============================================================================= 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 -18.270 5.778 6.939 -99.200 -91.000 TRP 22 1.040 -13.219 8.297 -7.697 -99.200 -91.000 TRP6 22 1.020 -11.988 6.310 -7.388 -99.200 -91.000 TYR 26 0.840 -19.815 0.252 6.519 -99.200 -91.000 PHE 34 1.000 -17.196 -13.931 1.070 -99.200 -91.000 TYR 37 0.840 -18.852 -2.550 -3.503 -99.200 -91.000 HIS 38 0.900 -22.472 -4.013 2.753 -99.200 -91.000 TYR 44 0.840 -22.004 -1.693 9.469 -99.200 -91.000 HIS 46 0.900 -30.600 0.716 8.096 -99.200 -91.000 HIS 49 0.900 -28.302 -7.222 -4.021 -99.200 -91.000 PHE 74 1.000 13.308 18.145 1.023 -99.200 -91.000 PHE 90 1.000 -4.966 8.792 0.133 -99.200 -91.000 PHE 92 1.000 -8.321 -0.432 -1.721 -99.200 -91.000 TRP 102 1.040 -16.054 -5.611 -5.740 -99.200 -91.000 TRP6 102 1.020 -16.629 -6.239 -3.541 -99.200 -91.000 HIS 103 0.900 -10.122 2.276 -8.525 -99.200 -91.000 PHE 104 1.000 -14.303 -0.911 -3.032 -99.200 -91.000 PHE 109 1.000 -1.748 9.529 1.004 -99.200 -91.000 TRP 115 1.040 -9.795 -0.529 3.787 -99.200 -91.000 TRP6 115 1.020 -11.563 -2.072 3.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rloA19 ARG 1 HA 0.01 -0.01 0.13 -0.75 4.34 3.71 2rloA19 ARG 1 HB2 0.00 -0.01 0.13 -0.04 1.90 1.99 2rloA19 ARG 1 HB3 0.00 -0.01 0.06 -0.04 1.80 1.80 2rloA19 ARG 1 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.53 2rloA19 ARG 1 HG3 -0.00 0.00 -0.00 -0.04 1.67 1.63 2rloA19 ARG 1 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2rloA19 ARG 1 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2rloA19 ALA 2 H 0.02 0.17 0.07 -0.55 8.40 8.12 2rloA19 ALA 2 HA 0.01 0.25 0.84 -0.75 4.34 4.68 2rloA19 ALA 2 HB3 0.02 -0.03 -0.10 -0.04 1.41 1.27 2rloA19 ILE 3 H 0.01 0.13 0.15 -0.55 8.25 8.00 2rloA19 ILE 3 HA 0.01 0.28 0.96 -0.75 4.18 4.67 2rloA19 ILE 3 HB -0.01 -0.02 0.05 -0.04 1.89 1.86 2rloA19 ILE 3 HG12 -0.00 -0.04 -0.12 -0.04 1.49 1.28 2rloA19 ILE 3 HG13 -0.01 0.02 -0.05 -0.04 1.21 1.13 2rloA19 ILE 3 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.89 2rloA19 ILE 3 HD13 0.00 0.04 -0.22 -0.04 0.88 0.67 2rloA19 PRO 4 HA -0.02 0.01 0.45 -0.51 4.44 4.38 2rloA19 PRO 4 HB2 -0.05 0.02 0.04 -0.04 2.28 2.25 2rloA19 PRO 4 HB3 -0.02 -0.01 -0.00 -0.04 2.02 1.95 2rloA19 PRO 4 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2rloA19 PRO 4 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 2rloA19 PRO 4 HD2 -0.00 0.12 0.19 -0.04 3.68 3.94 2rloA19 PRO 4 HD3 0.02 0.25 0.22 -0.04 3.65 4.09 2rloA19 ILE 5 H -0.11 0.94 0.53 -0.55 8.25 9.06 2rloA19 ILE 5 HA -0.14 0.15 0.69 -0.75 4.18 4.13 2rloA19 ILE 5 HB -0.19 -0.04 -0.10 -0.04 1.89 1.51 2rloA19 ILE 5 HG12 -0.05 -0.10 -0.34 -0.04 1.49 0.96 2rloA19 ILE 5 HG13 -0.05 0.03 -0.19 -0.04 1.21 0.96 2rloA19 ILE 5 HG23 -0.17 -0.01 0.03 -0.04 0.93 0.74 2rloA19 ILE 5 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.65 2rloA19 LYS 6 H -0.33 0.27 0.01 -0.55 8.42 7.81 2rloA19 LYS 6 HA -0.45 0.05 0.35 -0.75 4.32 3.51 2rloA19 LYS 6 HB2 -1.17 0.06 -0.43 -0.04 1.87 0.29 2rloA19 LYS 6 HB3 -3.40 -0.08 -0.01 -0.04 1.79 -1.74 2rloA19 LYS 6 HG2 -1.24 -0.09 -0.11 -0.04 1.46 -0.02 2rloA19 LYS 6 HG3 -0.74 -0.07 -0.04 -0.04 1.46 0.57 2rloA19 LYS 6 HD2 -0.37 0.10 0.21 -0.04 1.69 1.59 2rloA19 LYS 6 HD3 -0.36 0.04 0.06 -0.04 1.68 1.38 2rloA19 LYS 6 HE2 -0.12 -0.05 0.00 -0.04 2.99 2.77 2rloA19 LYS 6 HE3 -0.13 -0.09 -0.01 -0.04 2.99 2.72 2rloA19 GLN 7 H -0.18 0.23 0.05 -0.55 8.47 8.03 2rloA19 GLN 7 HA 0.13 0.38 1.27 -0.75 4.36 5.39 2rloA19 GLN 7 HB2 -0.16 0.05 0.04 -0.04 2.15 2.04 2rloA19 GLN 7 HB3 -0.04 -0.05 -0.04 -0.04 2.02 1.85 2rloA19 GLN 7 HG2 -0.10 -0.06 0.14 -0.04 2.40 2.35 2rloA19 GLN 7 HG3 -0.09 0.02 0.10 -0.04 2.39 2.37 2rloA19 GLN 7 HE21 -0.04 0.00 -0.00 -0.04 6.97 6.89 2rloA19 GLN 7 HE22 -0.00 0.05 0.01 -0.04 7.69 7.70 2rloA19 SER 8 H 0.16 0.64 0.30 -0.55 8.46 9.01 2rloA19 SER 8 HA -0.49 0.10 0.53 -0.75 4.49 3.89 2rloA19 SER 8 HB2 0.15 -0.02 -0.09 -0.04 3.95 3.95 2rloA19 SER 8 HB3 -0.25 -0.10 0.22 -0.04 3.93 3.76 2rloA19 PHE 9 H -0.57 0.11 0.21 -0.55 8.34 7.54 2rloA19 PHE 9 HA -0.11 0.23 0.88 -0.75 4.62 4.87 2rloA19 PHE 9 HB2 -0.01 -0.06 0.14 -0.04 3.15 3.18 2rloA19 PHE 9 HB3 0.01 0.15 0.20 -0.04 3.06 3.38 2rloA19 PHE 9 HD2 0.09 0.03 -0.02 -0.04 7.28 7.34 2rloA19 PHE 9 HE2 0.26 0.01 -0.00 -0.04 7.38 7.61 2rloA19 PHE 9 HZ 0.13 0.02 0.02 -0.04 7.32 7.45 2rloA19 LEU 10 H -0.01 0.37 0.06 -0.55 8.37 8.24 2rloA19 LEU 10 HA -0.12 0.18 0.86 -0.75 4.35 4.52 2rloA19 LEU 10 HB2 -0.52 -0.02 -0.14 -0.04 1.64 0.91 2rloA19 LEU 10 HB3 -0.36 0.03 -0.14 -0.04 1.64 1.13 2rloA19 LEU 10 HG -0.36 -0.03 -0.13 -0.04 1.64 1.07 2rloA19 LEU 10 HD13 -0.78 0.02 -0.38 -0.04 0.93 -0.25 2rloA19 LEU 10 HD23 -0.80 0.00 -0.20 -0.04 0.89 -0.15 2rloA19 LEU 11 H -0.08 0.37 0.24 -0.55 8.37 8.35 2rloA19 LEU 11 HA 0.09 0.41 0.85 -0.75 4.35 4.94 2rloA19 LEU 11 HB2 -0.16 0.14 0.15 -0.04 1.64 1.73 2rloA19 LEU 11 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.59 2rloA19 LEU 11 HG 0.18 -0.06 -0.31 -0.04 1.64 1.40 2rloA19 LEU 11 HD13 -0.01 -0.00 -0.30 -0.04 0.93 0.58 2rloA19 LEU 11 HD23 -0.26 0.01 -0.09 -0.04 0.89 0.51 2rloA19 LYS 12 H 0.17 0.56 0.33 -0.55 8.42 8.93 2rloA19 LYS 12 HA 0.17 0.32 1.12 -0.75 4.32 5.17 2rloA19 LYS 12 HB2 0.25 -0.05 -0.06 -0.04 1.87 1.96 2rloA19 LYS 12 HB3 0.09 -0.01 0.15 -0.04 1.79 1.98 2rloA19 LYS 12 HG2 0.14 -0.07 -0.02 -0.04 1.46 1.46 2rloA19 LYS 12 HG3 -0.07 0.29 -0.16 -0.04 1.46 1.47 2rloA19 LYS 12 HD2 0.15 0.12 0.07 -0.04 1.69 1.98 2rloA19 LYS 12 HD3 -0.10 -0.11 -0.01 -0.04 1.68 1.41 2rloA19 LYS 12 HE2 -0.31 -0.12 0.19 -0.04 2.99 2.71 2rloA19 LYS 12 HE3 -0.25 -0.28 0.25 -0.04 2.99 2.67 2rloA19 ARG 13 H -0.78 0.26 0.13 -0.55 8.46 7.52 2rloA19 ARG 13 HA -1.31 -0.05 0.20 -0.75 4.34 2.42 2rloA19 ARG 13 HB2 -1.72 0.03 0.07 -0.04 1.90 0.23 2rloA19 ARG 13 HB3 -0.67 0.04 -0.10 -0.04 1.80 1.02 2rloA19 ARG 13 HG2 -0.72 -0.10 0.03 -0.04 1.67 0.84 2rloA19 ARG 13 HG3 -2.01 -0.04 -0.04 -0.04 1.67 -0.45 2rloA19 ARG 13 HD2 -0.29 0.05 -0.07 -0.04 3.22 2.86 2rloA19 ARG 13 HD3 -0.55 -0.00 -0.08 -0.04 3.22 2.54 2rloA19 SER 14 H -0.42 0.05 0.27 -0.55 8.46 7.81 2rloA19 SER 14 HA -0.15 0.14 0.86 -0.75 4.49 4.59 2rloA19 SER 14 HB2 -0.09 -0.09 0.10 -0.04 3.95 3.84 2rloA19 SER 14 HB3 -0.11 0.12 0.18 -0.04 3.93 4.08 2rloA19 GLY 15 H -0.24 0.05 0.17 -0.55 8.43 7.86 2rloA19 GLY 15 HA2 -0.13 -0.02 0.26 -0.51 4.01 3.60 2rloA19 GLY 15 HA3 -0.10 0.14 0.53 -0.51 4.01 4.07 2rloA19 ASN 16 H -0.07 0.09 0.05 -0.55 8.53 8.05 2rloA19 ASN 16 HA -0.04 -0.03 0.36 -0.75 4.76 4.29 2rloA19 ASN 16 HB2 -0.05 0.17 -0.54 -0.04 2.88 2.42 2rloA19 ASN 16 HB3 -0.03 -0.18 -0.14 -0.04 2.79 2.40 2rloA19 ASN 16 HD21 -0.01 -0.12 -0.02 -0.04 7.03 6.84 2rloA19 ASN 16 HD22 -0.01 0.05 0.00 -0.04 7.74 7.74 2rloA19 SER 17 H -0.02 0.09 0.09 -0.55 8.46 8.08 2rloA19 SER 17 HA 0.00 0.18 0.58 -0.75 4.49 4.50 2rloA19 SER 17 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2rloA19 SER 17 HB3 0.03 0.06 -0.00 -0.04 3.93 3.97 2rloA19 LEU 18 H 0.00 0.04 0.09 -0.55 8.37 7.95 2rloA19 LEU 18 HA 0.02 0.11 0.41 -0.75 4.35 4.14 2rloA19 LEU 18 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 2rloA19 LEU 18 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 2rloA19 LEU 18 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 2rloA19 LEU 18 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 2rloA19 LEU 18 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2rloA19 ASN 19 H -0.00 -0.07 -0.43 -0.55 8.53 7.48 2rloA19 ASN 19 HA 0.01 0.23 0.81 -0.75 4.76 5.05 2rloA19 ASN 19 HB2 -0.00 -0.10 -0.02 -0.04 2.88 2.71 2rloA19 ASN 19 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 2rloA19 ASN 19 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.91 2rloA19 ASN 19 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 2rloA19 LYS 20 H 0.04 0.23 -0.52 -0.55 8.42 7.62 2rloA19 LYS 20 HA -0.08 0.27 0.40 -0.75 4.32 4.16 2rloA19 LYS 20 HB2 0.14 0.10 0.08 -0.04 1.87 2.15 2rloA19 LYS 20 HB3 0.33 -0.10 -0.07 -0.04 1.79 1.91 2rloA19 LYS 20 HG2 -0.22 -0.18 0.04 -0.04 1.46 1.07 2rloA19 LYS 20 HG3 -0.00 0.16 0.14 -0.04 1.46 1.72 2rloA19 LYS 20 HD2 0.36 0.02 -0.00 -0.04 1.69 2.02 2rloA19 LYS 20 HD3 0.78 -0.07 -0.04 -0.04 1.68 2.31 2rloA19 LYS 20 HE2 0.09 -0.01 0.03 -0.04 2.99 3.05 2rloA19 LYS 20 HE3 0.16 0.02 -0.00 -0.04 2.99 3.13 2rloA19 GLU 21 H -0.25 -0.01 0.09 -0.55 8.60 7.89 2rloA19 GLU 21 HA 0.13 0.05 0.49 -0.75 4.29 4.21 2rloA19 GLU 21 HB2 -0.03 0.17 -0.31 -0.04 2.09 1.88 2rloA19 GLU 21 HB3 -0.04 -0.06 0.13 -0.04 1.99 1.97 2rloA19 GLU 21 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 2rloA19 GLU 21 HG3 0.04 0.01 0.16 -0.04 2.34 2.51 2rloA19 TRP 22 H 0.49 0.16 0.08 -0.55 7.97 8.15 2rloA19 TRP 22 HA -0.08 0.40 0.59 -0.75 4.62 4.78 2rloA19 TRP 22 HB2 -0.10 0.02 -0.07 -0.04 3.23 3.04 2rloA19 TRP 22 HB3 -0.11 -0.08 -0.29 -0.04 3.23 2.71 2rloA19 TRP 22 HD1 -0.09 -0.01 -0.05 -0.04 7.22 7.02 2rloA19 TRP 22 HE1 -0.11 0.05 -0.08 -0.04 10.20 10.03 2rloA19 TRP 22 HE3 -0.21 0.10 -0.65 -0.04 7.59 6.79 2rloA19 TRP 22 HZ2 -0.19 0.01 -0.09 -0.04 7.44 7.13 2rloA19 TRP 22 HZ3 -0.61 0.02 -0.55 -0.04 7.13 5.95 2rloA19 TRP 22 HH2 -1.28 0.02 -0.18 -0.04 7.19 5.71 2rloA19 LYS 23 H 0.11 0.42 0.28 -0.55 8.42 8.68 2rloA19 LYS 23 HA 0.05 0.17 0.95 -0.75 4.32 4.74 2rloA19 LYS 23 HB2 0.01 0.10 0.07 -0.04 1.87 2.00 2rloA19 LYS 23 HB3 0.01 0.11 0.01 -0.04 1.79 1.87 2rloA19 LYS 23 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 2rloA19 LYS 23 HG3 0.01 -0.02 0.11 -0.04 1.46 1.52 2rloA19 LYS 23 HD2 -0.01 0.06 -0.15 -0.04 1.69 1.55 2rloA19 LYS 23 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2rloA19 LYS 23 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.90 2rloA19 LYS 23 HE3 0.02 0.00 -0.44 -0.04 2.99 2.53 2rloA19 LYS 24 H 0.00 0.11 0.19 -0.55 8.42 8.17 2rloA19 LYS 24 HA 0.01 0.04 0.53 -0.75 4.32 4.15 2rloA19 LYS 24 HB2 -0.04 -0.03 0.24 -0.04 1.87 2.00 2rloA19 LYS 24 HB3 -0.09 -0.00 0.07 -0.04 1.79 1.72 2rloA19 LYS 24 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 2rloA19 LYS 24 HG3 -0.03 0.01 0.07 -0.04 1.46 1.46 2rloA19 LYS 24 HD2 -0.18 -0.03 0.04 -0.04 1.69 1.48 2rloA19 LYS 24 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2rloA19 LYS 24 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 2rloA19 LYS 24 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2rloA19 LYS 25 H 0.02 0.43 0.47 -0.55 8.42 8.79 2rloA19 LYS 25 HA 0.03 0.54 0.98 -0.75 4.32 5.11 2rloA19 LYS 25 HB2 -0.05 0.03 0.03 -0.04 1.87 1.84 2rloA19 LYS 25 HB3 0.04 -0.07 0.09 -0.04 1.79 1.80 2rloA19 LYS 25 HG2 0.04 0.12 -0.37 -0.04 1.46 1.21 2rloA19 LYS 25 HG3 0.10 -0.08 -0.06 -0.04 1.46 1.37 2rloA19 