============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 25.691 37.970 10.148 -99.200 -91.000 TYR 11 0.840 22.052 52.780 12.784 -99.200 -91.000 TYR 15 0.840 24.199 56.960 12.215 -99.200 -91.000 HIS 16 0.900 30.853 54.260 17.485 -99.200 -91.000 TYR 22 0.840 18.774 44.864 15.897 -99.200 -91.000 TRP 33 1.040 10.148 36.531 22.831 -99.200 -91.000 TRP6 33 1.020 12.214 36.380 23.961 -99.200 -91.000 PHE 54 1.000 28.947 35.906 23.544 -99.200 -91.000 TRP 69 1.040 33.475 40.927 23.562 -99.200 -91.000 TRP6 69 1.020 33.792 41.351 21.255 -99.200 -91.000 TYR 76 0.840 12.663 37.121 14.683 -99.200 -91.000 PHE 80 1.000 9.368 28.705 18.570 -99.200 -91.000 TYR 88 0.840 26.717 45.773 19.858 -99.200 -91.000 TRP 92 1.040 32.352 51.491 19.329 -99.200 -91.000 TRP6 92 1.020 30.095 50.797 19.442 -99.200 -91.000 TYR 95 0.840 35.755 39.320 16.257 -99.200 -91.000 HIS 100 0.900 22.961 29.937 20.423 -99.200 -91.000 TYR 101 0.840 25.627 33.823 20.906 -99.200 -91.000 PHE 104 1.000 31.846 34.081 18.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1brnM1 VAL 3 HA -0.08 -0.09 0.18 -0.75 4.13 3.39 1brnM1 VAL 3 HB -0.05 -0.06 0.01 -0.04 2.12 1.99 1brnM1 VAL 3 HG13 -0.09 -0.02 -0.26 -0.04 0.97 0.55 1brnM1 VAL 3 HG23 -0.07 0.03 0.05 -0.04 0.95 0.93 1brnM1 ILE 4 H -0.08 0.23 0.02 -0.55 8.25 7.87 1brnM1 ILE 4 HA -0.01 0.11 0.84 -0.75 4.18 4.37 1brnM1 ILE 4 HB -0.06 -0.02 0.13 -0.04 1.89 1.90 1brnM1 ILE 4 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 1brnM1 ILE 4 HG13 -0.05 0.01 -0.27 -0.04 1.21 0.86 1brnM1 ILE 4 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 1brnM1 ILE 4 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.80 1brnM1 ASN 5 H -0.00 0.11 0.06 -0.55 8.53 8.15 1brnM1 ASN 5 HA 0.09 0.26 0.66 -0.75 4.76 5.02 1brnM1 ASN 5 HB2 -0.02 -0.07 0.16 -0.04 2.88 2.91 1brnM1 ASN 5 HB3 -0.09 0.15 -0.23 -0.04 2.79 2.58 1brnM1 ASN 5 HD21 -0.05 0.01 -0.18 -0.04 7.03 6.77 1brnM1 ASN 5 HD22 -0.04 0.29 -0.07 -0.04 7.74 7.87 1brnM1 THR 6 H 0.01 0.06 0.14 -0.55 8.28 7.94 1brnM1 THR 6 HA -0.09 0.22 0.85 -0.75 4.39 4.62 1brnM1 THR 6 HB 0.05 0.01 0.15 -0.04 4.32 4.49 1brnM1 THR 6 HG23 0.01 0.05 0.02 -0.04 1.22 1.25 1brnM1 PHE 7 H 0.02 0.21 0.15 -0.55 8.34 8.17 1brnM1 PHE 7 HA 0.06 0.13 0.30 -0.75 4.62 4.35 1brnM1 PHE 7 HB2 0.04 -0.03 0.14 -0.04 3.15 3.26 1brnM1 PHE 7 HB3 0.05 0.08 -0.07 -0.04 3.06 3.08 1brnM1 PHE 7 HD2 0.05 0.01 0.01 -0.04 7.28 7.31 1brnM1 PHE 7 HE2 0.04 0.13 -0.04 -0.04 7.38 7.47 1brnM1 PHE 7 HZ 0.01 0.11 0.06 -0.04 7.32 7.46 1brnM1 ASP 8 H 0.18 0.10 -0.07 -0.55 8.40 8.06 1brnM1 ASP 8 HA 0.11 0.15 0.46 -0.75 4.63 4.59 1brnM1 ASP 8 HB2 0.08 -0.05 0.06 -0.04 2.71 2.77 1brnM1 ASP 8 HB3 0.06 0.09 -0.04 -0.04 2.70 2.77 1brnM1 GLY 9 H 0.08 -0.03 -0.29 -0.55 8.43 7.64 1brnM1 GLY 9 HA2 0.07 0.13 0.40 -0.51 4.01 4.10 1brnM1 GLY 9 HA3 0.06 -0.02 0.28 -0.51 4.01 3.81 1brnM1 VAL 10 H 0.08 0.66 -0.13 -0.55 8.24 8.30 1brnM1 VAL 10 HA 0.09 0.08 0.42 -0.75 4.13 3.96 1brnM1 VAL 10 HB 0.06 0.05 -0.03 -0.04 2.12 2.15 1brnM1 VAL 10 HG13 -0.08 0.00 -0.15 -0.04 0.97 0.70 1brnM1 VAL 10 HG23 0.11 0.01 -0.18 -0.04 0.95 0.86 1brnM1 ALA 11 H 0.11 0.54 -0.16 -0.55 8.40 8.35 1brnM1 ALA 11 HA 0.10 0.01 0.32 -0.75 4.34 4.02 1brnM1 ALA 11 HB3 0.11 0.00 0.04 -0.04 1.41 1.53 1brnM1 ASP 12 H 0.07 0.54 -0.22 -0.55 8.40 8.25 1brnM1 ASP 12 HA -0.01 0.03 0.41 -0.75 4.63 4.31 1brnM1 ASP 12 HB2 0.06 0.08 0.17 -0.04 2.71 2.98 1brnM1 ASP 12 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 1brnM1 TYR 13 H 0.17 0.46 -0.16 -0.55 8.29 8.21 1brnM1 TYR 13 HA 0.03 -0.00 0.41 -0.75 4.56 4.24 1brnM1 TYR 13 HB2 0.06 0.04 0.15 -0.04 3.06 3.27 1brnM1 TYR 13 HB3 0.03 0.05 0.16 -0.04 2.98 3.18 1brnM1 TYR 13 HD2 0.09 0.12 -0.13 -0.04 7.15 7.19 1brnM1 TYR 13 HE2 -0.01 0.06 -0.24 -0.04 6.85 6.62 1brnM1 LEU 14 H 0.11 0.71 -0.10 -0.55 8.37 8.55 1brnM1 LEU 14 HA 0.01 0.05 0.33 -0.75 4.35 3.99 1brnM1 LEU 14 HB2 0.06 0.09 0.11 -0.04 1.64 1.85 1brnM1 LEU 14 HB3 0.11 -0.03 -0.15 -0.04 1.64 1.54 1brnM1 LEU 14 HG -0.07 0.06 -0.07 -0.04 1.64 1.52 1brnM1 LEU 14 HD13 -0.12 -0.04 -0.21 -0.04 0.93 0.53 1brnM1 LEU 14 HD23 -0.31 0.01 -0.30 -0.04 0.89 0.24 1brnM1 GLN 15 H -0.04 0.58 -0.15 -0.55 8.47 8.31 1brnM1 GLN 15 HA -0.12 0.02 0.40 -0.75 4.36 3.91 1brnM1 THR 16 H -0.31 0.50 -0.17 -0.55 8.28 7.75 1brnM1 THR 16 HA -0.50 0.05 0.53 -0.75 4.39 3.71 1brnM1 THR 16 HB -0.83 0.01 0.17 -0.04 4.32 3.63 1brnM1 THR 16 HG23 -1.06 -0.03 -0.10 -0.04 1.22 -0.01 1brnM1 TYR 17 H -0.50 0.76 0.14 -0.55 8.29 8.15 1brnM1 TYR 17 HA -0.38 0.19 0.89 -0.75 4.56 4.50 1brnM1 TYR 17 HB2 -0.64 0.07 0.01 -0.04 3.06 2.47 1brnM1 TYR 17 HB3 -0.25 -0.04 0.07 -0.04 2.98 2.72 1brnM1 TYR 17 HD2 -1.10 0.03 -0.00 -0.04 7.15 6.05 1brnM1 TYR 17 HE2 -0.24 -0.03 -0.03 -0.04 6.85 6.51 1brnM1 HIS 18 H -0.47 0.49 -0.13 -0.55 8.41 7.76 1brnM1 HIS 18 HA -1.25 0.14 0.34 -0.75 4.63 3.11 1brnM1 HIS 18 HB2 -0.25 0.09 -0.23 -0.04 3.26 2.83 1brnM1 HIS 18 HB3 -0.25 -0.09 0.20 -0.04 3.20 3.02 1brnM1 HIS 18 HD2 -0.20 -0.07 -0.04 -0.04 6.97 6.62 1brnM1 HIS 18 HE1 -0.72 -0.03 0.07 -0.04 7.75 7.02 1brnM1 LYS 19 H 0.06 0.28 -0.20 -0.55 8.42 8.01 1brnM1 LYS 19 HA 0.23 0.02 0.47 -0.75 4.32 4.29 1brnM1 LYS 19 HB2 0.15 0.00 0.07 -0.04 1.87 2.05 1brnM1 LYS 19 HB3 0.16 0.00 -0.12 -0.04 1.79 1.79 1brnM1 LYS 19 HG2 0.16 0.04 -0.28 -0.04 1.46 1.34 1brnM1 LYS 19 HG3 0.31 0.00 -0.42 -0.04 1.46 1.30 1brnM1 LYS 19 HD2 0.10 0.00 -0.07 -0.04 1.69 1.68 1brnM1 LYS 19 HD3 0.09 0.00 -0.07 -0.04 1.68 1.65 1brnM1 LYS 19 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1brnM1 LYS 19 HE3 -0.02 0.00 -0.07 -0.04 2.99 2.85 1brnM1 LEU 20 H 0.09 0.10 0.06 -0.55 8.37 8.07 1brnM1 LEU 20 HA -0.06 0.08 0.55 -0.75 4.35 4.16 1brnM1 LEU 20 HB2 0.00 0.03 0.00 -0.04 1.64 1.64 1brnM1 LEU 20 HB3 -0.24 0.06 -0.02 -0.04 1.64 1.40 1brnM1 LEU 20 HG -0.13 -0.03 -0.10 -0.04 1.64 1.35 1brnM1 LEU 20 HD13 -0.06 -0.02 -0.22 -0.04 0.93 0.59 1brnM1 LEU 20 HD23 -0.59 0.00 -0.11 -0.04 0.89 0.16 1brnM1 PRO 21 HA -0.71 0.13 0.36 -0.51 4.44 3.70 1brnM1 PRO 21 HB2 -0.16 -0.08 0.07 -0.04 2.28 2.07 1brnM1 PRO 21 HB3 -0.72 0.06 0.13 -0.04 2.02 1.44 1brnM1 PRO 21 HG2 0.15 0.16 0.09 -0.04 2.03 2.38 1brnM1 PRO 21 HG3 -0.29 0.02 0.07 -0.04 2.03 1.78 1brnM1 PRO 21 HD2 -0.17 0.06 0.16 -0.04 3.68 3.70 1brnM1 PRO 21 HD3 -0.12 0.19 0.20 -0.04 3.65 3.87 1brnM1 ASP 22 H -0.14 0.14 0.14 -0.55 8.40 7.99 1brnM1 ASP 22 HA 0.00 0.26 0.52 -0.75 4.63 4.66 1brnM1 ASP 22 HB2 -0.04 -0.04 0.13 -0.04 2.71 2.72 1brnM1 ASP 22 HB3 -0.03 0.04 0.06 -0.04 2.70 2.73 1brnM1 ASN 23 H -0.07 0.01 -0.39 -0.55 8.53 7.53 1brnM1 ASN 23 HA -0.11 0.22 0.63 -0.75 4.76 4.75 1brnM1 ASN 23 HB2 -0.23 0.19 0.23 -0.04 2.88 3.03 1brnM1 ASN 23 HB3 -0.13 0.03 0.09 -0.04 2.79 2.74 1brnM1 ASN 23 HD21 -0.29 0.39 -0.03 -0.04 7.03 7.06 1brnM1 ASN 23 HD22 -0.45 0.03 -0.11 -0.04 7.74 7.16 1brnM1 TYR 24 H 0.07 0.26 -0.39 -0.55 8.29 7.68 1brnM1 TYR 24 HA -0.05 0.32 0.92 -0.75 4.56 5.00 1brnM1 TYR 24 HB2 -0.03 0.16 -0.02 -0.04 3.06 3.13 1brnM1 TYR 24 HB3 -0.00 -0.04 -0.18 -0.04 2.98 2.72 1brnM1 TYR 24 HD2 -0.06 0.01 -0.30 -0.04 7.15 6.76 1brnM1 TYR 24 HE2 -0.05 0.08 0.00 -0.04 6.85 6.84 1brnM1 ILE 25 H 0.02 0.60 0.40 -0.55 8.25 8.71 1brnM1 ILE 25 HA 0.04 0.17 0.86 -0.75 4.18 4.50 1brnM1 ILE 25 HB -0.00 -0.12 0.02 -0.04 1.89 1.75 1brnM1 ILE 25 HG12 -0.10 0.09 -0.12 -0.04 1.49 1.32 1brnM1 ILE 25 HG13 -0.10 -0.08 -0.23 -0.04 1.21 0.76 1brnM1 ILE 25 HG23 -0.01 0.04 -0.24 -0.04 0.93 0.67 1brnM1 ILE 25 HD13 -0.07 0.00 -0.20 -0.04 0.88 0.57 1brnM1 THR 26 H 0.04 0.12 0.17 -0.55 8.28 8.06 1brnM1 THR 26 HA 0.05 0.22 0.59 -0.75 4.39 4.49 1brnM1 THR 26 HB 0.06 -0.10 0.14 -0.04 4.32 4.38 1brnM1 THR 26 HG23 0.06 0.07 0.05 -0.04 1.22 1.36 1brnM1 LYS 27 H 0.06 0.18 0.15 -0.55 8.42 8.26 1brnM1 LYS 27 HA 0.04 0.13 0.46 -0.75 4.32 4.20 1brnM1 LYS 27 HB2 0.13 -0.01 0.16 -0.04 1.87 2.10 1brnM1 LYS 27 HB3 0.26 0.07 -0.01 -0.04 1.79 2.06 1brnM1 LYS 27 HG2 0.14 0.02 0.04 -0.04 1.46 1.62 1brnM1 LYS 27 HG3 0.07 -0.02 0.04 -0.04 1.46 1.52 1brnM1 LYS 27 HD2 0.16 0.01 0.02 -0.04 1.69 1.85 1brnM1 LYS 27 HD3 0.32 0.02 0.00 -0.04 1.68 1.98 1brnM1 LYS 27 HE2 0.29 -0.01 -0.01 -0.04 