloA3 ILE 45 HA -0.84 0.06 0.34 -0.75 4.18 2.98 2rloA3 ILE 45 HB -0.05 -0.06 0.05 -0.04 1.89 1.79 2rloA3 ILE 45 HG12 -0.23 0.04 -0.01 -0.04 1.49 1.25 2rloA3 ILE 45 HG13 -0.17 -0.04 -0.00 -0.04 1.21 0.96 2rloA3 ILE 45 HG23 -0.64 0.02 -0.18 -0.04 0.93 0.08 2rloA3 ILE 45 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.76 2rloA3 HIS 46 H 0.10 0.22 -0.15 -0.55 8.41 8.04 2rloA3 HIS 46 HA -0.09 0.06 0.44 -0.75 4.63 4.29 2rloA3 HIS 46 HB2 -0.05 0.11 0.05 -0.04 3.26 3.34 2rloA3 HIS 46 HB3 -0.05 -0.03 0.03 -0.04 3.20 3.11 2rloA3 HIS 46 HD2 -0.04 0.02 -0.00 -0.04 6.97 6.90 2rloA3 HIS 46 HE1 -0.05 -0.06 -0.01 -0.04 7.75 7.59 2rloA3 SER 47 H -0.01 -0.02 -0.73 -0.55 8.46 7.15 2rloA3 SER 47 HA 0.08 0.07 0.38 -0.75 4.49 4.26 2rloA3 SER 47 HB2 -0.03 0.03 -0.30 -0.04 3.95 3.61 2rloA3 SER 47 HB3 0.02 0.10 0.41 -0.04 3.93 4.42 2rloA3 THR 48 H 0.15 0.27 0.17 -0.55 8.28 8.31 2rloA3 THR 48 HA 0.05 0.22 0.56 -0.75 4.39 4.47 2rloA3 THR 48 HB 0.04 -0.08 0.18 -0.04 4.32 4.43 2rloA3 THR 48 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2rloA3 HIS 49 H 0.10 0.06 0.11 -0.55 8.41 8.13 2rloA3 HIS 49 HA -0.01 0.10 0.33 -0.75 4.63 4.30 2rloA3 HIS 49 HB2 -0.04 -0.02 0.15 -0.04 3.26 3.31 2rloA3 HIS 49 HB3 -0.10 -0.12 0.07 -0.04 3.20 3.01 2rloA3 HIS 49 HD2 -0.01 0.16 -0.16 -0.04 6.97 6.92 2rloA3 HIS 49 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2rloA3 GLY 50 H -0.08 -0.12 -0.21 -0.55 8.43 7.48 2rloA3 GLY 50 HA2 -1.28 -0.13 0.26 -0.51 4.01 2.35 2rloA3 GLY 50 HA3 -0.49 0.17 0.23 -0.51 4.01 3.41 2rloA3 LYS 51 H -0.58 0.26 0.18 -0.55 8.42 7.72 2rloA3 LYS 51 HA -0.03 0.10 0.52 -0.75 4.32 4.16 2rloA3 LYS 51 HB2 -0.79 0.15 0.24 -0.04 1.87 1.43 2rloA3 LYS 51 HB3 -0.21 -0.03 -0.04 -0.04 1.79 1.46 2rloA3 LYS 51 HG2 -0.30 -0.01 -0.01 -0.04 1.46 1.11 2rloA3 LYS 51 HG3 -0.18 -0.02 0.00 -0.04 1.46 1.22 2rloA3 LYS 51 HD2 0.33 -0.03 -0.05 -0.04 1.69 1.90 2rloA3 LYS 51 HD3 0.49 0.00 0.02 -0.04 1.68 2.15 2rloA3 LYS 51 HE2 0.09 0.05 0.04 -0.04 2.99 3.12 2rloA3 LYS 51 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2rloA3 GLU 52 H 0.39 0.20 0.20 -0.55 8.60 8.84 2rloA3 GLU 52 HA 0.63 0.33 0.96 -0.75 4.29 5.45 2rloA3 GLU 52 HB2 0.41 -0.03 0.02 -0.04 2.09 2.44 2rloA3 GLU 52 HB3 0.44 -0.02 -0.10 -0.04 1.99 2.27 2rloA3 GLU 52 HG2 0.39 -0.00 -0.32 -0.04 2.34 2.37 2rloA3 GLU 52 HG3 0.28 0.11 -0.42 -0.04 2.34 2.27 2rloA3 MET 53 H -0.23 0.80 0.27 -0.55 8.47 8.77 2rloA3 MET 53 HA -0.36 0.11 0.99 -0.75 4.52 4.51 2rloA3 MET 53 HB2 -1.43 -0.01 -0.07 -0.04 2.15 0.60 2rloA3 MET 53 HB3 -1.74 0.03 0.06 -0.04 2.03 0.34 2rloA3 MET 53 HG2 -0.60 -0.03 -0.24 -0.04 2.63 1.72 2rloA3 MET 53 HG3 -0.49 0.10 -0.29 -0.04 2.56 1.84 2rloA3 MET 53 HE3 -2.08 -0.00 -0.11 -0.04 2.10 -0.13 2rloA3 ASP 54 H -0.34 0.12 0.14 -0.55 8.40 7.77 2rloA3 ASP 54 HA -0.55 0.16 0.50 -0.75 4.63 3.99 2rloA3 ASP 54 HB2 -0.12 0.03 0.19 -0.04 2.71 2.76 2rloA3 ASP 54 HB3 -0.11 -0.12 0.12 -0.04 2.70 2.55 2rloA3 LEU 55 H -0.10 0.60 0.25 -0.55 8.37 8.58 2rloA3 LEU 55 HA -0.10 0.12 0.60 -0.75 4.35 4.22 2rloA3 LEU 55 HB2 0.02 0.09 -0.15 -0.04 1.64 1.55 2rloA3 LEU 55 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.60 2rloA3 LEU 55 HG -0.09 