============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 7 0.900 10.304 24.680 32.367 -99.200 -91.000 PHE 21 1.000 25.802 24.634 20.578 -99.200 -91.000 TYR 22 0.840 21.706 24.042 23.433 -99.200 -91.000 PHE 28 1.000 21.980 20.299 27.664 -99.200 -91.000 TRP 34 1.040 6.525 20.181 20.147 -99.200 -91.000 TRP6 34 1.020 7.993 20.157 22.030 -99.200 -91.000 TYR 39 0.840 9.212 19.168 26.401 -99.200 -91.000 TRP 46 1.040 12.270 20.049 30.715 -99.200 -91.000 TRP6 46 1.020 10.230 20.466 31.784 -99.200 -91.000 TYR 55 0.840 15.619 34.308 19.566 -99.200 -91.000 TYR 62 0.840 28.542 38.866 32.468 -99.200 -91.000 HIS 64 0.900 26.766 34.708 32.027 -99.200 -91.000 TYR 65 0.840 20.854 31.350 29.252 -99.200 -91.000 PHE 67 1.000 24.809 24.652 29.731 -99.200 -91.000 PHE 74 1.000 37.844 24.910 31.148 -99.200 -91.000 PHE 77 1.000 32.342 21.700 26.808 -99.200 -91.000 HIS 84 0.900 33.167 19.576 16.503 -99.200 -91.000 TRP 89 1.040 29.941 34.456 25.778 -99.200 -91.000 TRP6 89 1.020 29.601 35.813 27.690 -99.200 -91.000 PHE 99 1.000 35.135 27.446 25.129 -99.200 -91.000 TYR 100 0.840 33.033 33.189 30.430 -99.200 -91.000 PHE 101 1.000 29.736 26.787 25.175 -99.200 -91.000 HIS 107 0.900 19.334 31.633 23.132 -99.200 -91.000 HIS 112 0.900 32.770 28.609 37.036 -99.200 -91.000 TYR 128 0.840 34.040 40.040 42.307 -99.200 -91.000 PHE 133 1.000 31.881 38.461 51.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnrA1 MET 1 HA 0.01 -0.04 0.19 -0.75 4.52 3.92 1nnrA1 MET 1 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 1nnrA1 MET 1 HB3 0.01 -0.05 0.05 -0.04 2.03 1.99 1nnrA1 MET 1 HG2 0.01 -0.02 -0.01 -0.04 2.63 2.57 1nnrA1 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.56 1nnrA1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1nnrA1 LEU 2 H 0.01 0.05 0.09 -0.55 8.37 7.97 1nnrA1 LEU 2 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1nnrA1 LEU 2 HB2 0.00 0.01 0.06 -0.04 1.64 1.68 1nnrA1 LEU 2 HB3 0.00 -0.05 0.13 -0.04 1.64 1.68 1nnrA1 LEU 2 HG 0.00 0.00 0.10 -0.04 1.64 1.71 1nnrA1 LEU 2 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.92 1nnrA1 LEU 2 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1nnrA1 THR 3 H 0.02 0.07 0.21 -0.55 8.28 8.03 1nnrA1 THR 3 HA 0.01 0.31 1.03 -0.75 4.39 4.99 1nnrA1 THR 3 HB 0.02 -0.03 0.10 -0.04 4.32 4.37 1nnrA1 THR 3 HG23 0.02 0.04 -0.08 -0.04 1.22 1.15 1nnrA1 GLY 4 H 0.01 0.17 0.15 -0.55 8.43 8.22 1nnrA1 GLY 4 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1nnrA1 GLY 4 HA3 0.03 0.16 0.42 -0.51 4.01 4.11 1nnrA1 LEU 5 H 0.03 0.18 0.14 -0.55 8.37 8.17 1nnrA1 LEU 5 HA -0.01 0.07 0.63 -0.75 4.35 4.28 1nnrA1 LEU 5 HB2 0.01 -0.00 0.08 -0.04 1.64 1.69 1nnrA1 LEU 5 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 1nnrA1 LEU 5 HG -0.03 -0.04 -0.19 -0.04 1.64 1.33 1nnrA1 LEU 5 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1nnrA1 LEU 5 HD23 0.02 0.00 -0.16 -0.04 0.89 0.70 1nnrA1 ASN 6 H -0.03 0.11 0.22 -0.55 8.53 8.29 1nnrA1 ASN 6 HA 0.15 0.18 0.73 -0.75 4.76 5.07 1nnrA1 ASN 6 HB2 0.09 0.01 0.06 -0.04 2.88 3.00 1nnrA1 ASN 6 HB3 0.05 -0.03 0.19 -0.04 2.79 2.96 1nnrA1 ASN 6 HD21 0.29 -0.01 0.01 -0.04 7.03 7.27 1nnrA1 ASN 6 HD22 0.17 0.01 0.02 -0.04 7.74 7.90 1nnrA1 HIS 7 H -0.17 0.14 0.22 -0.55 8.41 8.05 1nnrA1 HIS 7 HA -0.11 0.16 0.59 -0.75 4.63 4.51 1nnrA1 HIS 7 HB2 -1.02 0.12 0.13 -0.04 3.26 2.45 1nnrA1 HIS 7 HB3 -0.91 0.12 -0.03 -0.04 3.20 2.35 1nnrA1 HIS 7 HD2 -0.58 -0.02 -0.28 -0.04 6.97 6.05 1nnrA1 HIS 7 HE1 -0.19 0.01 -0.05 -0.04 7.75 7.48 1nnrA1 LEU 8 H -0.14 0.60 0.37 -0.55 8.37 8.65 1nnrA1 LEU 8 HA -0.26 0.13 0.85 -0.75 4.35 4.31 1nnrA1 LEU 8 HB2 -0.17 0.01 0.02 -0.04 1.64 1.46 1nnrA1 LEU 8 HB3 -0.13 -0.01 0.11 -0.04 1.64 1.58 1nnrA1 LEU 8 HG -0.36 0.00 -0.49 -0.04 1.64 0.75 1nnrA1 LEU 8 HD13 -0.49 -0.02 0.02 -0.04 0.93 0.40 1nnrA1 LEU 8 HD23 -0.46 -0.00 -0.10 -0.04 0.89 0.29 1nnrA1 THR 9 H -0.25 0.23 0.14 -0.55 8.28 7.86 1nnrA1 THR 9 HA -0.17 0.33 1.07 -0.75 4.39 4.86 1nnrA1 THR 9 HB -0.14 -0.01 0.08 -0.04 4.32 4.22 1nnrA1 THR 9 HG23 -0.07 -0.01 -0.24 -0.04 1.22 0.86 1nnrA1 LEU 10 H -0.23 0.65 0.28 -0.55 8.37 8.52 1nnrA1 LEU 10 HA -0.33 0.14 0.92 -0.75 4.35 4.33 1nnrA1 LEU 10 HB2 -0.34 -0.03 0.12 -0.04 1.64 1.36 1nnrA1 LEU 10 HB3 -0.67 0.07 0.01 -0.04 1.64 1.01 1nnrA1 LEU 10 HG -0.43 -0.02 -0.24 -0.04 1.64 0.90 1nnrA1 LEU 10 HD13 -0.34 -0.01 -0.07 -0.04 0.93 0.48 1nnrA1 LEU 10 HD23 -0.71 0.03 -0.09 -0.04 0.89 0.08 1nnrA1 ALA 11 H -0.21 0.15 0.12 -0.55 8.40 7.91 1nnrA1 ALA 11 HA -0.22 0.26 0.79 -0.75 4.34 4.42 1nnrA1 ALA 11 HB3 -0.73 0.01 0.08 -0.04 1.41 0.72 1nnrA1 VAL 12 H -0.11 0.56 0.29 -0.55 8.24 8.43 1nnrA1 VAL 12 HA 0.19 0.14 0.78 -0.75 4.13 4.48 1nnrA1 VAL 12 HB 0.05 -0.09 -0.16 -0.04 2.12 1.88 1nnrA1 VAL 12 HG13 0.06 0.03 -0.30 -0.04 0.97 0.71 1nnrA1 VAL 12 HG23 -0.07 0.01 -0.30 -0.04 0.95 0.55 1nnrA1 ALA 13 H 0.10 0.14 0.11 -0.55 8.40 8.21 1nnrA1 ALA 13 HA 0.06 0.29 0.07 -0.75 4.34 4.01 1nnrA1 ALA 13 HB3 0.06 0.05 0.15 -0.04 1.41 1.63 1nnrA1 ASP 14 H 0.03 0.03 -0.22 -0.55 8.40 7.69 1nnrA1 ASP 14 HA -0.01 0.17 0.69 -0.75 4.63 4.73 1nnrA1 ASP 14 HB2 0.01 0.13 -0.09 -0.04 