LYS 25 HD2 0.31 -0.04 -0.09 -0.04 1.69 1.83 2rloA19 LYS 25 HD3 0.11 0.01 -0.15 -0.04 1.68 1.60 2rloA19 LYS 25 HE2 -0.03 -0.08 -0.07 -0.04 2.99 2.77 2rloA19 LYS 25 HE3 -0.01 0.15 0.09 -0.04 2.99 3.18 2rloA19 TYR 26 H 0.11 0.59 0.13 -0.55 8.29 8.57 2rloA19 TYR 26 HA 0.16 0.15 0.90 -0.75 4.56 5.01 2rloA19 TYR 26 HB2 0.08 -0.12 -0.46 -0.04 3.06 2.52 2rloA19 TYR 26 HB3 0.07 -0.03 -0.03 -0.04 2.98 2.95 2rloA19 TYR 26 HD2 0.24 -0.05 -0.23 -0.04 7.15 7.07 2rloA19 TYR 26 HE2 -0.19 0.02 -0.14 -0.04 6.85 6.50 2rloA19 VAL 27 H -0.26 0.71 0.33 -0.55 8.24 8.47 2rloA19 VAL 27 HA 0.16 0.29 1.21 -0.75 4.13 5.04 2rloA19 VAL 27 HB -0.87 -0.06 -0.05 -0.04 2.12 1.09 2rloA19 VAL 27 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 2rloA19 VAL 27 HG23 -0.82 -0.03 -0.19 -0.04 0.95 -0.13 2rloA19 THR 28 H 0.42 0.82 0.29 -0.55 8.28 9.26 2rloA19 THR 28 HA 0.32 0.21 1.11 -0.75 4.39 5.27 2rloA19 THR 28 HB 0.30 0.00 0.07 -0.04 4.32 4.65 2rloA19 THR 28 HG23 0.11 -0.00 -0.20 -0.04 1.22 1.09 2rloA19 LEU 29 H -0.11 0.96 0.29 -0.55 8.37 8.96 2rloA19 LEU 29 HA 0.22 0.16 0.87 -0.75 4.35 4.84 2rloA19 LEU 29 HB2 -0.79 0.07 0.14 -0.04 1.64 1.01 2rloA19 LEU 29 HB3 -0.30 -0.09 0.01 -0.04 1.64 1.22 2rloA19 LEU 29 HG 0.05 -0.05 -0.14 -0.04 1.64 1.45 2rloA19 LEU 29 HD13 0.06 0.05 -0.19 -0.04 0.93 0.81 2rloA19 LEU 29 HD23 0.60 -0.01 -0.08 -0.04 0.89 1.35 2rloA19 SER 30 H 0.14 0.55 0.32 -0.55 8.46 8.93 2rloA19 SER 30 HA 0.02 0.08 0.86 -0.75 4.49 4.70 2rloA19 SER 30 HB2 0.12 0.07 -0.10 -0.04 3.95 4.00 2rloA19 SER 30 HB3 0.16 0.14 0.08 -0.04 3.93 4.27 2rloA19 SER 31 H 0.02 0.31 0.05 -0.55 8.46 8.30 2rloA19 SER 31 HA 0.01 0.14 0.52 -0.75 4.49 4.41 2rloA19 SER 31 HB2 -0.01 0.33 0.28 -0.04 3.95 4.52 2rloA19 SER 31 HB3 0.01 -0.11 0.16 -0.04 3.93 3.95 2rloA19 ASN 32 H 0.07 -0.03 -0.71 -0.55 8.53 7.31 2rloA19 ASN 32 HA 0.03 0.24 0.57 -0.75 4.76 4.85 2rloA19 ASN 32 HB2 -0.02 0.07 0.09 -0.04 2.88 2.98 2rloA19 ASN 32 HB3 0.02 0.02 -0.03 -0.04 2.79 2.75 2rloA19 ASN 32 HD21 0.02 0.07 -0.05 -0.04 7.03 7.03 2rloA19 ASN 32 HD22 0.11 0.01 -0.07 -0.04 7.74 7.74 2rloA19 GLY 33 H 0.07 0.17 -0.73 -0.55 8.43 7.39 2rloA19 GLY 33 HA2 0.08 0.04 0.26 -0.51 4.01 3.88 2rloA19 GLY 33 HA3 0.10 0.10 0.31 -0.51 4.01 4.02 2rloA19 PHE 34 H 0.22 0.15 -0.27 -0.55 8.34 7.88 2rloA19 PHE 34 HA 0.04 0.13 0.82 -0.75 4.62 4.86 2rloA19 PHE 34 HB2 0.07 0.08 -0.28 -0.04 3.15 2.97 2rloA19 PHE 34 HB3 0.11 -0.04 -0.15 -0.04 3.06 2.95 2rloA19 PHE 34 HD2 0.08 0.14 -0.10 -0.04 7.28 7.37 2rloA19 PHE 34 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 2rloA19 PHE 34 HZ 0.06 -0.00 -0.07 -0.04 7.32 7.26 2rloA19 LEU 35 H -0.22 0.52 0.14 -0.55 8.37 8.27 2rloA19 LEU 35 HA 0.27 0.13 0.95 -0.75 4.35 4.94 2rloA19 LEU 35 HB2 0.13 -0.01 -0.03 -0.04 1.64 1.68 2rloA19 LEU 35 HB3 -0.19 0.14 0.13 -0.04 1.64 1.68 2rloA19 LEU 35 HG 0.21 -0.05 -0.28 -0.04 1.64 1.47 2rloA19 LEU 35 HD13 0.63 -0.00 -0.19 -0.04 0.93 1.33 2rloA19 LEU 35 HD23 0.18 0.00 -0.12 -0.04 0.89 0.91 2rloA19 LEU 36 H 0.43 0.46 0.24 -0.55 8.37 8.95 2rloA19 LEU 36 HA 0.58 0.41 1.17 -0.75 4.35 5.76 2rloA19 LEU 36 HB2 0.48 -0.09 0.03 -0.04 1.64 2.01 2rloA19 LEU 36 HB3 0.36 0.08 -0.03 -0.04 1.64 2.02 2rloA19 LEU 36 HG 0.39 -0.12 -0.46 -0.04 1.64 1.41 2rloA19 LEU 36 HD13 0.33 0.00 0.04 -0.04 0.93 1.26 2rloA19 LEU 36 HD23 0.38 0.02 -0.13 -0.04 0.89 1.12 2rloA19 TYR 37 H 0.19 0.79 0.25 -0.55 8.29 8.96 2rloA19 TYR 37 HA 0.18 0.28 0.92 -0.75 4.56 5.20 2rloA19 TYR 37 HB2 -0.38 -0.03 -0.06 -0.04 3.06 2.55 2rloA19 TYR 37 HB3 0.04 -0.03 -0.39 -0.04 2.98 2.55 2rloA19 TYR 37 HD2 -1.08 0.03 -0.14 -0.04 7.15 5.92 2rloA19 TYR 37 HE2 -0.69 0.01 -0.10 -0.04 6.85 6.04 2rloA19 HIS 38 H 0.37 0.78 0.35 -0.55 8.41 9.37 2rloA19 HIS 38 HA -0.34 0.12 1.01 -0.75 4.63 4.67 2rloA19 HIS 38 HB2 0.04 0.05 0.03 -0.04 3.26 3.34 2rloA19 HIS 38 HB3 -0.04 -0.09 0.11 -0.04 3.20 3.14 2rloA19 HIS 38 HD2 0.06 0.01 -0.25 -0.04 6.97 6.74 2rloA19 HIS 38 HE1 0.27 0.03 -0.19 -0.04 7.75 7.81 2rloA19 PRO 39 HA -0.08 0.13 0.41 -0.51 4.44 4.38 2rloA19 PRO 39 HB2 -0.03 -0.08 0.10 -0.04 2.28 2.22 2rloA19 PRO 39 HB3 -0.05 0.10 0.11 -0.04 2.02 2.14 2rloA19 PRO 39 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 2rloA19 PRO 39 HG3 -0.10 0.11 0.13 -0.04 2.03 2.13 2rloA19 PRO 39 HD2 0.03 0.02 0.24 -0.04 3.68 3.92 2rloA19 PRO 39 HD3 -0.19 0.15 0.27 -0.04 3.65 3.84 2rloA19 SER 40 H 0.01 0.06 -0.10 -0.55 8.46 7.88 2rloA19 SER 40 HA 0.01 0.28 0.46 -0.75 4.49 4.49 2rloA19 SER 40 HB2 -0.05 -0.16 -0.01 -0.04 3.95 3.69 2rloA19 SER 40 HB3 -0.08 -0.02 0.16 -0.04 3.93 3.96 2rloA19 ILE 41 H -0.09 0.27 0.10 -0.55 8.25 7.98 2rloA19 ILE 41 HA -0.29 0.13 0.44 -0.75 4.18 3.70 2rloA19 ILE 41 HB -0.06 0.01 0.13 -0.04 1.89 1.93 2rloA19 ILE 41 HG12 0.10 0.07 0.02 -0.04 1.49 1.64 2rloA19 ILE 41 HG13 0.36 0.02 -0.00 -0.04 1.21 1.54 2rloA19 ILE 41 HG23 0.09 0.03 -0.10 -0.04 0.93 0.91 2rloA19 ILE 41 HD13 -0.70 0.01 0.02 -0.04 0.88 0.17 2rloA19 ASN 42 H -0.05 0.14 -0.08 -0.55 8.53 8.00 2rloA19 ASN 42 HA 0.19 0.10 0.32 -0.75 4.76 4.62 2rloA19 ASN 42 HB2 -0.10 -0.03 -0.01 -0.04 2.88 2.70 2rloA19 ASN 42 HB3 -0.31 0.09 0.00 -0.04 2.79 2.53 2rloA19 ASN 42 HD21 -0.22 0.04 -0.00 -0.04 7.03 6.81 2rloA19 ASN 42 HD22 -0.08 0.04 0.01 -0.04 7.74 7.67 2rloA19 ASP 43 H -0.04 0.08 -0.86 -0.55 8.40 7.03 2rloA19 ASP 43 HA 0.03 0.11 0.50 -0.75 4.63 4.51 2rloA19 ASP 