============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 16 0.900 -9.538 1.483 8.480 -99.200 -91.000 TYR 31 0.840 6.218 -15.084 -2.697 -99.200 -91.000 TRP 42 1.040 6.531 -7.357 11.771 -99.200 -91.000 TRP6 42 1.020 6.391 -5.759 13.502 -99.200 -91.000 TRP 45 1.040 3.094 3.643 8.961 -99.200 -91.000 TRP6 45 1.020 2.827 5.984 8.829 -99.200 -91.000 PHE 50 1.000 0.747 -5.703 2.881 -99.200 -91.000 HIS 59 0.900 11.479 -0.623 5.685 -99.200 -91.000 HIS 65 0.900 14.874 11.003 9.739 -99.200 -91.000 TRP 77 1.040 -1.970 -0.777 10.433 -99.200 -91.000 TRP6 77 1.020 -0.749 -0.608 8.422 -99.200 -91.000 TYR 97 0.840 10.780 2.869 -3.138 -99.200 -91.000 PHE 105 1.000 17.547 -6.674 -7.291 -99.200 -91.000 PHE 116 1.000 25.770 -1.997 5.053 -99.200 -91.000 PHE 117 1.000 18.044 -4.478 -2.185 -99.200 -91.000 TYR 122 0.840 12.506 0.740 0.470 -99.200 -91.000 TYR 127 0.840 20.062 0.209 -6.438 -99.200 -91.000 TYR 128 0.840 12.017 7.488 -5.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crrA4 GLY 1 HA2 0.02 -0.09 0.23 -0.51 4.01 3.66 2crrA4 GLY 1 HA3 0.02 -0.01 0.17 -0.51 4.01 3.68 2crrA4 SER 2 H 0.02 0.07 0.11 -0.55 8.46 8.11 2crrA4 SER 2 HA 0.01 0.18 0.80 -0.75 4.49 4.73 2crrA4 SER 2 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 2crrA4 SER 2 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2crrA4 SER 3 H 0.01 0.16 0.15 -0.55 8.46 8.23 2crrA4 SER 3 HA 0.01 0.16 0.88 -0.75 4.49 4.79 2crrA4 SER 3 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 2crrA4 SER 3 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2crrA4 GLY 4 H 0.01 0.21 0.01 -0.55 8.43 8.12 2crrA4 GLY 4 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 2crrA4 GLY 4 HA3 0.01 0.09 0.38 -0.51 4.01 3.97 2crrA4 SER 5 H 0.01 0.19 0.07 -0.55 8.46 8.19 2crrA4 SER 5 HA 0.01 0.20 0.98 -0.75 4.49 4.93 2crrA4 SER 5 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2crrA4 SER 5 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 2crrA4 SER 6 H 0.01 0.28 0.11 -0.55 8.46 8.31 2crrA4 SER 6 HA 0.01 0.17 0.76 -0.75 4.49 4.68 2crrA4 SER 6 HB2 0.00 -0.11 0.12 -0.04 3.95 3.92 2crrA4 SER 6 HB3 0.00 0.06 -0.14 -0.04 3.93 3.81 2crrA4 GLY 7 H 0.00 0.11 0.11 -0.55 8.43 8.11 2crrA4 GLY 7 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2crrA4 GLY 7 HA3 0.00 0.20 0.61 -0.51 4.01 4.31 2crrA4 LYS 8 H 0.01 0.12 0.05 -0.55 8.42 8.05 2crrA4 LYS 8 HA 0.01 0.19 0.49 -0.75 4.32 4.26 2crrA4 LYS 8 HB2 0.01 -0.00 0.15 -0.04 1.87 1.98 2crrA4 LYS 8 HB3 0.01 0.00 0.23 -0.04 1.79 1.99 2crrA4 LYS 8 HG2 0.01 0.07 -0.06 -0.04 1.46 1.44 2crrA4 LYS 8 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 2crrA4 LYS 8 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2crrA4 LYS 8 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2crrA4 LYS 8 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2crrA4 LYS 8 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2crrA4 ALA 9 H 0.01 0.47 -0.92 -0.55 8.40 7.41 2crrA4 ALA 9 HA 0.01 0.15 0.74 -0.75 4.34 4.48 2crrA4 ALA 9 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2crrA4 GLN 10 H 0.01 0.14 -0.50 -0.55 8.47 7.57 2crrA4 GLN 10 HA 0.01 0.19 0.65 -0.75 4.36 4.45 2crrA4 GLN 10 HB2 0.01 -0.08 0.08 -0.04 2.15 2.12 2crrA4 GLN 10 HB3 0.01 0.06 -0.05 -0.04 2.02 2.01 2crrA4 GLN 10 HG2 0.01 0.03 -0.07 -0.04 2.40 2.33 2crrA4 GLN 10 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 2crrA4 GLN 10 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 2crrA4 GLN 10 HE22 0.02 0.04 -0.05 -0.04 7.69 7.65 2crrA4 LYS 11 H 0.01 0.09 0.00 -0.55 8.42 7.97 2crrA4 LYS 11 HA 0.02 0.08 0.25 -0.75 4.32 3.91 2crrA4 LYS 11 HB2 0.02 0.02 0.09 -0.04 1.87 1.95 2crrA4 LYS 11 HB3 0.01 -0.06 0.06 -0.04 1.79 1.75 2crrA4 LYS 11 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 2crrA4 LYS 11 HG3 0.02 0.04 -0.21 -0.04 1.46 1.27 2crrA4 LYS 11 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 2crrA4 LYS 11 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2crrA4 LYS 11 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2crrA4 LYS 11 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2crrA4 LEU 12 H 0.01 0.02 -0.33 -0.55 8.37 7.52 2crrA4 LEU 12 HA 0.01 0.02 0.25 -0.75 4.35 3.89 2crrA4 LEU 12 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 2crrA4 LEU 12 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 2crrA4 LEU 12 HG 0.01 -0.00 -0.13 -0.04 1.64 1.48 2crrA4 LEU 12 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 2crrA4 LEU 12 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2crrA4 ASN 13 H 0.01 0.14 -0.44 -0.55 8.53 7.70 2crrA4 ASN 13 HA 0.01 -0.06 0.40 -0.75 4.76 4.36 2crrA4 ASN 13 HB2 0.01 0.17 0.24 -0.04 2.88 3.26 2crrA4 ASN 13 HB3 0.01 -0.14 0.07 -0.04 2.79 2.68 2crrA4 ASN 13 HD21 -0.00 -0.07 0.03 -0.04 7.03 6.95 2crrA4 ASN 13 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 2crrA4 GLU 14 H 0.03 0.18 0.26 -0.55 8.60 8.52 2crrA4 GLU 14 HA 0.09 0.19 0.61 -0.75 4.29 4.43 2crrA4 GLU 14 HB2 0.04 0.17 0.17 -0.04 2.09 2.43 2crrA4 GLU 14 HB3 0.03 -0.06 0.24 -0.04 1.99 2.15 2crrA4 GLU 14 HG2 0.07 -0.11 0.15 -0.04 2.34 2.42 2crrA4 GLU 14 HG3 0.11 0.04 0.07 -0.04 2.34 2.52 2crrA4 GLN 15 H 0.06 0.44 -0.75 -0.55 8.47 7.68 2crrA4 GLN 15 HA 0.03 0.19 0.93 -0.75 4.36 4.76 2crrA4 GLN 15 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 2crrA4 GLN 15 HB3 0.00 -0.19 0.08 -0.04 2.02 1.87 2crrA4 GLN 15 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 2crrA4 GLN 15 HG3 -0.00 0.09 -0.07 -0.04 2.39 2.36 2crrA4 GLN 15 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 2crrA4 GLN 15 HE22 0.00 0.12 -0.21 -0.04 7.69 7.56 2crrA4 HIS 16 H 0.21 0.29 -0.04 -0.55 8.41 8.32 2crrA4 HIS 16 HA -0.01 0.09 0.27 -0.75 4.63 4.23 2crrA4 HIS 16 HB2 0.00 -0.03 0.08 -0.04 3.26 3.28 2crrA4 HIS 16 HB3 0.03 0.03 -0.09 -0.04 3.20 3.12 2crrA4 HIS 16 HD2 0.10 0.10 -0.49 -0.04 6.97 6.63 2crrA4 HIS 16 HE1 0.02 0.06 -0.01 -0.04 7.75 7.78 2crrA4 GLN 17 H 0.03 0.07 -0.16 -0.55 8.47 7.87 2crrA4 GLN 17 HA -0.14 0.18 0.39 -0.75 4.36 4.03 2crrA4 GLN 17 HB2 -0.04 -0.12 0.10 -0.04 2.15 2.05 2crrA4 GLN 17 HB3 -0.07 0.07 0.00 -0.04 2.02 1.98 2crrA4 GLN 17 HG2 -0.02 -0.12 0.07 -0.04 2.40 2.30 2crrA4 GLN 17 HG3 -0.04 0.02 0.05 -0.04 2.39 2.39 2crrA4 GLN 17 HE21 -0.15 -0.17 0.00 -0.04 6.97 6.62 2crrA4 GLN 17 HE22 -0.11 0.26 0.16 -0.04 7.69 7.97 2crrA4 LEU 18 H -0.02 0.02 -0.14 -0.55 8.37 7.69 2crrA4 LEU 18 HA -0.04 0.05 0.32 -0.75 4.35 3.92 2crrA4 LEU 18 HB2 -0.02 -0.03 0.10 -0.04 1.64 1.65 2crrA4 LEU 18 HB3 -0.01 0.02 0.11 -0.04 1.64 1.72 2crrA4 LEU 18 HG -0.02 0.02 -0.16 -0.04 1.64 1.44 2crrA4 LEU 18 HD13 -0.03 0.00 0.00 -0.04 0.93 0.86 2crrA4 LEU 18 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2crrA4 ILE 19 H -0.01 0.66 -0.16 -0.55 8.25 8.20 2crrA4 ILE 19 HA -0.02 -0.01 0.34 -0.75 4.18 3.74 2crrA4 ILE 19 HB -0.02 0.09 0.08 -0.04 1.89 1.99 2crrA4 ILE 19 HG12 0.01 0.00 0.01 -0.04 1.49 1.47 2crrA4 ILE 19 HG13 0.01 -0.09 0.06 -0.04 1.21 1.15 2crrA4 ILE 19 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 2crrA4 ILE 19 HD13 0.03 -0.06 -0.25 -0.04 0.88 0.56 2crrA4 LEU 20 H -0.08 0.54 -0.16 -0.55 8.37 8.13 2crrA4 LEU 20 HA 0.01 -0.03 0.34 -0.75 4.35 3.91 2crrA4 LEU 20 HB2 -0.19 0.24 0.19 -0.04 1.64 1.84 2crrA4 LEU 20 HB3 -0.16 -0.06 -0.01 -0.04 1.64 1.36 2crrA4 LEU 20 HG -0.26 0.15 0.12 -0.04 1.64 1.62 2crrA4 LEU 20 HD13 -0.84 -0.05 -0.09 -0.04 0.93 -0.09 2crrA4 LEU 20 HD23 -0.71 -0.03 -0.02 -0.04 0.89 0.09 2crrA4 SER 21 H -0.08 0.47 -0.29 -0.55 8.46 8.01 2crrA4 SER 21 HA -0.12 0.02 0.44 -0.75 4.49 4.07 2crrA4 SER 21 HB2 -0.07 0.23 0.18 -0.04 3.95 4.25 2crrA4 SER 21 HB3 -0.08 -0.05 -0.01 -0.04 3.93 3.75 2crrA4 LYS 22 H -0.06 0.48 -0.05 -0.55 8.42 8.24 2crrA4 LYS 22 HA -0.06 -0.02 0.41 -0.75 4.32 3.90 2crrA4 LYS 22 HB2 -0.03 0.14 0.22 -0.04 1.87 2.17 2crrA4 LYS 22 HB3 -0.02 -0.03 -0.03 -0.04 1.79 1.67 2crrA4 LYS 22 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.37 2crrA4 LYS 22 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 2crrA4 LYS 22 HD2 -0.04 0.24 -0.03 -0.04 1.69 1.83 2crrA4 LYS 22 HD3 -0.02 -0.09 -0.18 -0.04 1.68 1.35 2crrA4 LYS 22 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 2crrA4 LYS 22 HE3 -0.03 -0.06 -0.06 -0.04 2.99 2.80 2crrA4 LEU 23 H -0.05 0.51 -0.24 -0.55 8.37 8.05 2crrA4 LEU 23 HA -0.02 -0.00 0.40 -0.75 4.35 3.97 2crrA4 LEU 23 HB2 0.08 0.15 0.09 -0.04 1.64 1.91 2crrA4 LEU 23 HB3 0.16 -0.05 -0.01 -0.04 1.64 1.70 2crrA4 LEU 23 HG 0.04 0.23 -0.11 -0.04 1.64 1.75 2crrA4 LEU 23 HD13 0.19 -0.03 -0.15 -0.04 0.93 0.90 2crrA4 LEU 23 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.79 2crrA4 LEU 24 H -0.33 0.38 -0.12 -0.55 8.37 7.74 2crrA4 LEU 24 HA -0.63 0.11 0.41 -0.75 4.35 3.49 2crrA4 LEU 24 HB2 -0.30 0.04 0.19 -0.04 1.64 1.53 2crrA4 LEU 24 HB3 -0.31 -0.02 -0.03 -0.04 1.64 1.24 2crrA4 LEU 24 HG -1.14 -0.01 0.07 -0.04 1.64 0.52 2crrA4 LEU 24 HD13 -0.14 0.00 -0.01 -0.04 0.93 0.73 2crrA4 LEU 24 HD23 -0.85 0.09 0.07 -0.04 0.89 0.17 2crrA4 ARG 25 H -0.17 0.45 -0.18 -0.55 8.46 8.01 2crrA4 ARG 25 HA -0.12 -0.05 0.27 -0.75 4.34 3.69 2crrA4 ARG 25 HB2 -0.08 0.19 0.13 -0.04 1.90 2.10 2crrA4 ARG 25 HB3 -0.06 -0.08 -0.05 -0.04 1.80 1.56 2crrA4 ARG 25 HG2 -0.07 -0.06 0.03 -0.04 1.67 1.53 2crrA4 ARG 25 HG3 -0.09 0.08 0.04 -0.04 1.67 1.66 2crrA4 ARG 25 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.02 2crrA4 ARG 25 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 2crrA4 GLU 26 H -0.10 0.28 -0.59 -0.55 8.60 7.65 2crrA4 GLU 26 HA -0.03 -0.05 0.42 -0.75 4.29 3.87 2crrA4 GLU 26 HB2 -0.04 0.27 0.16 -0.04 2.09 2.44 2crrA4 GLU 26 HB3 -0.00 -0.19 0.11 -0.04 1.99 1.86 2crrA4 GLU 26 HG2 -0.04 0.22 0.12 -0.04 2.34 2.60 2crrA4 GLU 26 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.34 2crrA4 GLU 27 H -0.00 0.13 0.24 -0.55 8.60 8.42 2crrA4 GLU 27 HA 0.00 0.13 0.44 -0.75 4.29 4.11 2crrA4 GLU 27 HB2 0.03 0.03 0.20 -0.04 2.09 2.31 2crrA4 GLU 27 HB3 0.05 -0.02 0.12 -0.04 1.99 2.09 2crrA4 GLU 27 HG2 0.13 0.01 -0.03 -0.04 2.34 2.41 2crrA4 GLU 27 HG3 0.14 0.01 0.11 -0.04 2.34 2.56 2crrA4 ASP 28 H 0.03 0.04 -0.29 -0.55 8.40 7.63 2crrA4 ASP 28 HA 0.09 0.10 0.41 -0.75 4.63 4.48 2crrA4 ASP 28 HB2 0.08 -0.13 0.06 -0.04 2.71 2.68 2crrA4 ASP 28 HB3 0.06 0.03 0.12 -0.04 2.70 2.87 2crrA4 ASN 29 H -0.02 0.54 -0.45 -0.55 8.53 8.05 2crrA4 ASN 29 HA 0.06 0.13 0.90 -0.75 4.76 5.10 2crrA4 ASN 29 HB2 -0.26 0.38 0.12 -0.04 2.88 3.08 2crrA4 ASN 29 HB3 -0.39 -0.13 0.12 -0.04 2.79 2.35 2crrA4 ASN 29 HD21 0.00 -0.05 -0.29 -0.04 7.03 6.66 2crrA4 ASN 29 HD22 0.22 -0.06 -0.02 -0.04 7.74 7.84 2crrA4 LYS 30 H -0.02 0.32 -0.19 -0.55 8.42 7.97 2crrA4 LYS 30 HA -0.27 0.17 0.60 -0.75 4.32 4.06 2crrA4 LYS 30 HB2 -0.13 0.14 0.24 -0.04 1.87 2.08 2crrA4 LYS 30 HB3 -0.91 -0.12 0.03 -0.04 1.79 0.76 2crrA4 LYS 30 HG2 -0.14 0.36 -0.39 -0.04 1.46 1.24 2crrA4 LYS 30 HG3 -0.11 -0.15 -0.01 -0.04 1.46 1.16 2crrA4 LYS 30 HD2 -0.14 -0.07 0.01 -0.04 1.69 1.45 2crrA4 LYS 30 HD3 -0.33 -0.12 0.05 -0.04 1.68 1.24 2crrA4 LYS 30 HE2 -0.23 -0.08 0.01 -0.04 2.99 2.65 2crrA4 LYS 30 HE3 -0.17 0.40 -0.17 -0.04 2.99 3.01 2crrA4 TYR 31 H 0.10 0.20 -0.07 -0.55 8.29 7.97 2crrA4 TYR 31 HA 0.03 0.12 0.83 -0.75 4.56 4.78 2crrA4 TYR 31 HB2 0.05 0.01 0.02 -0.04 3.06 3.10 2crrA4 TYR 31 HB3 0.04 0.16 -0.08 -0.04 2.98 3.06 2crrA4 TYR 31 HD2 0.02 0.13 -0.01 -0.04 7.15 7.24 2crrA4 TYR 31 HE2 0.01 -0.04 0.00 -0.04 6.85 6.78 2crrA4 CYS 32 H 0.19 0.14 -0.07 -0.55 8.50 8.21 2crrA4 CYS 32 HA 0.15 0.27 0.33 -0.75 4.58 4.58 2crrA4 CYS 32 HB2 0.12 0.05 0.12 -0.04 2.97 3.23 2crrA4 CYS 32 HB3 0.14 -0.22 0.10 -0.04 2.97 2.95 2crrA4 ALA 33 