2.99 3.21 1brnM1 LYS 27 HE3 0.16 0.00 -0.03 -0.04 2.99 3.09 1brnM1 SER 28 H 0.09 0.10 -0.08 -0.55 8.46 8.02 1brnM1 SER 28 HA 0.10 0.12 0.40 -0.75 4.49 4.36 1brnM1 SER 28 HB2 0.06 0.00 0.01 -0.04 3.95 3.97 1brnM1 SER 28 HB3 0.06 0.00 0.09 -0.04 3.93 4.04 1brnM1 GLU 29 H 0.06 -0.01 -0.33 -0.55 8.60 7.78 1brnM1 GLU 29 HA 0.05 0.12 0.42 -0.75 4.29 4.12 1brnM1 GLU 29 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 1brnM1 GLU 29 HB3 0.03 0.12 -0.02 -0.04 1.99 2.07 1brnM1 GLU 29 HG2 0.03 0.09 0.03 -0.04 2.34 2.45 1brnM1 GLU 29 HG3 0.04 -0.12 0.04 -0.04 2.34 2.26 1brnM1 ALA 30 H 0.06 0.43 -0.28 -0.55 8.40 8.07 1brnM1 ALA 30 HA 0.04 0.12 0.36 -0.75 4.34 4.11 1brnM1 ALA 30 HB3 -0.06 0.00 0.01 -0.04 1.41 1.32 1brnM1 GLN 31 H 0.25 0.62 -0.08 -0.55 8.47 8.72 1brnM1 GLN 31 HA 0.21 0.17 0.45 -0.75 4.36 4.43 1brnM1 GLN 31 HB2 0.13 0.06 0.16 -0.04 2.15 2.46 1brnM1 GLN 31 HB3 0.07 -0.01 0.05 -0.04 2.02 2.08 1brnM1 GLN 31 HG2 0.04 0.06 0.06 -0.04 2.40 2.51 1brnM1 GLN 31 HG3 0.44 0.07 0.08 -0.04 2.39 2.94 1brnM1 GLN 31 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1brnM1 GLN 31 HE22 -0.11 -0.06 0.00 -0.04 7.69 7.48 1brnM1 ALA 32 H 0.10 0.35 -0.43 -0.55 8.40 7.87 1brnM1 ALA 32 HA 0.05 0.02 0.40 -0.75 4.34 4.05 1brnM1 ALA 32 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 1brnM1 LEU 33 H 0.09 0.28 -0.37 -0.55 8.37 7.82 1brnM1 LEU 33 HA 0.04 0.10 0.59 -0.75 4.35 4.33 1brnM1 LEU 33 HB2 0.07 0.01 0.06 -0.04 1.64 1.74 1brnM1 LEU 33 HB3 0.04 0.13 0.08 -0.04 1.64 1.85 1brnM1 LEU 33 HG 0.04 0.17 0.03 -0.04 1.64 1.84 1brnM1 LEU 33 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1brnM1 LEU 33 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1brnM1 GLY 34 H 0.09 0.33 -0.47 -0.55 8.43 7.83 1brnM1 GLY 34 HA2 0.04 0.02 0.21 -0.51 4.01 3.78 1brnM1 GLY 34 HA3 0.05 0.17 0.79 -0.51 4.01 4.51 1brnM1 TRP 35 H 0.25 0.45 -0.03 -0.55 7.97 8.09 1brnM1 TRP 35 HA -0.03 -0.01 0.27 -0.75 4.62 4.10 1brnM1 TRP 35 HB2 -0.03 0.09 -0.12 -0.04 3.23 3.13 1brnM1 TRP 35 HB3 -0.01 -0.05 -0.43 -0.04 3.23 2.70 1brnM1 TRP 35 HD1 -0.06 -0.07 -0.20 -0.04 7.22 6.85 1brnM1 TRP 35 HE1 -0.08 -0.00 -0.12 -0.04 10.20 9.96 1brnM1 TRP 35 HE3 -0.00 0.05 -0.13 -0.04 7.59 7.46 1brnM1 TRP 35 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.43 1brnM1 TRP 35 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 1brnM1 TRP 35 HH2 0.03 0.02 -0.01 -0.04 7.19 7.19 1brnM1 VAL 36 H -0.29 0.15 0.07 -0.55 8.24 7.62 1brnM1 VAL 36 HA -0.60 0.17 0.78 -0.75 4.13 3.73 1brnM1 VAL 36 HB -0.17 -0.04 0.13 -0.04 2.12 2.00 1brnM1 VAL 36 HG13 -0.18 -0.04 -0.04 -0.04 0.97 0.68 1brnM1 VAL 36 HG23 -0.12 0.12 -0.17 -0.04 0.95 0.73 1brnM1 ALA 37 H -1.09 0.26 0.06 -0.55 8.40 7.08 1brnM1 ALA 37 HA -0.26 0.03 0.39 -0.75 4.34 3.75 1brnM1 ALA 37 HB3 -0.25 0.03 0.09 -0.04 1.41 1.24 1brnM1 SER 38 H -0.13 0.12 -0.10 -0.55 8.46 7.80 1brnM1 SER 38 HA 0.22 0.11 0.41 -0.75 4.49 4.48 1brnM1 SER 38 HB2 0.05 0.07 0.09 -0.04 3.95 4.11 1brnM1 SER 38 HB3 0.01 -0.00 0.09 -0.04 3.93 3.98 1brnM1 LYS 39 H -0.09 0.28 -0.58 -0.55 8.42 7.48 1brnM1 LYS 39 HA 0.07 0.20 0.74 -0.75 4.32 4.58 1brnM1 LYS 39 HB2 -0.10 0.02 0.11 -0.04 1.87 1.87 1brnM1 LYS 39 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.68 1brnM1 LYS 39 HG2 0.01 0.05 0.00 -0.04 1.46 1.48 1brnM1 LYS 39 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.30 1brnM1 LYS 39 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1brnM1 LYS 39 HD3 -0.00 0.01 0.01 -0.04 1.68 1.67 1brnM1 LYS 39 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1brnM1 LYS 39 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1brnM1 GLY 40 H -0.24 0.39 -0.07 -0.55 8.43 7.96 1brnM1 GLY 40 HA2 -0.50 -0.01 0.24 -0.51 4.01 3.23 1brnM1 GLY 40 HA3 -1.82 0.02 0.26 -0.51 4.01 1.96 1brnM1 ASN 41 H 0.02 0.10 -0.27 -0.55 8.53 7.84 1brnM1 ASN 41 HA 0.00 0.22 0.74 -0.75 4.76 4.97 1brnM1 ASN 41 HB2 0.04 0.02 0.10 -0.04 2.88 2.99 1brnM1 ASN 41 HB3 -0.00 0.14 -0.08 -0.04 2.79 2.81 1brnM1 ASN 41 HD21 0.02 0.32 0.09 -0.04 7.03 7.42 1brnM1 ASN 41 HD22 0.02 0.04 -0.02 -0.04 7.74 7.74 1brnM1 LEU 42 H 0.18 0.17 -0.25 -0.55 8.37 7.93 1brnM1 LEU 42 HA 0.10 0.05 0.20 -0.75 4.35 3.94 1brnM1 LEU 42 HB2 -0.50 -0.08 -0.00 -0.04 1.64 1.02 1brnM1 LEU 42 HB3 -0.07 0.06 -0.02 -0.04 1.64 1.57 1brnM1 LEU 42 HG -0.15 0.20 -0.35 -0.04 1.64 1.30 1brnM1 LEU 42 HD13 -0.41 -0.02 -0.10 -0.04 0.93 0.37 1brnM1 LEU 42 HD23 -0.77 -0.02 -0.14 -0.04 0.89 -0.08 1brnM1 ALA 43 H 0.11 0.07 -0.17 -0.55 8.40 7.87 1brnM1 ALA 43 HA 0.05 0.22 0.30 -0.75 4.34 4.16 1brnM1 ALA 43 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 1brnM1 ASP 44 H 0.05 0.27 -0.52 -0.55 8.40 7.65 1brnM1 ASP 44 HA 0.01 0.13 0.68 -0.75 4.63 4.71 1brnM1 ASP 44 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1brnM1 ASP 44 HB3 0.02 -0.11 0.04 -0.04 2.70 2.61 1brnM1 VAL 45 H 0.06 0.28 -0.05 -0.55 8.24 7.98 1brnM1 VAL 45 HA 0.03 0.18 0.78 -0.75 4.13 4.37 1brnM1 VAL 45 HB 0.07 0.26 -0.09 -0.04 2.12 2.32 1brnM1 VAL 45 HG13 0.07 -0.00 -0.21 -0.04 0.97 0.79 1brnM1 VAL 45 HG23 0.13 -0.03 -0.25 -0.04 0.95 0.76 1brnM1 ALA 46 H 0.02 0.32 -0.23 -0.55 8.40 7.95 1brnM1 ALA 46 HA -0.00 0.15 0.59 -0.75 4.34 4.33 1brnM1 ALA 46 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 1brnM1 PRO 47 HA -0.01 0.02 0.50 -0.51 4.44 4.45 1brnM1 PRO 47 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.24 1brnM1 PRO 47 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 1brnM1 PRO 47 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1brnM1 PRO 47 HG3 -0.00 0.16 0.01 -0.04 2.03 2.16 1brnM1 PRO 47 HD2 -0.00 0.09 0.02 -0.04 3.68 3.75 1brnM1 PRO 47 HD3 0.00 0.17 -0.46 -0.04 3.65 3.32 1brnM1 GLY 48 H -0.02 0.12 0.23 -0.55 8.43 8.21 1brnM1 GLY 48 HA2 -0.05 -0.02 0.35 -0.51 4.01 3.79 1brnM1 GLY 48 HA3 -0.05 0.03 0.37 -0.51 4.01 3.86 1brnM1 LYS 49 H -0.04 0.43 -0.37 -0.55 8.42 7.88 1brnM1 LYS 49 HA -0.15 0.34 0.94 -0.75 4.32 4.69 1brnM1 LYS 49 HB2 -0.09 -0.01 -0.06 -0.04 1.87 1.67 1brnM1 LYS 49 HB3 -0.11 -0.05 -0.04 -0.04 1.79 1.54 1brnM1 LYS 49 HG2 -0.06 0.01 -0.27 -0.04 1.46 1.10 1brnM1 LYS 49 HG3 -0.05 0.06 -0.32 -0.04 1.46 1.12 1brnM1 LYS 49 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.40 1brnM1 LYS 49 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 1brnM1 SER 50 H -0.30 0.71 0.37 -0.55 8.46 8.69 1brnM1 SER 50 HA -0.28 0.08 0.77 -0.75 4.49 4.30 1brnM1 SER 50 HB2 -0.85 0.01 -0.05 -0.04 3.95 3.02 1brnM1 SER 50 HB3 -0.17 -0.04 -0.02 -0.04 3.93 3.66 1brnM1 ILE 51 H -0.33 0.07 0.13 -0.55 8.25 7.58 1brnM1 ILE 51 HA -0.13 0.39 0.63 -0.75 4.18 4.31 1brnM1 ILE 51 HB -0.22 -0.07 0.12 -0.04 1.89 1.68 1brnM1 ILE 51 HG12 -0.69 -0.00 0.01 -0.04 1.49 0.77 1brnM1 ILE 51 HG13 -0.90 -0.04 -0.02 -0.04 1.21 0.20 1brnM1 ILE 51 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 1brnM1 ILE 51 HD13 -0.57 0.01 -0.17 -0.04 0.88 0.11 1brnM1 GLY 52 H 0.08 0.70 0.34 -0.55 8.43 9.01 1brnM1 GLY 52 HA2 0.11 0.03 0.66 -0.51 4.01 4.31 1brnM1 GLY 52 HA3 0.15 0.08 0.41 -0.51 4.01 4.13 1brnM1 GLY 53 H 0.13 0.61 0.29 -0.55 8.43 8.92 1brnM1 GLY 53 HA2 0.21 0.04 0.28 -0.51 4.01 4.04 1brnM1 GLY 53 HA3 0.12 0.16 0.67 -0.51 4.01 4.44 1brnM1 ASP 54 H 0.09 0.10 0.04 -0.55 8.40 8.08 1brnM1 ASP 54 HA 0.05 0.15 0.72 -0.75 4.63 4.80 1brnM1 ASP 54 HB2 0.09 0.01 0.06 -0.04 2.71 2.83 1brnM1 ASP 54 HB3 0.06 0.08 0.12 -0.04 2.70 2.92 1brnM1 ILE 55 H 0.03 0.08 0.19 -0.55 8.25 7.99 1brnM1 ILE 55 HA 0.02 0.22 0.61 -0.75 4.18 4.27 1brnM1 ILE 55 HB 0.00 -0.07 0.13 -0.04 1.89 1.92 1brnM1 ILE 55 HG12 0.00 -0.05 0.09 -0.04 1.49 1.48 1brnM1 ILE 55 HG13 -0.01 0.01 0.04 -0.04 1.21 1.21 1brnM1 ILE 55 HG23 -0.02 -0.00 -0.24 -0.04 0.93 0.63 1brnM1 ILE 55 HD13 -0.03 0.03 -0.02 -0.04 0.88 0.82 1brnM1 PHE 56 H 0.14 0.93 0.28 -0.55 8.34 9.13 1brnM1 PHE 56 HA -0.12 0.10 0.76 -0.75 4.62 4.61 1brnM1 PHE 56 HB2 -0.05 0.02 -0.21 -0.04 3.15 2.86 1brnM1 PHE 56 HB3 0.00 0.02 -0.17 -0.04 3.06 2.87 1brnM1 PHE 56 HD2 -0.44 0.07 -0.12 -0.04 7.28 6.75 1brnM1 PHE 56 HE2 -0.85 0.04 -0.08 -0.04 7.38 6.45 1brnM1 PHE 56 HZ 0.01 0.11 -0.05 -0.04 7.32 7.35 1brnM1 SER 57 H -0.50 0.17 0.05 -0.55 8.46 7.64 1brnM1 SER 