============================================================================= 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 -18.281 5.830 6.919 -99.200 -91.000 TRP 22 1.040 -12.935 8.227 -7.432 -99.200 -91.000 TRP6 22 1.020 -11.818 6.160 -7.223 -99.200 -91.000 TYR 26 0.840 -19.892 0.193 6.356 -99.200 -91.000 PHE 34 1.000 -17.191 -13.916 1.309 -99.200 -91.000 TYR 37 0.840 -19.132 -2.598 -3.532 -99.200 -91.000 HIS 38 0.900 -22.156 -3.672 3.019 -99.200 -91.000 TYR 44 0.840 -22.283 -1.573 9.174 -99.200 -91.000 HIS 46 0.900 -30.720 0.821 7.784 -99.200 -91.000 HIS 49 0.900 -27.674 -4.859 -4.599 -99.200 -91.000 PHE 74 1.000 4.903 7.744 11.377 -99.200 -91.000 PHE 90 1.000 -1.519 6.766 0.199 -99.200 -91.000 PHE 92 1.000 -8.248 -0.676 -1.719 -99.200 -91.000 TRP 102 1.040 -16.169 -5.649 -5.576 -99.200 -91.000 TRP6 102 1.020 -16.704 -6.289 -3.372 -99.200 -91.000 HIS 103 0.900 -10.098 2.068 -8.467 -99.200 -91.000 PHE 104 1.000 -14.323 -1.019 -2.946 -99.200 -91.000 PHE 109 1.000 -2.645 10.410 2.352 -99.200 -91.000 TRP 115 1.040 -9.780 -0.425 3.799 -99.200 -91.000 TRP6 115 1.020 -11.511 -2.010 3.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rloA4 ARG 1 HA 0.00 -0.06 0.14 -0.75 4.34 3.66 2rloA4 ARG 1 HB2 0.01 -0.14 0.11 -0.04 1.90 1.85 2rloA4 ARG 1 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 2rloA4 ARG 1 HG2 0.01 0.06 -0.21 -0.04 1.67 1.49 2rloA4 ARG 1 HG3 0.02 0.01 -0.02 -0.04 1.67 1.63 2rloA4 ARG 1 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2rloA4 ARG 1 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2rloA4 ALA 2 H 0.01 0.02 0.06 -0.55 8.40 7.95 2rloA4 ALA 2 HA 0.01 0.20 0.56 -0.75 4.34 4.35 2rloA4 ALA 2 HB3 0.02 -0.05 -0.00 -0.04 1.41 1.35 2rloA4 ILE 3 H 0.01 0.10 0.16 -0.55 8.25 7.96 2rloA4 ILE 3 HA 0.00 0.27 0.93 -0.75 4.18 4.64 2rloA4 ILE 3 HB -0.02 -0.04 0.05 -0.04 1.89 1.84 2rloA4 ILE 3 HG12 -0.00 -0.05 -0.22 -0.04 1.49 1.17 2rloA4 ILE 3 HG13 -0.01 0.00 -0.06 -0.04 1.21 1.10 2rloA4 ILE 3 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.88 2rloA4 ILE 3 HD13 -0.00 0.06 -0.15 -0.04 0.88 0.74 2rloA4 PRO 4 HA -0.02 -0.01 0.48 -0.51 4.44 4.39 2rloA4 PRO 4 HB2 -0.06 0.02 0.03 -0.04 2.28 2.23 2rloA4 PRO 4 HB3 -0.03 -0.01 0.00 -0.04 2.02 1.94 2rloA4 PRO 4 HG2 0.00 0.05 0.06 -0.04 2.03 2.11 2rloA4 PRO 4 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 2rloA4 PRO 4 HD2 -0.01 0.13 0.19 -0.04 3.68 3.94 2rloA4 PRO 4 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 2rloA4 ILE 5 H -0.11 0.90 0.52 -0.55 8.25 9.01 2rloA4 ILE 5 HA -0.15 0.16 0.68 -0.75 4.18 4.12 2rloA4 ILE 5 HB -0.19 -0.05 -0.11 -0.04 1.89 1.50 2rloA4 ILE 5 HG12 -0.05 -0.12 -0.33 -0.04 1.49 0.95 2rloA4 ILE 5 HG13 -0.04 0.06 -0.25 -0.04 1.21 0.93 2rloA4 ILE 5 HG23 -0.16 -0.00 0.04 -0.04 0.93 0.76 2rloA4 ILE 5 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.72 2rloA4 LYS 6 H -0.34 0.25 0.00 -0.55 8.42 7.78 2rloA4 LYS 6 HA -0.49 0.04 0.34 -0.75 4.32 3.46 2rloA4 LYS 6 HB2 -1.19 0.07 -0.44 -0.04 1.87 0.27 2rloA4 LYS 6 HB3 -3.48 -0.09 -0.01 -0.04 1.79 -1.83 2rloA4 LYS 6 HG2 -1.26 -0.07 -0.08 -0.04 1.46 0.01 2rloA4 LYS 6 HG3 -0.87 -0.09 -0.02 -0.04 1.46 0.44 2rloA4 LYS 6 HD2 -0.41 0.09 0.20 -0.04 1.69 1.53 2rloA4 LYS 6 HD3 -0.40 0.04 0.08 -0.04 1.68 1.36 2rloA4 LYS 6 HE2 -0.19 -0.02 0.03 -0.04 2.99 2.76 2rloA4 LYS 6 HE3 -0.20 -0.11 0.01 -0.04 2.99 2.65 2rloA4 GLN 7 H -0.21 0.24 0.06 -0.55 8.47 8.01 2rloA4 GLN 7 HA 0.13 0.36 1.27 -0.75 4.36 5.37 2rloA4 GLN 7 HB2 -0.13 0.06 0.05 -0.04 2.15 2.08 2rloA4 GLN 7 HB3 -0.04 -0.06 -0.06 -0.04 2.02 1.82 2rloA4 GLN 7 HG2 -0.11 -0.05 0.19 -0.04 2.40 2.39 2rloA4 GLN 7 HG3 -0.10 0.02 0.07 -0.04 2.39 2.34 2rloA4 GLN 7 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 2rloA4 GLN 7 HE22 0.05 0.04 -0.03 -0.04 7.69 7.70 2rloA4 SER 8 H 0.17 0.62 0.30 -0.55 8.46 9.00 2rloA4 SER 8 HA -0.51 0.10 0.53 -0.75 4.49 3.85 2rloA4 SER 8 HB2 0.15 -0.07 -0.22 -0.04 3.95 3.77 2rloA4 SER 8 HB3 -0.13 -0.02 0.15 -0.04 3.93 3.89 2rloA4 PHE 9 H -0.56 0.11 0.20 -0.55 8.34 7.54 2rloA4 PHE 9 HA -0.08 0.23 0.87 -0.75 4.62 4.88 2rloA4 PHE 9 HB2 0.00 -0.05 0.14 -0.04 3.15 3.20 2rloA4 PHE 9 HB3 0.02 0.13 0.14 -0.04 3.06 3.31 2rloA4 PHE 9 HD2 0.11 0.04 0.00 -0.04 7.28 7.39 2rloA4 PHE 9 HE2 0.20 0.00 -0.00 -0.04 7.38 7.54 2rloA4 PHE 9 HZ 0.10 0.02 0.01 -0.04 7.32 7.41 2rloA4 LEU 10 H -0.01 0.38 -0.00 -0.55 8.37 8.19 2rloA4 LEU 10 HA -0.07 0.19 0.79 -0.75 4.35 4.51 2rloA4 LEU 10 HB2 -0.54 -0.03 -0.15 -0.04 1.64 0.87 2rloA4 LEU 10 HB3 -0.33 0.05 -0.20 -0.04 1.64 1.12 2rloA4 LEU 10 HG -0.30 -0.04 -0.18 -0.04 1.64 1.08 2rloA4 LEU 10 HD13 -0.79 -0.02 -0.39 -0.04 0.93 -0.32 2rloA4 LEU 10 HD23 -0.65 0.00 -0.19 -0.04 0.89 0.01 2rloA4 LEU 11 H 0.03 0.40 0.08 -0.55 8.37 8.33 2rloA4 LEU 11 HA 0.14 0.39 0.77 -0.75 4.35 4.89 2rloA4 LEU 11 HB2 -0.01 0.29 0.19 -0.04 1.64 2.07 2rloA4 LEU 11 HB3 0.27 -0.08 -0.05 -0.04 1.64 1.73 2rloA4 LEU 11 HG 0.25 -0.06 -0.39 -0.04 1.64 1.40 2rloA4 LEU 11 HD13 0.06 0.02 -0.29 -0.04 0.93 0.69 2rloA4 LEU 11 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.72 2rloA4 LYS 12 H 0.19 0.46 0.29 -0.55 8.42 8.80 2rloA4 LYS 12 HA 0.14 0.30 1.08 -0.75 4.32 5.08 2rloA4 