43 HB2 0.07 0.23 0.09 -0.04 2.71 3.06 2rloA19 ASP 43 HB3 0.17 -0.04 0.06 -0.04 2.70 2.85 2rloA19 TYR 44 H -0.19 0.24 -0.03 -0.55 8.29 7.76 2rloA19 TYR 44 HA -0.57 0.11 0.44 -0.75 4.56 3.78 2rloA19 TYR 44 HB2 -0.83 -0.01 -0.01 -0.04 3.06 2.17 2rloA19 TYR 44 HB3 -1.18 -0.04 0.18 -0.04 2.98 1.90 2rloA19 TYR 44 HD2 -0.32 -0.04 -0.04 -0.04 7.15 6.71 2rloA19 TYR 44 HE2 0.06 -0.00 -0.08 -0.04 6.85 6.79 2rloA19 ILE 45 H -0.30 0.62 0.04 -0.55 8.25 8.05 2rloA19 ILE 45 HA -0.80 0.06 0.33 -0.75 4.18 3.01 2rloA19 ILE 45 HB -0.07 -0.07 0.05 -0.04 1.89 1.76 2rloA19 ILE 45 HG12 -0.25 0.04 -0.01 -0.04 1.49 1.22 2rloA19 ILE 45 HG13 -0.19 -0.04 -0.00 -0.04 1.21 0.94 2rloA19 ILE 45 HG23 -0.64 0.02 -0.18 -0.04 0.93 0.08 2rloA19 ILE 45 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 2rloA19 HIS 46 H 0.09 0.21 -0.16 -0.55 8.41 8.00 2rloA19 HIS 46 HA -0.10 0.06 0.44 -0.75 4.63 4.28 2rloA19 HIS 46 HB2 -0.06 0.12 0.06 -0.04 3.26 3.34 2rloA19 HIS 46 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.11 2rloA19 HIS 46 HD2 -0.05 0.02 -0.00 -0.04 6.97 6.89 2rloA19 HIS 46 HE1 -0.06 -0.06 -0.01 -0.04 7.75 7.58 2rloA19 SER 47 H -0.03 -0.01 -0.73 -0.55 8.46 7.14 2rloA19 SER 47 HA 0.07 0.06 0.37 -0.75 4.49 4.24 2rloA19 SER 47 HB2 0.03 0.09 0.41 -0.04 3.95 4.44 2rloA19 SER 47 HB3 0.07 -0.06 0.09 -0.04 3.93 3.99 2rloA19 THR 48 H 0.14 0.27 0.16 -0.55 8.28 8.30 2rloA19 THR 48 HA 0.04 0.22 0.55 -0.75 4.39 4.45 2rloA19 THR 48 HB 0.02 -0.07 0.19 -0.04 4.32 4.41 2rloA19 THR 48 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 2rloA19 HIS 49 H 0.07 0.05 0.11 -0.55 8.41 8.10 2rloA19 HIS 49 HA 0.01 0.10 0.33 -0.75 4.63 4.31 2rloA19 HIS 49 HB2 -0.04 -0.07 0.17 -0.04 3.26 3.29 2rloA19 HIS 49 HB3 -0.08 -0.02 -0.03 -0.04 3.20 3.03 2rloA19 HIS 49 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.90 2rloA19 HIS 49 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2rloA19 GLY 50 H 0.01 -0.12 -0.22 -0.55 8.43 7.55 2rloA19 GLY 50 HA2 -1.00 -0.12 0.23 -0.51 4.01 2.61 2rloA19 GLY 50 HA3 -0.34 0.17 0.21 -0.51 4.01 3.54 2rloA19 LYS 51 H -0.53 0.28 0.17 -0.55 8.42 7.78 2rloA19 LYS 51 HA -0.00 0.10 0.52 -0.75 4.32 4.18 2rloA19 LYS 51 HB2 -0.75 0.15 0.23 -0.04 1.87 1.46 2rloA19 LYS 51 HB3 -0.22 -0.03 -0.05 -0.04 1.79 1.45 2rloA19 LYS 51 HG2 -0.19 -0.02 -0.01 -0.04 1.46 1.19 2rloA19 LYS 51 HG3 -0.10 -0.01 -0.00 -0.04 1.46 1.30 2rloA19 LYS 51 HD2 0.48 -0.02 -0.06 -0.04 1.69 2.06 2rloA19 LYS 51 HD3 0.22 -0.01 0.09 -0.04 1.68 1.94 2rloA19 LYS 51 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2rloA19 LYS 51 HE3 0.17 -0.02 -0.01 -0.04 2.99 3.09 2rloA19 GLU 52 H 0.32 0.20 0.21 -0.55 8.60 8.78 2rloA19 GLU 52 HA 0.51 0.34 1.01 -0.75 4.29 5.40 2rloA19 GLU 52 HB2 0.24 0.02 0.06 -0.04 2.09 2.37 2rloA19 GLU 52 HB3 -0.22 -0.05 -0.13 -0.04 1.99 1.56 2rloA19 GLU 52 HG2 0.48 -0.05 -0.19 -0.04 2.34 2.54 2rloA19 GLU 52 HG3 0.30 0.06 -0.34 -0.04 2.34 2.31 2rloA19 MET 53 H -0.32 0.81 0.27 -0.55 8.47 8.69 2rloA19 MET 53 HA -0.38 0.11 0.99 -0.75 4.52 4.48 2rloA19 MET 53 HB2 -1.43 -0.01 -0.08 -0.04 2.15 0.59 2rloA19 MET 53 HB3 -1.77 0.03 0.04 -0.04 2.03 0.29 2rloA19 MET 53 HG2 -0.57 -0.04 -0.27 -0.04 2.63 1.71 2rloA19 MET 53 HG3 -0.47 0.09 -0.29 -0.04 2.56 1.85 2rloA19 MET 53 HE3 -2.03 0.00 -0.11 -0.04 2.10 -0.08 2rloA19 ASP 54 H -0.30 0.12 0.13 -0.55 8.40 7.81 2rloA19 ASP 54 HA -0.29 0.15 0.49 -0.75 4.63 4.22 2rloA19 ASP 54 HB2 -0.07 -0.07 0.18 -0.04 2.71 2.71 2rloA19 ASP 54 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 2rloA19 LEU 55 H 0.02 0.58 0.26 -0.55 8.37 8.68 2rloA19 LEU 55 HA -0.08 0.13 0.59 -0.75 4.35 4.23 2rloA19 LEU 55 HB2 0.05 0.12 -0.16 -0.04 1.64 1.61 2rloA19 LEU 55 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 2rloA19 LEU 55 HG -0.07 0.05 -0.22 -0.04 1.64 1.35 2rloA19 LEU 55 HD13 0.06 -0.06 -0.31 -0.04 0.93 0.59 2rloA19 LEU 55 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.78 2rloA19 LEU 56 H -0.01 -0.03 -0.53 -0.55 8.37 7.25 2rloA19 LEU 56 HA 0.01 0.22 0.63 -0.75 4.35 4.46 2rloA19 LEU 56 HB2 0.04 -0.06 0.08 -0.04 1.64 1.66 2rloA19 LEU 56 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 2rloA19 LEU 56 HG 0.03 0.05 0.02 -0.04 1.64 1.70 2rloA19 LEU 56 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 2rloA19 LEU 56 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2rloA19 ARG 57 H -0.03 0.02 -0.10 -0.55 8.46 7.80 2rloA19 ARG 57 HA -0.02 0.30 0.86 -0.75 4.34 4.73 2rloA19 ARG 57 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.80 2rloA19 ARG 57 HB3 -0.03 -0.10 0.20 -0.04 1.80 1.84 2rloA19 ARG 57 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 2rloA19 ARG 57 HG3 -0.02 0.03 0.00 -0.04 1.67 1.64 2rloA19 ARG 57 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 2rloA19 ARG 57 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.19 2rloA19 THR 58 H -0.04 0.24 -0.36 -0.55 8.28 7.56 2rloA19 THR 58 HA -0.08 0.30 0.99 -0.75 4.39 4.84 2rloA19 THR 58 HB -0.10 -0.02 -0.09 -0.04 4.32 4.06 2rloA19 THR 58 HG23 -0.20 -0.03 -0.20 -0.04 1.22 0.75 2rloA19 THR 59 H -0.08 0.66 0.35 -0.55 8.28 8.67 2rloA19 THR 59 HA -0.03 0.20 0.89 -0.75 4.39 4.69 2rloA19 THR 59 HB -0.03 -0.02 -0.09 -0.04 4.32 4.13 2rloA19 THR 59 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.13 2rloA19 VAL 60 H -0.01 0.23 0.16 -0.55 8.24 8.07 2rloA19 VAL 60 HA 0.02 0.43 