============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 3 1.000 -15.244 68.519 14.337 -99.200 -91.000 PHE 7 1.000 -12.139 60.541 25.675 -99.200 -91.000 TYR 13 0.840 -12.746 56.958 21.825 -99.200 -91.000 HIS 30 0.900 -9.847 52.577 -6.338 -99.200 -91.000 HIS 43 0.900 -5.251 72.818 0.979 -99.200 -91.000 TYR 49 0.840 -7.986 76.491 16.014 -99.200 -91.000 PHE 50 1.000 -9.878 68.614 14.392 -99.200 -91.000 TYR 60 0.840 -24.015 58.352 28.906 -99.200 -91.000 PHE 64 1.000 -13.560 64.745 36.742 -99.200 -91.000 HIS 66 0.900 -14.361 73.688 33.436 -99.200 -91.000 TYR 77 0.840 1.963 66.287 13.643 -99.200 -91.000 PHE 81 1.000 -2.275 71.802 27.970 -99.200 -91.000 PHE 89 1.000 -3.488 77.183 21.817 -99.200 -91.000 TYR 90 0.840 -1.616 76.647 29.889 -99.200 -91.000 PHE 92 1.000 2.542 70.512 23.170 -99.200 -91.000 PHE 95 1.000 1.815 72.060 16.398 -99.200 -91.000 HIS 97 0.900 1.947 76.231 12.680 -99.200 -91.000 TYR 114 0.840 3.431 60.864 19.989 -99.200 -91.000 HIS 133 0.900 -7.864 56.722 38.677 -99.200 -91.000 TYR 139 0.840 -10.543 67.902 33.322 -99.200 -91.000 PHE 145 1.000 1.574 73.356 32.001 -99.200 -91.000 PHE 161 1.000 -7.172 63.802 27.976 -99.200 -91.000 PHE 171 1.000 -2.417 55.236 12.656 -99.200 -91.000 PHE 178 1.000 -9.103 55.062 25.385 -99.200 -91.000 TYR 189 0.840 -4.540 51.682 24.278 -99.200 -91.000 TRP 202 1.040 -1.482 59.272 9.882 -99.200 -91.000 TRP6 202 1.020 -1.587 61.628 9.914 -99.200 -91.000 TYR 212 0.840 -5.743 48.218 -1.423 -99.200 -91.000 PHE 225 1.000 -2.214 48.340 7.035 -99.200 -91.000 HIS 242 0.900 -3.875 66.772 -4.849 -99.200 -91.000 TRP 260 1.040 6.404 45.073 -1.113 -99.200 -91.000 TRP6 260 1.020 7.551 44.663 0.890 -99.200 -91.000 PHE 268 1.000 13.047 44.448 0.885 -99.200 -91.000 PHE 275 1.000 33.481 35.856 0.154 -99.200 -91.000 TYR 277 0.840 27.667 44.656 4.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4pA1 ARG 1 HA -0.19 -0.08 0.22 -0.75 4.34 3.53 1r4pA1 ARG 1 HB2 -0.07 0.01 0.05 -0.04 1.90 1.84 1r4pA1 ARG 1 HB3 -0.64 0.02 -0.09 -0.04 1.80 1.06 1r4pA1 ARG 1 HG2 -0.25 -0.03 0.06 -0.04 1.67 1.41 1r4pA1 ARG 1 HG3 -0.12 -0.02 0.05 -0.04 1.67 1.55 1r4pA1 ARG 1 HD2 -0.09 0.01 -0.03 -0.04 3.22 3.07 1r4pA1 ARG 1 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 1r4pA1 GLU 2 H -0.35 0.19 0.17 -0.55 8.60 8.07 1r4pA1 GLU 2 HA 0.01 0.19 1.00 -0.75 4.29 4.73 1r4pA1 GLU 2 HB2 -0.09 -0.04 -0.02 -0.04 2.09 1.89 1r4pA1 GLU 2 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.93 1r4pA1 GLU 2 HG2 -0.03 0.10 -0.34 -0.04 2.34 2.03 1r4pA1 GLU 2 HG3 -0.09 -0.02 -0.06 -0.04 2.34 2.14 1r4pA1 PHE 3 H 0.21 0.68 0.36 -0.55 8.34 9.03 1r4pA1 PHE 3 HA -0.00 0.16 0.87 -0.75 4.62 4.90 1r4pA1 PHE 3 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.11 1r4pA1 PHE 3 HB3 -0.03 0.04 0.04 -0.04 3.06 3.07 1r4pA1 PHE 3 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.06 1r4pA1 PHE 3 HE2 -0.34 0.03 -0.10 -0.04 7.38 6.92 1r4pA1 PHE 3 HZ -0.23 0.04 -0.08 -0.04 7.32 7.00 1r4pA1 THR 4 H 0.17 0.22 0.19 -0.55 8.28 8.32 1r4pA1 THR 4 HA 0.13 0.21 1.10 -0.75 4.39 5.08 1r4pA1 THR 4 HB 0.08 -0.02 0.09 -0.04 4.32 4.42 1r4pA1 THR 4 HG23 0.09 -0.01 -0.27 -0.04 1.22 0.99 1r4pA1 ILE 5 H 0.15 0.66 0.19 -0.55 8.25 8.69 1r4pA1 ILE 5 HA -0.02 0.19 0.85 -0.75 4.18 4.44 1r4pA1 ILE 5 HB 0.18 -0.04 0.07 -0.04 1.89 2.06 1r4pA1 ILE 5 HG12 -0.05 0.08 -0.10 -0.04 1.49 1.39 1r4pA1 ILE 5 HG13 0.09 -0.06 -0.34 -0.04 1.21 0.86 1r4pA1 ILE 5 HG23 -0.36 0.01 -0.18 -0.04 0.93 0.37 1r4pA1 ILE 5 HD13 0.08 0.02 -0.10 -0.04 0.88 0.84 1r4pA1 ASP 6 H -0.02 0.29 -0.04 -0.55 8.40 8.08 1r4pA1 ASP 6 HA 0.17 0.16 0.65 -0.75 4.63 4.86 1r4pA1 ASP 6 HB2 0.09 0.05 -0.11 -0.04 2.71 2.70 1r4pA1 ASP 6 HB3 0.06 0.08 0.04 -0.04 2.70 2.84 1r4pA1 PHE 7 H 0.45 0.86 0.24 -0.55 8.34 9.35 1r4pA1 PHE 7 HA 0.12 0.12 0.53 -0.75 4.62 4.63 1r4pA1 PHE 7 HB2 0.07 0.03 -0.22 -0.04 3.15 2.98 1r4pA1 PHE 7 HB3 0.03 0.00 0.06 -0.04 3.06 3.10 1r4pA1 PHE 7 HD2 0.10 0.13 0.00 -0.04 7.28 7.47 1r4pA1 PHE 7 HE2 0.05 0.00 -0.07 -0.04 7.38 7.32 1r4pA1 PHE 7 HZ 0.23 0.02 -0.17 -0.04 7.32 7.36 1r4pA1 SER 8 H 0.10 -0.04 -0.47 -0.55 8.46 7.51 1r4pA1 SER 8 HA -0.08 0.18 0.41 -0.75 4.49 4.25 1r4pA1 SER 8 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.93 1r4pA1 SER 8 HB3 -0.85 0.05 0.04 -0.04 3.93 3.13 1r4pA1 THR 9 H -0.01 0.08 -0.06 -0.55 8.28 7.74 1r4pA1 THR 9 HA -0.07 0.46 0.85 -0.75 4.39 4.87 1r4pA1 THR 9 HB -0.02 -0.03 0.17 -0.04 4.32 4.39 1r4pA1 THR 9 HG23 -0.21 0.03 -0.21 -0.04 1.22 0.79 1r4pA1 GLN 10 H -0.02 0.21 0.12 -0.55 8.47 8.23 1r4pA1 GLN 10 HA 0.06 0.16 0.46 -0.75 4.36 4.28 1r4pA1 GLN 10 HB2 0.00 -0.07 0.10 -0.04 2.15 2.15 1r4pA1 GLN 10 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 1r4pA1 GLN 10 HG2 -0.08 0.27 0.02 -0.04 2.40 2.56 1r4pA1 GLN 10 HG3 -0.05 -0.07 -0.01 -0.04 2.39 2.21 1r4pA1 GLN 10 HE21 -0.03 0.00 0.04 -0.04 6.97 6.94 1r4pA1 GLN 10 HE22 -0.04 -0.08 0.05 -0.04 7.69 7.58 1r4pA1 GLN 11 H 0.03 0.07 -0.11 -0.55 8.47 7.92 1r4pA1 GLN 11 HA 0.02 0.12 0.48 -0.75 4.36 4.23 1r4pA1 GLN 11 HB2 0.03 0.04 0.09 -0.04 2.15 2.26 1r4pA1 GLN 11 HB3 0.05 -0.06 0.06 -0.04 2.02 2.03 1r4pA1 GLN 11 HG2 0.02 0.03 0.01 -0.04 2.40 2.41 1r4pA1 GLN 11 HG3 0.03 0.04 -0.02 -0.04 2.39 2.40 1r4pA1 GLN 11 HE21 0.03 0.03 -0.12 -0.04 6.97 6.86 1r4pA1 GLN 11 HE22 0.01 0.02 -0.08 -0.04 7.69 7.60 1r4pA1 SER 12 H 0.06 0.01 -0.26 -0.55 8.46 7.73 1r4pA1 SER 12 HA 0.05 0.08 0.31 -0.75 4.49 4.18 1r4pA1 SER 12 HB2 0.10 0.01 0.05 -0.04 3.95 4.07 1r4pA1 SER 12 HB3 0.14 -0.03 0.07 -0.04 3.93 4.07 1r4pA1 TYR 13 H 0.12 0.40 -0.24 -0.55 8.29 8.02 1r4pA1 TYR 13 HA -0.20 0.04 0.41 -0.75 4.56 4.05 1r4pA1 TYR 13 HB2 -0.14 0.02 0.10 -0.04 3.06 3.01 1r4pA1 TYR 13 HB3 -0.07 0.02 0.22 -0.04 2.98 3.11 1r4pA1 TYR 13 HD2 -0.40 -0.04 -0.08 -0.04 7.15 6.60 1r4pA1 TYR 13 HE2 -0.05 0.11 0.01 -0.04 6.85 6.88 1r4pA1 VAL 14 H 0.02 0.66 0.04 -0.55 8.24 8.40 1r4pA1 VAL 14 HA -0.31 0.04 0.37 -0.75 4.13 3.47 1r4pA1 VAL 14 HB -0.03 0.02 0.15 -0.04 2.12 2.22 1r4pA1 VAL 14 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.77 1r4pA1 VAL 14 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 1r4pA1 SER 15 H -0.05 0.62 -0.14 -0.55 8.46 8.35 1r4pA1 SER 15 HA -0.06 -0.00 0.40 -0.75 4.49 4.08 1r4pA1 SER 15 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 1r4pA1 SER 15 HB3 -0.01 0.07 0.13 -0.04 3.93 4.08 1r4pA1 SER 16 H -0.09 0.55 -0.20 -0.55 8.46 8.17 1r4pA1 SER 16 HA -0.05 -0.01 0.51 -0.75 4.49 4.19 1r4pA1 SER 16 HB2 -0.18 0.18 0.28 -0.04 3.95 4.19 1r4pA1 SER 16 HB3 -0.07 0.13 0.28 -0.04 3.93 4.23 1r4pA1 LEU 17 H -0.29 0.54 -0.04 -0.55 8.37 8.03 1r4pA1 LEU 17 HA -0.22 0.01 0.40 -0.75 4.35 3.79 1r4pA1 LEU 17 HB2 -0.29 0.06 0.12 -0.04 1.64 1.49 1r4pA1 LEU 17 HB3 -0.22 0.01 -0.05 -0.04 1.64 1.34 1r4pA1 LEU 17 HG -0.76 0.15 0.02 -0.04 1.64 1.00 1r4pA1 LEU 17 HD13 -0.44 0.01 -0.17 -0.04 0.93 0.28 1r4pA1 LEU 17 HD23 -0.20 0.00 -0.07 -0.04 0.89 0.59 1r4pA1 ASN 18 H -0.15 0.69 -0.06 -0.55 8.53 8.46 1r4pA1 ASN 18 HA -0.12 0.03 0.37 -0.75 4.76 4.29 1r4pA1 ASN 18 HB2 -0.08 0.06 0.15 -0.04 2.88 2.97 1r4pA1 ASN 18 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.67 1r4pA1 ASN 18 HD21 -0.05 -0.06 -0.04 -0.04 7.03 6.83 1r4pA1 ASN 18 HD22 -0.05 -0.05 -0.04 -0.04 7.74 7.56 1r4pA1 SER 19 H -0.11 0.58 -0.18 -0.55 8.46 8.20 1r4pA1 SER 19 HA -0.07 -0.00 0.44 -0.75 4.49 4.10 1r4pA1 SER 19 HB2 -0.05 0.15 0.18 -0.04 3.95 4.19 1r4pA1 SER 19 HB3 0.03 -0.06 -0.02 -0.04 3.93 3.84 1r4pA1 ILE 20 H -0.28 0.46 -0.19 -0.55 8.25 7.69 1r4pA1 ILE 20 HA -1.30 0.01 0.44 -0.75 4.18 2.58 1r4pA1 ILE 20 HB -0.38 0.15 0.16 -0.04 1.89 1.78 1r4pA1 ILE 20 HG12 -1.33 -0.06 -0.05 -0.04 1.49 0.01 1r4pA1 ILE 20 HG13 -0.42 0.11 0.06 -0.04 1.21 0.91 1r4pA1 ILE 20 HG23 -0.78 -0.02 -0.22 -0.04 0.93 -0.13 1r4pA1 ILE 20 HD13 -0.09 -0.04 -0.17 -0.04 0.88 0.54 1r4pA1 ARG 21 H -0.24 0.62 -0.09 -0.55 8.46 8.19 1r4pA1 ARG 21 HA -0.18 -0.01 0.23 -0.75 4.34 3.63 1r4pA1 ARG 21 HB2 -0.12 0.10 0.13 -0.04 1.90 1.97 1r4pA1 ARG 21 HB3 -0.10 -0.03 -0.10 -0.04 1.80 1.53 1r4pA1 ARG 21 HG2 -0.12 -0.04 -0.06 -0.04 1.67 1.41 1r4pA1 ARG 21 HG3 -0.16 0.21 0.02 -0.04 1.67 1.70 1r4pA1 ARG 21 HD2 -0.10 -0.07 -0.07 -0.04 3.22 2.94 1r4pA1 ARG 21 HD3 -0.08 0.02 -0.11 -0.04 3.22 3.02 1r4pA1 THR 22 H -0.13 0.55 -0.17 -0.55 8.28 7.98 1r4pA1 THR 22 HA -0.06 0.05 0.32 -0.75 4.39 3.94 1r4pA1 THR 22 HB -0.05 0.00 0.10 -0.04 4.32 4.32 1r4pA1 THR 22 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.11 1r4pA1 GLU 23 H -0.14 0.37 -0.34 -0.55 8.60 7.95 1r4pA1 GLU 23 HA -0.01 0.02 0.47 -0.75 4.29 4.02 1r4pA1 GLU 23 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 1r4pA1 GLU 23 HB3 0.15 -0.08 0.03 -0.04 1.99 2.05 1r4pA1 GLU 23 HG2 0.09 0.24 0.11 -0.04 2.34 2.73 1r4pA1 GLU 23 HG3 0.34 -0.09 0.03 -0.04 2.34 2.58 1r4pA1 ILE 24 H -0.18 0.47 -0.11 -0.55 8.25 7.89 1r4pA1 ILE 24 HA -0.03 0.20 0.88 -0.75 4.18 4.47 1r4pA1 ILE 24 HB -0.02 -0.05 0.09 -0.04 1.89 1.87 1r4pA1 ILE 24 HG12 -0.27 0.25 -0.10 -0.04 1.49 1.33 1r4pA1 ILE 24 HG13 -0.08 0.02 -0.38 -0.04 1.21 0.72 1r4pA1 ILE 24 HG23 -0.41 0.01 -0.10 -0.04 0.93 0.39 1r4pA1 ILE 24 HD13 -0.08 -0.03 -0.16 -0.04 0.88 0.57 1r4pA1 SER 25 H -0.06 0.51 -0.18 -0.55 8.46 8.19 1r4pA1 SER 25 HA -0.00 0.02 0.94 -0.75 4.49 4.69 1r4pA1 SER 25 HB2 -0.01 -0.11 -0.57 -0.04 3.95 3.22 1r4pA1 SER 25 HB3 -0.01 -0.05 -0.47 -0.04 3.93 3.36 1r4pA1 THR 26 H -0.01 0.62 0.22 -0.55 8.28 8.56 1r4pA1 THR 26 HA -0.02 0.27 0.99 -0.75 4.39 4.88 1r4pA1 THR 26 HB -0.01 -0.05 0.08 -0.04 4.32 4.29 1r4pA1 THR 26 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 1r4pA1 PRO 27 HA -0.02 0.09 0.35 -0.51 4.44 4.35 1r4pA1 PRO 27 HB2 -0.03 -0.02 -0.13 -0.04 2.28 2.06 1r4pA1 PRO 27 HB3 -0.03 0.04 -0.08 -0.04 2.02 1.90 1r4pA1 PRO 27 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.94 1r4pA1 PRO 27 HG3 -0.03 0.05 -0.09 -0.04 2.03 1.91 1r4pA1 PRO 27 HD2 -0.02 0.06 0.14 -0.04 3.68 3.81 1r4pA1 PRO 27 HD3 -0.03 0.27 0.16 -0.04 3.65 4.02 1r4pA1 LEU 28 H -0.01 0.70 0.36 -0.55 8.37 8.87 1r4pA1 LEU 28 HA 0.01 0.05 0.57 -0.75 4.35 4.23 1r4pA1 LEU 28 HB2 0.02 0.13 0.17 -0.04 1.64 1.91 1r4pA1 LEU 28 HB3 0.07 -0.16 -0.08 -0.04 1.64 1.43 1r4pA1 LEU 28 HG 0.00 0.06 -0.10 -0.04 1.64 1.56 1r4pA1 LEU 28 HD13 0.03 0.01 -0.21 -0.04 0.93 0.71 1r4pA1 LEU 28 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1r4pA1 GLU 29 H 0.00 0.16 0.16 -0.55 8.60 8.38 1r4pA1 GLU 29 HA -0.10 0.09 0.23 -0.75 4.29 3.76 1r4pA1 GLU 29 HB2 -0.07 0.03 0.14 -0.04 2.09 2.15 1r4pA1 GLU 29 HB3 -0.09 -0.02 0.15 -0.04 1.99 1.99 1r4pA1 GLU 29 HG2 -0.17 -0.02 0.00 -0.04 2.34 2.11 1r4pA1 GLU 29 HG3 -0.66 0.01 -0.16 -0.04 2.34 1.48 1r4pA1 HIS 30 H 0.10 0.08 -0.24 -0.55 8.41 7.82 1r4pA1 HIS 30 HA 0.04 0.21 0.67 -0.75 4.63 4.79 1r4pA1 HIS 30 HB2 0.10 0.15 0.04 -0.04 3.26 3.51 1r4pA1 HIS 30 HB3 