2.71 2.71 1nnrA1 ASP 14 HB3 0.01 -0.04 0.13 -0.04 2.70 2.76 1nnrA1 LEU 15 H -0.04 0.28 0.05 -0.55 8.37 8.11 1nnrA1 LEU 15 HA -0.05 0.01 0.19 -0.75 4.35 3.76 1nnrA1 LEU 15 HB2 -0.11 0.04 0.01 -0.04 1.64 1.54 1nnrA1 LEU 15 HB3 -0.09 0.09 0.07 -0.04 1.64 1.66 1nnrA1 LEU 15 HG -0.15 -0.00 -0.21 -0.04 1.64 1.24 1nnrA1 LEU 15 HD13 -0.19 -0.03 -0.20 -0.04 0.93 0.47 1nnrA1 LEU 15 HD23 -0.32 0.03 -0.13 -0.04 0.89 0.43 1nnrA1 PRO 16 HA 0.01 0.08 0.48 -0.51 4.44 4.50 1nnrA1 PRO 16 HB2 0.01 0.07 -0.03 -0.04 2.28 2.30 1nnrA1 PRO 16 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1nnrA1 PRO 16 HG2 0.00 0.04 0.02 -0.04 2.03 2.05 1nnrA1 PRO 16 HG3 -0.01 0.10 0.04 -0.04 2.03 2.13 1nnrA1 PRO 16 HD2 -0.02 -0.02 0.02 -0.04 3.68 3.62 1nnrA1 PRO 16 HD3 -0.04 0.18 0.10 -0.04 3.65 3.85 1nnrA1 ALA 17 H 0.02 0.16 -0.30 -0.55 8.40 7.73 1nnrA1 ALA 17 HA 0.06 0.10 0.34 -0.75 4.34 4.08 1nnrA1 ALA 17 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1nnrA1 SER 18 H 0.05 0.41 -0.21 -0.55 8.46 8.17 1nnrA1 SER 18 HA 0.16 0.03 0.46 -0.75 4.49 4.37 1nnrA1 SER 18 HB2 0.05 0.18 0.13 -0.04 3.95 4.26 1nnrA1 SER 18 HB3 0.13 -0.00 -0.05 -0.04 3.93 3.96 1nnrA1 ILE 19 H 0.07 0.57 -0.04 -0.55 8.25 8.30 1nnrA1 ILE 19 HA 0.13 0.01 0.46 -0.75 4.18 4.02 1nnrA1 ILE 19 HB 0.04 0.12 0.12 -0.04 1.89 2.13 1nnrA1 ILE 19 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 1nnrA1 ILE 19 HG13 -0.01 -0.00 -0.02 -0.04 1.21 1.14 1nnrA1 ILE 19 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.75 1nnrA1 ILE 19 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 1nnrA1 ALA 20 H 0.09 0.51 -0.21 -0.55 8.40 8.25 1nnrA1 ALA 20 HA 0.07 0.02 0.42 -0.75 4.34 4.10 1nnrA1 ALA 20 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1nnrA1 PHE 21 H 0.24 0.46 -0.24 -0.55 8.34 8.25 1nnrA1 PHE 21 HA -0.04 0.04 0.39 -0.75 4.62 4.25 1nnrA1 PHE 21 HB2 -0.02 0.05 0.13 -0.04 3.15 3.26 1nnrA1 PHE 21 HB3 -0.07 0.03 0.26 -0.04 3.06 3.24 1nnrA1 PHE 21 HD2 -0.62 0.03 -0.06 -0.04 7.28 6.58 1nnrA1 PHE 21 HE2 -0.17 0.03 -0.07 -0.04 7.38 7.14 1nnrA1 PHE 21 HZ 0.41 0.05 -0.24 -0.04 7.32 7.51 1nnrA1 TYR 22 H 0.34 0.76 0.05 -0.55 8.29 8.90 1nnrA1 TYR 22 HA 0.07 0.01 0.34 -0.75 4.56 4.22 1nnrA1 TYR 22 HB2 -0.02 0.07 0.10 -0.04 3.06 3.17 1nnrA1 TYR 22 HB3 -0.34 -0.06 -0.02 -0.04 2.98 2.51 1nnrA1 TYR 22 HD2 -0.17 0.14 -0.01 -0.04 7.15 7.07 1nnrA1 TYR 22 HE2 0.16 -0.03 -0.04 -0.04 6.85 6.90 1nnrA1 ARG 23 H 0.16 0.60 -0.22 -0.55 8.46 8.45 1nnrA1 ARG 23 HA 0.19 0.24 0.31 -0.75 4.34 4.33 1nnrA1 ARG 23 HB2 0.12 -0.13 0.02 -0.04 1.90 1.87 1nnrA1 ARG 23 HB3 0.09 0.07 0.11 -0.04 1.80 2.02 1nnrA1 ARG 23 HG2 0.06 0.02 -0.20 -0.04 1.67 1.51 1nnrA1 ARG 23 HG3 0.09 0.03 0.10 -0.04 1.67 1.85 1nnrA1 ARG 23 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.21 1nnrA1 ARG 23 HD3 0.06 -0.09 0.01 -0.04 3.22 3.16 1nnrA1 ASP 24 H 0.03 0.56 0.03 -0.55 8.40 8.47 1nnrA1 ASP 24 HA -0.00 0.09 0.48 -0.75 4.63 4.44 1nnrA1 ASP 24 HB2 -0.02 0.21 0.12 -0.04 2.71 2.97 1nnrA1 ASP 24 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.62 1nnrA1 LEU 25 H -0.14 0.34 -0.00 -0.55 8.37 8.02 1nnrA1 LEU 25 HA -0.25 0.15 0.86 -0.75 4.35 4.36 1nnrA1 LEU 25 HB2 -0.48 0.07 0.20 -0.04 1.64 1.39 1nnrA1 LEU 25 HB3 -0.52 -0.04 -0.12 -0.04 1.64 0.93 1nnrA1 LEU 25 HG -0.45 -0.01 0.00 -0.04 1.64 1.14 1nnrA1 LEU 25 HD13 -0.42 0.03 -0.13 -0.04 0.93 0.37 1nnrA1 LEU 25 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 1nnrA1 LEU 26 H -0.10 0.31 -0.02 -0.55 8.37 8.01 1nnrA1 LEU 26 HA 0.15 0.12 0.66 -0.75 4.35 4.52 1nnrA1 LEU 26 HB2 0.04 0.09 0.17 -0.04 1.64 1.90 1nnrA1 LEU 26 HB3 0.37 -0.09 0.04 -0.04 1.64 1.93 1nnrA1 LEU 26 HG 0.30 -0.03 -0.02 -0.04 1.64 1.85 1nnrA1 LEU 26 HD13 -0.11 0.03 -0.25 -0.04 0.93 0.56 1nnrA1 LEU 26 HD23 0.23 -0.03 -0.11 -0.04 0.89 0.95 1nnrA1 GLY 27 H 0.06 0.21 -0.20 -0.55 8.43 7.95 1nnrA1 GLY 27 HA2 0.02 0.11 0.31 -0.51 4.01 3.93 1nnrA1 GLY 27 HA3 -0.03 0.01 0.46 -0.51 4.01 3.95 1nnrA1 PHE 28 H 0.36 0.27 -0.22 -0.55 8.34 8.21 1nnrA1 PHE 28 HA 0.02 0.10 0.54 -0.75 4.62 4.53 1nnrA1 PHE 28 HB2 0.12 -0.04 -0.34 -0.04 3.15 2.85 1nnrA1 PHE 28 HB3 0.08 -0.08 -0.21 -0.04 3.06 2.81 1nnrA1 PHE 28 HD2 0.06 0.05 -0.22 -0.04 7.28 7.13 1nnrA1 PHE 28 HE2 -0.17 -0.01 -0.12 -0.04 7.38 7.04 1nnrA1 PHE 28 HZ -0.30 -0.02 -0.09 -0.04 7.32 6.87 1nnrA1 ARG 29 H 0.11 0.57 0.33 -0.55 8.46 8.92 1nnrA1 ARG 29 HA 0.09 0.11 0.77 -0.75 4.34 4.55 1nnrA1 ARG 29 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 1nnrA1 ARG 29 HB3 0.07 0.01 0.25 -0.04 1.80 2.09 1nnrA1 ARG 29 HG2 0.05 -0.05 -0.14 -0.04 1.67 1.48 1nnrA1 ARG 29 HG3 0.06 0.09 -0.19 -0.04 1.67 1.59 1nnrA1 ARG 29 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 1nnrA1 ARG 29 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1nnrA1 LEU 30 H 0.10 0.21 0.07 -0.55 8.37 8.20 1nnrA1 LEU 30 HA 0.13 0.07 0.78 -0.75 4.35 4.58 1nnrA1 LEU 30 HB2 0.09 0.00 0.05 -0.04 1.64 1.74 1nnrA1 LEU 30 HB3 0.07 0.01 0.13 -0.04 1.64 1.81 1nnrA1 LEU 30 HG 0.08 0.01 -0.40 -0.04 1.64 1.29 1nnrA1 LEU 30 HD13 0.08 0.02 -0.05 -0.04 0.93 0.94 1nnrA1 LEU 30 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 