H 0.14 0.11 0.26 -0.55 8.40 8.36 2crrA4 ALA 33 HA 0.16 0.33 0.75 -0.75 4.34 4.83 2crrA4 ALA 33 HB3 0.15 0.01 0.07 -0.04 1.41 1.60 2crrA4 ASP 34 H 0.17 -0.29 -0.24 -0.55 8.40 7.48 2crrA4 ASP 34 HA 0.34 0.37 0.81 -0.75 4.63 5.40 2crrA4 ASP 34 HB2 0.18 -0.21 0.04 -0.04 2.71 2.68 2crrA4 ASP 34 HB3 0.30 0.09 -0.03 -0.04 2.70 3.02 2crrA4 CYS 35 H 0.15 -0.12 0.09 -0.55 8.50 8.08 2crrA4 CYS 35 HA 0.09 0.37 0.72 -0.75 4.58 5.00 2crrA4 CYS 35 HB2 0.06 0.16 0.11 -0.04 2.97 3.26 2crrA4 CYS 35 HB3 0.10 -0.00 0.01 -0.04 2.97 3.04 2crrA4 GLU 36 H 0.14 -0.10 -0.41 -0.55 8.60 7.68 2crrA4 GLU 36 HA 0.17 0.28 0.16 -0.75 4.29 4.15 2crrA4 GLU 36 HB2 -0.00 0.09 -0.23 -0.04 2.09 1.90 2crrA4 GLU 36 HB3 -0.05 0.04 0.13 -0.04 1.99 2.06 2crrA4 GLU 36 HG2 0.10 -0.09 -0.37 -0.04 2.34 1.95 2crrA4 GLU 36 HG3 0.02 0.01 -0.13 -0.04 2.34 2.20 2crrA4 ALA 37 H 0.12 -0.27 -0.41 -0.55 8.40 7.30 2crrA4 ALA 37 HA 0.10 0.21 0.30 -0.75 4.34 4.19 2crrA4 ALA 37 HB3 0.09 -0.03 -0.00 -0.04 1.41 1.43 2crrA4 LYS 38 H 0.10 0.09 0.09 -0.55 8.42 8.14 2crrA4 LYS 38 HA 0.13 0.31 0.93 -0.75 4.32 4.94 2crrA4 LYS 38 HB2 0.08 -0.08 0.21 -0.04 1.87 2.04 2crrA4 LYS 38 HB3 0.05 0.02 0.11 -0.04 1.79 1.93 2crrA4 LYS 38 HG2 0.28 0.11 0.03 -0.04 1.46 1.85 2crrA4 LYS 38 HG3 0.17 0.01 -0.03 -0.04 1.46 1.56 2crrA4 LYS 38 HD2 0.11 0.02 0.01 -0.04 1.69 1.78 2crrA4 LYS 38 HD3 0.07 -0.06 0.04 -0.04 1.68 1.69 2crrA4 LYS 38 HE2 0.04 0.00 -0.00 -0.04 2.99 3.00 2crrA4 LYS 38 HE3 0.11 0.04 0.01 -0.04 2.99 3.11 2crrA4 GLY 39 H -0.06 0.46 0.09 -0.55 8.43 8.38 2crrA4 GLY 39 HA2 -0.06 0.16 0.27 -0.51 4.01 3.87 2crrA4 GLY 39 HA3 -0.01 0.12 0.85 -0.51 4.01 4.46 2crrA4 PRO 40 HA 0.12 -0.21 0.09 -0.51 4.44 3.94 2crrA4 PRO 40 HB2 0.19 0.10 -0.31 -0.04 2.28 2.21 2crrA4 PRO 40 HB3 0.13 -0.22 -0.40 -0.04 2.02 1.48 2crrA4 PRO 40 HG2 -0.08 0.19 -0.11 -0.04 2.03 1.99 2crrA4 PRO 40 HG3 0.00 0.07 -0.71 -0.04 2.03 1.36 2crrA4 PRO 40 HD2 -0.11 0.25 0.04 -0.04 3.68 3.81 2crrA4 PRO 40 HD3 -0.03 0.03 -0.04 -0.04 3.65 3.57 2crrA4 ARG 41 H 0.15 0.14 0.23 -0.55 8.46 8.42 2crrA4 ARG 41 HA 0.03 0.11 0.37 -0.75 4.34 4.09 2crrA4 ARG 41 HB2 0.03 0.09 0.11 -0.04 1.90 2.09 2crrA4 ARG 41 HB3 0.21 -0.16 0.24 -0.04 1.80 2.04 2crrA4 ARG 41 HG2 -0.18 -0.02 0.03 -0.04 1.67 1.46 2crrA4 ARG 41 HG3 -0.38 -0.01 -0.19 -0.04 1.67 1.04 2crrA4 ARG 41 HD2 -0.24 -0.22 -0.02 -0.04 3.22 2.70 2crrA4 ARG 41 HD3 -0.09 0.14 -0.02 -0.04 3.22 3.21 2crrA4 TRP 42 H 0.48 -0.11 0.06 -0.55 7.97 7.85 2crrA4 TRP 42 HA 0.12 -0.07 0.31 -0.75 4.62 4.23 2crrA4 TRP 42 HB2 0.03 0.22 -0.10 -0.04 3.23 3.34 2crrA4 TRP 42 HB3 0.05 -0.04 0.02 -0.04 3.23 3.21 2crrA4 TRP 42 HD1 0.04 -0.10 0.00 -0.04 7.22 7.12 2crrA4 TRP 42 HE1 0.03 0.02 0.02 -0.04 10.20 10.23 2crrA4 TRP 42 HE3 0.08 0.12 -0.42 -0.04 7.59 7.33 2crrA4 TRP 42 HZ2 0.03 0.04 -0.01 -0.04 7.44 7.45 2crrA4 TRP 42 HZ3 0.05 -0.01 -0.16 -0.04 7.13 6.98 2crrA4 TRP 42 HH2 0.03 0.05 -0.04 -0.04 7.19 7.20 2crrA4 ALA 43 H 0.43 0.27 0.12 -0.55 8.40 8.68 2crrA4 ALA 43 HA 0.08 -0.15 0.72 -0.75 4.34 4.24 2crrA4 ALA 43 HB3 -0.12 0.09 -0.12 -0.04 1.41 1.21 2crrA4 SER 44 H -0.06 0.36 0.23 -0.55 8.46 8.45 2crrA4 SER 44 HA -0.01 0.04 0.65 -0.75 4.49 4.42 2crrA4 SER 44 HB2 -0.41 -0.04 0.14 -0.04 3.95 3.60 2crrA4 SER 44 HB3 -0.17 -0.07 0.20 -0.04 3.93 3.85 2crrA4 TRP 45 H 0.20 0.22 0.20 -0.55 7.97 8.04 2crrA4 TRP 45 HA 0.05 0.12 0.36 -0.75 4.62 4.40 2crrA4 TRP 45 HB2 -0.24 0.03 -0.01 -0.04 3.23 2.97 2crrA4 TRP 45 HB3 -0.80 0.07 0.06 -0.04 3.23 2.51 2crrA4 TRP 45 HD1 -0.34 0.08 0.03 -0.04 7.22 6.95 2crrA4 TRP 45 HE1 -0.18 -0.01 -0.09 -0.04 10.20 9.88 2crrA4 TRP 45 HE3 -0.11 0.04 -0.25 -0.04 7.59 7.23 2crrA4 TRP 45 HZ2 -0.10 0.02 -0.03 -0.04 7.44 7.28 2crrA4 TRP 45 HZ3 -0.06 0.05 -0.09 -0.04 7.13 6.98 2crrA4 TRP 45 HH2 -0.07 0.05 -0.05 -0.04 7.19 7.09 2crrA4 ASN 46 H -1.78 -0.00 -0.06 -0.55 8.53 6.14 2crrA4 ASN 46 HA -1.00 0.08 0.28 -0.75 4.76 3.36 2crrA4 ASN 46 HB2 -1.38 -0.05 0.10 -0.04 2.88 1.51 2crrA4 ASN 46 HB3 -0.59 -0.15 0.11 -0.04 2.79 2.11 2crrA4 ASN 46 HD21 -0.26 0.17 -0.13 -0.04 7.03 6.76 2crrA4 ASN 46 HD22 -0.66 -0.11 -0.06 -0.04 7.74 6.87 2crrA4 ILE 47 H -0.24 -0.13 -0.54 -0.55 8.25 6.79 2crrA4 ILE 47 HA 0.01 0.21 0.67 -0.75 4.18 4.32 2crrA4 ILE 47 HB -0.04 -0.13 0.05 -0.04 1.89 1.73 2crrA4 ILE 47 HG12 0.12 0.12 -0.03 -0.04 1.49 1.66 2crrA4 ILE 47 HG13 -0.09 -0.07 -0.12 -0.04 1.21 0.89 2crrA4 ILE 47 HG23 0.15 0.02 -0.23 -0.04 0.93 0.82 2crrA4 ILE 47 HD13 -0.15 -0.03 -0.06 -0.04 0.88 0.61 2crrA4 GLY 48 H -0.02 0.38 0.11 -0.55 8.43 8.35 2crrA4 GLY 48 HA2 0.07 -0.05 0.23 -0.51 4.01 3.75 2crrA4 GLY 48 HA3 0.08 0.22 0.85 -0.51 4.01 4.64 2crrA4 VAL 49 H -0.03 0.33 0.18 -0.55 8.24 8.17 2crrA4 VAL 49 HA 0.06 0.13 0.62 -0.75 4.13 4.19 2crrA4 VAL 49 HB 0.12 0.01 -0.04 -0.04 2.12 2.17 2crrA4 VAL 49 HG13 0.12 0.06 -0.43 -0.04 0.97 0.67 2crrA4 VAL 49 HG23 0.02 -0.05 -0.16 -0.04 0.95 0.72 2crrA4 PHE 50 H 0.32 0.22 0.11 -0.55 8.34 8.43 2crrA4 PHE 50 HA 0.09 0.04 0.82 -0.75 4.62 4.82 2crrA4 PHE 50 HB2 0.05 0.02 0.11 -0.04 3.15 3.29 2crrA4 PHE 50 HB3 0.05 0.24 -0.02 -0.04 3.06 3.29 2crrA4 PHE 50 HD2 0.03 0.11 0.01 -0.04 7.28 7.38 2crrA4 PHE 50 HE2 -0.07 -0.02 -0.07 -0.04 7.38 7.18 2crrA4 PHE 50 HZ -0.09 -0.03 -0.00 -0.04 7.32 7.16 2crrA4 ILE 51 H 0.16 0.37 -0.01 -0.55 8.25 8.22 2crrA4 ILE 51 HA 0.11 -0.04 0.87 -0.75 4.18 4.37 2crrA4 ILE 51 HB -0.04 -0.15 -0.02 -0.04 1.89 1.64 2crrA4 ILE 51 HG12 -0.13 -0.06 -0.07 -0.04 1.49 1.20 2crrA4 ILE 51 HG13 -0.01 0.04 -0.25 -0.04 1.21 0.96 2crrA4 ILE 51 HG23 -0.05 0.01 -0.25 -0.04 0.93 0.60 2crrA4 ILE 51 HD13 -0.69 0.00 -0.19 -0.04 0.88 -0.04 2crrA4 CYS 52 H 0.08 -0.01 0.10 -0.55 8.50 8.12 2crrA4 CYS 52 HA 0.18 0.17 0.45 -0.75 4.58 4.62 2crrA4 CYS 52 HB2 0.08 -0.01 0.19 -0.04 2.97 3.18 2crrA4 CYS 52 HB3 0.09 0.10 0.05 -0.04 2.97 3.17 