LYS 12 HB2 0.07 -0.05 -0.09 -0.04 1.87 1.76 2rloA4 LYS 12 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 2rloA4 LYS 12 HG2 0.11 0.19 0.06 -0.04 1.46 1.79 2rloA4 LYS 12 HG3 -0.09 -0.08 -0.06 -0.04 1.46 1.19 2rloA4 LYS 12 HD2 -0.17 -0.06 0.00 -0.04 1.69 1.42 2rloA4 LYS 12 HD3 -0.20 0.29 -0.17 -0.04 1.68 1.56 2rloA4 LYS 12 HE2 -0.35 -0.12 0.23 -0.04 2.99 2.71 2rloA4 LYS 12 HE3 -0.30 -0.18 0.18 -0.04 2.99 2.65 2rloA4 ARG 13 H -0.81 0.23 0.10 -0.55 8.46 7.43 2rloA4 ARG 13 HA -1.18 -0.09 0.16 -0.75 4.34 2.47 2rloA4 ARG 13 HB2 -0.55 0.06 -0.04 -0.04 1.90 1.32 2rloA4 ARG 13 HB3 -0.68 -0.03 -0.06 -0.04 1.80 0.99 2rloA4 ARG 13 HG2 -2.94 -0.04 -0.06 -0.04 1.67 -1.42 2rloA4 ARG 13 HG3 -1.59 0.06 0.01 -0.04 1.67 0.10 2rloA4 ARG 13 HD2 -0.25 0.01 -0.06 -0.04 3.22 2.88 2rloA4 ARG 13 HD3 -0.42 0.03 -0.08 -0.04 3.22 2.71 2rloA4 SER 14 H -0.36 -0.07 0.15 -0.55 8.46 7.63 2rloA4 SER 14 HA -0.13 0.16 0.75 -0.75 4.49 4.52 2rloA4 SER 14 HB2 -0.12 -0.02 0.33 -0.04 3.95 4.10 2rloA4 SER 14 HB3 -0.08 -0.09 0.07 -0.04 3.93 3.79 2rloA4 GLY 15 H -0.15 0.07 0.01 -0.55 8.43 7.81 2rloA4 GLY 15 HA2 -0.11 0.13 0.40 -0.51 4.01 3.92 2rloA4 GLY 15 HA3 -0.08 0.03 0.32 -0.51 4.01 3.77 2rloA4 ASN 16 H -0.06 0.13 0.08 -0.55 8.53 8.14 2rloA4 ASN 16 HA -0.04 0.01 0.37 -0.75 4.76 4.35 2rloA4 ASN 16 HB2 -0.04 0.04 0.14 -0.04 2.88 2.98 2rloA4 ASN 16 HB3 -0.03 0.06 -0.08 -0.04 2.79 2.70 2rloA4 ASN 16 HD21 -0.01 -0.18 -0.07 -0.04 7.03 6.72 2rloA4 ASN 16 HD22 -0.01 0.07 -0.00 -0.04 7.74 7.75 2rloA4 SER 17 H -0.03 0.10 0.17 -0.55 8.46 8.15 2rloA4 SER 17 HA -0.05 0.16 0.48 -0.75 4.49 4.33 2rloA4 SER 17 HB2 -0.02 -0.07 0.17 -0.04 3.95 3.99 2rloA4 SER 17 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 2rloA4 LEU 18 H -0.01 0.05 0.04 -0.55 8.37 7.91 2rloA4 LEU 18 HA 0.01 0.10 0.36 -0.75 4.35 4.06 2rloA4 LEU 18 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.59 2rloA4 LEU 18 HB3 0.01 0.06 0.04 -0.04 1.64 1.70 2rloA4 LEU 18 HG 0.00 0.00 0.06 -0.04 1.64 1.66 2rloA4 LEU 18 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 2rloA4 LEU 18 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2rloA4 ASN 19 H -0.01 -0.06 -0.67 -0.55 8.53 7.24 2rloA4 ASN 19 HA 0.02 0.23 0.87 -0.75 4.76 5.12 2rloA4 ASN 19 HB2 -0.00 -0.12 0.03 -0.04 2.88 2.75 2rloA4 ASN 19 HB3 0.01 0.05 0.09 -0.04 2.79 2.90 2rloA4 ASN 19 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.90 2rloA4 ASN 19 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2rloA4 LYS 20 H 0.05 0.22 -0.20 -0.55 8.42 7.94 2rloA4 LYS 20 HA -0.09 0.13 0.37 -0.75 4.32 3.99 2rloA4 LYS 20 HB2 0.17 0.05 0.09 -0.04 1.87 2.14 2rloA4 LYS 20 HB3 0.37 -0.07 -0.09 -0.04 1.79 1.96 2rloA4 LYS 20 HG2 0.01 0.16 0.07 -0.04 1.46 1.66 2rloA4 LYS 20 HG3 0.25 -0.02 -0.01 -0.04 1.46 1.64 2rloA4 LYS 20 HD2 -0.77 -0.01 -0.04 -0.04 1.69 0.83 2rloA4 LYS 20 HD3 -0.59 -0.27 0.04 -0.04 1.68 0.81 2rloA4 LYS 20 HE2 -0.13 0.18 0.01 -0.04 2.99 3.00 2rloA4 LYS 20 HE3 -0.29 -0.01 -0.14 -0.04 2.99 2.51 2rloA4 GLU 21 H -0.23 0.00 0.06 -0.55 8.60 7.89 2rloA4 GLU 21 HA 0.16 0.11 0.59 -0.75 4.29 4.39 2rloA4 GLU 21 HB2 0.01 0.20 -0.17 -0.04 2.09 2.08 2rloA4 GLU 21 HB3 -0.04 -0.13 0.17 -0.04 1.99 1.95 2rloA4 GLU 21 HG2 0.04 0.03 -0.20 -0.04 2.34 2.17 2rloA4 GLU 21 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 2rloA4 TRP 22 H 0.58 0.16 0.02 -0.55 7.97 8.19 2rloA4 TRP 22 HA -0.05 0.36 0.43 -0.75 4.62 4.61 2rloA4 TRP 22 HB2 -0.03 0.03 -0.03 -0.04 3.23 3.16 2rloA4 TRP 22 HB3 -0.05 -0.08 -0.25 -0.04 3.23 2.81 2rloA4 TRP 22 HD1 -0.04 -0.01 -0.10 -0.04 7.22 7.03 2rloA4 TRP 22 HE1 -0.05 0.04 -0.11 -0.04 10.20 10.04 2rloA4 TRP 22 HE3 -0.13 0.09 -0.72 -0.04 7.59 6.79 2rloA4 TRP 22 HZ2 -0.15 0.03 -0.09 -0.04 7.44 7.20 2rloA4 TRP 22 HZ3 -0.49 0.00 -0.59 -0.04 7.13 6.01 2rloA4 TRP 22 HH2 -1.26 0.03 -0.20 -0.04 7.19 5.72 2rloA4 LYS 23 H 0.09 0.54 0.29 -0.55 8.42 8.79 2rloA4 LYS 23 HA 0.07 0.16 0.90 -0.75 4.32 4.70 2rloA4 LYS 23 HB2 0.02 0.09 0.12 -0.04 1.87 2.06 2rloA4 LYS 23 HB3 0.02 0.04 0.09 -0.04 1.79 1.90 2rloA4 LYS 23 HG2 0.03 0.02 -0.17 -0.04 1.46 1.29 2rloA4 LYS 23 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.43 2rloA4 LYS 23 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 2rloA4 LYS 23 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2rloA4 LYS 23 HE2 -0.01 0.03 0.01 -0.04 2.99 2.99 2rloA4 LYS 23 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2rloA4 LYS 24 H 0.02 0.10 0.17 -0.55 8.42 8.17 2rloA4 LYS 24 HA 0.04 0.03 0.46 -0.75 4.32 4.09 2rloA4 LYS 24 HB2 -0.03 -0.03 0.23 -0.04 1.87 2.01 2rloA4 LYS 24 HB3 -0.08 -0.02 0.07 -0.04 1.79 1.72 2rloA4 LYS 24 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 2rloA4 LYS 24 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.39 2rloA4 LYS 24 HD2 -0.13 0.04 0.01 -0.04 1.69 1.57 2rloA4 LYS 24 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 2rloA4 LYS 24 HE2 -0.12 -0.00 0.02 -0.04 2.99 2.85 2rloA4 LYS 24 HE3 -0.41 -0.04 0.02 -0.04 2.99 2.52 2rloA4 LYS 25 H 0.04 0.41 0.39 -0.55 8.42 8.71 2rloA4 LYS 25 HA 0.07 0.33 0.86 -0.75 4.32 4.83 2rloA4 LYS 25 HB2 0.00 0.11 0.05 -0.04 1.87 2.00 2rloA4 LYS 25 HB3 -0.13 -0.17 -0.06 -0.04 1.79 1.39 2rloA4 