57 HA -0.15 0.18 0.46 -0.75 4.49 4.22 1brnM1 SER 57 HB2 -0.32 -0.06 0.08 -0.04 3.95 3.61 1brnM1 SER 57 HB3 -0.18 0.06 0.04 -0.04 3.93 3.81 1brnM1 ASN 58 H -1.42 0.03 -0.28 -0.55 8.53 6.31 1brnM1 ASN 58 HA -0.35 -0.05 0.23 -0.75 4.76 3.83 1brnM1 ASN 58 HB2 -0.18 0.04 -0.23 -0.04 2.88 2.46 1brnM1 ASN 58 HB3 -0.10 0.26 -0.05 -0.04 2.79 2.86 1brnM1 ASN 58 HD21 -0.15 0.41 -0.17 -0.04 7.03 7.08 1brnM1 ASN 58 HD22 -0.01 0.04 -0.10 -0.04 7.74 7.63 1brnM1 ARG 59 H -0.36 0.01 -0.25 -0.55 8.46 7.31 1brnM1 ARG 59 HA -0.12 0.18 0.27 -0.75 4.34 3.92 1brnM1 ARG 59 HB2 -0.15 -0.06 0.03 -0.04 1.90 1.67 1brnM1 ARG 59 HB3 -0.09 0.07 -0.04 -0.04 1.80 1.71 1brnM1 ARG 59 HG2 -0.11 0.08 -0.01 -0.04 1.67 1.59 1brnM1 ARG 59 HG3 -0.19 -0.11 -0.06 -0.04 1.67 1.27 1brnM1 ARG 59 HD2 -0.08 0.04 -0.01 -0.04 3.22 3.13 1brnM1 ARG 59 HD3 -0.10 0.01 -0.01 -0.04 3.22 3.09 1brnM1 GLU 60 H -0.09 -0.04 -0.28 -0.55 8.60 7.64 1brnM1 GLU 60 HA -0.02 0.18 0.54 -0.75 4.29 4.23 1brnM1 GLU 60 HB2 0.06 -0.09 -0.02 -0.04 2.09 2.00 1brnM1 GLU 60 HB3 0.03 0.08 0.06 -0.04 1.99 2.13 1brnM1 GLU 60 HG2 0.04 0.08 0.01 -0.04 2.34 2.43 1brnM1 GLU 60 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.31 1brnM1 GLY 61 H -0.08 0.33 -0.38 -0.55 8.43 7.74 1brnM1 GLY 61 HA2 -0.08 0.11 0.26 -0.51 4.01 3.79 1brnM1 GLY 61 HA3 -0.04 0.09 0.33 -0.51 4.01 3.89 1brnM1 LYS 62 H -0.05 -0.08 -0.33 -0.55 8.42 7.41 1brnM1 LYS 62 HA -0.02 0.16 0.40 -0.75 4.32 4.10 1brnM1 LEU 63 H -0.40 -0.04 -0.22 -0.55 8.37 7.16 1brnM1 LEU 63 HA -0.73 0.17 0.62 -0.75 4.35 3.65 1brnM1 LEU 63 HB2 -1.16 -0.04 -0.14 -0.04 1.64 0.25 1brnM1 LEU 63 HB3 -1.71 0.08 -0.12 -0.04 1.64 -0.15 1brnM1 LEU 63 HG -1.54 -0.10 -0.23 -0.04 1.64 -0.28 1brnM1 LEU 63 HD13 -1.64 -0.01 -0.17 -0.04 0.93 -0.93 1brnM1 LEU 63 HD23 -1.76 0.03 -0.19 -0.04 0.89 -1.08 1brnM1 PRO 64 HA 0.02 0.07 0.37 -0.51 4.44 4.39 1brnM1 PRO 64 HB2 0.21 -0.02 0.02 -0.04 2.28 2.45 1brnM1 PRO 64 HB3 0.10 0.06 0.03 -0.04 2.02 2.16 1brnM1 PRO 64 HG2 0.25 0.01 0.03 -0.04 2.03 2.28 1brnM1 PRO 64 HG3 0.08 0.08 0.03 -0.04 2.03 2.18 1brnM1 PRO 64 HD2 -0.23 0.04 0.07 -0.04 3.68 3.51 1brnM1 PRO 64 HD3 -0.46 0.16 0.15 -0.04 3.65 3.46 1brnM1 GLY 65 H 0.04 0.17 0.20 -0.55 8.43 8.29 1brnM1 GLY 65 HA2 0.22 0.13 0.81 -0.51 4.01 4.66 1brnM1 GLY 65 HA3 0.07 0.04 0.28 -0.51 4.01 3.89 1brnM1 LYS 66 H 0.06 0.31 0.16 -0.55 8.42 8.38 1brnM1 LYS 66 HA 0.01 0.10 0.60 -0.75 4.32 4.27 1brnM1 LYS 66 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 1brnM1 LYS 66 HB3 0.01 0.06 -0.31 -0.04 1.79 1.51 1brnM1 LYS 66 HG2 -0.05 -0.06 -0.08 -0.04 1.46 1.23 1brnM1 LYS 66 HG3 -0.05 -0.02 -0.50 -0.04 1.46 0.85 1brnM1 LYS 66 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.45 1brnM1 LYS 66 HD3 -0.07 0.03 -0.12 -0.04 1.68 1.48 1brnM1 LYS 66 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.94 1brnM1 LYS 66 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1brnM1 SER 67 H -0.01 0.15 0.13 -0.55 8.46 8.18 1brnM1 SER 67 HA -0.02 0.04 0.46 -0.75 4.49 4.21 1brnM1 SER 67 HB2 -0.01 0.02 0.15 -0.04 3.95 4.06 1brnM1 SER 67 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1brnM1 GLY 68 H -0.04 0.14 0.19 -0.55 8.43 8.17 1brnM1 GLY 68 HA2 -0.06 -0.01 0.35 -0.51 4.01 3.78 1brnM1 GLY 68 HA3 -0.06 0.15 0.61 -0.51 4.01 4.20 1brnM1 ARG 69 H -0.08 0.53 -0.36 -0.55 8.46 8.00 1brnM1 ARG 69 HA -0.25 0.03 0.71 -0.75 4.34 4.08 1brnM1 ARG 69 HB2 -0.19 0.01 -0.01 -0.04 1.90 1.67 1brnM1 ARG 69 HB3 -0.12 0.07 0.13 -0.04 1.80 1.83 1brnM1 ARG 69 HG2 -0.73 0.02 -0.32 -0.04 1.67 0.60 1brnM1 ARG 69 HG3 -0.60 -0.20 0.05 -0.04 1.67 0.88 1brnM1 ARG 69 HD2 -0.03 0.10 -0.05 -0.04 3.22 3.20 1brnM1 ARG 69 HD3 -0.70 -0.04 -0.07 -0.04 3.22 2.37 1brnM1 THR 70 H -0.35 0.08 0.31 -0.55 8.28 7.77 1brnM1 THR 70 HA -0.10 0.21 0.90 -0.75 4.39 4.65 1brnM1 THR 70 HB -0.12 0.04 0.01 -0.04 4.32 4.20 1brnM1 THR 70 HG23 -0.08 0.02 -0.10 -0.04 1.22 1.02 1brnM1 TRP 71 H 0.12 0.26 0.21 -0.55 7.97 8.01 1brnM1 TRP 71 HA -0.21 0.25 1.06 -0.75 4.62 4.97 1brnM1 TRP 71 HB2 0.04 0.20 0.10 -0.04 3.23 3.53 1brnM1 TRP 71 HB3 -0.01 -0.03 -0.08 -0.04 3.23 3.07 1brnM1 TRP 71 HD1 -0.08 0.06 -0.18 -0.04 7.22 6.98 1brnM1 TRP 71 HE1 -0.11 0.25 -0.18 -0.04 10.20 10.12 1brnM1 TRP 71 HE3 -0.13 0.03 -0.35 -0.04 7.59 7.10 1brnM1 TRP 71 HZ2 -0.15 0.19 -0.09 -0.04 7.44 7.35 1brnM1 TRP 71 HZ3 0.08 0.07 -0.38 -0.04 7.13 6.86 1brnM1 TRP 71 HH2 0.04 -0.02 -0.17 -0.04 7.19 7.00 1brnM1 ARG 72 H -0.24 0.76 0.40 -0.55 8.46 8.82 1brnM1 ARG 72 HA -0.05 0.16 0.92 -0.75 4.34 4.62 1brnM1 ARG 72 HB2 -1.33 0.04 -0.02 -0.04 1.90 0.55 1brnM1 ARG 72 HB3 -0.28 -0.03 -0.08 -0.04 1.80 1.36 1brnM1 ARG 72 HG2 -0.11 -0.02 -0.29 -0.04 1.67 1.22 1brnM1 ARG 72 HG3 -0.26 -0.08 -0.45 -0.04 1.67 0.84 1brnM1 ARG 72 HD2 -0.08 0.01 -0.13 -0.04 3.22 2.99 1brnM1 ARG 72 HD3 0.01 0.09 -0.09 -0.04 3.22 3.19 1brnM1 GLU 73 H 0.05 0.55 0.25 -0.55 8.60 8.90 1brnM1 GLU 73 HA 0.16 0.38 1.06 -0.75 4.29 5.13 1brnM1 GLU 73 HB2 0.22 0.01 0.02 -0.04 2.09 2.29 1brnM1 GLU 73 HB3 0.07 -0.01 -0.09 -0.04 1.99 1.92 1brnM1 GLU 73 HG2 0.23 -0.02 -0.15 -0.04 2.34 2.36 1brnM1 GLU 73 HG3 0.17 0.07 -0.15 -0.04 2.34 2.38 1brnM1 ALA 74 H 0.17 0.55 0.37 -0.55 8.40 8.94 1brnM1 ALA 74 HA 0.11 0.04 0.89 -0.75 4.34 4.62 1brnM1 ALA 74 HB3 -0.13 0.03 -0.02 -0.04 1.41 1.25 1brnM1 ASP 75 H 0.17 0.69 0.37 -0.55 8.40 9.09 1brnM1 ASP 75 HA 0.06 0.16 0.67 -0.75 4.63 4.76 1brnM1 ASP 75 HB2 0.05 0.06 0.21 -0.04 2.71 2.98 1brnM1 ASP 75 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 1brnM1 ILE 76 H -0.02 0.52 0.24 -0.55 8.25 8.44 1brnM1 ILE 76 HA -0.06 0.25 0.81 -0.75 4.18 4.44 1brnM1 ILE 76 HB -0.52 -0.07 -0.17 -0.04 1.89 1.08 1brnM1 ILE 76 HG12 -0.09 0.06 -0.46 -0.04 1.49 0.95 1brnM1 ILE 76 HG13 -0.44 -0.06 -0.27 -0.04 1.21 0.40 1brnM1 ILE 76 HG23 -1.01 0.00 -0.06 -0.04 0.93 -0.18 1brnM1 ILE 76 HD13 -0.06 0.03 -0.32 -0.04 0.88 0.49 1brnM1 ASN 77 H -0.09 0.76 0.30 -0.55 8.53 8.95 1brnM1 ASN 77 HA -0.05 0.04 0.28 -0.75 4.76 4.28 1brnM1 ASN 77 HB2 -0.04 0.12 -0.02 -0.04 2.88 2.91 1brnM1 ASN 77 HB3 -0.02 0.01 0.21 -0.04 2.79 2.95 1brnM1 ASN 77 HD21 0.04 -0.05 0.00 -0.04 7.03 6.98 1brnM1 ASN 77 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.68 1brnM1 TYR 78 H 0.08 0.07 -0.40 -0.55 8.29 7.48 1brnM1 TYR 78 HA -0.04 0.10 0.63 -0.75 4.56 4.50 1brnM1 TYR 78 HB2 -0.05 -0.05 -0.05 -0.04 3.06 2.87 1brnM1 TYR 78 HB3 -0.09 0.02 -0.06 -0.04 2.98 2.81 1brnM1 TYR 78 HD2 -0.07 0.02 -0.21 -0.04 7.15 6.85 1brnM1 TYR 78 HE2 -0.06 0.17 -0.42 -0.04 6.85 6.50 1brnM1 THR 79 H -0.77 0.07 0.17 -0.55 8.28 7.19 1brnM1 THR 79 HA -0.26 0.23 0.86 -0.75 4.39 4.47 1brnM1 THR 79 HB -0.17 0.00 0.01 -0.04 4.32 4.12 1brnM1 THR 79 HG23 -0.11 0.01 -0.23 -0.04 1.22 0.85 1brnM1 SER 80 H -0.61 0.20 0.24 -0.55 8.46 7.75 1brnM1 SER 80 HA -0.30 0.07 0.51 -0.75 4.49 4.02 1brnM1 SER 80 HB2 -0.07 -0.06 0.14 -0.04 3.95 3.91 1brnM1 SER 80 HB3 -0.14 0.17 -0.18 -0.04 3.93 3.74 1brnM1 GLY 81 H 0.02 0.06 0.16 -0.55 8.43 8.12 1brnM1 GLY 81 HA2 -0.01 0.17 0.41 -0.51 4.01 4.06 1brnM1 GLY 81 HA3 0.07 0.09 0.58 -0.51 4.01 4.23 1brnM1 PHE 82 H 0.35 0.10 0.20 -0.55 8.34 8.45 1brnM1 PHE 82 HA 0.19 -0.03 0.57 -0.75 4.62 4.60 1brnM1 PHE 82 HB2 0.08 0.00 0.13 -0.04 3.15 3.32 1brnM1 PHE 82 HB3 0.10 0.07 0.08 -0.04 3.06 3.27 1brnM1 PHE 82 HD2 0.08 -0.03 0.09 -0.04 7.28 7.39 1brnM1 PHE 82 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 1brnM1 PHE 82 HZ 0.03 0.16 -0.18 -0.04 7.32 7.30 1brnM1 ARG 83 H 0.30 0.04 0.17 -0.55 8.46 8.41 1brnM1 ARG 83 HA 0.25 0.05 0.50 -0.75 4.34 4.39 1brnM1 ARG 83 HB2 0.16 -0.02 0.13 -0.04 1.90 2.14 1brnM1 ARG 83 HB3 0.07 0.06 0.06 -0.04 1.80 1.95 1brnM1 ARG 83 HG2 -0.35 0.02 0.00 -0.04 1.67 1.30 1brnM1 ARG 83 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1brnM1 ARG 83 HD2 -0.43 -0.03 -0.00 -0.04 3.22 2.72 1brnM1 ARG 83 HD3 0.17 -0.01 0.03 -0.04 3.22 3.36 1brnM1 ASN 84 H 0.17 0.05 0.15 -0.55 8.53 8.36 1brnM1 ASN 84 HA 0.08 0.19 0.61 -0.75 4.76 4.89 1brnM1 ASN 84 HB2 0.06 -0.14 0.25 -0.04 2.88 3.01 1brnM1 ASN 84 HB3 0.09 0.11 0.13 -0.04 2.79 3.08 1brnM1 ASN 84 HD21 0.06 0.35 -0.00 -0.04 7.03 7.39 1brnM1 ASN 84 