0.03 -0.20 -0.04 1.64 1.34 2rloA3 LEU 55 HD13 0.07 -0.05 -0.25 -0.04 0.93 0.66 2rloA3 LEU 55 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2rloA3 LEU 56 H -0.05 -0.02 -0.60 -0.55 8.37 7.15 2rloA3 LEU 56 HA 0.00 0.22 0.62 -0.75 4.35 4.44 2rloA3 LEU 56 HB2 0.01 -0.06 0.07 -0.04 1.64 1.61 2rloA3 LEU 56 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 2rloA3 LEU 56 HG 0.01 0.12 -0.05 -0.04 1.64 1.68 2rloA3 LEU 56 HD13 0.04 0.02 -0.00 -0.04 0.93 0.94 2rloA3 LEU 56 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2rloA3 ARG 57 H -0.04 0.01 -0.06 -0.55 8.46 7.82 2rloA3 ARG 57 HA -0.03 0.31 0.86 -0.75 4.34 4.73 2rloA3 ARG 57 HB2 -0.03 -0.11 0.12 -0.04 1.90 1.83 2rloA3 ARG 57 HB3 -0.03 0.02 0.16 -0.04 1.80 1.91 2rloA3 ARG 57 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.66 2rloA3 ARG 57 HG3 -0.01 0.00 -0.31 -0.04 1.67 1.31 2rloA3 ARG 57 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.16 2rloA3 ARG 57 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 2rloA3 THR 58 H -0.05 0.19 -0.45 -0.55 8.28 7.41 2rloA3 THR 58 HA -0.09 0.30 0.88 -0.75 4.39 4.72 2rloA3 THR 58 HB -0.10 -0.01 -0.05 -0.04 4.32 4.12 2rloA3 THR 58 HG23 -0.22 -0.04 -0.13 -0.04 1.22 0.79 2rloA3 THR 59 H -0.08 0.52 0.34 -0.55 8.28 8.51 2rloA3 THR 59 HA -0.02 0.21 0.83 -0.75 4.39 4.65 2rloA3 THR 59 HB -0.04 -0.07 -0.09 -0.04 4.32 4.08 2rloA3 THR 59 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19 2rloA3 VAL 60 H -0.01 0.22 0.15 -0.55 8.24 8.05 2rloA3 VAL 60 HA 0.03 0.45 1.14 -0.75 4.13 4.99 2rloA3 VAL 60 HB 0.04 -0.02 0.15 -0.04 2.12 2.24 2rloA3 VAL 60 HG13 0.14 0.01 0.01 -0.04 0.97 1.10 2rloA3 VAL 60 HG23 0.06 0.04 -0.17 -0.04 0.95 0.84 2rloA3 LYS 61 H -0.01 0.44 0.27 -0.55 8.42 8.58 2rloA3 LYS 61 HA -0.00 0.21 0.95 -0.75 4.32 4.73 2rloA3 LYS 61 HB2 -0.04 -0.01 0.00 -0.04 1.87 1.78 2rloA3 LYS 61 HB3 -0.03 0.05 -0.10 -0.04 1.79 1.67 2rloA3 LYS 61 HG2 -0.07 -0.01 -0.11 -0.04 1.46 1.23 2rloA3 LYS 61 HG3 -0.11 -0.02 -0.18 -0.04 1.46 1.12 2rloA3 LYS 61 HD2 -0.08 0.00 -0.16 -0.04 1.69 1.42 2rloA3 LYS 61 HD3 -0.06 0.01 -0.12 -0.04 1.68 1.47 2rloA3 LYS 61 HE2 -0.04 -0.04 -0.21 -0.04 2.99 2.66 2rloA3 LYS 61 HE3 -0.05 0.03 -0.12 -0.04 2.99 2.81 2rloA3 VAL 62 H -0.00 0.21 0.16 -0.55 8.24 8.06 2rloA3 VAL 62 HA -0.00 0.21 0.76 -0.75 4.13 4.34 2rloA3 VAL 62 HB 0.03 -0.10 -0.05 -0.04 2.12 1.97 2rloA3 VAL 62 HG13 0.09 0.09 -0.12 -0.04 0.97 0.99 2rloA3 VAL 62 HG23 0.10 0.02 -0.15 -0.04 0.95 0.87 2rloA3 PRO 63 HA 0.01 -0.00 0.36 -0.51 4.44 4.30 2rloA3 PRO 63 HB2 0.07 0.03 0.18 -0.04 2.28 2.52 2rloA3 PRO 63 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 2rloA3 PRO 63 HG2 0.14 0.08 0.11 -0.04 2.03 2.31 2rloA3 PRO 63 HG3 0.21 0.02 0.06 -0.04 2.03 2.28 2rloA3 PRO 63 HD2 0.09 0.24 0.19 -0.04 3.68 4.15 2rloA3 PRO 63 HD3 -0.04 0.09 0.06 -0.04 3.65 3.71 2rloA3 GLY 64 H 0.01 0.23 0.39 -0.55 8.43 8.52 2rloA3 GLY 64 HA2 0.01 -0.05 0.41 -0.51 4.01 3.87 2rloA3 GLY 64 HA3 0.02 0.04 0.36 -0.51 4.01 3.93 2rloA3 LYS 65 H 0.01 0.06 0.07 -0.55 8.42 8.01 2rloA3 LYS 65 HA 0.00 0.03 0.31 -0.75 4.32 3.91 2rloA3 LYS 65 HB2 -0.01 -0.04 0.18 -0.04 1.87 1.96 2rloA3 LYS 65 