1nnrA1 GLU 31 H 0.15 0.52 0.43 -0.55 8.60 9.16 1nnrA1 GLU 31 HA 0.07 0.11 0.63 -0.75 4.29 4.35 1nnrA1 GLU 31 HB2 0.14 0.09 0.06 -0.04 2.09 2.35 1nnrA1 GLU 31 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.96 1nnrA1 GLU 31 HG2 0.07 0.05 -0.17 -0.04 2.34 2.25 1nnrA1 GLU 31 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1nnrA1 ALA 32 H 0.21 0.42 0.36 -0.55 8.40 8.84 1nnrA1 ALA 32 HA 0.13 0.12 0.35 -0.75 4.34 4.18 1nnrA1 ALA 32 HB3 0.20 0.03 0.03 -0.04 1.41 1.63 1nnrA1 ARG 33 H 0.17 0.32 0.22 -0.55 8.46 8.63 1nnrA1 ARG 33 HA 0.12 0.11 0.68 -0.75 4.34 4.49 1nnrA1 ARG 33 HB2 -0.09 0.09 0.18 -0.04 1.90 2.04 1nnrA1 ARG 33 HB3 0.01 -0.01 -0.06 -0.04 1.80 1.70 1nnrA1 ARG 33 HG2 0.07 -0.04 -0.02 -0.04 1.67 1.63 1nnrA1 ARG 33 HG3 0.04 0.02 -0.32 -0.04 1.67 1.37 1nnrA1 ARG 33 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.11 1nnrA1 ARG 33 HD3 0.02 0.00 -0.07 -0.04 3.22 3.13 1nnrA1 TRP 34 H -0.34 0.80 0.38 -0.55 7.97 8.27 1nnrA1 TRP 34 HA -0.03 0.15 0.65 -0.75 4.62 4.63 1nnrA1 TRP 34 HB2 -0.04 -0.06 0.16 -0.04 3.23 3.25 1nnrA1 TRP 34 HB3 -0.06 0.14 -0.36 -0.04 3.23 2.91 1nnrA1 TRP 34 HD1 -0.04 -0.02 -0.00 -0.04 7.22 7.12 1nnrA1 TRP 34 HE1 -0.06 0.08 -0.15 -0.04 10.20 10.03 1nnrA1 TRP 34 HE3 -0.22 -0.13 -0.42 -0.04 7.59 6.78 1nnrA1 TRP 34 HZ2 -0.13 0.06 -0.17 -0.04 7.44 7.17 1nnrA1 TRP 34 HZ3 -1.05 -0.02 -0.40 -0.04 7.13 5.61 1nnrA1 TRP 34 HH2 -0.79 0.08 -0.22 -0.04 7.19 6.22 1nnrA1 ASP 35 H 0.27 0.17 0.17 -0.55 8.40 8.46 1nnrA1 ASP 35 HA -0.04 0.09 0.35 -0.75 4.63 4.28 1nnrA1 ASP 35 HB2 0.17 -0.04 0.16 -0.04 2.71 2.96 1nnrA1 ASP 35 HB3 0.04 0.06 0.02 -0.04 2.70 2.78 1nnrA1 GLN 36 H -0.25 0.03 -0.16 -0.55 8.47 7.54 1nnrA1 GLN 36 HA -0.18 0.21 0.78 -0.75 4.36 4.42 1nnrA1 GLN 36 HB2 0.32 -0.01 0.05 -0.04 2.15 2.47 1nnrA1 GLN 36 HB3 0.03 0.06 0.20 -0.04 2.02 2.27 1nnrA1 GLN 36 HG2 0.12 -0.12 -0.07 -0.04 2.40 2.28 1nnrA1 GLN 36 HG3 0.11 0.03 0.01 -0.04 2.39 2.50 1nnrA1 GLN 36 HE21 0.00 0.03 -0.04 -0.04 6.97 6.93 1nnrA1 GLN 36 HE22 0.03 -0.06 -0.09 -0.04 7.69 7.52 1nnrA1 GLY 37 H -1.34 0.35 -0.15 -0.55 8.43 6.74 1nnrA1 GLY 37 HA2 -0.68 0.02 0.33 -0.51 4.01 3.16 1nnrA1 GLY 37 HA3 -1.27 0.18 0.65 -0.51 4.01 3.06 1nnrA1 ALA 38 H -0.63 0.58 0.41 -0.55 8.40 8.21 1nnrA1 ALA 38 HA -0.30 0.11 0.73 -0.75 4.34 4.13 1nnrA1 ALA 38 HB3 -0.14 0.02 0.06 -0.04 1.41 1.30 1nnrA1 TYR 39 H 0.24 0.68 0.35 -0.55 8.29 9.02 1nnrA1 TYR 39 HA 0.32 0.25 1.06 -0.75 4.56 5.43 1nnrA1 TYR 39 HB2 0.23 -0.11 0.17 -0.04 3.06 3.30 1nnrA1 TYR 39 HB3 0.27 0.08 -0.01 -0.04 2.98 3.29 1nnrA1 TYR 39 HD2 0.31 0.05 0.01 -0.04 7.15 7.48 1nnrA1 TYR 39 HE2 0.10 -0.00 -0.09 -0.04 6.85 6.82 1nnrA1 LEU 40 H 0.34 0.92 0.39 -0.55 8.37 9.48 1nnrA1 LEU 40 HA 0.22 0.21 1.09 -0.75 4.35 5.11 1nnrA1 LEU 40 HB2 0.06 -0.02 -0.03 -0.04 1.64 1.61 1nnrA1 LEU 40 HB3 0.27 -0.01 -0.07 -0.04 1.64 1.79 1nnrA1 LEU 40 HG 0.13 0.03 -0.24 -0.04 1.64 1.51 1nnrA1 LEU 40 HD13 -0.02 -0.03 -0.29 -0.04 0.93 0.55 1nnrA1 LEU 40 HD23 0.11 -0.00 -0.26 -0.04 0.89 0.70 1nnrA1 GLU 41 H 0.27 0.44 0.29 -0.55 8.60 9.06 1nnrA1 GLU 41 HA 0.28 0.36 1.11 -0.75 4.29 5.29 1nnrA1 GLU 41 HB2 0.08 -0.00 -0.20 -0.04 2.09 1.93 1nnrA1 GLU 41 HB3 0.08 -0.04 0.06 -0.04 1.99 2.04 1nnrA1 GLU 41 HG2 0.03 -0.11 -0.30 -0.04 2.34 1.91 1nnrA1 GLU 41 HG3 0.08 0.09 -0.26 -0.04 2.34 2.21 1nnrA1 LEU 42 H 0.11 0.67 0.13 -0.55 8.37 8.73 1nnrA1 LEU 42 HA -0.23 0.17 0.84 -0.75 4.35 4.37 1nnrA1 LEU 42 HB2 -1.78 -0.01 -0.08 -0.04 1.64 -0.27 1nnrA1 LEU 42 HB3 -0.41 -0.06 0.16 -0.04 1.64 1.28 1nnrA1 LEU 42 HG -0.31 -0.06 -0.09 -0.04 1.64 1.15 1nnrA1 LEU 42 HD13 -0.53 0.02 -0.08 -0.04 0.93 0.30 1nnrA1 LEU 42 HD23 -0.72 -0.00 -0.01 -0.04 0.89 0.11 1nnrA1 GLY 43 H -0.06 0.22 0.05 -0.55 8.43 8.09 1nnrA1 GLY 43 HA2 -0.02 0.05 0.37 -0.51 4.01 3.90 1nnrA1 GLY 43 HA3 -0.02 0.01 0.63 -0.51 4.01 4.12 1nnrA1 SER 44 H 0.03 0.12 0.27 -0.55 8.46 8.33 1nnrA1 SER 44 HA 0.04 0.16 0.60 -0.75 4.49 4.54 1nnrA1 SER 44 HB2 0.04 0.04 0.12 -0.04 3.95 4.11 1nnrA1 SER 44 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 1nnrA1 LEU 45 H 0.08 0.37 -0.03 -0.55 8.37 8.24 1nnrA1 LEU 45 HA 0.18 0.11 0.63 -0.75 4.35 4.51 1nnrA1 LEU 45 HB2 0.16 -0.01 0.12 -0.04 1.64 1.87 1nnrA1 LEU 45 HB3 0.16 -0.02 0.15 -0.04 1.64 1.88 1nnrA1 LEU 45 HG 0.31 -0.02 -0.52 -0.04 1.64 1.37 1nnrA1 LEU 45 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.95 1nnrA1 LEU 45 HD23 0.51 -0.00 -0.08 -0.04 0.89 1.28 1nnrA1 TRP 46 H 0.31 0.24 0.16 -0.55 7.97 8.14 1nnrA1 TRP 46 HA 0.08 0.26 0.86 -0.75 4.62 5.06 1nnrA1 TRP 46 HB2 0.01 0.04 0.07 -0.04 3.23 3.30 1nnrA1 TRP 46 HB3 0.06 0.19 0.39 -0.04 3.23 3.83 1nnrA1 TRP 46 HD1 0.03 0.24 -0.06 -0.04 7.22 7.39 1nnrA1 TRP 46 HE1 -0.41 -0.05 -0.10 -0.04 10.20 9.60 1nnrA1 TRP 46 HE3 -0.05 0.21 -0.01 -0.04 7.59 7.70 1nnrA1 TRP 46 HZ2 -0.89 -0.02 -0.08 -0.04 7.44 6.40 1nnrA1 TRP 46 HZ3 -0.18 -0.02 -0.06 -0.04 7.13 6.83 1nnrA1 TRP 46 HH2 -0.40 -0.02 -0.06 -0.04 7.19 6.67 1nnrA1 LEU 47 H 0.38 0.58 0.23 -0.55 8.37 9.01 1nnrA1 LEU 47 HA -0.08 0.20 0.93 -0.75 4.35 4.65 1nnrA1 LEU 47 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.53 1nnrA1 LEU 47 