0.07 -0.12 0.10 -0.04 3.20 3.22 1r4pA1 HIS 30 HD2 0.01 0.01 0.03 -0.04 6.97 6.98 1r4pA1 HIS 30 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.64 1r4pA1 ILE 31 H 0.05 0.44 -0.52 -0.55 8.25 7.67 1r4pA1 ILE 31 HA 0.07 0.12 0.81 -0.75 4.18 4.42 1r4pA1 ILE 31 HB -0.01 0.01 0.21 -0.04 1.89 2.06 1r4pA1 ILE 31 HG12 0.21 0.14 -0.36 -0.04 1.49 1.44 1r4pA1 ILE 31 HG13 0.16 -0.05 -0.38 -0.04 1.21 0.90 1r4pA1 ILE 31 HG23 -0.12 -0.02 -0.02 -0.04 0.93 0.74 1r4pA1 ILE 31 HD13 -0.11 -0.00 -0.05 -0.04 0.88 0.68 1r4pA1 SER 32 H 0.01 0.28 -0.11 -0.55 8.46 8.09 1r4pA1 SER 32 HA -0.02 0.14 0.85 -0.75 4.49 4.70 1r4pA1 SER 32 HB2 -0.02 0.19 -0.32 -0.04 3.95 3.75 1r4pA1 SER 32 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.84 1r4pA1 GLN 33 H -0.02 0.80 0.18 -0.55 8.47 8.88 1r4pA1 GLN 33 HA -0.01 0.13 0.84 -0.75 4.36 4.56 1r4pA1 GLN 33 HB2 -0.02 0.05 0.10 -0.04 2.15 2.25 1r4pA1 GLN 33 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.91 1r4pA1 GLN 33 HG2 -0.00 -0.02 -0.41 -0.04 2.40 1.93 1r4pA1 GLN 33 HG3 -0.00 -0.07 -0.08 -0.04 2.39 2.19 1r4pA1 GLN 33 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1r4pA1 GLN 33 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.56 1r4pA1 GLY 34 H -0.01 0.13 0.08 -0.55 8.43 8.08 1r4pA1 GLY 34 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 1r4pA1 GLY 34 HA3 -0.02 -0.00 0.51 -0.51 4.01 3.99 1r4pA1 THR 35 H -0.02 0.09 0.13 -0.55 8.28 7.94 1r4pA1 THR 35 HA -0.03 0.24 0.83 -0.75 4.39 4.69 1r4pA1 THR 35 HB -0.03 0.05 0.18 -0.04 4.32 4.48 1r4pA1 THR 35 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1r4pA1 THR 36 H -0.02 0.71 -0.17 -0.55 8.28 8.26 1r4pA1 THR 36 HA -0.04 0.18 0.93 -0.75 4.39 4.71 1r4pA1 THR 36 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 1r4pA1 THR 36 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 1r4pA1 SER 37 H -0.04 0.27 0.10 -0.55 8.46 8.25 1r4pA1 SER 37 HA -0.04 0.12 1.06 -0.75 4.49 4.89 1r4pA1 SER 37 HB2 -0.03 0.00 -0.29 -0.04 3.95 3.59 1r4pA1 SER 37 HB3 -0.03 0.22 0.18 -0.04 3.93 4.26 1r4pA1 VAL 38 H -0.04 0.60 0.32 -0.55 8.24 8.57 1r4pA1 VAL 38 HA -0.04 0.22 0.64 -0.75 4.13 4.20 1r4pA1 VAL 38 HB -0.04 -0.06 0.13 -0.04 2.12 2.11 1r4pA1 VAL 38 HG13 -0.02 -0.03 -0.34 -0.04 0.97 0.54 1r4pA1 VAL 38 HG23 -0.11 0.00 -0.12 -0.04 0.95 0.68 1r4pA1 SER 39 H -0.02 0.78 0.19 -0.55 8.46 8.86 1r4pA1 SER 39 HA -0.02 0.09 0.76 -0.75 4.49 4.57 1r4pA1 SER 39 HB2 -0.02 0.05 -0.14 -0.04 3.95 3.81 1r4pA1 SER 39 HB3 -0.02 -0.05 -0.49 -0.04 3.93 3.33 1r4pA1 VAL 40 H -0.01 0.74 0.22 -0.55 8.24 8.65 1r4pA1 VAL 40 HA -0.00 0.20 0.71 -0.75 4.13 4.29 1r4pA1 VAL 40 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 1r4pA1 VAL 40 HG13 -0.00 0.09 -0.15 -0.04 0.97 0.86 1r4pA1 VAL 40 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.80 1r4pA1 ILE 41 H 0.04 0.57 0.19 -0.55 8.25 8.49 1r4pA1 ILE 41 HA 0.04 0.13 0.49 -0.75 4.18 4.08 1r4pA1 ILE 41 HB 0.07 -0.18 0.16 -0.04 1.89 1.90 1r4pA1 ILE 41 HG12 0.11 0.01 -0.11 -0.04 1.49 1.46 1r4pA1 ILE 41 HG13 0.14 0.10 -0.03 -0.04 1.21 1.37 1r4pA1 ILE 41 HG23 0.08 0.08 -0.10 -0.04 0.93 0.96 1r4pA1 ILE 41 HD13 0.29 -0.01 -0.22 -0.04 0.88 0.90 1r4pA1 ASN 42 H 0.02 0.67 0.41 -0.55 8.53 9.08 1r4pA1 ASN 42 HA 0.04 -0.07 0.43 -0.75 4.76 4.40 1r4pA1 ASN 42 HB2 0.02 0.05 -0.02 -0.04 2.88 2.88 1r4pA1 ASN 42 HB3 0.03 -0.05 -0.02 -0.04 2.79 2.71 1r4pA1 ASN 42 HD21 -0.01 0.11 -0.33 -0.04 7.03 6.75 1r4pA1 ASN 42 HD22 0.00 0.06 -0.14 -0.04 7.74 7.62 1r4pA1 HIS 43 H 0.14 0.01 0.16 -0.55 8.41 8.18 1r4pA1 HIS 43 HA 0.05 0.06 0.33 -0.75 4.63 4.32 1r4pA1 HIS 43 HB2 0.07 -0.03 0.14 -0.04 3.26 3.40 1r4pA1 HIS 43 HB3 0.05 -0.04 0.12 -0.04 3.20 3.28 1r4pA1 HIS 43 HD2 0.05 0.02 0.05 -0.04 6.97 7.04 1r4pA1 HIS 43 HE1 0.04 -0.05 -0.17 -0.04 7.75 7.52 1r4pA1 THR 44 H -0.46 0.25 0.25 -0.55 8.28 7.77 1r4pA1 THR 44 HA -0.26 0.14 0.64 -0.75 4.39 4.16 1r4pA1 THR 44 HB -0.05 0.00 0.09 -0.04 4.32 4.32 1r4pA1 THR 44 HG23 -0.02 0.07 -0.20 -0.04 1.22 1.03 1r4pA1 PRO 45 HA 0.03 0.09 0.52 -0.51 4.44 4.57 1r4pA1 PRO 45 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 1r4pA1 PRO 45 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 1r4pA1 PRO 45 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 1r4pA1 PRO 45 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 1r4pA1 PRO 45 HD2 -0.03 0.10 0.20 -0.04 3.68 3.91 1r4pA1 PRO 45 HD3 -0.09 0.17 0.16 -0.04 3.65 3.85 1r4pA1 PRO 46 HA 0.13 -0.01 0.51 -0.51 4.44 4.56 1r4pA1 PRO 46 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 1r4pA1 PRO 46 HB3 0.06 0.03 0.15 -0.04 2.02 2.22 1r4pA1 PRO 46 HG2 0.07 0.04 0.12 -0.04 2.03 2.22 1r4pA1 PRO 46 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 1r4pA1 PRO 46 HD2 0.08 0.06 0.25 -0.04 3.68 4.04 1r4pA1 PRO 46 HD3 0.10 0.14 0.24 -0.04 3.65 4.09 1r4pA1 GLY 47 H 0.29 0.07 0.14 -0.55 8.43 8.38 1r4pA1 GLY 47 HA2 0.32 -0.02 0.25 -0.51 4.01 4.05 1r4pA1 GLY 47 HA3 0.22 0.25 0.82 -0.51 4.01 4.80 1r4pA1 SER 48 H 0.12 0.47 -0.22 -0.55 8.46 8.29 1r4pA1 SER 48 HA 0.05 0.08 0.45 -0.75 4.49 4.32 1r4pA1 SER 48 HB2 0.06 -0.14 0.07 -0.04 3.95 3.90 1r4pA1 SER 48 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 1r4pA1 TYR 49 H -0.27 0.34 0.29 -0.55 8.29 8.10 1r4pA1 TYR 49 HA -0.00 -0.00 1.02 -0.75 4.56 4.82 1r4pA1 TYR 49 HB2 -0.12 -0.02 -0.21 -0.04 3.06 2.67 1r4pA1 TYR 49 HB3 -0.02 -0.03 -0.35 -0.04 2.98 2.53 1r4pA1 TYR 49 HD2 -0.05 0.10 -0.31 -0.04 7.15 6.85 1r4pA1 TYR 49 HE2 -0.06 0.07 -0.08 -0.04 6.85 6.74 1r4pA1 PHE 50 H -0.20 0.58 0.34 -0.55 8.34 8.51 1r4pA1 PHE 50 HA -0.09 0.41 0.82 -0.75 4.62 5.00 1r4pA1 PHE 50 HB2 0.28 0.05 -0.01 -0.04 3.15 3.43 1r4pA1 PHE 50 HB3 0.15 0.03 -0.03 -0.04 3.06 3.17 1r4pA1 PHE 50 HD2 0.20 0.05 -0.31 -0.04 7.28 7.18 1r4pA1 PHE 50 HE2 0.01 -0.00 -0.18 -0.04 7.38 7.16 1r4pA1 PHE 50 HZ -0.06 -0.01 -0.17 -0.04 7.32 7.03 1r4pA1 ALA 51 H 0.25 0.74 0.40 -0.55 8.40 9.23 1r4pA1 ALA 51 HA 0.13 0.23 0.99 -0.75 4.34 4.93 1r4pA1 ALA 51 HB3 0.13 -0.02 0.06 -0.04 1.41 1.53 1r4pA1 VAL 52 H 0.11 0.63 0.31 -0.55 8.24 8.74 1r4pA1 VAL 52 HA 0.27 0.31 0.94 -0.75 4.13 4.90 1r4pA1 VAL 52 HB 0.13 -0.11 0.12 -0.04 2.12 2.22 1r4pA1 VAL 52 HG13 0.18 -0.02 -0.33 -0.04 0.97 0.76 1r4pA1 VAL 52 HG23 0.35 0.02 -0.29 -0.04 0.95 0.99 1r4pA1 ASP 53 H 0.14 0.74 0.37 -0.55 8.40 9.11 1r4pA1 ASP 53 HA 0.09 0.15 0.86 -0.75 4.63 4.98 1r4pA1 ASP 53 HB2 0.09 -0.04 0.13 -0.04 2.71 2.85 1r4pA1 ASP 53 HB3 0.08 0.04 -0.05 -0.04 2.70 2.73 1r4pA1 ILE 54 H 0.08 0.66 0.36 -0.55 8.25 8.81 1r4pA1 ILE 54 HA 0.27 0.14 0.67 -0.75 4.18 4.51 1r4pA1 ILE 54 HB 0.02 -0.03 0.21 -0.04 1.89 2.05 1r4pA1 ILE 54 HG12 -0.04 0.06 -0.07 -0.04 1.49 1.41 1r4pA1 ILE 54 HG13 -0.49 -0.05 -0.06 -0.04 1.21 0.57 1r4pA1 ILE 54 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.93 1r4pA1 ILE 54 HD13 0.28 -0.00 -0.11 -0.04 0.88 1.00 1r4pA1 ARG 55 H 0.31 0.67 0.43 -0.55 8.46 9.32 1r4pA1 ARG 55 HA 0.09 0.25 0.91 -0.75 4.34 4.83 1r4pA1 ARG 55 HB2 0.14 -0.04 -0.11 -0.04 1.90 1.85 1r4pA1 ARG 55 HB3 0.11 -0.07 0.04 -0.04 1.80 1.83 1r4pA1 ARG 55 HG2 0.10 0.03 -0.61 -0.04 1.67 1.15 1r4pA1 ARG 55 HG3 0.08 -0.02 -0.15 -0.04 1.67 1.54 1r4pA1 ARG 55 HD2 0.05 -0.07 -0.00 -0.04 3.22 3.16 1r4pA1 ARG 55 HD3 0.04 0.15 0.10 -0.04 3.22 3.47 1r4pA1 GLY 56 H 0.10 0.32 0.17 -0.55 8.43 8.47 1r4pA1 GLY 56 HA2 0.10 0.10 0.28 -0.51 4.01 3.98 1r4pA1 GLY 56 HA3 0.15 -0.16 0.30 -0.51 4.01 3.80 1r4pA1 LEU 57 H 0.09 0.17 -0.30 -0.55 8.37 7.78 1r4pA1 LEU 57 HA 0.01 0.10 0.32 -0.75 4.35 4.03 1r4pA1 LEU 57 HB2 0.03 -0.01 -0.00 -0.04 1.64 1.61 1r4pA1 LEU 57 HB3 -0.13 -0.02 -0.05 -0.04 1.64 1.39 1r4pA1 LEU 57 HG -0.02 -0.00 -0.14 -0.04 1.64 1.44 1r4pA1 LEU 57 HD13 -0.14 0.02 -0.04 -0.04 0.93 0.73 1r4pA1 LEU 57 HD23 -0.32 -0.00 -0.11 -0.04 0.89 0.42 1r4pA1 ASP 58 H 0.14 0.13 -0.26 -0.55 8.40 7.86 1r4pA1 ASP 58 HA 0.10 0.14 0.65 -0.75 4.63 4.77 1r4pA1 ASP 58 HB2 0.26 -0.02 -0.05 -0.04 2.71 2.86 1r4pA1 ASP 58 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1r4pA1 VAL 59 H 0.01 0.19 -0.00 -0.55 8.24 7.89 1r4pA1 VAL 59 HA -0.09 0.02 0.32 -0.75 4.13 3.62 1r4pA1 VAL 59 HB -0.07 -0.05 0.13 -0.04 2.12 2.09 1r4pA1 VAL 59 HG13 -0.51 -0.01 -0.07 -0.04 0.97 0.34 1r4pA1 VAL 59 HG23 -0.07 0.07 0.16 -0.04 0.95 1.06 1r4pA1 TYR 60 H -0.02 0.03 0.21 -0.55 8.29 7.95 1r4pA1 TYR 60 HA 0.03 -0.05 0.35 -0.75 4.56 4.13 1r4pA1 TYR 60 HB2 0.02 0.22 -0.07 -0.04 3.06 3.18 1r4pA1 TYR 60 HB3 0.01 -0.01 0.22 -0.04 2.98 3.17 1r4pA1 TYR 60 HD2 0.02 0.02 -0.01 -0.04 7.15 7.15 1r4pA1 TYR 60 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1r4pA1 GLN 61 H 0.08 0.52 -0.24 -0.55 8.47 8.28 1r4pA1 GLN 61 HA 0.04 0.20 0.91 -0.75 4.36 4.75 1r4pA1 GLN 61 HB2 -0.03 -0.07 -0.09 -0.04 2.15 1.92 1r4pA1 GLN 61 HB3 -0.04 -0.03 -0.13 -0.04 2.02 1.78 1r4pA1 GLN 61 HG2 0.04 0.29 -0.38 -0.04 2.40 2.31 1r4pA1 GLN 61 HG3 -0.00 -0.08 -0.15 -0.04 2.39 2.12 1r4pA1 GLN 61 HE21 0.07 -0.05 -0.09 -0.04 6.97 6.85 1r4pA1 GLN 61 HE22 0.11 0.32 -0.13 -0.04 7.69 7.95 1r4pA1 ALA 62 H -0.01 0.21 0.07 -0.55 8.40 8.12 1r4pA1 ALA 62 HA -0.02 0.11 0.52 -0.75 4.34 4.19 1r4pA1 ALA 62 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1r4pA1 ARG 63 H -0.10 0.66 0.03 -0.55 8.46 8.50 1r4pA1 ARG 63 HA -0.25 0.16 0.72 -0.75 4.34 4.22 1r4pA1 ARG 63 HB2 -0.32 0.01 -0.13 -0.04 1.90 1.42 1r4pA1 ARG 63 HB3 -1.00 -0.03 -0.05 -0.04 1.80 0.68 1r4pA1 ARG 63 HG2 -0.21 0.11 -0.15 -0.04 1.67 1.37 1r4pA1 ARG 63 HG3 -0.19 -0.01 -0.20 -0.04 1.67 1.22 1r4pA1 ARG 63 HD2 -0.61 -0.03 -0.00 -0.04 3.22 2.53 1r4pA1 ARG 63 HD3 -0.23 0.03 -0.04 -0.04 3.22 2.94 1r4pA1 PHE 64 H -0.38 0.17 0.11 -0.55 8.34 7.69 1r4pA1 PHE 64 HA -0.47 0.03 0.32 -0.75 4.62 3.75 1r4pA1 PHE 64 HB2 -0.43 0.07 0.06 -0.04 3.15 2.81 1r4pA1 PHE 64 HB3 -1.34 0.02 0.18 -0.04 3.06 1.88 1r4pA1 PHE 64 HD2 -0.03 -0.03 -0.07 -0.04 7.28 7.10 1r4pA1 PHE 64 HE2 0.02 0.04 -0.05 -0.04 7.38 7.34 1r4pA1 PHE 64 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 1r4pA1 ASP 65 H -0.30 0.05 -0.24 -0.55 8.40 7.36 1r4pA1 ASP 65 HA -0.06 0.40 0.95 -0.75 4.63 5.16 1r4pA1 ASP 65 HB2 -0.06 0.04 0.13 -0.04 2.71 2.79 1r4pA1 ASP 65 HB3 -0.08 0.00 -0.13 -0.04 2.70 2.45 1r4pA1 HIS 66 H 0.32 0.10 -0.15 -0.55 8.41 8.13 1r4pA1 HIS 66 HA 0.13 0.28 0.81 -0.75 4.63 5.10 1r4pA1 HIS 66 HB2 0.24 0.06 0.06 -0.04 3.26 3.58 1r4pA1 HIS 66 HB3 0.12 -0.24 0.23 -0.04 3.20 3.27 1r4pA1 HIS 66 HD2 0.18 0.03 -0.01 -0.04 6.97 7.13 1r4pA1 HIS 66 HE1 0.06 0.08 -0.10 -0.04 7.75 7.74 1r4pA1 LEU 67 H 0.28 0.21 -0.09 -0.55 8.37 8.23 1r4pA1 LEU 67 HA 0.13 0.38 1.17 -0.75 4.35 5.29 1r4pA1 LEU 67 HB2 0.10 -0.02 -0.00 -0.04 1.64 1.68 1r4pA1 LEU 67 HB3 0.18 -0.00 0.15 -0.04 1.64 1.93 1r4pA1 LEU 67 HG -0.18 -0.01 -0.29 -0.04 1.64 1.11 1r4pA1 LEU 67 HD13 -0.06 0.03 -0.02 -0.04 0.93 0.84 1r4pA1 LEU 67 HD23 -0.64 -0.01 -0.05 -0.04 0.89 0.15 1r4pA1 ARG 68 H 0.10 0.61 0.39 -0.55 8.46 9.01 1r4pA1 ARG 68 HA 0.06 0.33 1.05 -0.75 4.34 5.03 1r4pA1 ARG 68 HB2 0.06 0.01 -0.11 -0.04 1.90 1.82 1r4pA1 ARG 68 HB3 0.05 -0.04 0.05 -0.04 1.80 1.82 1r4pA1 ARG 68 HG2 -0.02 -0.05 -0.40 -0.04 1.67 1.16 1r4pA1 ARG 68 HG3 0.05 0.00 -0.16 -0.04 1.67 1.52 1r4pA1 ARG 68 HD2 -0.00 -0.03 -0.16 -0.04 3.22 2.99 1r4pA1 ARG 68 HD3 -0.02 0.03 -0.16 -0.04 3.22 3.03 1r4pA1 LEU 69 H 0.05 0.68 0.38 -0.55 8.37 8.92 1r4pA1 LEU 69 HA 0.06 0.17 1.07 -0.75 4.35 4.90 1r4pA1 LEU 69 HB2 0.04 -0.02 0.05 -0.04 1.64 1.67 1r4pA1 LEU 69 HB3 0.03 0.02 0.02 -0.04 1.64 1.67 1r4pA1 LEU 69 HG -0.04 0.02 -0.05 -0.04 1.64 1.53 1r4pA1 LEU 69 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 1r4pA1 LEU 69 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.66 1r4pA1 ILE 70 H -0.01 0.63 0.26 -0.55 8.25 8.58 1r4pA1 ILE 70 HA -0.13 0.23 0.81 -0.75 4.18 4.34 1r4pA1 ILE 70 HB -0.16 -0.10 -0.06 -0.04 1.89 1.53 1r4pA1 ILE 70 HG12 -0.34 -0.07 -0.42 -0.04 1.49 0.61 1r4pA1 ILE 70 HG13 -1.44 0.01 -0.30 -0.04 1.21 -0.57 1r4pA1 ILE 70 HG23 -0.64 0.01 -0.31 -0.04 0.93 -0.04 1r4pA1 ILE 70 HD13 -0.42 0.04 -0.24 -0.04 0.88 0.22 1r4pA1 ILE 71 H -0.21 0.87 0.27 -0.55 8.25 8.63 1r4pA1 ILE 71 HA -0.21 0.19 1.03 -0.75 4.18 4.43 1r4pA1 ILE 71 HB -1.38 0.06 -0.02 -0.04 1.89 0.51 1r4pA1 ILE 71 HG12 -0.13 -0.03 -0.34 -0.04 1.49 0.94 1r4pA1 ILE 71 HG13 -0.17 -0.03 -0.44 -0.04 1.21 0.52 1r4pA1 ILE 71 HG23 -0.30 0.05 -0.38 -0.04 0.93 0.26 1r4pA1 ILE 71 HD13 0.00 0.00 -0.18 -0.04 0.88 0.66 1r4pA1 GLU 72 H -0.09 0.53 0.21 -0.55 8.60 8.69 1r4pA1 GLU 72 HA 0.12 0.21 0.53 -0.75 4.29 4.40 1r4pA1 GLU 72 HB2 0.27 0.03 0.05 -0.04 2.09 2.40 1r4pA1 GLU 72 HB3 0.26 -0.11 0.13 -0.04 1.99 2.23 1r4pA1 GLU 72 HG2 0.23 -0.24 -0.14 -0.04 2.34 2.15 1r4pA1 GLU 72 HG3 0.23 0.25 0.08 -0.04 2.34 2.85 1r4pA1 GLN 73 H 0.13 0.69 0.31 -0.55 8.47 9.05 1r4pA1 GLN 73 HA 0.24 0.08 0.17 -0.75 4.36 4.10 1r4pA1 GLN 73 HB2 0.30 -0.00 -0.16 -0.04 2.15 2.24 1r4pA1 GLN 73 HB3 0.14 0.00 -0.06 -0.04 2.02 2.06 1r4pA1 GLN 73 HG2 0.14 0.09 -0.19 -0.04 2.40 2.40 1r4pA1 GLN 73 HG3 0.35 -0.03 -0.04 -0.04 2.39 2.63 1r4pA1 GLN 73 HE21 0.16 0.06 -0.13 -0.04 6.97 7.02 1r4pA1 GLN 73 HE22 0.42 -0.08 -0.33 -0.04 7.69 7.66 1r4pA1 ASN 74 H 0.13 0.09 -0.09 -0.55 8.53 8.10 1r4pA1 ASN 74 HA 0.10 0.23 0.31 -0.75 4.76 4.64 1r4pA1 ASN 74 HB2 0.11 -0.11 0.05 -0.04 2.88 2.89 1r4pA1 ASN 74 HB3 0.09 0.00 -0.05 -0.04 2.79 2.79 1r4pA1 ASN 74 HD21 -0.05 0.98 0.15 -0.04 7.03 8.06 1r4pA1 ASN 74 HD22 0.07 -0.19 -0.09 -0.04 7.74 7.48 1r4pA1 ASN 75 H 0.10 0.04 -0.36 -0.55 8.53 7.76 1r4pA1 ASN 75 HA 0.27 0.31 1.01 -0.75 4.76 5.59 1r4pA1 ASN 75 HB2 -0.42 -0.01 0.09 -0.04 2.88 2.50 1r4pA1 ASN 75 HB3 0.05 0.06 -0.14 -0.04 2.79 2.72 1r4pA1 ASN 75 HD21 0.49 -0.02 -0.04 -0.04 7.03 7.42 1r4pA1 ASN 75 HD22 0.27 0.07 -0.05 -0.04 7.74 7.98 1r4pA1 LEU 76 H 0.06 0.34 -0.15 -0.55 8.37 8.07 1r4pA1 LEU 76 HA -0.05 0.13 0.21 -0.75 4.35 3.88 1r4pA1 LEU 76 HB2 -0.39 0.15 -0.31 -0.04 1.64 1.04 1r4pA1 LEU 76 HB3 -0.18 -0.10 0.10 -0.04 1.64 1.42 1r4pA1 LEU 76 HG 0.14 0.05 -0.35 -0.04 1.64 1.44 1r4pA1 LEU 76 HD13 -0.10 -0.00 -0.21 -0.04 0.93 0.58 1r4pA1 LEU 76 HD23 0.21 0.01 -0.11 -0.04 0.89 0.97 1r4pA1 TYR 77 H -0.06 -0.03 -0.42 -0.55 8.29 7.23 1r4pA1 TYR 77 HA -0.05 0.11 0.62 -0.75 4.56 4.49 1r4pA1 TYR 77 HB2 0.24 -0.08 -0.04 -0.04 3.06 3.14 1r4pA1 TYR 77 HB3 0.08 0.03 -0.09 -0.04 2.98 2.96 1r4pA1 TYR 77 HD2 0.18 -0.02 -0.04 -0.04 7.15 7.24 1r4pA1 TYR 77 HE2 0.14 0.00 -0.01 -0.04 6.85 6.94 1r4pA1 VAL 78 H 0.02 0.13 0.16 -0.55 8.24 8.00 1r4pA1 VAL 78 HA -0.08 0.22 0.76 -0.75 4.13 4.27 1r4pA1 VAL 78 HB 0.07 -0.04 0.21 -0.04 2.12 2.32 1r4pA1 VAL 78 HG13 0.14 -0.02 -0.01 -0.04 0.97 1.03 1r4pA1 VAL 78 HG23 0.04 0.02 0.01 -0.04 0.95 0.97 1r4pA1 ALA 79 H -0.24 0.73 0.40 -0.55 8.40 8.74 1r4pA1 ALA 79 HA -1.36 -0.01 0.52 -0.75 4.34 2.74 1r4pA1 ALA 79 HB3 -0.37 0.01 0.01 -0.04 1.41 1.02 1r4pA1 GLY 80 H 0.05 0.28 0.05 -0.55 8.43 8.26 1r4pA1 GLY 80 HA2 -0.28 -0.01 0.35 -0.51 4.01 3.56 1r4pA1 GLY 80 HA3 -0.07 0.24 0.68 -0.51 4.01 4.35 1r4pA1 PHE 81 H -0.35 0.59 0.37 -0.55 8.34 8.40 1r4pA1 PHE 81 HA 0.02 0.18 1.08 -0.75 4.62 5.15 1r4pA1 PHE 81 HB2 -0.01 0.06 0.06 -0.04 3.15 3.21 1r4pA1 PHE 81 HB3 -0.03 -0.03 -0.06 -0.04 3.06 2.89 1r4pA1 PHE 81 HD2 -0.05 -0.01 -0.19 -0.04 7.28 6.99 1r4pA1 PHE 81 HE2 -0.29 0.07 -0.06 -0.04 7.38 7.05 1r4pA1 PHE 81 HZ -0.90 -0.05 -0.09 -0.04 7.32 6.24 1r4pA1 VAL 82 H 0.16 0.82 0.41 -0.55 8.24 9.08 1r4pA1 VAL 82 HA 0.10 0.36 1.12 -0.75 4.13 4.96 1r4pA1 VAL 82 HB 0.01 -0.07 0.03 -0.04 2.12 2.05 1r4pA1 VAL 82 HG13 0.01 -0.02 -0.50 -0.04 0.97 0.42 1r4pA1 VAL 82 HG23 -0.21 -0.01 -0.29 -0.04 0.95 0.40 1r4pA1 ASN 83 H 0.15 0.75 0.35 -0.55 8.53 9.23 1r4pA1 ASN 83 HA 0.17 0.23 0.89 -0.75 4.76 5.29 1r4pA1 ASN 83 HB2 0.29 0.18 0.17 -0.04 2.88 3.48 1r4pA1 ASN 83 HB3 0.18 -0.07 0.31 -0.04 2.79 3.17 1r4pA1 ASN 83 HD21 0.06 0.02 0.13 -0.04 7.03 7.19 1r4pA1 ASN 83 HD22 0.14 0.24 0.15 -0.04 7.74 8.23 1r4pA1 THR 84 H 0.15 0.83 0.25 -0.55 8.28 8.96 1r4pA1 THR 84 HA 0.05 0.11 0.43 -0.75 4.39 4.21 1r4pA1 THR 84 HB 0.09 0.04 0.06 -0.04 4.32 4.46 1r4pA1 THR 84 HG23 0.09 0.05 -0.20 -0.04 1.22 1.12 1r4pA1 ALA 85 H -0.00 0.05 -0.18 -0.55 8.40 7.73 1r4pA1 ALA 85 HA -0.21 0.15 0.55 -0.75 4.34 4.07 1r4pA1 ALA 85 HB3 -0.40 -0.00 0.07 -0.04 1.41 1.04 1r4pA1 THR 86 H 0.00 0.02 -0.12 -0.55 8.28 7.64 1r4pA1 THR 86 HA -0.02 0.19 0.66 -0.75 4.39 4.47 1r4pA1 THR 86 HB 0.01 0.01 0.11 -0.04 4.32 4.41 1r4pA1 THR 86 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 1r4pA1 ASN 87 H 0.00 0.06 -0.43 -0.55 8.53 7.62 1r4pA1 ASN 87 HA -0.00 0.00 0.27 -0.75 4.76 4.28 1r4pA1 ASN 87 HB2 -0.01 0.02 -0.20 -0.04 2.88 2.65 1r4pA1 ASN 87 HB3 -0.02 0.10 0.22 -0.04 2.79 3.05 1r4pA1 ASN 87 HD21 -0.01 0.83 0.39 -0.04 7.03 8.20 1r4pA1 ASN 87 HD22 -0.02 -0.11 0.12 -0.04 7.74 7.69 1r4pA1 THR 88 H -0.00 0.34 0.06 -0.55 8.28 8.13 1r4pA1 THR 88 HA -0.14 0.27 1.04 -0.75 4.39 4.81 1r4pA1 THR 88 HB -0.08 -0.09 0.09 -0.04 4.32 4.19 1r4pA1 THR 88 HG23 -0.66 -0.00 -0.17 -0.04 1.22 0.35 1r4pA1 PHE 89 H -0.10 0.78 0.27 -0.55 8.34 8.73 1r4pA1 PHE 89 HA -0.25 0.16 0.78 -0.75 4.62 4.55 1r4pA1 PHE 89 HB2 -0.18 -0.00 -0.15 -0.04 3.15 2.78 1r4pA1 PHE 89 HB3 -0.21 0.02 0.04 -0.04 3.06 2.86 1r4pA1 PHE 89 HD2 -0.22 0.07 -0.21 -0.04 7.28 6.87 1r4pA1 PHE 89 HE2 -0.22 0.01 -0.31 -0.04 7.38 6.82 1r4pA1 PHE 89 HZ -0.24 -0.02 -0.28 -0.04 7.32 6.74 1r4pA1 TYR 90 H -0.27 0.82 0.35 -0.55 8.29 8.64 1r4pA1 TYR 90 HA -0.43 0.19 0.78 -0.75 4.56 4.34 1r4pA1 TYR 90 HB2 -1.80 -0.04 0.24 -0.04 3.06 1.42 1r4pA1 TYR 90 HB3 -0.67 -0.04 -0.01 -0.04 2.98 2.21 1r4pA1 TYR 90 HD2 -0.18 0.08 -0.01 -0.04 7.15 7.00 1r4pA1 TYR 90 HE2 -0.05 -0.09 -0.00 -0.04 6.85 6.67 1r4pA1 ARG 91 H -0.55 0.71 0.34 -0.55 8.46 8.40 1r4pA1 ARG 91 HA -0.66 0.16 0.89 -0.75 4.34 3.98 1r4pA1 ARG 91 HB2 -1.73 -0.03 -0.15 -0.04 1.90 -0.06 1r4pA1 ARG 91 HB3 -0.54 -0.06 0.05 -0.04 1.80 1.21 1r4pA1 ARG 91 HG2 -0.10 0.09 -0.23 -0.04 1.67 1.39 1r4pA1 ARG 91 HG3 -0.22 -0.00 -0.01 -0.04 1.67 1.40 1r4pA1 ARG 91 HD2 -0.01 0.34 0.04 -0.04 3.22 3.55 1r4pA1 ARG 91 HD3 -0.27 -0.04 -0.05 -0.04 3.22 2.82 1r4pA1 PHE 92 H -0.12 0.78 0.38 -0.55 8.34 8.83 1r4pA1 PHE 92 HA 0.01 0.17 0.54 -0.75 4.62 4.58 1r4pA1 PHE 92 HB2 0.27 0.09 0.13 -0.04 3.15 3.60 1r4pA1 PHE 92 HB3 0.16 -0.33 0.10 -0.04 3.06 2.95 1r4pA1 PHE 92 HD2 -0.03 0.16 -0.32 -0.04 7.28 7.05 1r4pA1 PHE 92 HE2 0.03 -0.03 -0.18 -0.04 7.38 7.15 1r4pA1 PHE 92 HZ 0.06 -0.03 -0.11 -0.04 7.32 7.19 1r4pA1 SER 93 H 0.24 0.61 0.13 -0.55 8.46 8.89 1r4pA1 SER 93 HA 0.06 0.17 0.25 -0.75 4.49 4.22 1r4pA1 SER 93 HB2 0.04 -0.02 0.04 -0.04 3.95 3.98 1r4pA1 SER 93 HB3 0.08 0.19 -0.23 -0.04 3.93 3.93 1r4pA1 ASP 94 H 0.17 -0.03 -0.31 -0.55 8.40 7.68 1r4pA1 ASP 94 HA -0.05 0.23 0.77 -0.75 4.63 4.82 1r4pA1 ASP 94 HB2 -0.32 0.07 0.20 -0.04 2.71 2.62 1r4pA1 ASP 94 HB3 -0.10 0.02 0.10 -0.04 2.70 2.68 1r4pA1 PHE 95 H 0.18 0.57 -0.44 -0.55 8.34 8.09 1r4pA1 PHE 95 HA 0.01 0.15 0.88 -0.75 4.62 4.91 1r4pA1 PHE 95 HB2 0.04 0.18 0.12 -0.04 3.15 3.45 1r4pA1 PHE 95 HB3 -0.08 -0.01 0.21 -0.04 3.06 3.14 1r4pA1 PHE 95 HD2 0.02 -0.06 -0.06 -0.04 7.28 7.14 1r4pA1 PHE 95 HE2 0.10 -0.07 -0.07 -0.04 7.38 7.30 1r4pA1 PHE 95 HZ 0.15 -0.02 -0.12 -0.04 7.32 7.28 1r4pA1 THR 96 H 0.08 0.21 -0.18 -0.55 8.28 7.85 1r4pA1 THR 96 HA 0.02 0.14 0.37 -0.75 4.39 4.16 1r4pA1 THR 96 HB 0.03 0.01 0.05 -0.04 4.32 4.37 1r4pA1 THR 96 HG23 0.02 0.04 0.04 -0.04 1.22 1.27 1r4pA1 HIS 97 H 0.24 0.00 -0.51 -0.55 8.41 7.60 1r4pA1 HIS 97 HA 0.06 0.13 0.52 -0.75 4.63 4.59 1r4pA1 HIS 97 HB2 0.07 0.04 0.06 -0.04 3.26 3.39 1r4pA1 HIS 97 HB3 0.04 -0.03 0.00 -0.04 3.20 3.17 1r4pA1 HIS 97 HD2 0.13 -0.04 -0.18 -0.04 6.97 6.84 1r4pA1 HIS 97 HE1 -0.40 0.13 0.11 -0.04 7.75 7.55 1r4pA1 ILE 98 H -0.09 0.56 -0.45 -0.55 8.25 7.72 1r4pA1 ILE 98 HA 0.05 0.22 0.84 -0.75 4.18 4.54 1r4pA1 ILE 98 HB 0.08 0.07 0.07 -0.04 1.89 2.07 1r4pA1 ILE 98 HG12 -0.45 -0.13 -0.16 -0.04 1.49 0.71 1r4pA1 ILE 98 HG13 0.14 -0.09 -0.05 -0.04 1.21 1.18 1r4pA1 ILE 98 HG23 -0.10 -0.00 -0.33 -0.04 0.93 0.45 1r4pA1 ILE 98 HD13 0.16 0.01 -0.15 -0.04 0.88 0.86 1r4pA1 SER 99 H 0.11 0.29 0.09 -0.55 8.46 8.40 1r4pA1 SER 99 HA 0.09 0.17 0.97 -0.75 4.49 4.96 1r4pA1 SER 99 HB2 0.08 0.01 0.03 -0.04 3.95 4.03 1r4pA1 SER 99 HB3 0.06 -0.03 -0.13 -0.04 3.93 3.79 1r4pA1 VAL 100 H 0.05 0.19 0.01 -0.55 8.24 7.94 1r4pA1 VAL 100 HA -0.06 0.24 0.80 -0.75 4.13 4.36 1r4pA1 VAL 100 HB -0.28 -0.06 -0.03 -0.04 2.12 1.71 1r4pA1 VAL 100 HG13 -0.23 0.03 -0.24 -0.04 0.97 0.49 1r4pA1 VAL 100 HG23 -1.24 -0.00 -0.30 -0.04 0.95 -0.63 1r4pA1 PRO 101 HA 0.02 0.04 0.49 -0.51 4.44 4.48 1r4pA1 PRO 101 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1r4pA1 PRO 101 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1r4pA1 PRO 101 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 1r4pA1 PRO 101 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 1r4pA1 PRO 101 HD2 0.14 0.08 0.17 -0.04 3.68 4.03 1r4pA1 PRO 101 HD3 0.13 0.25 0.14 -0.04 3.65 4.13 1r4pA1 GLY 102 H 0.00 0.11 0.15 -0.55 8.43 8.15 1r4pA1 GLY 102 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 1r4pA1 GLY 102 HA3 -0.00 0.09 0.31 -0.51 4.01 3.90 1r4pA1 VAL 103 H -0.01 0.23 -0.26 -0.55 8.24 7.64 1r4pA1 VAL 103 HA -0.02 0.29 1.00 -0.75 4.13 4.64 1r4pA1 VAL 103 HB -0.02 -0.00 -0.21 -0.04 2.12 1.85 1r4pA1 VAL 103 HG13 -0.05 0.02 -0.36 -0.04 0.97 0.53 1r4pA1 VAL 103 HG23 0.01 0.01 -0.43 -0.04 0.95 0.51 1r4pA1 THR 104 H -0.05 0.72 0.37 -0.55 8.28 8.77 1r4pA1 THR 104 HA -0.05 0.06 0.71 -0.75 4.39 4.36 1r4pA1 THR 104 HB -0.10 0.02 0.22 -0.04 4.32 4.42 1r4pA1 THR 104 HG23 -0.10 -0.01 -0.14 -0.04 1.22 0.92 1r4pA1 THR 105 H -0.06 0.17 0.17 -0.55 8.28 8.01 1r4pA1 THR 105 HA -0.14 0.20 0.92 -0.75 4.39 4.61 1r4pA1 THR 105 HB -0.06 -0.04 0.15 -0.04 