LYS 25 HG2 0.13 -0.08 -0.13 -0.04 1.46 1.34 2rloA4 LYS 25 HG3 0.14 0.18 0.08 -0.04 1.46 1.81 2rloA4 LYS 25 HD2 0.05 -0.00 -0.10 -0.04 1.69 1.60 2rloA4 LYS 25 HD3 0.11 -0.03 -0.07 -0.04 1.68 1.64 2rloA4 LYS 25 HE2 0.06 -0.08 0.02 -0.04 2.99 2.95 2rloA4 LYS 25 HE3 0.07 0.11 0.18 -0.04 2.99 3.31 2rloA4 TYR 26 H 0.18 0.55 0.15 -0.55 8.29 8.62 2rloA4 TYR 26 HA 0.15 0.16 0.94 -0.75 4.56 5.06 2rloA4 TYR 26 HB2 0.13 -0.11 -0.39 -0.04 3.06 2.65 2rloA4 TYR 26 HB3 0.12 -0.01 -0.01 -0.04 2.98 3.05 2rloA4 TYR 26 HD2 0.28 -0.05 -0.21 -0.04 7.15 7.13 2rloA4 TYR 26 HE2 -0.23 0.02 -0.14 -0.04 6.85 6.45 2rloA4 VAL 27 H -0.28 0.65 0.32 -0.55 8.24 8.39 2rloA4 VAL 27 HA 0.15 0.30 1.21 -0.75 4.13 5.03 2rloA4 VAL 27 HB -0.84 -0.06 -0.06 -0.04 2.12 1.12 2rloA4 VAL 27 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.93 2rloA4 VAL 27 HG23 -0.94 -0.03 -0.21 -0.04 0.95 -0.27 2rloA4 THR 28 H 0.41 0.81 0.31 -0.55 8.28 9.26 2rloA4 THR 28 HA 0.31 0.21 1.11 -0.75 4.39 5.27 2rloA4 THR 28 HB 0.33 -0.01 0.08 -0.04 4.32 4.68 2rloA4 THR 28 HG23 0.13 -0.00 -0.20 -0.04 1.22 1.11 2rloA4 LEU 29 H -0.14 0.99 0.30 -0.55 8.37 8.97 2rloA4 LEU 29 HA 0.24 0.14 0.85 -0.75 4.35 4.83 2rloA4 LEU 29 HB2 -0.78 0.07 0.13 -0.04 1.64 1.02 2rloA4 LEU 29 HB3 -0.29 -0.10 0.02 -0.04 1.64 1.22 2rloA4 LEU 29 HG 0.11 -0.03 -0.15 -0.04 1.64 1.53 2rloA4 LEU 29 HD13 0.09 0.04 -0.20 -0.04 0.93 0.82 2rloA4 LEU 29 HD23 0.64 -0.01 -0.08 -0.04 0.89 1.39 2rloA4 SER 30 H 0.15 0.56 0.35 -0.55 8.46 8.97 2rloA4 SER 30 HA 0.03 0.08 0.90 -0.75 4.49 4.74 2rloA4 SER 30 HB2 0.12 0.07 -0.07 -0.04 3.95 4.02 2rloA4 SER 30 HB3 0.17 0.15 0.10 -0.04 3.93 4.30 2rloA4 SER 31 H 0.02 0.30 0.12 -0.55 8.46 8.35 2rloA4 SER 31 HA 0.01 0.16 0.56 -0.75 4.49 4.47 2rloA4 SER 31 HB2 -0.01 0.32 0.25 -0.04 3.95 4.48 2rloA4 SER 31 HB3 0.01 -0.20 0.17 -0.04 3.93 3.87 2rloA4 ASN 32 H 0.07 -0.02 -0.60 -0.55 8.53 7.43 2rloA4 ASN 32 HA 0.02 0.24 0.59 -0.75 4.76 4.86 2rloA4 ASN 32 HB2 0.03 -0.09 0.01 -0.04 2.88 2.79 2rloA4 ASN 32 HB3 0.03 0.01 0.01 -0.04 2.79 2.79 2rloA4 ASN 32 HD21 -0.16 -0.02 0.02 -0.04 7.03 6.83 2rloA4 ASN 32 HD22 -0.09 0.02 -0.00 -0.04 7.74 7.63 2rloA4 GLY 33 H 0.07 0.18 -0.75 -0.55 8.43 7.39 2rloA4 GLY 33 HA2 0.09 0.06 0.26 -0.51 4.01 3.91 2rloA4 GLY 33 HA3 0.10 0.10 0.32 -0.51 4.01 4.02 2rloA4 PHE 34 H 0.22 0.15 -0.27 -0.55 8.34 7.88 2rloA4 PHE 34 HA 0.04 0.13 0.83 -0.75 4.62 4.87 2rloA4 PHE 34 HB2 0.06 0.07 -0.29 -0.04 3.15 2.96 2rloA4 PHE 34 HB3 0.11 -0.04 -0.15 -0.04 3.06 2.93 2rloA4 PHE 34 HD2 0.07 0.14 -0.06 -0.04 7.28 7.39 2rloA4 PHE 34 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 2rloA4 PHE 34 HZ 0.05 0.00 -0.08 -0.04 7.32 7.25 2rloA4 LEU 35 H -0.22 0.51 0.15 -0.55 8.37 8.27 2rloA4 LEU 35 HA 0.28 0.14 0.99 -0.75 4.35 5.01 2rloA4 LEU 35 HB2 0.18 0.00 -0.03 -0.04 1.64 1.75 2rloA4 LEU 35 HB3 -0.14 0.14 0.12 -0.04 1.64 1.71 2rloA4 LEU 35 HG 0.23 -0.07 -0.27 -0.04 1.64 1.49 2rloA4 LEU 35 HD13 0.68 0.00 -0.22 -0.04 0.93 1.35 2rloA4 LEU 35 HD23 0.23 0.00 -0.12 -0.04 0.89 0.96 2rloA4 LEU 36 H 0.40 0.48 0.24 -0.55 8.37 8.94 2rloA4 LEU 36 HA 0.46 0.38 1.16 -0.75 4.35 5.60 2rloA4 LEU 36 HB2 0.39 -0.09 0.07 -0.04 1.64 1.97 2rloA4 LEU 36 HB3 0.19 0.09 0.02 -0.04 1.64 1.90 2rloA4 LEU 36 HG 0.32 -0.13 -0.43 -0.04 1.64 1.36 2rloA4 LEU 36 HD13 0.31 0.03 0.01 -0.04 0.93 1.24 2rloA4 LEU 36 HD23 0.33 0.00 -0.14 -0.04 0.89 1.05 2rloA4 TYR 37 H -0.06 0.76 0.25 -0.55 8.29 8.69 2rloA4 TYR 37 HA 0.06 0.28 0.97 -0.75 4.56 5.11 2rloA4 TYR 37 HB2 -0.47 -0.01 -0.05 -0.04 3.06 2.48 2rloA4 TYR 37 HB3 -0.21 -0.04 -0.34 -0.04 2.98 2.34 2rloA4 TYR 37 HD2 -2.03 0.03 -0.23 -0.04 7.15 4.88 2rloA4 TYR 37 HE2 -0.82 0.01 -0.15 -0.04 6.85 5.86 2rloA4 HIS 38 H 0.39 0.83 0.39 -0.55 8.41 9.47 2rloA4 HIS 38 HA -0.33 0.18 1.05 -0.75 4.63 4.78 2rloA4 HIS 38 HB2 0.08 0.04 0.09 -0.04 3.26 3.43 2rloA4 HIS 38 HB3 -0.01 0.03 0.16 -0.04 3.20 3.34 2rloA4 HIS 38 HD2 0.07 0.05 -0.18 -0.04 6.97 6.86 2rloA4 HIS 38 HE1 0.34 0.01 -0.20 -0.04 7.75 7.87 2rloA4 PRO 39 HA 0.03 0.11 0.40 -0.51 4.44 4.48 2rloA4 PRO 39 HB2 0.02 -0.05 0.03 -0.04 2.28 2.24 2rloA4 PRO 39 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2rloA4 PRO 39 HG2 0.03 0.05 0.10 -0.04 2.03 2.17 2rloA4 PRO 39 HG3 -0.08 0.08 0.12 -0.04 2.03 2.10 2rloA4 PRO 39 HD2 0.05 0.10 0.31 -0.04 3.68 4.10 2rloA4 PRO 39 HD3 -0.20 0.16 0.31 -0.04 3.65 3.88 2rloA4 SER 40 H 0.08 0.11 -0.31 -0.55 8.46 7.79 2rloA4 SER 40 HA 0.07 0.22 0.30 -0.75 4.49 4.32 2rloA4 SER 40 HB2 -0.00 0.19 -0.38 -0.04 3.95 3.72 2rloA4 SER 40 HB3 -0.02 -0.22 -0.03 -0.04 3.93 3.62 2rloA4 ILE 41 H -0.04 0.27 0.10 -0.55 8.25 8.03 2rloA4 ILE 41 HA -0.31 0.13 0.45 -0.75 4.18 3.69 2rloA4 ILE 41 HB -0.02 0.01 0.14 -0.04 1.89 1.97 2rloA4 ILE 41 HG12 0.19 0.07 0.02 -0.04 1.49 1.73 2rloA4 ILE 41 HG13 0.37 0.02 -0.01 -0.04 1.21 1.55 2rloA4 ILE 41 HG23 0.13 0.02 -0.09 -0.04 0.93 0.94 2rloA4 ILE 41 HD13 -0.49 0.02 0.01 -0.04 0.88 0.38 2rloA4 ASN 42 H -0.02 0.15 -0.07 -0.55 8.53 8.05 2rloA4 ASN 42 HA 0.21 0.09 0.33 -0.75 4.76 4.64 2rloA4 ASN 42 HB2 -0.09 0.02 -0.06 -0.04 2.88 2.72 2rloA4 ASN 42 HB3 -0.31 0.08 0.04 -0.04 2.79 2.56 2rloA4 ASN 42 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 