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 2rloA3 LYS 65 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.38 2rloA3 LYS 65 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 2rloA3 LYS 65 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 2rloA3 LYS 65 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.67 2rloA3 LYS 65 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.90 2rloA3 LYS 65 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2rloA3 ARG 66 H 0.02 0.30 0.30 -0.55 8.46 8.53 2rloA3 ARG 66 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 2rloA3 ARG 66 HB2 0.01 -0.00 -0.64 -0.04 1.90 1.23 2rloA3 ARG 66 HB3 0.02 0.02 -0.04 -0.04 1.80 1.76 2rloA3 ARG 66 HG2 0.01 -0.07 0.07 -0.04 1.67 1.64 2rloA3 ARG 66 HG3 -0.00 -0.07 0.17 -0.04 1.67 1.73 2rloA3 ARG 66 HD2 0.00 0.05 0.01 -0.04 3.22 3.25 2rloA3 ARG 66 HD3 0.00 -0.10 0.02 -0.04 3.22 3.10 2rloA3 PRO 67 HA 0.08 0.04 0.36 -0.51 4.44 4.40 2rloA3 PRO 67 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 2rloA3 PRO 67 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 2rloA3 PRO 67 HG2 0.02 0.04 0.07 -0.04 2.03 2.11 2rloA3 PRO 67 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 2rloA3 PRO 67 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2rloA3 PRO 67 HD3 0.01 0.11 0.18 -0.04 3.65 3.91 2rloA3 PRO 68 HA 0.06 0.10 0.51 -0.51 4.44 4.59 2rloA3 PRO 68 HB2 0.01 -0.01 -0.01 -0.04 2.28 2.23 2rloA3 PRO 68 HB3 0.04 0.16 0.14 -0.04 2.02 2.32 2rloA3 PRO 68 HG2 -0.01 -0.13 0.08 -0.04 2.03 1.93 2rloA3 PRO 68 HG3 -0.02 0.26 -0.05 -0.04 2.03 2.18 2rloA3 PRO 68 HD2 0.03 -0.07 0.17 -0.04 3.68 3.77 2rloA3 PRO 68 HD3 0.12 0.25 0.04 -0.04 3.65 4.02 2rloA3 ARG 69 H 0.05 0.17 0.18 -0.55 8.46 8.31 2rloA3 ARG 69 HA 0.05 -0.06 0.29 -0.75 4.34 3.87 2rloA3 ARG 69 HB2 0.03 -0.01 -0.47 -0.04 1.90 1.40 2rloA3 ARG 69 HB3 0.03 0.06 0.19 -0.04 1.80 2.05 2rloA3 ARG 69 HG2 0.05 0.00 0.02 -0.04 1.67 1.70 2rloA3 ARG 69 HG3 0.05 -0.04 0.03 -0.04 1.67 1.68 2rloA3 ARG 69 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2rloA3 ARG 69 HD3 0.02 0.00 -0.03 -0.04 3.22 3.18 2rloA3 ALA 70 H 0.05 0.15 -0.25 -0.55 8.40 7.80 2rloA3 ALA 70 HA 0.03 0.09 0.25 -0.75 4.34 3.96 2rloA3 ALA 70 HB3 0.03 0.04 0.02 -0.04 1.41 1.47 2rloA3 ILE 71 H 0.06 -0.02 -0.12 -0.55 8.25 7.62 2rloA3 ILE 71 HA 0.04 0.21 0.65 -0.75 4.18 4.33 2rloA3 ILE 71 HB 0.11 -0.19 0.14 -0.04 1.89 1.91 2rloA3 ILE 71 HG12 0.04 0.04 -0.02 -0.04 1.49 1.51 2rloA3 ILE 71 HG13 0.04 0.04 -0.15 -0.04 1.21 1.10 2rloA3 ILE 71 HG23 0.03 0.00 -0.12 -0.04 0.93 0.80 2rloA3 ILE 71 HD13 0.06 -0.00 0.01 -0.04 0.88 0.91 2rloA3 SER 72 H 0.14 0.02 0.01 -0.55 8.46 8.08 2rloA3 SER 72 HA 0.23 -0.01 0.30 -0.75 4.49 4.26 2rloA3 SER 72 HB2 0.08 0.03 -0.35 -0.04 3.95 3.67 2rloA3 SER 72 HB3 0.07 0.01 0.21 -0.04 3.93 4.18 2rloA3 ALA 73 H 0.17 0.04 -0.11 -0.55 8.40 7.96 2rloA3 ALA 73 HA -0.03 0.25 0.60 -0.75 4.34 4.41 2rloA3 ALA 73 HB3 -0.18 -0.00 0.05 -0.04 1.41 1.24 2rloA3 PHE 74 H 0.32 0.06 -0.70 -0.55 8.34 7.46 2rloA3 PHE 74 HA 0.01 0.16 0.86 -0.75 4.62 4.89 2rloA3 PHE 74 HB2 0.02 0.02 0.10 -0.04 3.15 3.24 2rloA3 PHE 74 HB3 0.01 0.02 0.01 -0.04 3.06 3.06 2rloA3 PHE 74 HD2 0.01 -0.05 -0.04 -0.04 