4.32 4.32 1r4pA1 THR 105 HG23 -0.27 -0.00 -0.18 -0.04 1.22 0.73 1r4pA1 VAL 106 H -0.42 0.94 0.35 -0.55 8.24 8.56 1r4pA1 VAL 106 HA -0.16 0.12 0.88 -0.75 4.13 4.21 1r4pA1 VAL 106 HB -0.53 -0.00 0.14 -0.04 2.12 1.69 1r4pA1 VAL 106 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1r4pA1 VAL 106 HG23 -0.28 -0.00 -0.16 -0.04 0.95 0.47 1r4pA1 SER 107 H -0.11 0.17 0.06 -0.55 8.46 8.03 1r4pA1 SER 107 HA -0.18 0.13 0.64 -0.75 4.49 4.32 1r4pA1 SER 107 HB2 -0.06 -0.05 0.14 -0.04 3.95 3.94 1r4pA1 SER 107 HB3 -0.05 0.06 0.00 -0.04 3.93 3.90 1r4pA1 MET 108 H -0.10 0.69 0.31 -0.55 8.47 8.83 1r4pA1 MET 108 HA 0.03 0.19 0.84 -0.75 4.52 4.83 1r4pA1 MET 108 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 1r4pA1 MET 108 HB3 0.07 -0.27 0.08 -0.04 2.03 1.87 1r4pA1 MET 108 HG2 0.10 0.00 -0.18 -0.04 2.63 2.51 1r4pA1 MET 108 HG3 -0.13 0.12 -0.07 -0.04 2.56 2.44 1r4pA1 MET 108 HE3 -0.66 -0.00 -0.41 -0.04 2.10 0.99 1r4pA1 THR 109 H 0.06 0.72 0.46 -0.55 8.28 8.97 1r4pA1 THR 109 HA 0.04 0.14 0.69 -0.75 4.39 4.50 1r4pA1 THR 109 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 1r4pA1 THR 109 HG23 0.03 0.03 0.04 -0.04 1.22 1.28 1r4pA1 THR 110 H 0.11 0.07 0.02 -0.55 8.28 7.94 1r4pA1 THR 110 HA 0.10 0.10 0.48 -0.75 4.39 4.31 1r4pA1 THR 110 HB 0.26 0.01 0.06 -0.04 4.32 4.61 1r4pA1 THR 110 HG23 0.15 0.10 -0.06 -0.04 1.22 1.37 1r4pA1 ASP 111 H 0.06 0.14 0.22 -0.55 8.40 8.26 1r4pA1 ASP 111 HA 0.14 -0.04 0.77 -0.75 4.63 4.74 1r4pA1 ASP 111 HB2 -0.03 -0.05 0.15 -0.04 2.71 2.74 1r4pA1 ASP 111 HB3 0.01 0.16 0.10 -0.04 2.70 2.92 1r4pA1 SER 112 H -0.10 0.11 0.15 -0.55 8.46 8.07 1r4pA1 SER 112 HA -1.54 0.18 0.30 -0.75 4.49 2.68 1r4pA1 SER 112 HB2 -0.46 0.16 0.12 -0.04 3.95 3.73 1r4pA1 SER 112 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1r4pA1 SER 113 H -0.19 -0.01 -0.25 -0.55 8.46 7.46 1r4pA1 SER 113 HA -0.29 0.17 0.37 -0.75 4.49 3.99 1r4pA1 SER 113 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.98 1r4pA1 SER 113 HB3 -0.12 0.11 0.12 -0.04 3.93 3.99 1r4pA1 TYR 114 H -0.11 0.22 0.20 -0.55 8.29 8.05 1r4pA1 TYR 114 HA -0.05 0.15 0.56 -0.75 4.56 4.47 1r4pA1 TYR 114 HB2 -0.01 -0.01 0.12 -0.04 3.06 3.13 1r4pA1 TYR 114 HB3 -0.01 0.01 0.01 -0.04 2.98 2.94 1r4pA1 TYR 114 HD2 0.00 -0.01 0.03 -0.04 7.15 7.14 1r4pA1 TYR 114 HE2 0.04 0.06 -0.01 -0.04 6.85 6.89 1r4pA1 THR 115 H 0.07 0.08 -0.11 -0.55 8.28 7.77 1r4pA1 THR 115 HA 0.05 0.11 0.40 -0.75 4.39 4.19 1r4pA1 THR 115 HB 0.01 -0.08 0.07 -0.04 4.32 4.29 1r4pA1 THR 115 HG23 0.02 0.03 -0.08 -0.04 1.22 1.14 1r4pA1 THR 116 H -0.01 0.01 -0.29 -0.55 8.28 7.44 1r4pA1 THR 116 HA 0.01 0.09 0.42 -0.75 4.39 4.16 1r4pA1 THR 116 HB -0.05 0.14 0.03 -0.04 4.32 4.41 1r4pA1 THR 116 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.08 1r4pA1 LEU 117 H -0.00 0.69 -0.09 -0.55 8.37 8.42 1r4pA1 LEU 117 HA 0.02 -0.01 0.32 -0.75 4.35 3.94 1r4pA1 LEU 117 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 1r4pA1 LEU 117 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 1r4pA1 LEU 117 HG -0.13 0.10 -0.06 -0.04 1.64 1.52 1r4pA1 LEU 117 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1r4pA1 LEU 117 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1r4pA1 GLN 118 H 0.05 0.64 -0.17 -0.55 8.47 8.44 1r4pA1 GLN 118 HA 0.01 0.15 0.46 -0.75 4.36 4.23 1r4pA1 GLN 118 HB2 0.02 0.09 0.12 -0.04 2.15 2.35 1r4pA1 GLN 118 HB3 -0.00 -0.06 -0.02 -0.04 2.02 1.89 1r4pA1 GLN 118 HG2 -0.03 0.10 0.14 -0.04 2.40 2.57 1r4pA1 GLN 118 HG3 0.04 0.03 0.13 -0.04 2.39 2.55 1r4pA1 GLN 118 HE21 -0.00 -0.05 -0.07 -0.04 6.97 6.81 1r4pA1 GLN 118 HE22 0.04 0.19 -0.24 -0.04 7.69 7.64 1r4pA1 ARG 119 H 0.02 0.39 -0.28 -0.55 8.46 8.04 1r4pA1 ARG 119 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1r4pA1 ARG 119 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1r4pA1 ARG 119 HB3 0.02 0.09 0.23 -0.04 1.80 2.09 1r4pA1 ARG 119 HG2 0.01 0.01 -0.26 -0.04 1.67 1.39 1r4pA1 ARG 119 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 1r4pA1 ARG 119 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1r4pA1 ARG 119 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1r4pA1 VAL 120 H 0.02 0.69 0.01 -0.55 8.24 8.41 1r4pA1 VAL 120 HA 0.02 0.02 0.31 -0.75 4.13 3.72 1r4pA1 VAL 120 HB 0.03 0.03 0.03 -0.04 2.12 2.18 1r4pA1 VAL 120 HG13 0.03 -0.02 -0.34 -0.04 0.97 0.60 1r4pA1 VAL 120 HG23 0.04 0.03 0.00 -0.04 0.95 0.97 1r4pA1 ALA 121 H 0.01 0.60 -0.30 -0.55 8.40 8.17 1r4pA1 ALA 121 HA -0.00 0.01 0.46 -0.75 4.34 4.05 1r4pA1 ALA 121 HB3 -0.00 -0.05 -0.08 -0.04 1.41 1.24 1r4pA1 ALA 122 H 0.00 0.34 -0.57 -0.55 8.40 7.63 1r4pA1 ALA 122 HA -0.00 -0.01 0.29 -0.75 4.34 3.87 1r4pA1 ALA 122 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1r4pA1 LEU 123 H -0.01 0.47 -0.12 -0.55 8.37 8.17 1r4pA1 LEU 123 HA -0.02 0.09 0.68 -0.75 4.35 4.35 1r4pA1 LEU 123 HB2 -0.02 0.18 -0.26 -0.04 1.64 1.50 1r4pA1 LEU 123 HB3 -0.02 -0.10 -0.12 -0.04 1.64 1.37 1r4pA1 LEU 123 HG -0.04 -0.02 -0.41 -0.04 1.64 1.14 1r4pA1 LEU 123 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 1r4pA1 LEU 123 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1r4pA1 GLU 124 H -0.03 0.19 0.03 -0.55 8.60 8.24 1r4pA1 GLU 124 HA -0.04 0.08 0.75 -0.75 4.29 4.32 1r4pA1 GLU 124 HB2 -0.04 0.12 0.05 -0.04 2.09 2.19 1r4pA1 GLU 124 HB3 -0.04 -0.11 0.02 -0.04 1.99 1.82 1r4pA1 GLU 124 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 1r4pA1 GLU 124 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.16 1r4pA1 ARG 125 H -0.09 0.11 0.11 -0.55 8.46 8.04 1r4pA1 ARG 125 HA -0.09 0.13 0.34 -0.75 4.34 3.96 1r4pA1 ARG 125 HB2 -0.18 -0.04 0.07 -0.04 1.90 1.70 1r4pA1 ARG 125 HB3 -0.17 0.01 -0.00 -0.04 1.80 1.59 1r4pA1 ARG 125 HG2 -0.17 0.07 -0.04 -0.04 1.67 1.48 1r4pA1 ARG 125 HG3 -0.21 -0.01 0.05 -0.04 1.67 1.47 1r4pA1 ARG 125 HD2 -0.51 0.03 -0.01 -0.04 3.22 2.69 1r4pA1 ARG 125 HD3 -0.93 0.01 0.01 -0.04 3.22 2.26 1r4pA1 SER 126 H -0.07 0.02 -0.18 -0.55 8.46 7.68 1r4pA1 SER 126 HA -0.08 0.09 0.32 -0.75 4.49 4.06 1r4pA1 SER 126 HB2 -0.05 -0.05 0.05 -0.04 3.95 3.86 1r4pA1 SER 126 HB3 -0.05 0.03 0.06 -0.04 3.93 3.92 1r4pA1 GLY 127 H -0.10 0.80 0.32 -0.55 8.43 8.91 1r4pA1 GLY 127 HA2 -0.09 -0.02 0.29 -0.51 4.01 3.67 1r4pA1 GLY 127 HA3 -0.06 0.08 0.64 -0.51 4.01 4.15 1r4pA1 MET 128 H -0.09 0.46 -0.29 -0.55 8.47 8.01 1r4pA1 MET 128 HA -0.06 0.02 0.42 -0.75 4.52 4.15 1r4pA1 MET 128 HB2 -0.06 0.19 0.04 -0.04 2.15 2.29 1r4pA1 MET 128 HB3 -0.06 -0.02 0.17 -0.04 2.03 2.07 1r4pA1 MET 128 HG2 -0.03 0.01 -0.41 -0.04 2.63 2.16 1r4pA1 MET 128 HG3 -0.04 0.00 -0.01 -0.04 2.56 2.47 1r4pA1 MET 128 HE3 -0.03 -0.02 -0.11 -0.04 2.10 1.90 1r4pA1 GLN 129 H -0.04 0.12 0.24 -0.55 8.47 8.24 1r4pA1 GLN 129 HA -0.06 0.37 1.07 -0.75 4.36 4.98 1r4pA1 GLN 129 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 1r4pA1 GLN 129 HB3 -0.01 -0.04 0.00 -0.04 2.02 1.94 1r4pA1 GLN 129 HG2 -0.06 0.02 -0.08 -0.04 2.40 2.24 1r4pA1 GLN 129 HG3 -0.05 0.12 0.03 -0.04 2.39 2.45 1r4pA1 GLN 129 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.86 1r4pA1 GLN 129 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 1r4pA1 ILE 130 H 0.13 0.73 0.34 -0.55 8.25 8.91 1r4pA1 ILE 130 HA 0.01 0.10 0.79 -0.75 4.18 4.33 1r4pA1 ILE 130 HB 0.38 -0.02 0.03 -0.04 1.89 2.24 1r4pA1 ILE 130 HG12 -0.02 0.10 -0.21 -0.04 1.49 1.31 1r4pA1 ILE 130 HG13 0.16 -0.02 -0.57 -0.04 1.21 0.75 1r4pA1 ILE 130 HG23 -0.16 0.01 -0.11 -0.04 0.93 0.63 1r4pA1 ILE 130 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 1r4pA1 SER 131 H 0.02 0.13 0.19 -0.55 8.46 8.25 1r4pA1 SER 131 HA 0.09 0.34 0.90 -0.75 4.49 5.07 1r4pA1 SER 131 HB2 0.04 0.14 0.20 -0.04 3.95 4.28 1r4pA1 SER 131 HB3 0.05 0.09 -0.03 -0.04 3.93 4.00 1r4pA1 ARG 132 H 0.01 0.44 0.21 -0.55 8.46 8.57 1r4pA1 ARG 132 HA -0.02 0.10 0.49 -0.75 4.34 4.15 1r4pA1 ARG 132 HB2 -0.01 0.21 0.22 -0.04 1.90 2.28 1r4pA1 ARG 132 HB3 0.01 -0.05 0.20 -0.04 1.80 1.92 1r4pA1 ARG 132 HG2 -0.01 -0.13 -0.09 -0.04 1.67 1.40 1r4pA1 ARG 132 HG3 -0.01 0.02 0.16 -0.04 1.67 1.80 1r4pA1 ARG 132 HD2 0.01 -0.07 0.07 -0.04 3.22 3.19 1r4pA1 ARG 132 HD3 0.02 0.07 0.15 -0.04 3.22 3.42 1r4pA1 HIS 133 H 0.09 0.18 -0.07 -0.55 8.41 8.07 1r4pA1 HIS 133 HA -0.06 0.09 0.41 -0.75 4.63 4.32 1r4pA1 HIS 133 HB2 -0.03 0.09 0.12 -0.04 3.26 3.41 1r4pA1 HIS 133 HB3 -0.03 -0.02 0.08 -0.04 3.20 3.19 1r4pA1 HIS 133 HD2 -0.03 0.01 -0.13 -0.04 6.97 6.77 1r4pA1 HIS 133 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1r4pA1 SER 134 H -0.01 0.06 -0.23 -0.55 8.46 7.73 1r4pA1 SER 134 HA -0.23 0.09 0.49 -0.75 4.49 4.09 1r4pA1 SER 134 HB2 -0.10 0.06 0.10 -0.04 3.95 3.97 1r4pA1 SER 134 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 1r4pA1 LEU 135 H -0.19 0.49 -0.29 -0.55 8.37 7.84 1r4pA1 LEU 135 HA -0.51 0.05 0.62 -0.75 4.35 3.76 1r4pA1 LEU 135 HB2 -0.28 0.16 0.17 -0.04 1.64 1.65 1r4pA1 LEU 135 HB3 -0.51 -0.04 -0.01 -0.04 1.64 1.04 1r4pA1 LEU 135 HG -0.27 0.08 -0.03 -0.04 1.64 1.38 1r4pA1 LEU 135 HD13 -0.47 0.00 -0.11 -0.04 0.93 0.32 1r4pA1 LEU 135 HD23 -1.00 -0.00 -0.12 -0.04 0.89 -0.27 1r4pA1 VAL 136 H -0.24 0.55 -0.06 -0.55 8.24 7.94 1r4pA1 VAL 136 HA -0.34 0.03 0.54 -0.75 4.13 3.60 1r4pA1 VAL 136 HB -0.33 0.12 0.18 -0.04 2.12 2.05 1r4pA1 VAL 136 HG13 -0.74 -0.02 -0.13 -0.04 0.97 0.04 1r4pA1 VAL 136 HG23 -0.25 0.03 -0.03 -0.04 0.95 0.66 1r4pA1 SER 137 H -0.33 0.60 -0.06 -0.55 8.46 8.12 1r4pA1 SER 137 HA -0.16 0.02 0.41 -0.75 4.49 4.00 1r4pA1 SER 137 HB2 -0.20 0.10 0.14 -0.04 3.95 3.95 1r4pA1 SER 137 HB3 -0.13 -0.03 0.01 -0.04 3.93 3.74 1r4pA1 SER 138 H -0.16 0.52 -0.31 -0.55 8.46 7.95 1r4pA1 SER 138 HA -0.07 -0.00 0.40 -0.75 4.49 4.06 1r4pA1 SER 138 HB2 -0.27 0.09 0.24 -0.04 3.95 3.97 1r4pA1 SER 138 HB3 -0.04 -0.07 0.12 -0.04 3.93 3.91 1r4pA1 TYR 139 H 0.12 0.60 -0.25 -0.55 8.29 8.22 1r4pA1 TYR 139 HA 0.04 -0.00 0.36 -0.75 4.56 4.21 1r4pA1 TYR 139 HB2 0.07 0.04 0.14 -0.04 3.06 3.27 1r4pA1 TYR 139 HB3 -0.18 0.16 0.27 -0.04 2.98 3.18 1r4pA1 TYR 139 HD2 -0.11 0.06 -0.04 -0.04 7.15 7.01 1r4pA1 TYR 139 HE2 0.19 -0.09 -0.07 -0.04 6.85 6.84 1r4pA1 LEU 140 H 0.01 0.64 -0.13 -0.55 8.37 8.35 1r4pA1 LEU 140 HA -0.13 -0.02 0.39 -0.75 4.35 3.83 1r4pA1 LEU 140 HB2 -0.05 0.13 0.16 -0.04 1.64 1.84 1r4pA1 LEU 140 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 1r4pA1 LEU 140 HG -0.05 0.26 0.10 -0.04 1.64 1.90 1r4pA1 LEU 140 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1r4pA1 LEU 140 HD23 0.25 -0.03 -0.01 -0.04 0.89 1.07 1r4pA1 ALA 141 H -0.07 0.63 -0.19 -0.55 8.40 8.21 1r4pA1 ALA 141 HA -0.04 -0.01 0.38 -0.75 4.34 3.93 1r4pA1 ALA 141 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1r4pA1 LEU 142 H -0.17 0.59 -0.15 -0.55 8.37 8.09 1r4pA1 LEU 142 HA -0.23 -0.03 0.37 -0.75 4.35 3.71 1r4pA1 LEU 142 HB2 -0.31 0.09 0.11 -0.04 1.64 1.49 1r4pA1 LEU 142 HB3 -0.47 -0.04 -0.01 -0.04 1.64 1.08 1r4pA1 LEU 142 HG -0.26 0.14 0.08 -0.04 1.64 1.55 1r4pA1 LEU 142 HD13 -0.38 -0.02 -0.14 -0.04 0.93 0.34 1r4pA1 LEU 142 HD23 -1.11 -0.01 -0.01 -0.04 0.89 -0.28 1r4pA1 MET 143 H -0.27 0.50 -0.18 -0.55 8.47 7.97 1r4pA1 MET 143 HA -0.04 0.04 0.51 -0.75 4.52 4.28 1r4pA1 MET 143 HB2 -0.20 0.07 0.09 -0.04 2.15 2.07 1r4pA1 MET 143 HB3 -0.06 -0.07 0.05 -0.04 2.03 1.92 1r4pA1 MET 143 HG2 -1.10 0.24 -0.01 -0.04 2.63 1.72 1r4pA1 MET 143 HG3 -0.57 -0.13 -0.05 -0.04 2.56 1.77 1r4pA1 MET 143 HE3 -0.07 0.06 -0.18 -0.04 2.10 1.87 1r4pA1 GLU 144 H -0.04 0.39 -0.29 -0.55 8.60 8.11 1r4pA1 GLU 144 HA -0.00 0.04 0.56 -0.75 4.29 4.14 1r4pA1 GLU 144 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 1r4pA1 GLU 144 HB3 0.00 -0.10 0.07 -0.04 1.99 1.92 1r4pA1 GLU 144 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1r4pA1 GLU 144 HG3 -0.01 0.10 0.02 -0.04 2.34 2.41 1r4pA1 PHE 145 H 0.09 0.23 -0.34 -0.55 8.34 7.77 1r4pA1 PHE 145 HA -0.09 -0.08 0.33 -0.75 4.62 4.02 1r4pA1 PHE 145 HB2 -0.12 -0.04 0.09 -0.04 3.15 3.04 1r4pA1 PHE 145 HB3 -0.14 0.19 0.09 -0.04 3.06 3.16 1r4pA1 PHE 145 HD2 -0.51 -0.02 -0.11 -0.04 7.28 6.60 1r4pA1 PHE 145 HE2 -0.22 0.08 -0.12 -0.04 7.38 7.08 1r4pA1 PHE 145 HZ -0.04 -0.16 -0.74 -0.04 7.32 6.34 1r4pA1 SER 146 H -0.98 0.35 0.30 -0.55 8.46 7.59 1r4pA1 SER 146 HA -0.35 0.13 0.67 -0.75 4.49 4.19 1r4pA1 SER 146 HB2 -0.13 -0.06 0.06 -0.04 3.95 3.78 1r4pA1 SER 146 HB3 -0.13 0.16 -0.14 -0.04 3.93 3.78 1r4pA1 GLY 147 H -0.11 0.17 0.09 -0.55 8.43 8.03 1r4pA1 GLY 147 HA2 -0.13 0.01 0.35 -0.51 4.01 3.73 1r4pA1 GLY 147 HA3 -0.34 0.28 1.10 -0.51 4.01 4.54 1r4pA1 ASN 148 H -0.00 0.16 0.16 -0.55 8.53 8.30 1r4pA1 ASN 148 HA 0.10 0.22 0.54 -0.75 4.76 4.87 1r4pA1 ASN 148 HB2 0.02 -0.03 0.11 -0.04 2.88 2.93 1r4pA1 ASN 148 HB3 0.02 0.08 0.21 -0.04 2.79 3.05 1r4pA1 ASN 148 HD21 -0.04 -0.07 0.05 -0.04 7.03 6.93 1r4pA1 ASN 148 HD22 -0.02 0.54 0.15 -0.04 7.74 8.37 1r4pA1 THR 149 H 0.13 0.17 -0.14 -0.55 8.28 7.89 1r4pA1 THR 149 HA 0.13 -0.02 0.99 -0.75 4.39 4.74 1r4pA1 THR 149 HB 0.08 0.01 0.07 -0.04 4.32 4.45 1r4pA1 THR 149 HG23 0.08 0.06 -0.07 -0.04 1.22 1.24 1r4pA1 MET 150 H 0.13 0.04 0.07 -0.55 8.47 8.16 1r4pA1 MET 150 HA -0.10 0.05 0.26 -0.75 4.52 3.98 1r4pA1 MET 150 HB2 0.07 -0.03 0.01 -0.04 2.15 2.16 1r4pA1 MET 150 HB3 -0.04 0.06 -0.09 -0.04 2.03 1.92 1r4pA1 MET 150 HG2 0.07 -0.07 -0.04 -0.04 2.63 2.55 1r4pA1 MET 150 HG3 0.27 0.04 -0.10 -0.04 2.56 2.73 1r4pA1 MET 150 HE3 -0.04 0.02 -0.30 -0.04 2.10 1.74 1r4pA1 THR 151 H 0.03 0.04 0.16 -0.55 8.28 7.96 1r4pA1 THR 151 HA 0.09 0.25 0.70 -0.75 4.39 4.67 1r4pA1 THR 151 HB 0.08 -0.06 0.16 -0.04 4.32 4.46 1r4pA1 THR 151 HG23 0.21 0.07 0.04 -0.04 1.22 1.50 1r4pA1 ARG 152 H 0.03 0.20 0.16 -0.55 8.46 8.29 1r4pA1 ARG 152 HA 0.01 0.27 0.21 -0.75 4.34 4.07 1r4pA1 ARG 152 HB2 0.01 0.09 0.18 -0.04 1.90 2.14 1r4pA1 ARG 152 HB3 0.01 -0.13 0.17 -0.04 1.80 1.81 1r4pA1 ARG 152 HG2 -0.01 -0.11 -0.18 -0.04 1.67 1.34 1r4pA1 ARG 152 HG3 0.00 0.19 -0.00 -0.04 1.67 1.82 1r4pA1 ARG 152 HD2 -0.00 0.13 -0.02 -0.04 3.22 3.29 1r4pA1 ARG 152 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 1r4pA1 ASP 153 H 0.01 0.11 -0.05 -0.55 8.40 7.93 1r4pA1 ASP 153 HA -0.03 0.15 0.38 -0.75 4.63 4.38 1r4pA1 ASP 153 HB2 0.00 -0.00 0.05 -0.04 2.71 2.71 1r4pA1 ASP 153 HB3 -0.03 0.04 0.00 -0.04 2.70 2.67 1r4pA1 ALA 154 H -0.04 0.05 -0.38 -0.55 8.40 7.48 1r4pA1 ALA 154 HA -0.19 0.12 0.42 -0.75 4.34 3.93 1r4pA1 ALA 154 HB3 -0.39 0.01 0.02 -0.04 1.41 1.01 1r4pA1 SER 155 H -0.06 0.56 -0.26 -0.55 8.46 8.15 1r4pA1 SER 155 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 1r4pA1 SER 155 HB2 -0.00 0.18 0.01 -0.04 3.95 4.10 1r4pA1 SER 155 HB3 0.02 0.06 0.05 -0.04 3.93 4.01 1r4pA1 ARG 156 H -0.04 0.56 -0.11 -0.55 8.46 8.32 1r4pA1 ARG 156 HA -0.02 0.04 0.37 -0.75 4.34 3.98 1r4pA1 ARG 156 HB2 -0.04 0.05 0.13 -0.04 1.90 2.00 1r4pA1 ARG 156 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.65 1r4pA1 ARG 156 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1r4pA1 ARG 156 HG3 -0.02 0.12 0.09 -0.04 1.67 1.81 1r4pA1 ARG 156 HD2 -0.02 -0.13 -0.09 -0.04 3.22 2.94 1r4pA1 ARG 156 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.06 1r4pA1 ALA 157 H -0.07 0.43 -0.34 -0.55 8.40 7.88 1r4pA1 ALA 157 HA -0.08 -0.01 0.43 -0.75 4.34 3.93 1r4pA1 ALA 157 HB3 -0.07 0.04 0.15 -0.04 1.41 1.49 1r4pA1 VAL 158 H -0.06 0.59 -0.16 -0.55 8.24 8.06 1r4pA1 VAL 158 HA 0.08 -0.01 0.43 -0.75 4.13 3.88 1r4pA1 VAL 158 HB 0.08 0.08 0.12 -0.04 2.12 2.35 1r4pA1 VAL 158 HG13 0.24 -0.02 -0.12 -0.04 0.97 1.03 1r4pA1 VAL 158 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.82 1r4pA1 LEU 159 H 0.02 0.70 -0.19 -0.55 8.37 8.36 1r4pA1 LEU 159 HA 0.14 -0.04 0.33 -0.75 4.35 4.03 1r4pA1 LEU 159 HB2 -0.01 0.17 0.11 -0.04 1.64 1.87 1r4pA1 LEU 159 HB3 -0.00 -0.08 -0.07 -0.04 1.64 1.45 1r4pA1 LEU 159 HG 0.06 0.12 -0.03 -0.04 1.64 1.75 1r4pA1 LEU 159 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.65 1r4pA1 LEU 159 HD23 0.15 -0.05 -0.03 -0.04 0.89 0.92 1r4pA1 ARG 160 H -0.06 0.53 -0.31 -0.55 8.46 8.07 1r4pA1 ARG 160 HA -0.11 0.02 0.32 -0.75 4.34 3.81 1r4pA1 ARG 160 HB2 -0.29 0.10 0.15 -0.04 1.90 1.82 1r4pA1 ARG 160 HB3 -0.35 -0.09 -0.03 -0.04 1.80 1.29 1r4pA1 ARG 160 HG2 -0.10 -0.03 -0.04 -0.04 1.67 1.47 1r4pA1 ARG 160 HG3 -0.10 0.27 0.06 -0.04 1.67 1.86 1r4pA1 ARG 160 HD2 -0.15 0.00 -0.04 -0.04 3.22 2.99 1r4pA1 ARG 160 HD3 -0.19 -0.13 -0.06 -0.04 3.22 2.80 1r4pA1 PHE 161 H 0.00 0.73 -0.01 -0.55 8.34 8.50 1r4pA1 PHE 161 HA -0.08 0.03 0.43 -0.75 4.62 4.24 1r4pA1 PHE 161 HB2 -0.06 0.12 0.12 -0.04 3.15 3.29 1r4pA1 PHE 161 HB3 -0.00 -0.05 -0.06 -0.04 3.06 2.91 1r4pA1 PHE 161 HD2 -0.08 0.04 -0.07 -0.04 7.28 7.12 1r4pA1 PHE 161 HE2 -0.27 -0.03 -0.15 -0.04 7.38 6.89 1r4pA1 PHE 161 HZ -0.16 0.02 -0.02 -0.04 7.32 7.12 1r4pA1 VAL 162 H 0.14 0.82 -0.12 -0.55 8.24 8.53 1r4pA1 VAL 162 HA 0.12 -0.04 0.45 -0.75 4.13 3.91 1r4pA1 VAL 162 HB 0.20 0.13 0.11 -0.04 2.12 2.52 1r4pA1 VAL 162 HG13 0.12 -0.02 -0.06 -0.04 0.97 0.97 1r4pA1 VAL 162 HG23 0.09 0.03 0.07 -0.04 0.95 1.09 1r4pA1 THR 163 H 0.05 0.50 -0.33 -0.55 8.28 7.95 1r4pA1 THR 163 HA 0.07 -0.04 0.36 -0.75 4.39 4.03 1r4pA1 THR 163 HB -0.08 0.18 0.09 -0.04 4.32 4.47 1r4pA1 THR 163 HG23 0.06 -0.03 -0.15 -0.04 1.22 1.06 1r4pA1 VAL 164 H -0.10 0.46 -0.21 -0.55 8.24 7.84 1r4pA1 VAL 164 HA -0.16 0.10 0.51 -0.75 4.13 3.82 1r4pA1 VAL 164 HB -0.43 -0.03 0.04 -0.04 2.12 1.66 1r4pA1 VAL 164 HG13 -1.27 0.01 -0.09 -0.04 0.97 -0.41 1r4pA1 VAL 164 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.78 1r4pA1 THR 165 H 0.10 0.23 -0.59 -0.55 8.28 7.47 1r4pA1 THR 165 HA 0.16 0.24 0.97 -0.75 4.39 5.00 1r4pA1 THR 165 HB 0.15 -0.00 -0.03 -0.04 4.32 4.40 1r4pA1 THR 165 HG23 0.38 -0.01 -0.15 -0.04 1.22 1.40 1r4pA1 ALA 166 H 0.07 0.16 0.18 -0.55 8.40 8.26 1r4pA1 ALA 166 HA -0.02 0.07 0.31 -0.75 4.34 3.95 1r4pA1 ALA 166 HB3 -0.03 0.03 0.15 -0.04 1.41 1.53 1r4pA1 GLU 167 H 0.05 0.59 0.01 -0.55 8.60 8.70 1r4pA1 GLU 167 HA -0.02 0.06 0.35 -0.75 4.29 3.92 1r4pA1 GLU 167 HB2 0.09 0.27 0.20 -0.04 2.09 2.61 1r4pA1 GLU 167 HB3 0.18 -0.08 0.06 -0.04 1.99 2.11 1r4pA1 GLU 167 HG2 0.16 0.06 -0.08 -0.04 2.34 2.44 1r4pA1 GLU 167 HG3 0.16 -0.06 -0.02 -0.04 2.34 2.38 1r4pA1 ALA 168 H 0.05 0.21 -0.45 -0.55 8.40 7.67 1r4pA1 ALA 168 HA 0.09 -0.02 0.39 -0.75 4.34 4.05 1r4pA1 ALA 168 HB3 0.10 0.03 -0.15 -0.04 1.41 1.35 1r4pA1 LEU 169 H -0.04 0.55 -0.30 -0.55 8.37 8.02 1r4pA1 LEU 169 HA -0.11 -0.00 0.35 -0.75 4.35 3.83 1r4pA1 LEU 169 HB2 -0.09 0.14 0.10 -0.04 1.64 1.75 1r4pA1 LEU 169 HB3 -0.09 -0.03 -0.12 -0.04 1.64 1.36 1r4pA1 LEU 169 HG -0.05 0.10 -0.06 -0.04 1.64 1.58 1r4pA1 LEU 169 HD13 0.08 -0.03 -0.19 -0.04 0.93 0.75 1r4pA1 LEU 169 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.65 1r4pA1 ARG 170 H -0.24 0.39 -0.23 -0.55 8.46 7.82 1r4pA1 ARG 170 HA -0.30 0.08 0.53 -0.75 4.34 3.89 1r4pA1 ARG 170 HB2 -0.77 0.04 0.18 -0.04 1.90 1.31 1r4pA1 ARG 170 HB3 -1.58 -0.05 0.06 -0.04 1.80 0.18 1r4pA1 ARG 170 HG2 -1.10 0.02 -0.04 -0.04 1.67 0.50 1r4pA1 ARG 170 HG3 -0.62 0.22 0.06 -0.04 1.67 1.30 1r4pA1 ARG 170 HD2 -0.67 -0.08 -0.01 -0.04 3.22 2.42 1r4pA1 ARG 170 HD3 -2.51 -0.07 0.01 -0.04 3.22 0.61 1r4pA1 PHE 171 H -0.06 0.65 -0.05 -0.55 8.34 8.33 1r4pA1 PHE 171 HA 0.04 0.08 1.29 -0.75 4.62 5.28 1r4pA1 PHE 171 HB2 0.02 0.00 0.23 -0.04 3.15 3.36 1r4pA1 PHE 171 HB3 0.06 -0.08 0.17 -0.04 3.06 3.17 1r4pA1 PHE 171 HD2 0.04 0.10 0.02 -0.04 7.28 7.40 1r4pA1 PHE 171 HE2 0.10 -0.03 -0.06 -0.04 7.38 7.35 1r4pA1 PHE 171 HZ 0.43 -0.01 -0.05 -0.04 7.32 7.64 1r4pA1 ARG 172 H 0.07 0.20 -0.19 -0.55 8.46 7.99 1r4pA1 ARG 172 HA 0.03 0.05 0.38 -0.75 4.34 4.04 1r4pA1 ARG 172 HB2 0.00 0.09 -0.20 -0.04 1.90 1.75 1r4pA1 ARG 172 HB3 0.03 0.08 -0.52 -0.04 1.80 1.36 1r4pA1 ARG 172 HG2 0.02 -0.05 -0.08 -0.04 1.67 1.51 1r4pA1 ARG 172 HG3 -0.00 -0.09 0.02 -0.04 1.67 1.55 1r4pA1 ARG 172 HD2 -0.02 0.45 -0.03 -0.04 3.22 3.59 1r4pA1 ARG 172 HD3 -0.01 -0.14 -0.06 -0.04 3.22 2.96 1r4pA1 GLN 173 H 0.18 0.45 -0.18 -0.55 8.47 8.37 1r4pA1 GLN 173 HA 0.09 0.15 0.46 -0.75 4.36 4.31 1r4pA1 GLN 173 HB2 0.12 0.07 0.19 -0.04 2.15 2.49 1r4pA1 GLN 173 HB3 0.13 -0.02 0.13 -0.04 2.02 2.22 1r4pA1 GLN 173 HG2 0.09 -0.07 -0.29 -0.04 2.40 2.08 1r4pA1 GLN 173 HG3 0.08 -0.01 0.02 -0.04 2.39 2.44 1r4pA1 GLN 173 HE21 0.01 -0.03 -0.19 -0.04 6.97 6.71 1r4pA1 GLN 173 HE22 0.03 -0.10 -0.14 -0.04 7.69 7.44 1r4pA1 ILE 174 H 0.18 0.28 -0.15 -0.55 8.25 8.01 1r4pA1 ILE 174 HA 0.12 -0.04 0.52 -0.75 4.18 4.02 1r4pA1 ILE 174 HB 0.17 0.24 0.01 -0.04 1.89 2.27 1r4pA1 ILE 174 HG12 0.13 -0.11 -0.01 -0.04 1.49 1.46 1r4pA1 ILE 174 HG13 0.09 -0.05 0.02 -0.04 1.21 1.23 1r4pA1 ILE 174 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.76 1r4pA1 ILE 174 HD13 0.08 0.04 -0.02 -0.04 0.88 0.94 1r4pA1 GLN 175 H 0.11 0.60 -0.08 -0.55 8.47 8.55 1r4pA1 GLN 175 HA 0.27 -0.00 0.36 -0.75 4.36 4.23 1r4pA1 GLN 175 HB2 0.01 0.14 0.05 -0.04 2.15 2.31 1r4pA1 GLN 175 HB3 0.05 0.11 0.20 -0.04 2.02 2.33 1r4pA1 GLN 175 HG2 0.06 -0.03 -0.35 -0.04 2.40 2.03 1r4pA1 GLN 175 HG3 -0.04 -0.08 -0.05 -0.04 2.39 2.18 1r4pA1 GLN 175 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.87 1r4pA1 GLN 175 HE22 -0.01 -0.04 -0.07 -0.04 7.69 7.53 1r4pA1 ARG 176 H 0.08 0.71 -0.22 -0.55 8.46 8.47 1r4pA1 ARG 176 HA 0.05 -0.03 0.28 -0.75 4.34 3.89 1r4pA1 ARG 176 HB2 0.04 0.08 0.11 -0.04 1.90 2.09 1r4pA1 ARG 176 HB3 0.06 0.10 0.17 -0.04 1.80 2.09 1r4pA1 ARG 176 HG2 0.04 -0.04 -0.24 -0.04 1.67 1.39 1r4pA1 ARG 176 HG3 0.03 -0.07 0.02 -0.04 1.67 1.61 1r4pA1 ARG 176 HD2 0.03 -0.07 -0.02 -0.04 3.22 3.11 1r4pA1 ARG 176 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 1r4pA1 GLU 177 H 0.09 0.59 -0.05 -0.55 8.60 8.68 1r4pA1 GLU 177 HA 0.09 0.03 0.53 -0.75 4.29 4.19 1r4pA1 GLU 177 HB2 0.25 0.02 0.18 -0.04 2.09 2.50 1r4pA1 GLU 177 HB3 0.37 -0.07 0.04 -0.04 1.99 2.30 1r4pA1 GLU 177 HG2 0.11 -0.05 0.06 -0.04 2.34 2.41 1r4pA1 GLU 177 HG3 0.11 0.13 0.12 -0.04 2.34 2.65 1r4pA1 PHE 178 H -0.04 0.75 -0.04 -0.55 8.34 8.46 1r4pA1 PHE 178 HA -0.52 -0.03 0.36 -0.75 4.62 3.67 1r4pA1 PHE 178 HB2 -0.91 -0.06 0.03 -0.04 3.15 2.17 1r4pA1 PHE 178 HB3 -0.23 0.19 0.08 -0.04 3.06 3.06 1r4pA1 PHE 178 HD2 -0.42 0.03 -0.09 -0.04 7.28 6.76 1r4pA1 PHE 178 HE2 -0.23 -0.02 -0.21 -0.04 7.38 6.88 1r4pA1 PHE 178 HZ -0.11 -0.01 -0.21 -0.04 7.32 6.95 1r4pA1 ARG 179 H -0.04 0.65 -0.21 -0.55 8.46 8.32 1r4pA1 ARG 179 HA -0.62 -0.01 0.22 -0.75 4.34 3.18 1r4pA1 ARG 179 HB2 0.02 -0.18 0.10 -0.04 1.90 1.80 1r4pA1 ARG 179 HB3 0.22 0.14 0.13 -0.04 1.80 2.25 1r4pA1 ARG 179 HG2 0.02 0.30 0.15 -0.04 1.67 2.09 1r4pA1 ARG 179 HG3 -0.03 -0.09 -0.18 -0.04 1.67 1.33 1r4pA1 ARG 179 HD2 0.04 -0.16 -0.03 -0.04 3.22 3.03 1r4pA1 ARG 179 HD3 0.11 0.03 -0.05 -0.04 3.22 3.26 1r4pA1 GLN 180 H -0.15 0.40 -0.55 -0.55 8.47 7.62 1r4pA1 GLN 180 HA -0.10 -0.04 0.44 -0.75 4.36 3.90 1r4pA1 GLN 180 HB2 -0.04 0.20 0.09 -0.04 2.15 2.36 1r4pA1 GLN 180 HB3 -0.05 -0.08 0.02 -0.04 2.02 1.87 1r4pA1 GLN 180 HG2 -0.02 0.22 0.11 -0.04 2.40 2.66 1r4pA1 GLN 180 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.37 1r4pA1 GLN 180 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.86 1r4pA1 GLN 180 HE22 -0.01 0.08 0.01 -0.04 7.69 7.74 1r4pA1 ALA 181 H -0.40 0.56 -0.20 -0.55 8.40 7.82 1r4pA1 ALA 181 HA -0.12 0.11 0.28 -0.75 4.34 3.86 1r4pA1 ALA 181 HB3 -0.30 -0.05 0.09 -0.04 1.41 1.11 1r4pA1 LEU 182 H -0.36 0.47 -0.57 -0.55 8.37 7.37 1r4pA1 LEU 182 HA -0.12 0.12 0.76 -0.75 4.35 4.36 1r4pA1 LEU 182 HB2 -0.18 0.06 -0.05 -0.04 1.64 1.43 1r4pA1 LEU 182 HB3 -0.09 0.00 -0.06 -0.04 1.64 1.45 1r4pA1 LEU 182 HG -0.65 0.00 -0.11 -0.04 1.64 0.84 1r4pA1 LEU 182 HD13 -0.33 -0.02 -0.11 -0.04 0.93 0.43 1r4pA1 LEU 182 HD23 0.13 0.07 -0.07 -0.04 0.89 0.98 1r4pA1 SER 183 H -0.11 0.52 -0.16 -0.55 8.46 8.16 1r4pA1 SER 183 HA -0.06 0.01 0.57 -0.75 4.49 4.27 1r4pA1 SER 183 HB2 -0.04 -0.10 0.21 -0.04 3.95 3.98 1r4pA1 SER 183 HB3 -0.06 0.10 0.22 -0.04 3.93 4.15 1r4pA1 GLU 184 H -0.03 0.10 0.23 -0.55 8.60 8.35 1r4pA1 GLU 184 HA -0.03 0.14 0.41 -0.75 4.29 4.05 1r4pA1 GLU 184 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.13 1r4pA1 GLU 184 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 1r4pA1 GLU 184 HG2 -0.02 -0.03 0.17 -0.04 2.34 2.41 1r4pA1 GLU 184 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.38 1r4pA1 THR 185 H -0.03 -0.00 -0.36 -0.55 8.28 7.34 1r4pA1 THR 185 HA -0.02 0.11 0.55 -0.75 4.39 4.28 1r4pA1 THR 185 HB -0.02 -0.01 0.06 -0.04 4.32 4.32 1r4pA1 THR 185 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 1r4pA1 ALA 186 H -0.04 0.47 -0.33 -0.55 8.40 7.96 1r4pA1 ALA 186 HA -0.04 0.24 0.39 -0.75 4.34 4.18 1r4pA1 ALA 186 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1r4pA1 PRO 187 HA -0.01 0.10 0.48 -0.51 4.44 4.49 1r4pA1 PRO 187 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 1r4pA1 PRO 187 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 1r4pA1 PRO 187 HG2 -0.05 -0.04 -0.50 -0.04 2.03 1.40 1r4pA1 PRO 187 HG3 -0.04 0.00 -0.19 -0.04 2.03 1.76 1r4pA1 PRO 187 HD2 -0.07 0.14 0.18 -0.04 3.68 3.89 1r4pA1 PRO 187 HD3 -0.04 -0.06 -0.07 -0.04 3.65 3.43 1r4pA1 VAL 188 H -0.00 0.12 0.16 -0.55 8.24 7.97 1r4pA1 VAL 188 HA 0.04 0.17 0.92 -0.75 4.13 4.51 1r4pA1 VAL 188 HB -0.00 -0.03 0.09 -0.04 2.12 2.13 1r4pA1 VAL 188 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 1r4pA1 VAL 188 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.86 1r4pA1 TYR 189 H 0.20 0.68 0.37 -0.55 8.29 8.99 1r4pA1 TYR 189 HA 0.01 0.10 0.72 -0.75 4.56 4.64 1r4pA1 TYR 189 HB2 0.06 0.06 0.12 -0.04 3.06 3.26 1r4pA1 TYR 189 HB3 0.23 0.13 0.26 -0.04 2.98 3.55 1r4pA1 TYR 189 HD2 0.10 0.03 -0.22 -0.04 7.15 7.02 1r4pA1 TYR 189 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.70 1r4pA1 THR 190 H -0.31 0.21 0.11 -0.55 8.28 7.73 1r4pA1 THR 190 HA -0.29 0.33 1.02 -0.75 4.39 4.69 1r4pA1 THR 190 HB -0.17 -0.07 0.06 -0.04 4.32 4.10 1r4pA1 THR 190 HG23 -0.14 0.05 -0.24 -0.04 1.22 0.85 1r4pA1 MET 191 H -0.38 0.92 0.15 -0.55 8.47 8.62 1r4pA1 MET 191 HA -0.42 -0.03 0.60 -0.75 4.52 3.92 1r4pA1 MET 191 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 1r4pA1 MET 191 HB3 -0.12 0.18 0.27 -0.04 2.03 2.32 1r4pA1 MET 191 HG2 -0.06 -0.02 -0.21 -0.04 2.63 2.29 1r4pA1 MET 191 HG3 0.06 -0.09 -0.00 -0.04 2.56 2.48 1r4pA1 MET 191 HE3 0.01 -0.01 -0.18 -0.04 2.10 1.88 1r4pA1 THR 192 H -0.09 0.08 0.24 -0.55 8.28 7.97 1r4pA1 THR 192 HA -0.09 0.27 0.62 -0.75 4.39 4.43 1r4pA1 THR 192 HB -0.04 0.00 0.19 -0.04 4.32 4.43 1r4pA1 THR 192 HG23 -0.06 0.08 0.06 -0.04 1.22 1.26 1r4pA1 PRO 193 HA -0.05 0.08 0.47 -0.51 4.44 4.43 1r4pA1 PRO 193 HB2 -0.03 0.04 0.06 -0.04 2.28 2.31 1r4pA1 PRO 193 HB3 -0.03 0.08 0.09 -0.04 2.02 2.11 1r4pA1 PRO 193 HG2 -0.03 0.10 0.09 -0.04 2.03 2.14 1r4pA1 PRO 193 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 1r4pA1 PRO 193 HD2 -0.04 0.11 0.24 -0.04 3.68 3.95 1r4pA1 PRO 193 HD3 -0.06 0.23 0.22 -0.04 3.65 4.00 1r4pA1 GLY 194 H -0.04 0.16 -0.14 -0.55 8.43 7.87 1r4pA1 GLY 194 HA2 -0.04 0.11 0.37 -0.51 4.01 3.94 1r4pA1 GLY 194 HA3 -0.03 0.10 0.24 -0.51 4.01 3.82 1r4pA1 ASP 195 H -0.03 0.00 -0.27 -0.55 8.40 7.55 1r4pA1 ASP 195 HA -0.06 0.09 0.40 -0.75 4.63 4.30 1r4pA1 ASP 195 HB2 -0.01 0.13 0.12 -0.04 2.71 2.90 1r4pA1 ASP 195 HB3 0.04 0.06 -0.06 -0.04 2.70 2.70 1r4pA1 VAL 196 H -0.06 0.57 -0.19 -0.55 8.24 8.01 1r4pA1 VAL 196 HA -0.09 0.02 0.38 -0.75 4.13 3.69 1r4pA1 VAL 196 HB -0.06 0.12 0.14 -0.04 2.12 2.27 1r4pA1 VAL 196 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.71 1r4pA1 VAL 196 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.66 1r4pA1 ASP 197 H -0.06 0.64 -0.12 -0.55 8.40 8.32 1r4pA1 ASP 197 HA -0.02 -0.01 0.35 -0.75 4.63 4.19 1r4pA1 ASP 197 HB2 -0.05 0.07 0.16 -0.04 2.71 2.84 1r4pA1 ASP 197 HB3 -0.04 -0.03 -0.08 -0.04 2.70 2.50 1r4pA1 LEU 198 H -0.16 0.54 -0.24 -0.55 8.37 7.97 1r4pA1 LEU 198 HA -0.16 -0.00 0.38 -0.75 4.35 3.81 1r4pA1 LEU 198 HB2 -0.59 0.14 0.17 -0.04 1.64 1.32 1r4pA1 LEU 198 HB3 -1.70 -0.01 -0.05 -0.04 1.64 -0.16 1r4pA1 LEU 198 HG -0.16 0.11 0.05 -0.04 1.64 1.60 1r4pA1 LEU 198 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.73 1r4pA1 LEU 198 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1r4pA1 THR 199 H -0.19 0.49 -0.15 -0.55 8.28 7.89 1r4pA1 THR 199 HA 0.24 0.06 0.39 -0.75 4.39 4.32 1r4pA1 THR 199 HB 0.23 -0.06 0.10 -0.04 4.32 4.56 1r4pA1 THR 199 HG23 0.00 0.08 0.06 -0.04 1.22 1.32 1r4pA1 LEU 200 H 0.04 0.40 -0.38 -0.55 8.37 7.89 1r4pA1 LEU 200 HA 0.19 0.04 0.48 -0.75 4.35 4.30 1r4pA1 LEU 200 HB2 0.05 0.11 0.09 -0.04 1.64 1.85 1r4pA1 LEU 200 HB3 0.08 -0.07 0.09 -0.04 1.64 1.71 1r4pA1 LEU 200 HG 0.03 0.22 -0.01 -0.04 1.64 1.84 1r4pA1 LEU 200 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.79 1r4pA1 LEU 200 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.92 1r4pA1 ASN 201 H 0.17 0.51 -0.37 -0.55 8.53 8.29 1r4pA1 ASN 201 HA 0.15 0.12 0.90 -0.75 4.76 5.19 1r4pA1 ASN 201 HB2 0.10 0.19 0.13 -0.04 2.88 3.26 1r4pA1 ASN 201 HB3 0.12 -0.13 0.17 -0.04 2.79 2.91 1r4pA1 ASN 201 HD21 0.03 -0.12 -0.05 -0.04 7.03 6.86 1r4pA1 ASN 201 HD22 0.03 0.67 0.06 -0.04 7.74 8.46 1r4pA1 TRP 202 H 0.49 0.31 -0.23 -0.55 7.97 8.00 1r4pA1 TRP 202 HA 0.35 0.06 0.32 -0.75 4.62 4.59 1r4pA1 TRP 202 HB2 0.46 0.10 0.16 -0.04 3.23 3.91 1r4pA1 TRP 202 HB3 0.20 -0.01 0.12 -0.04 3.23 3.50 1r4pA1 TRP 202 HD1 -0.13 -0.04 0.06 -0.04 7.22 7.07 1r4pA1 TRP 202 HE1 -0.27 0.79 0.42 -0.04 10.20 11.11 1r4pA1 TRP 202 HE3 0.05 -0.05 -0.03 -0.04 7.59 7.52 1r4pA1 TRP 202 HZ2 -0.10 0.06 -0.39 -0.04 7.44 6.97 1r4pA1 TRP 202 HZ3 -0.24 0.04 0.03 -0.04 7.13 6.93 1r4pA1 TRP 202 HH2 -0.10 0.02 -0.24 -0.04 7.19 6.83 1r4pA1 GLY 203 H 0.26 0.15 -0.11 -0.55 8.43 8.18 1r4pA1 GLY 203 HA2 -0.33 0.01 0.38 -0.51 4.01 3.56 1r4pA1 GLY 203 HA3 -0.01 0.33 0.28 -0.51 4.01 4.10 1r4pA1 ARG 204 H 0.08 0.07 -0.28 -0.55 8.46 7.78 1r4pA1 ARG 204 HA 0.02 0.15 0.45 -0.75 4.34 4.21 1r4pA1 ARG 204 HB2 0.08 0.08 0.12 -0.04 1.90 2.14 1r4pA1 ARG 204 HB3 0.06 -0.10 0.02 -0.04 1.80 1.73 1r4pA1 ARG 204 HG2 0.05 0.00 -0.00 -0.04 1.67 1.68 1r4pA1 ARG 204 HG3 0.07 0.02 0.01 -0.04 1.67 1.73 1r4pA1 ARG 204 HD2 0.07 0.03 0.01 -0.04 3.22 3.29 1r4pA1 ARG 204 HD3 0.08 0.02 0.05 -0.04 3.22 3.33 1r4pA1 ILE 205 H 0.10 0.76 -0.04 -0.55 8.25 8.52 1r4pA1 ILE 205 HA 0.10 -0.05 0.46 -0.75 4.18 3.94 1r4pA1 ILE 205 HB 0.23 0.16 0.16 -0.04 1.89 2.40 1r4pA1 ILE 205 HG12 0.23 -0.09 -0.00 -0.04 1.49 1.59 1r4pA1 ILE 205 HG13 0.17 0.02 0.06 -0.04 1.21 1.42 1r4pA1 ILE 205 HG23 0.24 -0.02 -0.15 -0.04 0.93 0.96 1r4pA1 ILE 205 HD13 0.40 -0.01 -0.10 -0.04 0.88 1.13 1r4pA1 SER 206 H -0.16 0.60 -0.18 -0.55 8.46 8.17 1r4pA1 SER 206 HA -0.15 -0.02 0.34 -0.75 4.49 3.91 1r4pA1 SER 206 HB2 -0.36 0.19 0.18 -0.04 3.95 3.92 1r4pA1 SER 206 HB3 -0.34 0.09 0.06 -0.04 3.93 3.69 1r4pA1 ASN 207 H -0.06 0.40 -0.29 -0.55 8.53 8.04 1r4pA1 ASN 207 HA -0.03 0.05 0.59 -0.75 4.76 4.62 1r4pA1 ASN 207 HB2 -0.03 0.18 0.24 -0.04 2.88 3.24 1r4pA1 ASN 207 HB3 0.01 -0.02 0.10 -0.04 2.79 2.83 1r4pA1 ASN 207 HD21 0.01 -0.09 -0.09 -0.04 7.03 6.82 1r4pA1 ASN 207 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 1r4pA1 VAL 208 H 0.02 0.34 -0.22 -0.55 8.24 7.83 1r4pA1 VAL 208 HA 0.05 0.09 0.74 -0.75 4.13 4.26 1r4pA1 VAL 208 HB 0.06 0.08 0.15 -0.04 2.12 2.37 1r4pA1 VAL 208 HG13 0.08 -0.04 -0.28 -0.04 0.97 0.68 1r4pA1 VAL 208 HG23 0.06 0.03 0.02 -0.04 0.95 1.02 1r4pA1 LEU 209 H 0.03 0.65 0.09 -0.55 8.37 8.59 1r4pA1 LEU 209 HA 0.07 -0.07 0.29 -0.75 4.35 3.88 1r4pA1 LEU 209 HB2 0.00 0.13 0.01 -0.04 1.64 1.74 1r4pA1 LEU 209 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 1r4pA1 LEU 209 HG 0.08 0.15 0.06 -0.04 1.64 1.88 1r4pA1 LEU 209 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1r4pA1 LEU 209 HD23 -0.02 -0.04 -0.06 -0.04 0.89 0.73 1r4pA1 PRO 210 HA 0.06 0.02 0.43 -0.51 4.44 4.44 1r4pA1 PRO 210 HB2 0.03 0.06 -0.12 -0.04 2.28 2.21 1r4pA1 PRO 210 HB3 0.03 -0.04 0.05 -0.04 2.02 2.01 1r4pA1 PRO 210 HG2 -0.00 0.08 0.03 -0.04 2.03 2.10 1r4pA1 PRO 210 HG3 0.00 -0.03 -0.01 -0.04 2.03 1.96 1r4pA1 PRO 210 HD2 0.01 0.13 -0.67 -0.04 3.68 3.11 1r4pA1 PRO 210 HD3 -0.00 0.08 -0.06 -0.04 3.65 3.62 1r4pA1 GLU 211 H 0.06 0.55 -0.46 -0.55 8.60 8.21 1r4pA1 GLU 211 HA 0.01 0.12 0.64 -0.75 4.29 4.31 1r4pA1 GLU 211 HB2 0.06 0.04 -0.05 -0.04 2.09 2.10 1r4pA1 GLU 211 HB3 0.02 -0.11 0.05 -0.04 1.99 1.91 1r4pA1 GLU 211 HG2 0.04 0.17 0.02 -0.04 2.34 2.53 1r4pA1 GLU 211 HG3 0.04 -0.13 0.02 -0.04 2.34 2.23 1r4pA1 TYR 212 H 0.17 0.39 -0.28 -0.55 8.29 8.02 1r4pA1 TYR 212 HA -0.01 -0.10 0.42 -0.75 4.56 4.12 1r4pA1 TYR 212 HB2 0.02 -0.01 0.09 -0.04 3.06 3.11 1r4pA1 TYR 212 HB3 0.02 0.17 