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1nnrA1 LEU 47 HG -0.32 -0.02 -0.38 -0.04 1.64 0.87 1nnrA1 LEU 47 HD13 -0.36 0.04 -0.07 -0.04 0.93 0.50 1nnrA1 LEU 47 HD23 -1.19 -0.02 -0.14 -0.04 0.89 -0.50 1nnrA1 CYS 48 H -0.17 0.79 0.42 -0.55 8.50 8.99 1nnrA1 CYS 48 HA 0.25 0.26 1.13 -0.75 4.58 5.46 1nnrA1 CYS 48 HB2 0.02 -0.10 0.00 -0.04 2.97 2.85 1nnrA1 CYS 48 HB3 0.37 0.05 0.09 -0.04 2.97 3.44 1nnrA1 LEU 49 H -0.06 0.66 0.34 -0.55 8.37 8.77 1nnrA1 LEU 49 HA -0.17 0.27 0.90 -0.75 4.35 4.60 1nnrA1 LEU 49 HB2 -0.19 -0.11 0.13 -0.04 1.64 1.43 1nnrA1 LEU 49 HB3 -0.15 -0.00 -0.07 -0.04 1.64 1.37 1nnrA1 LEU 49 HG -0.20 0.01 -0.27 -0.04 1.64 1.13 1nnrA1 LEU 49 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1nnrA1 LEU 49 HD23 -0.33 0.03 -0.06 -0.04 0.89 0.49 1nnrA1 SER 50 H -0.15 0.63 0.19 -0.55 8.46 8.59 1nnrA1 SER 50 HA -0.14 0.23 0.84 -0.75 4.49 4.67 1nnrA1 SER 50 HB2 -0.06 -0.03 -0.13 -0.04 3.95 3.69 1nnrA1 SER 50 HB3 -0.13 -0.05 -0.02 -0.04 3.93 3.69 1nnrA1 ARG 51 H -0.20 0.72 0.17 -0.55 8.46 8.60 1nnrA1 ARG 51 HA -0.11 0.08 0.41 -0.75 4.34 3.96 1nnrA1 ARG 51 HB2 -0.23 -0.07 -0.18 -0.04 1.90 1.37 1nnrA1 ARG 51 HB3 -0.13 -0.02 0.21 -0.04 1.80 1.82 1nnrA1 ARG 51 HG2 -0.07 0.05 -0.08 -0.04 1.67 1.53 1nnrA1 ARG 51 HG3 -0.10 -0.17 -0.02 -0.04 1.67 1.34 1nnrA1 ARG 51 HD2 -0.09 -0.03 0.11 -0.04 3.22 3.16 1nnrA1 ARG 51 HD3 -0.10 0.14 0.22 -0.04 3.22 3.44 1nnrA1 GLU 52 H -0.05 0.77 0.22 -0.55 8.60 9.00 1nnrA1 GLU 52 HA -0.03 0.14 0.79 -0.75 4.29 4.44 1nnrA1 GLU 52 HB2 -0.17 -0.09 0.04 -0.04 2.09 1.82 1nnrA1 GLU 52 HB3 -0.05 -0.04 -0.05 -0.04 1.99 1.80 1nnrA1 GLU 52 HG2 -0.06 0.08 -0.05 -0.04 2.34 2.27 1nnrA1 GLU 52 HG3 -0.10 0.02 -0.61 -0.04 2.34 1.60 1nnrA1 PRO 53 HA 0.03 0.16 0.55 -0.51 4.44 4.67 1nnrA1 PRO 53 HB2 0.01 0.04 0.08 -0.04 2.28 2.36 1nnrA1 PRO 53 HB3 0.00 0.07 0.15 -0.04 2.02 2.21 1nnrA1 PRO 53 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 1nnrA1 PRO 53 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1nnrA1 PRO 53 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1nnrA1 PRO 53 HD3 -0.01 0.19 0.04 -0.04 3.65 3.83 1nnrA1 GLN 54 H 0.03 0.11 -0.07 -0.55 8.47 8.00 1nnrA1 GLN 54 HA 0.02 0.17 0.56 -0.75 4.36 4.36 1nnrA1 GLN 54 HB2 0.04 -0.02 0.04 -0.04 2.15 2.17 1nnrA1 GLN 54 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 1nnrA1 GLN 54 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1nnrA1 GLN 54 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 1nnrA1 GLN 54 HE21 0.01 0.03 -0.08 -0.04 6.97 6.89 1nnrA1 GLN 54 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1nnrA1 TYR 55 H 0.14 0.22 -1.02 -0.55 8.29 7.08 1nnrA1 TYR 55 HA -0.02 0.04 0.54 -0.75 4.56 4.37 1nnrA1 TYR 55 HB2 -0.01 0.01 -0.08 -0.04 3.06 2.94 1nnrA1 TYR 55 HB3 -0.02 0.01 0.02 -0.04 2.98 2.95 1nnrA1 TYR 55 HD2 -0.01 -0.03 -0.10 -0.04 7.15 6.96 1nnrA1 TYR 55 HE2 -0.08 0.05 -0.07 -0.04 6.85 6.70 1nnrA1 GLY 56 H -0.23 0.16 0.14 -0.55 8.43 7.95 1nnrA1 GLY 56 HA2 -0.19 0.16 0.71 -0.51 4.01 4.19 1nnrA1 GLY 56 HA3 -0.17 0.01 0.32 -0.51 4.01 3.66 1nnrA1 GLY 57 H -1.42 -0.08 -0.15 -0.55 8.43 6.23 1nnrA1 GLY 57 HA2 -0.75 0.08 0.33 -0.51 4.01 3.16 1nnrA1 GLY 57 HA3 -0.40 0.26 0.71 -0.51 4.01 4.08 1nnrA1 PRO 58 HA -0.00 -0.01 0.71 -0.51 4.44 4.62 1nnrA1 PRO 58 HB2 -0.06 0.12 0.08 -0.04 2.28 2.38 1nnrA1 PRO 58 HB3 0.07 -0.08 0.13 -0.04 2.02 2.10 1nnrA1 PRO 58 HG2 -0.20 0.19 0.02 -0.04 2.03 2.00 1nnrA1 PRO 58 HG3 -0.17 -0.09 -0.06 -0.04 2.03 1.67 1nnrA1 PRO 58 HD2 -0.36 0.27 0.13 -0.04 3.68 3.68 1nnrA1 PRO 58 HD3 -0.46 -0.01 -0.02 -0.04 3.65 3.13 1nnrA1 ALA 59 H -0.03 0.00 0.12 -0.55 8.40 7.94 1nnrA1 ALA 59 HA -0.07 0.16 0.42 -0.75 4.34 4.09 1nnrA1 ALA 59 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 1nnrA1 ALA 60 H -0.05 0.12 0.08 -0.55 8.40 8.00 1nnrA1 ALA 60 HA -0.09 0.22 0.49 -0.75 4.34 4.21 1nnrA1 ALA 60 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 1nnrA1 ASP 61 H -0.09 0.49 0.23 -0.55 8.40 8.48 1nnrA1 ASP 61 HA 0.00 0.16 0.69 -0.75 4.63 4.72 1nnrA1 ASP 61 HB2 0.01 -0.09 0.11 -0.04 2.71 2.70 1nnrA1 ASP 61 HB3 -0.02 0.04 -0.17 -0.04 2.70 2.52 1nnrA1 TYR 62 H 0.12 0.12 0.10 -0.55 8.29 8.08 1nnrA1 TYR 62 HA -0.13 0.20 0.43 -0.75 4.56 4.31 1nnrA1 TYR 62 HB2 0.00 0.00 0.06 -0.04 3.06 3.08 1nnrA1 TYR 62 HB3 0.03 -0.01 0.06 -0.04 2.98 3.00 1nnrA1 TYR 62 HD2 0.15 0.02 -0.03 -0.04 7.15 7.24 1nnrA1 TYR 62 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.80 1nnrA1 THR 63 H -0.08 0.02 -0.46 -0.55 8.28 7.22 1nnrA1 THR 63 HA -0.11 0.02 0.42 -0.75 4.39 3.96 1nnrA1 THR 63 HB -0.11 0.02 0.10 -0.04 4.32 4.29 1nnrA1 THR 63 HG23 -0.10 0.00 -0.03 -0.04 1.22 1.06 1nnrA1 HIS 64 H -0.40 0.19 0.28 -0.55 8.41 7.93 1nnrA1 HIS 64 HA -1.04 0.19 0.52 -0.75 4.63 3.55 1nnrA1 HIS 64 HB2 -0.28 0.00 -0.21 -0.04 3.26 2.74 1nnrA1 HIS 64 HB3 -0.66 0.10 -0.29 -0.04 3.20 2.31 1nnrA1 HIS 64 HD2 0.11 -0.03 -0.38 -0.04 6.97 6.62 1nnrA1 HIS 64 HE1 -0.63 -0.05 -0.03 -0.04 7.75 6.99 1nnrA1 TYR 65 H -0.31 0.55 0.19 -0.55 8.29 8.17 1nnrA1 TYR 65 HA -0.26 0.07 0.73 -0.75 4.56 4.35 1nnrA1 TYR 65 HB2 -0.28 -0.01 0.15 -0.04 3.06 2.89 1nnrA1 TYR 65 HB3 -0.26 -0.00 -0.00 -0.04 2.98 2.68 1nnrA1 TYR 65 HD2 -0.09 0.04 -0.15 -0.04 7.15 6.91 1nnrA1 TYR 65 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.67 1nnrA1 ALA 66 H -0.16 0.17 0.13 -0.55 8.40 7.99 1nnrA1 ALA 66 HA -0.10 0.25 0.91 -0.75 4.34 4.65 1nnrA1 ALA 66 HB3 0.00 -0.00 -0.06 -0.04 1.41 1.31 1nnrA1 PHE 67 H 0.12 1.00 0.50 -0.55 8.34 9.40 1nnrA1 PHE 67 HA 0.12 0.09 0.88 -0.75 4.62 4.95 1nnrA1 PHE 67 HB2 0.14 0.01 0.12 -0.04 3.15 3.37 1nnrA1 PHE 67 HB3 0.08 0.04 0.09 -0.04 3.06 3.23 1nnrA1 PHE 67 HD2 0.29 0.00 -0.05 -0.04 7.28 7.48 1nnrA1 PHE 67 HE2 0.36 -0.03 -0.08 -0.04 7.38 7.59 1nnrA1 PHE 67 HZ 0.37 -0.04 -0.09 -0.04 7.32 7.52 1nnrA1 GLY 68 H 0.19 0.10 0.20 -0.55 8.43 8.38 1nnrA1 GLY 68 HA2 0.10 0.27 0.70 -0.51 4.01 4.57 1nnrA1 GLY 68 HA3 0.08 -0.03 0.38 -0.51 4.01 3.93 1nnrA1 ILE 69 H 0.02 0.43 0.31 -0.55 8.25 8.46 1nnrA1 ILE 69 HA -0.03 0.09 0.49 -0.75 4.18 3.97 1nnrA1 ILE 69 HB -0.12 0.15 -0.16 -0.04 1.89 1.71 1nnrA1 ILE 69 HG12 0.05 0.04 -0.20 -0.04 1.49 1.34 1nnrA1 ILE 69 HG13 -0.04 -0.10 0.09 -0.04 1.21 1.12 1nnrA1 ILE 69 HG23 0.14 -0.00 -0.33 -0.04 0.93 0.70 1nnrA1 ILE 69 HD13 -0.16 0.03 -0.16 -0.04 0.88 0.55 1nnrA1 ALA 70 H -0.00 0.17 0.12 -0.55 8.40 8.14 1nnrA1 ALA 70 HA -0.00 0.12 0.70 -0.75 4.34 4.39 1nnrA1 ALA 70 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1nnrA1 ALA 71 H -0.01 0.21 0.22 -0.55 8.40 8.27 1nnrA1 ALA 71 HA 0.01 0.08 0.47 -0.75 4.34 4.15 1nnrA1 ALA 71 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1nnrA1 ALA 72 H 0.02 0.06 -0.30 -0.55 8.40 7.64 1nnrA1 ALA 72 HA 0.04 0.13 0.33 -0.75 4.34 4.09 1nnrA1 ALA 72 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1nnrA1 ASP 73 H 0.06 0.51 -0.35 -0.55 8.40 8.07 1nnrA1 ASP 73 HA 0.04 0.20 0.89 -0.75 4.63 5.00 1nnrA1 ASP 73 HB2 0.03 -0.00 0.08 -0.04 2.71 2.78 1nnrA1 ASP 73 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 1nnrA1 PHE 74 H 0.19 0.34 -0.21 -0.55 8.34 8.11 1nnrA1 PHE 74 HA 0.05 0.05 0.09 -0.75 4.62 4.06 1nnrA1 PHE 74 HB2 0.01 0.01 -0.06 -0.04 3.15 3.06 1nnrA1 PHE 74 HB3 0.01 0.10 0.10 -0.04 3.06 3.24 1nnrA1 PHE 74 HD2 0.04 0.00 -0.21 -0.04 7.28 7.07 1nnrA1 PHE 74 HE2 0.12 0.08 -0.17 -0.04 7.38 7.37 1nnrA1 PHE 74 HZ 0.16 0.17 -0.35 -0.04 7.32 7.26 1nnrA1 ALA 75 H 0.12 0.18 -0.13 -0.55 8.40 8.02 1nnrA1 ALA 75 HA -0.18 0.06 0.52 -0.75 4.34 3.99 1nnrA1 ALA 75 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1nnrA1 ARG 76 H -0.03 0.16 -0.14 -0.55 8.46 7.90 1nnrA1 ARG 76 HA -0.08 0.04 0.42 -0.75 4.34 3.97 1nnrA1 ARG 76 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 1nnrA1 ARG 76 HB3 -0.00 0.11 0.03 -0.04 1.80 1.89 1nnrA1 ARG 76 HG2 -0.05 0.00 0.01 -0.04 1.67 1.59 1nnrA1 ARG 76 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 1nnrA1 ARG 76 HD2 0.00 0.03 -0.07 -0.04 3.22 3.14 1nnrA1 ARG 76 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.16 1nnrA1 PHE 77 H -0.01 0.37 -0.31 -0.55 8.34 7.83 1nnrA1 PHE 77 HA -0.18 0.11 0.49 -0.75 4.62 4.29 1nnrA1 PHE 77 HB2 -0.11 0.02 0.01 -0.04 3.15 3.02 1nnrA1 PHE 77 HB3 -0.25 0.05 0.04 -0.04 3.06 2.86 1nnrA1 PHE 77 HD2 -0.17 0.00 -0.11 -0.04 7.28 6.96 1nnrA1 PHE 77 HE2 -0.03 0.06 -0.06 -0.04 7.38 7.31 1nnrA1 PHE 77 HZ -0.05 -0.01 -0.11 -0.04 7.32 7.10 1nnrA1 ALA 78 H -0.49 0.52 0.04 -0.55 8.40 7.93 1nnrA1 ALA 78 HA -1.33 0.02 0.51 -0.75 4.34 2.78 1nnrA1 ALA 78 HB3 -0.84 0.02 0.08 -0.04 1.41 0.63 1nnrA1 ALA 79 H -0.34 0.57 -0.15 -0.55 8.40 7.93 1nnrA1 ALA 79 HA -0.20 0.00 0.35 -0.75 4.34 3.73 1nnrA1 ALA 79 HB3 -0.14 0.02 0.09 -0.04 1.41 1.35 1nnrA1 GLN 80 H -0.31 0.33 -0.48 -0.55 8.47 7.46 1nnrA1 GLN 80 HA -0.07 0.01 0.34 -0.75 4.36 3.87 1nnrA1 GLN 80 HB2 -0.14 0.06 0.15 -0.04 2.15 2.18 1nnrA1 GLN 80 HB3 -0.34 0.16 0.22 -0.04 2.02 2.02 1nnrA1 GLN 80 HG2 -0.20 -0.02 -0.17 -0.04 2.40 1.97 1nnrA1 GLN 80 HG3 -0.04 -0.06 0.03 -0.04 2.39 2.28 1nnrA1 GLN 80 HE21 -0.11 0.07 0.04 -0.04 6.97 6.93 1nnrA1 GLN 80 HE22 -0.28 -0.05 0.05 -0.04 7.69 7.37 1nnrA1 LEU 81 H -0.54 0.44 -0.03 -0.55 8.37 7.69 1nnrA1 LEU 81 HA -0.22 0.07 0.52 -0.75 4.35 3.97 1nnrA1 LEU 81 HB2 -0.64 0.07 0.15 -0.04 1.64 1.18 1nnrA1 LEU 81 HB3 -0.09 -0.04 -0.10 -0.04 1.64 1.37 1nnrA1 LEU 81 HG -0.41 -0.02 -0.02 -0.04 1.64 1.14 1nnrA1 LEU 81 HD13 -1.07 0.04 -0.05 -0.04 0.93 -0.19 1nnrA1 LEU 81 HD23 -0.99 -0.02 -0.13 -0.04 0.89 -0.30 1nnrA1 ARG 82 H -0.24 0.65 -0.10 -0.55 8.46 8.22 1nnrA1 ARG 82 HA 0.06 0.06 0.52 -0.75 4.34 4.22 1nnrA1 ARG 82 HB2 -0.13 0.15 0.12 -0.04 1.90 1.99 1nnrA1 ARG 82 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.69 1nnrA1 ARG 82 HG2 0.09 -0.01 0.03 -0.04 1.67 1.74 1nnrA1 ARG 82 HG3 0.07 -0.04 0.01 -0.04 1.67 1.67 1nnrA1 ARG 82 HD2 -0.22 0.02 -0.18 -0.04 3.22 2.80 1nnrA1 ARG 82 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1nnrA1 ALA 83 H -0.07 0.45 -0.18 -0.55 8.40 8.06 1nnrA1 ALA 83 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 1nnrA1 ALA 83 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 1nnrA1 HIS 84 H 0.10 0.37 -0.32 -0.55 8.41 8.02 1nnrA1 HIS 84 HA -0.02 0.06 0.65 -0.75 4.63 4.57 1nnrA1 HIS 84 HB2 -0.07 0.11 0.18 -0.04 3.26 3.44 1nnrA1 HIS 84 HB3 -0.00 -0.08 0.11 -0.04 3.20 3.19 1nnrA1 HIS 84 HD2 -0.01 -0.05 0.02 -0.04 6.97 6.89 1nnrA1 HIS 84 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.59 1nnrA1 GLY 85 H 0.05 0.38 -0.48 -0.55 8.43 7.83 1nnrA1 GLY 85 HA2 0.05 0.04 0.31 -0.51 4.01 3.90 1nnrA1 GLY 85 HA3 0.05 -0.01 0.41 -0.51 4.01 3.95 1nnrA1 VAL 86 H 0.11 0.47 0.01 -0.55 8.24 8.28 1nnrA1 VAL 86 HA 0.19 0.05 0.34 -0.75 4.13 3.95 1nnrA1 VAL 86 HB 0.19 -0.10 -0.14 -0.04 2.12 2.03 1nnrA1 VAL 86 HG13 0.43 -0.01 0.02 -0.04 0.97 1.36 1nnrA1 VAL 86 HG23 0.12 0.06 -0.01 -0.04 0.95 1.08 1nnrA1 ARG 87 H 0.18 0.15 0.17 -0.55 8.46 8.41 1nnrA1 ARG 87 HA 0.13 0.18 0.99 -0.75 4.34 4.88 1nnrA1 ARG 87 HB2 0.10 0.04 0.10 -0.04 1.90 2.10 1nnrA1 ARG 87 HB3 0.13 -0.08 0.05 -0.04 1.80 1.86 1nnrA1 ARG 87 HG2 0.11 0.13 -0.13 -0.04 1.67 1.74 1nnrA1 ARG 87 HG3 0.08 0.01 0.06 -0.04 1.67 1.77 1nnrA1 ARG 87 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.16 1nnrA1 ARG 87 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1nnrA1 GLU 88 H 0.11 0.17 0.15 -0.55 8.60 8.49 1nnrA1 GLU 88 HA 0.08 0.31 0.88 -0.75 4.29 4.80 1nnrA1 GLU 88 HB2 0.04 -0.03 0.03 -0.04 2.09 2.10 1nnrA1 GLU 88 HB3 -0.06 0.01 0.14 -0.04 1.99 2.04 1nnrA1 GLU 88 HG2 0.03 0.03 -0.08 -0.04 2.34 2.29 1nnrA1 GLU 88 HG3 0.14 0.04 0.05 -0.04 2.34 2.52 1nnrA1 TRP 89 H -0.04 0.17 0.00 -0.55 7.97 7.55 1nnrA1 TRP 89 HA -0.01 0.24 0.87 -0.75 4.62 4.96 1nnrA1 TRP 89 HB2 -0.05 0.02 0.05 -0.04 3.23 3.20 1nnrA1 TRP 89 HB3 -0.03 0.04 -0.13 -0.04 3.23 3.07 1nnrA1 TRP 89 HD1 -0.01 -0.02 -0.35 -0.04 7.22 6.80 1nnrA1 TRP 89 HE1 -0.02 0.23 0.13 -0.04 10.20 10.50 1nnrA1 TRP 89 HE3 -0.10 0.01 -0.16 -0.04 7.59 7.29 1nnrA1 TRP 89 HZ2 -0.20 -0.01 -0.21 -0.04 7.44 6.98 1nnrA1 TRP 89 HZ3 -0.07 -0.03 -0.11 -0.04 7.13 6.88 1nnrA1 TRP 89 HH2 -1.25 -0.00 -0.14 -0.04 7.19 5.75 1nnrA1 LYS 90 H -0.44 0.16 0.03 -0.55 8.42 7.62 1nnrA1 LYS 90 HA -0.31 0.13 0.72 -0.75 4.32 4.11 1nnrA1 LYS 90 HB2 -1.69 0.05 -0.41 -0.04 1.87 -0.21 1nnrA1 LYS 90 HB3 -1.94 -0.09 -0.14 -0.04 1.79 -0.42 1nnrA1 LYS 90 HG2 -0.61 0.21 -0.09 -0.04 1.46 0.93 1nnrA1 LYS 90 HG3 -0.43 0.02 0.01 -0.04 1.46 1.03 1nnrA1 LYS 90 HD2 -1.20 0.00 -0.12 -0.04 1.69 0.33 1nnrA1 LYS 90 HD3 -1.74 -0.07 -0.17 -0.04 1.68 -0.33 1nnrA1 LYS 90 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 1nnrA1 LYS 90 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.87 1nnrA1 GLN 91 H -0.20 0.17 0.10 -0.55 8.47 7.99 1nnrA1 GLN 91 HA -0.01 0.12 0.85 -0.75 4.36 4.57 1nnrA1 GLN 91 HB2 -0.03 0.01 0.05 -0.04 2.15 2.15 1nnrA1 GLN 91 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 1nnrA1 GLN 91 HG2 0.00 0.01 -0.10 -0.04 2.40 2.26 1nnrA1 GLN 91 HG3 0.03 0.08 -0.08 -0.04 2.39 2.38 1nnrA1 GLN 91 HE21 0.06 -0.00 0.03 -0.04 6.97 7.01 1nnrA1 GLN 91 HE22 0.05 -0.01 0.08 -0.04 7.69 7.78 1nnrA1 ASN 92 H 0.12 0.16 0.14 -0.55 8.53 8.40 1nnrA1 ASN 92 HA 0.23 -0.03 0.40 -0.75 4.76 4.61 1nnrA1 ASN 92 HB2 0.27 0.15 0.15 -0.04 2.88 3.41 1nnrA1 ASN 92 HB3 0.15 -0.02 0.20 -0.04 2.79 3.08 1nnrA1 ASN 92 HD21 0.06 0.63 0.03 -0.04 7.03 7.71 1nnrA1 ASN 92 HD22 0.07 -0.13 0.05 -0.04 7.74 7.69 1nnrA1 ARG 93 H 0.04 0.00 0.21 -0.55 8.46 8.16 1nnrA1 ARG 93 HA 0.04 0.24 0.98 -0.75 4.34 4.85 1nnrA1 ARG 93 HB2 -0.03 -0.03 0.06 -0.04 1.90 1.86 1nnrA1 ARG 93 HB3 0.00 -0.01 0.02 -0.04 1.80 1.78 1nnrA1 ARG 93 HG2 -0.05 0.09 -0.19 -0.04 1.67 1.47 1nnrA1 ARG 93 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.51 1nnrA1 ARG 93 HD2 0.02 0.27 -0.10 -0.04 3.22 3.38 1nnrA1 ARG 93 HD3 -0.00 -0.08 -0.35 -0.04 3.22 2.74 1nnrA1 SER 94 H 0.09 -0.09 0.09 -0.55 8.46 8.01 1nnrA1 SER 94 HA 0.13 0.12 0.54 -0.75 4.49 4.53 1nnrA1 SER 94 HB2 0.16 -0.04 0.10 -0.04 3.95 4.14 1nnrA1 SER 94 HB3 0.12 -0.01 0.08 -0.04 3.93 4.07 1nnrA1 GLU 95 H 0.14 0.05 0.10 -0.55 8.60 8.34 1nnrA1 GLU 95 HA 0.07 0.06 0.40 -0.75 4.29 4.07 1nnrA1 GLU 95 HB2 0.07 0.05 0.08 -0.04 2.09 2.24 1nnrA1 GLU 95 HB3 0.10 -0.04 0.09 -0.04 1.99 2.10 1nnrA1 GLU 95 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.24 1nnrA1 GLU 95 HG3 0.04 0.02 -0.06 -0.04 2.34 2.31 1nnrA1 GLY 96 H 0.03 0.03 0.11 -0.55 8.43 8.05 1nnrA1 GLY 96 HA2 -0.07 -0.12 0.42 -0.51 4.01 3.73 1nnrA1 GLY 96 HA3 -0.02 0.31 0.65 -0.51 4.01 4.44 1nnrA1 ASP 97 H -0.27 0.02 0.21 -0.55 8.40 7.81 1nnrA1 ASP 97 HA -0.21 0.15 0.59 -0.75 4.63 4.40 1nnrA1 ASP 97 HB2 -0.83 -0.10 0.16 -0.04 2.71 1.91 1nnrA1 ASP 97 HB3 -1.92 0.05 0.02 -0.04 2.70 0.81 1nnrA1 SER 98 H -0.01 0.27 0.25 -0.55 8.46 8.42 1nnrA1 SER 98 HA 0.15 0.39 0.69 -0.75 4.49 4.96 1nnrA1 SER 98 HB2 0.09 -0.03 -0.06 -0.04 3.95 3.91 1nnrA1 SER 98 HB3 -0.55 -0.04 -0.11 -0.04 3.93 3.19 1nnrA1 PHE 99 H 0.24 0.52 0.23 -0.55 8.34 8.78 1nnrA1 PHE 99 HA 0.17 0.12 0.80 -0.75 4.62 4.96 1nnrA1 PHE 99 HB2 0.19 0.01 -0.06 -0.04 3.15 3.25 1nnrA1 PHE 99 HB3 0.31 -0.04 0.12 -0.04 3.06 3.40 1nnrA1 PHE 99 HD2 0.07 -0.02 -0.04 -0.04 7.28 7.25 1nnrA1 PHE 99 HE2 -0.26 0.01 -0.09 -0.04 7.38 7.00 1nnrA1 PHE 99 HZ -0.05 0.04 -0.17 -0.04 7.32 7.09 1nnrA1 TYR 100 H -0.15 0.24 0.17 -0.55 8.29 8.00 1nnrA1 TYR 100 HA 0.02 0.27 0.83 -0.75 4.56 4.92 1nnrA1 TYR 100 HB2 -0.80 0.04 0.23 -0.04 3.06 