7.28 7.16 2rloA3 PHE 74 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 2rloA3 PHE 74 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 2rloA3 GLY 75 H 0.03 0.18 -0.02 -0.55 8.43 8.07 2rloA3 GLY 75 HA2 0.04 -0.02 0.27 -0.51 4.01 3.79 2rloA3 GLY 75 HA3 0.07 0.15 0.57 -0.51 4.01 4.29 2rloA3 PRO 76 HA 0.02 -0.03 0.44 -0.51 4.44 4.36 2rloA3 PRO 76 HB2 0.03 0.13 0.10 -0.04 2.28 2.50 2rloA3 PRO 76 HB3 0.02 -0.04 0.11 -0.04 2.02 2.08 2rloA3 PRO 76 HG2 0.04 0.07 0.15 -0.04 2.03 2.25 2rloA3 PRO 76 HG3 0.03 -0.01 0.10 -0.04 2.03 2.11 2rloA3 PRO 76 HD2 0.05 0.18 0.25 -0.04 3.68 4.12 2rloA3 PRO 76 HD3 0.03 0.04 0.17 -0.04 3.65 3.86 2rloA3 SER 77 H 0.02 0.05 0.23 -0.55 8.46 8.22 2rloA3 SER 77 HA 0.05 0.25 0.40 -0.75 4.49 4.43 2rloA3 SER 77 HB2 0.02 -0.06 0.18 -0.04 3.95 4.05 2rloA3 SER 77 HB3 0.02 -0.28 0.17 -0.04 3.93 3.81 2rloA3 ALA 78 H 0.03 0.22 0.15 -0.55 8.40 8.26 2rloA3 ALA 78 HA 0.02 0.12 0.55 -0.75 4.34 4.28 2rloA3 ALA 78 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2rloA3 SER 79 H 0.02 -0.04 -0.17 -0.55 8.46 7.71 2rloA3 SER 79 HA 0.01 -0.11 0.33 -0.75 4.49 3.97 2rloA3 SER 79 HB2 0.01 0.27 0.14 -0.04 3.95 4.33 2rloA3 SER 79 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 2rloA3 GLY 80 H 0.01 0.01 0.02 -0.55 8.43 7.93 2rloA3 GLY 80 HA2 0.01 -0.04 0.36 -0.51 4.01 3.82 2rloA3 GLY 80 HA3 0.01 0.22 0.68 -0.51 4.01 4.41 2rloA3 SER 81 H 0.01 0.18 0.06 -0.55 8.46 8.16 2rloA3 SER 81 HA 0.01 0.20 0.96 -0.75 4.49 4.90 2rloA3 SER 81 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 2rloA3 SER 81 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 2rloA3 ALA 82 H 0.01 0.20 -0.01 -0.55 8.40 8.05 2rloA3 ALA 82 HA 0.01 0.01 0.39 -0.75 4.34 3.99 2rloA3 ALA 82 HB3 0.01 0.01 -0.05 -0.04 1.41 1.35 2rloA3 GLY 83 H 0.01 0.02 0.15 -0.55 8.43 8.06 2rloA3 GLY 83 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2rloA3 GLY 83 HA3 0.01 0.28 0.89 -0.51 4.01 4.68 2rloA3 GLN 84 H 0.01 -0.13 0.09 -0.55 8.47 7.90 2rloA3 GLN 84 HA 0.01 0.08 0.41 -0.75 4.36 4.11 2rloA3 GLN 84 HB2 0.01 0.21 -0.36 -0.04 2.15 1.97 2rloA3 GLN 84 HB3 0.01 0.00 -0.14 -0.04 2.02 1.85 2rloA3 GLN 84 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.28 2rloA3 GLN 84 HG3 0.01 -0.02 0.13 -0.04 2.39 2.47 2rloA3 GLN 84 HE21 0.00 -0.03 0.03 -0.04 6.97 6.94 2rloA3 GLN 84 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 2rloA3 ALA 85 H 0.01 0.14 0.16 -0.55 8.40 8.16 2rloA3 ALA 85 HA 0.02 0.09 0.43 -0.75 4.34 4.12 2rloA3 ALA 85 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 2rloA3 GLU 86 H 0.03 0.27 0.08 -0.55 8.60 8.43 2rloA3 GLU 86 HA 0.01 0.14 0.72 -0.75 4.29 4.40 2rloA3 GLU 86 HB2 0.02 0.00 -0.17 -0.04 2.09 1.90 2rloA3 GLU 86 HB3 0.03 0.02 0.03 -0.04 1.99 2.04 2rloA3 GLU 86 HG2 0.00 0.01 -0.07 -0.04 2.34 2.25 2rloA3 GLU 86 HG3 0.00 -0.11 -0.02 -0.04 2.34 2.17 2rloA3 GLU 87 H 0.00 0.22 0.11 -0.55 8.60 8.39 2rloA3 GLU 87 HA 0.00 0.10 0.40 -0.75 4.29 4.04 2rloA3 GLU 87 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 2rloA3 GLU 87 HB3 -0.02 0.08 0.12 -0.04 1.99 2.13 2rloA3 GLU 87 HG2 -0.01 -0.13 0.19 -0.04 2.34 2.35 2rloA3 GLU 87 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.28 