1.15 -0.75 4.13 4.97 2rloA19 VAL 60 HB -0.01 -0.03 -0.09 -0.04 2.12 1.96 2rloA19 VAL 60 HG13 -0.01 0.01 0.08 -0.04 0.97 1.01 2rloA19 VAL 60 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2rloA19 LYS 61 H 0.04 0.45 0.32 -0.55 8.42 8.67 2rloA19 LYS 61 HA 0.04 0.12 0.69 -0.75 4.32 4.41 2rloA19 LYS 61 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 2rloA19 LYS 61 HB3 0.00 0.09 -0.13 -0.04 1.79 1.71 2rloA19 LYS 61 HG2 -0.02 -0.09 -0.13 -0.04 1.46 1.18 2rloA19 LYS 61 HG3 -0.03 0.04 -0.24 -0.04 1.46 1.19 2rloA19 LYS 61 HD2 -0.02 0.01 -0.13 -0.04 1.69 1.51 2rloA19 LYS 61 HD3 -0.01 0.04 -0.15 -0.04 1.68 1.51 2rloA19 LYS 61 HE2 -0.03 -0.03 -0.24 -0.04 2.99 2.66 2rloA19 LYS 61 HE3 -0.04 -0.04 -0.21 -0.04 2.99 2.66 2rloA19 VAL 62 H 0.05 0.16 0.22 -0.55 8.24 8.12 2rloA19 VAL 62 HA 0.07 0.14 0.97 -0.75 4.13 4.56 2rloA19 VAL 62 HB 0.11 0.09 0.22 -0.04 2.12 2.51 2rloA19 VAL 62 HG13 0.16 -0.06 0.03 -0.04 0.97 1.05 2rloA19 VAL 62 HG23 0.07 0.04 0.04 -0.04 0.95 1.06 2rloA19 PRO 63 HA 0.00 0.10 0.34 -0.51 4.44 4.37 2rloA19 PRO 63 HB2 0.12 -0.12 0.14 -0.04 2.28 2.38 2rloA19 PRO 63 HB3 0.10 0.05 0.06 -0.04 2.02 2.19 2rloA19 PRO 63 HG2 0.16 -0.03 -0.01 -0.04 2.03 2.11 2rloA19 PRO 63 HG3 0.43 0.03 -0.01 -0.04 2.03 2.43 2rloA19 PRO 63 HD2 0.13 0.33 0.27 -0.04 3.68 4.37 2rloA19 PRO 63 HD3 0.00 0.09 0.03 -0.04 3.65 3.73 2rloA19 GLY 64 H 0.06 0.08 0.09 -0.55 8.43 8.11 2rloA19 GLY 64 HA2 0.04 0.24 0.66 -0.51 4.01 4.44 2rloA19 GLY 64 HA3 0.04 -0.04 0.34 -0.51 4.01 3.84 2rloA19 LYS 65 H 0.08 -0.06 -0.56 -0.55 8.42 7.33 2rloA19 LYS 65 HA 0.06 -0.02 0.27 -0.75 4.32 3.87 2rloA19 LYS 65 HB2 0.04 -0.07 0.07 -0.04 1.87 1.87 2rloA19 LYS 65 HB3 0.09 -0.10 0.01 -0.04 1.79 1.75 2rloA19 LYS 65 HG2 0.08 0.42 -0.38 -0.04 1.46 1.54 2rloA19 LYS 65 HG3 0.06 -0.01 -0.13 -0.04 1.46 1.34 2rloA19 LYS 65 HD2 0.11 -0.09 -0.02 -0.04 1.69 1.65 2rloA19 LYS 65 HD3 0.09 -0.07 -0.25 -0.04 1.68 1.40 2rloA19 LYS 65 HE2 0.09 0.02 -0.04 -0.04 2.99 3.03 2rloA19 LYS 65 HE3 0.10 0.13 -0.07 -0.04 2.99 3.11 2rloA19 ARG 66 H 0.05 -0.02 0.09 -0.55 8.46 8.02 2rloA19 ARG 66 HA 0.04 0.10 0.37 -0.75 4.34 4.10 2rloA19 ARG 66 HB2 0.04 -0.07 0.07 -0.04 1.90 1.90 2rloA19 ARG 66 HB3 0.06 0.10 -0.05 -0.04 1.80 1.87 2rloA19 ARG 66 HG2 0.04 -0.06 -0.01 -0.04 1.67 1.60 2rloA19 ARG 66 HG3 0.04 0.05 0.07 -0.04 1.67 1.78 2rloA19 ARG 66 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 2rloA19 ARG 66 HD3 0.03 -0.07 0.04 -0.04 3.22 3.18 2rloA19 PRO 67 HA 0.06 0.13 0.41 -0.51 4.44 4.54 2rloA19 PRO 67 HB2 0.05 -0.07 0.07 -0.04 2.28 2.29 2rloA19 PRO 67 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 2rloA19 PRO 67 HG2 0.05 0.01 0.15 -0.04 2.03 2.19 2rloA19 PRO 67 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 2rloA19 PRO 67 HD2 0.05 0.03 0.20 -0.04 3.68 3.91 2rloA19 PRO 67 HD3 0.04 0.16 0.18 -0.04 3.65 3.99 2rloA19 PRO 68 HA 0.22 0.25 0.54 -0.51 4.44 4.93 2rloA19 PRO 68 HB2 0.28 -0.14 0.25 -0.04 2.28 2.64 2rloA19 PRO 68 HB3 0.24 0.38 0.21 -0.04 2.02 2.81 2rloA19 PRO 68 HG2 0.12 -0.07 0.05 -0.04 2.03 2.09 2rloA19 PRO 68 HG3 0.14 0.04 0.11 -0.04 2.03 2.28 2rloA19 PRO 68 HD2 0.08 0.01 0.11 -0.04 3.68 3.83 2rloA19 PRO 68 HD3 0.09 0.35 0.24 -0.04 3.65 4.29 2rloA19 ARG 69 H 0.06 0.37 -0.68 -0.55 8.46 7.65 2rloA19 ARG 69 HA -0.01 0.08 0.64 -0.75 4.34 4.30 2rloA19 ARG 69 HB2 0.02 0.08 0.06 -0.04 1.90 2.02 2rloA19 ARG 69 HB3 0.00 -0.09 0.15 -0.04 1.80 1.82 2rloA19 ARG 69 HG2 0.01 0.04 -0.04 -0.04 1.67 1.64 2rloA19 ARG 69 HG3 0.01 0.05 0.00 -0.04 1.67 1.69 2rloA19 ARG 69 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 2rloA19 ARG 69 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.09 2rloA19 ALA 70 H -0.16 0.40 0.08 -0.55 8.40 8.18 2rloA19 ALA 70 HA -0.18 0.13 0.24 -0.75 4.34 3.78 2rloA19 ALA 70 HB3 -0.65 0.01 0.01 -0.04 1.41 0.74 2rloA19 ILE 71 H -0.11 0.06 -0.24 -0.55 8.25 7.41 2rloA19 ILE 71 HA -0.07 0.09 0.40 -0.75 4.18 3.85 2rloA19 ILE 71 HB -0.05 0.01 -0.02 -0.04 1.89 1.79 2rloA19 ILE 71 HG12 -0.08 -0.07 0.05 -0.04 1.49 1.35 2rloA19 ILE 71 HG13 -0.05 0.05 0.01 -0.04 1.21 1.17 2rloA19 ILE 71 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 2rloA19 ILE 71 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.72 2rloA19 SER 72 H -0.03 0.15 -0.52 -0.55 8.46 7.51 2rloA19 SER 72 HA 0.01 0.10 0.66 -0.75 4.49 4.51 2rloA19 SER 72 HB2 -0.00 -0.09 0.07 -0.04 3.95 3.89 2rloA19 SER 72 HB3 0.02 0.08 0.23 -0.04 3.93 4.22 2rloA19 ALA 73 H 0.04 0.41 -0.52 -0.55 8.40 7.78 2rloA19 ALA 73 HA 0.04 0.17 0.60 -0.75 4.34 4.39 2rloA19 ALA 73 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2rloA19 PHE 74 H 0.20 0.05 -0.59 -0.55 8.34 7.44 2rloA19 PHE 74 HA -0.01 0.03 0.37 -0.75 4.62 4.26 2rloA19 PHE 74 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 2rloA19 PHE 74 HB3 -0.00 0.01 0.16 -0.04 3.06 3.19 2rloA19 PHE 74 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.22 2rloA19 PHE 74 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 2rloA19 PHE 74 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 2rloA19 GLY 75 H -0.09 0.36 0.43 -0.55 8.43 8.58 2rloA19 GLY 75 HA2 -0.07 0.14 0.79 -0.51 4.01 4.36 2rloA19 GLY 75 HA3 -0.03 0.02 0.22 -0.51 4.01 3.71 2rloA19 PRO 76 HA -0.10 0.01 0.46 -0.51 4.44 4.29 2rloA19 PRO 76 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.18 2rloA19 PRO 76 