2.49 1nnrA1 TYR 100 HB3 -2.05 0.03 0.02 -0.04 2.98 0.94 1nnrA1 TYR 100 HD2 -0.25 0.11 -0.16 -0.04 7.15 6.81 1nnrA1 TYR 100 HE2 -0.09 -0.02 -0.19 -0.04 6.85 6.50 1nnrA1 PHE 101 H 0.28 0.67 0.32 -0.55 8.34 9.06 1nnrA1 PHE 101 HA 0.20 0.24 0.90 -0.75 4.62 5.21 1nnrA1 PHE 101 HB2 0.14 0.07 -0.05 -0.04 3.15 3.27 1nnrA1 PHE 101 HB3 -0.46 -0.01 -0.43 -0.04 3.06 2.12 1nnrA1 PHE 101 HD2 0.21 0.08 -0.37 -0.04 7.28 7.16 1nnrA1 PHE 101 HE2 0.48 -0.04 -0.23 -0.04 7.38 7.54 1nnrA1 PHE 101 HZ 0.62 0.01 -0.17 -0.04 7.32 7.74 1nnrA1 LEU 102 H 0.34 0.54 0.30 -0.55 8.37 8.99 1nnrA1 LEU 102 HA -0.00 0.37 1.01 -0.75 4.35 4.97 1nnrA1 LEU 102 HB2 0.09 -0.04 0.08 -0.04 1.64 1.73 1nnrA1 LEU 102 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.54 1nnrA1 LEU 102 HG 0.23 0.00 -0.19 -0.04 1.64 1.64 1nnrA1 LEU 102 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.81 1nnrA1 LEU 102 HD23 -0.25 0.03 -0.23 -0.04 0.89 0.39 1nnrA1 ASP 103 H -0.01 0.40 0.23 -0.55 8.40 8.47 1nnrA1 ASP 103 HA -1.14 0.19 0.58 -0.75 4.63 3.50 1nnrA1 ASP 103 HB2 -0.84 0.03 0.14 -0.04 2.71 2.00 1nnrA1 ASP 103 HB3 0.04 0.08 0.06 -0.04 2.70 2.83 1nnrA1 PRO 104 HA -0.13 0.19 0.42 -0.51 4.44 4.40 1nnrA1 PRO 104 HB2 -0.07 -0.07 -0.04 -0.04 2.28 2.06 1nnrA1 PRO 104 HB3 -0.07 0.08 0.06 -0.04 2.02 2.05 1nnrA1 PRO 104 HG2 -0.13 -0.00 -0.10 -0.04 2.03 1.75 1nnrA1 PRO 104 HG3 -0.21 0.13 0.03 -0.04 2.03 1.95 1nnrA1 PRO 104 HD2 -0.58 0.04 0.20 -0.04 3.68 3.30 1nnrA1 PRO 104 HD3 -2.15 0.19 0.19 -0.04 3.65 1.84 1nnrA1 ASP 105 H -0.04 0.01 -0.31 -0.55 8.40 7.51 1nnrA1 ASP 105 HA -0.08 0.22 0.70 -0.75 4.63 4.72 1nnrA1 ASP 105 HB2 0.11 -0.04 0.04 -0.04 2.71 2.78 1nnrA1 ASP 105 HB3 -0.02 0.05 0.10 -0.04 2.70 2.78 1nnrA1 GLY 106 H -0.11 0.28 -0.33 -0.55 8.43 7.72 1nnrA1 GLY 106 HA2 -0.12 0.08 0.19 -0.51 4.01 3.66 1nnrA1 GLY 106 HA3 -0.18 0.19 0.41 -0.51 4.01 3.92 1nnrA1 HIS 107 H -0.17 -0.08 -0.19 -0.55 8.41 7.41 1nnrA1 HIS 107 HA -0.04 0.11 0.60 -0.75 4.63 4.54 1nnrA1 HIS 107 HB2 0.14 -0.13 0.09 -0.04 3.26 3.32 1nnrA1 HIS 107 HB3 0.27 0.09 0.01 -0.04 3.20 3.53 1nnrA1 HIS 107 HD2 0.12 -0.15 -0.01 -0.04 6.97 6.88 1nnrA1 HIS 107 HE1 0.17 -0.05 0.05 -0.04 7.75 7.88 1nnrA1 ARG 108 H -0.32 0.22 0.24 -0.55 8.46 8.05 1nnrA1 ARG 108 HA -0.48 0.14 0.83 -0.75 4.34 4.07 1nnrA1 ARG 108 HB2 -0.79 0.20 0.29 -0.04 1.90 1.56 1nnrA1 ARG 108 HB3 -1.41 -0.05 -0.03 -0.04 1.80 0.27 1nnrA1 ARG 108 HG2 -2.25 -0.07 -0.02 -0.04 1.67 -0.70 1nnrA1 ARG 108 HG3 -0.79 0.07 0.07 -0.04 1.67 0.98 1nnrA1 ARG 108 HD2 -0.73 0.13 0.09 -0.04 3.22 2.66 1nnrA1 ARG 108 HD3 -1.89 -0.10 -0.06 -0.04 3.22 1.13 1nnrA1 LEU 109 H -0.06 0.89 0.48 -0.55 8.37 9.13 1nnrA1 LEU 109 HA -0.07 0.17 0.97 -0.75 4.35 4.67 1nnrA1 LEU 109 HB2 -1.24 0.01 -0.03 -0.04 1.64 0.34 1nnrA1 LEU 109 HB3 -0.08 -0.03 0.11 -0.04 1.64 1.61 1nnrA1 LEU 109 HG 0.06 0.10 -0.24 -0.04 1.64 1.51 1nnrA1 LEU 109 HD13 0.41 -0.02 -0.18 -0.04 0.93 1.11 1nnrA1 LEU 109 HD23 0.47 -0.00 -0.13 -0.04 0.89 1.18 1nnrA1 GLU 110 H -0.07 0.46 0.38 -0.55 8.60 8.83 1nnrA1 GLU 110 HA 0.17 0.30 0.88 -0.75 4.29 4.88 1nnrA1 GLU 110 HB2 0.09 0.05 -0.14 -0.04 2.09 2.05 1nnrA1 GLU 110 HB3 0.13 -0.08 -0.25 -0.04 1.99 1.75 1nnrA1 GLU 110 HG2 0.10 -0.10 -0.66 -0.04 2.34 1.63 1nnrA1 GLU 110 HG3 -0.17 0.03 -0.27 -0.04 2.34 1.89 1nnrA1 ALA 111 H 0.50 0.64 0.31 -0.55 8.40 9.31 1nnrA1 ALA 111 HA 0.33 0.28 0.93 -0.75 4.34 5.12 1nnrA1 ALA 111 HB3 0.36 -0.01 0.02 -0.04 1.41 1.74 1nnrA1 HIS 112 H 0.23 0.70 0.25 -0.55 8.41 9.05 1nnrA1 HIS 112 HA 0.03 0.32 1.02 -0.75 4.63 5.24 1nnrA1 HIS 112 HB2 0.03 -0.05 -0.28 -0.04 3.26 2.92 1nnrA1 HIS 112 HB3 0.05 -0.01 -0.13 -0.04 3.20 3.07 1nnrA1 HIS 112 HD2 0.04 -0.03 -0.41 -0.04 6.97 6.53 1nnrA1 HIS 112 HE1 0.03 0.42 -0.02 -0.04 7.75 8.13 1nnrA1 VAL 113 H -0.41 0.80 0.23 -0.55 8.24 8.31 1nnrA1 VAL 113 HA -0.19 0.17 0.93 -0.75 4.13 4.29 1nnrA1 VAL 113 HB -0.33 -0.15 0.30 -0.04 2.12 1.90 1nnrA1 VAL 113 HG13 -0.12 -0.02 0.05 -0.04 0.97 0.83 1nnrA1 VAL 113 HG23 -0.17 0.04 -0.14 -0.04 0.95 0.64 1nnrA1 GLY 114 H -0.19 0.33 0.17 -0.55 8.43 8.19 1nnrA1 GLY 114 HA2 -0.08 -0.02 0.23 -0.51 4.01 3.63 1nnrA1 GLY 114 HA3 -0.12 0.18 0.72 -0.51 4.01 4.28 1nnrA1 ASP 115 H 0.08 0.14 0.19 -0.55 8.40 8.26 1nnrA1 ASP 115 HA 0.12 0.26 0.65 -0.75 4.63 4.91 1nnrA1 ASP 115 HB2 0.05 -0.01 0.16 -0.04 2.71 2.88 1nnrA1 ASP 115 HB3 0.04 0.17 -0.31 -0.04 2.70 2.55 1nnrA1 LEU 116 H 0.06 0.22 0.16 -0.55 8.37 8.27 1nnrA1 LEU 116 HA 0.07 0.14 0.43 -0.75 4.35 4.24 1nnrA1 LEU 116 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 1nnrA1 LEU 116 HB3 0.05 -0.02 0.18 -0.04 1.64 1.81 1nnrA1 LEU 116 HG 0.05 -0.02 -0.16 -0.04 1.64 1.47 1nnrA1 LEU 116 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 1nnrA1 LEU 116 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 1nnrA1 ARG 117 H 0.05 0.11 -0.05 -0.55 8.46 8.01 1nnrA1 ARG 117 HA 0.05 0.11 0.46 -0.75 4.34 4.20 1nnrA1 ARG 117 HB2 0.03 -0.05 0.00 -0.04 1.90 1.84 1nnrA1 ARG 117 HB3 0.02 0.07 -0.04 -0.04 1.80 1.82 1nnrA1 ARG 117 HG2 0.03 0.07 0.03 -0.04 1.67 1.76 1nnrA1 ARG 117 HG3 0.03 -0.06 0.06 -0.04 1.67 1.67 1nnrA1 ARG 117 HD2 0.02 0.06 0.00 -0.04 