2rloA4 ASN 42 HD22 -0.05 0.05 0.02 -0.04 7.74 7.72 2rloA4 ASP 43 H -0.01 0.07 -0.79 -0.55 8.40 7.12 2rloA4 ASP 43 HA 0.04 0.10 0.54 -0.75 4.63 4.55 2rloA4 ASP 43 HB2 0.10 0.11 0.15 -0.04 2.71 3.03 2rloA4 ASP 43 HB3 0.15 0.20 0.22 -0.04 2.70 3.23 2rloA4 TYR 44 H -0.17 0.26 -0.03 -0.55 8.29 7.79 2rloA4 TYR 44 HA -0.70 0.08 0.45 -0.75 4.56 3.63 2rloA4 TYR 44 HB2 -1.09 -0.01 0.01 -0.04 3.06 1.94 2rloA4 TYR 44 HB3 -1.16 -0.03 0.21 -0.04 2.98 1.96 2rloA4 TYR 44 HD2 -0.27 -0.03 -0.03 -0.04 7.15 6.78 2rloA4 TYR 44 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.77 2rloA4 ILE 45 H -0.24 0.64 0.04 -0.55 8.25 8.14 2rloA4 ILE 45 HA -0.80 0.06 0.35 -0.75 4.18 3.03 2rloA4 ILE 45 HB -0.05 -0.05 0.07 -0.04 1.89 1.81 2rloA4 ILE 45 HG12 -0.19 0.04 -0.01 -0.04 1.49 1.28 2rloA4 ILE 45 HG13 -0.09 -0.04 -0.00 -0.04 1.21 1.04 2rloA4 ILE 45 HG23 -0.65 0.01 -0.18 -0.04 0.93 0.07 2rloA4 ILE 45 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.79 2rloA4 HIS 46 H 0.09 0.23 -0.12 -0.55 8.41 8.07 2rloA4 HIS 46 HA -0.09 0.06 0.44 -0.75 4.63 4.29 2rloA4 HIS 46 HB2 -0.05 0.13 0.04 -0.04 3.26 3.34 2rloA4 HIS 46 HB3 -0.05 -0.04 0.03 -0.04 3.20 3.11 2rloA4 HIS 46 HD2 -0.04 0.01 -0.00 -0.04 6.97 6.90 2rloA4 HIS 46 HE1 -0.04 -0.06 -0.01 -0.04 7.75 7.60 2rloA4 SER 47 H -0.02 0.03 -0.70 -0.55 8.46 7.22 2rloA4 SER 47 HA 0.07 0.10 0.34 -0.75 4.49 4.26 2rloA4 SER 47 HB2 0.02 0.09 0.42 -0.04 3.95 4.44 2rloA4 SER 47 HB3 0.05 -0.10 0.05 -0.04 3.93 3.90 2rloA4 THR 48 H 0.11 0.38 0.23 -0.55 8.28 8.45 2rloA4 THR 48 HA 0.04 0.22 0.95 -0.75 4.39 4.84 2rloA4 THR 48 HB 0.01 0.02 -0.00 -0.04 4.32 4.30 2rloA4 THR 48 HG23 0.01 0.07 -0.27 -0.04 1.22 0.99 2rloA4 HIS 49 H 0.03 0.25 0.03 -0.55 8.41 8.18 2rloA4 HIS 49 HA -0.01 0.05 0.36 -0.75 4.63 4.28 2rloA4 HIS 49 HB2 -0.03 -0.02 -0.40 -0.04 3.26 2.77 2rloA4 HIS 49 HB3 -0.10 -0.02 0.20 -0.04 3.20 3.23 2rloA4 HIS 49 HD2 -0.03 0.04 0.01 -0.04 6.97 6.95 2rloA4 HIS 49 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 2rloA4 GLY 50 H 0.11 0.55 -0.22 -0.55 8.43 8.34 2rloA4 GLY 50 HA2 -0.40 -0.05 0.25 -0.51 4.01 3.30 2rloA4 GLY 50 HA3 0.04 0.04 0.16 -0.51 4.01 3.75 2rloA4 LYS 51 H -0.56 0.27 0.14 -0.55 8.42 7.72 2rloA4 LYS 51 HA -0.05 0.12 0.58 -0.75 4.32 4.21 2rloA4 LYS 51 HB2 -0.92 -0.01 0.16 -0.04 1.87 1.06 2rloA4 LYS 51 HB3 -1.08 -0.04 0.12 -0.04 1.79 0.75 2rloA4 LYS 51 HG2 -0.15 -0.04 -0.07 -0.04 1.46 1.16 2rloA4 LYS 51 HG3 0.22 -0.02 0.07 -0.04 1.46 1.69 2rloA4 LYS 51 HD2 -0.38 -0.00 -0.02 -0.04 1.69 1.24 2rloA4 LYS 51 HD3 -0.27 -0.01 -0.03 -0.04 1.68 1.33 2rloA4 LYS 51 HE2 0.19 0.00 -0.00 -0.04 2.99 3.13 2rloA4 LYS 51 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2rloA4 GLU 52 H 0.28 0.22 0.22 -0.55 8.60 8.77 2rloA4 GLU 52 HA 0.42 0.32 0.95 -0.75 4.29 5.22 2rloA4 GLU 52 HB2 -0.34 -0.04 -0.10 -0.04 2.09 1.57 2rloA4 GLU 52 HB3 0.21 0.06 -0.23 -0.04 1.99 1.99 2rloA4 GLU 52 HG2 0.05 -0.06 0.01 -0.04 2.34 2.30 2rloA4 GLU 52 HG3 0.40 0.00 -0.05 -0.04 2.34 2.65 2rloA4 MET 53 H -0.37 0.79 0.28 -0.55 8.47 8.62 2rloA4 MET 53 HA -0.40 0.11 0.99 -0.75 4.52 4.46 2rloA4 MET 53 HB2 -1.49 -0.01 -0.09 -0.04 2.15 0.52 2rloA4 MET 53 HB3 -1.62 0.03 0.04 -0.04 2.03 0.44 2rloA4 MET 53 HG2 -0.55 -0.01 -0.30 -0.04 2.63 1.73 2rloA4 MET 53 HG3 -0.45 0.05 -0.24 -0.04 2.56 1.88 2rloA4 MET 53 HE3 -2.00 -0.00 -0.12 -0.04 2.10 -0.06 2rloA4 ASP 54 H -0.27 0.12 0.14 -0.55 8.40 7.83 2rloA4 ASP 54 HA -0.16 0.14 0.50 -0.75 4.63 4.37 2rloA4 ASP 54 HB2 0.06 -0.01 0.10 -0.04 2.71 2.82 2rloA4 ASP 54 HB3 0.07 0.08 0.16 -0.04 2.70 2.96 2rloA4 LEU 55 H 0.06 0.56 0.25 -0.55 8.37 8.70 2rloA4 LEU 55 HA -0.05 0.13 0.53 -0.75 4.35 4.21 2rloA4 LEU 55 HB2 0.08 0.09 -0.24 -0.04 1.64 1.53 2rloA4 LEU 55 HB3 0.04 0.02 -0.05 -0.04 1.64 1.61 2rloA4 LEU 55 HG -0.03 0.03 -0.19 -0.04 1.64 1.40 2rloA4 LEU 55 HD13 0.10 -0.05 -0.32 -0.04 0.93 0.62 2rloA4 LEU 55 HD23 0.04 0.04 -0.00 -0.04 0.89 0.92 2rloA4 LEU 56 H 0.01 -0.05 -0.58 -0.55 8.37 7.21 2rloA4 LEU 56 HA 0.02 0.22 0.63 -0.75 4.35 4.46 2rloA4 LEU 56 HB2 0.05 -0.06 0.08 -0.04 1.64 1.67 2rloA4 LEU 56 HB3 0.02 -0.06 0.05 -0.04 1.64 1.61 2rloA4 LEU 56 HG 0.03 0.06 0.01 -0.04 1.64 1.69 2rloA4 LEU 56 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 2rloA4 LEU 56 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 2rloA4 ARG 57 H -0.01 0.01 -0.07 -0.55 8.46 7.84 2rloA4 ARG 57 HA -0.01 0.30 0.83 -0.75 4.34 4.71 2rloA4 ARG 57 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 2rloA4 ARG 57 HB3 -0.02 -0.08 0.20 -0.04 1.80 1.85 2rloA4 ARG 57 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 2rloA4 ARG 57 HG3 -0.01 0.07 0.01 -0.04 1.67 1.70 2rloA4 ARG 57 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.18 2rloA4 ARG 57 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2rloA4 THR 58 H -0.03 0.24 -0.53 -0.55 8.28 7.40 2rloA4 THR 58 HA -0.07 0.33 0.93 -0.75 4.39 4.82 2rloA4 THR 58 HB -0.07 -0.01 -0.04 -0.04 4.32 4.15 2rloA4 THR 58 HG23 -0.18 -0.05 -0.18 -0.04 1.22 0.77 2rloA4 THR 59 H -0.06 0.47 0.32 -0.55 8.28 8.46 2rloA4 THR 59 HA -0.01 0.21 0.82 -0.75 4.39 4.66 2rloA4 THR 59 HB -0.03 -0.05 -0.09 -0.04 4.32 4.10 2rloA4 THR 59 HG23 -0.01 0.02 0.05 -0.04 1.22 