============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 6 0.840 11.361 15.402 60.586 -99.200 -91.000 TYR 16 0.840 5.987 16.902 58.209 -99.200 -91.000 PHE 19 1.000 12.016 17.743 56.731 -99.200 -91.000 TYR 35 0.840 0.034 36.842 39.852 -99.200 -91.000 TYR 49 0.840 23.475 18.451 42.968 -99.200 -91.000 TYR 72 0.840 11.409 15.770 39.632 -99.200 -91.000 TYR 76 0.840 18.473 4.699 49.560 -99.200 -91.000 PHE 80 1.000 27.011 -2.083 54.074 -99.200 -91.000 TYR 87 0.840 28.157 5.696 45.645 -99.200 -91.000 HIS 88 0.900 21.613 2.504 48.901 -99.200 -91.000 PHE 90 1.000 15.256 7.004 42.688 -99.200 -91.000 PHE 119 1.000 13.407 0.832 42.389 -99.200 -91.000 TYR 123 0.840 4.986 9.977 42.868 -99.200 -91.000 PHE 158 1.000 18.186 -2.463 50.759 -99.200 -91.000 PHE 166 1.000 14.120 5.216 52.077 -99.200 -91.000 PHE 180 1.000 1.800 20.358 45.325 -99.200 -91.000 TYR 182 0.840 -4.990 19.105 50.239 -99.200 -91.000 PHE 191 1.000 3.569 14.512 63.503 -99.200 -91.000 PHE 195 1.000 -1.424 10.901 55.673 -99.200 -91.000 TRP 208 1.040 5.193 21.861 42.049 -99.200 -91.000 TRP6 208 1.020 7.454 21.518 41.590 -99.200 -91.000 HIS 216 0.900 6.920 32.849 34.938 -99.200 -91.000 TRP 237 1.040 -10.699 23.278 43.128 -99.200 -91.000 TRP6 237 1.020 -8.523 23.111 43.967 -99.200 -91.000 TYR 254 0.840 14.000 28.796 36.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pafB1 VAL 1 HA 0.07 0.09 0.22 -0.75 4.13 3.76 1pafB1 VAL 1 HB 0.07 -0.00 0.09 -0.04 2.12 2.24 1pafB1 VAL 1 HG13 0.12 0.01 -0.22 -0.04 0.97 0.84 1pafB1 VAL 1 HG23 0.13 -0.04 0.04 -0.04 0.95 1.03 1pafB1 ASN 2 H 0.05 0.13 0.16 -0.55 8.53 8.32 1pafB1 ASN 2 HA 0.04 0.07 0.65 -0.75 4.76 4.77 1pafB1 ASN 2 HB2 0.04 0.01 0.14 -0.04 2.88 3.03 1pafB1 ASN 2 HB3 0.04 0.03 0.08 -0.04 2.79 2.90 1pafB1 ASN 2 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 1pafB1 ASN 2 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 1pafB1 THR 3 H 0.05 0.21 0.15 -0.55 8.28 8.15 1pafB1 THR 3 HA 0.08 0.32 0.61 -0.75 4.39 4.65 1pafB1 THR 3 HB 0.07 0.02 -0.05 -0.04 4.32 4.32 1pafB1 THR 3 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 1pafB1 ILE 4 H 0.11 0.63 0.27 -0.55 8.25 8.71 1pafB1 ILE 4 HA 0.11 0.11 0.75 -0.75 4.18 4.40 1pafB1 ILE 4 HB 0.22 -0.04 0.10 -0.04 1.89 2.13 1pafB1 ILE 4 HG12 0.08 -0.03 -0.25 -0.04 1.49 1.25 1pafB1 ILE 4 HG13 0.06 0.00 -0.10 -0.04 1.21 1.13 1pafB1 ILE 4 HG23 0.25 0.01 -0.11 -0.04 0.93 1.05 1pafB1 ILE 4 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 1pafB1 ILE 5 H 0.12 0.18 0.11 -0.55 8.25 8.11 1pafB1 ILE 5 HA 0.08 0.18 0.89 -0.75 4.18 4.58 1pafB1 ILE 5 HB 0.07 -0.02 0.11 -0.04 1.89 2.00 1pafB1 ILE 5 HG12 0.04 0.00 -0.04 -0.04 1.49 1.45 1pafB1 ILE 5 HG13 0.05 0.02 -0.05 -0.04 1.21 1.19 1pafB1 ILE 5 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1pafB1 ILE 5 HD13 0.06 -0.01 -0.25 -0.04 0.88 0.64 1pafB1 TYR 6 H 0.05 0.86 0.34 -0.55 8.29 8.98 1pafB1 TYR 6 HA -0.09 0.17 0.94 -0.75 4.56 4.82 1pafB1 TYR 6 HB2 -0.87 0.06 -0.17 -0.04 3.06 2.04 1pafB1 TYR 6 HB3 -0.52 -0.01 0.04 -0.04 2.98 2.45 1pafB1 TYR 6 HD2 -0.20 0.03 -0.05 -0.04 7.15 6.89 1pafB1 TYR 6 HE2 0.11 -0.06 -0.18 -0.04 6.85 6.68 1pafB1 ASN 7 H -0.36 0.22 0.05 -0.55 8.53 7.89 1pafB1 ASN 7 HA -0.22 0.09 0.82 -0.75 4.76 4.69 1pafB1 ASN 7 HB2 -0.10 0.03 0.05 -0.04 2.88 2.81 1pafB1 ASN 7 HB3 -0.16 0.04 0.20 -0.04 2.79 2.83 1pafB1 ASN 7 HD21 -0.05 -0.00 -0.05 -0.04 7.03 6.89 1pafB1 ASN 7 HD22 -0.05 0.03 0.03 -0.04 7.74 7.71 1pafB1 VAL 8 H -0.24 0.44 0.37 -0.55 8.24 8.26 1pafB1 VAL 8 HA -0.36 0.09 0.45 -0.75 4.13 3.56 1pafB1 VAL 8 HB -0.07 -0.02 -0.11 -0.04 2.12 1.88 1pafB1 VAL 8 HG13 0.00 -0.02 0.00 -0.04 0.97 0.92 1pafB1 VAL 8 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.80 1pafB1 GLY 9 H -0.11 0.46 0.15 -0.55 8.43 8.38 1pafB1 GLY 9 HA2 -0.05 0.06 0.54 -0.51 4.01 4.05 1pafB1 GLY 9 HA3 -0.06 -0.03 0.28 -0.51 4.01 3.69 1pafB1 SER 10 H -0.10 0.20 -0.61 -0.55 8.46 7.40 1pafB1 SER 10 HA -0.00 0.06 0.37 -0.75 4.49 4.16 1pafB1 SER 10 HB2 -0.03 -0.01 -0.49 -0.04 3.95 3.38 1pafB1 SER 10 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.92 1pafB1 THR 11 H 0.08 0.20 0.07 -0.55 8.28 8.09 1pafB1 THR 11 HA 0.08 0.19 0.92 -0.75 4.39 4.84 1pafB1 THR 11 HB 0.48 -0.03 0.09 -0.04 4.32 4.82 1pafB1 THR 11 HG23 0.11 0.05 -0.02 -0.04 1.22 1.31 1pafB1 THR 12 H 0.14 0.27 0.27 -0.55 8.28 8.41 1pafB1 THR 12 HA -0.09 0.18 0.52 -0.75 4.39 4.25 1pafB1 THR 12 HB -0.07 0.03 0.15 -0.04 4.32 4.38 1pafB1 THR 12 HG23 0.03 0.05 -0.18 -0.04 1.22 1.07 1pafB1 ILE 13 H -0.53 0.23 0.16 -0.55 8.25 7.55 1pafB1 ILE 13 HA -0.85 0.09 0.27 -0.75 4.18 2.93 1pafB1 ILE 13 HB -0.15 0.04 0.06 -0.04 1.89 1.79 1pafB1 ILE 13 HG12 -0.20 -0.05 0.13 -0.04 1.49 1.33 1pafB1 ILE 13 HG13 -0.12 -0.01 -0.02 -0.04 1.21 1.02 1pafB1 ILE 13 HG23 -0.43 0.03 0.12 -0.04 0.93 0.61 1pafB1 ILE 13 HD13 -0.08 0.04 0.01 -0.04 0.88 0.81 1pafB1 SER 14 H -0.11 0.07 -0.16 -0.55 8.46 7.71 1pafB1 SER 14 HA -0.01 0.11 0.41 -0.75 4.49 4.25 1pafB1 SER 14 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.89 1pafB1 SER 14 HB3 0.01 0.09 -0.04 -0.04 3.93 3.95 1pafB1 LYS 15 H 0.05 0.09 -0.11 -0.55 8.42 7.90 1pafB1 LYS 15 HA 0.12 0.10 0.35 -0.75 4.32 4.14 1pafB1 LYS 15 HB2 0.21 -0.02 0.23 -0.04 1.87 2.25 1pafB1 LYS 15 HB3 0.22 0.07 0.13 -0.04 1.79 2.16 1pafB1 LYS 15 HG2 0.06 -0.11 0.09 -0.04 1.46 1.46 1pafB1 LYS 15 HG3 0.08 0.06 0.10 -0.04 1.46 1.66 1pafB1 LYS 15 HD2 0.09 0.04 0.07 -0.04 1.69 1.85 1pafB1 LYS 15 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 1pafB1 LYS 15 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1pafB1 LYS 15 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1pafB1 TYR 16 H 0.30 0.34 -0.08 -0.55 8.29 8.30 1pafB1 TYR 16 HA 0.07 0.01 0.34 -0.75 4.56 4.23 1pafB1 TYR 16 HB2 0.44 -0.04 0.08 -0.04 3.06 3.50 1pafB1 TYR 16 HB3 0.14 0.07 0.14 -0.04 2.98 3.28 1pafB1 TYR 16 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.11 1pafB1 TYR 16 HE2 0.11 0.08 0.03 -0.04 6.85 7.03 1pafB1 ALA 17 H 0.12 0.49 -0.06 -0.55 8.40 8.41 1pafB1 ALA 17 HA -0.13 0.02 0.49 -0.75 4.34 3.97 1pafB1 ALA 17 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 1pafB1 THR 18 H 0.05 0.49 -0.17 -0.55 8.28 8.10 1pafB1 THR 18 HA -0.01 0.03 0.65 -0.75 4.39 4.31 1pafB1 THR 18 HB 0.09 0.11 0.24 -0.04 4.32 4.72 1pafB1 THR 18 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 1pafB1 PHE 19 H 0.12 0.57 0.08 -0.55 8.34 8.56 1pafB1 PHE 19 HA -0.05 0.00 0.36 -0.75 4.62 4.18 1pafB1 PHE 19 HB2 -0.08 -0.05 0.10 -0.04 3.15 3.09 1pafB1 PHE 19 HB3 -0.45 0.13 0.25 -0.04 3.06 2.94 1pafB1 PHE 19 HD2 -0.45 0.01 -0.05 -0.04 7.28 6.74 1pafB1 PHE 19 HE2 -0.11 0.06 -0.08 -0.04 7.38 7.21 1pafB1 PHE 19 HZ -0.05 -0.03 -0.09 -0.04 7.32 7.11 1pafB1 LEU 20 H -0.44 0.57 -0.10 -0.55 8.37 7.86 1pafB1 LEU 20 HA -0.84 0.03 0.35 -0.75 4.35 3.14 1pafB1 LEU 20 HB2 -0.32 0.05 0.07 -0.04 1.64 1.40 1pafB1 LEU 20 HB3 -0.30 0.04 -0.07 -0.04 1.64 1.26 1pafB1 LEU 20 HG -0.83 0.04 0.02 -0.04 1.64 0.83 1pafB1 LEU 20 HD13 -0.27 0.01 -0.13 -0.04 0.93 0.50 1pafB1 LEU 20 HD23 -0.56 0.01 -0.08 -0.04 0.89 0.21 1pafB1 ASN 21 H -0.17 0.41 -0.21 -0.55 8.53 8.01 1pafB1 ASN 21 HA -0.10 0.07 0.58 -0.75 4.76 4.55 1pafB1 ASN 21 HB2 -0.07 0.08 0.17 -0.04 2.88 3.02 1pafB1 ASN 21 HB3 -0.06 0.06 0.15 -0.04 2.79 2.91 1pafB1 ASN 21 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1pafB1 ASN 21 HD22 -0.02 0.01 -0.15 -0.04 7.74 7.54 1pafB1 ASP 22 H -0.12 0.55 -0.17 -0.55 8.40 8.11 1pafB1 ASP 22 HA -0.03 0.06 0.71 -0.75 4.63 4.61 1pafB1 ASP 22 HB2 -0.03 0.19 0.13 -0.04 2.71 2.96 1pafB1 ASP 22 HB3 0.01 -0.05 -0.12 -0.04 2.70 2.50 1pafB1 LEU 23 H -0.26 0.51 -0.05 -0.55 8.37 8.02 1pafB1 LEU 23 HA -0.08 0.03 0.44 -0.75 4.35 3.99 1pafB1 LEU 23 HB2 -0.44 -0.00 0.05 -0.04 1.64 1.21 1pafB1 LEU 23 HB3 -0.37 0.14 0.13 -0.04 1.64 1.50 1pafB1 LEU 23 HG -0.10 0.02 -0.21 -0.04 1.64 1.30 1pafB1 LEU 23 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1pafB1 LEU 23 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.53 1pafB1 ARG 24 H -0.15 0.52 -0.14 -0.55 8.46 8.14 1pafB1 ARG 24 HA -0.06 0.01 0.17 -0.75 4.34 3.71 1pafB1 ARG 24 HB2 -0.07 -0.03 0.20 -0.04 1.90 1.95 1pafB1 ARG 24 HB3 -0.04 0.03 -0.01 -0.04 1.80 1.74 1pafB1 ARG 24 HG2 -0.08 0.04 -0.02 -0.04 1.67 1.56 1pafB1 ARG 24 HG3 -0.15 0.23 0.11 -0.04 1.67 1.82 1pafB1 ARG 24 HD2 -0.07 -0.11 -0.05 -0.04 3.22 2.94 1pafB1 ARG 24 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.16 1pafB1 ASN 25 H -0.04 0.53 -0.09 -0.55 8.53 8.37 1pafB1 ASN 25 HA -0.01 0.03 0.26 -0.75 4.76 4.29 1pafB1 ASN 25 HB2 -0.02 0.05 0.17 -0.04 2.88 3.04 1pafB1 ASN 25 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1pafB1 ASN 25 HD21 -0.01 -0.10 0.04 -0.04 7.03 6.92 1pafB1 ASN 25 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 1pafB1 GLU 26 H -0.02 0.23 -0.70 -0.55 8.60 7.56 1pafB1 GLU 26 HA 0.00 0.00 0.29 -0.75 4.29 3.83 1pafB1 GLU 26 HB2 -0.00 0.20 0.14 -0.04 2.09 2.39 1pafB1 GLU 26 HB3 -0.00 0.05 0.10 -0.04 1.99 2.10 1pafB1 GLU 26 HG2 0.03 -0.09 -0.06 -0.04 2.34 2.18 1pafB1 GLU 26 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 1pafB1 ALA 27 H -0.01 0.54 -0.01 -0.55 8.40 8.37 1pafB1 ALA 27 HA 0.02 -0.04 0.34 -0.75 4.34 3.91 1pafB1 ALA 27 HB3 0.01 -0.04 -0.02 -0.04 1.41 1.32 1pafB1 LYS 28 H 0.01 0.43 -0.11 -0.55 8.42 8.20 1pafB1 LYS 28 HA 0.04 -0.03 0.40 -0.75 4.32 3.97 1pafB1 LYS 28 HB2 0.03 0.01 -0.03 -0.04 1.87 1.84 1pafB1 LYS 28 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 1pafB1 LYS 28 HG2 0.01 0.21 -0.14 -0.04 1.46 1.49 1pafB1 LYS 28 HG3 0.01 0.08 -0.57 -0.04 1.46 0.94 1pafB1 LYS 28 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.54 1pafB1 LYS 28 HD3 0.01 -0.06 -0.18 -0.04 1.68 1.41 1pafB1 LYS 28 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1pafB1 LYS 28 HE3 0.01 0.02 -0.08 -0.04 2.99 2.89 1pafB1 ASP 29 H 0.03 0.51 0.27 -0.55 8.40 8.67 1pafB1 ASP 29 HA 0.00 0.10 0.48 -0.75 4.63 4.47 1pafB1 ASP 29 HB2 0.04 0.05 -0.15 -0.04 2.71 2.61 1pafB1 ASP 29 HB3 0.04 0.04 0.11 -0.04 2.70 2.86 1pafB1 PRO 30 HA 0.01 0.15 0.27 -0.51 4.44 4.36 1pafB1 PRO 30 HB2 0.00 -0.08 0.07 -0.04 2.28 2.23 1pafB1 PRO 30 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1pafB1 PRO 30 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.07 1pafB1 PRO 30 HG3 -0.00 0.20 0.09 -0.04 2.03 2.28 1pafB1 PRO 30 HD2 -0.00 -0.04 0.21 -0.04 3.68 3.81 1pafB1 PRO 30 HD3 -0.00 0.23 0.29 -0.04 3.65 4.13 1pafB1 SER 31 H 0.01 -0.09 -0.30 -0.55 8.46 7.53 1pafB1 SER 31 HA 0.01 0.26 0.82 -0.75 4.49 4.82 1pafB1 SER 31 HB2 0.00 -0.04 0.02 -0.04 3.95 3.90 1pafB1 SER 31 HB3 0.00 0.04 -0.18 -0.04 3.93 3.75 1pafB1 LEU 32 