2crrA4 ILE 53 H 0.10 0.23 0.19 -0.55 8.25 8.21 2crrA4 ILE 53 HA -0.64 0.15 0.51 -0.75 4.18 3.45 2crrA4 ILE 53 HB 0.21 0.04 0.13 -0.04 1.89 2.23 2crrA4 ILE 53 HG12 0.01 0.07 -0.02 -0.04 1.49 1.51 2crrA4 ILE 53 HG13 -0.21 0.00 -0.19 -0.04 1.21 0.77 2crrA4 ILE 53 HG23 0.05 -0.03 0.09 -0.04 0.93 0.99 2crrA4 ILE 53 HD13 -0.56 0.01 0.02 -0.04 0.88 0.31 2crrA4 ARG 54 H -0.03 0.06 -0.03 -0.55 8.46 7.91 2crrA4 ARG 54 HA -0.07 0.16 0.36 -0.75 4.34 4.03 2crrA4 ARG 54 HB2 -0.01 0.06 0.10 -0.04 1.90 2.01 2crrA4 ARG 54 HB3 0.00 -0.09 0.05 -0.04 1.80 1.72 2crrA4 ARG 54 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 2crrA4 ARG 54 HG3 -0.00 0.06 -0.01 -0.04 1.67 1.68 2crrA4 ARG 54 HD2 -0.01 0.01 -0.72 -0.04 3.22 2.46 2crrA4 ARG 54 HD3 -0.00 -0.00 -0.14 -0.04 3.22 3.04 2crrA4 CYS 55 H -0.03 -0.02 -0.33 -0.55 8.50 7.57 2crrA4 CYS 55 HA -0.00 0.14 0.36 -0.75 4.58 4.33 2crrA4 CYS 55 HB2 -0.01 -0.06 -0.02 -0.04 2.97 2.84 2crrA4 CYS 55 HB3 0.06 0.12 -0.10 -0.04 2.97 3.00 2crrA4 ALA 56 H -0.17 0.28 -0.37 -0.55 8.40 7.59 2crrA4 ALA 56 HA -0.28 0.02 0.24 -0.75 4.34 3.57 2crrA4 ALA 56 HB3 -0.56 0.01 0.02 -0.04 1.41 0.84 2crrA4 GLY 57 H -0.24 0.38 -0.43 -0.55 8.43 7.60 2crrA4 GLY 57 HA2 -0.17 0.01 0.31 -0.51 4.01 3.65 2crrA4 GLY 57 HA3 -0.14 0.08 0.24 -0.51 4.01 3.67 2crrA4 ILE 58 H -0.07 0.30 -0.29 -0.55 8.25 7.63 2crrA4 ILE 58 HA -0.09 0.02 0.40 -0.75 4.18 3.76 2crrA4 ILE 58 HB -0.04 0.08 0.07 -0.04 1.89 1.95 2crrA4 ILE 58 HG12 -0.09 -0.04 0.02 -0.04 1.49 1.34 2crrA4 ILE 58 HG13 -0.07 0.02 0.08 -0.04 1.21 1.20 2crrA4 ILE 58 HG23 -0.12 -0.03 0.01 -0.04 0.93 0.75 2crrA4 ILE 58 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.64 2crrA4 HIS 59 H 0.07 0.39 -0.22 -0.55 8.41 8.10 2crrA4 HIS 59 HA -0.20 0.03 0.26 -0.75 4.63 3.98 2crrA4 HIS 59 HB2 -0.18 0.13 0.06 -0.04 3.26 3.24 2crrA4 HIS 59 HB3 -0.20 0.04 -0.25 -0.04 3.20 2.75 2crrA4 HIS 59 HD2 -0.21 0.10 -0.24 -0.04 6.97 6.57 2crrA4 HIS 59 HE1 -0.74 0.05 -0.09 -0.04 7.75 6.94 2crrA4 ARG 60 H -0.04 0.42 -0.24 -0.55 8.46 8.04 2crrA4 ARG 60 HA -0.05 -0.00 0.22 -0.75 4.34 3.75 2crrA4 ARG 60 HB2 -0.07 0.10 0.04 -0.04 1.90 1.93 2crrA4 ARG 60 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 2crrA4 ARG 60 HG2 -0.08 -0.10 -0.04 -0.04 1.67 1.42 2crrA4 ARG 60 HG3 -0.12 0.22 0.04 -0.04 1.67 1.78 2crrA4 ARG 60 HD2 -0.13 -0.02 -0.04 -0.04 3.22 3.00 2crrA4 ARG 60 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.09 2crrA4 ASN 61 H -0.08 0.32 -0.32 -0.55 8.53 7.90 2crrA4 ASN 61 HA -0.05 -0.03 0.33 -0.75 4.76 4.25 2crrA4 ASN 61 HB2 -0.09 0.21 0.19 -0.04 2.88 3.15 2crrA4 ASN 61 HB3 -0.06 -0.02 -0.03 -0.04 2.79 2.63 2crrA4 ASN 61 HD21 -0.09 -0.01 0.01 -0.04 7.03 6.90 2crrA4 ASN 61 HD22 -0.07 -0.07 -0.03 -0.04 7.74 7.53 2crrA4 LEU 62 H -0.12 0.38 -0.14 -0.55 8.37 7.95 2crrA4 LEU 62 HA -0.10 -0.07 0.36 -0.75 4.35 3.78 2crrA4 LEU 62 HB2 -0.19 0.17 0.12 -0.04 1.64 1.70 2crrA4 LEU 62 HB3 -0.17 -0.07 0.04 -0.04 1.64 1.40 2crrA4 LEU 62 HG -0.22 0.14 0.13 -0.04 1.64 1.64 2crrA4 LEU 62 HD13 -0.37 -0.04 -0.09 -0.04 0.93 0.38 2crrA4 LEU 62 HD23 -0.13 -0.03 0.04 -0.04 0.89 0.73 2crrA4 GLY 63 H -0.16 0.33 -0.36 -0.55 8.43 7.69 2crrA4 GLY 63 HA2 -0.14 0.04 0.40 -0.51 4.01 3.81 2crrA4 GLY 63 HA3 -0.54 0.13 0.95 -0.51 4.01 4.04 2crrA4 VAL 64 H -0.07 0.16 0.19 -0.55 8.24 7.97 2crrA4 VAL 64 HA -0.09 0.19 0.39 -0.75 4.13 3.87 2crrA4 VAL 64 HB 0.03 0.01 0.04 -0.04 2.12 2.16 2crrA4 VAL 64 HG13 0.02 -0.00 0.09 -0.04 0.97 1.04 2crrA4 VAL 64 HG23 0.09 -0.02 0.01 -0.04 0.95 1.00 2crrA4 HIS 65 H -0.21 0.01 -0.31 -0.55 8.41 7.35 2crrA4 HIS 65 HA -0.03 0.09 0.41 -0.75 4.63 4.35 2crrA4 HIS 65 HB2 -0.03 0.06 -0.02 -0.04 3.26 3.24 2crrA4 HIS 65 HB3 -0.02 -0.04 0.04 -0.04 3.20 3.13 2crrA4 HIS 65 HD2 -0.03 0.06 -0.14 -0.04 6.97 6.81 2crrA4 HIS 65 HE1 -0.02 0.02 0.12 -0.04 7.75 7.83 2crrA4 ILE 66 H -0.60 0.08 -0.44 -0.55 8.25 6.73 2crrA4 ILE 66 HA -0.10 0.14 0.59 -0.75 4.18 4.06 2crrA4 ILE 66 HB -0.30 0.02 -0.07 -0.04 1.89 1.51 2crrA4 ILE 66 HG12 -0.04 0.06 -0.03 -0.04 1.49 1.44 2crrA4 ILE 66 HG13 -0.13 -0.13 -0.15 -0.04 1.21 0.76 2crrA4 ILE 66 HG23 -0.12 -0.01 -0.23 -0.04 0.93 0.54 2crrA4 ILE 66 HD13 -0.08 -0.04 -0.00 -0.04 0.88 0.71 2crrA4 SER 67 H -0.24 0.68 0.12 -0.55 8.46 8.48 2crrA4 SER 67 HA -0.26 0.11 0.52 -0.75 4.49 4.10 2crrA4 SER 67 HB2 -0.16 0.11 -0.07 -0.04 3.95 3.78 2crrA4 SER 67 HB3 -0.20 -0.01 -0.16 -0.04 3.93 3.51 2crrA4 ARG 68 H -0.43 0.03 0.12 -0.55 8.46 7.63 2crrA4 ARG 68 HA -0.10 0.28 0.87 -0.75 4.34 4.63 2crrA4 ARG 68 HB2 -1.08 -0.15 0.06 -0.04 1.90 0.69 2crrA4 ARG 68 HB3 0.27 -0.03 0.05 -0.04 1.80 2.05 2crrA4 ARG 68 HG2 -0.16 0.19 -0.29 -0.04 1.67 1.37 2crrA4 ARG 68 HG3 -0.05 0.01 -0.05 -0.04 1.67 1.54 2crrA4 ARG 68 HD2 0.08 0.03 0.07 -0.04 3.22 3.35 2crrA4 ARG 68 HD3 0.20 0.03 0.00 -0.04 3.22 3.41 2crrA4 VAL 69 H 0.10 0.28 0.12 -0.55 8.24 8.18 2crrA4 VAL 69 HA 0.07 0.07 0.74 -0.75 4.13 4.25 2crrA4 VAL 69 HB -0.01 0.02 -0.01 -0.04 2.12 2.08 2crrA4 VAL 69 HG13 -0.09 -0.03 -0.12 -0.04 0.97 0.68 2crrA4 VAL 69 HG23 -0.07 0.01 -0.41 -0.04 0.95 0.43 2crrA4 LYS 70 H 0.38 0.29 0.16 -0.55 8.42 8.69 2crrA4 LYS 70 HA 0.48 0.06 0.54 -0.75 4.32 4.64 2crrA4 LYS 70 HB2 0.05 -0.00 0.07 -0.04 1.87 1.95 2crrA4 LYS 70 HB3 0.11 0.12 0.00 -0.04 1.79 1.99 2crrA4 LYS 70 HG2 0.24 -0.12 -0.22 -0.04 1.46 1.32 2crrA4 LYS 70 HG3 0.14 0.11 0.01 -0.04 1.46 1.67 2crrA4 LYS 70 HD2 -1.62 -0.05 -0.05 -0.04 1.69 -0.07 2crrA4 LYS 70 HD3 -0.64 0.10 -0.11 -0.04 1.68 0.99 2crrA4 LYS 70 HE2 -0.72 0.10 -0.01 -0.04 2.99 2.32 2crrA4 LYS 70 HE3 -0.33 -0.01 -0.04 -0.04 2.99 2.58 2crrA4 SER 71 H 0.08 0.10 0.12 -0.55 8.46 8.22 2crrA4 SER 71 HA -0.74 0.05 0.40 -0.75 4.49 3.45 2crrA4 SER 71 HB2 -0.16 0.03 0.12 -0.04 3.95 3.89 2crrA4 SER 71 HB3 -0.30 -0.26 0.17 -0.04 3.93 3.50 2crrA4 VAL 72 H -0.22 -0.06 0.15 -0.55 8.24 7.57 2crrA4 VAL 72 HA -0.15 0.27 0.83 -0.75 4.13 4.33 2crrA4 VAL 72 HB -0.13 -0.06 0.02 -0.04 2.12 1.90 2crrA4 VAL 72 HG13 -0.38 0.01 -0.05 -0.04 0.97 0.51 2crrA4 VAL 72 HG23 0.09 0.05 -0.17 -0.04 0.95 0.88 2crrA4 ASN 73 H -0.16 -0.19 0.15 -0.55 8.53 7.79 2crrA4 ASN 73 HA -0.12 0.27 0.87 -0.75 4.76 5.02 2crrA4 ASN 73 HB2 -0.12 0.01 -0.01 -0.04 2.88 2.73 2crrA4 ASN 73 HB3 -0.10 -0.02 0.00 -0.04 2.79 2.62 2crrA4 ASN 73 HD21 -0.06 -0.01 -0.13 -0.04 7.03 6.78 2crrA4 ASN 73 HD22 -0.05 -0.00 -0.04 -0.04 7.74 7.60 2crrA4 LEU 74 H -0.14 -0.17 0.11 -0.55 8.37 7.62 2crrA4 LEU 74 HA -0.05 0.12 0.40 -0.75 4.35 4.07 2crrA4 LEU 74 HB2 -0.18 -0.18 0.15 -0.04 1.64 1.38 2crrA4 LEU 74 HB3 -0.07 0.08 0.00 -0.04 1.64 1.60 2crrA4 LEU 74 HG -0.16 -0.08 0.09 -0.04 1.64 1.45 2crrA4 LEU 74 HD13 -0.17 0.00 0.03 -0.04 0.93 0.75 2crrA4 LEU 74 HD23 -0.06 0.03 0.02 -0.04 0.89 0.84 2crrA4 ASP 75 H 0.01 -0.16 -0.27 -0.55 8.40 7.44 2crrA4 ASP 75 HA 0.03 0.15 0.59 -0.75 4.63 4.65 2crrA4 ASP 75 HB2 0.13 -0.05 -0.09 -0.04 2.71 2.65 2crrA4 ASP 75 HB3 0.02 0.15 -0.01 -0.04 2.70 2.82 2crrA4 GLN 76 H 0.04 0.08 0.10 -0.55 8.47 8.14 2crrA4 GLN 76 HA 0.17 0.17 0.65 -0.75 4.36 4.60 2crrA4 GLN 76 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 2crrA4 GLN 76 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 2crrA4 GLN 76 HG2 0.00 -0.01 0.01 -0.04 2.40 2.35 2crrA4 GLN 76 HG3 0.06 0.12 0.04 -0.04 2.39 2.57 2crrA4 GLN 76 HE21 0.09 -0.11 0.15 -0.04 6.97 7.06 2crrA4 GLN 76 HE22 0.01 -0.02 0.05 -0.04 7.69 7.69 2crrA4 TRP 77 H 0.30 0.15 0.15 -0.55 7.97 8.02 2crrA4 TRP 77 HA -0.13 0.21 0.87 -0.75 4.62 4.82 2crrA4 TRP 77 HB2 0.04 -0.02 -0.04 -0.04 3.23 3.17 2crrA4 TRP 77 HB3 -0.03 -0.06 0.03 -0.04 3.23 3.12 2crrA4 TRP 77 HD1 -0.06 -0.11 -0.96 -0.04 7.22 6.05 2crrA4 TRP 77 HE1 -0.05 0.31 -0.15 -0.04 10.20 10.26 2crrA4 TRP 77 HE3 -0.04 -0.10 -0.16 -0.04 7.59 7.25 2crrA4 TRP 77 HZ2 0.04 0.17 -0.04 -0.04 7.44 7.57 2crrA4 TRP 77 HZ3 0.04 0.05 -0.15 -0.04 7.13 7.03 2crrA4 TRP 77 HH2 0.01 0.01 -0.18 -0.04 7.19 6.99 2crrA4 THR 78 H 0.05 0.17 0.17 -0.55 8.28 8.12 2crrA4 THR 78 HA 0.26 0.27 0.95 -0.75 4.39 5.12 2crrA4 THR 78 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 2crrA4 THR 78 HG23 -0.05 0.09 -0.18 -0.04 1.22 1.03 2crrA4 ALA 79 H 0.24 0.25 0.16 -0.55 8.40 8.51 2crrA4 ALA 79 HA -0.28 0.07 0.36 -0.75 4.34 3.73 2crrA4 ALA 79 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 2crrA4 GLU 80 H 0.02 0.06 -0.26 -0.55 8.60 7.87 2crrA4 GLU 80 HA 0.04 0.12 0.33 -0.75 4.29 4.02 2crrA4 GLU 80 HB2 -0.02 -0.10 0.03 -0.04 2.09 1.96 2crrA4 GLU 80 HB3 0.04 0.12 -0.04 -0.04 1.99 2.08 2crrA4 GLU 80 HG2 0.01 -0.11 0.04 -0.04 2.34 2.24 2crrA4 GLU 80 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 2crrA4 GLN 81 H -0.02 0.04 -0.21 -0.55 8.47 7.74 2crrA4 GLN 81 HA 0.20 0.16 0.40 -0.75 4.36 4.36 2crrA4 GLN 81 HB2 0.00 -0.10 0.18 -0.04 2.15 2.19 2crrA4 GLN 81 HB3 -0.00 0.04 -0.01 -0.04 2.02 2.00 2crrA4 GLN 81 HG2 -0.71 0.02 -0.03 -0.04 2.40 1.64 2crrA4 GLN 81 HG3 -0.39 -0.03 -0.02 -0.04 2.39 1.92 2crrA4 GLN 81 HE21 -0.66 0.18 0.13 -0.04 6.97 6.58 2crrA4 GLN 81 HE22 -0.30 -0.17 0.18 -0.04 7.69 7.37 2crrA4 ILE 82 H 0.09 0.53 -0.08 -0.55 8.25 8.24 2crrA4 ILE 82 HA 0.14 0.04 0.34 -0.75 4.18 3.95 2crrA4 ILE 82 HB -0.19 0.04 0.13 -0.04 1.89 1.83 2crrA4 ILE 82 HG12 -0.08 0.10 -0.20 -0.04 1.49 1.27 2crrA4 ILE 82 HG13 -0.69 -0.08 -0.13 -0.04 1.21 0.27 2crrA4 ILE 82 HG23 -0.09 -0.00 -0.15 -0.04 0.93 0.65 2crrA4 ILE 82 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 2crrA4 GLN 83 H 0.01 0.72 -0.02 -0.55 8.47 8.64 2crrA4 GLN 83 HA 0.03 -0.03 0.32 -0.75 4.36 3.92 2crrA4 GLN 83 HB2 0.02 0.05 0.10 -0.04 2.15 2.28 2crrA4 GLN 83 HB3 0.05 0.11 0.00 -0.04 2.02 2.15 2crrA4 GLN 83 HG2 0.03 0.01 -0.03 -0.04 2.40 2.38 2crrA4 GLN 83 HG3 0.04 -0.01 0.02 -0.04 2.39 2.39 2crrA4 GLN 83 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 2crrA4 GLN 83 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2crrA4 CYS 84 H 0.11 0.29 -0.55 -0.55 8.50 7.80 2crrA4 CYS 84 HA 0.09 0.00 0.42 -0.75 4.58 4.34 2crrA4 CYS 84 HB2 0.19 0.17 0.18 -0.04 2.97 3.47 2crrA4 CYS 84 HB3 0.14 0.08 -0.05 -0.04 2.97 3.11 2crrA4 MET 85 H 0.15 0.45 -0.08 -0.55 8.47 8.44 2crrA4 MET 85 HA 0.08 -0.04 0.34 -0.75 4.52 4.15 2crrA4 MET 85 HB2 0.08 0.15 0.16 -0.04 2.15 2.51 2crrA4 MET 85 HB3 0.07 -0.05 -0.06 -0.04 2.03 1.95 2crrA4 MET 85 HG2 0.32 0.18 0.02 -0.04 2.63 3.11 2crrA4 MET 85 HG3 -0.01 -0.07 -0.05 -0.04 2.56 2.39 2crrA4 MET 85 HE3 -0.73 0.00 -0.25 -0.04 2.10 1.07 2crrA4 GLN 86 H 0.07 0.33 -0.22 -0.55 8.47 8.11 2crrA4 GLN 86 HA 0.08 0.02 0.38 -0.75 4.36 4.09 2crrA4 GLN 86 HB2 0.05 0.06 0.07 -0.04 2.15 2.28 2crrA4 GLN 86 HB3 0.05 -0.03 -0.05 -0.04 2.02 1.94 2crrA4 GLN 86 HG2 0.03 -0.07 -0.07 -0.04 2.40 2.26 2crrA4 GLN 86 HG3 0.06 -0.00 -0.08 -0.04 2.39 2.32 2crrA4 GLN 86 HE21 0.04 -0.01 -0.15 -0.04 6.97 6.82 2crrA4 GLN 86 HE22 0.01 -0.06 -0.10 -0.04 7.69 7.50 2crrA4 ASP 87 H 0.07 0.55 -0.05 -0.55 8.40 8.42 2crrA4 ASP 87 HA 0.05 -0.06 0.37 -0.75 4.63 4.23 2crrA4 ASP 87 HB2 0.07 0.06 0.24 -0.04 2.71 3.04 2crrA4 ASP 87 HB3 0.06 -0.00 0.01 -0.04 2.70 2.72 2crrA4 MET 88 H 0.08 0.60 0.07 -0.55 8.47 8.67 2crrA4 MET 88 HA 0.09 -0.03 0.57 -0.75 4.52 4.39 2crrA4 MET 88 HB2 0.10 -0.07 0.22 -0.04 2.15 2.35 2crrA4 MET 88 HB3 0.10 -0.07 0.38 -0.04 2.03 2.40 2crrA4 MET 88 HG2 0.14 0.06 -0.06 -0.04 2.63 2.73 2crrA4 MET 88 HG3 0.14 0.04 -0.13 -0.04 2.56 2.57 2crrA4 MET 88 HE3 0.19 -0.05 -0.12 -0.04 2.10 2.08 2crrA4 GLY 89 H 0.10 0.14 0.23 -0.55 8.43 8.36 2crrA4 GLY 89 HA2 0.15 -0.02 0.48 -0.51 4.01 4.11 2crrA4 GLY 89 HA3 0.12 -0.02 0.41 -0.51 4.01 4.02 2crrA4 ASN 90 H 0.18 0.12 0.18 -0.55 8.53 8.47 2crrA4 ASN 90 HA 0.15 0.05 0.52 -0.75 4.76 4.73 2crrA4 ASN 90 