2rloA3 GLU 88 H -0.03 0.11 -0.07 -0.55 8.60 8.05 2rloA3 GLU 88 HA -0.12 0.03 0.25 -0.75 4.29 3.70 2rloA3 GLU 88 HB2 -0.09 0.14 -0.49 -0.04 2.09 1.61 2rloA3 GLU 88 HB3 -1.30 -0.02 0.18 -0.04 1.99 0.81 2rloA3 GLU 88 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 2rloA3 GLU 88 HG3 -0.04 -0.04 -0.03 -0.04 2.34 2.19 2rloA3 ASN 89 H -0.11 -0.06 -0.57 -0.55 8.53 7.25 2rloA3 ASN 89 HA -0.13 0.08 0.38 -0.75 4.76 4.34 2rloA3 ASN 89 HB2 -0.12 -0.07 0.06 -0.04 2.88 2.71 2rloA3 ASN 89 HB3 -0.23 0.02 -0.07 -0.04 2.79 2.47 2rloA3 ASN 89 HD21 -0.32 -0.02 -0.07 -0.04 7.03 6.58 2rloA3 ASN 89 HD22 -0.17 -0.00 -0.03 -0.04 7.74 7.50 2rloA3 PHE 90 H -0.28 0.18 0.28 -0.55 8.34 7.96 2rloA3 PHE 90 HA 0.01 0.13 0.63 -0.75 4.62 4.63 2rloA3 PHE 90 HB2 0.12 -0.08 0.11 -0.04 3.15 3.24 2rloA3 PHE 90 HB3 0.05 -0.01 0.02 -0.04 3.06 3.08 2rloA3 PHE 90 HD2 0.01 -0.05 -0.07 -0.04 7.28 7.14 2rloA3 PHE 90 HE2 -0.40 -0.12 0.02 -0.04 7.38 6.83 2rloA3 PHE 90 HZ -0.73 -0.07 0.03 -0.04 7.32 6.51 2rloA3 GLU 91 H 0.24 0.26 0.19 -0.55 8.60 8.74 2rloA3 GLU 91 HA 0.26 0.01 1.06 -0.75 4.29 4.86 2rloA3 GLU 91 HB2 0.39 -0.03 0.05 -0.04 2.09 2.46 2rloA3 GLU 91 HB3 0.26 0.12 -0.01 -0.04 1.99 2.33 2rloA3 GLU 91 HG2 -0.84 -0.04 -0.19 -0.04 2.34 1.23 2rloA3 GLU 91 HG3 -0.24 0.08 -0.85 -0.04 2.34 1.29 2rloA3 PHE 92 H 0.36 0.31 0.28 -0.55 8.34 8.74 2rloA3 PHE 92 HA 0.08 0.25 1.06 -0.75 4.62 5.25 2rloA3 PHE 92 HB2 0.08 0.05 0.05 -0.04 3.15 3.29 2rloA3 PHE 92 HB3 0.11 -0.02 -0.06 -0.04 3.06 3.04 2rloA3 PHE 92 HD2 0.14 -0.00 -0.11 -0.04 7.28 7.26 2rloA3 PHE 92 HE2 0.13 -0.04 -0.19 -0.04 7.38 7.25 2rloA3 PHE 92 HZ -0.23 -0.02 -0.15 -0.04 7.32 6.88 2rloA3 LEU 93 H 0.04 0.60 0.38 -0.55 8.37 8.85 2rloA3 LEU 93 HA -0.28 0.21 1.04 -0.75 4.35 4.56 2rloA3 LEU 93 HB2 -0.17 0.05 0.08 -0.04 1.64 1.56 2rloA3 LEU 93 HB3 -0.21 -0.02 -0.18 -0.04 1.64 1.19 2rloA3 LEU 93 HG -1.18 0.01 -0.25 -0.04 1.64 0.18 2rloA3 LEU 93 HD13 -0.40 0.03 -0.17 -0.04 0.93 0.34 2rloA3 LEU 93 HD23 -0.34 -0.01 -0.18 -0.04 0.89 0.33 2rloA3 ILE 94 H -0.25 0.57 0.15 -0.55 8.25 8.17 2rloA3 ILE 94 HA -0.06 0.34 1.04 -0.75 4.18 4.74 2rloA3 ILE 94 HB -0.29 -0.15 0.22 -0.04 1.89 1.63 2rloA3 ILE 94 HG12 -0.28 0.15 -0.04 -0.04 1.49 1.28 2rloA3 ILE 94 HG13 0.11 -0.05 -0.08 -0.04 1.21 1.15 2rloA3 ILE 94 HG23 -0.23 0.02 -0.12 -0.04 0.93 0.56 2rloA3 ILE 94 HD13 0.38 0.00 -0.22 -0.04 0.88 1.00 2rloA3 VAL 95 H -0.10 0.62 0.22 -0.55 8.24 8.44 2rloA3 VAL 95 HA -0.14 0.23 0.91 -0.75 4.13 4.37 2rloA3 VAL 95 HB -0.08 -0.09 0.06 -0.04 2.12 1.97 2rloA3 VAL 95 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.77 2rloA3 VAL 95 HG23 -0.08 -0.02 -0.20 -0.04 0.95 0.61 2rloA3 SER 96 H -0.15 0.74 0.17 -0.55 8.46 8.68 2rloA3 SER 96 HA -0.18 0.22 0.71 -0.75 4.49 4.49 2rloA3 SER 96 HB2 -0.26 0.16 0.08 -0.04 3.95 3.88 2rloA3 SER 96 HB3 -0.11 -0.28 0.07 -0.04 3.93 3.58 2rloA3 SER 97 H -0.09 0.11 0.16 -0.55 8.46 8.09 2rloA3 SER 97 HA -0.05 0.27 0.66 -0.75 4.49 4.62 2rloA3 SER 97 HB2 -0.03 0.02 0.06 -0.04 3.95 3.97 2rloA3 SER 97 HB3 -0.04 0.11 0.13 -0.04 3.93 4.10 2rloA3 THR 98 H -0.05 0.01 -0.08 -0.55 8.28 7.62 2rloA3 THR 98 HA -0.01 0.29 0.79 -0.75 4.39 4.70 