H 0.03 0.02 -0.02 -0.55 8.37 7.85 1pafB1 LEU 32 HA 0.02 0.03 0.52 -0.75 4.35 4.17 1pafB1 LEU 32 HB2 0.05 -0.12 0.15 -0.04 1.64 1.68 1pafB1 LEU 32 HB3 0.06 0.07 0.12 -0.04 1.64 1.85 1pafB1 LEU 32 HG 0.06 0.09 -0.00 -0.04 1.64 1.75 1pafB1 LEU 32 HD13 0.07 -0.01 0.04 -0.04 0.93 0.98 1pafB1 LEU 32 HD23 0.25 0.01 -0.00 -0.04 0.89 1.10 1pafB1 LYS 33 H 0.00 0.20 0.27 -0.55 8.42 8.35 1pafB1 LYS 33 HA 0.02 0.18 0.75 -0.75 4.32 4.52 1pafB1 LYS 33 HB2 0.01 -0.01 -0.25 -0.04 1.87 1.57 1pafB1 LYS 33 HB3 0.02 0.03 -0.27 -0.04 1.79 1.52 1pafB1 LYS 33 HG2 -0.00 0.11 -0.04 -0.04 1.46 1.49 1pafB1 LYS 33 HG3 -0.02 -0.06 -0.08 -0.04 1.46 1.26 1pafB1 LYS 33 HD2 -0.00 -0.00 -0.08 -0.04 1.69 1.56 1pafB1 LYS 33 HD3 0.01 0.06 -0.16 -0.04 1.68 1.55 1pafB1 LYS 33 HE2 -0.01 -0.11 -0.11 -0.04 2.99 2.72 1pafB1 LYS 33 HE3 -0.00 -0.07 -0.08 -0.04 2.99 2.79 1pafB1 CYS 34 H 0.03 0.66 0.13 -0.55 8.50 8.77 1pafB1 CYS 34 HA -0.11 0.15 0.64 -0.75 4.58 4.50 1pafB1 CYS 34 HB2 0.06 -0.00 -0.01 -0.04 2.97 2.97 1pafB1 CYS 34 HB3 0.02 0.04 -0.10 -0.04 2.97 2.89 1pafB1 TYR 35 H -0.37 0.81 0.14 -0.55 8.29 8.33 1pafB1 TYR 35 HA -0.01 -0.01 -0.01 -0.75 4.56 3.78 1pafB1 TYR 35 HB2 -0.00 0.07 -0.13 -0.04 3.06 2.96 1pafB1 TYR 35 HB3 0.00 -0.07 0.16 -0.04 2.98 3.03 1pafB1 TYR 35 HD2 -0.02 0.05 -0.11 -0.04 7.15 7.04 1pafB1 TYR 35 HE2 -0.04 0.12 -0.03 -0.04 6.85 6.86 1pafB1 GLY 36 H 0.01 0.58 -0.33 -0.55 8.43 8.14 1pafB1 GLY 36 HA2 0.03 -0.04 0.28 -0.51 4.01 3.76 1pafB1 GLY 36 HA3 0.06 0.02 0.35 -0.51 4.01 3.92 1pafB1 ILE 37 H 0.08 0.54 -0.31 -0.55 8.25 8.01 1pafB1 ILE 37 HA 0.06 0.18 0.72 -0.75 4.18 4.38 1pafB1 ILE 37 HB 0.07 -0.06 0.07 -0.04 1.89 1.93 1pafB1 ILE 37 HG12 0.08 0.08 -0.02 -0.04 1.49 1.58 1pafB1 ILE 37 HG13 0.10 0.07 -0.05 -0.04 1.21 1.28 1pafB1 ILE 37 HG23 0.08 0.05 -0.20 -0.04 0.93 0.82 1pafB1 ILE 37 HD13 0.08 -0.06 -0.05 -0.04 0.88 0.82 1pafB1 PRO 38 HA 0.03 0.06 0.60 -0.51 4.44 4.62 1pafB1 PRO 38 HB2 0.03 0.08 -0.01 -0.04 2.28 2.33 1pafB1 PRO 38 HB3 0.02 0.00 0.04 -0.04 2.02 2.05 1pafB1 PRO 38 HG2 0.04 0.06 0.13 -0.04 2.03 2.22 1pafB1 PRO 38 HG3 0.02 -0.01 0.06 -0.04 2.03 2.07 1pafB1 PRO 38 HD2 0.04 0.16 0.30 -0.04 3.68 4.14 1pafB1 PRO 38 HD3 0.03 0.13 0.13 -0.04 3.65 3.90 1pafB1 MET 39 H 0.04 0.64 0.35 -0.55 8.47 8.95 1pafB1 MET 39 HA 0.04 0.09 0.84 -0.75 4.52 4.74 1pafB1 MET 39 HB2 0.02 -0.06 -0.18 -0.04 2.15 1.89 1pafB1 MET 39 HB3 0.05 -0.02 -0.04 -0.04 2.03 1.98 1pafB1 MET 39 HG2 0.03 0.11 -0.13 -0.04 2.63 2.59 1pafB1 MET 39 HG3 -0.06 0.05 -0.14 -0.04 2.56 2.37 1pafB1 MET 39 HE3 0.01 0.01 -0.13 -0.04 2.10 1.95 1pafB1 LEU 40 H 0.09 0.42 0.06 -0.55 8.37 8.39 1pafB1 LEU 40 HA 0.08 0.11 0.62 -0.75 4.35 4.41 1pafB1 LEU 40 HB2 0.14 -0.16 0.16 -0.04 1.64 1.74 1pafB1 LEU 40 HB3 0.11 0.17 0.09 -0.04 1.64 1.97 1pafB1 LEU 40 HG 0.23 0.04 -0.10 -0.04 1.64 1.77 1pafB1 LEU 40 HD13 0.37 -0.06 -0.23 -0.04 0.93 0.97 1pafB1 LEU 40 HD23 0.09 0.06 -0.19 -0.04 0.89 0.81 1pafB1 PRO 41 HA -0.02 -0.03 0.62 -0.51 4.44 4.50 1pafB1 PRO 41 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 1pafB1 PRO 41 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1pafB1 PRO 41 HG2 -0.04 -0.15 -0.19 -0.04 2.03 1.60 1pafB1 PRO 41 HG3 -0.02 0.23 -0.06 -0.04 2.03 2.13 1pafB1 PRO 41 HD2 0.04 0.21 0.04 -0.04 3.68 3.92 1pafB1 PRO 41 HD3 0.02 0.24 0.14 -0.04 3.65 4.02 1pafB1 ASN 42 H -0.33 0.04 0.17 -0.55 8.53 7.86 1pafB1 ASN 42 HA -0.75 0.19 0.73 -0.75 4.76 4.17 1pafB1 ASN 42 HB2 -0.80 -0.02 0.17 -0.04 2.88 2.19 1pafB1 ASN 42 HB3 -1.29 0.08 0.12 -0.04 2.79 1.66 1pafB1 ASN 42 HD21 -0.12 0.02 0.02 -0.04 7.03 6.90 1pafB1 ASN 42 HD22 -0.24 0.05 0.03 -0.04 7.74 7.54 1pafB1 THR 43 H -0.21 0.12 0.15 -0.55 8.28 7.79 1pafB1 THR 43 HA -0.13 0.14 0.42 -0.75 4.39 4.08 1pafB1 THR 43 HB -0.08 0.02 0.09 -0.04 4.32 4.31 1pafB1 THR 43 HG23 -0.07 0.00 0.08 -0.04 1.22 1.20 1pafB1 ASN 44 H -0.15 -0.03 -0.34 -0.55 8.53 7.46 1pafB1 ASN 44 HA -0.08 0.05 0.08 -0.75 4.76 4.06 1pafB1 ASN 44 HB2 -0.08 0.03 -0.09 -0.04 2.88 2.69 1pafB1 ASN 44 HB3 -0.06 0.00 0.04 -0.04 2.79 2.73 1pafB1 ASN 44 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.89 1pafB1 ASN 44 HD22 -0.07 0.06 -0.12 -0.04 7.74 7.58 1pafB1 THR 45 H -0.13 0.31 -0.34 -0.55 8.28 7.57 1pafB1 THR 45 HA -0.07 -0.05 0.63 -0.75 4.39 4.15 1pafB1 THR 45 HB -0.09 0.12 0.04 -0.04 4.32 4.35 1pafB1 THR 45 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.13 1pafB1 ASN 46 H -0.06 0.10 0.23 -0.55 8.53 8.27 1pafB1 ASN 46 HA -0.10 0.02 0.66 -0.75 4.76 4.59 1pafB1 ASN 46 HB2 -0.04 -0.03 0.15 -0.04 2.88 2.91 1pafB1 ASN 46 HB3 -0.04 0.03 -0.03 -0.04 2.79 2.72 1pafB1 ASN 46 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 1pafB1 ASN 46 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.66 1pafB1 PRO 47 HA -0.09 -0.06 0.44 -0.51 4.44 4.22 1pafB1 PRO 47 HB2 -0.01 0.01 0.17 -0.04 2.28 2.40 1pafB1 PRO 47 HB3 -0.01 0.06 0.16 -0.04 2.02 2.20 1pafB1 PRO 47 HG2 -0.01 0.12 0.12 -0.04 2.03 2.21 1pafB1 PRO 47 HG3 0.00 0.05 0.11 -0.04 2.03 2.16 1pafB1 PRO 47 HD2 -0.02 0.19 0.53 -0.04 3.68 4.34 1pafB1 PRO 47 HD3 -0.01 0.03 0.01 -0.04 3.65 3.63 1pafB1 LYS 48 H -0.29 0.06 0.21 -0.55 8.42 7.84 1pafB1 LYS 48 HA -0.23 0.30 0.85 -0.75 4.32 4.48 1pafB1 LYS 48 HB2 -1.28 -0.06 0.08 -0.04 1.87 0.57 1pafB1 LYS 48 HB3 -0.63 -0.14 0.16 -0.04 1.79 1.13 1pafB1 LYS 48 HG2 -0.22 0.39 0.10 -0.04 1.46 1.69 1pafB1 LYS 48 HG3 -0.25 -0.09 0.07 -0.04 1.46 1.16 1pafB1 LYS 48 HD2 -0.28 -0.11 0.02 -0.04 1.69 1.28 1pafB1 LYS 48 HD3 -0.18 -0.09 0.06 -0.04 1.68 1.43 1pafB1 LYS 48 HE2 -0.10 0.14 -0.02 -0.04 2.99 2.97 1pafB1 LYS 48 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.82 1pafB1 TYR 49 H -0.10 0.16 0.04 -0.55 8.29 7.85 1pafB1 TYR 49 HA 0.03 0.24 1.07 -0.75 4.56 5.15 1pafB1 TYR 49 HB2 0.02 0.02 -0.01 -0.04 3.06 3.06 1pafB1 TYR 49 HB3 0.04 0.03 -0.02 -0.04 2.98 2.98 1pafB1 TYR 49 HD2 0.02 0.09 -0.08 -0.04 7.15 7.14 1pafB1 TYR 49 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1pafB1 VAL 50 H 0.17 0.67 0.35 -0.55 8.24 8.88 1pafB1 VAL 50 HA 0.09 0.21 0.65 -0.75 4.13 4.33 1pafB1 VAL 50 HB 0.08 -0.03 -0.16 -0.04 2.12 1.96 1pafB1 VAL 50 HG13 0.05 0.04 -0.04 -0.04 0.97 0.98 1pafB1 VAL 50 HG23 0.06 -0.00 -0.19 -0.04 0.95 0.77 1pafB1 LEU 51 H 0.09 0.68 0.28 -0.55 8.37 8.87 1pafB1 LEU 51 HA 0.10 0.25 1.11 -0.75 4.35 5.06 1pafB1 LEU 51 HB2 0.08 0.19 0.15 -0.04 1.64 2.01 1pafB1 LEU 51 HB3 0.08 -0.09 -0.05 -0.04 1.64 1.54 1pafB1 LEU 51 HG 0.07 -0.05 -0.15 -0.04 1.64 1.47 1pafB1 LEU 51 HD13 0.06 -0.02 -0.23 -0.04 0.93 0.71 1pafB1 LEU 51 HD23 0.05 0.05 -0.19 -0.04 0.89 0.76 1pafB1 VAL 52 H 0.12 0.63 0.33 -0.55 8.24 8.77 1pafB1 VAL 52 HA 0.16 0.28 0.94 -0.75 4.13 4.75 1pafB1 VAL 52 HB 0.16 -0.08 0.14 -0.04 2.12 2.30 1pafB1 VAL 52 HG13 0.28 -0.00 -0.19 -0.04 0.97 1.01 1pafB1 VAL 52 HG23 0.19 0.01 -0.22 -0.04 0.95 0.90 1pafB1 GLU 53 H 0.10 0.57 0.23 -0.55 8.60 8.96 1pafB1 GLU 53 HA 0.08 0.15 0.88 -0.75 4.29 4.65 1pafB1 GLU 53 HB2 0.07 0.01 0.04 -0.04 2.09 2.16 1pafB1 GLU 53 HB3 0.06 -0.11 0.20 -0.04 1.99 2.09 1pafB1 GLU 53 HG2 0.04 0.04 -0.14 -0.04 2.34 2.24 1pafB1 GLU 53 HG3 0.05 0.02 -0.05 -0.04 2.34 2.33 1pafB1 LEU 54 H 0.07 0.67 0.42 -0.55 8.37 8.98 1pafB1 LEU 54 HA 0.00 0.24 1.01 -0.75 4.35 4.85 1pafB1 LEU 54 HB2 0.07 -0.00 0.20 -0.04 1.64 1.87 1pafB1 LEU 54 HB3 0.04 -0.06 0.02 -0.04 1.64 1.60 1pafB1 LEU 54 HG 0.09 0.06 -0.09 -0.04 1.64 1.66 1pafB1 LEU 54 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 1pafB1 LEU 54 HD23 0.05 0.00 -0.08 -0.04 0.89 0.81 1pafB1 GLN 55 H -0.09 0.60 0.37 -0.55 8.47 8.80 1pafB1 GLN 55 HA -0.03 0.29 1.09 -0.75 4.36 4.96 1pafB1 GLN 55 HB2 -0.08 -0.10 0.10 -0.04 2.15 2.03 1pafB1 GLN 55 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 1pafB1 GLN 55 HG2 -0.01 0.09 -0.09 -0.04 2.40 2.35 1pafB1 GLN 55 HG3 -0.01 -0.02 -0.39 -0.04 2.39 1.93 1pafB1 GLN 55 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 1pafB1 GLN 55 HE22 0.01 0.04 -0.10 -0.04 7.69 7.60 1pafB1 GLY 56 H -0.04 0.62 0.26 -0.55 8.43 8.72 1pafB1 GLY 56 HA2 -0.06 -0.03 1.04 -0.51 4.01 4.45 1pafB1 GLY 56 HA3 -0.05 0.11 0.36 -0.51 4.01 3.92 1pafB1 SER 57 H -0.04 0.07 0.17 -0.55 8.46 8.12 1pafB1 SER 57 HA -0.03 0.00 0.38 -0.75 4.49 4.09 1pafB1 SER 57 HB2 -0.03 0.03 0.09 -0.04 3.95 4.00 1pafB1 SER 57 HB3 -0.03 0.03 0.11 -0.04 3.93 4.01 1pafB1 ASN 58 H -0.02 0.11 0.18 -0.55 8.53 8.25 1pafB1 ASN 58 HA -0.02 0.01 0.32 -0.75 4.76 4.32 1pafB1 ASN 58 HB2 -0.02 -0.06 -0.03 -0.04 2.88 2.73 1pafB1 ASN 58 HB3 -0.02 0.13 -0.19 -0.04 2.79 2.67 1pafB1 ASN 58 HD21 -0.01 -0.00 0.02 -0.04 7.03 6.99 1pafB1 ASN 58 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 1pafB1 LYS 59 H -0.02 0.04 -0.20 -0.55 8.42 7.68 1pafB1 LYS 59 HA -0.02 0.01 0.24 -0.75 4.32 3.80 1pafB1 LYS 59 HB2 -0.01 -0.13 -0.19 -0.04 1.87 1.50 1pafB1 LYS 59 HB3 -0.01 0.15 0.01 -0.04 1.79 1.90 1pafB1 LYS 59 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.39 1pafB1 LYS 59 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1pafB1 LYS 59 HD2 -0.00 0.04 0.05 -0.04 1.69 1.73 1pafB1 LYS 59 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1pafB1 LYS 59 HE2 -0.00 0.02 0.03 -0.04 2.99 3.00 1pafB1 LYS 59 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 1pafB1 LYS 60 H -0.03 0.28 -0.26 -0.55 8.42 7.86 1pafB1 LYS 60 HA -0.02 0.18 0.76 -0.75 4.32 4.48 1pafB1 LYS 60 HB2 -0.04 -0.06 -0.04 -0.04 1.87 1.68 1pafB1 LYS 60 HB3 -0.05 -0.01 -0.06 -0.04 1.79 1.62 1pafB1 LYS 60 HG2 -0.02 0.13 -0.33 -0.04 1.46 1.19 1pafB1 LYS 60 HG3 -0.03 -0.09 -0.05 -0.04 1.46 1.24 1pafB1 LYS 60 HD2 -0.02 0.10 0.06 -0.04 1.69 1.79 1pafB1 LYS 60 HD3 -0.01 0.06 -0.09 -0.04 1.68 1.60 1pafB1 LYS 60 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 1pafB1 LYS 60 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1pafB1 THR 61 H -0.01 0.33 0.26 -0.55 8.28 8.31 1pafB1 THR 61 HA -0.01 0.21 1.02 -0.75 4.39 4.85 1pafB1 THR 61 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 1pafB1 THR 61 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1pafB1 ILE 62 H 0.02 0.58 0.41 -0.55 8.25 8.70 1pafB1 ILE 62 HA 0.07 0.38 0.81 -0.75 4.18 4.68 1pafB1 ILE 62 HB -0.03 -0.09 0.09 -0.04 1.89 1.81 1pafB1 ILE 62 HG12 -0.08 0.16 0.22 -0.04 1.49 1.75 1pafB1 ILE 62 HG13 -0.19 -0.08 -0.26 -0.04 1.21 0.64 1pafB1 ILE 62 HG23 0.18 -0.01 -0.18 -0.04 0.93 0.88 1pafB1 ILE 62 HD13 -0.95 -0.03 -0.05 -0.04 0.88 -0.19 1pafB1 THR 63 H 0.14 0.64 0.37 -0.55 8.28 8.88 1pafB1 THR 63 HA 0.11 0.20 1.08 -0.75 4.39 5.02 1pafB1 THR 63 HB 0.10 -0.07 0.11 -0.04 4.32 4.42 1pafB1 THR 63 HG23 0.09 0.01 -0.20 -0.04 1.22 1.08 1pafB1 LEU 64 H 0.13 0.77 0.36 -0.55 8.37 9.08 1pafB1 LEU 64 HA 