HB2 0.14 0.06 0.13 -0.04 2.88 3.17 2crrA4 ASN 90 HB3 0.15 0.04 0.16 -0.04 2.79 3.09 2crrA4 ASN 90 HD21 0.18 0.13 0.08 -0.04 7.03 7.38 2crrA4 ASN 90 HD22 0.25 -0.06 0.13 -0.04 7.74 8.02 2crrA4 THR 91 H 0.11 0.06 0.00 -0.55 8.28 7.90 2crrA4 THR 91 HA 0.08 0.05 0.38 -0.75 4.39 4.14 2crrA4 THR 91 HB 0.07 0.05 0.16 -0.04 4.32 4.55 2crrA4 THR 91 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 2crrA4 LYS 92 H 0.08 0.31 -0.06 -0.55 8.42 8.20 2crrA4 LYS 92 HA 0.05 -0.01 0.42 -0.75 4.32 4.02 2crrA4 LYS 92 HB2 0.08 0.44 0.22 -0.04 1.87 2.56 2crrA4 LYS 92 HB3 0.06 -0.05 -0.00 -0.04 1.79 1.75 2crrA4 LYS 92 HG2 0.03 -0.10 0.07 -0.04 1.46 1.42 2crrA4 LYS 92 HG3 0.05 -0.02 0.13 -0.04 1.46 1.58 2crrA4 LYS 92 HD2 0.04 -0.07 0.09 -0.04 1.69 1.71 2crrA4 LYS 92 HD3 0.05 0.25 0.18 -0.04 1.68 2.13 2crrA4 LYS 92 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2crrA4 LYS 92 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.95 2crrA4 ALA 93 H 0.13 0.44 -0.33 -0.55 8.40 8.09 2crrA4 ALA 93 HA 0.31 -0.02 0.33 -0.75 4.34 4.21 2crrA4 ALA 93 HB3 0.17 0.02 0.09 -0.04 1.41 1.65 2crrA4 ARG 94 H 0.12 0.67 -0.35 -0.55 8.46 8.34 2crrA4 ARG 94 HA 0.10 -0.06 0.59 -0.75 4.34 4.22 2crrA4 ARG 94 HB2 0.08 0.18 0.18 -0.04 1.90 2.30 2crrA4 ARG 94 HB3 0.08 -0.03 0.05 -0.04 1.80 1.85 2crrA4 ARG 94 HG2 0.12 -0.06 0.05 -0.04 1.67 1.73 2crrA4 ARG 94 HG3 0.12 0.15 0.09 -0.04 1.67 1.98 2crrA4 ARG 94 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.25 2crrA4 ARG 94 HD3 0.09 0.01 0.02 -0.04 3.22 3.29 2crrA4 LEU 95 H 0.06 0.40 0.04 -0.55 8.37 8.32 2crrA4 LEU 95 HA 0.01 0.07 0.38 -0.75 4.35 4.05 2crrA4 LEU 95 HB2 0.01 0.05 0.10 -0.04 1.64 1.75 2crrA4 LEU 95 HB3 0.00 -0.06 0.15 -0.04 1.64 1.69 2crrA4 LEU 95 HG 0.04 0.24 0.11 -0.04 1.64 2.00 2crrA4 LEU 95 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 2crrA4 LEU 95 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2crrA4 LEU 96 H 0.03 0.13 -0.93 -0.55 8.37 7.06 2crrA4 LEU 96 HA -0.17 0.12 0.94 -0.75 4.35 4.49 2crrA4 LEU 96 HB2 -0.06 0.05 -0.11 -0.04 1.64 1.48 2crrA4 LEU 96 HB3 -0.09 -0.04 0.11 -0.04 1.64 1.58 2crrA4 LEU 96 HG -0.23 -0.02 -0.05 -0.04 1.64 1.30 2crrA4 LEU 96 HD13 -1.01 -0.05 -0.13 -0.04 0.93 -0.30 2crrA4 LEU 96 HD23 -0.24 -0.01 -0.00 -0.04 0.89 0.59 2crrA4 TYR 97 H 0.14 0.62 0.26 -0.55 8.29 8.75 2crrA4 TYR 97 HA -0.04 0.10 0.66 -0.75 4.56 4.53 2crrA4 TYR 97 HB2 -0.09 0.13 0.25 -0.04 3.06 3.31 2crrA4 TYR 97 HB3 -0.26 -0.04 0.05 -0.04 2.98 2.69 2crrA4 TYR 97 HD2 -0.17 0.20 0.15 -0.04 7.15 7.29 2crrA4 TYR 97 HE2 -0.05 0.03 0.03 -0.04 6.85 6.82 2crrA4 GLU 98 H 0.09 0.25 0.19 -0.55 8.60 8.58 2crrA4 GLU 98 HA -0.12 0.03 0.61 -0.75 4.29 4.06 2crrA4 GLU 98 HB2 0.05 0.03 0.32 -0.04 2.09 2.45 2crrA4 GLU 98 HB3 -0.01 -0.05 0.25 -0.04 1.99 2.14 2crrA4 GLU 98 HG2 -0.11 -0.04 0.02 -0.04 2.34 2.17 2crrA4 GLU 98 HG3 0.06 0.01 0.04 -0.04 2.34 2.41 2crrA4 ALA 99 H -0.03 0.33 -1.04 -0.55 8.40 7.11 2crrA4 ALA 99 HA -0.02 0.16 0.80 -0.75 4.34 4.53 2crrA4 ALA 99 HB3 -0.06 0.07 -0.12 -0.04 1.41 1.25 2crrA4 ASN 100 H -0.00 0.38 0.02 -0.55 8.53 8.38 2crrA4 ASN 100 HA 0.02 0.13 0.59 -0.75 4.76 4.74 2crrA4 ASN 100 HB2 0.05 0.08 -0.06 -0.04 2.88 2.91 2crrA4 ASN 100 HB3 0.03 -0.03 0.15 -0.04 2.79 2.90 2crrA4 ASN 100 HD21 -0.04 -0.08 -0.04 -0.04 7.03 6.84 2crrA4 ASN 100 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2crrA4 LEU 101 H -0.01 0.09 -0.93 -0.55 8.37 6.97 2crrA4 LEU 101 HA 0.03 0.03 0.43 -0.75 4.35 4.08 2crrA4 LEU 101 HB2 -0.16 0.11 -0.13 -0.04 1.64 1.41 2crrA4 LEU 101 HB3 -0.32 0.02 -0.04 -0.04 1.64 1.25 2crrA4 LEU 101 HG -0.34 0.04 -0.00 -0.04 1.64 1.29 2crrA4 LEU 101 HD13 -0.89 -0.01 -0.00 -0.04 0.93 -0.01 2crrA4 LEU 101 HD23 -1.06 -0.03 -0.02 -0.04 0.89 -0.25 2crrA4 PRO 102 HA 0.09 0.10 0.40 -0.51 4.44 4.52 2crrA4 PRO 102 HB2 0.11 -0.12 -0.12 -0.04 2.28 2.11 2crrA4 PRO 102 HB3 0.14 0.07 0.06 -0.04 2.02 2.24 2crrA4 PRO 102 HG2 0.24 -0.06 -0.05 -0.04 2.03 2.11 2crrA4 PRO 102 HG3 0.19 0.05 0.00 -0.04 2.03 2.23 2crrA4 PRO 102 HD2 -0.15 0.07 0.16 -0.04 3.68 3.72 2crrA4 PRO 102 HD3 0.19 0.18 0.16 -0.04 3.65 4.14 2crrA4 GLU 103 H 0.06 0.13 0.14 -0.55 8.60 8.38 2crrA4 GLU 103 HA 0.06 0.16 0.37 -0.75 4.29 4.12 2crrA4 GLU 103 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 2crrA4 GLU 103 HB3 0.04 -0.07 0.11 -0.04 1.99 2.03 2crrA4 GLU 103 HG2 0.03 -0.00 -0.23 -0.04 2.34 2.09 2crrA4 GLU 103 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 2crrA4 ASN 104 H 0.07 0.00 -0.32 -0.55 8.53 7.73 2crrA4 ASN 104 HA 0.03 0.25 0.74 -0.75 4.76 5.03 2crrA4 ASN 104 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2crrA4 ASN 104 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.74 2crrA4 ASN 104 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.99 2crrA4 ASN 104 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 2crrA4 PHE 105 H 0.17 0.46 -0.64 -0.55 8.34 7.78 2crrA4 PHE 105 HA -0.05 -0.06 0.34 -0.75 4.62 4.09 2crrA4 PHE 105 HB2 -0.03 0.00 0.05 -0.04 3.15 3.13 2crrA4 PHE 105 HB3 -0.03 0.10 0.01 -0.04 3.06 3.10 2crrA4 PHE 105 HD2 -0.10 0.01 -0.06 -0.04 7.28 7.08 2crrA4 PHE 105 HE2 -0.37 0.00 -0.12 -0.04 7.38 6.85 2crrA4 PHE 105 HZ -0.11 0.02 -0.08 -0.04 7.32 7.11 2crrA4 ARG 106 H -0.37 0.13 0.07 -0.55 8.46 7.74 2crrA4 ARG 106 HA -0.64 0.12 0.72 -0.75 4.34 3.79 2crrA4 ARG 106 HB2 -0.20 -0.07 0.05 -0.04 1.90 1.64 2crrA4 ARG 106 HB3 -0.24 0.00 -0.04 -0.04 1.80 1.48 2crrA4 ARG 106 HG2 -0.17 0.24 -0.84 -0.04 1.67 0.86 2crrA4 ARG 106 HG3 -0.11 -0.06 -0.12 -0.04 1.67 1.34 2crrA4 ARG 106 HD2 -0.10 -0.05 -0.05 -0.04 3.22 2.98 2crrA4 ARG 106 HD3 -0.15 -0.07 -0.02 -0.04 3.22 2.94 2crrA4 ARG 107 H -0.73 0.16 0.03 -0.55 8.46 7.36 2crrA4 ARG 107 HA -0.54 0.06 0.37 -0.75 4.34 3.48 2crrA4 ARG 107 HB2 -0.23 -0.05 0.07 -0.04 1.90 1.65 2crrA4 ARG 107 HB3 -0.12 0.04 -0.05 -0.04 1.80 1.63 2crrA4 ARG 107 HG2 0.09 0.16 0.07 -0.04 1.67 1.95 2crrA4 ARG 107 HG3 -0.18 -0.05 -0.01 -0.04 1.67 1.39 2crrA4 ARG 107 HD2 0.03 -0.10 -0.25 -0.04 3.22 2.85 2crrA4 ARG 107 HD3 0.14 -0.00 -0.21 -0.04 3.22 3.11 2crrA4 PRO 108 HA -0.10 0.04 0.47 -0.51 4.44 4.33 2crrA4 PRO 108 HB2 0.02 -0.07 -0.06 -0.04 2.28 2.13 2crrA4 PRO 108 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 2crrA4 PRO 108 HG2 0.06 -0.04 0.04 -0.04 2.03 2.05 2crrA4 PRO 108 HG3 -0.03 0.01 -0.02 -0.04 2.03 1.95 2crrA4 PRO 108 HD2 -0.43 0.15 0.18 -0.04 3.68 3.54 2crrA4 PRO 108 HD3 -0.77 0.21 0.18 -0.04 3.65 3.22 2crrA4 GLN 109 H -0.04 0.07 0.21 -0.55 8.47 8.17 2crrA4 GLN 109 HA -0.01 0.22 0.75 -0.75 4.36 4.56 2crrA4 GLN 109 HB2 -0.03 -0.04 0.15 -0.04 2.15 2.19 2crrA4 GLN 109 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 2crrA4 GLN 109 HG2 -0.05 0.13 -0.13 -0.04 2.40 2.31 2crrA4 GLN 109 HG3 -0.04 0.01 0.00 -0.04 2.39 2.33 2crrA4 GLN 109 HE21 -0.02 0.09 -0.04 -0.04 6.97 6.95 2crrA4 GLN 109 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.62 2crrA4 THR 110 H 0.00 0.03 0.12 -0.55 8.28 7.88 2crrA4 THR 110 HA 0.01 0.15 0.59 -0.75 4.39 4.38 2crrA4 THR 110 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 2crrA4 THR 110 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 2crrA4 ASP 111 H 0.01 0.22 0.18 -0.55 8.40 8.26 2crrA4 ASP 111 HA 0.01 0.08 0.34 -0.75 4.63 4.30 2crrA4 ASP 111 HB2 -0.02 0.05 -0.00 -0.04 2.71 2.70 2crrA4 ASP 111 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 2crrA4 GLN 112 H 0.02 0.10 -0.11 -0.55 8.47 7.93 2crrA4 GLN 112 HA -0.02 0.09 0.29 -0.75 4.36 3.97 2crrA4 GLN 112 HB2 0.12 0.09 -0.01 -0.04 2.15 2.31 2crrA4 GLN 112 HB3 0.04 0.02 0.08 -0.04 2.02 2.13 2crrA4 GLN 112 HG2 0.04 -0.16 -0.06 -0.04 2.40 2.18 2crrA4 GLN 112 HG3 0.09 0.06 -0.13 -0.04 2.39 2.36 2crrA4 GLN 112 HE21 0.03 -0.09 0.01 -0.04 6.97 6.88 2crrA4 GLN 112 HE22 0.03 0.07 0.00 -0.04 7.69 7.75 2crrA4 ALA 113 H 0.08 0.07 -0.61 -0.55 8.40 7.40 2crrA4 ALA 113 HA 0.32 0.12 0.59 -0.75 4.34 4.63 2crrA4 ALA 113 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 2crrA4 VAL 114 H 0.08 0.51 0.03 -0.55 8.24 8.32 2crrA4 VAL 114 HA 0.25 0.03 0.30 -0.75 4.13 3.95 2crrA4 VAL 114 HB 0.04 -0.04 0.08 -0.04 2.12 2.17 2crrA4 VAL 114 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.86 2crrA4 VAL 114 HG23 0.06 -0.01 -0.29 -0.04 0.95 0.67 2crrA4 GLU 115 H -0.03 0.56 -0.20 -0.55 8.60 8.38 2crrA4 GLU 115 HA -0.08 -0.04 0.30 -0.75 4.29 3.71 2crrA4 GLU 115 HB2 -0.17 -0.04 0.00 -0.04 2.09 1.84 2crrA4 GLU 115 HB3 -0.47 0.11 -0.03 -0.04 1.99 1.57 2crrA4 GLU 115 HG2 -0.29 0.03 -0.11 -0.04 2.34 1.93 2crrA4 GLU 115 HG3 -0.16 -0.05 0.02 -0.04 2.34 2.10 2crrA4 PHE 116 H -0.01 0.35 -0.37 -0.55 8.34 7.76 2crrA4 PHE 116 HA 0.04 0.04 0.57 -0.75 4.62 4.52 2crrA4 PHE 116 HB2 0.10 0.10 0.28 -0.04 3.15 3.59 2crrA4 PHE 116 HB3 0.09 -0.04 0.04 -0.04 3.06 3.10 2crrA4 PHE 116 HD2 0.04 0.01 0.10 -0.04 7.28 7.39 2crrA4 PHE 116 HE2 0.02 -0.03 0.01 -0.04 7.38 7.34 2crrA4 PHE 116 HZ 0.02 -0.02 0.00 -0.04 7.32 7.27 2crrA4 PHE 117 H 0.39 0.63 0.10 -0.55 8.34 8.91 2crrA4 PHE 117 HA 0.16 0.01 0.31 -0.75 4.62 4.35 2crrA4 PHE 117 HB2 0.13 -0.02 0.03 -0.04 3.15 3.25 2crrA4 PHE 117 HB3 0.11 0.01 0.07 -0.04 3.06 3.21 2crrA4 PHE 117 HD2 0.07 -0.06 -0.04 -0.04 7.28 7.21 2crrA4 PHE 117 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.21 2crrA4 PHE 117 HZ 0.02 0.07 -0.05 -0.04 7.32 7.33 2crrA4 ILE 118 H 0.09 0.65 -0.25 -0.55 8.25 8.19 2crrA4 ILE 118 HA -0.31 0.06 0.35 -0.75 4.18 3.53 2crrA4 ILE 118 HB -0.07 0.12 -0.02 -0.04 1.89 1.87 2crrA4 ILE 118 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.39 2crrA4 ILE 118 HG13 0.13 0.10 -0.02 -0.04 1.21 1.39 2crrA4 ILE 118 HG23 -0.29 -0.03 -0.14 -0.04 0.93 0.44 2crrA4 ILE 118 HD13 0.05 -0.06 -0.13 -0.04 0.88 0.70 2crrA4 ARG 119 H 0.02 0.39 -0.24 -0.55 8.46 8.08 2crrA4 ARG 119 HA -0.03 -0.01 0.53 -0.75 4.34 4.07 2crrA4 ARG 119 HB2 0.12 0.14 0.41 -0.04 1.90 2.53 2crrA4 ARG 119 HB3 0.08 -0.08 0.07 -0.04 1.80 1.83 2crrA4 ARG 119 HG2 -0.04 -0.06 0.10 -0.04 1.67 1.63 2crrA4 ARG 119 HG3 -0.06 0.20 0.17 -0.04 1.67 1.94 2crrA4 ARG 119 HD2 0.07 -0.04 0.01 -0.04 3.22 3.22 2crrA4 ARG 119 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2crrA4 ASP 120 H 0.11 0.82 0.03 -0.55 8.40 8.81 2crrA4 ASP 120 HA 0.06 -0.04 0.52 -0.75 4.63 4.42 2crrA4 ASP 120 HB2 0.24 0.10 -0.02 -0.04 2.71 2.98 2crrA4 ASP 120 HB3 0.10 -0.02 0.11 -0.04 2.70 2.85 2crrA4 LYS 121 H -0.02 0.19 -0.74 -0.55 8.42 7.30 2crrA4 LYS 121 HA 0.17 0.01 0.73 -0.75 4.32 4.48 2crrA4 LYS 121 HB2 -0.51 0.04 0.01 -0.04 1.87 1.37 2crrA4 LYS 121 HB3 -0.39 -0.03 0.08 -0.04 1.79 1.41 2crrA4 LYS 121 HG2 -0.53 0.00 -0.10 -0.04 1.46 0.79 2crrA4 LYS 121 HG3 -0.13 0.03 0.02 -0.04 1.46 1.34 2crrA4 LYS 121 HD2 -0.47 -0.03 -0.08 -0.04 1.69 1.07 2crrA4 LYS 121 HD3 -0.78 -0.08 -0.09 -0.04 1.68 0.68 2crrA4 LYS 121 HE2 -0.18 -0.01 -0.09 -0.04 2.99 2.66 2crrA4 LYS 121 HE3 -0.10 0.05 -0.19 -0.04 2.99 2.70 2crrA4 TYR 122 H 0.05 0.16 -0.13 -0.55 8.29 7.82 2crrA4 TYR 122 HA 0.04 0.23 0.90 -0.75 4.56 4.97 2crrA4 TYR 122 HB2 -0.25 0.10 0.13 -0.04 3.06 3.00 2crrA4 TYR 122 HB3 -0.21 -0.00 -0.06 -0.04 2.98 2.66 2crrA4 TYR 122 HD2 -0.29 0.08 -0.03 -0.04 7.15 6.87 2crrA4 TYR 122 HE2 -0.46 -0.03 -0.09 -0.04 6.85 6.24 2crrA4 GLU 123 H 0.03 0.20 0.33 -0.55 8.60 8.62 2crrA4 GLU 123 HA -0.03 0.08 0.46 -0.75 4.29 4.05 2crrA4 GLU 123 HB2 -0.03 -0.10 0.30 -0.04 2.09 2.23 2crrA4 GLU 123 HB3 0.01 -0.13 0.22 -0.04 1.99 2.04 2crrA4 GLU 123 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.28 2crrA4 GLU 123 HG3 -0.04 0.01 0.07 -0.04 2.34 2.34 2crrA4 LYS 124 H 0.01 0.32 0.14 -0.55 8.42 8.34 2crrA4 LYS 124 HA -0.01 0.08 0.37 -0.75 4.32 4.00 2crrA4 LYS 124 