HB3 -0.07 0.03 0.09 -0.04 2.02 2.02 2rloA19 PRO 76 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 2rloA19 PRO 76 HG3 -0.04 0.04 0.08 -0.04 2.03 2.08 2rloA19 PRO 76 HD2 -0.04 0.11 0.22 -0.04 3.68 3.94 2rloA19 PRO 76 HD3 -0.07 0.15 0.16 -0.04 3.65 3.84 2rloA19 SER 77 H -0.06 0.11 0.08 -0.55 8.46 8.05 2rloA19 SER 77 HA -0.02 0.04 0.36 -0.75 4.49 4.11 2rloA19 SER 77 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.07 2rloA19 SER 77 HB3 -0.02 0.14 0.13 -0.04 3.93 4.14 2rloA19 ALA 78 H -0.03 0.10 0.10 -0.55 8.40 8.03 2rloA19 ALA 78 HA -0.02 0.20 0.74 -0.75 4.34 4.50 2rloA19 ALA 78 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2rloA19 SER 79 H -0.01 0.02 -0.09 -0.55 8.46 7.82 2rloA19 SER 79 HA -0.01 0.13 0.57 -0.75 4.49 4.42 2rloA19 SER 79 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.79 2rloA19 SER 79 HB3 -0.01 0.00 0.12 -0.04 3.93 4.00 2rloA19 GLY 80 H -0.00 0.22 0.00 -0.55 8.43 8.10 2rloA19 GLY 80 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 2rloA19 GLY 80 HA3 -0.00 0.22 0.82 -0.51 4.01 4.53 2rloA19 SER 81 H -0.00 0.21 0.19 -0.55 8.46 8.31 2rloA19 SER 81 HA 0.00 0.23 0.87 -0.75 4.49 4.84 2rloA19 SER 81 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 2rloA19 SER 81 HB3 0.00 0.05 -0.10 -0.04 3.93 3.85 2rloA19 ALA 82 H 0.00 0.26 0.18 -0.55 8.40 8.30 2rloA19 ALA 82 HA 0.00 0.16 0.84 -0.75 4.34 4.58 2rloA19 ALA 82 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2rloA19 GLY 83 H 0.00 0.20 0.05 -0.55 8.43 8.14 2rloA19 GLY 83 HA2 0.01 0.15 0.61 -0.51 4.01 4.27 2rloA19 GLY 83 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 2rloA19 GLN 84 H 0.01 0.33 -0.38 -0.55 8.47 7.88 2rloA19 GLN 84 HA 0.01 0.13 0.58 -0.75 4.36 4.33 2rloA19 GLN 84 HB2 0.01 0.01 0.16 -0.04 2.15 2.29 2rloA19 GLN 84 HB3 0.01 0.04 0.03 -0.04 2.02 2.06 2rloA19 GLN 84 HG2 0.01 0.01 -0.07 -0.04 2.40 2.31 2rloA19 GLN 84 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 2rloA19 GLN 84 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 2rloA19 GLN 84 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2rloA19 ALA 85 H 0.02 0.16 0.15 -0.55 8.40 8.19 2rloA19 ALA 85 HA 0.02 0.23 0.83 -0.75 4.34 4.66 2rloA19 ALA 85 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 2rloA19 GLU 86 H 0.02 0.21 0.02 -0.55 8.60 8.30 2rloA19 GLU 86 HA 0.03 0.14 0.74 -0.75 4.29 4.45 2rloA19 GLU 86 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2rloA19 GLU 86 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.93 2rloA19 GLU 86 HG2 0.01 0.02 -0.14 -0.04 2.34 2.19 2rloA19 GLU 86 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 2rloA19 GLU 87 H 0.07 0.35 -0.01 -0.55 8.60 8.46 2rloA19 GLU 87 HA 0.10 0.13 0.27 -0.75 4.29 4.05 2rloA19 GLU 87 HB2 0.09 -0.02 0.04 -0.04 2.09 2.16 2rloA19 GLU 87 HB3 0.10 0.04 -0.06 -0.04 1.99 2.03 2rloA19 GLU 87 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 2rloA19 GLU 87 HG3 0.05 -0.01 -0.02 -0.04 2.34 2.32 2rloA19 GLU 88 H 0.15 0.01 -0.53 -0.55 8.60 7.69 2rloA19 GLU 88 HA 0.73 0.11 0.45 -0.75 4.29 4.83 2rloA19 GLU 88 HB2 0.14 0.00 0.09 -0.04 2.09 2.29 2rloA19 GLU 88 HB3 0.39 -0.01 0.11 -0.04 1.99 2.45 2rloA19 GLU 88 HG2 0.35 -0.00 -0.00 -0.04 2.34 2.65 2rloA19 GLU 88 HG3 0.32 -0.01 -0.12 -0.04 2.34 2.50 2rloA19 ASN 89 H 0.28 0.59 -0.48 -0.55 8.53 8.37 2rloA19 ASN 89 HA -0.29 0.12 0.87 -0.75 4.76 4.70 2rloA19 ASN 89 HB2 -0.06 -0.08 -0.05 -0.04 2.88 2.65 2rloA19 ASN 89 HB3 -0.03 0.07 -0.09 -0.04 2.79 2.70 2rloA19 ASN 89 HD21 0.10 0.40 -0.00 -0.04 7.03 7.48 2rloA19 ASN 89 HD22 0.11 0.01 -0.24 -0.04 7.74 7.58 2rloA19 PHE 90 H -0.88 0.26 -0.02 -0.55 8.34 7.15 2rloA19 PHE 90 HA -0.00 0.21 0.94 -0.75 4.62 5.01 2rloA19 PHE 90 HB2 -0.04 -0.08 -0.01 -0.04 3.15 2.98 2rloA19 PHE 90 HB3 0.01 0.07 -0.01 -0.04 3.06 3.10 2rloA19 PHE 90 HD2 -0.51 -0.08 -0.40 -0.04 7.28 6.25 2rloA19 PHE 90 HE2 -0.61 -0.09 -0.50 -0.04 7.38 6.14 2rloA19 PHE 90 HZ -0.40 0.00 -0.06 -0.04 7.32 6.82 2rloA19 GLU 91 H 0.12 0.31 0.12 -0.55 8.60 8.60 2rloA19 GLU 91 HA -0.08 0.03 1.01 -0.75 4.29 4.50 2rloA19 GLU 91 HB2 0.26 -0.03 0.02 -0.04 2.09 2.30 2rloA19 GLU 91 HB3 0.06 0.12 0.04 -0.04 1.99 2.17 2rloA19 GLU 91 HG2 -0.65 0.00 -0.15 -0.04 2.34 1.50 2rloA19 GLU 91 HG3 -0.47 0.12 -0.70 -0.04 2.34 1.26 2rloA19 PHE 92 H -0.22 0.37 0.32 -0.55 8.34 8.25 2rloA19 PHE 92 HA 0.08 0.22 0.97 -0.75 4.62 5.13 2rloA19 PHE 92 HB2 0.09 0.05 0.01 -0.04 3.15 3.26 2rloA19 PHE 92 HB3 0.13 -0.03 -0.11 -0.04 3.06 3.01 2rloA19 PHE 92 HD2 0.13 0.04 -0.29 -0.04 7.28 7.12 2rloA19 PHE 92 HE2 0.17 -0.02 -0.14 -0.04 7.38 7.36 2rloA19 PHE 92 HZ -0.26 -0.01 -0.15 -0.04 7.32 6.86 2rloA19 LEU 93 H 0.16 0.53 0.34 -0.55 8.37 8.86 2rloA19 LEU 93 HA -0.07 0.20 1.08 -0.75 4.35 4.80 2rloA19 LEU 93 HB2 -0.11 0.19 0.10 -0.04 1.64 1.78 2rloA19 LEU 93 HB3 -0.13 -0.04 -0.14 -0.04 1.64 1.29 2rloA19 LEU 93 HG -1.08 -0.01 -0.23 -0.04 1.64 0.29 2rloA19 LEU 93 HD13 -0.39 -0.01 -0.20 -0.04 0.93 0.30 2rloA19 LEU 93 HD23 -0.27 -0.01 -0.18 -0.04 0.89 0.38 2rloA19 ILE 94 H -0.07 0.43 0.12 -0.55 8.25 8.18 2rloA19 ILE 94 HA -0.02 0.33 1.07 -0.75 4.18 4.81 2rloA19 ILE 94 HB -0.16 -0.14 0.19 -0.04 1.89 1.74 2rloA19 ILE 94 HG12 0.16 0.16 -0.11 -0.04 1.49 1.66 2rloA19 ILE 94 HG13 0.37 -0.05 -0.11 -0.04 1.21 1.38 2rloA19 ILE 94 HG23 -0.18 0.02 -0.11 -0.04 0.93 0.62 2rloA19 ILE 94 HD13 0.31 0.01 -0.29 -0.04 0.88 0.87 2rloA19 VAL 95 H -0.08 0.84 0.31 -0.55 8.24 8.76 2rloA19 VAL 95 HA -0.12 0.28 1.06 -0.75 4.13 4.60 2rloA19 VAL 95 HB -0.06 -0.07 0.10 -0.04 2.12 2.05 2rloA19 VAL 95 HG13 -0.06 0.09 -0.13 -0.04 0.97 0.84 2rloA19 VAL 95 HG23 -0.06 -0.03 -0.18 -0.04 0.95 0.64 2rloA19 SER 96 H -0.13 0.83 0.24 -0.55 8.46 8.85 2rloA19 SER 96 HA -0.15 0.23 0.72 -0.75 4.49 4.54 2rloA19 SER 96 HB2 -0.27 0.07 0.05 -0.04 3.95 3.76 2rloA19 SER 96 HB3 -0.11 -0.11 0.11 -0.04 3.93 3.77 2rloA19 SER 97 H -0.07 0.11 0.19 -0.55 8.46 8.14 2rloA19 SER 97 HA -0.04 0.24 0.69 -0.75 4.49 4.63 2rloA19 SER 97 HB2 -0.02 0.01 0.16 -0.04 3.95 4.06 2rloA19 SER 97 HB3 -0.03 0.16 0.17 -0.04 3.93 4.19 2rloA19 THR 98 H -0.04 0.00 -0.14 -0.55 8.28 7.55 2rloA19 THR 98 HA -0.01 0.30 0.85 -0.75 4.39 4.77 2rloA19 THR 98 HB -0.00 0.05 0.06 -0.04 4.32 4.38 2rloA19 THR 98 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 2rloA19 GLY 99 H -0.03 0.27 -0.59 -0.55 8.43 7.53 2rloA19 GLY 99 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 2rloA19 GLY 99 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 2rloA19 GLN 100 H -0.01 -0.02 -0.80 -0.55 8.47 7.09 2rloA19 GLN 100 HA 0.05 0.06 0.34 -0.75 4.36 4.05 2rloA19 GLN 100 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 2rloA19 GLN 100 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.90 2rloA19 GLN 100 HG2 0.43 0.01 -0.08 -0.04 2.40 2.72 2rloA19 GLN 100 HG3 0.17 0.02 0.02 -0.04 2.39 2.56 2rloA19 GLN 100 HE21 0.23 -0.00 -0.02 -0.04 6.97 7.14 2rloA19 GLN 100 HE22 0.11 0.02 0.01 -0.04 7.69 7.79 2rloA19 THR 101 H 0.08 0.16 0.18 -0.55 8.28 8.14 2rloA19 THR 101 HA -0.06 0.40 1.07 -0.75 4.39 5.05 2rloA19 THR 101 HB -0.02 -0.06 0.10 -0.04 4.32 4.29 2rloA19 THR 101 HG23 -0.07 -0.02 -0.25 -0.04 1.22 0.83 2rloA19 TRP 102 H -0.03 0.89 0.27 -0.55 7.97 8.55 2rloA19 TRP 102 HA -0.50 0.13 0.75 -0.75 4.62 4.25 2rloA19 TRP 102 HB2 -0.45 -0.01 0.17 -0.04 3.23 2.90 2rloA19 TRP 102 HB3 -1.39 0.01 -0.09 -0.04 3.23 1.72 2rloA19 TRP 102 HD1 -0.18 -0.09 -0.55 -0.04 7.22 6.36 2rloA19 TRP 102 HE1 0.01 -0.02 -0.16 -0.04 10.20 9.99 2rloA19 TRP 102 HE3 0.31 -0.04 -0.21 -0.04 7.59 7.61 2rloA19 TRP 102 HZ2 0.11 0.01 -0.43 -0.04 7.44 7.08 2rloA19 TRP 102 HZ3 0.29 -0.08 -0.63 -0.04 7.13 6.66 2rloA19 TRP 102 HH2 0.16 0.14 -0.51 -0.04 7.19 6.94 2rloA19 HIS 103 H -0.26 0.26 0.14 -0.55 8.41 8.01 2rloA19 HIS 103 HA -0.29 0.19 1.00 -0.75 4.63 4.77 2rloA19 HIS 103 HB2 -0.18 0.00 -0.02 -0.04 3.26 3.03 2rloA19 HIS 103 HB3 -0.31 -0.05 0.15 -0.04 3.20 2.94 2rloA19 HIS 103 HD2 -0.13 -0.03 -0.09 -0.04 6.97 6.68 2rloA19 HIS 103 HE1 0.20 -0.09 -0.24 -0.04 7.75 7.58 2rloA19 PHE 104 H -0.14 0.64 0.39 -0.55 8.34 8.67 2rloA19 PHE 104 HA -0.02 0.46 1.09 -0.75 4.62 5.41 2rloA19 PHE 104 HB2 -0.90 -0.02 -0.06 -0.04 3.15 2.12 2rloA19 PHE 104 HB3 -0.35 -0.13 -0.05 -0.04 3.06 2.48 2rloA19 PHE 104 HD2 -0.05 0.08 -0.21 -0.04 7.28 7.06 2rloA19 PHE 104 HE2 -0.18 0.02 -0.20 -0.04 7.38 6.98 2rloA19 PHE 104 HZ -1.33 0.02 -0.20 -0.04 7.32 5.76 2rloA19 GLU 105 H 0.01 0.33 0.28 -0.55 8.60 8.67 2rloA19 GLU 105 HA -0.35 0.15 1.14 -0.75 4.29 4.47 2rloA19 GLU 105 HB2 -1.36 -0.00 -0.06 -0.04 2.09 0.62 2rloA19 GLU 105 HB3 -0.53 -0.11 0.17 -0.04 1.99 1.48 2rloA19 GLU 105 HG2 -0.68 0.38 0.09 -0.04 2.34 2.08 2rloA19 GLU 105 HG3 -1.28 -0.06 -0.07 -0.04 2.34 0.88 2rloA19 ALA 106 H -0.11 0.19 0.10 -0.55 8.40 8.04 2rloA19 ALA 106 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 2rloA19 ALA 106 HB3 0.37 0.02 -0.02 -0.04 1.41 1.74 2rloA19 ALA 107 H 0.01 0.17 0.28 -0.55 8.40 8.31 2rloA19 ALA 107 HA -0.08 0.13 0.44 -0.75 4.34 4.07 2rloA19 ALA 107 HB3 0.04 0.01 0.12 -0.04 1.41 1.55 2rloA19 SER 108 H 0.18 0.02 -0.15 -0.55 8.46 7.96 2rloA19 SER 108 HA 0.20 0.29 0.95 -0.75 4.49 5.17 2rloA19 SER 108 HB2 0.11 0.06 0.02 -0.04 3.95 4.10 2rloA19 SER 108 HB3 0.12 -0.29 0.01 -0.04 3.93 3.74 2rloA19 PHE 109 H 0.06 0.26 0.12 -0.55 8.34 8.23 2rloA19 PHE 109 HA -1.28 0.15 0.34 -0.75 4.62 3.07 2rloA19 PHE 109 HB2 -0.34 0.02 0.16 -0.04 3.15 2.95 2rloA19 PHE 109 HB3 -0.32 0.04 -0.03 -0.04 3.06 2.70 2rloA19 PHE 109 HD2 -0.42 -0.03 0.02 -0.04 7.28 6.81 2rloA19 PHE 109 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 2rloA19 PHE 109 HZ 0.13 0.20 -0.02 -0.04 7.32 7.58 2rloA19 GLU 110 H 0.08 0.11 -0.13 -0.55 8.60 8.11 2rloA19 GLU 110 HA 0.04 0.13 0.42 -0.75 4.29 4.13 2rloA19 GLU 110 HB2 0.04 -0.03 0.09 -0.04 2.09 2.15 2rloA19 GLU 110 HB3 0.04 0.06 -0.09 -0.04 1.99 1.95 2rloA19 GLU 110 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2rloA19 GLU 110 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 2rloA19 GLU 111 H 0.13 0.03 -0.41 -0.55 8.60 7.81 2rloA19 GLU 111 HA 0.16 0.09 0.37 -0.75 4.29 4.16 2rloA19 GLU 111 HB2 0.18 -0.06 0.11 -0.04 2.09 2.28 2rloA19 GLU 111 HB3 0.32 0.01 0.01 -0.04 1.99 2.29 2rloA19 GLU 111 HG2 0.42 0.00 -0.02 -0.04 2.34 2.70 2rloA19 GLU 111 HG3 0.47 -0.01 0.04 -0.04 2.34 2.80 2rloA19 ARG 112 H 0.24 0.49 -0.32 -0.55 8.46 8.32 2rloA19 ARG 112 HA 0.49 -0.03 0.36 -0.75 4.34 4.41 2rloA19 ARG 112 HB2 0.43 0.04 0.07 -0.04 1.90 2.40 2rloA19 ARG 112 HB3 0.24 0.19 0.12 -0.04 1.80 2.31 2rloA19 ARG 112 HG2 0.54 -0.08 -0.07 -0.04 1.67 2.02 2rloA19 ARG 112 HG3 0.41 -0.03 -0.19 -0.04 1.67 1.81 2rloA19 ARG 112 HD2 0.21 0.02 -0.39 -0.04 3.22 3.02 2rloA19 ARG 112 HD3 0.26 0.01 -0.17 -0.04 3.22 