0.19 0.16 0.93 -0.75 4.35 4.88 1pafB1 LEU 64 HB2 0.14 0.10 0.16 -0.04 1.64 2.00 1pafB1 LEU 64 HB3 0.13 -0.04 0.11 -0.04 1.64 1.80 1pafB1 LEU 64 HG 0.09 -0.00 -0.01 -0.04 1.64 1.68 1pafB1 LEU 64 HD13 0.13 0.00 -0.08 -0.04 0.93 0.94 1pafB1 LEU 64 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1pafB1 MET 65 H 0.13 0.51 0.25 -0.55 8.47 8.81 1pafB1 MET 65 HA 0.08 0.23 0.94 -0.75 4.52 5.02 1pafB1 MET 65 HB2 0.04 0.01 -0.05 -0.04 2.15 2.11 1pafB1 MET 65 HB3 0.04 -0.25 0.04 -0.04 2.03 1.82 1pafB1 MET 65 HG2 -0.08 -0.01 -0.28 -0.04 2.63 2.22 1pafB1 MET 65 HG3 0.00 0.10 -0.11 -0.04 2.56 2.51 1pafB1 MET 65 HE3 -0.67 -0.02 -0.30 -0.04 2.10 1.07 1pafB1 LEU 66 H 0.12 0.80 0.33 -0.55 8.37 9.08 1pafB1 LEU 66 HA 0.13 0.18 1.08 -0.75 4.35 4.99 1pafB1 LEU 66 HB2 0.10 0.02 0.02 -0.04 1.64 1.74 1pafB1 LEU 66 HB3 0.11 0.08 -0.19 -0.04 1.64 1.59 1pafB1 LEU 66 HG 0.10 -0.04 -0.30 -0.04 1.64 1.36 1pafB1 LEU 66 HD13 0.11 -0.06 -0.36 -0.04 0.93 0.59 1pafB1 LEU 66 HD23 0.06 0.01 -0.17 -0.04 0.89 0.76 1pafB1 ARG 67 H 0.17 0.44 0.20 -0.55 8.46 8.72 1pafB1 ARG 67 HA 0.28 0.27 0.94 -0.75 4.34 5.08 1pafB1 ARG 67 HB2 0.20 -0.02 0.08 -0.04 1.90 2.13 1pafB1 ARG 67 HB3 0.12 -0.10 0.12 -0.04 1.80 1.89 1pafB1 ARG 67 HG2 0.04 -0.16 -0.08 -0.04 1.67 1.43 1pafB1 ARG 67 HG3 0.11 0.18 0.12 -0.04 1.67 2.05 1pafB1 ARG 67 HD2 0.05 0.00 0.02 -0.04 3.22 3.24 1pafB1 ARG 67 HD3 0.16 -0.01 0.01 -0.04 3.22 3.34 1pafB1 ARG 68 H 0.03 0.77 0.24 -0.55 8.46 8.95 1pafB1 ARG 68 HA 0.06 0.04 0.10 -0.75 4.34 3.78 1pafB1 ARG 68 HB2 -0.03 -0.00 0.01 -0.04 1.90 1.84 1pafB1 ARG 68 HB3 0.01 0.22 -0.03 -0.04 1.80 1.97 1pafB1 ARG 68 HG2 0.03 -0.05 -0.19 -0.04 1.67 1.42 1pafB1 ARG 68 HG3 0.03 -0.16 -0.52 -0.04 1.67 0.97 1pafB1 ARG 68 HD2 0.00 -0.02 -0.23 -0.04 3.22 2.93 1pafB1 ARG 68 HD3 -0.04 0.22 -0.33 -0.04 3.22 3.02 1pafB1 ASN 69 H -0.01 0.06 -0.06 -0.55 8.53 7.98 1pafB1 ASN 69 HA 0.01 0.38 0.42 -0.75 4.76 4.81 1pafB1 ASN 69 HB2 -0.07 0.04 -0.04 -0.04 2.88 2.77 1pafB1 ASN 69 HB3 -0.03 -0.14 0.05 -0.04 2.79 2.64 1pafB1 ASN 69 HD21 -0.02 -0.09 0.06 -0.04 7.03 6.93 1pafB1 ASN 69 HD22 -0.14 0.37 0.20 -0.04 7.74 8.13 1pafB1 ASN 70 H 0.06 0.05 -0.37 -0.55 8.53 7.72 1pafB1 ASN 70 HA 0.35 0.22 0.80 -0.75 4.76 5.37 1pafB1 ASN 70 HB2 -0.07 0.00 0.09 -0.04 2.88 2.87 1pafB1 ASN 70 HB3 -0.07 0.02 -0.24 -0.04 2.79 2.45 1pafB1 ASN 70 HD21 -0.58 -0.03 -0.04 -0.04 7.03 6.35 1pafB1 ASN 70 HD22 -0.80 0.02 -0.03 -0.04 7.74 6.89 1pafB1 LEU 71 H 0.13 0.36 0.04 -0.55 8.37 8.36 1pafB1 LEU 71 HA 0.10 0.16 0.27 -0.75 4.35 4.13 1pafB1 LEU 71 HB2 -0.03 0.06 -0.39 -0.04 1.64 1.24 1pafB1 LEU 71 HB3 -0.03 -0.12 0.17 -0.04 1.64 1.62 1pafB1 LEU 71 HG 0.02 0.09 -0.16 -0.04 1.64 1.55 1pafB1 LEU 71 HD13 -0.16 -0.03 -0.09 -0.04 0.93 0.62 1pafB1 LEU 71 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1pafB1 TYR 72 H 0.30 -0.05 -0.42 -0.55 8.29 7.57 1pafB1 TYR 72 HA -0.01 0.10 0.63 -0.75 4.56 4.53 1pafB1 TYR 72 HB2 0.05 -0.09 -0.00 -0.04 3.06 2.97 1pafB1 TYR 72 HB3 -0.00 0.03 0.01 -0.04 2.98 2.97 1pafB1 TYR 72 HD2 0.00 0.06 -0.10 -0.04 7.15 7.07 1pafB1 TYR 72 HE2 0.13 0.02 0.02 -0.04 6.85 6.97 1pafB1 VAL 73 H 0.07 0.10 0.19 -0.55 8.24 8.05 1pafB1 VAL 73 HA 0.15 0.31 0.79 -0.75 4.13 4.63 1pafB1 VAL 73 HB 0.15 -0.06 0.17 -0.04 2.12 2.33 1pafB1 VAL 73 HG13 0.22 0.01 -0.05 -0.04 0.97 1.10 1pafB1 VAL 73 HG23 0.07 0.02 -0.07 -0.04 0.95 0.94 1pafB1 MET 74 H 0.16 0.71 0.38 -0.55 8.47 9.17 1pafB1 MET 74 HA 0.26 0.10 0.88 -0.75 4.52 5.00 1pafB1 MET 74 HB2 0.04 0.05 -0.00 -0.04 2.15 2.19 1pafB1 MET 74 HB3 0.06 -0.06 0.02 -0.04 2.03 2.00 1pafB1 MET 74 HG2 0.13 -0.02 -0.17 -0.04 2.63 2.52 1pafB1 MET 74 HG3 0.13 0.05 -0.13 -0.04 2.56 2.57 1pafB1 MET 74 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 1pafB1 GLY 75 H 0.15 0.36 0.31 -0.55 8.43 8.71 1pafB1 GLY 75 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 1pafB1 GLY 75 HA3 0.05 0.11 0.62 -0.51 4.01 4.28 1pafB1 TYR 76 H -0.00 0.55 0.39 -0.55 8.29 8.68 1pafB1 TYR 76 HA 0.08 0.18 0.83 -0.75 4.56 4.90 1pafB1 TYR 76 HB2 0.12 0.15 0.13 -0.04 3.06 3.42 1pafB1 TYR 76 HB3 0.10 -0.07 -0.12 -0.04 2.98 2.85 1pafB1 TYR 76 HD2 -0.12 0.02 -0.17 -0.04 7.15 6.83 1pafB1 TYR 76 HE2 -0.41 -0.01 -0.14 -0.04 6.85 6.25 1pafB1 SER 77 H 0.18 0.40 0.35 -0.55 8.46 8.84 1pafB1 SER 77 HA 0.11 0.37 1.12 -0.75 4.49 5.34 1pafB1 SER 77 HB2 0.09 0.04 -0.02 -0.04 3.95 4.01 1pafB1 SER 77 HB3 0.10 -0.06 -0.05 -0.04 3.93 3.88 1pafB1 ASP 78 H 0.11 0.54 0.31 -0.55 8.40 8.81 1pafB1 ASP 78 HA 0.09 0.16 0.63 -0.75 4.63 4.76 1pafB1 ASP 78 HB2 0.08 0.07 0.31 -0.04 2.71 3.13 1pafB1 ASP 78 HB3 0.12 -0.04 -0.00 -0.04 2.70 2.74 1pafB1 PRO 79 HA 0.09 0.14 0.66 -0.51 4.44 4.83 1pafB1 PRO 79 HB2 0.05 0.04 0.08 -0.04 2.28 2.41 1pafB1 PRO 79 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 1pafB1 PRO 79 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1pafB1 PRO 79 HG3 0.05 0.02 0.03 -0.04 2.03 2.08 1pafB1 PRO 79 HD2 0.05 0.10 0.31 -0.04 3.68 4.11 1pafB1 PRO 79 HD3 0.06 0.09 0.10 -0.04 3.65 3.87 1pafB1 PHE 80 H 0.15 0.74 0.34 -0.55 8.34 9.02 1pafB1 PHE 80 HA 0.01 0.09 0.60 -0.75 4.62 4.56 1pafB1 PHE 80 HB2 0.01 0.11 -0.42 -0.04 3.15 2.82 1pafB1 PHE 80 HB3 -0.01 -0.05 -0.21 -0.04 3.06 2.74 1pafB1 PHE 80 HD2 0.01 -0.01 -0.17 -0.04 7.28 7.07 1pafB1 PHE 80 HE2 -0.00 0.02 -0.22 -0.04 7.38 7.13 1pafB1 PHE 80 HZ -0.02 -0.06 -0.01 -0.04 7.32 7.19 1pafB1 GLU 81 H -1.04 0.16 0.10 -0.55 8.60 7.28 1pafB1 GLU 81 HA -0.45 0.03 0.30 -0.75 4.29 3.41 1pafB1 GLU 81 HB2 -0.32 0.02 -0.20 -0.04 2.09 1.55 1pafB1 GLU 81 HB3 -0.12 -0.16 0.23 -0.04 1.99 1.89 1pafB1 GLU 81 HG2 -0.11 -0.04 0.07 -0.04 2.34 2.22 1pafB1 GLU 81 HG3 -0.22 0.03 0.09 -0.04 2.34 2.20 1pafB1 THR 82 H -0.08 0.03 0.15 -0.55 8.28 7.83 1pafB1 THR 82 HA -0.06 0.13 0.45 -0.75 4.39 4.16 1pafB1 THR 82 HB -0.03 -0.05 0.20 -0.04 4.32 4.40 1pafB1 THR 82 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.15 1pafB1 ASN 83 H -0.01 -0.00 0.06 -0.55 8.53 8.02 1pafB1 ASN 83 HA 0.01 0.19 0.65 -0.75 4.76 4.85 1pafB1 ASN 83 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 1pafB1 ASN 83 HB3 -0.00 -0.01 -0.21 -0.04 2.79 2.53 1pafB1 ASN 83 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 1pafB1 ASN 83 HD22 0.01 0.02 0.05 -0.04 7.74 7.77 1pafB1 LYS 84 H 0.04 0.49 -0.02 -0.55 8.42 8.38 1pafB1 LYS 84 HA 0.06 0.33 0.99 -0.75 4.32 4.95 1pafB1 LYS 84 HB2 0.12 0.32 -0.06 -0.04 1.87 2.21 1pafB1 LYS 84 HB3 0.19 -0.02 -0.17 -0.04 1.79 1.76 1pafB1 LYS 84 HG2 0.07 0.13 -0.10 -0.04 1.46 1.51 1pafB1 LYS 84 HG3 0.04 -0.19 -0.26 -0.04 1.46 1.01 1pafB1 LYS 84 HD2 0.15 -0.07 -0.18 -0.04 1.69 1.55 1pafB1 LYS 84 HD3 0.19 0.03 -0.17 -0.04 1.68 1.68 1pafB1 LYS 84 HE2 0.05 0.05 -0.08 -0.04 2.99 2.97 1pafB1 LYS 84 HE3 0.04 -0.09 -0.05 -0.04 2.99 2.85 1pafB1 CYS 85 H 0.07 0.55 0.33 -0.55 8.50 8.90 1pafB1 CYS 85 HA 0.08 0.14 0.86 -0.75 4.58 4.90 1pafB1 CYS 85 HB2 0.06 -0.00 0.02 -0.04 2.97 3.00 1pafB1 CYS 85 HB3 0.07 -0.02 0.12 -0.04 2.97 3.10 1pafB1 ARG 86 H 0.04 0.66 0.24 -0.55 8.46 8.85 1pafB1 ARG 86 HA -0.23 0.35 1.05 -0.75 4.34 4.76 1pafB1 ARG 86 HB2 -0.24 -0.05 -0.08 -0.04 1.90 1.49 1pafB1 ARG 86 HB3 -0.14 0.00 0.14 -0.04 1.80 1.77 1pafB1 ARG 86 HG2 -0.75 -0.00 -0.21 -0.04 1.67 0.67 1pafB1 ARG 86 HG3 -0.58 0.02 -0.24 -0.04 1.67 0.82 1pafB1 ARG 86 HD2 -0.65 -0.01 -0.12 -0.04 3.22 2.39 1pafB1 ARG 86 HD3 -1.58 -0.05 -0.12 -0.04 3.22 1.43 1pafB1 TYR 87 H -0.68 0.33 0.23 -0.55 8.29 7.62 1pafB1 TYR 87 HA -0.13 0.25 1.05 -0.75 4.56 4.97 1pafB1 TYR 87 HB2 -0.10 -0.06 -0.12 -0.04 3.06 2.74 1pafB1 TYR 87 HB3 -0.08 0.05 -0.15 -0.04 2.98 2.76 1pafB1 TYR 87 HD2 -0.10 0.02 -0.21 -0.04 7.15 6.82 1pafB1 TYR 87 HE2 -0.08 -0.00 -0.21 -0.04 6.85 6.52 1pafB1 HIS 88 H -0.07 0.46 0.27 -0.55 8.41 8.52 1pafB1 HIS 88 HA -0.31 0.39 1.12 -0.75 4.63 5.08 1pafB1 HIS 88 HB2 -1.00 -0.16 0.19 -0.04 3.26 2.25 1pafB1 HIS 88 HB3 -0.43 -0.05 0.02 -0.04 3.20 2.70 1pafB1 HIS 88 HD2 -0.66 0.25 -0.19 -0.04 6.97 6.32 1pafB1 HIS 88 HE1 0.11 0.03 -0.11 -0.04 7.75 7.73 1pafB1 ILE 89 H -0.06 0.14 0.18 -0.55 8.25 7.95 1pafB1 ILE 89 HA 0.02 0.20 0.98 -0.75 4.18 4.62 1pafB1 ILE 89 HB 0.05 -0.01 0.03 -0.04 1.89 1.92 1pafB1 ILE 89 HG12 0.12 -0.01 -0.16 -0.04 1.49 1.40 1pafB1 ILE 89 HG13 0.20 -0.07 -0.16 -0.04 1.21 1.14 1pafB1 ILE 89 HG23 0.06 0.01 0.05 -0.04 0.93 1.02 1pafB1 ILE 89 HD13 0.11 0.01 -0.03 -0.04 0.88 0.92 1pafB1 PHE 90 H 0.20 0.60 0.35 -0.55 8.34 8.93 1pafB1 PHE 90 HA -0.04 0.13 0.75 -0.75 4.62 4.71 1pafB1 PHE 90 HB2 0.04 0.14 0.21 -0.04 3.15 3.51 1pafB1 PHE 90 HB3 0.04 -0.30 0.10 -0.04 3.06 2.86 1pafB1 PHE 90 HD2 0.03 0.15 -0.08 -0.04 7.28 7.34 1pafB1 PHE 90 HE2 0.15 0.03 -0.21 -0.04 7.38 7.31 1pafB1 PHE 90 HZ 0.07 0.02 -0.10 -0.04 7.32 7.26 1pafB1 ASN 91 H 0.19 0.50 0.38 -0.55 8.53 9.06 1pafB1 ASN 91 HA 0.07 0.08 0.46 -0.75 4.76 4.62 1pafB1 ASN 91 HB2 0.06 0.19 0.22 -0.04 2.88 3.30 1pafB1 ASN 91 HB3 0.13 0.03 -0.18 -0.04 2.79 2.73 1pafB1 ASN 91 HD21 0.07 0.00 -0.14 -0.04 7.03 6.93 1pafB1 ASN 91 HD22 0.09 -0.10 -0.32 -0.04 7.74 7.37 1pafB1 ASP 92 H 0.11 -0.01 -0.27 -0.55 8.40 7.68 1pafB1 ASP 92 HA 0.05 0.22 0.58 -0.75 4.63 4.73 1pafB1 ASP 92 HB2 0.02 0.04 0.17 -0.04 2.71 2.90 1pafB1 ASP 92 HB3 0.02 -0.04 0.04 -0.04 2.70 2.69 1pafB1 ILE 93 H 0.09 0.48 -0.44 -0.55 8.25 7.84 1pafB1 ILE 93 HA 0.06 0.08 0.71 -0.75 4.18 4.28 1pafB1 ILE 93 HB 0.09 0.16 0.08 -0.04 1.89 2.18 1pafB1 ILE 93 HG12 0.17 -0.14 -0.00 -0.04 1.49 1.48 1pafB1 ILE 93 HG13 0.15 0.14 0.14 -0.04 1.21 1.60 1pafB1 ILE 93 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.68 1pafB1 ILE 93 HD13 0.09 0.02 -0.04 -0.04 0.88 0.91 1pafB1 SER 94 H 0.04 0.21 0.20 -0.55 8.46 8.36 1pafB1 SER 94 HA 0.03 0.18 0.76 -0.75 4.49 4.70 1pafB1 SER 94 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 1pafB1 SER 94 HB3 0.03 0.15 -0.22 -0.04 3.93 3.85 1pafB1 GLY 95 H 0.02 0.20 0.15 -0.55 8.43 8.25 1pafB1 GLY 95 HA2 0.01 0.12 0.29 -0.51 4.01 3.92 1pafB1 GLY 95 HA3 0.01 0.06 0.44 -0.51 4.01 4.02 1pafB1 THR 96 H 0.01 0.19 0.19 -0.55 8.28 8.13 1pafB1 THR 96 HA 0.01 0.09 0.46 -0.75 4.39 4.19 1pafB1 THR 96 HB 0.03 0.04 0.03 -0.04 4.32 4.38 1pafB1 THR 96 HG23 0.02 0.02 -0.03 -0.04 1.22 1.20 1pafB1 GLU 97 H 0.03 0.22 -0.13 -0.55 8.60 8.17 1pafB1 GLU 97 HA 0.04 0.06 0.37 -0.75 4.29 4.01 1pafB1 GLU 97 HB2 0.04 0.28 0.22 -0.04 2.09 2.59 1pafB1 GLU 97 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 1pafB1 GLU 97 HG2 0.14 0.00 0.05 -0.04 2.34 2.49 1pafB1 GLU 97 HG3 0.09 -0.02 0.04 -0.04 2.34 2.41 1pafB1 ARG 98 H 0.01 0.38 -0.65 -0.55 8.46 7.64 1pafB1 ARG 98 HA -0.00 0.02 -0.06 -0.75 4.34 3.55 1pafB1 ARG 98 HB2 0.00 0.15 -0.01 -0.04 1.90 2.01 1pafB1 ARG 