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 2crrA4 LYS 124 HB3 -0.02 0.03 0.07 -0.04 1.79 1.82 2crrA4 LYS 124 HG2 0.01 0.02 0.00 -0.04 1.46 1.46 2crrA4 LYS 124 HG3 0.03 -0.05 -0.03 -0.04 1.46 1.38 2crrA4 LYS 124 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 2crrA4 LYS 124 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2crrA4 LYS 124 HE2 0.04 -0.07 0.04 -0.04 2.99 2.95 2crrA4 LYS 124 HE3 -0.01 0.05 0.03 -0.04 2.99 3.01 2crrA4 LYS 125 H -0.00 -0.06 -0.95 -0.55 8.42 6.86 2crrA4 LYS 125 HA 0.01 0.09 -0.14 -0.75 4.32 3.53 2crrA4 LYS 125 HB2 -0.08 0.19 -0.15 -0.04 1.87 1.79 2crrA4 LYS 125 HB3 -0.12 -0.08 0.12 -0.04 1.79 1.67 2crrA4 LYS 125 HG2 -0.11 0.31 -0.32 -0.04 1.46 1.30 2crrA4 LYS 125 HG3 -0.31 -0.10 -0.07 -0.04 1.46 0.94 2crrA4 LYS 125 HD2 -0.72 -0.12 -0.03 -0.04 1.69 0.78 2crrA4 LYS 125 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 2crrA4 LYS 125 HE2 0.03 -0.12 0.04 -0.04 2.99 2.90 2crrA4 LYS 125 HE3 -0.10 0.18 0.08 -0.04 2.99 3.11 2crrA4 LYS 126 H -0.02 0.32 -0.21 -0.55 8.42 7.95 2crrA4 LYS 126 HA -0.13 0.09 0.38 -0.75 4.32 3.90 2crrA4 LYS 126 HB2 -0.25 0.25 0.20 -0.04 1.87 2.03 2crrA4 LYS 126 HB3 -0.72 -0.01 -0.02 -0.04 1.79 1.00 2crrA4 LYS 126 HG2 -0.17 0.00 0.02 -0.04 1.46 1.28 2crrA4 LYS 126 HG3 -0.09 -0.03 -0.01 -0.04 1.46 1.29 2crrA4 LYS 126 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 2crrA4 LYS 126 HD3 -0.10 -0.01 0.02 -0.04 1.68 1.55 2crrA4 LYS 126 HE2 -0.10 -0.05 -0.01 -0.04 2.99 2.79 2crrA4 LYS 126 HE3 -0.34 0.06 -0.02 -0.04 2.99 2.64 2crrA4 TYR 127 H 0.03 0.14 -0.02 -0.55 8.29 7.89 2crrA4 TYR 127 HA -0.02 0.16 0.52 -0.75 4.56 4.46 2crrA4 TYR 127 HB2 -0.04 0.09 0.13 -0.04 3.06 3.20 2crrA4 TYR 127 HB3 -0.06 -0.09 -0.10 -0.04 2.98 2.69 2crrA4 TYR 127 HD2 -0.03 0.18 -0.07 -0.04 7.15 7.19 2crrA4 TYR 127 HE2 0.07 -0.04 -0.08 -0.04 6.85 6.75 2crrA4 TYR 128 H 0.08 0.40 -1.17 -0.55 8.29 7.05 2crrA4 TYR 128 HA -0.20 0.13 0.76 -0.75 4.56 4.50 2crrA4 TYR 128 HB2 -0.10 -0.08 -0.07 -0.04 3.06 2.76 2crrA4 TYR 128 HB3 -0.10 0.22 0.12 -0.04 2.98 3.18 2crrA4 TYR 128 HD2 -0.53 -0.01 -0.10 -0.04 7.15 6.47 2crrA4 TYR 128 HE2 -0.38 -0.04 -0.07 -0.04 6.85 6.31 2crrA4 ASP 129 H -0.50 0.48 0.17 -0.55 8.40 8.00 2crrA4 ASP 129 HA -0.21 0.04 0.72 -0.75 4.63 4.43 2crrA4 ASP 129 HB2 -0.18 0.10 0.13 -0.04 2.71 2.72 2crrA4 ASP 129 HB3 -0.28 0.03 0.27 -0.04 2.70 2.68 2crrA4 LYS 130 H -0.18 0.24 0.23 -0.55 8.42 8.16 2crrA4 LYS 130 HA -0.25 0.19 0.61 -0.75 4.32 4.12 2crrA4 LYS 130 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 2crrA4 LYS 130 HB3 0.04 0.10 0.06 -0.04 1.79 1.95 2crrA4 LYS 130 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 2crrA4 LYS 130 HG3 -0.06 -0.14 0.20 -0.04 1.46 1.41 2crrA4 LYS 130 HD2 -0.04 0.05 -0.56 -0.04 1.69 1.10 2crrA4 LYS 130 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 2crrA4 LYS 130 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.90 2crrA4 LYS 130 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.88 2crrA4 ASN 131 H -0.10 0.08 0.04 -0.55 8.53 8.00 2crrA4 ASN 131 HA -0.05 0.11 0.32 -0.75 4.76 4.39 2crrA4 ASN 131 HB2 -0.07 -0.02 0.09 -0.04 2.88 2.84 2crrA4 ASN 131 HB3 -0.05 0.05 -0.06 -0.04 2.79 2.69 2crrA4 ASN 131 HD21 -0.05 0.01 0.05 -0.04 7.03 7.01 2crrA4 ASN 131 HD22 -0.03 0.01 0.03 -0.04 7.74 7.70 2crrA4 ALA 132 H -0.13 0.07 -0.48 -0.55 8.40 7.31 2crrA4 ALA 132 HA -0.06 0.03 0.34 -0.75 4.34 3.89 2crrA4 ALA 132 HB3 -0.12 0.02 0.03 -0.04 1.41 1.30 2crrA4 ILE 133 H -0.10 0.40 -0.82 -0.55 8.25 7.19 2crrA4 ILE 133 HA -0.04 0.04 0.58 -0.75 4.18 4.00 2crrA4 ILE 133 HB -0.03 0.18 0.26 -0.04 1.89 2.26 2crrA4 ILE 133 HG12 -0.17 0.03 0.07 -0.04 1.49 1.38 2crrA4 ILE 133 HG13 -0.02 -0.04 0.09 -0.04 1.21 1.19 2crrA4 ILE 133 HG23 0.01 -0.04 0.08 -0.04 0.93 0.94 2crrA4 ILE 133 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.76 2crrA4 ALA 134 H -0.03 0.52 -0.27 -0.55 8.40 8.08 2crrA4 ALA 134 HA -0.01 0.13 0.47 -0.75 4.34 4.17 2crrA4 ALA 134 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.43 2crrA4 ILE 135 H -0.01 0.03 -0.79 -0.55 8.25 6.94 2crrA4 ILE 135 HA 0.00 -0.05 0.46 -0.75 4.18 3.84 2crrA4 ILE 135 HB 0.01 0.04 0.06 -0.04 1.89 1.96 2crrA4 ILE 135 HG12 0.01 0.00 0.01 -0.04 1.49 1.48 2crrA4 ILE 135 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.13 2crrA4 ILE 135 HG23 0.01 0.06 -0.09 -0.04 0.93 0.87 2crrA4 ILE 135 HD13 -0.00 0.02 0.03 -0.04 0.88 0.89 2crrA4 SER 136 H 0.01 0.02 0.17 -0.55 8.46 8.11 2crrA4 SER 136 HA 0.00 0.06 0.31 -0.75 4.49 4.11 2crrA4 SER 136 HB2 0.01 -0.03 0.10 -0.04 3.95 3.98 2crrA4 SER 136 HB3 0.01 0.00 0.14 -0.04 3.93 4.03 2crrA4 GLY 137 H 0.01 0.05 0.12 -0.55 8.43 8.06 2crrA4 GLY 137 HA2 0.01 0.22 0.65 -0.51 4.01 4.38 2crrA4 GLY 137 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 2crrA4 PRO 138 HA 0.01 0.01 0.36 -0.51 4.44 4.32 2crrA4 PRO 138 HB2 0.02 0.04 -0.13 -0.04 2.28 2.17 2crrA4 PRO 138 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 2crrA4 PRO 138 HG2 0.02 -0.01 -0.00 -0.04 2.03 1.99 2crrA4 PRO 138 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2crrA4 PRO 138 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 2crrA4 PRO 138 HD3 0.01 0.43 0.25 -0.04 3.65 4.30 2crrA4 SER 139 H 0.01 0.11 0.08 -0.55 8.46 8.12 2crrA4 SER 139 HA 0.01 0.06 0.47 -0.75 4.49 4.27 2crrA4 SER 139 HB2 0.01 0.04 0.11 -0.04 3.95 4.06 2crrA4 SER 139 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 2crrA4 SER 140 H 0.01 0.26 0.23 -0.55 8.46 8.41 2crrA4 SER 140 HA 0.01 0.08 0.27 -0.75 4.49 4.10 2crrA4 SER 140 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 2crrA4 SER 140 HB3 0.01 -0.10 0.07 -0.04 3.93 3.86 2crrA4 GLY 141 H 0.01 -0.01 -0.26 -0.55 8.43 7.62 2crrA4 GLY 141 HA2 0.01 0.04 0.11 -0.51 4.01 3.66 2crrA4 GLY 141 HA3 0.01 -0.00 0.11 -0.51 4.01 3.61