0.08 -0.04 2.98 3.20 1r4pA1 TYR 212 HD2 0.03 0.10 -0.11 -0.04 7.15 7.14 1r4pA1 TYR 212 HE2 0.02 0.16 -0.06 -0.04 6.85 6.93 1r4pA1 ARG 213 H -0.49 -0.02 0.10 -0.55 8.46 7.49 1r4pA1 ARG 213 HA -0.40 0.23 0.78 -0.75 4.34 4.20 1r4pA1 ARG 213 HB2 -0.21 -0.06 0.08 -0.04 1.90 1.66 1r4pA1 ARG 213 HB3 -0.24 -0.02 0.19 -0.04 1.80 1.68 1r4pA1 ARG 213 HG2 -0.23 0.23 -0.58 -0.04 1.67 1.04 1r4pA1 ARG 213 HG3 -0.21 -0.06 -0.05 -0.04 1.67 1.31 1r4pA1 ARG 213 HD2 -0.68 -0.09 0.03 -0.04 3.22 2.44 1r4pA1 ARG 213 HD3 -1.11 0.18 0.08 -0.04 3.22 2.32 1r4pA1 GLY 214 H -1.87 0.13 -0.03 -0.55 8.43 6.11 1r4pA1 GLY 214 HA2 -0.35 0.03 0.30 -0.51 4.01 3.48 1r4pA1 GLY 214 HA3 -0.21 0.13 0.44 -0.51 4.01 3.87 1r4pA1 GLU 215 H -0.55 -0.12 -0.09 -0.55 8.60 7.29 1r4pA1 GLU 215 HA -0.04 0.09 0.43 -0.75 4.29 4.02 1r4pA1 GLU 215 HB2 0.09 -0.00 0.04 -0.04 2.09 2.17 1r4pA1 GLU 215 HB3 0.06 0.13 -0.13 -0.04 1.99 2.01 1r4pA1 GLU 215 HG2 0.03 -0.03 -0.22 -0.04 2.34 2.07 1r4pA1 GLU 215 HG3 -0.03 0.04 -0.10 -0.04 2.34 2.22 1r4pA1 ASP 216 H 0.05 0.35 0.31 -0.55 8.40 8.56 1r4pA1 ASP 216 HA 0.07 0.05 0.46 -0.75 4.63 4.46 1r4pA1 ASP 216 HB2 0.05 0.21 0.17 -0.04 2.71 3.10 1r4pA1 ASP 216 HB3 0.05 -0.04 0.20 -0.04 2.70 2.87 1r4pA1 GLY 217 H 0.11 0.10 -0.37 -0.55 8.43 7.73 1r4pA1 GLY 217 HA2 0.07 0.12 0.33 -0.51 4.01 4.02 1r4pA1 GLY 217 HA3 0.01 0.04 0.47 -0.51 4.01 4.01 1r4pA1 VAL 218 H -0.02 0.63 0.36 -0.55 8.24 8.66 1r4pA1 VAL 218 HA -0.05 0.27 0.97 -0.75 4.13 4.56 1r4pA1 VAL 218 HB 0.24 -0.09 0.04 -0.04 2.12 2.28 1r4pA1 VAL 218 HG13 0.08 0.01 -0.17 -0.04 0.97 0.84 1r4pA1 VAL 218 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 1r4pA1 ARG 219 H -0.33 0.78 0.34 -0.55 8.46 8.70 1r4pA1 ARG 219 HA -0.42 0.34 1.06 -0.75 4.34 4.57 1r4pA1 ARG 219 HB2 -1.95 -0.08 0.08 -0.04 1.90 -0.09 1r4pA1 ARG 219 HB3 -1.15 0.05 -0.03 -0.04 1.80 0.63 1r4pA1 ARG 219 HG2 -0.73 -0.10 -0.56 -0.04 1.67 0.23 1r4pA1 ARG 219 HG3 -1.57 -0.01 -0.17 -0.04 1.67 -0.12 1r4pA1 ARG 219 HD2 -0.40 0.11 0.10 -0.04 3.22 2.99 1r4pA1 ARG 219 HD3 -0.32 -0.04 -0.10 -0.04 3.22 2.71 1r4pA1 VAL 220 H -0.21 0.81 0.08 -0.55 8.24 8.37 1r4pA1 VAL 220 HA 0.03 0.02 0.95 -0.75 4.13 4.37 1r4pA1 VAL 220 HB -0.04 -0.00 0.08 -0.04 2.12 2.12 1r4pA1 VAL 220 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1r4pA1 VAL 220 HG23 0.03 0.00 -0.22 -0.04 0.95 0.72 1r4pA1 GLY 221 H 0.13 0.09 0.07 -0.55 8.43 8.17 1r4pA1 GLY 221 HA2 0.12 0.06 0.32 -0.51 4.01 4.00 1r4pA1 GLY 221 HA3 0.06 0.01 0.43 -0.51 4.01 4.00 1r4pA1 ARG 222 H 0.01 0.12 0.22 -0.55 8.46 8.26 1r4pA1 ARG 222 HA -0.01 0.13 0.49 -0.75 4.34 4.19 1r4pA1 ARG 222 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 1r4pA1 ARG 222 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 1r4pA1 ARG 222 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 1r4pA1 ARG 222 HG3 0.02 -0.08 0.03 -0.04 1.67 1.61 1r4pA1 ARG 222 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1r4pA1 ARG 222 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1r4pA1 ILE 223 H -0.09 0.57 -0.28 -0.55 8.25 7.91 1r4pA1 ILE 223 HA -0.22 0.09 0.58 -0.75 4.18 3.89 1r4pA1 ILE 223 HB -0.22 0.01 0.10 -0.04 1.89 1.74 1r4pA1 ILE 223 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.39 1r4pA1 ILE 223 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.13 1r4pA1 ILE 223 HG23 -0.65 -0.00 -0.17 -0.04 0.93 0.07 1r4pA1 ILE 223 HD13 -0.08 0.01 -0.28 -0.04 0.88 0.48 1r4pA1 SER 224 H -0.37 0.23 0.19 -0.55 8.46 7.97 1r4pA1 SER 224 HA -0.39 0.35 1.06 -0.75 4.49 4.75 1r4pA1 SER 224 HB2 -0.18 0.00 -0.01 -0.04 3.95 3.71 1r4pA1 SER 224 HB3 -0.21 0.05 -0.20 -0.04 3.93 3.53 1r4pA1 PHE 225 H -0.16 0.73 0.31 -0.55 8.34 8.67 1r4pA1 PHE 225 HA -0.04 0.12 0.83 -0.75 4.62 4.77 1r4pA1 PHE 225 HB2 -0.10 -0.02 0.12 -0.04 3.15 3.11 1r4pA1 PHE 225 HB3 -0.08 -0.05 -0.03 -0.04 3.06 2.87 1r4pA1 PHE 225 HD2 -0.05 -0.01 -0.11 -0.04 7.28 7.07 1r4pA1 PHE 225 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 1r4pA1 PHE 225 HZ 0.09 0.01 -0.10 -0.04 7.32 7.28 1r4pA1 ASN 226 H 0.10 0.14 0.11 -0.55 8.53 8.33 1r4pA1 ASN 226 HA 0.04 0.28 1.03 -0.75 4.76 5.36 1r4pA1 ASN 226 HB2 0.04 -0.06 0.08 -0.04 2.88 2.90 1r4pA1 ASN 226 HB3 0.03 0.06 0.19 -0.04 2.79 3.03 1r4pA1 ASN 226 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1r4pA1 ASN 226 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1r4pA1 ASN 227 H 0.06 0.17 -0.06 -0.55 8.53 8.16 1r4pA1 ASN 227 HA 0.08 0.26 0.39 -0.75 4.76 4.74 1r4pA1 ASN 227 HB2 0.04 -0.10 0.11 -0.04 2.88 2.89 1r4pA1 ASN 227 HB3 0.04 0.34 0.10 -0.04 2.79 3.23 1r4pA1 ASN 227 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 1r4pA1 ASN 227 HD22 0.03 0.22 -0.19 -0.04 7.74 7.76 1r4pA1 ILE 228 H 0.06 0.27 0.13 -0.55 8.25 8.16 1r4pA1 ILE 228 HA -0.13 0.10 0.35 -0.75 4.18 3.75 1r4pA1 ILE 228 HB 0.12 0.09 0.11 -0.04 1.89 2.16 1r4pA1 ILE 228 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.34 1r4pA1 ILE 228 HG13 -0.07 0.02 0.07 -0.04 1.21 1.19 1r4pA1 ILE 228 HG23 0.03 0.01 -0.00 -0.04 0.93 0.93 1r4pA1 ILE 228 HD13 0.09 0.02 -0.01 -0.04 0.88 0.93 1r4pA1 SER 229 H -0.00 0.11 -0.19 -0.55 8.46 7.83 1r4pA1 SER 229 HA -0.03 0.15 0.36 -0.75 4.49 4.21 1r4pA1 SER 229 HB2 -0.00 0.06 0.00 -0.04 3.95 3.97 1r4pA1 SER 229 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 1r4pA1 ALA 230 H -0.01 0.10 -0.35 -0.55 8.40 7.59 1r4pA1 ALA 230 HA 0.02 0.11 0.45 -0.75 4.34 4.17 1r4pA1 ALA 230 HB3 0.12 0.02 0.11 -0.04 1.41 1.61 1r4pA1 ILE 231 H -0.20 0.31 -0.18 -0.55 8.25 7.63 1r4pA1 ILE 231 HA -1.20 0.03 0.43 -0.75 4.18 2.68 1r4pA1 ILE 231 HB -0.33 0.11 0.16 -0.04 1.89 1.79 1r4pA1 ILE 231 HG12 -0.63 -0.03 -0.04 -0.04 1.49 0.75 1r4pA1 ILE 231 HG13 -0.29 0.05 -0.01 -0.04 1.21 0.92 1r4pA1 ILE 231 HG23 -0.45 0.02 -0.12 -0.04 0.93 0.34 1r4pA1 ILE 231 HD13 -0.69 0.00 -0.11 -0.04 0.88 0.03 1r4pA1 LEU 232 H -0.16 0.61 -0.04 -0.55 8.37 8.24 1r4pA1 LEU 232 HA -0.11 0.22 0.31 -0.75 4.35 4.02 1r4pA1 LEU 232 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 1r4pA1 LEU 232 HB3 -0.05 0.00 -0.11 -0.04 1.64 1.44 1r4pA1 LEU 232 HG -0.09 -0.03 -0.04 -0.04 1.64 1.43 1r4pA1 LEU 232 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1r4pA1 LEU 232 HD23 -0.06 0.05 -0.25 -0.04 0.89 0.59 1r4pA1 GLY 233 H -0.07 0.54 -0.30 -0.55 8.43 8.07 1r4pA1 GLY 233 HA2 -0.00 0.04 0.35 -0.51 4.01 3.88 1r4pA1 GLY 233 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 1r4pA1 THR 234 H -0.08 0.32 -0.76 -0.55 8.28 7.22 1r4pA1 THR 234 HA 0.11 0.07 1.01 -0.75 4.39 4.84 1r4pA1 THR 234 HB -0.10 0.10 0.16 -0.04 4.32 4.44 1r4pA1 THR 234 HG23 0.37 -0.05 -0.08 -0.04 1.22 1.41 1r4pA1 VAL 235 H -0.09 0.80 0.26 -0.55 8.24 8.66 1r4pA1 VAL 235 HA 0.17 0.10 1.04 -0.75 4.13 4.68 1r4pA1 VAL 235 HB -0.09 0.03 0.09 -0.04 2.12 2.10 1r4pA1 VAL 235 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 1r4pA1 VAL 235 HG23 0.29 -0.03 -0.08 -0.04 0.95 1.09 1r4pA1 ALA 236 H -0.09 0.82 0.47 -0.55 8.40 9.05 1r4pA1 ALA 236 HA -0.04 0.34 1.18 -0.75 4.34 5.06 1r4pA1 ALA 236 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 1r4pA1 VAL 237 H -0.08 0.49 0.43 -0.55 8.24 8.53 1r4pA1 VAL 237 HA 0.03 0.26 1.11 -0.75 4.13 4.77 1r4pA1 VAL 237 HB -0.01 -0.06 -0.06 -0.04 2.12 1.95 1r4pA1 VAL 237 HG13 0.13 -0.01 -0.27 -0.04 0.97 0.78 1r4pA1 VAL 237 HG23 -0.05 -0.01 -0.27 -0.04 0.95 0.58 1r4pA1 ILE 238 H 0.06 0.76 0.35 -0.55 8.25 8.87 1r4pA1 ILE 238 HA 0.08 0.13 0.96 -0.75 4.18 4.60 1r4pA1 ILE 238 HB -0.24 -0.03 0.14 -0.04 1.89 1.72 1r4pA1 ILE 238 HG12 -0.01 0.06 -0.21 -0.04 1.49 1.28 1r4pA1 ILE 238 HG13 -0.06 0.04 -0.15 -0.04 1.21 1.01 1r4pA1 ILE 238 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.61 1r4pA1 ILE 238 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 1r4pA1 LEU 239 H -0.99 0.06 0.14 -0.55 8.37 7.04 1r4pA1 LEU 239 HA -0.19 0.17 0.48 -0.75 4.35 4.06 1r4pA1 LEU 239 HB2 -0.59 -0.06 0.03 -0.04 1.64 0.98 1r4pA1 LEU 239 HB3 -0.28 0.07 -0.12 -0.04 1.64 1.26 1r4pA1 LEU 239 HG -2.41 -0.04 -0.01 -0.04 1.64 -0.86 1r4pA1 LEU 239 HD13 -0.34 -0.01 -0.10 -0.04 0.93 0.43 1r4pA1 LEU 239 HD23 -0.05 0.05 0.06 -0.04 0.89 0.90 1r4pA1 ASN 240 H -0.03 0.24 0.15 -0.55 8.53 8.34 1r4pA1 ASN 240 HA -0.01 0.09 0.68 -0.75 4.76 4.78 1r4pA1 ASN 240 HB2 0.05 0.40 0.16 -0.04 2.88 3.45 1r4pA1 ASN 240 HB3 0.08 -0.05 0.23 -0.04 2.79 3.00 1r4pA1 ASN 240 HD21 0.08 -0.12 0.03 -0.04 7.03 6.98 1r4pA1 ASN 240 HD22 0.09 0.40 0.10 -0.04 7.74 8.28 1r4pA1 CYS 241 H -0.02 0.29 -0.01 -0.55 8.50 8.22 1r4pA1 CYS 241 HA -0.02 0.15 0.73 -0.75 4.58 4.69 1r4pA1 CYS 241 HB2 -0.02 0.08 0.10 -0.04 2.97 3.10 1r4pA1 CYS 241 HB3 -0.02 -0.04 0.17 -0.04 2.97 3.03 1r4pA1 HIS 242 H 0.11 0.19 -0.66 -0.55 8.41 7.50 1r4pA1 HIS 242 HA -0.01 0.20 0.59 -0.75 4.63 4.66 1r4pA1 HIS 242 HB2 -0.01 0.07 -0.09 -0.04 3.26 3.19 1r4pA1 HIS 242 HB3 -0.00 -0.01 -0.07 -0.04 3.20 3.07 1r4pA1 HIS 242 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 1r4pA1 HIS 242 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.68 1r4pA1 GLU 259 HA 0.04 0.05 0.13 -0.75 4.29 3.76 1r4pA1 GLU 259 HB2 0.10 -0.08 0.15 -0.04 2.09 2.21 1r4pA1 GLU 259 HB3 0.12 -0.01 0.08 -0.04 1.99 2.14 1r4pA1 GLU 259 HG2 0.06 0.01 -0.03 -0.04 2.34 2.34 1r4pA1 GLU 259 HG3 0.27 -0.03 0.02 -0.04 2.34 2.56 1r4pA1 CYS 260 H -0.02 0.20 0.15 -0.55 8.50 8.28 1r4pA1 CYS 260 HA -0.07 0.16 0.55 -0.75 4.58 4.47 1r4pA1 CYS 260 HB2 -0.03 -0.02 0.08 -0.04 2.97 2.96 1r4pA1 CYS 260 HB3 -0.04 0.00 0.01 -0.04 2.97 2.90 1r4pA1 GLN 261 H 0.00 0.11 -0.06 -0.55 8.47 7.98 1r4pA1 GLN 261 HA 0.01 0.11 0.73 -0.75 4.36 4.45 1r4pA1 GLN 261 HB2 -0.00 0.02 -0.11 -0.04 2.15 2.02 1r4pA1 GLN 261 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.97 1r4pA1 GLN 261 HG2 0.01 -0.04 -0.17 -0.04 2.40 2.16 1r4pA1 GLN 261 HG3 0.00 0.05 -0.09 -0.04 2.39 2.30 1r4pA1 GLN 261 HE21 0.00 -0.08 -0.17 -0.04 6.97 6.69 1r4pA1 GLN 261 HE22 0.00 0.51 -0.19 -0.04 7.69 7.97 1r4pA1 ILE 262 H 0.02 0.11 0.10 -0.55 8.25 7.93 1r4pA1 ILE 262 HA 0.03 0.18 0.80 -0.75 4.18 4.43 1r4pA1 ILE 262 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 1r4pA1 ILE 262 HG12 0.04 0.05 -0.08 -0.04 1.49 1.45 1r4pA1 ILE 262 HG13 0.03 0.05 -0.27 -0.04 1.21 0.99 1r4pA1 ILE 262 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1r4pA1 ILE 262 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.84 1r4pA1 THR 263 H 0.02 0.25 0.23 -0.55 8.28 8.23 1r4pA1 THR 263 HA 0.01 0.15 0.55 -0.75 4.39 4.34 1r4pA1 THR 263 HB 0.01 0.12 -0.18 -0.04 4.32 4.23 1r4pA1 THR 263 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1r4pA1 GLY 264 H 0.00 0.12 0.11 -0.55 8.43 8.11 1r4pA1 GLY 264 HA2 -0.00 0.05 0.35 -0.51 4.01 3.89 1r4pA1 GLY 264 HA3 0.00 0.05 0.49 -0.51 4.01 4.05 1r4pA1 ASP 265 H -0.00 0.07 0.16 -0.55 8.40 8.08 1r4pA1 ASP 265 HA 0.00 0.24 0.78 -0.75 4.63 4.89 1r4pA1 ASP 265 HB2 -0.00 0.05 0.13 -0.04 