98 HB3 0.00 -0.02 -0.08 -0.04 1.80 1.66 1pafB1 ARG 98 HG2 0.03 0.03 -0.20 -0.04 1.67 1.50 1pafB1 ARG 98 HG3 0.02 -0.14 -0.22 -0.04 1.67 1.29 1pafB1 ARG 98 HD2 0.02 0.03 0.03 -0.04 3.22 3.27 1pafB1 ARG 98 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1pafB1 GLN 99 H -0.02 0.24 -0.33 -0.55 8.47 7.82 1pafB1 GLN 99 HA -0.08 0.11 0.39 -0.75 4.36 4.02 1pafB1 GLN 99 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.11 1pafB1 GLN 99 HB3 -0.03 0.05 -0.02 -0.04 2.02 1.99 1pafB1 GLN 99 HG2 -0.09 -0.05 0.07 -0.04 2.40 2.30 1pafB1 GLN 99 HG3 -0.07 -0.01 -0.00 -0.04 2.39 2.27 1pafB1 GLN 99 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 1pafB1 GLN 99 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 1pafB1 ASP 100 H -0.03 0.55 -0.15 -0.55 8.40 8.22 1pafB1 ASP 100 HA -0.05 0.02 0.19 -0.75 4.63 4.04 1pafB1 ASP 100 HB2 -0.07 0.06 0.14 -0.04 2.71 2.80 1pafB1 ASP 100 HB3 -0.17 -0.01 0.02 -0.04 2.70 2.49 1pafB1 VAL 101 H -0.12 0.40 -0.41 -0.55 8.24 7.56 1pafB1 VAL 101 HA -0.17 -0.00 -0.04 -0.75 4.13 3.17 1pafB1 VAL 101 HB -0.06 0.09 0.05 -0.04 2.12 2.15 1pafB1 VAL 101 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1pafB1 VAL 101 HG23 -0.07 0.09 -0.09 -0.04 0.95 0.83 1pafB1 GLU 102 H -0.21 0.37 -0.16 -0.55 8.60 8.06 1pafB1 GLU 102 HA -0.75 -0.04 0.17 -0.75 4.29 2.92 1pafB1 GLU 102 HB2 -0.54 -0.01 0.06 -0.04 2.09 1.57 1pafB1 GLU 102 HB3 -0.29 0.14 0.12 -0.04 1.99 1.92 1pafB1 GLU 102 HG2 -0.42 0.07 -0.49 -0.04 2.34 1.46 1pafB1 GLU 102 HG3 -1.48 -0.05 -0.11 -0.04 2.34 0.67 1pafB1 THR 103 H -0.17 0.60 -0.15 -0.55 8.28 8.00 1pafB1 THR 103 HA -0.10 0.08 0.34 -0.75 4.39 3.95 1pafB1 THR 103 HB -0.10 0.27 0.05 -0.04 4.32 4.50 1pafB1 THR 103 HG23 -0.03 -0.00 -0.18 -0.04 1.22 0.96 1pafB1 THR 104 H -0.11 0.59 -0.18 -0.55 8.28 8.04 1pafB1 THR 104 HA -0.01 0.10 0.48 -0.75 4.39 4.21 1pafB1 THR 104 HB -0.10 -0.03 0.00 -0.04 4.32 4.15 1pafB1 THR 104 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.12 1pafB1 LEU 105 H -0.08 0.64 -0.05 -0.55 8.37 8.34 1pafB1 LEU 105 HA 0.02 0.04 0.18 -0.75 4.35 3.83 1pafB1 LEU 105 HB2 -0.01 0.11 -0.06 -0.04 1.64 1.63 1pafB1 LEU 105 HB3 0.05 -0.06 -0.18 -0.04 1.64 1.42 1pafB1 LEU 105 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 1pafB1 LEU 105 HD13 0.05 -0.03 -0.33 -0.04 0.93 0.58 1pafB1 LEU 105 HD23 0.07 -0.02 -0.25 -0.04 0.89 0.65 1pafB1 CYS 106 H -0.07 0.44 -0.39 -0.55 8.50 7.94 1pafB1 CYS 106 HA 0.02 0.17 0.79 -0.75 4.58 4.81 1pafB1 CYS 106 HB2 -0.02 0.12 0.08 -0.04 2.97 3.10 1pafB1 CYS 106 HB3 0.05 -0.04 0.04 -0.04 2.97 2.98 1pafB1 PRO 107 HA -0.03 0.09 0.18 -0.51 4.44 4.18 1pafB1 PRO 107 HB2 0.00 -0.09 0.10 -0.04 2.28 2.25 1pafB1 PRO 107 HB3 -0.00 0.19 0.10 -0.04 2.02 2.27 1pafB1 PRO 107 HG2 0.01 -0.05 -0.08 -0.04 2.03 1.87 1pafB1 PRO 107 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 1pafB1 PRO 107 HD2 0.01 0.09 -0.08 -0.04 3.68 3.66 1pafB1 PRO 107 HD3 0.00 0.39 -0.34 -0.04 3.65 3.66 1pafB1 ASN 108 H 0.01 0.16 -0.85 -0.55 8.53 7.30 1pafB1 ASN 108 HA 0.01 0.08 0.63 -0.75 4.76 4.72 1pafB1 ASN 108 HB2 0.01 -0.01 -0.01 -0.04 2.88 2.83 1pafB1 ASN 108 HB3 0.02 -0.03 0.14 -0.04 2.79 2.88 1pafB1 ASN 108 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 1pafB1 ASN 108 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 1pafB1 ALA 109 H -0.00 0.20 0.04 -0.55 8.40 8.09 1pafB1 ALA 109 HA 0.00 0.11 0.37 -0.75 4.34 4.07 1pafB1 ALA 109 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1pafB1 ASN 110 H 0.01 0.11 0.10 -0.55 8.53 8.20 1pafB1 ASN 110 HA 0.01 -0.02 0.42 -0.75 4.76 4.42 1pafB1 ASN 110 HB2 0.01 0.21 0.33 -0.04 2.88 3.39 1pafB1 ASN 110 HB3 0.01 -0.05 0.11 -0.04 2.79 2.81 1pafB1 ASN 110 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 1pafB1 ASN 110 HD22 0.00 0.08 -0.54 -0.04 7.74 7.24 1pafB1 SER 111 H 0.02 0.49 -0.40 -0.55 8.46 8.03 1pafB1 SER 111 HA 0.03 0.20 1.01 -0.75 4.49 4.97 1pafB1 SER 111 HB2 0.03 0.06 0.42 -0.04 3.95 4.42 1pafB1 SER 111 HB3 0.02 -0.05 0.09 -0.04 3.93 3.96 1pafB1 ARG 112 H 0.04 0.06 -0.27 -0.55 8.46 7.74 1pafB1 ARG 112 HA 0.07 0.33 1.41 -0.75 4.34 5.39 1pafB1 ARG 112 HB2 0.22 0.04 0.01 -0.04 1.90 2.13 1pafB1 ARG 112 HB3 0.08 0.08 -0.08 -0.04 1.80 1.83 1pafB1 ARG 112 HG2 0.05 -0.17 0.04 -0.04 1.67 1.55 1pafB1 ARG 112 HG3 0.16 -0.08 -0.11 -0.04 1.67 1.61 1pafB1 ARG 112 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 1pafB1 ARG 112 HD3 -0.00 0.27 -0.13 -0.04 3.22 3.32 1pafB1 VAL 113 H -0.04 0.57 0.39 -0.55 8.24 8.62 1pafB1 VAL 113 HA -0.07 0.12 0.97 -0.75 4.13 4.40 1pafB1 VAL 113 HB -0.13 -0.00 0.09 -0.04 2.12 2.04 1pafB1 VAL 113 HG13 0.02 0.00 -0.29 -0.04 0.97 0.66 1pafB1 VAL 113 HG23 -0.16 0.01 -0.13 -0.04 0.95 0.63 1pafB1 SER 114 H -0.26 0.11 0.18 -0.55 8.46 7.94 1pafB1 SER 114 HA -1.07 0.19 0.84 -0.75 4.49 3.70 1pafB1 SER 114 HB2 -0.24 -0.02 0.04 -0.04 3.95 3.68 1pafB1 SER 114 HB3 -0.35 -0.06 -0.08 -0.04 3.93 3.39 1pafB1 LYS 115 H -0.64 0.52 0.11 -0.55 8.42 7.86 1pafB1 LYS 115 HA -0.29 0.04 0.47 -0.75 4.32 3.79 1pafB1 LYS 115 HB2 -0.49 0.07 -0.10 -0.04 1.87 1.31 1pafB1 LYS 115 HB3 -0.61 0.02 0.09 -0.04 1.79 1.25 1pafB1 LYS 115 HG2 -0.18 0.00 0.01 -0.04 1.46 1.25 1pafB1 LYS 115 HG3 -0.26 0.00 0.12 -0.04 1.46 1.27 1pafB1 LYS 115 HD2 -0.21 0.12 -0.01 -0.04 1.69 1.54 1pafB1 LYS 115 HD3 0.16 -0.02 -0.06 -0.04 1.68 1.72 1pafB1 LYS 115 HE2 -0.43 -0.02 0.04 -0.04 2.99 2.54 1pafB1 LYS 115 HE3 -1.29 0.02 -0.04 -0.04 2.99 1.63 1pafB1 ASN 116 H -0.17 0.10 0.08 -0.55 8.53 7.99 1pafB1 ASN 116 HA -0.15 0.04 0.93 -0.75 4.76 4.83 1pafB1 ASN 116 HB2 -0.08 -0.04 -0.02 -0.04 2.88 2.69 1pafB1 ASN 116 HB3 -0.07 0.11 0.01 -0.04 2.79 2.80 1pafB1 ASN 116 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.92 1pafB1 ASN 116 HD22 -0.08 -0.05 0.00 -0.04 7.74 7.58 1pafB1 ILE 117 H -0.12 0.60 0.20 -0.55 8.25 8.37 1pafB1 ILE 117 HA -0.27 0.11 0.62 -0.75 4.18 3.88 1pafB1 ILE 117 HB -0.30 -0.06 0.18 -0.04 1.89 1.67 1pafB1 ILE 117 HG12 -0.12 0.07 -0.17 -0.04 1.49 1.23 1pafB1 ILE 117 HG13 -0.20 -0.04 -0.29 -0.04 1.21 0.64 1pafB1 ILE 117 HG23 -0.91 -0.02 -0.10 -0.04 0.93 -0.14 1pafB1 ILE 117 HD13 -0.73 -0.00 -0.26 -0.04 0.88 -0.15 1pafB1 ASN 118 H -0.16 0.25 -0.01 -0.55 8.53 8.06 1pafB1 ASN 118 HA -0.02 0.09 0.45 -0.75 4.76 4.52 1pafB1 ASN 118 HB2 0.02 -0.01 0.13 -0.04 2.88 2.97 1pafB1 ASN 118 HB3 0.06 -0.00 0.21 -0.04 2.79 3.01 1pafB1 ASN 118 HD21 -0.04 -0.01 0.00 -0.04 7.03 6.93 1pafB1 ASN 118 HD22 -0.03 0.03 0.03 -0.04 7.74 7.72 1pafB1 PHE 119 H -0.24 0.43 -0.46 -0.55 8.34 7.51 1pafB1 PHE 119 HA 0.08 0.13 0.54 -0.75 4.62 4.62 1pafB1 PHE 119 HB2 0.10 -0.05 0.11 -0.04 3.15 3.26 1pafB1 PHE 119 HB3 0.08 0.09 -0.00 -0.04 3.06 3.19 1pafB1 PHE 119 HD2 0.17 0.14 -0.29 -0.04 7.28 7.26 1pafB1 PHE 119 HE2 0.20 -0.01 -0.12 -0.04 7.38 7.40 1pafB1 PHE 119 HZ 0.13 0.02 -0.24 -0.04 7.32 7.19 1pafB1 ASP 120 H 0.26 0.12 0.12 -0.55 8.40 8.36 1pafB1 ASP 120 HA 0.17 0.19 1.15 -0.75 4.63 5.38 1pafB1 ASP 120 HB2 -0.03 -0.06 0.16 -0.04 2.71 2.73 1pafB1 ASP 120 HB3 0.07 0.09 -0.03 -0.04 2.70 2.78 1pafB1 SER 121 H -0.39 0.14 0.13 -0.55 8.46 7.79 1pafB1 SER 121 HA -0.40 0.23 0.47 -0.75 4.49 4.03 1pafB1 SER 121 HB2 -0.63 0.04 0.16 -0.04 3.95 3.48 1pafB1 SER 121 HB3 -2.08 0.05 0.08 -0.04 3.93 1.93 1pafB1 ARG 122 H -0.09 0.02 -0.27 -0.55 8.46 7.56 1pafB1 ARG 122 HA -0.19 0.16 0.46 -0.75 4.34 4.01 1pafB1 ARG 122 HB2 -0.02 -0.09 0.05 -0.04 1.90 1.80 1pafB1 ARG 122 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.78 1pafB1 ARG 122 HG2 -0.04 0.08 0.03 -0.04 1.67 1.70 1pafB1 ARG 122 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.57 1pafB1 ARG 122 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 1pafB1 ARG 122 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 1pafB1 TYR 123 H -0.15 0.18 0.18 -0.55 8.29 7.95 1pafB1 TYR 123 HA -0.04 0.05 0.35 -0.75 4.56 4.17 1pafB1 TYR 123 HB2 -0.02 0.03 0.20 -0.04 3.06 3.23 1pafB1 TYR 123 HB3 -0.02 0.02 0.08 -0.04 2.98 3.01 1pafB1 TYR 123 HD2 -0.03 -0.02 0.05 -0.04 7.15 7.10 1pafB1 TYR 123 HE2 -0.04 0.04 0.01 -0.04 6.85 6.82 1pafB1 PRO 124 HA 0.03 0.11 0.42 -0.51 4.44 4.49 1pafB1 PRO 124 HB2 0.03 -0.03 0.03 -0.04 2.28 2.27 1pafB1 PRO 124 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 1pafB1 PRO 124 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 1pafB1 PRO 124 HG3 0.05 0.09 0.06 -0.04 2.03 2.19 1pafB1 PRO 124 HD2 0.05 0.02 -0.04 -0.04 3.68 3.67 1pafB1 PRO 124 HD3 0.13 0.12 0.13 -0.04 3.65 3.99 1pafB1 THR 125 H 0.01 0.23 -0.33 -0.55 8.28 7.65 1pafB1 THR 125 HA -0.02 0.06 0.28 -0.75 4.39 3.96 1pafB1 THR 125 HB 0.03 0.23 0.05 -0.04 4.32 4.59 1pafB1 THR 125 HG23 0.04 -0.08 0.05 -0.04 1.22 1.20 1pafB1 LEU 126 H 0.00 0.50 -0.10 -0.55 8.37 8.22 1pafB1 LEU 126 HA -0.17 0.00 0.25 -0.75 4.35 3.68 1pafB1 LEU 126 HB2 0.09 0.04 0.06 -0.04 1.64 1.80 1pafB1 LEU 126 HB3 0.04 0.01 -0.04 -0.04 1.64 1.61 1pafB1 LEU 126 HG 0.02 0.11 -0.26 -0.04 1.64 1.47 1pafB1 LEU 126 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1pafB1 LEU 126 HD23 0.24 -0.02 -0.11 -0.04 0.89 0.97 1pafB1 GLU 127 H 0.02 0.65 -0.08 -0.55 8.60 8.65 1pafB1 GLU 127 HA -0.02 -0.06 0.16 -0.75 4.29 3.63 1pafB1 GLU 127 HB2 -0.01 0.15 -0.01 -0.04 2.09 2.18 1pafB1 GLU 127 HB3 -0.02 -0.01 -0.35 -0.04 1.99 1.57 1pafB1 GLU 127 HG2 0.04 0.22 -0.31 -0.04 2.34 2.25 1pafB1 GLU 127 HG3 0.00 0.10 -0.13 -0.04 2.34 2.27 1pafB1 SER 128 H -0.04 0.37 -0.38 -0.55 8.46 7.87 1pafB1 SER 128 HA -0.03 0.05 0.30 -0.75 4.49 4.06 1pafB1 SER 128 HB2 -0.02 0.13 0.15 -0.04 3.95 4.17 1pafB1 SER 128 HB3 -0.06 0.09 0.23 -0.04 3.93 4.16 1pafB1 LYS 129 H -0.17 0.62 0.07 -0.55 8.42 8.39 1pafB1 LYS 129 HA -0.09 0.02 0.52 -0.75 4.32 4.01 1pafB1 LYS 129 HB2 -0.38 0.05 -0.10 -0.04 1.87 1.40 1pafB1 LYS 129 HB3 -0.24 -0.14 -0.08 -0.04 1.79 1.29 1pafB1 LYS 129 HG2 -0.61 0.24 -0.02 -0.04 1.46 1.03 1pafB1 LYS 129 HG3 -1.66 -0.08 -0.08 -0.04 1.46 -0.40 1pafB1 LYS 129 HD2 -0.14 -0.00 -0.01 -0.04 1.69 1.49 1pafB1 LYS 129 HD3 -0.16 -0.06 0.00 -0.04 1.68 1.42 1pafB1 LYS 129 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.88 1pafB1 LYS 129 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1pafB1 ALA 130 H -0.09 0.60 -0.28 -0.55 8.40 8.08 1pafB1 ALA 130 HA -0.03 0.03 0.68 -0.75 4.34 4.27 1pafB1 ALA 130 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.33 1pafB1 GLY 131 H -0.04 0.43 -0.43 -0.55 8.43 7.85 1pafB1 GLY 131 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1pafB1 GLY 131 HA3 -0.01 -0.01 0.46 -0.51 4.01 3.94 1pafB1 VAL 132 H -0.03 0.63 -0.06 -0.55 8.24 8.24 1pafB1 VAL 132 HA -0.02 0.06 0.80 -0.75 4.13 4.22 1pafB1 VAL 132 HB -0.03 0.11 -0.21 -0.04 2.12 1.95 1pafB1 VAL 132 HG13 -0.03 -0.08 -0.32 -0.04 0.97 0.50 1pafB1 VAL 132 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.63 1pafB1 LYS 133 H -0.02 0.13 0.11 -0.55 8.42 8.09 1pafB1 LYS 133 HA -0.01 0.12 0.57 -0.75 4.32 4.24 1pafB1 LYS 133 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.96 1pafB1 LYS 133 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.69 1pafB1 LYS 133 HG2 -0.01 0.02 0.00 -0.04 1.46 1.44 1pafB1 LYS 133 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1pafB1 LYS 133 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 1pafB1 LYS 133 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1pafB1 LYS 133 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 1pafB1 LYS 133 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1pafB1 SER 134 H -0.03 0.19 0.05 -0.55 8.46 8.13 1pafB1 SER 134 HA -0.03 0.16 0.69 -0.75 4.49 4.55 1pafB1 SER 134 HB2 -0.03 0.08 -0.13 -0.04 3.95 3.83 1pafB1 SER 134 HB3 -0.03 -0.08 -0.06 -0.04 3.93 3.72 1pafB1 ARG 135 H -0.08 0.15 0.09 -0.55 8.46 8.06 1pafB1 ARG 135 HA -0.07 0.05 0.46 -0.75 4.34 4.03 1pafB1 ARG 135 HB2 -0.10 0.07 0.05 -0.04 1.90 1.87 1pafB1 ARG 135 HB3 -0.13 -0.02 0.09 -0.04 1.80 1.70 1pafB1 ARG 135 HG2 -0.19 -0.02 -0.11 -0.04 1.67 1.30 1pafB1 ARG 135 HG3 -0.18 0.06 -0.16 -0.04 1.67 1.34 1pafB1 ARG 135 HD2 -0.56 0.01 -0.03 -0.04 3.22 2.59 1pafB1 ARG 135 HD3 -0.60 0.04 -0.00 -0.04 3.22 2.62 1pafB1 SER 136 H -0.08 0.11 0.03 -0.55 8.46 7.97 1pafB1 SER 136 HA -0.06 0.05 0.39 -0.75 4.49 4.11 1pafB1 SER 136 HB2 -0.03 0.00 -0.03 -0.04 3.95 3.85 1pafB1 SER 136 HB3 -0.04 0.03 0.20 -0.04 3.93 4.07 1pafB1 GLN 137 H -0.05 0.48 -0.17 -0.55 8.47 8.19 1pafB1 GLN 137 HA -0.04 0.17 0.82 -0.75 4.36 4.56 1pafB1 GLN 137 HB2 -0.03 0.18 0.17 -0.04 2.15 2.42 1pafB1 GLN 137 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 1pafB1 GLN 137 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 1pafB1 GLN 137 HG3 -0.03 -0.01 -0.04 -0.04 2.39 2.27 1pafB1 GLN 137 HE21 -0.02 -0.03 0.06 -0.04 6.97 6.95 1pafB1 GLN 137 HE22 -0.02 0.06 0.04 -0.04 7.69 7.73 1pafB1 VAL 138 H -0.07 -0.14 -0.00 -0.55 8.24 7.48 1pafB1 VAL 138 HA -0.06 0.18 0.98 -0.75 4.13 4.48 1pafB1 VAL 138 HB -0.04 0.07 0.03 -0.04 2.12 2.14 1pafB1 VAL 138 HG13 -0.05 -0.03 -0.01 -0.04 0.97 0.83 1pafB1 VAL 138 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.73 1pafB1 GLN 139 H -0.08 0.11 0.06 -0.55 8.47 8.02 1pafB1 GLN 139 HA -0.19 0.22 0.53 -0.75 4.36 4.17 1pafB1 GLN 139 HB2 -0.10 -0.07 -0.04 -0.04 2.15 1.90 1pafB1 GLN 139 HB3 -0.16 0.03 -0.01 -0.04 2.02 1.84 1pafB1 GLN 139 HG2 -0.08 0.05 -0.24 -0.04 2.40 2.09 1pafB1 GLN 139 HG3 -0.07 0.01 -0.03 -0.04 2.39 2.25 1pafB1 GLN 139 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1pafB1 GLN 139 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 1pafB1 LEU 140 H -0.49 0.64 0.39 -0.55 8.37 8.37 1pafB1 LEU 140 HA -0.22 0.14 0.83 -0.75 4.35 4.34 1pafB1 LEU 140 HB2 -0.99 0.06 0.06 -0.04 1.64 0.73 1pafB1 LEU 140 HB3 -0.50 -0.02 -0.03 -0.04 1.64 1.05 1pafB1 LEU 140 HG -0.14 -0.00 -0.01 -0.04 1.64 1.45 1pafB1 LEU 140 HD13 -0.15 0.04 -0.20 -0.04 0.93 0.59 1pafB1 LEU 140 HD23 -0.20 -0.00 -0.08 -0.04 0.89 0.57 1pafB1 GLY 141 H -0.12 0.25 0.18 -0.55 8.43 8.19 1pafB1 GLY 141 HA2 -0.02 0.15 0.28 -0.51 4.01 3.91 1pafB1 GLY 141 HA3 -0.08 0.14 0.65 -0.51 4.01 4.21 1pafB1 ILE 142 H -0.22 0.35 0.12 -0.55 8.25 7.94 1pafB1 ILE 142 HA -0.10 0.06 0.31 -0.75 4.18 3.70 1pafB1 ILE 142 HB -0.40 0.11 0.18 -0.04 1.89 1.73 1pafB1 ILE 142 HG12 -0.55 -0.04 0.07 -0.04 1.49 0.93 1pafB1 ILE 142 HG13 -1.51 0.07 0.04 -0.04 1.21 -0.22 1pafB1 ILE 142 HG23 -0.14 0.01 -0.07 -0.04 0.93 0.69 1pafB1 ILE 142 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.81 1pafB1 GLN 143 H -0.10 0.16 -0.11 -0.55 8.47 7.87 1pafB1 GLN 143 HA -0.06 0.12 0.27 -0.75 4.36 3.94 1pafB1 GLN 143 HB2 -0.05 0.01 -0.01 -0.04 2.15 2.06 1pafB1 GLN 143 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.93 1pafB1 GLN 143 HG2 -0.03 0.04 0.01 -0.04 2.40 2.38 1pafB1 GLN 143 HG3 -0.04 0.02 0.03 -0.04 2.39 2.36 1pafB1 GLN 143 HE21 -0.08 0.05 -0.00 -0.04 6.97 6.90 1pafB1 GLN 143 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.62 1pafB1 ILE 144 H -0.07 0.08 -0.47 -0.55 8.25 7.25 1pafB1 ILE 144 HA -0.04 0.06 0.31 -0.75 4.18 3.76 1pafB1 ILE 144 HB -0.08 0.15 0.02 -0.04 1.89 1.94 1pafB1 ILE 144 HG12 -0.05 0.03 -0.06 -0.04 1.49 1.36 1pafB1 ILE 144 HG13 -0.06 -0.10 -0.13 -0.04 1.21 0.88 1pafB1 ILE 144 HG23 -0.06 0.07 -0.10 -0.04 0.93 0.79 1pafB1 ILE 144 HD13 -0.08 0.05 -0.28 -0.04 0.88 0.52 1pafB1 LEU 145 H -0.04 0.44 -0.20 -0.55 8.37 8.02 1pafB1 LEU 145 HA 0.02 0.04 0.14 -0.75 4.35 3.80 1pafB1 LEU 145 HB2 0.01 -0.00 0.01 -0.04 1.64 1.61 1pafB1 LEU 145 HB3 0.01 0.15 0.09 -0.04 1.64 1.84 1pafB1 LEU 145 HG 0.06 -0.02 -0.29 -0.04 1.64 1.35 1pafB1 LEU 145 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.85 1pafB1 LEU 145 HD23 0.10 0.00 -0.11 -0.04 0.89 0.84 1pafB1 ASP 146 H -0.03 0.46 -0.05 -0.55 8.40 8.24 1pafB1 ASP 146 HA -0.03 -0.03 0.48 -0.75 4.63 4.29 1pafB1 ASP 146 HB2 -0.04 0.13 0.10 -0.04 2.71 2.86 1pafB1 ASP 146 HB3 -0.04 0.18 0.20 -0.04 2.70 3.00 1pafB1 SER 147 H -0.03 0.65 -0.09 -0.55 8.46 8.45 1pafB1 SER 147 HA -0.03 -0.01 0.13 -0.75 4.49 3.82 1pafB1 SER 147 HB2 -0.03 0.01 -0.10 -0.04 3.95 3.79 1pafB1 SER 147 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 1pafB1 ASN 148 H -0.01 0.49 -0.20 -0.55 8.53 8.27 1pafB1 ASN 148 HA -0.03 0.02 0.43 -0.75 4.76 4.43 1pafB1 ASN 148 HB2 0.06 0.06 0.11 -0.04 2.88 3.07 1pafB1 ASN 148 HB3 0.18 -0.07 -0.05 -0.04 2.79 2.82 1pafB1 ASN 148 HD21 0.02 -0.04 -0.15 -0.04 7.03 6.81 1pafB1 ASN 148 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 1pafB1 ILE 149 H -0.03 0.59 -0.11 -0.55 8.25 8.14 1pafB1 ILE 149 HA -0.34 -0.01 0.49 -0.75 4.18 3.57 1pafB1 ILE 149 HB -0.06 0.14 0.21 -0.04 1.89 2.14 1pafB1 ILE 149 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.31 1pafB1 ILE 149 HG13 0.04 0.31 0.04 -0.04 1.21 1.56 1pafB1 ILE 149 HG23 -0.09 -0.02 -0.24 -0.04 0.93 0.54 1pafB1 ILE 149 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 1pafB1 GLY 150 H -0.07 0.43 -0.13 -0.55 8.43 8.10 1pafB1 GLY 150 HA2 -0.07 0.04 0.17 -0.51 4.01 3.65 1pafB1 GLY 150 HA3 -0.05 -0.02 0.27 -0.51 4.01 3.70 1pafB1 LYS 151 H -0.12 0.28 -0.74 -0.55 8.42 7.28 1pafB1 LYS 151 HA -0.06 0.11 0.64 -0.75 4.32 4.26 1pafB1 LYS 151 HB2 -0.09 0.14 0.13 -0.04 1.87 2.00 1pafB1 LYS 151 HB3 -0.12 -0.04 -0.01 -0.04 1.79 1.58 1pafB1 LYS 151 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.41 1pafB1 LYS 151 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1pafB1 LYS 151 HD2 -0.04 0.15 -0.08 -0.04 1.69 1.69 1pafB1 LYS 151 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.58 1pafB1 LYS 151 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1pafB1 LYS 151 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1pafB1 ILE 152 H -0.22 0.34 -0.22 -0.55 8.25 7.59 1pafB1 ILE 152 HA -0.69 0.08 0.62 -0.75 4.18 3.43 1pafB1 ILE 152 HB -0.60 0.07 0.10 -0.04 1.89 1.42 1pafB1 ILE 152 HG12 -0.43 0.11 -0.22 -0.04 1.49 0.90 1pafB1 ILE 152 HG13 -0.74 -0.07 -0.09 -0.04 1.21 0.27 1pafB1 ILE 152 HG23 -0.77 -0.03 -0.15 -0.04 0.93 -0.07 1pafB1 ILE 152 HD13 -0.71 0.01 -0.27 -0.04 0.88 -0.13 1pafB1 SER 153 H -0.20 0.58 0.19 -0.55 8.46 8.48 1pafB1 SER 153 HA -0.01 -0.01 0.51 -0.75 4.49 4.23 1pafB1 SER 153 HB2 -0.12 0.03 0.15 -0.04 3.95 3.97 1pafB1 SER 153 HB3 -0.05 -0.02 0.20 -0.04 3.93 4.02 1pafB1 GLY 154 H 0.16 0.15 0.32 -0.55 8.43 8.52 1pafB1 GLY 154 HA2 0.31 0.10 0.41 -0.51 4.01 4.33 1pafB1 GLY 154 HA3 0.09 0.04 0.27 -0.51 4.01 3.90 1pafB1 VAL 155 H 0.18 0.47 -0.34 -0.55 8.24 8.00 1pafB1 VAL 155 HA 0.14 -0.02 0.46 -0.75 4.13 3.96 1pafB1 VAL 155 HB 0.13 -0.10 0.06 -0.04 2.12 2.18 1pafB1 VAL 155 HG13 0.04 0.01 -0.37 -0.04 0.97 0.61 1pafB1 VAL 155 HG23 0.31 0.07 -0.11 -0.04 0.95 1.17 1pafB1 MET 156 H 0.15 0.09 0.20 -0.55 8.47 8.37 1pafB1 MET 156 HA 0.32 0.05 0.46 -0.75 4.52 4.60 1pafB1 MET 156 HB2 0.10 0.03 0.19 -0.04 2.15 2.42 1pafB1 MET 156 HB3 0.08 -0.11 0.18 -0.04 2.03 2.13 1pafB1 MET 156 HG2 0.04 -0.02 -0.09 -0.04 2.63 2.52 1pafB1 MET 156 HG3 0.08 0.00 0.03 -0.04 2.56 2.63 1pafB1 MET 156 HE3 0.01 -0.01 0.00 -0.04 2.10 2.07 1pafB1 SER 157 H 0.08 0.12 0.02 -0.55 8.46 8.14 1pafB1 SER 157 HA -0.20 0.24 0.86 -0.75 4.49 4.63 1pafB1 SER 157 HB2 0.01 -0.00 0.04 -0.04 3.95 3.95 1pafB1 SER 157 HB3 -0.05 -0.09 0.09 -0.04 3.93 3.84 1pafB1 PHE 158 H -0.25 -0.11 0.16 -0.55 8.34 7.58 1pafB1 PHE 158 HA 0.02 0.12 0.28 -0.75 4.62 4.29 1pafB1 PHE 158 HB2 0.02 -0.01 0.17 -0.04 3.15 3.29 1pafB1 PHE 158 HB3 0.02 0.26 0.08 -0.04 3.06 3.38 1pafB1 PHE 158 HD2 0.05 0.12 -0.27 -0.04 7.28 7.14 1pafB1 PHE 158 HE2 0.08 0.02 -0.09 -0.04 7.38 7.35 1pafB1 PHE 158 HZ 0.07 -0.01 -0.10 -0.04 7.32 7.24 1pafB1 THR 159 H -0.02 -0.06 0.13 -0.55 8.28 7.78 1pafB1 THR 159 HA 0.07 -0.04 0.45 -0.75 4.39 4.12 1pafB1 THR 159 HB 0.10 0.16 -0.35 -0.04 4.32 4.19 1pafB1 THR 159 HG23 0.10 -0.02 0.07 -0.04 1.22 1.33 1pafB1 GLU 160 H 0.12 0.16 0.16 -0.55 8.60 8.48 1pafB1 GLU 160 HA 0.33 0.09 0.44 -0.75 4.29 4.39 1pafB1 GLU 160 HB2 0.13 -0.02 0.21 -0.04 2.09 2.37 1pafB1 GLU 160 HB3 0.13 0.11 0.03 -0.04 1.99 2.22 1pafB1 GLU 160 HG2 0.59 0.01 -0.01 -0.04 2.34 2.89 1pafB1 GLU 160 HG3 0.27 -0.01 0.04 -0.04 2.34 2.60 1pafB1 LYS 161 H 0.09 0.07 -0.02 -0.55 8.42 8.00 1pafB1 LYS 161 HA 0.01 0.31 0.31 -0.75 4.32 4.21 1pafB1 LYS 161 HB2 0.03 0.05 0.14 -0.04 1.87 2.04 1pafB1 LYS 161 HB3 0.05 -0.13 0.11 -0.04 1.79 1.77 1pafB1 LYS 161 HG2 0.02 -0.03 -0.33 -0.04 1.46 1.08 1pafB1 LYS 161 HG3 0.01 0.13 0.01 -0.04 1.46 1.57 1pafB1 LYS 161 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 1pafB1 LYS 161 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1pafB1 LYS 161 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1pafB1 LYS 161 HE3 -0.00 0.20 -0.03 -0.04 2.99 3.12 1pafB1 THR 162 H 0.09 0.09 -0.16 -0.55 8.28 7.75 1pafB1 THR 162 HA 0.04 0.01 0.41 -0.75 4.39 4.10 1pafB1 THR 162 HB 0.17 0.25 0.01 -0.04 4.32 4.70 1pafB1 THR 162 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1pafB1 GLU 163 H 0.24 0.41 -0.28 -0.55 8.60 8.42 1pafB1 GLU 163 HA 0.10 0.06 0.46 -0.75 4.29 4.16 1pafB1 GLU 163 HB2 0.46 0.06 0.03 -0.04 2.09 2.60 1pafB1 GLU 163 HB3 0.41 0.05 0.16 -0.04 1.99 2.58 1pafB1 GLU 163 HG2 0.41 -0.05 -0.21 -0.04 2.34 2.46 1pafB1 GLU 163 HG3 0.26 -0.02 -0.02 -0.04 2.34 2.52 1pafB1 ALA 164 H 0.17 0.80 -0.01 -0.55 8.40 8.81 1pafB1 ALA 164 HA 0.19 -0.05 0.33 -0.75 4.34 4.06 1pafB1 ALA 164 HB3 -0.15 0.03 -0.04 -0.04 1.41 1.21 1pafB1 GLU 165 H 0.04 0.62 -0.11 -0.55 8.60 8.61 1pafB1 GLU 165 HA -0.01 -0.04 0.44 -0.75 4.29 3.93 1pafB1 GLU 165 HB2 0.03 0.17 0.16 -0.04 2.09 2.40 1pafB1 GLU 165 HB3 0.01 -0.01 -0.10 -0.04 1.99 1.85 1pafB1 GLU 165 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 1pafB1 GLU 165 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 1pafB1 PHE 166 H 0.12 0.55 -0.17 -0.55 8.34 8.29 1pafB1 PHE 166 HA -0.09 -0.02 0.38 -0.75 4.62 4.13 1pafB1 PHE 166 HB2 -0.17 0.07 0.02 -0.04 3.15 3.03 1pafB1 PHE 166 HB3 -0.18 0.17 0.16 -0.04 3.06 3.17 1pafB1 PHE 166 HD2 -0.33 0.01 -0.09 -0.04 7.28 6.82 1pafB1 PHE 166 HE2 -0.87 -0.03 -0.12 -0.04 7.38 6.33 1pafB1 PHE 166 HZ -0.32 -0.01 -0.13 -0.04 7.32 6.83 1pafB1 LEU 167 H -0.07 0.58 -0.08 -0.55 8.37 8.26 1pafB1 LEU 167 HA -0.65 -0.02 0.20 -0.75 4.35 3.13 1pafB1 LEU 167 HB2 0.09 0.10 0.08 -0.04 1.64 1.88 1pafB1 LEU 167 HB3 0.08 -0.06 -0.05 -0.04 1.64 1.56 1pafB1 LEU 167 HG 0.20 -0.05 -0.09 -0.04 1.64 1.65 1pafB1 LEU 167 HD13 -0.44 -0.01 -0.12 -0.04 0.93 0.32 1pafB1 LEU 167 HD23 0.16 0.05 -0.12 -0.04 0.89 0.94 1pafB1 LEU 168 H -0.03 0.70 -0.13 -0.55 8.37 8.36 1pafB1 LEU 168 HA 0.07 -0.04 0.48 -0.75 4.35 4.10 1pafB1 LEU 168 HB2 -0.02 0.15 0.13 -0.04 1.64 1.85 1pafB1 LEU 168 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.47 1pafB1 LEU 168 HG 0.03 0.09 -0.06 -0.04 1.64 1.66 1pafB1 LEU 168 HD13 -0.01 -0.01 -0.24 -0.04 0.93 0.62 1pafB1 LEU 168 HD23 0.12 -0.05 -0.06 -0.04 0.89 0.87 1pafB1 VAL 169 H -0.08 0.55 -0.13 -0.55 8.24 8.03 1pafB1 VAL 169 HA -0.06 0.00 0.36 -0.75 4.13 3.68 1pafB1 VAL 169 HB -0.06 0.11 0.10 -0.04 2.12 2.23 1pafB1 VAL 169 HG13 -0.05 -0.06 -0.05 -0.04 0.97 0.78 1pafB1 VAL 169 HG23 -0.06 0.08 0.03 -0.04 0.95 0.96 1pafB1 ALA 170 H -0.24 0.59 -0.12 -0.55 8.40 8.08 1pafB1 ALA 170 HA -0.05 0.00 0.14 -0.75 4.34 3.68 1pafB1 ALA 170 HB3 -0.39 0.02 -0.01 -0.04 1.41 0.98 1pafB1 ILE 171 H -0.08 0.60 -0.13 -0.55 8.25 8.10 1pafB1 ILE 171 HA -0.01 0.02 0.44 -0.75 4.18 3.88 1pafB1 ILE 171 HB 0.04 0.10 0.14 -0.04 1.89 2.12 1pafB1 ILE 171 HG12 -0.01 -0.07 0.08 -0.04 1.49 1.44 1pafB1 ILE 171 HG13 -0.04 0.05 0.08 -0.04 1.21 1.27 1pafB1 ILE 171 HG23 -0.07 -0.02 0.00 -0.04 0.93 0.80 1pafB1 ILE 171 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 1pafB1 GLN 172 H 0.03 0.41 -0.26 -0.55 8.47 8.10 1pafB1 GLN 172 HA 0.09 -0.03 0.33 -0.75 4.36 3.99 1pafB1 GLN 172 HB2 0.01 0.16 0.15 -0.04 2.15 2.42 1pafB1 GLN 172 HB3 0.04 -0.06 -0.01 -0.04 2.02 1.95 1pafB1 GLN 172 HG2 0.06 -0.08 0.01 -0.04 2.40 2.35 1pafB1 GLN 172 HG3 0.09 0.13 0.10 -0.04 2.39 2.67 1pafB1 GLN 172 HE21 -0.10 -0.09 -0.08 -0.04 6.97 6.66 1pafB1 GLN 172 HE22 -0.03 0.37 -0.06 -0.04 7.69 7.93 1pafB1 MET 173 H 0.06 0.52 -0.15 -0.55 8.47 8.35 1pafB1 MET 173 HA 0.19 0.08 0.39 -0.75 4.52 4.43 1pafB1 MET 173 HB2 0.08 0.22 0.05 -0.04 2.15 2.46 1pafB1 MET 173 HB3 0.20 -0.03 -0.00 -0.04 2.03 2.16 1pafB1 MET 173 HG2 0.13 -0.01 -0.03 -0.04 2.63 2.67 1pafB1 MET 173 HG3 0.06 -0.02 -0.06 -0.04 2.56 2.49 1pafB1 MET 173 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 1pafB1 VAL 174 H 0.10 0.18 -0.50 -0.55 8.24 7.46 1pafB1 VAL 174 HA 0.21 0.15 0.81 -0.75 4.13 4.55 1pafB1 VAL 174 HB 0.10 0.14 0.17 -0.04 2.12 2.49 1pafB1 VAL 174 HG13 0.24 -0.00 -0.10 -0.04 0.97 1.07 1pafB1 VAL 174 HG23 0.21 -0.04 -0.18 -0.04 0.95 0.91 1pafB1 SER 175 H 0.02 0.25 0.19 -0.55 8.46 8.38 1pafB1 SER 175 HA -0.06 0.10 0.32 -0.75 4.49 4.09 1pafB1 SER 175 HB2 -0.06 -0.03 0.20 -0.04 3.95 4.02 1pafB1 SER 175 HB3 -0.11 0.07 0.05 -0.04 3.93 3.89 1pafB1 GLU 176 H 0.01 0.41 0.11 -0.55 8.60 8.59 1pafB1 GLU 176 HA -0.05 0.05 0.56 -0.75 4.29 4.09 1pafB1 GLU 176 HB2 0.11 0.26 0.22 -0.04 2.09 2.64 1pafB1 GLU 176 HB3 0.19 -0.07 0.09 -0.04 1.99 2.17 1pafB1 GLU 176 HG2 0.08 0.08 -0.02 -0.04 2.34 2.43 1pafB1 GLU 176 HG3 0.14 -0.06 0.02 -0.04 2.34 2.40 1pafB1 ALA 177 H 0.08 0.29 -0.36 -0.55 8.40 7.86 1pafB1 ALA 177 HA 0.13 -0.08 0.24 -0.75 4.34 3.88 1pafB1 ALA 177 HB3 0.13 0.03 -0.12 -0.04 1.41 1.40 1pafB1 ALA 178 H -0.08 0.34 -0.41 -0.55 8.40 7.70 1pafB1 ALA 178 HA -0.14 0.04 0.40 -0.75 4.34 3.88 1pafB1 ALA 178 HB3 -0.16 0.03 0.03 -0.04 1.41 1.26 1pafB1 ARG 179 H -0.27 0.44 -0.07 -0.55 8.46 8.01 1pafB1 ARG 179 HA -0.28 0.06 0.54 -0.75 4.34 3.90 1pafB1 ARG 179 HB2 -0.94 0.05 0.17 -0.04 1.90 1.13 1pafB1 ARG 179 HB3 -1.53 -0.04 0.07 -0.04 1.80 0.27 1pafB1 ARG 179 HG2 -0.71 0.00 -0.05 -0.04 1.67 0.87 1pafB1 ARG 179 HG3 -0.57 0.29 0.07 -0.04 1.67 1.42 1pafB1 ARG 179 HD2 -2.87 -0.06 -0.02 -0.04 3.22 0.24 1pafB1 ARG 179 HD3 -2.41 0.02 -0.10 -0.04 3.22 0.69 1pafB1 PHE 180 H -0.02 0.52 -0.20 -0.55 8.34 8.09 1pafB1 PHE 180 HA 0.09 0.09 1.26 -0.75 4.62 5.30 1pafB1 PHE 180 HB2 0.07 -0.03 0.15 -0.04 3.15 3.30 1pafB1 PHE 180 HB3 0.16 -0.13 0.05 -0.04 3.06 3.09 1pafB1 PHE 180 HD2 0.07 0.11 -0.01 -0.04 7.28 7.40 1pafB1 PHE 180 HE2 0.11 -0.02 -0.10 -0.04 7.38 7.33 1pafB1 PHE 180 HZ 0.28 0.11 -0.05 -0.04 7.32 7.63 1pafB1 LYS 181 H 0.19 0.26 0.04 -0.55 8.42 8.34 1pafB1 LYS 181 HA 0.08 0.05 0.38 -0.75 4.32 4.08 1pafB1 LYS 181 HB2 0.14 0.06 -0.22 -0.04 1.87 1.81 1pafB1 LYS 181 HB3 0.14 0.07 0.03 -0.04 1.79 1.99 1pafB1 LYS 181 HG2 0.07 0.09 -0.03 -0.04 1.46 1.55 1pafB1 LYS 181 HG3 0.06 -0.11 0.03 -0.04 1.46 1.40 1pafB1 LYS 181 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1pafB1 LYS 181 HD3 0.05 0.11 -0.06 -0.04 1.68 1.74 1pafB1 LYS 181 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1pafB1 LYS 181 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 1pafB1 TYR 182 H 0.32 0.36 -0.11 -0.55 8.29 8.31 1pafB1 TYR 182 HA 0.04 0.04 0.31 -0.75 4.56 4.20 1pafB1 TYR 182 HB2 0.07 0.06 0.13 -0.04 3.06 3.27 1pafB1 TYR 182 HB3 0.02 0.00 0.07 -0.04 2.98 3.03 1pafB1 TYR 182 HD2 -0.04 0.04 -0.12 -0.04 7.15 6.99 1pafB1 TYR 182 HE2 -0.07 -0.06 -0.08 -0.04 6.85 6.60 1pafB1 ILE 183 H 0.26 0.29 -0.21 -0.55 8.25 8.04 1pafB1 ILE 183 HA 0.02 -0.07 0.18 -0.75 4.18 3.57 1pafB1 ILE 183 HB 0.24 0.26 0.00 -0.04 1.89 2.35 1pafB1 ILE 183 HG12 0.18 -0.13 -0.03 -0.04 1.49 1.47 1pafB1 ILE 183 HG13 0.18 -0.04 0.01 -0.04 1.21 1.32 1pafB1 ILE 183 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.90 1pafB1 ILE 183 HD13 0.12 0.04 -0.01 -0.04 0.88 0.99 1pafB1 GLU 184 H 0.11 0.63 -0.12 -0.55 8.60 8.67 1pafB1 GLU 184 HA 0.22 -0.02 0.45 -0.75 4.29 4.20 1pafB1 GLU 184 HB2 0.06 0.24 0.06 -0.04 2.09 2.41 1pafB1 GLU 184 HB3 0.06 0.18 0.18 -0.04 1.99 2.37 1pafB1 GLU 184 HG2 0.11 -0.09 -0.37 -0.04 2.34 1.94 1pafB1 GLU 184 HG3 0.11 -0.06 -0.03 -0.04 2.34 2.31 1pafB1 ASN 185 H -0.01 0.81 0.03 -0.55 8.53 8.82 1pafB1 ASN 185 HA -0.02 -0.03 0.54 -0.75 4.76 4.49 1pafB1 ASN 185 HB2 -0.15 0.10 0.09 -0.04 2.88 2.88 1pafB1 ASN 185 HB3 -0.10 -0.09 0.11 -0.04 2.79 2.67 1pafB1 ASN 185 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 1pafB1 ASN 185 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 1pafB1 GLN 186 H -0.18 0.40 -0.34 -0.55 8.47 7.80 1pafB1 GLN 186 HA -0.31 0.04 0.61 -0.75 4.36 3.94 1pafB1 GLN 186 HB2 -0.12 0.17 0.06 -0.04 2.15 2.21 1pafB1 GLN 186 HB3 -0.38 -0.05 -0.07 -0.04 2.02 1.47 1pafB1 GLN 186 HG2 -0.60 0.23 -0.07 -0.04 2.40 1.92 1pafB1 GLN 186 HG3 -0.17 -0.14 -0.04 -0.04 2.39 2.00 1pafB1 GLN 186 HE21 -0.13 0.00 0.00 -0.04 6.97 6.80 1pafB1 GLN 186 HE22 -0.14 -0.01 0.01 -0.04 7.69 7.51 1pafB1 VAL 187 H -0.06 0.45 -0.10 -0.55 8.24 7.98 1pafB1 VAL 187 HA -0.28 0.05 0.47 -0.75 4.13 3.61 1pafB1 VAL 187 HB 0.03 0.14 0.18 -0.04 2.12 2.43 1pafB1 VAL 187 HG13 -0.24 -0.03 -0.08 -0.04 0.97 0.59 1pafB1 VAL 187 HG23 0.26 0.07 0.02 -0.04 0.95 1.25 1pafB1 LYS 188 H 0.01 0.56 -0.05 -0.55 8.42 8.38 1pafB1 LYS 188 HA 0.11 -0.05 0.33 -0.75 4.32 3.96 1pafB1 LYS 188 HB2 0.01 0.12 0.24 -0.04 1.87 2.21 1pafB1 LYS 188 HB3 -0.02 0.01 0.03 -0.04 1.79 1.77 1pafB1 LYS 188 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.37 1pafB1 LYS 188 HG3 0.11 -0.06 0.08 -0.04 1.46 1.55 1pafB1 LYS 188 HD2 0.14 -0.03 0.01 -0.04 1.69 1.77 1pafB1 LYS 188 HD3 0.14 0.13 -0.10 -0.04 1.68 1.81 1pafB1 LYS 188 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1pafB1 LYS 188 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1pafB1 THR 189 H -0.11 0.52 -0.17 -0.55 8.28 7.96 1pafB1 THR 189 HA -0.06 -0.00 0.31 -0.75 4.39 3.88 1pafB1 THR 189 HB -0.18 0.14 0.18 -0.04 4.32 4.42 1pafB1 THR 189 HG23 -0.12 -0.02 -0.03 -0.04 1.22 1.02 1pafB1 ASN 190 H -0.18 0.33 -0.80 -0.55 8.53 7.34 1pafB1 ASN 190 HA -0.07 0.12 0.78 -0.75 4.76 4.84 1pafB1 ASN 190 HB2 -0.67 0.15 0.10 -0.04 2.88 2.43 1pafB1 ASN 190 HB3 -0.04 -0.01 0.13 -0.04 2.79 2.82 1pafB1 ASN 190 HD21 -0.26 -0.09 -0.05 -0.04 7.03 6.59 1pafB1 ASN 190 HD22 -0.58 0.38 0.02 -0.04 7.74 7.52 1pafB1 PHE 191 H 0.12 0.45 -0.17 -0.55 8.34 8.19 1pafB1 PHE 191 HA -0.06 0.02 0.16 -0.75 4.62 4.00 1pafB1 PHE 191 HB2 -0.05 0.25 0.22 -0.04 3.15 3.53 1pafB1 PHE 191 HB3 -0.03 -0.05 0.05 -0.04 3.06 2.99 1pafB1 PHE 191 HD2 -0.08 0.07 -0.14 -0.04 7.28 7.09 1pafB1 PHE 191 HE2 -0.12 0.03 -0.20 -0.04 7.38 7.06 1pafB1 PHE 191 HZ 0.10 -0.01 -0.14 -0.04 7.32 7.23 1pafB1 ASN 192 H 0.06 0.14 -0.30 -0.55 8.53 7.88 1pafB1 ASN 192 HA -0.02 0.13 0.88 -0.75 4.76 5.01 1pafB1 ASN 192 HB2 0.04 0.03 0.05 -0.04 2.88 2.95 1pafB1 ASN 192 HB3 0.03 -0.02 0.21 -0.04 2.79 2.97 1pafB1 ASN 192 HD21 0.08 -0.03 -0.01 -0.04 7.03 7.03 1pafB1 ASN 192 HD22 0.05 0.04 -0.00 -0.04 7.74 7.79 1pafB1 ARG 193 H -0.00 0.73 0.02 -0.55 8.46 8.66 1pafB1 ARG 193 HA 0.00 0.00 0.65 -0.75 4.34 4.24 1pafB1 ARG 193 HB2 0.03 0.03 0.14 -0.04 1.90 2.05 1pafB1 ARG 193 HB3 0.02 0.02 -0.12 -0.04 1.80 1.68 1pafB1 ARG 193 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 1pafB1 ARG 193 HG3 0.08 0.08 -0.20 -0.04 1.67 1.59 1pafB1 ARG 193 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1pafB1 ARG 193 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1pafB1 ALA 194 H 0.01 0.09 0.17 -0.55 8.40 8.12 1pafB1 ALA 194 HA -0.04 0.20 0.62 -0.75 4.34 4.35 1pafB1 ALA 194 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.37 1pafB1 PHE 195 H -0.38 0.45 0.33 -0.55 8.34 8.19 1pafB1 PHE 195 HA -0.03 0.17 0.76 -0.75 4.62 4.76 1pafB1 PHE 195 HB2 -0.03 -0.00 0.07 -0.04 3.15 3.15 1pafB1 PHE 195 HB3 -0.03 0.06 -0.07 -0.04 3.06 2.97 1pafB1 PHE 195 HD2 -0.05 0.17 -0.22 -0.04 7.28 7.14 1pafB1 PHE 195 HE2 -0.06 -0.08 -0.17 -0.04 7.38 7.03 1pafB1 PHE 195 HZ -0.03 -0.03 -0.18 -0.04 7.32 7.03 1pafB1 ASN 196 H 0.12 0.20 0.12 -0.55 8.53 8.42 1pafB1 ASN 196 HA -0.13 0.14 0.70 -0.75 4.76 4.72 1pafB1 ASN 196 HB2 0.02 -0.09 0.09 -0.04 2.88 2.86 1pafB1 ASN 196 HB3 -0.02 0.20 0.08 -0.04 2.79 3.01 1pafB1 ASN 196 HD21 -0.05 -0.08 -0.16 -0.04 7.03 6.70 1pafB1 ASN 196 HD22 -0.05 0.60 0.03 -0.04 7.74 8.27 1pafB1 PRO 197 HA 0.19 0.02 0.59 -0.51 4.44 4.73 