1.23 2rloA4 VAL 60 H 0.00 0.21 0.17 -0.55 8.24 8.08 2rloA4 VAL 60 HA 0.03 0.45 1.14 -0.75 4.13 5.00 2rloA4 VAL 60 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 2rloA4 VAL 60 HG13 0.14 0.03 0.03 -0.04 0.97 1.13 2rloA4 VAL 60 HG23 0.07 0.04 -0.20 -0.04 0.95 0.81 2rloA4 LYS 61 H -0.01 0.39 0.29 -0.55 8.42 8.54 2rloA4 LYS 61 HA -0.01 0.23 0.93 -0.75 4.32 4.71 2rloA4 LYS 61 HB2 -0.08 -0.05 -0.13 -0.04 1.87 1.57 2rloA4 LYS 61 HB3 -0.09 0.02 -0.14 -0.04 1.79 1.53 2rloA4 LYS 61 HG2 -0.04 0.01 0.05 -0.04 1.46 1.44 2rloA4 LYS 61 HG3 -0.03 0.09 -0.12 -0.04 1.46 1.36 2rloA4 LYS 61 HD2 -0.07 -0.03 -0.12 -0.04 1.69 1.43 2rloA4 LYS 61 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 2rloA4 LYS 61 HE2 -0.03 0.03 -0.12 -0.04 2.99 2.83 2rloA4 LYS 61 HE3 -0.05 -0.05 -0.21 -0.04 2.99 2.64 2rloA4 VAL 62 H -0.02 0.21 0.15 -0.55 8.24 8.03 2rloA4 VAL 62 HA 0.01 0.28 0.97 -0.75 4.13 4.64 2rloA4 VAL 62 HB 0.01 0.01 -0.01 -0.04 2.12 2.10 2rloA4 VAL 62 HG13 0.04 0.05 -0.17 -0.04 0.97 0.85 2rloA4 VAL 62 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 2rloA4 PRO 63 HA 0.03 0.09 0.37 -0.51 4.44 4.42 2rloA4 PRO 63 HB2 0.22 0.02 0.21 -0.04 2.28 2.68 2rloA4 PRO 63 HB3 0.34 0.02 0.03 -0.04 2.02 2.37 2rloA4 PRO 63 HG2 0.17 -0.01 0.06 -0.04 2.03 2.22 2rloA4 PRO 63 HG3 0.51 0.01 -0.02 -0.04 2.03 2.49 2rloA4 PRO 63 HD2 0.10 0.28 0.16 -0.04 3.68 4.19 2rloA4 PRO 63 HD3 0.02 0.11 -0.05 -0.04 3.65 3.68 2rloA4 GLY 64 H 0.01 0.72 -0.05 -0.55 8.43 8.56 2rloA4 GLY 64 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 2rloA4 GLY 64 HA3 0.02 0.09 0.58 -0.51 4.01 4.18 2rloA4 LYS 65 H 0.03 0.24 -0.73 -0.55 8.42 7.40 2rloA4 LYS 65 HA -0.02 -0.05 0.30 -0.75 4.32 3.80 2rloA4 LYS 65 HB2 -0.00 0.01 0.05 -0.04 1.87 1.88 2rloA4 LYS 65 HB3 -0.02 0.10 -0.08 -0.04 1.79 1.75 2rloA4 LYS 65 HG2 -0.07 -0.10 0.09 -0.04 1.46 1.34 2rloA4 LYS 65 HG3 -0.09 0.02 0.06 -0.04 1.46 1.40 2rloA4 LYS 65 HD2 -0.10 0.33 -0.09 -0.04 1.69 1.78 2rloA4 LYS 65 HD3 -0.19 -0.14 -0.05 -0.04 1.68 1.25 2rloA4 LYS 65 HE2 -0.43 -0.11 -0.23 -0.04 2.99 2.17 2rloA4 LYS 65 HE3 -0.13 0.06 0.12 -0.04 2.99 3.00 2rloA4 ARG 66 H -0.04 -0.02 0.11 -0.55 8.46 7.95 2rloA4 ARG 66 HA -0.02 0.13 0.43 -0.75 4.34 4.14 2rloA4 ARG 66 HB2 -0.05 -0.10 0.08 -0.04 1.90 1.79 2rloA4 ARG 66 HB3 -0.03 0.11 -0.00 -0.04 1.80 1.83 2rloA4 ARG 66 HG2 -0.02 0.06 0.06 -0.04 1.67 1.73 2rloA4 ARG 66 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.60 2rloA4 ARG 66 HD2 -0.02 0.03 0.02 -0.04 3.22 3.20 2rloA4 ARG 66 HD3 -0.01 0.01 0.04 -0.04 3.22 3.21 2rloA4 PRO 67 HA 0.01 0.08 0.36 -0.51 4.44 4.38 2rloA4 PRO 67 HB2 0.00 0.06 0.01 -0.04 2.28 2.32 2rloA4 PRO 67 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2rloA4 PRO 67 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.08 2rloA4 PRO 67 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 2rloA4 PRO 67 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 2rloA4 PRO 67 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2rloA4 PRO 68 HA 0.02 0.02 0.28 -0.51 4.44 4.25 2rloA4 PRO 68 HB2 0.09 -0.01 -0.17 -0.04 2.28 2.15 2rloA4 PRO 68 HB3 0.30 -0.01 -0.03 -0.04 2.02 2.24 2rloA4 PRO 68 HG2 0.10 0.01 -0.04 -0.04 2.03 2.06 2rloA4 PRO 68 HG3 0.08 0.06 0.02 -0.04 2.03 2.14 2rloA4 PRO 68 HD2 0.04 0.05 0.12 -0.04 3.68 3.85 2rloA4 PRO 68 HD3 0.03 0.26 0.17 -0.04 3.65 4.07 2rloA4 ARG 69 H 0.14 0.13 0.08 -0.55 8.46 8.26 2rloA4 ARG 69 HA 0.02 0.10 0.74 -0.75 4.34 4.45 2rloA4 ARG 69 HB2 0.07 0.05 0.16 -0.04 1.90 2.13 2rloA4 ARG 69 HB3 0.03 -0.09 -0.01 -0.04 1.80 1.69 2rloA4 ARG 69 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2rloA4 ARG 69 HG3 0.01 0.11 -0.07 -0.04 1.67 1.69 2rloA4 ARG 69 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 2rloA4 ARG 69 HD3 0.02 -0.01 0.02 -0.04 3.22 3.22 2rloA4 ALA 70 H 0.00 0.17 0.14 -0.55 8.40 8.16 2rloA4 ALA 70 HA -0.04 0.17 0.60 -0.75 4.34 4.31 2rloA4 ALA 70 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 2rloA4 ILE 71 H -0.00 0.02 0.07 -0.55 8.25 7.78 2rloA4 ILE 71 HA -0.01 0.19 0.60 -0.75 4.18 4.20 2rloA4 ILE 71 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 2rloA4 ILE 71 HG12 0.00 0.05 0.01 -0.04 1.49 1.51 2rloA4 ILE 71 HG13 -0.01 0.02 -0.07 -0.04 1.21 1.11 2rloA4 ILE 71 HG23 0.01 0.01 0.00 -0.04 0.93 0.92 2rloA4 ILE 71 HD13 0.00 -0.00 0.05 -0.04 0.88 0.89 2rloA4 SER 72 H 0.01 -0.03 -0.17 -0.55 8.46 7.71 2rloA4 SER 72 HA 0.04 0.12 0.50 -0.75 4.49 4.39 2rloA4 SER 72 HB2 0.02 -0.10 0.12 -0.04 3.95 3.96 2rloA4 SER 72 HB3 0.03 0.06 0.19 -0.04 3.93 4.17 2rloA4 ALA 73 H -0.02 0.61 0.06 -0.55 8.40 8.50 2rloA4 ALA 73 HA -0.16 0.16 0.58 -0.75 4.34 4.16 2rloA4 ALA 73 HB3 -0.28 0.02 0.07 -0.04 1.41 1.18 2rloA4 PHE 74 H 0.05 0.15 -0.49 -0.55 8.34 7.50 2rloA4 PHE 74 HA 0.04 0.11 0.53 -0.75 4.62 4.54 2rloA4 PHE 74 HB2 0.01 -0.05 -0.13 -0.04 3.15 2.94 2rloA4 PHE 74 HB3 0.02 -0.01 -0.03 -0.04 3.06 2.99 2rloA4 PHE 74 HD2 0.01 -0.05 -0.01 -0.04 7.28 7.19 2rloA4 PHE 74 HE2 0.00 -0.04 0.01 -0.04 7.38 7.31 2rloA4 PHE 74 HZ -0.00 -0.05 0.01 -0.04 7.32 7.25 2rloA4 GLY 75 H 0.26 0.23 0.12 -0.55 8.43 8.49 2rloA4 GLY 75 HA2 0.09 0.11 0.60 -0.51 4.01 4.31 2rloA4 GLY 75 HA3 0.10 0.06 0.27 -0.51 4.01 