3.29 2rloA19 ASP 113 H 0.14 0.34 -0.18 -0.55 8.40 8.15 2rloA19 ASP 113 HA 0.07 0.06 0.44 -0.75 4.63 4.44 2rloA19 ASP 113 HB2 0.05 0.10 0.12 -0.04 2.71 2.94 2rloA19 ASP 113 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 2rloA19 ALA 114 H 0.09 0.30 -0.37 -0.55 8.40 7.88 2rloA19 ALA 114 HA -0.05 0.09 0.49 -0.75 4.34 4.12 2rloA19 ALA 114 HB3 -0.08 0.04 0.10 -0.04 1.41 1.42 2rloA19 TRP 115 H 0.24 0.75 0.01 -0.55 7.97 8.42 2rloA19 TRP 115 HA -0.07 0.04 0.39 -0.75 4.62 4.23 2rloA19 TRP 115 HB2 -0.07 0.11 0.15 -0.04 3.23 3.38 2rloA19 TRP 115 HB3 -0.39 -0.01 -0.08 -0.04 3.23 2.71 2rloA19 TRP 115 HD1 0.12 0.13 -0.07 -0.04 7.22 7.35 2rloA19 TRP 115 HE1 0.01 -0.05 -0.16 -0.04 10.20 9.95 2rloA19 TRP 115 HE3 0.11 -0.02 -0.07 -0.04 7.59 7.56 2rloA19 TRP 115 HZ2 -0.10 -0.17 -0.25 -0.04 7.44 6.88 2rloA19 TRP 115 HZ3 0.15 -0.02 -0.16 -0.04 7.13 7.05 2rloA19 TRP 115 HH2 0.01 -0.12 -0.73 -0.04 7.19 6.32 2rloA19 VAL 116 H -0.08 0.62 -0.12 -0.55 8.24 8.12 2rloA19 VAL 116 HA -0.26 0.01 0.33 -0.75 4.13 3.45 2rloA19 VAL 116 HB -0.10 0.10 0.10 -0.04 2.12 2.17 2rloA19 VAL 116 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 2rloA19 VAL 116 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.86 2rloA19 GLN 117 H -0.04 0.32 -0.59 -0.55 8.47 7.61 2rloA19 GLN 117 HA -0.03 0.05 0.53 -0.75 4.36 4.15 2rloA19 GLN 117 HB2 -0.03 0.22 0.18 -0.04 2.15 2.48 2rloA19 GLN 117 HB3 -0.05 0.08 0.09 -0.04 2.02 2.09 2rloA19 GLN 117 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.32 2rloA19 GLN 117 HG3 -0.03 -0.05 0.07 -0.04 2.39 2.34 2rloA19 GLN 117 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2rloA19 GLN 117 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2rloA19 ALA 118 H -0.08 0.47 -0.14 -0.55 8.40 8.10 2rloA19 ALA 118 HA -0.09 0.04 0.44 -0.75 4.34 3.98 2rloA19 ALA 118 HB3 -0.22 0.02 0.05 -0.04 1.41 1.21 2rloA19 ILE 119 H -0.00 0.79 -0.03 -0.55 8.25 8.46 2rloA19 ILE 119 HA 0.03 0.01 0.36 -0.75 4.18 3.83 2rloA19 ILE 119 HB -0.01 0.09 0.06 -0.04 1.89 1.98 2rloA19 ILE 119 HG12 0.16 -0.01 -0.09 -0.04 1.49 1.50 2rloA19 ILE 119 HG13 0.17 -0.06 -0.06 -0.04 1.21 1.22 2rloA19 ILE 119 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2rloA19 ILE 119 HD13 0.32 -0.03 -0.10 -0.04 0.88 1.02 2rloA19 GLU 120 H -0.03 0.44 -0.24 -0.55 8.60 8.22 2rloA19 GLU 120 HA -0.02 0.05 0.41 -0.75 4.29 3.98 2rloA19 GLU 120 HB2 -0.03 0.22 0.24 -0.04 2.09 2.48 2rloA19 GLU 120 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 2rloA19 GLU 120 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 2rloA19 GLU 120 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 2rloA19 SER 121 H -0.03 0.42 -0.48 -0.55 8.46 7.83 2rloA19 SER 121 HA -0.02 -0.00 0.49 -0.75 4.49 4.20 2rloA19 SER 121 HB2 -0.04 0.10 0.31 -0.04 3.95 4.29 2rloA19 SER 121 HB3 -0.03 -0.09 0.02 -0.04 3.93 3.80 2rloA19 GLN 122 H -0.01 0.61 -0.09 -0.55 8.47 8.44 2rloA19 GLN 122 HA 0.01 0.02 0.47 -0.75 4.36 4.11 2rloA19 GLN 122 HB2 0.02 0.15 0.19 -0.04 2.15 2.46 2rloA19 GLN 122 HB3 0.03 -0.06 0.00 -0.04 2.02 1.95 2rloA19 GLN 122 HG2 0.05 -0.01 0.06 -0.04 2.40 2.46 2rloA19 GLN 122 HG3 0.04 -0.18 0.10 -0.04 2.39 2.31 2rloA19 GLN 122 HE21 0.00 0.02 0.05 -0.04 6.97 7.00 2rloA19 GLN 122 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 2rloA19 ILE 123 H -0.01 0.35 -0.32 -0.55 8.25 7.73 2rloA19 ILE 123 HA -0.00 0.38 0.68 -0.75 4.18 4.48 2rloA19 ILE 123 HB -0.01 0.02 0.15 -0.04 1.89 2.01 2rloA19 ILE 123 HG12 -0.03 -0.10 -0.09 -0.04 1.49 1.23 2rloA19 ILE 123 HG13 -0.01 0.06 0.10 -0.04 1.21 1.31 2rloA19 ILE 123 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.87 2rloA19 ILE 123 HD13 -0.03 -0.04 -0.32 -0.04 0.88 0.44 2rloA19 LEU 124 H -0.01 0.51 -0.11 -0.55 8.37 8.21 2rloA19 LEU 124 HA -0.01 0.03 0.51 -0.75 4.35 4.13 2rloA19 LEU 124 HB2 -0.01 0.24 0.23 -0.04 1.64 2.06 2rloA19 LEU 124 HB3 -0.01 0.02 0.08 -0.04 1.64 1.69 2rloA19 LEU 124 HG -0.01 -0.04 0.08 -0.04 1.64 1.63 2rloA19 LEU 124 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.92 2rloA19 LEU 124 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2rloA19 ALA 125 H -0.00 0.48 -0.20 -0.55 8.40 8.13 2rloA19 ALA 125 HA -0.00 0.04 0.51 -0.75 4.34 4.14 2rloA19 ALA 125 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 2rloA19 SER 126 H 0.01 0.37 -0.25 -0.55 8.46 8.04 2rloA19 SER 126 HA 0.01 0.02 0.44 -0.75 4.49 4.21 2rloA19 SER 126 HB2 0.01 0.20 0.25 -0.04 3.95 4.38 2rloA19 SER 126 HB3 0.02 -0.12 0.06 -0.04 3.93 3.85 2rloA19 LEU 127 H 0.00 0.31 -0.36 -0.55 8.37 7.77 2rloA19 LEU 127 HA 0.00 0.02 0.47 -0.75 4.35 4.08 2rloA19 LEU 127 HB2 -0.00 0.12 0.20 -0.04 1.64 1.91 2rloA19 LEU 127 HB3 -0.00 -0.09 0.00 -0.04 1.64 1.51 2rloA19 LEU 127 HG -0.00 0.27 0.15 -0.04 1.64 2.02 2rloA19 LEU 127 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 2rloA19 LEU 127 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 2rloA19 GLN 128 H 0.00 0.35 -0.24 -0.55 8.47 8.03 2rloA19 GLN 128 HA -0.00 0.12 0.52 -0.75 4.36 4.25 2rloA19 GLN 128 HB2 -0.00 -0.07 0.07 -0.04 2.15 2.12 2rloA19 GLN 128 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.98 2rloA19 GLN 128 HG2 -0.00 0.31 0.21 -0.04 2.40 2.88 2rloA19 GLN 128 HG3 -0.00 0.03 0.10 -0.04 2.39 2.48 2rloA19 GLN 128 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 2rloA19 GLN 128 HE22 -0.01 -0.08 -0.00 -0.04 7.69 7.56