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 1brnM1 SER 85 H 0.05 0.16 0.15 -0.55 8.46 8.27 1brnM1 SER 85 HA 0.08 0.24 0.81 -0.75 4.49 4.86 1brnM1 SER 85 HB2 0.03 0.00 -0.01 -0.04 3.95 3.93 1brnM1 SER 85 HB3 0.03 0.00 -0.05 -0.04 3.93 3.87 1brnM1 ASP 86 H 0.04 0.09 -0.04 -0.55 8.40 7.94 1brnM1 ASP 86 HA 0.12 0.23 0.87 -0.75 4.63 5.10 1brnM1 ASP 86 HB2 -0.02 0.21 0.19 -0.04 2.71 3.05 1brnM1 ASP 86 HB3 -0.08 -0.04 0.04 -0.04 2.70 2.57 1brnM1 ARG 87 H 0.15 0.58 0.43 -0.55 8.46 9.06 1brnM1 ARG 87 HA 0.04 0.30 0.97 -0.75 4.34 4.89 1brnM1 ARG 87 HB2 -0.12 -0.11 -0.07 -0.04 1.90 1.55 1brnM1 ARG 87 HB3 0.08 0.04 -0.01 -0.04 1.80 1.87 1brnM1 ARG 87 HG2 -0.19 -0.06 -0.74 -0.04 1.67 0.63 1brnM1 ARG 87 HG3 -0.64 -0.04 -0.23 -0.04 1.67 0.72 1brnM1 ARG 87 HD2 0.13 -0.07 -0.27 -0.04 3.22 2.98 1brnM1 ARG 87 HD3 0.04 0.13 -0.10 -0.04 3.22 3.26 1brnM1 ILE 88 H 0.13 0.61 0.34 -0.55 8.25 8.79 1brnM1 ILE 88 HA 0.35 0.18 1.01 -0.75 4.18 4.97 1brnM1 ILE 88 HB 0.21 -0.07 -0.02 -0.04 1.89 1.97 1brnM1 ILE 88 HG12 0.27 0.03 -0.18 -0.04 1.49 1.57 1brnM1 ILE 88 HG13 0.30 0.15 0.11 -0.04 1.21 1.74 1brnM1 ILE 88 HG23 0.11 0.02 -0.09 -0.04 0.93 0.93 1brnM1 ILE 88 HD13 0.21 -0.03 -0.10 -0.04 0.88 0.92 1brnM1 LEU 89 H 0.30 0.91 0.39 -0.55 8.37 9.42 1brnM1 LEU 89 HA 0.20 0.28 1.03 -0.75 4.35 5.10 1brnM1 LEU 89 HB2 0.12 -0.04 0.02 -0.04 1.64 1.70 1brnM1 LEU 89 HB3 -0.01 0.02 -0.09 -0.04 1.64 1.52 1brnM1 LEU 89 HG -0.48 -0.03 -0.19 -0.04 1.64 0.90 1brnM1 LEU 89 HD13 -0.61 0.02 -0.13 -0.04 0.93 0.16 1brnM1 LEU 89 HD23 0.18 -0.01 -0.50 -0.04 0.89 0.52 1brnM1 TYR 90 H 0.11 0.68 0.34 -0.55 8.29 8.86 1brnM1 TYR 90 HA 0.26 0.37 0.98 -0.75 4.56 5.42 1brnM1 TYR 90 HB2 0.19 0.10 0.00 -0.04 3.06 3.31 1brnM1 TYR 90 HB3 0.23 -0.04 -0.19 -0.04 2.98 2.94 1brnM1 TYR 90 HD2 0.00 0.04 -0.29 -0.04 7.15 6.87 1brnM1 TYR 90 HE2 0.06 -0.01 -0.27 -0.04 6.85 6.59 1brnM1 SER 91 H -0.30 0.46 0.28 -0.55 8.46 8.36 1brnM1 SER 91 HA -0.91 0.34 1.10 -0.75 4.49 4.26 1brnM1 SER 91 HB2 -1.19 -0.03 0.15 -0.04 3.95 2.85 1brnM1 SER 91 HB3 -2.77 0.06 0.03 -0.04 3.93 1.21 1brnM1 SER 92 H -0.67 0.37 0.36 -0.55 8.46 7.98 1brnM1 SER 92 HA -0.78 0.14 0.50 -0.75 4.49 3.58 1brnM1 SER 92 HB2 -0.32 0.08 0.15 -0.04 3.95 3.82 1brnM1 SER 92 HB3 -0.35 0.02 0.22 -0.04 3.93 3.77 1brnM1 ASP 93 H -0.59 -0.03 -0.35 -0.55 8.40 6.87 1brnM1 ASP 93 HA -0.34 0.30 0.85 -0.75 4.63 4.69 1brnM1 ASP 93 HB2 -0.10 0.05 0.15 -0.04 2.71 2.77 1brnM1 ASP 93 HB3 -0.19 0.03 -0.02 -0.04 2.70 2.48 1brnM1 TRP 94 H -1.02 0.45 -0.45 -0.55 7.97 6.40 1brnM1 TRP 94 HA -0.03 0.09 0.25 -0.75 4.62 4.18 1brnM1 TRP 94 HB2 -0.06 0.09 -0.11 -0.04 3.23 3.12 1brnM1 TRP 94 HB3 0.01 -0.03 0.09 -0.04 3.23 3.26 1brnM1 TRP 94 HD1 -0.28 -0.03 -0.18 -0.04 7.22 6.70 1brnM1 TRP 94 HE1 -0.49 -0.01 0.02 -0.04 10.20 9.68 1brnM1 TRP 94 HE3 0.05 -0.10 -0.12 -0.04 7.59 7.38 1brnM1 TRP 94 HZ2 -0.09 0.03 0.05 -0.04 7.44 7.39 1brnM1 TRP 94 HZ3 -0.01 -0.12 -0.20 -0.04 7.13 6.76 1brnM1 TRP 94 HH2 0.10 0.08 -0.24 -0.04 7.19 7.09 1brnM1 LEU 95 H -0.16 -0.10 -0.10 -0.55 8.37 7.46 1brnM1 LEU 95 HA 0.15 0.25 0.60 -0.75 4.35 4.60 1brnM1 LEU 95 HB2 0.04 -0.13 0.05 -0.04 1.64 1.55 1brnM1 LEU 95 HB3 0.49 0.03 -0.01 -0.04 1.64 2.11 1brnM1 LEU 95 HG -0.05 -0.03 -0.12 -0.04 1.64 1.40 1brnM1 LEU 95 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.01 1brnM1 LEU 95 HD23 0.12 0.03 -0.03 -0.04 0.89 0.96 1brnM1 ILE 96 H 0.15 0.52 0.20 -0.55 8.25 8.57 1brnM1 ILE 96 HA 0.40 0.36 1.10 -0.75 4.18 5.29 1brnM1 ILE 96 HB 0.13 -0.14 0.16 -0.04 1.89 2.00 1brnM1 ILE 96 HG12 0.34 0.03 -0.17 -0.04 1.49 1.65 1brnM1 ILE 96 HG13 0.27 0.13 -0.48 -0.04 1.21 1.08 1brnM1 ILE 96 HG23 0.21 -0.01 -0.09 -0.04 0.93 0.99 1brnM1 ILE 96 HD13 0.16 -0.02 -0.04 -0.04 0.88 0.94 1brnM1 TYR 97 H 0.48 0.77 0.38 -0.55 8.29 9.37 1brnM1 TYR 97 HA 0.10 0.11 1.20 -0.75 4.56 5.22 1brnM1 TYR 97 HB2 -0.04 -0.03 -0.02 -0.04 3.06 2.93 1brnM1 TYR 97 HB3 0.07 0.03 -0.03 -0.04 2.98 3.01 1brnM1 TYR 97 HD2 0.20 -0.05 -0.43 -0.04 7.15 6.82 1brnM1 TYR 97 HE2 0.16 0.03 -0.11 -0.04 6.85 6.90 1brnM1 LYS 98 H 0.17 0.72 