3.92 2rloA4 PRO 76 HA 0.03 0.08 0.44 -0.51 4.44 4.48 2rloA4 PRO 76 HB2 0.02 -0.02 -0.00 -0.04 2.28 2.24 2rloA4 PRO 76 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 2rloA4 PRO 76 HG2 0.03 0.03 0.01 -0.04 2.03 2.05 2rloA4 PRO 76 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2rloA4 PRO 76 HD2 0.05 0.12 0.21 -0.04 3.68 4.01 2rloA4 PRO 76 HD3 0.05 0.13 0.13 -0.04 3.65 3.92 2rloA4 SER 77 H 0.02 0.16 0.03 -0.55 8.46 8.12 2rloA4 SER 77 HA 0.02 0.10 0.54 -0.75 4.49 4.39 2rloA4 SER 77 HB2 0.03 0.02 -0.06 -0.04 3.95 3.90 2rloA4 SER 77 HB3 0.02 -0.16 0.03 -0.04 3.93 3.79 2rloA4 ALA 78 H 0.01 0.20 0.09 -0.55 8.40 8.16 2rloA4 ALA 78 HA 0.01 0.13 0.58 -0.75 4.34 4.31 2rloA4 ALA 78 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2rloA4 SER 79 H 0.01 0.10 -0.14 -0.55 8.46 7.89 2rloA4 SER 79 HA 0.01 0.12 0.43 -0.75 4.49 4.30 2rloA4 SER 79 HB2 0.01 0.14 -0.16 -0.04 3.95 3.89 2rloA4 SER 79 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 2rloA4 GLY 80 H 0.01 0.14 -0.06 -0.55 8.43 7.98 2rloA4 GLY 80 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 2rloA4 GLY 80 HA3 0.01 0.06 0.38 -0.51 4.01 3.96 2rloA4 SER 81 H 0.02 0.14 0.05 -0.55 8.46 8.13 2rloA4 SER 81 HA 0.02 0.23 0.86 -0.75 4.49 4.84 2rloA4 SER 81 HB2 0.02 0.10 0.07 -0.04 3.95 4.10 2rloA4 SER 81 HB3 0.03 0.03 -0.05 -0.04 3.93 3.90 2rloA4 ALA 82 H 0.01 0.31 -0.14 -0.55 8.40 8.03 2rloA4 ALA 82 HA 0.01 0.09 0.88 -0.75 4.34 4.56 2rloA4 ALA 82 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2rloA4 GLY 83 H 0.01 0.10 0.11 -0.55 8.43 8.11 2rloA4 GLY 83 HA2 0.01 0.01 0.29 -0.51 4.01 3.80 2rloA4 GLY 83 HA3 0.01 0.24 0.87 -0.51 4.01 4.62 2rloA4 GLN 84 H 0.01 0.01 -0.12 -0.55 8.47 7.82 2rloA4 GLN 84 HA 0.00 0.08 0.35 -0.75 4.36 4.03 2rloA4 GLN 84 HB2 0.01 0.27 -0.09 -0.04 2.15 2.30 2rloA4 GLN 84 HB3 0.01 -0.05 -0.14 -0.04 2.02 1.79 2rloA4 GLN 84 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.28 2rloA4 GLN 84 HG3 0.00 0.01 -0.19 -0.04 2.39 2.17 2rloA4 GLN 84 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 2rloA4 GLN 84 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 2rloA4 ALA 85 H 0.00 0.13 0.06 -0.55 8.40 8.05 2rloA4 ALA 85 HA 0.01 0.09 0.49 -0.75 4.34 4.17 2rloA4 ALA 85 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 2rloA4 GLU 86 H 0.02 0.25 0.23 -0.55 8.60 8.55 2rloA4 GLU 86 HA -0.02 0.12 0.92 -0.75 4.29 4.56 2rloA4 GLU 86 HB2 0.02 0.03 0.15 -0.04 2.09 2.24 2rloA4 GLU 86 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 2rloA4 GLU 86 HG2 -0.00 -0.03 -0.43 -0.04 2.34 1.84 2rloA4 GLU 86 HG3 0.01 0.15 0.02 -0.04 2.34 2.48 2rloA4 GLU 87 H -0.03 0.21 0.10 -0.55 8.60 8.34 2rloA4 GLU 87 HA 0.02 0.10 0.36 -0.75 4.29 4.02 2rloA4 GLU 87 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 2rloA4 GLU 87 HB3 -0.06 -0.07 0.11 -0.04 1.99 1.94 2rloA4 GLU 87 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 2rloA4 GLU 87 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 2rloA4 GLU 88 H -0.12 0.03 -0.20 -0.55 8.60 7.76 2rloA4 GLU 88 HA -0.46 0.02 0.18 -0.75 4.29 3.27 2rloA4 GLU 88 HB2 0.14 0.18 -0.49 -0.04 2.09 1.89 2rloA4 GLU 88 HB3 -0.25 -0.04 0.21 -0.04 1.99 1.87 2rloA4 GLU 88 HG2 -0.23 -0.02 -0.01 -0.04 2.34 2.04 2rloA4 GLU 88 HG3 0.01 0.02 -0.10 -0.04 2.34 2.22 2rloA4 ASN 89 H -0.21 -0.03 -0.37 -0.55 8.53 7.37 2rloA4 ASN 89 HA -0.02 0.14 0.54 -0.75 4.76 4.67 2rloA4 ASN 89 HB2 -0.08 -0.06 -0.02 -0.04 2.88 2.68 2rloA4 ASN 89 HB3 -0.12 -0.01 0.03 -0.04 2.79 2.65 2rloA4 ASN 89 HD21 0.02 0.06 -0.08 -0.04 7.03 6.99 2rloA4 ASN 89 HD22 -0.04 0.00 -0.03 -0.04 7.74 7.62 2rloA4 PHE 90 H 0.20 0.23 0.12 -0.55 8.34 8.33 2rloA4 PHE 90 HA -0.06 0.13 0.64 -0.75 4.62 4.57 2rloA4 PHE 90 HB2 -0.05 -0.08 0.10 -0.04 3.15 3.08 2rloA4 PHE 90 HB3 -0.05 0.02 -0.08 -0.04 3.06 2.90 2rloA4 PHE 90 HD2 -0.33 -0.02 0.02 -0.04 7.28 6.91 2rloA4 PHE 90 HE2 -1.92 -0.02 0.06 -0.04 7.38 5.47 2rloA4 PHE 90 HZ -0.52 0.01 0.01 -0.04 7.32 6.77 2rloA4 GLU 91 H 0.10 0.30 0.18 -0.55 8.60 8.63 2rloA4 GLU 91 HA 0.23 0.12 1.06 -0.75 4.29 4.94 2rloA4 GLU 91 HB2 0.20 -0.02 0.08 -0.04 2.09 2.31 2rloA4 GLU 91 HB3 0.31 0.05 0.00 -0.04 1.99 2.32 2rloA4 GLU 91 HG2 -0.51 -0.02 -0.14 -0.04 2.34 1.63 2rloA4 GLU 91 HG3 -0.15 -0.01 -0.74 -0.04 2.34 1.40 2rloA4 PHE 92 H 0.40 0.45 0.34 -0.55 8.34 8.98 2rloA4 PHE 92 HA 0.05 0.31 1.08 -0.75 4.62 5.31 2rloA4 PHE 92 HB2 0.07 0.05 0.09 -0.04 3.15 3.32 2rloA4 PHE 92 HB3 0.11 -0.01 -0.12 -0.04 3.06 2.99 2rloA4 PHE 92 HD2 0.13 0.02 -0.09 -0.04 7.28 7.30 2rloA4 PHE 92 HE2 0.13 -0.06 -0.16 -0.04 7.38 7.24 2rloA4 PHE 92 HZ -0.22 -0.03 -0.14 -0.04 7.32 6.89 2rloA4 LEU 93 H 0.01 0.56 0.40 -0.55 8.37 8.79 2rloA4 LEU 93 HA -0.34 0.22 1.04 -0.75 4.35 4.51 2rloA4 LEU 93 HB2 -0.19 -0.06 0.02 -0.04 1.64 1.37 2rloA4 LEU 93 HB3 -0.22 -0.00 -0.20 -0.04 1.64 1.18 2rloA4 LEU 93 HG -1.28 0.02 -0.28 -0.04 1.64 0.06 2rloA4 LEU 93 HD13 -0.42 -0.02 -0.40 -0.04 0.93 0.05 2rloA4 LEU 93 HD23 -0.30 -0.00 -0.22 -0.04 0.89 0.33 2rloA4 ILE 94 H -0.25 0.51 0.12 -0.55 8.25 8.08 2rloA4 ILE 94 HA -0.06 0.36 1.06 -0.75 4.18 4.79 2rloA4 ILE 94 HB -0.23 -0.15 0.19 -0.04 1.89 1.66 2rloA4 ILE 94 HG12 -0.30 0.20 -0.04 -0.04 1.49 1.31 2rloA4 ILE 94 