2.71 2.85 1r4pA1 ASP 265 HB3 -0.00 -0.00 -0.28 -0.04 2.70 2.38 1r4pA1 ARG 266 H 0.01 0.11 0.07 -0.55 8.46 8.09 1r4pA1 ARG 266 HA 0.01 0.29 0.99 -0.75 4.34 4.88 1r4pA1 ARG 266 HB2 0.00 -0.03 -0.01 -0.04 1.90 1.82 1r4pA1 ARG 266 HB3 0.00 -0.07 0.14 -0.04 1.80 1.83 1r4pA1 ARG 266 HG2 0.02 0.03 -0.11 -0.04 1.67 1.57 1r4pA1 ARG 266 HG3 0.01 0.04 0.07 -0.04 1.67 1.75 1r4pA1 ARG 266 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1r4pA1 ARG 266 HD3 0.00 -0.08 -0.07 -0.04 3.22 3.03 1r4pA1 PRO 267 HA 0.03 0.04 0.44 -0.51 4.44 4.43 1r4pA1 PRO 267 HB2 0.03 -0.03 0.14 -0.04 2.28 2.39 1r4pA1 PRO 267 HB3 0.03 0.27 0.10 -0.04 2.02 2.38 1r4pA1 PRO 267 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 1r4pA1 PRO 267 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1r4pA1 PRO 267 HD2 0.02 0.08 0.27 -0.04 3.68 4.00 1r4pA1 PRO 267 HD3 0.01 0.37 0.08 -0.04 3.65 4.06 1r4pA1 VAL 268 H 0.04 0.22 0.02 -0.55 8.24 7.97 1r4pA1 VAL 268 HA 0.09 0.18 1.23 -0.75 4.13 4.88 1r4pA1 VAL 268 HB 0.10 -0.03 -0.07 -0.04 2.12 2.08 1r4pA1 VAL 268 HG13 0.07 0.00 -0.31 -0.04 0.97 0.69 1r4pA1 VAL 268 HG23 0.05 -0.01 -0.12 -0.04 0.95 0.83 1r4pA1 ILE 269 H 0.16 0.68 0.28 -0.55 8.25 8.82 1r4pA1 ILE 269 HA 0.05 0.16 0.77 -0.75 4.18 4.41 1r4pA1 ILE 269 HB 0.06 -0.04 0.02 -0.04 1.89 1.88 1r4pA1 ILE 269 HG12 0.00 0.08 -0.00 -0.04 1.49 1.53 1r4pA1 ILE 269 HG13 0.03 -0.11 -0.53 -0.04 1.21 0.57 1r4pA1 ILE 269 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 1r4pA1 ILE 269 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.74 1r4pA1 LYS 270 H 0.06 0.18 0.11 -0.55 8.42 8.22 1r4pA1 LYS 270 HA 0.17 0.24 0.88 -0.75 4.32 4.86 1r4pA1 LYS 270 HB2 0.06 0.04 0.02 -0.04 1.87 1.94 1r4pA1 LYS 270 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 1r4pA1 LYS 270 HG2 0.07 -0.12 -0.26 -0.04 1.46 1.10 1r4pA1 LYS 270 HG3 0.08 0.01 -0.22 -0.04 1.46 1.29 1r4pA1 LYS 270 HD2 0.01 0.03 -0.09 -0.04 1.69 1.60 1r4pA1 LYS 270 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1r4pA1 LYS 270 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1r4pA1 LYS 270 HE3 0.03 -0.14 -0.03 -0.04 2.99 2.81 1r4pA1 ILE 271 H 0.32 0.83 0.27 -0.55 8.25 9.12 1r4pA1 ILE 271 HA 0.07 0.13 0.87 -0.75 4.18 4.50 1r4pA1 ILE 271 HB 0.15 0.03 0.07 -0.04 1.89 2.10 1r4pA1 ILE 271 HG12 -0.06 0.05 -0.20 -0.04 1.49 1.25 1r4pA1 ILE 271 HG13 0.07 -0.02 -0.57 -0.04 1.21 0.64 1r4pA1 ILE 271 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.77 1r4pA1 ILE 271 HD13 -0.57 -0.00 -0.08 -0.04 0.88 0.19 1r4pA1 ASN 272 H 0.07 0.18 0.08 -0.55 8.53 8.31 1r4pA1 ASN 272 HA 0.07 0.03 0.33 -0.75 4.76 4.43 1r4pA1 ASN 272 HB2 0.15 0.13 -0.25 -0.04 2.88 2.87 1r4pA1 ASN 272 HB3 0.09 0.03 0.15 -0.04 2.79 3.02 1r4pA1 ASN 272 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1r4pA1 ASN 272 HD22 0.08 0.04 -0.10 -0.04 7.74 7.72 1r4pA1 ASN 273 H 0.07 0.05 -0.22 -0.55 8.53 7.89 1r4pA1 ASN 273 HA 0.06 0.00 0.19 -0.75 4.76 4.25 1r4pA1 ASN 273 HB2 0.04 -0.01 -0.06 -0.04 2.88 2.81 1r4pA1 ASN 273 HB3 0.05 0.14 0.09 -0.04 2.79 3.03 1r4pA1 ASN 273 HD21 0.01 0.13 0.10 -0.04 7.03 7.23 1r4pA1 ASN 273 HD22 0.03 0.06 0.11 -0.04 7.74 7.90 1r4pA1 THR 274 H 0.17 0.34 -0.50 -0.55 8.28 7.74 1r4pA1 THR 274 HA 0.06 0.12 0.75 -0.75 4.39 4.57 1r4pA1 THR 274 HB 0.32 0.11 -0.01 -0.04 4.32 4.70 1r4pA1 THR 274 HG23 -0.39 -0.04 -0.48 -0.04 1.22 0.27 1r4pA1 LEU 275 H 0.05 0.72 0.20 -0.55 8.37 8.78 1r4pA1 LEU 275 HA 0.14 0.07 0.68 -0.75 4.35 4.49 1r4pA1 LEU 275 HB2 0.12 -0.07 0.08 -0.04 1.64 1.72 1r4pA1 LEU 275 HB3 0.12 -0.02 0.24 -0.04 1.64 1.93 1r4pA1 LEU 275 HG 0.10 0.04 -0.23 -0.04 1.64 1.51 1r4pA1 LEU 275 HD13 0.07 -0.00 -0.15 -0.04 0.93 0.80 1r4pA1 LEU 275 HD23 0.16 -0.02 -0.21 -0.04 0.89 0.78 1r4pA1 TRP 276 H 0.37 0.71 0.36 -0.55 7.97 8.86 1r4pA1 TRP 276 HA 0.06 0.23 1.14 -0.75 4.62 5.29 1r4pA1 TRP 276 HB2 0.03 0.06 0.12 -0.04 3.23 3.40 1r4pA1 TRP 276 HB3 0.04 0.04 -0.03 -0.04 3.23 3.24 1r4pA1 TRP 276 HD1 0.06 0.11 -0.04 -0.04 7.22 7.30 1r4pA1 TRP 276 HE1 0.07 0.07 -0.09 -0.04 10.20 10.21 1r4pA1 TRP 276 HE3 0.13 -0.04 -0.05 -0.04 7.59 7.59 1r4pA1 TRP 276 HZ2 0.06 0.01 -0.09 -0.04 7.44 7.38 1r4pA1 TRP 276 HZ3 0.23 0.01 -0.13 -0.04 7.13 7.21 1r4pA1 TRP 276 HH2 0.00 0.01 -0.09 -0.04 7.19 7.07 1r4pA1 GLU 277 H 0.17 0.58 0.41 -0.55 8.60 9.22 1r4pA1 GLU 277 HA 0.11 0.35 0.74 -0.75 4.29 4.73 1r4pA1 GLU 277 HB2 0.09 0.10 0.30 -0.04 2.09 2.53 1r4pA1 GLU 277 HB3 0.16 -0.22 0.29 -0.04 1.99 2.18 1r4pA1 GLU 277 HG2 0.08 -0.24 0.01 -0.04 2.34 2.15 1r4pA1 GLU 277 HG3 0.07 0.24 0.17 -0.04 2.34 2.77 1r4pA1 SER 278 H 0.08 0.66 0.21 -0.55 8.46 8.86 1r4pA1 SER 278 HA 0.05 0.02 0.18 -0.75 4.49 3.99 1r4pA1 SER 278 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 1r4pA1 SER 278 HB3 0.04 0.06 -0.25 -0.04 3.93 3.73 1r4pA1 ASN 279 H 0.05 0.20 -0.17 -0.55 8.53 8.06 1r4pA1 ASN 279 HA -0.00 0.07 0.28 -0.75 4.76 4.36 1r4pA1 ASN 279 HB2 0.05 -0.02 -0.02 -0.04 2.88 2.85 1r4pA1 ASN 279 HB3 0.03 0.03 0.01 -0.04 2.79 2.82 1r4pA1 ASN 279 HD21 0.02 0.17 0.14 -0.04 7.03 7.32 1r4pA1 ASN 279 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 1r4pA1 THR 280 H 0.12 0.20 -0.36 -0.55 8.28 7.70 1r4pA1 THR 280 HA 0.13 0.08 0.46 -0.75 4.39 4.31 1r4pA1 THR 280 HB 0.43 0.19 0.13 -0.04 4.32 5.04 1r4pA1 THR 280 HG23 0.53 0.03 -0.14 -0.04 1.22 1.60 1r4pA1 ALA 281 H 0.00 0.37 -0.12 -0.55 8.40 8.11 1r4pA1 ALA 281 HA -1.40 0.04 0.40 -0.75 4.34 2.63 1r4pA1 ALA 281 HB3 -0.46 0.02 0.03 -0.04 1.41 0.96 1r4pA1 ALA 282 H -0.18 0.66 -0.13 -0.55 8.40 8.21 1r4pA1 ALA 282 HA -0.21 0.02 0.31 -0.75 4.34 3.70 1r4pA1 ALA 282 HB3 -0.08 0.01 0.03 -0.04 1.41 1.33 1r4pA1 ALA 283 H -0.11 0.41 -0.48 -0.55 8.40 7.68 1r4pA1 ALA 283 HA -0.03 0.04 0.44 -0.75 4.34 4.04 1r4pA1 ALA 283 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1r4pA1 PHE 284 H -0.40 0.44 -0.22 -0.55 8.34 7.60 1r4pA1 PHE 284 HA -0.05 0.20 0.90 -0.75 4.62 4.92 1r4pA1 PHE 284 HB2 -0.06 -0.05 0.17 -0.04 3.15 3.17 1r4pA1 PHE 284 HB3 -0.03 -0.01 0.02 -0.04 3.06 3.00 1r4pA1 PHE 284 HD2 -0.07 0.00 -0.12 -0.04 7.28 7.05 1r4pA1 PHE 284 HE2 -0.31 -0.06 -0.13 -0.04 7.38 6.84 1r4pA1 PHE 284 HZ -1.04 -0.04 -0.06 -0.04 7.32 6.14 1r4pA1 LEU 285 H -0.29 0.37 -0.18 -0.55 8.37 7.72 1r4pA1 LEU 285 HA -0.06 0.14 0.85 -0.75 4.35 4.53 1r4pA1 LEU 285 HB2 -0.26 0.04 0.03 -0.04 1.64 1.40 1r4pA1 LEU 285 HB3 -0.15 -0.06 0.16 -0.04 1.64 1.55 1r4pA1 LEU 285 HG -0.89 0.13 -0.08 -0.04 1.64 0.76 1r4pA1 LEU 285 HD13 -0.33 -0.04 -0.11 -0.04 0.93 0.41 1r4pA1 LEU 285 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 1r4pA1 ASN 286 H -0.06 0.12 -0.40 -0.55 8.53 7.65 1r4pA1 ASN 286 HA -0.05 0.19 0.88 -0.75 4.76 5.03 1r4pA1 ASN 286 HB2 -0.03 -0.07 0.15 -0.04 2.88 2.89 1r4pA1 ASN 286 HB3 -0.05 0.15 0.05 -0.04 2.79 2.89 1r4pA1 ASN 286 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.98 1r4pA1 ASN 286 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.63 1r4pA1 ARG 287 H -0.04 0.13 -0.41 -0.55 8.46 7.59 1r4pA1 ARG 287 HA -0.08 0.11 0.73 -0.75 4.34 4.35 1r4pA1 ARG 287 HB2 -0.05 0.01 0.02 -0.04 1.90 1.84 1r4pA1 ARG 287 HB3 -0.12 0.09 -0.05 -0.04 1.80 1.68 1r4pA1 ARG 287 HG2 -0.13 -0.02 -0.02 -0.04 1.67 1.46 1r4pA1 ARG 287 HG3 -0.19 0.01 -0.04 -0.04 1.67 1.41 1r4pA1 ARG 287 HD2 -0.03 -0.13 -0.34 -0.04 3.22 2.67 1r4pA1 ARG 287 HD3 0.00 0.23 -0.13 -0.04 3.22 3.28 1r4pA1 LYS 288 H -0.02 0.10 0.07 -0.55 8.42 8.01 1r4pA1 LYS 288 HA 0.01 0.19 0.63 -0.75 4.32 4.39 1r4pA1 LYS 288 HB2 0.05 -0.12 0.16 -0.04 1.87 1.91 1r4pA1 LYS 288 HB3 0.04 0.07 0.05 -0.04 1.79 1.90 1r4pA1 LYS 288 HG2 0.13 -0.01 -0.00 -0.04 1.46 1.54 1r4pA1 LYS 288 HG3 0.12 0.12 -0.23 -0.04 1.46 1.42 1r4pA1 LYS 288 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.63 1r4pA1 LYS 288 HD3 0.08 0.03 -0.02 -0.04 1.68 1.73 1r4pA1 LYS 288 HE2 0.20 0.03 -0.06 -0.04 2.99 3.12 1r4pA1 LYS 288 HE3 0.14 -0.07 -0.39 -0.04 2.99 2.63 1r4pA1 SER 289 H 0.05 0.13 0.11 -0.55 8.46 8.20 1r4pA1 SER 289 HA 0.05 0.07 0.42 -0.75 4.49 4.28 1r4pA1 SER 289 HB2 0.05 0.11 0.13 -0.04 3.95 4.21 1r4pA1 SER 289 HB3 0.08 0.01 0.15 -0.04 3.93 4.14 1r4pA1 GLN 290 H 0.07 0.17 0.21 -0.55 8.47 8.37 1r4pA1 GLN 290 HA 0.08 0.15 0.26 -0.75 4.36 4.10 1r4pA1 GLN 290 HB2 0.04 0.09 0.15 -0.04 2.15 2.38 1r4pA1 GLN 290 HB3 0.09 -0.06 0.13 -0.04 2.02 2.15 1r4pA1 GLN 290 HG2 0.06 0.02 -0.02 -0.04 2.40 2.42 1r4pA1 GLN 290 HG3 0.09 -0.03 -0.12 -0.04 2.39 2.29 1r4pA1 GLN 290 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 1r4pA1 GLN 290 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1r4pA1 PHE 291 H 0.23 0.08 -0.09 -0.55 8.34 8.01 1r4pA1 PHE 291 HA 0.04 0.11 0.37 -0.75 4.62 4.39 1r4pA1 PHE 291 HB2 0.02 0.01 0.09 -0.04 3.15 3.23 1r4pA1 PHE 291 HB3 0.02 -0.02 0.00 -0.04 3.06 3.02 1r4pA1 PHE 291 HD2 0.02 -0.00 -0.14 -0.04 7.28 7.11 1r4pA1 PHE 291 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 1r4pA1 PHE 291 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 1r4pA1 LEU 292 H 0.20 0.07 -0.38 -0.55 8.37 7.72 1r4pA1 LEU 292 HA 0.09 0.07 0.41 -0.75 4.35 4.16 1r4pA1 LEU 292 HB2 0.11 0.12 0.05 -0.04 1.64 1.89 1r4pA1 LEU 292 HB3 0.08 0.04 0.01 -0.04 1.64 1.73 1r4pA1 LEU 292 HG 0.17 -0.12 -0.00 -0.04 1.64 1.64 1r4pA1 LEU 292 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 1r4pA1 LEU 292 HD23 0.21 0.01 -0.09 -0.04 0.89 0.99 1r4pA1 TYR 293 H 0.19 0.43 -0.22 -0.55 8.29 8.14 1r4pA1 TYR 293 HA -0.01 0.06 0.32 -0.75 4.56 4.17 1r4pA1 TYR 293 HB2 0.01 -0.02 -0.05 -0.04 3.06 2.96 1r4pA1 TYR 293 HB3 -0.00 0.05 0.14 -0.04 2.98 3.13 1r4pA1 TYR 293 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.02 1r4pA1 TYR 293 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 1r4pA1 THR 294 H 0.07 0.54 -0.08 -0.55 8.28 8.26 1r4pA1 THR 294 HA -0.19 0.08 0.30 -0.75 4.39 3.82 1r4pA1 THR 294 HB -0.08 0.03 0.10 -0.04 4.32 4.33 1r4pA1 THR 294 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 1r4pA1 THR 295 H -0.23 0.37 -0.26 -0.55 8.28 7.61 1r4pA1 THR 295 HA -0.19 0.07 0.56 -0.75 4.39 4.08 1r4pA1 THR 295 HB -0.20 -0.06 0.06 -0.04 4.32 4.08 1r4pA1 THR 295 HG23 -0.81 -0.01 0.03 -0.04 1.22 0.39 1r4pA1 GLY 296 H -0.13 0.41 -0.36 -0.55 8.43 7.81 1r4pA1 GLY 296 HA2 -0.07 0.03 0.57 -0.51 4.01 4.04 1r4pA1 GLY 296 HA3 -0.07 0.00 0.38 -0.51 4.01 3.81 1r4pA1 LYS 297 H -0.09 0.35 -0.21 -0.55 8.42 7.92 1r4pA1 LYS 297 HA -0.13 0.22 0.39 -0.75 4.32 4.05 1r4pA1 LYS 297 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 1r4pA1 LYS 297 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.67 1r4pA1 LYS 297 HG2 -0.14 0.04 -0.11 -0.04 1.46 1.21 1r4pA1 LYS 297 HG3 -0.12 0.10 -0.11 -0.04 1.46 1.28 1r4pA1 LYS 297 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.55 1r4pA1 LYS 297 HD3 -0.07 -0.07 0.01 -0.04 1.68 1.51 1r4pA1 LYS 297 HE2 -0.09 0.02 0.05 -0.04 2.99 2.93 1r4pA1 LYS 297 HE3 -0.06 -0.10 0.02 -0.04 2.99 2.80