3.22 3.26 1nnrA1 ARG 117 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1nnrA1 SER 118 H 0.05 0.05 -0.25 -0.55 8.46 7.76 1nnrA1 SER 118 HA 0.02 0.11 0.48 -0.75 4.49 4.35 1nnrA1 SER 118 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 1nnrA1 SER 118 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1nnrA1 ARG 119 H 0.08 0.31 -0.25 -0.55 8.46 8.04 1nnrA1 ARG 119 HA 0.07 0.04 0.33 -0.75 4.34 4.03 1nnrA1 ARG 119 HB2 0.12 0.04 0.07 -0.04 1.90 2.09 1nnrA1 ARG 119 HB3 0.08 0.14 0.15 -0.04 1.80 2.14 1nnrA1 ARG 119 HG2 0.11 0.01 -0.05 -0.04 1.67 1.69 1nnrA1 ARG 119 HG3 0.08 0.01 -0.23 -0.04 1.67 1.49 1nnrA1 ARG 119 HD2 0.17 0.02 -0.01 -0.04 3.22 3.37 1nnrA1 ARG 119 HD3 0.08 -0.06 0.09 -0.04 3.22 3.29 1nnrA1 LEU 120 H 0.07 0.56 0.07 -0.55 8.37 8.53 1nnrA1 LEU 120 HA 0.16 0.07 0.62 -0.75 4.35 4.45 1nnrA1 LEU 120 HB2 0.08 0.03 0.16 -0.04 1.64 1.87 1nnrA1 LEU 120 HB3 0.16 -0.01 0.04 -0.04 1.64 1.79 1nnrA1 LEU 120 HG 0.08 0.17 0.09 -0.04 1.64 1.94 1nnrA1 LEU 120 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.87 1nnrA1 LEU 120 HD23 0.12 -0.00 0.02 -0.04 0.89 0.99 1nnrA1 ALA 121 H 0.04 0.46 -0.24 -0.55 8.40 8.11 1nnrA1 ALA 121 HA -0.02 0.01 0.31 -0.75 4.34 3.89 1nnrA1 ALA 121 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1nnrA1 ALA 122 H 0.02 0.44 -0.05 -0.55 8.40 8.26 1nnrA1 ALA 122 HA -0.00 0.03 0.50 -0.75 4.34 4.11 1nnrA1 ALA 122 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1nnrA1 CYS 123 H 0.01 0.41 -0.40 -0.55 8.50 7.97 1nnrA1 CYS 123 HA -0.17 0.15 0.23 -0.75 4.58 4.03 1nnrA1 CYS 123 HB2 0.11 0.08 0.27 -0.04 2.97 3.39 1nnrA1 CYS 123 HB3 0.04 -0.09 0.01 -0.04 2.97 2.88 1nnrA1 ARG 124 H 0.00 0.47 -0.18 -0.55 8.46 8.19 1nnrA1 ARG 124 HA -0.21 -0.00 0.28 -0.75 4.34 3.66 1nnrA1 ARG 124 HB2 -0.14 0.09 0.11 -0.04 1.90 1.91 1nnrA1 ARG 124 HB3 -0.28 -0.05 0.06 -0.04 1.80 1.49 1nnrA1 ARG 124 HG2 -1.03 -0.07 -0.02 -0.04 1.67 0.51 1nnrA1 ARG 124 HG3 -0.17 0.26 0.00 -0.04 1.67 1.73 1nnrA1 ARG 124 HD2 -0.27 0.01 -0.02 -0.04 3.22 2.89 1nnrA1 ARG 124 HD3 -0.62 -0.05 -0.03 -0.04 3.22 2.48 1nnrA1 GLN 125 H -0.03 0.22 -0.42 -0.55 8.47 7.70 1nnrA1 GLN 125 HA -0.03 0.03 0.35 -0.75 4.36 3.96 1nnrA1 GLN 125 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1nnrA1 GLN 125 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.97 1nnrA1 GLN 125 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.26 1nnrA1 GLN 125 HG3 -0.04 0.20 0.10 -0.04 2.39 2.61 1nnrA1 GLN 125 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1nnrA1 GLN 125 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1nnrA1 ALA 126 H -0.02 0.40 -0.20 -0.55 8.40 8.03 1nnrA1 ALA 126 HA 0.00 0.13 0.70 -0.75 4.34 4.42 1nnrA1 ALA 126 HB3 0.01 -0.03 0.04 -0.04 1.41 1.38 1nnrA1 PRO 127 HA -0.12 -0.07 0.44 -0.51 4.44 4.18 1nnrA1 PRO 127 HB2 0.08 0.02 0.00 -0.04 2.28 2.34 1nnrA1 PRO 127 HB3 0.17 0.01 0.05 -0.04 2.02 2.21 1nnrA1 PRO 127 HG2 0.05 -0.06 0.06 -0.04 2.03 2.03 1nnrA1 PRO 127 HG3 0.06 0.04 0.05 -0.04 2.03 2.14 1nnrA1 PRO 127 HD2 0.02 0.03 0.03 -0.04 3.68 3.72 1nnrA1 PRO 127 HD3 0.01 0.27 -0.31 -0.04 3.65 3.58 1nnrA1 TYR 128 H -0.19 0.03 0.15 -0.55 8.29 7.73 1nnrA1 TYR 128 HA 0.01 0.08 0.52 -0.75 4.56 4.41 1nnrA1 TYR 128 HB2 -0.03 -0.02 0.02 -0.04 3.06 2.99 1nnrA1 TYR 128 HB3 -0.02 -0.00 0.11 -0.04 2.98 3.04 1nnrA1 TYR 128 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.11 1nnrA1 TYR 128 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1nnrA1 ALA 129 H 0.10 0.09 0.13 -0.55 8.40 8.17 1nnrA1 ALA 129 HA 0.05 0.05 0.54 -0.75 4.34 4.22 1nnrA1 ALA 129 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1nnrA1 GLY 130 H 0.04 0.16 0.23 -0.55 8.43 8.30 1nnrA1 GLY 130 HA2 0.02 0.00 0.28 -0.51 4.01 3.80 1nnrA1 GLY 130 HA3 0.01 0.06 0.32 -0.51 4.01 3.90 1nnrA1 MET 131 H 0.04 0.25 -0.07 -0.55 8.47 8.14 1nnrA1 MET 131 HA -0.06 0.08 0.16 -0.75 4.52 3.95 1nnrA1 MET 131 HB2 0.02 0.07 -0.07 -0.04 2.15 2.12 1nnrA1 MET 131 HB3 0.04 0.03 -0.02 -0.04 2.03 2.04 1nnrA1 MET 131 HG2 -0.66 -0.00 -0.26 -0.04 2.63 1.67 1nnrA1 MET 131 HG3 -0.29 -0.02 -0.02 -0.04 2.56 2.19 1nnrA1 MET 131 HE3 -0.34 0.00 -0.05 -0.04 2.10 1.67 1nnrA1 ARG 132 H -0.24 0.25 0.16 -0.55 8.46 8.07 1nnrA1 ARG 132 HA 0.05 0.11 0.71 -0.75 4.34 4.45 1nnrA1 ARG 132 HB2 -0.05 0.05 0.09 -0.04 1.90 1.95 1nnrA1 ARG 132 HB3 -0.04 0.01 -0.10 -0.04 1.80 1.63 1nnrA1 ARG 132 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 1nnrA1 ARG 132 HG3 0.03 0.01 -0.00 -0.04 1.67 1.66 1nnrA1 ARG 132 HD2 0.00 0.08 -0.50 -0.04 3.22 2.76 1nnrA1 ARG 132 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 1nnrA1 PHE 133 H 0.27 0.17 0.17 -0.55 8.34 8.39 1nnrA1 PHE 133 HA 0.01 0.13 0.74 -0.75 4.62 4.75 1nnrA1 PHE 133 HB2 -0.00 0.05 0.06 -0.04 3.15 3.22 1nnrA1 PHE 133 HB3 -0.00 -0.09 0.09 -0.04 3.06 3.02 1nnrA1 PHE 133 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 1nnrA1 PHE 133 HE2 -0.03 0.05 -0.11 -0.04 7.38 7.25 1nnrA1 PHE 133 HZ -0.08 0.03 -0.46 -0.04 7.32 6.77 1nnrA1 ALA 134 H 0.15 0.10 0.06 -0.55 8.40 8.15 1nnrA1 ALA 134 HA 0.05 0.23 0.54 -0.75 4.34 4.41 1nnrA1 ALA 134 HB3 0.04 0.02 0.05 -0.04 1.41 1.48