HG13 0.18 -0.06 -0.10 -0.04 1.21 1.19 2rloA4 ILE 94 HG23 -0.17 0.02 -0.12 -0.04 0.93 0.62 2rloA4 ILE 94 HD13 0.33 0.01 -0.29 -0.04 0.88 0.89 2rloA4 VAL 95 H -0.09 0.62 0.19 -0.55 8.24 8.41 2rloA4 VAL 95 HA -0.13 0.25 0.93 -0.75 4.13 4.43 2rloA4 VAL 95 HB -0.07 -0.10 0.05 -0.04 2.12 1.96 2rloA4 VAL 95 HG13 -0.06 0.08 -0.14 -0.04 0.97 0.81 2rloA4 VAL 95 HG23 -0.07 -0.02 -0.24 -0.04 0.95 0.58 2rloA4 SER 96 H -0.14 0.84 0.20 -0.55 8.46 8.82 2rloA4 SER 96 HA -0.16 0.23 0.69 -0.75 4.49 4.50 2rloA4 SER 96 HB2 -0.23 0.15 0.09 -0.04 3.95 3.92 2rloA4 SER 96 HB3 -0.10 -0.31 0.10 -0.04 3.93 3.58 2rloA4 SER 97 H -0.07 0.10 0.18 -0.55 8.46 8.11 2rloA4 SER 97 HA -0.04 0.27 0.67 -0.75 4.49 4.65 2rloA4 SER 97 HB2 -0.02 0.05 0.16 -0.04 3.95 4.10 2rloA4 SER 97 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 2rloA4 THR 98 H -0.04 0.00 -0.10 -0.55 8.28 7.60 2rloA4 THR 98 HA -0.01 0.29 0.81 -0.75 4.39 4.73 2rloA4 THR 98 HB 0.00 0.04 0.07 -0.04 4.32 4.39 2rloA4 THR 98 HG23 -0.00 -0.05 0.04 -0.04 1.22 1.17 2rloA4 GLY 99 H -0.03 0.27 -0.69 -0.55 8.43 7.44 2rloA4 GLY 99 HA2 -0.03 0.08 0.22 -0.51 4.01 3.78 2rloA4 GLY 99 HA3 -0.01 0.14 0.48 -0.51 4.01 4.10 2rloA4 GLN 100 H -0.01 -0.02 -0.82 -0.55 8.47 7.08 2rloA4 GLN 100 HA 0.05 0.06 0.32 -0.75 4.36 4.03 2rloA4 GLN 100 HB2 0.02 -0.03 0.04 -0.04 2.15 2.15 2rloA4 GLN 100 HB3 -0.05 -0.04 -0.01 -0.04 2.02 1.88 2rloA4 GLN 100 HG2 0.43 0.01 -0.09 -0.04 2.40 2.71 2rloA4 GLN 100 HG3 0.18 0.02 0.02 -0.04 2.39 2.57 2rloA4 GLN 100 HE21 0.33 0.00 -0.02 -0.04 6.97 7.24 2rloA4 GLN 100 HE22 0.14 0.02 0.02 -0.04 7.69 7.83 2rloA4 THR 101 H 0.07 0.15 0.16 -0.55 8.28 8.12 2rloA4 THR 101 HA -0.08 0.41 1.06 -0.75 4.39 5.02 2rloA4 THR 101 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 2rloA4 THR 101 HG23 -0.11 -0.01 -0.28 -0.04 1.22 0.78 2rloA4 TRP 102 H -0.08 0.85 0.24 -0.55 7.97 8.44 2rloA4 TRP 102 HA -0.51 0.13 0.72 -0.75 4.62 4.21 2rloA4 TRP 102 HB2 -0.51 -0.01 0.17 -0.04 3.23 2.84 2rloA4 TRP 102 HB3 -1.42 0.01 -0.09 -0.04 3.23 1.69 2rloA4 TRP 102 HD1 -0.13 -0.07 -0.55 -0.04 7.22 6.43 2rloA4 TRP 102 HE1 0.08 -0.01 -0.16 -0.04 10.20 10.07 2rloA4 TRP 102 HE3 0.43 -0.03 -0.22 -0.04 7.59 7.73 2rloA4 TRP 102 HZ2 0.09 0.00 -0.35 -0.04 7.44 7.14 2rloA4 TRP 102 HZ3 0.29 -0.08 -0.69 -0.04 7.13 6.61 2rloA4 TRP 102 HH2 0.08 0.09 -0.49 -0.04 7.19 6.83 2rloA4 HIS 103 H -0.30 0.26 0.13 -0.55 8.41 7.95 2rloA4 HIS 103 HA -0.40 0.19 0.98 -0.75 4.63 4.63 2rloA4 HIS 103 HB2 -0.21 0.00 -0.03 -0.04 3.26 2.98 2rloA4 HIS 103 HB3 -0.31 -0.06 0.14 -0.04 3.20 2.93 2rloA4 HIS 103 HD2 -0.10 -0.01 -0.10 -0.04 6.97 6.71 2rloA4 HIS 103 HE1 0.27 -0.06 -0.23 -0.04 7.75 7.68 2rloA4 PHE 104 H -0.24 0.63 0.37 -0.55 8.34 8.54 2rloA4 PHE 104 HA 0.05 0.46 1.09 -0.75 4.62 5.46 2rloA4 PHE 104 HB2 -0.73 -0.02 -0.04 -0.04 3.15 2.32 2rloA4 PHE 104 HB3 -0.22 -0.11 -0.08 -0.04 3.06 2.60 2rloA4 PHE 104 HD2 -0.30 0.10 -0.22 -0.04 7.28 6.82 2rloA4 PHE 104 HE2 -0.39 0.01 -0.21 -0.04 7.38 6.75 2rloA4 PHE 104 HZ -1.03 0.00 -0.20 -0.04 7.32 6.05 2rloA4 GLU 105 H 0.22 0.53 0.25 -0.55 8.60 9.06 2rloA4 GLU 105 HA -0.03 0.16 1.11 -0.75 4.29 4.77 2rloA4 GLU 105 HB2 -1.73 -0.02 -0.07 -0.04 2.09 0.23 2rloA4 GLU 105 HB3 -0.46 -0.11 0.18 -0.04 1.99 1.56 2rloA4 GLU 105 HG2 -0.31 0.11 -0.02 -0.04 2.34 2.08 2rloA4 GLU 105 HG3 -0.36 0.12 -0.06 -0.04 2.34 2.00 2rloA4 ALA 106 H 0.25 0.19 0.08 -0.55 8.40 8.37 2rloA4 ALA 106 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 2rloA4 ALA 106 HB3 0.14 0.01 0.01 -0.04 1.41 1.52 2rloA4 ALA 107 H 0.06 0.00 0.18 -0.55 8.40 8.10 2rloA4 ALA 107 HA 0.05 0.27 0.89 -0.75 4.34 4.79 2rloA4 ALA 107 HB3 0.06 0.05 0.14 -0.04 1.41 1.61 2rloA4 SER 108 H 0.07 0.02 0.18 -0.55 8.46 8.18 2rloA4 SER 108 HA 0.01 0.28 0.88 -0.75 4.49 4.91 2rloA4 SER 108 HB2 0.01 -0.24 0.14 -0.04 3.95 3.82 2rloA4 SER 108 HB3 -0.02 0.12 0.14 -0.04 3.93 4.13 2rloA4 PHE 109 H 0.07 0.29 0.20 -0.55 8.34 8.35 2rloA4 PHE 109 HA -0.52 0.10 0.35 -0.75 4.62 3.80 2rloA4 PHE 109 HB2 -0.12 -0.03 0.17 -0.04 3.15 3.13 2rloA4 PHE 109 HB3 -0.29 0.09 0.02 -0.04 3.06 2.84 2rloA4 PHE 109 HD2 0.06 -0.07 -0.01 -0.04 7.28 7.22 2rloA4 PHE 109 HE2 0.18 -0.02 0.04 -0.04 7.38 7.54 2rloA4 PHE 109 HZ 0.12 0.11 0.05 -0.04 7.32 7.55 2rloA4 GLU 110 H -0.02 0.04 -0.31 -0.55 8.60 7.76 2rloA4 GLU 110 HA -0.15 0.21 0.52 -0.75 4.29 4.11 2rloA4 GLU 110 HB2 -0.06 -0.08 0.08 -0.04 2.09 1.99 2rloA4 GLU 110 HB3 -0.08 0.05 -0.03 -0.04 1.99 1.88 2rloA4 GLU 110 HG2 -0.09 0.03 0.03 -0.04 2.34 2.27 2rloA4 GLU 110 HG3 -0.14 0.07 0.06 -0.04 2.34 2.29 2rloA4 GLU 111 H -0.02 0.06 -0.25 -0.55 8.60 7.85 2rloA4 GLU 111 HA -0.00 0.12 0.51 -0.75 4.29 4.17 2rloA4 GLU 111 HB2 0.06 -0.06 0.19 -0.04 2.09 2.24 2rloA4 GLU 111 HB3 0.19 -0.06 0.09 -0.04 1.99 2.16 2rloA4 GLU 111 HG2 0.47 -0.01 -0.03 -0.04 2.34 2.72 2rloA4 GLU 111 HG3 0.13 0.02 0.06 -0.04 2.34 2.51 2rloA4 ARG 112 H -0.05 0.66 -0.07 -0.55 8.46 8.45 2rloA4 ARG 112 HA 0.03 -0.03 0.34 -0.75 4.34 3.93 2rloA4 ARG 112 HB2 -0.15 0.05 -0.13 -0.04 1.90 1.64 2rloA4 ARG 112 HB3 0.09 0.05 0.02 -0.04 1.80 1.91 2rloA4 ARG 112 HG2 -0.35 0.08 0.11 -0.04 1.67 1.47 2rloA4 ARG 112 HG3 -1.13 0.04 0.03 -0.04 1.67 0.56 2rloA4 ARG 112 HD2 0.08 -0.21 -0.43 -0.04 3.22 2.62 2rloA4 ARG 112 HD3 0.23 -0.13 -1.02 -0.04 3.22 2.26 2rloA4 ASP 113 H -0.23 0.32 -0.36 -0.55 8.40 7.58 2rloA4 ASP 113 HA -0.11 0.05 0.38 -0.75 4.63 4.20 2rloA4 ASP 113 HB2 -0.17 0.08 0.11 -0.04 2.71 2.69 2rloA4 ASP 113 HB3 -0.10 -0.01 -0.03 -0.04 2.70 2.52 2rloA4 ALA 114 H -0.10 0.34 -0.21 -0.55 8.40 7.87 2rloA4 ALA 114 HA -0.13 0.06 0.39 -0.75 4.34 3.91 2rloA4 ALA 114 HB3 -0.19 0.06 0.16 -0.04 1.41 1.40 2rloA4 TRP 115 H 0.03 0.76 -0.13 -0.55 7.97 8.09 2rloA4 TRP 115 HA -0.09 0.02 0.36 -0.75 4.62 4.16 2rloA4 TRP 115 HB2 -0.44 0.14 0.12 -0.04 3.23 3.00 2rloA4 TRP 115 HB3 -0.46 -0.02 -0.09 -0.04 3.23 2.62 2rloA4 TRP 115 HD1 -0.06 0.11 -0.16 -0.04 7.22 7.06 2rloA4 TRP 115 HE1 -0.05 -0.07 -0.17 -0.04 10.20 9.86 2rloA4 TRP 115 HE3 0.23 -0.02 -0.07 -0.04 7.59 7.69 2rloA4 TRP 115 HZ2 -0.11 -0.17 -0.22 -0.04 7.44 6.89 2rloA4 TRP 115 HZ3 0.19 -0.03 -0.16 -0.04 7.13 7.09 2rloA4 TRP 115 HH2 0.02 -0.14 -0.70 -0.04 7.19 6.32 2rloA4 VAL 116 H -0.27 0.52 -0.17 -0.55 8.24 7.77 2rloA4 VAL 116 HA -0.11 -0.00 0.33 -0.75 4.13 3.59 2rloA4 VAL 116 HB -0.11 0.11 0.09 -0.04 2.12 2.17 2rloA4 VAL 116 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2rloA4 VAL 116 HG23 -0.33 0.04 -0.01 -0.04 0.95 0.61 2rloA4 GLN 117 H -0.08 0.50 -0.46 -0.55 8.47 7.88 2rloA4 GLN 117 HA -0.02 0.03 0.52 -0.75 4.36 4.14 2rloA4 GLN 117 HB2 -0.05 0.01 0.05 -0.04 2.15 2.11 2rloA4 GLN 117 HB3 -0.08 0.12 0.11 -0.04 2.02 2.13 2rloA4 GLN 117 HG2 -0.03 -0.07 0.08 -0.04 2.40 2.34 2rloA4 GLN 117 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.27 2rloA4 GLN 117 HE21 -0.04 -0.07 -0.07 -0.04 6.97 6.75 2rloA4 GLN 117 HE22 -0.06 0.00 -0.06 -0.04 7.69 7.54 2rloA4 ALA 118 H -0.07 0.49 -0.13 -0.55 8.40 8.14 2rloA4 ALA 118 HA -0.07 0.04 0.48 -0.75 4.34 4.04 2rloA4 ALA 118 HB3 -0.18 0.01 0.04 -0.04 1.41 1.25 2rloA4 ILE 119 H 0.10 0.75 -0.02 -0.55 8.25 8.53 2rloA4 ILE 119 HA 0.11 0.02 0.39 -0.75 4.18 3.95 2rloA4 ILE 119 HB 0.19 0.09 0.06 -0.04 1.89 2.19 2rloA4 ILE 119 HG12 0.36 -0.01 -0.09 -0.04 1.49 1.71 2rloA4 ILE 119 HG13 0.29 -0.06 -0.06 -0.04 1.21 1.34 2rloA4 ILE 119 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.79 2rloA4 ILE 119 HD13 0.62 -0.02 -0.12 -0.04 0.88 1.32 2rloA4 GLU 120 H 0.04 0.45 -0.21 -0.55 8.60 8.34 2rloA4 GLU 120 HA 0.02 0.07 0.39 -0.75 4.29 4.02 2rloA4 GLU 120 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 2rloA4 GLU 120 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 2rloA4 GLU 120 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 2rloA4 GLU 120 HG3 0.04 0.13 0.10 -0.04 2.34 2.57 2rloA4 SER 121 H 0.00 0.36 -0.52 -0.55 8.46 7.75 2rloA4 SER 121 HA -0.00 0.01 0.49 -0.75 4.49 4.23 2rloA4 SER 121 HB2 -0.02 0.08 0.31 -0.04 3.95 4.27 2rloA4 SER 121 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.81 2rloA4 GLN 122 H 0.02 0.62 -0.09 -0.55 8.47 8.48 2rloA4 GLN 122 HA 0.02 0.02 0.46 -0.75 4.36 4.10 2rloA4 GLN 122 HB2 0.05 0.13 0.18 -0.04 2.15 2.46 2rloA4 GLN 122 HB3 0.05 -0.14 0.05 -0.04 2.02 1.95 2rloA4 GLN 122 HG2 0.02 0.24 0.09 -0.04 2.40 2.71 2rloA4 GLN 122 HG3 0.06 -0.05 0.04 -0.04 2.39 2.40 2rloA4 GLN 122 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.93 2rloA4 GLN 122 HE22 0.00 0.00 0.06 -0.04 7.69 7.71 2rloA4 ILE 123 H 0.02 0.36 -0.34 -0.55 8.25 7.74 2rloA4 ILE 123 HA 0.02 0.37 0.68 -0.75 4.18 4.49 2rloA4 ILE 123 HB 0.01 0.02 0.13 -0.04 1.89 2.01 2rloA4 ILE 123 HG12 -0.00 -0.09 -0.09 -0.04 1.49 1.27 2rloA4 ILE 123 HG13 0.02 0.05 0.10 -0.04 1.21 1.33 2rloA4 ILE 123 HG23 0.00 0.06 0.00 -0.04 0.93 0.95 2rloA4 ILE 123 HD13 0.01 -0.06 -0.33 -0.04 0.88 0.46 2rloA4 LEU 124 H 0.01 0.44 -0.16 -0.55 8.37 8.11 2rloA4 LEU 124 HA 0.00 0.02 0.50 -0.75 4.35 4.12 2rloA4 LEU 124 HB2 0.00 0.17 0.29 -0.04 1.64 2.06 2rloA4 LEU 124 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 2rloA4 LEU 124 HG 0.00 -0.05 0.07 -0.04 1.64 1.63 2rloA4 LEU 124 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2rloA4 LEU 124 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.82 2rloA4 ALA 125 H 0.01 0.45 -0.21 -0.55 8.40 8.10 2rloA4 ALA 125 HA 0.00 0.13 0.53 -0.75 4.34 4.25 2rloA4 ALA 125 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2rloA4 SER 126 H 0.01 0.33 -0.23 -0.55 8.46 8.02 2rloA4 SER 126 HA 0.02 0.03 0.52 -0.75 4.49 4.30 2rloA4 SER 126 HB2 0.02 0.25 0.27 -0.04 3.95 4.46 2rloA4 SER 126 HB3 0.02 -0.11 0.04 -0.04 3.93 3.83 2rloA4 LEU 127 H 0.01 0.43 -0.19 -0.55 8.37 8.07 2rloA4 LEU 127 HA 0.01 -0.01 0.47 -0.75 4.35 4.06 2rloA4 LEU 127 HB2 0.00 0.19 0.24 -0.04 1.64 2.04 2rloA4 LEU 127 HB3 0.00 -0.09 -0.02 -0.04 1.64 1.49 2rloA4 LEU 127 HG 0.00 -0.09 0.05 -0.04 1.64 1.56 2rloA4 LEU 127 HD13 0.00 -0.04 0.07 -0.04 0.93 0.92 2rloA4 LEU 127 HD23 0.00 -0.04 0.11 -0.04 0.89 0.92 2rloA4 GLN 128 H 0.01 0.33 -0.52 -0.55 8.47 7.74 2rloA4 GLN 128 HA 0.00 0.16 0.58 -0.75 4.36 4.35 2rloA4 GLN 128 HB2 0.00 -0.07 0.05 -0.04 2.15 2.10 2rloA4 GLN 128 HB3 0.00 0.00 -0.11 -0.04 2.02 1.87 2rloA4 GLN 128 HG2 0.00 0.02 0.00 -0.04 2.40 2.39 2rloA4 GLN 128 HG3 0.00 0.10 0.12 -0.04 2.39 2.57 2rloA4 GLN 128 HE21 0.00 0.05 0.02 -0.04 6.97 7.01 2rloA4 GLN 128 HE22 -0.00 -0.08 0.00 -0.04 7.69 7.57