2rloA3 THR 98 HB -0.01 0.04 0.07 -0.04 4.32 4.38 2rloA3 THR 98 HG23 -0.01 -0.04 0.04 -0.04 1.22 1.17 2rloA3 GLY 99 H -0.04 0.27 -0.74 -0.55 8.43 7.37 2rloA3 GLY 99 HA2 -0.03 0.08 0.21 -0.51 4.01 3.76 2rloA3 GLY 99 HA3 -0.02 0.14 0.47 -0.51 4.01 4.09 2rloA3 GLN 100 H -0.02 -0.01 -0.84 -0.55 8.47 7.06 2rloA3 GLN 100 HA 0.04 0.05 0.32 -0.75 4.36 4.02 2rloA3 GLN 100 HB2 0.00 -0.07 0.05 -0.04 2.15 2.09 2rloA3 GLN 100 HB3 -0.03 -0.00 -0.03 -0.04 2.02 1.91 2rloA3 GLN 100 HG2 0.30 0.01 -0.05 -0.04 2.40 2.63 2rloA3 GLN 100 HG3 0.15 0.03 0.01 -0.04 2.39 2.54 2rloA3 GLN 100 HE21 0.06 -0.07 0.03 -0.04 6.97 6.95 2rloA3 GLN 100 HE22 0.06 0.04 0.03 -0.04 7.69 7.77 2rloA3 THR 101 H 0.04 0.15 0.18 -0.55 8.28 8.11 2rloA3 THR 101 HA -0.10 0.44 1.10 -0.75 4.39 5.08 2rloA3 THR 101 HB -0.05 -0.04 0.12 -0.04 4.32 4.30 2rloA3 THR 101 HG23 -0.12 -0.03 -0.31 -0.04 1.22 0.72 2rloA3 TRP 102 H -0.11 0.82 0.25 -0.55 7.97 8.39 2rloA3 TRP 102 HA -0.52 0.13 0.72 -0.75 4.62 4.20 2rloA3 TRP 102 HB2 -0.61 -0.02 0.18 -0.04 3.23 2.74 2rloA3 TRP 102 HB3 -1.55 0.02 -0.08 -0.04 3.23 1.58 2rloA3 TRP 102 HD1 -0.21 -0.07 -0.53 -0.04 7.22 6.37 2rloA3 TRP 102 HE1 -0.01 -0.02 -0.16 -0.04 10.20 9.97 2rloA3 TRP 102 HE3 0.23 -0.03 -0.20 -0.04 7.59 7.54 2rloA3 TRP 102 HZ2 0.12 0.01 -0.39 -0.04 7.44 7.14 2rloA3 TRP 102 HZ3 0.32 -0.07 -0.60 -0.04 7.13 6.74 2rloA3 TRP 102 HH2 0.21 0.10 -0.48 -0.04 7.19 6.98 2rloA3 HIS 103 H -0.26 0.26 0.16 -0.55 8.41 8.02 2rloA3 HIS 103 HA -0.37 0.16 0.94 -0.75 4.63 4.61 2rloA3 HIS 103 HB2 -0.20 -0.00 -0.00 -0.04 3.26 3.02 2rloA3 HIS 103 HB3 -0.31 -0.03 0.15 -0.04 3.20 2.97 2rloA3 HIS 103 HD2 -0.10 -0.01 -0.07 -0.04 6.97 6.74 2rloA3 HIS 103 HE1 0.29 -0.06 -0.29 -0.04 7.75 7.65 2rloA3 PHE 104 H -0.19 0.66 0.39 -0.55 8.34 8.65 2rloA3 PHE 104 HA 0.07 0.47 1.08 -0.75 4.62 5.48 2rloA3 PHE 104 HB2 -0.82 -0.02 -0.05 -0.04 3.15 2.23 2rloA3 PHE 104 HB3 -0.20 -0.13 -0.03 -0.04 3.06 2.66 2rloA3 PHE 104 HD2 -0.23 0.12 -0.20 -0.04 7.28 6.93 2rloA3 PHE 104 HE2 -0.24 0.01 -0.19 -0.04 7.38 6.91 2rloA3 PHE 104 HZ -1.50 0.00 -0.19 -0.04 7.32 5.59 2rloA3 GLU 105 H 0.24 0.30 0.25 -0.55 8.60 8.83 2rloA3 GLU 105 HA 0.07 0.15 1.15 -0.75 4.29 4.90 2rloA3 GLU 105 HB2 -1.18 0.01 -0.13 -0.04 2.09 0.75 2rloA3 GLU 105 HB3 -0.25 -0.14 0.14 -0.04 1.99 1.69 2rloA3 GLU 105 HG2 -0.18 0.36 -0.13 -0.04 2.34 2.35 2rloA3 GLU 105 HG3 -0.68 -0.03 -0.21 -0.04 2.34 1.38 2rloA3 ALA 106 H 0.31 0.21 0.11 -0.55 8.40 8.48 2rloA3 ALA 106 HA 0.13 -0.04 0.38 -0.75 4.34 4.05 2rloA3 ALA 106 HB3 0.27 0.00 0.02 -0.04 1.41 1.66 2rloA3 ALA 107 H 0.05 0.16 0.28 -0.55 8.40 8.34 2rloA3 ALA 107 HA -0.02 0.13 0.44 -0.75 4.34 4.14 2rloA3 ALA 107 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 2rloA3 SER 108 H 0.08 0.01 -0.13 -0.55 8.46 7.88 2rloA3 SER 108 HA -0.11 0.30 0.96 -0.75 4.49 4.89 2rloA3 SER 108 HB2 0.08 -0.31 0.06 -0.04 3.95 3.73 2rloA3 SER 108 HB3 -0.01 0.11 0.11 -0.04 3.93 4.10 2rloA3 PHE 109 H -0.09 0.27 0.16 -0.55 8.34 8.13 2rloA3 PHE 109 HA 0.39 0.15 0.41 -0.75 4.62 4.81 2rloA3 PHE 109 HB2 0.12 -0.04 0.15 -0.04 3.15 3.34 2rloA3 PHE 109 HB3 0.42 0.05 0.05 -0.04 3.06 3.54 2rloA3 PHE 109 HD2 -0.11 -0.06 0.02 -0.04 