1pafB1 PRO 197 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 1pafB1 PRO 197 HB3 0.04 0.02 0.05 -0.04 2.02 2.08 1pafB1 PRO 197 HG2 -0.07 0.01 0.04 -0.04 2.03 1.97 1pafB1 PRO 197 HG3 -0.10 0.03 -0.03 -0.04 2.03 1.89 1pafB1 PRO 197 HD2 -0.12 0.15 0.22 -0.04 3.68 3.89 1pafB1 PRO 197 HD3 -0.24 0.13 0.04 -0.04 3.65 3.54 1pafB1 ASN 198 H 0.11 0.02 0.14 -0.55 8.53 8.25 1pafB1 ASN 198 HA 0.03 0.25 0.66 -0.75 4.76 4.95 1pafB1 ASN 198 HB2 0.03 0.22 0.21 -0.04 2.88 3.30 1pafB1 ASN 198 HB3 0.06 0.09 0.10 -0.04 2.79 3.00 1pafB1 ASN 198 HD21 0.23 -0.04 0.01 -0.04 7.03 7.19 1pafB1 ASN 198 HD22 0.06 0.11 0.05 -0.04 7.74 7.92 1pafB1 PRO 199 HA -0.01 0.08 0.27 -0.51 4.44 4.26 1pafB1 PRO 199 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 1pafB1 PRO 199 HB3 -0.01 0.04 0.03 -0.04 2.02 2.05 1pafB1 PRO 199 HG2 -0.01 0.08 -0.18 -0.04 2.03 1.88 1pafB1 PRO 199 HG3 -0.00 0.06 0.00 -0.04 2.03 2.05 1pafB1 PRO 199 HD2 0.00 0.30 0.10 -0.04 3.68 4.03 1pafB1 PRO 199 HD3 0.01 0.16 0.19 -0.04 3.65 3.96 1pafB1 LYS 200 H -0.02 0.13 -0.40 -0.55 8.42 7.57 1pafB1 LYS 200 HA -0.07 0.12 0.24 -0.75 4.32 3.86 1pafB1 LYS 200 HB2 -0.21 -0.13 -0.43 -0.04 1.87 1.06 1pafB1 LYS 200 HB3 -0.17 -0.02 -0.11 -0.04 1.79 1.44 1pafB1 LYS 200 HG2 -0.97 -0.01 -0.26 -0.04 1.46 0.18 1pafB1 LYS 200 HG3 -0.28 0.03 0.03 -0.04 1.46 1.20 1pafB1 LYS 200 HD2 -0.57 0.04 0.10 -0.04 1.69 1.22 1pafB1 LYS 200 HD3 -0.84 -0.06 -0.01 -0.04 1.68 0.72 1pafB1 LYS 200 HE2 -1.16 -0.02 -0.04 -0.04 2.99 1.73 1pafB1 LYS 200 HE3 -0.15 0.04 -0.00 -0.04 2.99 2.83 1pafB1 VAL 201 H 0.07 0.22 -0.24 -0.55 8.24 7.75 1pafB1 VAL 201 HA -0.00 0.08 0.27 -0.75 4.13 3.73 1pafB1 VAL 201 HB 0.13 0.03 0.03 -0.04 2.12 2.27 1pafB1 VAL 201 HG13 0.27 -0.00 0.01 -0.04 0.97 1.21 1pafB1 VAL 201 HG23 0.05 0.02 -0.10 -0.04 0.95 0.89 1pafB1 LEU 202 H -0.02 0.37 -0.19 -0.55 8.37 7.98 1pafB1 LEU 202 HA -0.09 0.02 0.34 -0.75 4.35 3.87 1pafB1 LEU 202 HB2 -0.04 0.10 0.05 -0.04 1.64 1.71 1pafB1 LEU 202 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 1pafB1 LEU 202 HG -0.03 0.07 -0.11 -0.04 1.64 1.52 1pafB1 LEU 202 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 1pafB1 LEU 202 HD23 -0.14 -0.03 -0.11 -0.04 0.89 0.57 1pafB1 ASN 203 H -0.04 0.54 -0.22 -0.55 8.53 8.27 1pafB1 ASN 203 HA 0.00 0.02 0.28 -0.75 4.76 4.31 1pafB1 ASN 203 HB2 0.00 0.04 0.07 -0.04 2.88 2.94 1pafB1 ASN 203 HB3 -0.02 0.11 0.18 -0.04 2.79 3.02 1pafB1 ASN 203 HD21 0.05 -0.01 0.06 -0.04 7.03 7.08 1pafB1 ASN 203 HD22 0.06 0.15 -0.01 -0.04 7.74 7.90 1pafB1 LEU 204 H -0.12 0.48 -0.22 -0.55 8.37 7.96 1pafB1 LEU 204 HA -0.10 -0.01 0.25 -0.75 4.35 3.73 1pafB1 LEU 204 HB2 -0.28 0.44 0.25 -0.04 1.64 2.01 1pafB1 LEU 204 HB3 -0.83 0.02 0.08 -0.04 1.64 0.88 1pafB1 LEU 204 HG -0.83 0.02 -0.03 -0.04 1.64 0.76 1pafB1 LEU 204 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1pafB1 LEU 204 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.46 1pafB1 GLN 205 H -0.11 0.64 -0.06 -0.55 8.47 8.39 1pafB1 GLN 205 HA 0.30 0.00 0.43 -0.75 4.36 4.34 1pafB1 GLN 205 HB2 0.00 0.17 0.20 -0.04 2.15 2.48 1pafB1 GLN 205 HB3 0.18 -0.08 0.04 -0.04 2.02 2.12 1pafB1 GLN 205 HG2 0.14 -0.05 0.07 -0.04 2.40 2.51 1pafB1 GLN 205 HG3 0.00 0.20 0.10 -0.04 2.39 2.66 1pafB1 GLN 205 HE21 -0.05 -0.04 -0.10 -0.04 6.97 6.74 1pafB1 GLN 205 HE22 0.04 0.00 -0.08 -0.04 7.69 7.61 1pafB1 GLU 206 H 0.07 0.46 -0.29 -0.55 8.60 8.29 1pafB1 GLU 206 HA 0.17 0.00 0.45 -0.75 4.29 4.16 1pafB1 GLU 206 HB2 0.05 0.20 0.18 -0.04 2.09 2.49 1pafB1 GLU 206 HB3 0.07 -0.05 0.02 -0.04 1.99 2.00 1pafB1 GLU 206 HG2 0.08 -0.06 0.06 -0.04 2.34 2.38 1pafB1 GLU 206 HG3 0.13 -0.07 0.01 -0.04 2.34 2.37 1pafB1 THR 207 H 0.14 0.46 -0.01 -0.55 8.28 8.32 1pafB1 THR 207 HA 0.12 0.11 0.98 -0.75 4.39 4.85 1pafB1 THR 207 HB 0.06 -0.11 0.15 -0.04 4.32 4.38 1pafB1 THR 207 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 1pafB1 TRP 208 H 0.47 0.42 -0.23 -0.55 7.97 8.08 1pafB1 TRP 208 HA 0.25 0.02 0.38 -0.75 4.62 4.52 1pafB1 TRP 208 HB2 0.44 0.16 0.15 -0.04 3.23 3.94 1pafB1 TRP 208 HB3 0.17 -0.00 0.10 -0.04 3.23 3.46 1pafB1 TRP 208 HD1 -0.12 -0.04 0.06 -0.04 7.22 7.08 1pafB1 TRP 208 HE1 -0.22 0.67 0.16 -0.04 10.20 10.78 1pafB1 TRP 208 HE3 0.14 -0.04 -0.04 -0.04 7.59 7.61 1pafB1 TRP 208 HZ2 -0.05 0.12 -0.51 -0.04 7.44 6.96 1pafB1 TRP 208 HZ3 0.16 0.00 0.03 -0.04 7.13 7.28 1pafB1 TRP 208 HH2 0.03 0.03 -0.10 -0.04 7.19 7.11 1pafB1 GLY 209 H 0.20 0.15 -0.24 -0.55 8.43 7.99 1pafB1 GLY 209 HA2 -0.27 0.10 0.46 -0.51 4.01 3.79 1pafB1 GLY 209 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 1pafB1 LYS 210 H 0.04 0.12 -0.17 -0.55 8.42 7.85 1pafB1 LYS 210 HA -0.03 0.03 0.30 -0.75 4.32 3.87 1pafB1 LYS 210 HB2 0.03 -0.04 0.17 -0.04 1.87 1.98 1pafB1 LYS 210 HB3 0.02 0.13 0.18 -0.04 1.79 2.08 1pafB1 LYS 210 HG2 -0.02 0.01 0.00 -0.04 1.46 1.42 1pafB1 LYS 210 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1pafB1 LYS 210 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 1pafB1 LYS 210 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1pafB1 LYS 210 HE2 0.02 -0.02 0.04 -0.04 2.99 2.98 1pafB1 LYS 210 HE3 0.03 0.01 0.08 -0.04 2.99 3.07 1pafB1 ILE 211 H 0.03 0.58 -0.11 -0.55 8.25 8.21 1pafB1 ILE 211 HA -0.02 -0.02 0.24 -0.75 4.18 3.63 1pafB1 ILE 211 HB 0.13 0.10 0.09 -0.04 1.89 2.17 1pafB1 ILE 211 HG12 0.02 -0.06 -0.05 -0.04 1.49 1.36 1pafB1 ILE 211 HG13 0.07 0.06 0.01 -0.04 1.21 1.31 1pafB1 ILE 211 HG23 0.10 -0.00 -0.16 -0.04 0.93 0.83 1pafB1 ILE 211 HD13 0.24 -0.01 -0.14 -0.04 0.88 0.93 1pafB1 SER 212 H -0.18 0.40 -0.26 -0.55 8.46 7.87 1pafB1 SER 212 HA -0.12 0.02 0.29 -0.75 4.49 3.92 1pafB1 SER 212 HB2 -0.39 0.17 0.22 -0.04 3.95 3.91 1pafB1 SER 212 HB3 -0.35 0.11 0.08 -0.04 3.93 3.72 1pafB1 THR 213 H -0.12 0.44 -0.15 -0.55 8.28 7.91 1pafB1 THR 213 HA -0.06 0.05 0.41 -0.75 4.39 4.04 1pafB1 THR 213 HB -0.06 0.04 0.10 -0.04 4.32 4.36 1pafB1 THR 213 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.08 1pafB1 ALA 214 H -0.04 0.50 -0.13 -0.55 8.40 8.19 1pafB1 ALA 214 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 1pafB1 ALA 214 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 1pafB1 ILE 215 H -0.00 0.63 -0.07 -0.55 8.25 8.26 1pafB1 ILE 215 HA 0.01 -0.06 0.24 -0.75 4.18 3.61 1pafB1 ILE 215 HB 0.05 0.10 0.02 -0.04 1.89 2.02 1pafB1 ILE 215 HG12 0.00 0.25 0.03 -0.04 1.49 1.73 1pafB1 ILE 215 HG13 0.03 0.00 -0.13 -0.04 1.21 1.08 1pafB1 ILE 215 HG23 0.15 -0.02 -0.17 -0.04 0.93 0.84 1pafB1 ILE 215 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.71 1pafB1 HIS 216 H 0.09 0.52 -0.15 -0.55 8.41 8.33 1pafB1 HIS 216 HA 0.00 -0.05 0.33 -0.75 4.63 4.15 1pafB1 HIS 216 HB2 -0.09 0.04 0.07 -0.04 3.26 3.24 1pafB1 HIS 216 HB3 -0.08 0.06 0.10 -0.04 3.20 3.23 1pafB1 HIS 216 HD2 -0.07 -0.04 -0.27 -0.04 6.97 6.54 1pafB1 HIS 216 HE1 -0.10 0.10 -0.58 -0.04 7.75 7.12 1pafB1 ASP 217 H 0.06 0.60 -0.12 -0.55 8.40 8.40 1pafB1 ASP 217 HA -0.06 0.13 0.84 -0.75 4.63 4.78 1pafB1 ASP 217 HB2 0.02 0.02 0.05 -0.04 2.71 2.75 1pafB1 ASP 217 HB3 0.01 -0.11 0.15 -0.04 2.70 2.71 1pafB1 ALA 218 H 0.07 0.36 -0.28 -0.55 8.40 8.00 1pafB1 ALA 218 HA 0.01 0.07 0.58 -0.75 4.34 4.24 1pafB1 ALA 218 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.25 1pafB1 LYS 219 H 0.02 0.40 0.27 -0.55 8.42 8.56 1pafB1 LYS 219 HA 0.06 0.16 0.98 -0.75 4.32 4.75 1pafB1 LYS 219 HB2 0.01 0.05 0.18 -0.04 1.87 2.07 1pafB1 LYS 219 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 1pafB1 LYS 219 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 1pafB1 LYS 219 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1pafB1 LYS 219 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 1pafB1 LYS 219 HD3 -0.00 0.21 -0.25 -0.04 1.68 1.60 1pafB1 LYS 219 HE2 -0.01 0.04 0.04 -0.04 2.99 3.02 1pafB1 LYS 219 HE3 -0.00 -0.00 0.06 -0.04 2.99 3.00 1pafB1 ASN 220 H 0.08 0.18 0.15 -0.55 8.53 8.40 1pafB1 ASN 220 HA 0.11 0.03 0.31 -0.75 4.76 4.46 1pafB1 ASN 220 HB2 0.02 0.10 -0.13 -0.04 2.88 2.83 1pafB1 ASN 220 HB3 0.02 -0.00 0.24 -0.04 2.79 3.01 1pafB1 ASN 220 HD21 0.01 -0.00 0.03 -0.04 7.03 7.03 1pafB1 ASN 220 HD22 0.01 0.00 0.05 -0.04 7.74 7.77 1pafB1 GLY 221 H 0.13 0.15 -0.58 -0.55 8.43 7.57 1pafB1 GLY 221 HA2 -0.61 0.02 0.21 -0.51 4.01 3.12 1pafB1 GLY 221 HA3 -0.21 0.08 0.75 -0.51 4.01 4.12 1pafB1 VAL 222 H -0.04 0.66 -0.17 -0.55 8.24 8.14 1pafB1 VAL 222 HA -0.07 0.05 0.67 -0.75 4.13 4.02 1pafB1 VAL 222 HB -0.02 0.01 0.12 -0.04 2.12 2.18 1pafB1 VAL 222 HG13 -0.03 0.02 -0.00 -0.04 0.97 0.92 1pafB1 VAL 222 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.84 1pafB1 LEU 223 H -0.07 0.54 0.25 -0.55 8.37 8.54 1pafB1 LEU 223 HA -0.05 0.15 0.46 -0.75 4.35 4.15 1pafB1 LEU 223 HB2 -0.08 0.12 -0.10 -0.04 1.64 1.54 1pafB1 LEU 223 HB3 -0.06 0.17 -0.17 -0.04 1.64 1.54 1pafB1 LEU 223 HG -0.06 -0.01 -0.13 -0.04 1.64 1.40 1pafB1 LEU 223 HD13 -0.09 0.00 -0.35 -0.04 0.93 0.45 1pafB1 LEU 223 HD23 -0.11 -0.03 -0.32 -0.04 0.89 0.39 1pafB1 PRO 224 HA -0.02 0.03 0.22 -0.51 4.44 4.17 1pafB1 PRO 224 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 1pafB1 PRO 224 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 1pafB1 PRO 224 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 1pafB1 PRO 224 HG3 -0.01 0.21 -0.16 -0.04 2.03 2.04 1pafB1 PRO 224 HD2 -0.03 0.05 0.14 -0.04 3.68 3.80 1pafB1 PRO 224 HD3 -0.02 0.27 0.20 -0.04 3.65 4.06 1pafB1 LYS 225 H -0.03 0.30 -0.13 -0.55 8.42 8.01 1pafB1 LYS 225 HA -0.03 0.11 0.57 -0.75 4.32 4.22 1pafB1 LYS 225 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.88 1pafB1 LYS 225 HB3 -0.02 0.00 -0.05 -0.04 1.79 1.68 1pafB1 LYS 225 HG2 -0.03 -0.08 -0.06 -0.04 1.46 1.25 1pafB1 LYS 225 HG3 -0.03 0.14 -0.20 -0.04 1.46 1.33 1pafB1 LYS 225 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1pafB1 LYS 225 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1pafB1 LYS 225 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1pafB1 LYS 225 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1pafB1 PRO 226 HA -0.07 0.22 0.62 -0.51 4.44 4.69 1pafB1 PRO 226 HB2 -0.06 -0.02 -0.14 -0.04 2.28 2.02 1pafB1 PRO 226 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.95 1pafB1 PRO 226 HG2 -0.03 0.01 0.01 -0.04 2.03 1.97 1pafB1 PRO 226 HG3 -0.03 0.01 0.02 -0.04 2.03 2.00 1pafB1 PRO 226 HD2 -0.03 0.08 0.22 -0.04 3.68 3.91 1pafB1 PRO 226 HD3 -0.03 0.13 0.14 -0.04 3.65 3.85 1pafB1 LEU 227 H -0.12 0.58 0.33 -0.55 8.37 8.62 1pafB1 LEU 227 HA -0.08 0.12 0.77 -0.75 4.35 4.41 1pafB1 LEU 227 HB2 -0.11 0.11 -0.05 -0.04 1.64 1.55 1pafB1 LEU 227 HB3 -0.19 -0.10 0.16 -0.04 1.64 1.46 1pafB1 LEU 227 HG -0.12 -0.02 -0.15 -0.04 1.64 1.31 1pafB1 LEU 227 