7.28 7.08 2rloA3 PHE 109 HE2 -0.37 -0.02 -0.04 -0.04 7.38 6.92 2rloA3 PHE 109 HZ -0.29 0.34 0.02 -0.04 7.32 7.34 2rloA3 GLU 110 H 0.19 0.08 -0.19 -0.55 8.60 8.14 2rloA3 GLU 110 HA 0.12 0.17 0.51 -0.75 4.29 4.33 2rloA3 GLU 110 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 2rloA3 GLU 110 HB3 0.05 0.05 -0.05 -0.04 1.99 2.01 2rloA3 GLU 110 HG2 0.05 0.06 0.02 -0.04 2.34 2.42 2rloA3 GLU 110 HG3 0.09 0.03 0.01 -0.04 2.34 2.43 2rloA3 GLU 111 H 0.15 0.05 -0.29 -0.55 8.60 7.96 2rloA3 GLU 111 HA 0.14 0.09 0.41 -0.75 4.29 4.17 2rloA3 GLU 111 HB2 0.16 -0.07 0.14 -0.04 2.09 2.28 2rloA3 GLU 111 HB3 0.30 0.00 -0.03 -0.04 1.99 2.22 2rloA3 GLU 111 HG2 0.34 0.02 -0.01 -0.04 2.34 2.65 2rloA3 GLU 111 HG3 0.44 -0.01 0.03 -0.04 2.34 2.76 2rloA3 ARG 112 H 0.23 0.42 -0.36 -0.55 8.46 8.19 2rloA3 ARG 112 HA 0.05 -0.02 0.33 -0.75 4.34 3.95 2rloA3 ARG 112 HB2 0.21 -0.04 -0.02 -0.04 1.90 2.01 2rloA3 ARG 112 HB3 0.37 0.08 0.09 -0.04 1.80 2.30 2rloA3 ARG 112 HG2 0.18 0.02 0.08 -0.04 1.67 1.91 2rloA3 ARG 112 HG3 0.08 -0.05 0.08 -0.04 1.67 1.74 2rloA3 ARG 112 HD2 -0.10 -0.02 -0.41 -0.04 3.22 2.65 2rloA3 ARG 112 HD3 -0.04 -0.06 -0.24 -0.04 3.22 2.84 2rloA3 ASP 113 H 0.05 0.27 -0.34 -0.55 8.40 7.83 2rloA3 ASP 113 HA -0.06 0.09 0.48 -0.75 4.63 4.38 2rloA3 ASP 113 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 2rloA3 ASP 113 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2rloA3 ALA 114 H 0.01 0.41 -0.04 -0.55 8.40 8.23 2rloA3 ALA 114 HA -0.08 0.07 0.37 -0.75 4.34 3.95 2rloA3 ALA 114 HB3 -0.12 0.04 0.11 -0.04 1.41 1.40 2rloA3 TRP 115 H 0.11 0.71 -0.12 -0.55 7.97 8.13 2rloA3 TRP 115 HA -0.05 0.03 0.36 -0.75 4.62 4.20 2rloA3 TRP 115 HB2 -0.42 0.15 0.10 -0.04 3.23 3.01 2rloA3 TRP 115 HB3 -0.36 -0.01 -0.10 -0.04 3.23 2.72 2rloA3 TRP 115 HD1 -0.01 0.09 -0.05 -0.04 7.22 7.21 2rloA3 TRP 115 HE1 -0.02 -0.05 -0.17 -0.04 10.20 9.92 2rloA3 TRP 115 HE3 0.23 -0.02 -0.08 -0.04 7.59 7.68 2rloA3 TRP 115 HZ2 -0.08 -0.16 -0.26 -0.04 7.44 6.91 2rloA3 TRP 115 HZ3 0.20 -0.03 -0.17 -0.04 7.13 7.10 2rloA3 TRP 115 HH2 0.05 -0.13 -0.69 -0.04 7.19 6.38 2rloA3 VAL 116 H -0.21 0.49 -0.20 -0.55 8.24 7.77 2rloA3 VAL 116 HA -0.05 -0.01 0.35 -0.75 4.13 3.67 2rloA3 VAL 116 HB -0.11 0.09 0.17 -0.04 2.12 2.24 2rloA3 VAL 116 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2rloA3 VAL 116 HG23 -0.32 -0.05 0.03 -0.04 0.95 0.58 2rloA3 GLN 117 H -0.05 0.59 -0.42 -0.55 8.47 8.04 2rloA3 GLN 117 HA -0.02 0.04 0.56 -0.75 4.36 4.17 2rloA3 GLN 117 HB2 -0.04 0.06 0.06 -0.04 2.15 2.19 2rloA3 GLN 117 HB3 -0.06 0.08 0.07 -0.04 2.02 2.06 2rloA3 GLN 117 HG2 -0.03 -0.04 0.09 -0.04 2.40 2.38 2rloA3 GLN 117 HG3 -0.03 -0.03 -0.01 -0.04 2.39 2.28 2rloA3 GLN 117 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 2rloA3 GLN 117 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 2rloA3 ALA 118 H -0.05 0.47 -0.13 -0.55 8.40 8.14 2rloA3 ALA 118 HA -0.07 0.05 0.49 -0.75 4.34 4.05 2rloA3 ALA 118 HB3 -0.18 0.01 0.04 -0.04 1.41 1.24 2rloA3 ILE 119 H 0.08 0.75 -0.04 -0.55 8.25 8.50 2rloA3 ILE 119 HA 0.09 0.03 0.40 -0.75 4.18 3.94 2rloA3 ILE 119 HB 0.16 0.08 0.07 -0.04 1.89 2.16 2rloA3 ILE 119 HG12 0.30 -0.01 -0.09 -0.04 1.49 1.65 2rloA3 ILE 119 HG13 0.26 -0.05 -0.06 -0.04 1.21 1.31 2rloA3 ILE 119 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 2rloA3 ILE 119 HD13 0.59 -0.03 -0.13 -0.04 0.88 1.28 2rloA3 GLU 120 H 0.03 0.44 -0.19 -0.55 8.60 8.34 2rloA3 GLU 120 HA 0.01 0.07 0.39 -0.75 4.29 4.00 2rloA3 GLU 120 HB2 0.00 0.26 0.23 -0.04 2.09 2.54 2rloA3 GLU 120 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 2rloA3 GLU 120 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2rloA3 GLU 120 HG3 0.02 -0.04 0.02 -0.04 2.34 2.29 2rloA3 SER 121 H -0.00 0.34 -0.53 -0.55 8.46 7.71 2rloA3 SER 121 HA -0.01 0.01 0.48 -0.75 4.49 4.21 2rloA3 SER 121 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 2rloA3 SER 121 HB3 -0.02 0.05 0.28 -0.04 3.93 4.20 2rloA3 GLN 122 H 0.01 0.56 -0.14 -0.55 8.47 8.35 2rloA3 GLN 122 HA 0.01 0.02 0.46 -0.75 4.36 4.10 2rloA3 GLN 122 HB2 0.03 0.13 0.19 -0.04 2.15 2.45 2rloA3 GLN 122 HB3 0.04 -0.12 0.07 -0.04 2.02 1.96 2rloA3 GLN 122 HG2 0.01 0.22 0.09 -0.04 2.40 2.69 2rloA3 GLN 122 HG3 0.05 -0.05 0.05 -0.04 2.39 2.40 2rloA3 GLN 122 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 2rloA3 GLN 122 HE22 0.00 0.02 0.07 -0.04 7.69 7.74 2rloA3 ILE 123 H 0.01 0.33 -0.36 -0.55 8.25 7.67 2rloA3 ILE 123 HA -0.00 0.43 0.67 -0.75 4.18 4.53 2rloA3 ILE 123 HB -0.01 0.04 0.14 -0.04 1.89 2.02 2rloA3 ILE 123 HG12 -0.03 -0.19 -0.13 -0.04 1.49 1.10 2rloA3 ILE 123 HG13 -0.01 0.10 0.08 -0.04 1.21 1.34 2rloA3 ILE 123 HG23 -0.02 0.07 0.01 -0.04 0.93 0.95 2rloA3 ILE 123 HD13 -0.01 -0.08 -0.38 -0.04 0.88 0.37 2rloA3 LEU 124 H -0.00 0.45 -0.14 -0.55 8.37 8.13 2rloA3 LEU 124 HA -0.00 0.02 0.49 -0.75 4.35 4.11 2rloA3 LEU 124 HB2 -0.00 0.13 0.26 -0.04 1.64 1.99 2rloA3 LEU 124 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 2rloA3 LEU 124 HG -0.01 -0.03 0.07 -0.04 1.64 1.63 2rloA3 LEU 124 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2rloA3 LEU 124 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 2rloA3 ALA 125 H 0.00 0.42 -0.22 -0.55 8.40 8.06 2rloA3 ALA 125 HA 0.00 0.02 0.53 -0.75 4.34 4.14 2rloA3 ALA 125 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 2rloA3 SER 126 H 0.01 0.29 -0.25 -0.55 8.46 7.96 2rloA3 SER 126 HA 0.02 0.07 0.57 -0.75 4.49 4.39 2rloA3 SER 126 HB2 0.01 0.25 0.32 -0.04 3.95 4.49 2rloA3 SER 126 HB3 0.02 -0.13 0.04 -0.04 3.93 3.82 2rloA3 LEU 127 H 0.00 0.53 -0.06 -0.55 8.37 8.30 2rloA3 LEU 127 HA 0.00 -0.02 0.43 -0.75 4.35 4.00 2rloA3 LEU 127 HB2 -0.00 0.29 0.26 -0.04 1.64 2.14 2rloA3 LEU 127 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.51 2rloA3 LEU 127 HG -0.01 -0.09 0.04 -0.04 1.64 1.55 2rloA3 LEU 127 HD13 -0.00 -0.03 0.06 -0.04 0.93 0.91 2rloA3 LEU 127 HD23 -0.01 -0.02 0.10 -0.04 0.89 0.92 2rloA3 GLN 128 H 0.00 0.20 -0.58 -0.55 8.47 7.55 2rloA3 GLN 128 HA 0.00 0.04 0.29 -0.75 4.36 3.94 2rloA3 GLN 128 HB2 0.00 0.13 0.06 -0.04 2.15 2.30 2rloA3 GLN 128 HB3 0.00 -0.09 0.06 -0.04 2.02 1.95 2rloA3 GLN 128 HG2 -0.00 0.01 0.04 -0.04 2.40 2.41 2rloA3 GLN 128 HG3 0.00 0.04 0.11 -0.04 2.39 2.50 2rloA3 GLN 128 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 2rloA3 GLN 128 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.59