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.76 1pafB1 LEU 227 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.61 1pafB1 GLU 228 H -0.06 0.21 0.10 -0.55 8.60 8.30 1pafB1 GLU 228 HA -0.08 0.14 0.83 -0.75 4.29 4.43 1pafB1 GLU 228 HB2 -0.03 -0.00 0.17 -0.04 2.09 2.19 1pafB1 GLU 228 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1pafB1 GLU 228 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.14 1pafB1 GLU 228 HG3 -0.05 -0.05 -0.38 -0.04 2.34 1.82 1pafB1 LEU 229 H -0.07 0.81 0.40 -0.55 8.37 8.96 1pafB1 LEU 229 HA 0.01 0.11 0.68 -0.75 4.35 4.40 1pafB1 LEU 229 HB2 -0.36 0.12 -0.02 -0.04 1.64 1.34 1pafB1 LEU 229 HB3 0.10 0.02 -0.01 -0.04 1.64 1.71 1pafB1 LEU 229 HG -0.07 -0.01 -0.07 -0.04 1.64 1.46 1pafB1 LEU 229 HD13 -0.06 -0.01 -0.27 -0.04 0.93 0.54 1pafB1 LEU 229 HD23 -0.49 0.00 -0.15 -0.04 0.89 0.21 1pafB1 VAL 230 H 0.17 0.21 0.14 -0.55 8.24 8.21 1pafB1 VAL 230 HA 0.12 0.22 0.69 -0.75 4.13 4.41 1pafB1 VAL 230 HB 0.03 -0.04 -0.11 -0.04 2.12 1.97 1pafB1 VAL 230 HG13 0.01 0.06 -0.21 -0.04 0.97 0.79 1pafB1 VAL 230 HG23 0.04 0.00 -0.21 -0.04 0.95 0.74 1pafB1 ASP 231 H 0.03 0.64 0.11 -0.55 8.40 8.62 1pafB1 ASP 231 HA -0.31 0.28 0.97 -0.75 4.63 4.82 1pafB1 ASP 231 HB2 -0.40 -0.10 0.18 -0.04 2.71 2.35 1pafB1 ASP 231 HB3 -0.45 0.11 0.02 -0.04 2.70 2.34 1pafB1 ALA 232 H -0.21 0.23 0.13 -0.55 8.40 8.01 1pafB1 ALA 232 HA -0.05 -0.09 -0.00 -0.75 4.34 3.44 1pafB1 ALA 232 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 1pafB1 SER 233 H -0.07 0.01 -0.24 -0.55 8.46 7.62 1pafB1 SER 233 HA -0.02 0.22 0.82 -0.75 4.49 4.76 1pafB1 SER 233 HB2 -0.02 0.08 0.10 -0.04 3.95 4.06 1pafB1 SER 233 HB3 -0.04 0.00 0.07 -0.04 3.93 3.92 1pafB1 GLY 234 H -0.03 0.28 -0.11 -0.55 8.43 8.03 1pafB1 GLY 234 HA2 -0.00 0.01 0.25 -0.51 4.01 3.75 1pafB1 GLY 234 HA3 -0.00 0.24 0.86 -0.51 4.01 4.59 1pafB1 ALA 235 H -0.01 -0.11 -0.07 -0.55 8.40 7.66 1pafB1 ALA 235 HA 0.02 0.28 0.94 -0.75 4.34 4.82 1pafB1 ALA 235 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1pafB1 LYS 236 H 0.04 0.10 0.16 -0.55 8.42 8.17 1pafB1 LYS 236 HA 0.08 0.20 0.51 -0.75 4.32 4.36 1pafB1 LYS 236 HB2 0.04 -0.05 0.11 -0.04 1.87 1.93 1pafB1 LYS 236 HB3 0.06 -0.01 -0.23 -0.04 1.79 1.56 1pafB1 LYS 236 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.39 1pafB1 LYS 236 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 1pafB1 LYS 236 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 1pafB1 LYS 236 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1pafB1 LYS 236 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1pafB1 LYS 236 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1pafB1 TRP 237 H 0.17 0.72 0.23 -0.55 7.97 8.55 1pafB1 TRP 237 HA -0.02 0.07 0.67 -0.75 4.62 4.59 1pafB1 TRP 237 HB2 -0.04 -0.01 -0.33 -0.04 3.23 2.81 1pafB1 TRP 237 HB3 -0.04 -0.04 -0.45 -0.04 3.23 2.65 1pafB1 TRP 237 HD1 -0.02 -0.01 -0.01 -0.04 7.22 7.14 1pafB1 TRP 237 HE1 -0.02 0.03 -0.08 -0.04 10.20 10.09 1pafB1 TRP 237 HE3 -0.09 0.07 -0.22 -0.04 7.59 7.31 1pafB1 TRP 237 HZ2 -0.02 0.15 -0.04 -0.04 7.44 7.48 1pafB1 TRP 237 HZ3 -0.14 -0.00 -0.03 -0.04 7.13 6.92 1pafB1 TRP 237 HH2 -0.05 0.04 -0.01 -0.04 7.19 7.13 1pafB1 ILE 238 H 0.07 0.20 0.12 -0.55 8.25 8.09 1pafB1 ILE 238 HA -0.16 0.32 0.93 -0.75 4.18 4.51 1pafB1 ILE 238 HB -0.01 -0.03 0.08 -0.04 1.89 1.88 1pafB1 ILE 238 HG12 -0.03 0.05 -0.13 -0.04 1.49 1.33 1pafB1 ILE 238 HG13 0.01 -0.12 -0.34 -0.04 1.21 0.71 1pafB1 ILE 238 HG23 -0.06 -0.01 -0.24 -0.04 0.93 0.58 1pafB1 ILE 238 HD13 0.00 0.01 -0.08 -0.04 0.88 0.76 1pafB1 VAL 239 H -0.28 0.72 0.35 -0.55 8.24 8.48 1pafB1 VAL 239 HA -0.18 0.09 1.06 -0.75 4.13 4.35 1pafB1 VAL 239 HB -0.25 -0.04 0.04 -0.04 2.12 1.83 1pafB1 VAL 239 HG13 -1.00 0.03 -0.35 -0.04 0.97 -0.40 1pafB1 VAL 239 HG23 -0.33 0.03 -0.05 -0.04 0.95 0.56 1pafB1 LEU 240 H -0.09 0.08 0.21 -0.55 8.37 8.02 1pafB1 LEU 240 HA -0.08 0.23 0.96 -0.75 4.35 4.71 1pafB1 LEU 240 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.57 1pafB1 LEU 240 HB3 -0.05 0.06 0.03 -0.04 1.64 1.65 1pafB1 LEU 240 HG -0.06 -0.08 -0.25 -0.04 1.64 1.22 1pafB1 LEU 240 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 1pafB1 LEU 240 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 1pafB1 ARG 241 H -0.08 -0.05 0.17 -0.55 8.46 7.95 1pafB1 ARG 241 HA -0.10 0.40 1.12 -0.75 4.34 5.01 1pafB1 ARG 241 HB2 -0.05 -0.09 0.10 -0.04 1.90 1.82 1pafB1 ARG 241 HB3 -0.07 -0.15 0.03 -0.04 1.80 1.57 1pafB1 ARG 241 HG2 -0.05 0.03 0.01 -0.04 1.67 1.62 1pafB1 ARG 241 HG3 -0.06 0.17 -0.02 -0.04 1.67 1.72 1pafB1 ARG 241 HD2 -0.04 -0.01 -0.21 -0.04 3.22 2.93 1pafB1 ARG 241 HD3 -0.03 -0.09 0.02 -0.04 3.22 3.07 1pafB1 VAL 242 H -0.20 0.58 0.29 -0.55 8.24 8.37 1pafB1 VAL 242 HA -0.13 0.08 0.22 -0.75 4.13 3.55 1pafB1 VAL 242 HB -0.24 0.07 0.03 -0.04 2.12 1.94 1pafB1 VAL 242 HG13 -0.60 0.05 -0.04 -0.04 0.97 0.34 1pafB1 VAL 242 HG23 -0.47 0.02 0.05 -0.04 0.95 0.50 1pafB1 ASP 243 H -0.10 0.10 -0.06 -0.55 8.40 7.79 1pafB1 ASP 243 HA -0.02 0.12 0.29 -0.75 4.63 4.26 1pafB1 ASP 243 HB2 -0.04 -0.07 0.09 -0.04 2.71 2.65 1pafB1 ASP 243 HB3 -0.00 0.04 -0.07 -0.04 2.70 2.63 1pafB1 GLU 244 H -0.03 0.05 -0.42 -0.55 8.60 7.66 1pafB1 GLU 244 HA 0.07 0.09 0.46 -0.75 4.29 4.16 1pafB1 GLU 244 HB2 -0.05 0.13 0.11 -0.04 2.09 2.23 1pafB1 GLU 244 HB3 0.02 0.01 -0.14 -0.04 1.99 1.84 1pafB1 GLU 244 HG2 0.11 0.04 0.06 -0.04 2.34 2.51 1pafB1 GLU 244 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1pafB1 ILE 245 H -0.01 0.39 -0.11 -0.55 8.25 7.97 1pafB1 ILE 245 HA 0.16 0.11 0.78 -0.75 4.18 4.47 1pafB1 ILE 245 HB -0.20 -0.06 -0.09 -0.04 1.89 1.49 1pafB1 ILE 245 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.35 1pafB1 ILE 245 HG13 0.08 0.02 -0.11 -0.04 1.21 1.15 1pafB1 ILE 245 HG23 -0.06 0.05 0.01 -0.04 0.93 0.89 1pafB1 ILE 245 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.70 1pafB1 LYS 246 H 0.04 0.43 0.02 -0.55 8.42 8.36 1pafB1 LYS 246 HA 0.09 0.01 0.22 -0.75 4.32 3.88 1pafB1 LYS 246 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 1pafB1 LYS 246 HB3 0.04 0.04 0.08 -0.04 1.79 1.91 1pafB1 LYS 246 HG2 0.07 -0.01 -0.25 -0.04 1.46 1.22 1pafB1 LYS 246 HG3 0.07 0.05 -0.01 -0.04 1.46 1.53 1pafB1 LYS 246 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 1pafB1 LYS 246 HD3 0.04 -0.09 -0.05 -0.04 1.68 1.55 1pafB1 LYS 246 HE2 0.06 -0.06 -0.07 -0.04 2.99 2.88 1pafB1 LYS 246 HE3 0.07 0.13 -0.05 -0.04 2.99 3.10 1pafB1 PRO 247 HA 0.09 0.09 0.48 -0.51 4.44 4.60 1pafB1 PRO 247 HB2 0.10 -0.04 -0.03 -0.04 2.28 2.27 1pafB1 PRO 247 HB3 0.08 -0.00 0.07 -0.04 2.02 2.12 1pafB1 PRO 247 HG2 0.15 0.05 -0.16 -0.04 2.03 2.03 1pafB1 PRO 247 HG3 0.09 0.02 -0.02 -0.04 2.03 2.08 1pafB1 PRO 247 HD2 0.08 0.06 -0.30 -0.04 3.68 3.49 1pafB1 PRO 247 HD3 0.07 0.09 0.03 -0.04 3.65 3.80 1pafB1 ASP 248 H 0.19 0.62 -0.16 -0.55 8.40 8.50 1pafB1 ASP 248 HA 0.22 0.11 1.07 -0.75 4.63 5.28 1pafB1 ASP 248 HB2 0.26 0.12 0.06 -0.04 2.71 3.11 1pafB1 ASP 248 HB3 0.24 -0.19 0.15 -0.04 2.70 2.86 1pafB1 VAL 249 H 0.18 0.62 -0.13 -0.55 8.24 8.37 1pafB1 VAL 249 HA 0.32 0.07 0.95 -0.75 4.13 4.71 1pafB1 VAL 249 HB 0.15 0.11 0.10 -0.04 2.12 2.44 1pafB1 VAL 249 HG13 0.18 -0.00 -0.20 -0.04 0.97 0.91 1pafB1 VAL 249 HG23 0.27 -0.00 -0.16 -0.04 0.95 1.02 1pafB1 ALA 250 H 0.07 0.51 0.52 -0.55 8.40 8.96 1pafB1 ALA 250 HA 0.06 0.12 0.76 -0.75 4.34 4.53 1pafB1 ALA 250 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.30 1pafB1 LEU 251 H 0.04 0.39 0.30 -0.55 8.37 8.55 1pafB1 LEU 251 HA 0.09 0.31 0.94 -0.75 4.35 4.94 1pafB1 LEU 251 HB2 0.11 -0.15 -0.06 -0.04 1.64 1.50 1pafB1 LEU 251 HB3 0.18 0.07 -0.18 -0.04 1.64 1.67 1pafB1 LEU 251 HG -0.01 0.06 -0.36 -0.04 1.64 1.29 1pafB1 LEU 251 HD13 -0.01 -0.04 -0.27 -0.04 0.93 0.57 1pafB1 LEU 251 HD23 0.03 0.03 -0.14 -0.04 0.89 0.78 1pafB1 LEU 252 H 0.10 0.67 0.27 -0.55 8.37 8.87 1pafB1 LEU 252 HA -0.03 0.04 0.71 -0.75 4.35 4.31 1pafB1 LEU 252 HB2 0.00 0.02 0.08 -0.04 1.64 1.69 1pafB1 LEU 252 HB3 -0.11 0.06 0.07 -0.04 1.64 1.62 1pafB1 LEU 252 HG 0.05 0.04 -0.19 -0.04 1.64 1.50 1pafB1 LEU 252 HD13 0.03 0.02 -0.11 -0.04 0.93 0.82 1pafB1 LEU 252 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1pafB1 ASN 253 H -0.86 0.07 0.16 -0.55 8.53 7.35 1pafB1 ASN 253 HA -0.24 0.15 0.65 -0.75 4.76 4.57 1pafB1 ASN 253 HB2 -2.63 -0.01 0.08 -0.04 2.88 0.28 1pafB1 ASN 253 HB3 -0.80 -0.03 0.05 -0.04 2.79 1.98 1pafB1 ASN 253 HD21 -0.01 -0.10 0.07 -0.04 7.03 6.95 1pafB1 ASN 253 HD22 0.00 0.21 0.32 -0.04 7.74 8.23 1pafB1 TYR 254 H 0.01 0.26 0.17 -0.55 8.29 8.18 1pafB1 TYR 254 HA -0.10 0.12 0.34 -0.75 4.56 4.17 1pafB1 TYR 254 HB2 -0.05 0.28 -0.17 -0.04 3.06 3.08 1pafB1 TYR 254 HB3 -0.08 -0.12 0.10 -0.04 2.98 2.84 1pafB1 TYR 254 HD2 -0.07 0.14 -0.11 -0.04 7.15 7.07 1pafB1 TYR 254 HE2 -0.06 -0.04 -0.08 -0.04 6.85 6.64 1pafB1 VAL 255 H -0.73 0.27 0.13 -0.55 8.24 7.36 1pafB1 VAL 255 HA -0.47 0.09 0.94 -0.75 4.13 3.94 1pafB1 VAL 255 HB -0.63 0.03 -0.02 -0.04 2.12 1.47 1pafB1 VAL 255 HG13 -0.46 0.02 -0.18 -0.04 0.97 0.31 1pafB1 VAL 255 HG23 -0.29 0.07 -0.44 -0.04 0.95 0.25 1pafB1 GLY 256 H -0.37 0.07 0.06 -0.55 8.43 7.65 1pafB1 GLY 256 HA2 -0.30 0.00 0.28 -0.51 4.01 3.49 1pafB1 GLY 256 HA3 -0.15 -0.04 0.32 -0.51 4.01 3.63 1pafB1 GLY 257 H -0.03 0.09 0.20 -0.55 8.43 8.13 1pafB1 GLY 257 HA2 0.04 -0.07 0.31 -0.51 4.01 3.78 1pafB1 GLY 257 HA3 0.14 0.26 0.96 -0.51 4.01 4.86 1pafB1 SER 258 H 0.04 0.15 0.19 -0.55 8.46 8.29 1pafB1 SER 258 HA 0.01 0.20 0.95 -0.75 4.49 4.89 1pafB1 SER 258 HB2 -0.05 0.01 0.06 -0.04 3.95 3.93 1pafB1 SER 258 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 1pafB1 CYS 259 H -0.14 0.22 0.23 -0.55 8.50 8.26 1pafB1 CYS 259 HA -0.32 0.32 1.19 -0.75 4.58 5.02 1pafB1 CYS 259 HB2 -0.33 0.00 0.15 -0.04 2.97 2.75 1pafB1 CYS 259 HB3 -0.88 0.16 -0.12 -0.04 2.97 2.09 1pafB1 GLN 260 H -0.40 0.32 0.20 -0.55 8.47 8.04 1pafB1 GLN 260 HA -0.24 -0.05 0.49 -0.75 4.36 3.81 1pafB1 GLN 260 HB2 -0.33 0.11 0.23 -0.04 2.15 2.11 1pafB1 GLN 260 HB3 -1.25 0.01 0.19 -0.04 2.02 0.93 1pafB1 GLN 260 HG2 -0.12 -0.01 0.09 -0.04 2.40 2.32 1pafB1 GLN 260 HG3 -0.03 -0.09 0.08 -0.04 2.39 2.31 1pafB1 GLN 260 HE21 0.10 0.27 -0.05 -0.04 6.97 7.24 1pafB1 GLN 260 HE22 0.16 -0.09 -0.04 -0.04 7.69 7.68 1pafB1 THR 261 H -0.17 0.10 0.30 -0.55 8.28 7.97 1pafB1 THR 261 HA -0.14 0.21 0.45 -0.75 4.39 4.16 1pafB1 THR 261 HB -0.08 -0.11 0.19 -0.04 4.32 4.28 1pafB1 THR 261 HG23 -0.04 0.00 -0.15 -0.04 1.22 0.99 1pafB1 THR 262 H -0.11 0.02 -0.10 -0.55 8.28 7.54 1pafB1 THR 262 HA 0.01 0.15 0.06 -0.75 4.39 3.85 1pafB1 THR 262 HB 0.01 0.04 -0.00 -0.04 4.32 4.32 1pafB1 THR 262 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.13