0.44 -0.55 8.42 9.20 1brnM1 LYS 98 HA 0.24 0.27 1.15 -0.75 4.32 5.22 1brnM1 LYS 98 HB2 -0.71 0.00 0.10 -0.04 1.87 1.22 1brnM1 LYS 98 HB3 -0.16 -0.02 -0.04 -0.04 1.79 1.53 1brnM1 LYS 98 HG2 -0.11 0.20 0.08 -0.04 1.46 1.58 1brnM1 LYS 98 HG3 -0.18 -0.08 -0.15 -0.04 1.46 1.01 1brnM1 LYS 98 HD2 -0.34 0.02 -0.08 -0.04 1.69 1.25 1brnM1 LYS 98 HD3 -0.29 0.00 -0.09 -0.04 1.68 1.27 1brnM1 LYS 98 HE2 -2.33 -0.04 -0.04 -0.04 2.99 0.54 1brnM1 LYS 98 HE3 -0.82 -0.00 -0.05 -0.04 2.99 2.07 1brnM1 THR 99 H 0.18 0.64 0.43 -0.55 8.28 8.97 1brnM1 THR 99 HA -0.13 0.22 0.81 -0.75 4.39 4.53 1brnM1 THR 99 HB -0.45 0.16 0.04 -0.04 4.32 4.03 1brnM1 THR 99 HG23 -0.20 0.04 0.01 -0.04 1.22 1.03 1brnM1 THR 100 H -0.09 0.20 0.20 -0.55 8.28 8.04 1brnM1 THR 100 HA 0.09 0.17 0.86 -0.75 4.39 4.76 1brnM1 THR 100 HB 0.06 0.03 0.16 -0.04 4.32 4.53 1brnM1 THR 100 HG23 0.06 -0.00 -0.12 -0.04 1.22 1.11 1brnM1 ASP 101 H -0.12 -0.04 0.10 -0.55 8.40 7.79 1brnM1 ASP 101 HA -0.01 0.28 0.89 -0.75 4.63 5.03 1brnM1 ASP 101 HB2 -0.03 0.09 0.19 -0.04 2.71 2.92 1brnM1 ASP 101 HB3 -0.04 0.08 -0.05 -0.04 2.70 2.66 1brnM1 HIS 102 H -0.09 0.54 -0.06 -0.55 8.41 8.26 1brnM1 HIS 102 HA -0.48 0.08 0.28 -0.75 4.63 3.75 1brnM1 HIS 102 HB2 -0.06 -0.01 -0.09 -0.04 3.26 3.06 1brnM1 HIS 102 HB3 -0.02 0.16 -0.00 -0.04 3.20 3.29 1brnM1 HIS 102 HD2 -0.03 0.06 -0.04 -0.04 6.97 6.91 1brnM1 HIS 102 HE1 0.22 -0.02 -0.02 -0.04 7.75 7.88 1brnM1 TYR 103 H -0.48 0.01 -0.10 -0.55 8.29 7.17 1brnM1 TYR 103 HA -0.68 0.01 0.15 -0.75 4.56 3.29 1brnM1 TYR 103 HB2 -0.00 0.22 0.12 -0.04 3.06 3.35 1brnM1 TYR 103 HB3 0.30 -0.07 0.07 -0.04 2.98 3.24 1brnM1 TYR 103 HD2 -0.49 0.12 -0.20 -0.04 7.15 6.54 1brnM1 TYR 103 HE2 -0.27 0.02 -0.15 -0.04 6.85 6.41 1brnM1 GLN 104 H -0.19 0.06 -0.41 -0.55 8.47 7.38 1brnM1 GLN 104 HA -0.03 0.16 0.67 -0.75 4.36 4.41 1brnM1 GLN 104 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.12 1brnM1 GLN 104 HB3 -0.03 -0.01 -0.00 -0.04 2.02 1.93 1brnM1 GLN 104 HG2 0.06 0.12 -0.10 -0.04 2.40 2.44 1brnM1 GLN 104 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 1brnM1 GLN 104 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 1brnM1 GLN 104 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 1brnM1 THR 105 H -0.33 -0.02 0.06 -0.55 8.28 7.45 1brnM1 THR 105 HA -0.12 0.30 0.86 -0.75 4.39 4.68 1brnM1 THR 105 HB -0.04 0.08 0.06 -0.04 4.32 4.38 1brnM1 THR 105 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.98 1brnM1 PHE 106 H 0.11 0.30 0.15 -0.55 8.34 8.35 1brnM1 PHE 106 HA -0.00 0.30 1.06 -0.75 4.62 5.22 1brnM1 PHE 106 HB2 -0.04 0.07 -0.10 -0.04 3.15 3.03 1brnM1 PHE 106 HB3 0.07 -0.01 -0.08 -0.04 3.06 2.99 1brnM1 PHE 106 HD2 -0.09 0.06 -0.31 -0.04 7.28 6.89 1brnM1 PHE 106 HE2 -0.13 0.02 -0.23 -0.04 7.38 6.99 1brnM1 PHE 106 HZ -0.01 -0.00 -0.12 -0.04 7.32 7.15 1brnM1 THR 107 H 0.21 0.57 0.36 -0.55 8.28 8.87 1brnM1 THR 107 HA 0.10 0.17 0.89 -0.75 4.39 4.80 1brnM1 THR 107 HB -0.04 -0.08 0.06 -0.04 4.32 4.22 1brnM1 THR 107 HG23 -0.04 0.06 -0.07 -0.04 1.22 1.14 1brnM1 LYS 108 H -0.05 0.18 0.16 -0.55 8.42 8.16 1brnM1 LYS 108 HA -0.81 0.08 0.76 -0.75 4.32 3.60 1brnM1 LYS 108 HB2 -0.65 0.01 0.10 -0.04 1.87 1.29 1brnM1 LYS 108 HB3 -0.23 0.02 0.11 -0.04 1.79 1.65 1brnM1 LYS 108 HG2 -0.33 -0.11 0.01 -0.04 1.46 0.99 1brnM1 LYS 108 HG3 -0.96 0.02 0.03 -0.04 1.46 0.51 1brnM1 LYS 108 HD2 -0.11 -0.03 -0.08 -0.04 1.69 1.43 1brnM1 LYS 108 HD3 -0.09 0.08 -0.00 -0.04 1.68 1.63 1brnM1 LYS 108 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1brnM1 LYS 108 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.90 1brnM1 ILE 109 H -0.17 0.63 0.49 -0.55 8.25 8.64 1brnM1 ILE 109 HA -0.06 0.19 0.91 -0.75 4.18 4.47 1brnM1 ILE 109 HB 0.03 0.03 -0.20 -0.04 1.89 1.71 1brnM1 ILE 109 HG12 -0.03 -0.01 -0.13 -0.04 1.49 1.28 1brnM1 ILE 109 HG13 0.04 0.18 -0.25 -0.04 1.21 1.15 1brnM1 ILE 109 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.82 1brnM1 ILE 109 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.78 1brnM1 ARG 110 H -0.07 0.39 0.25 -0.55 8.46 8.48 1brnM1 ARG 110 HA -0.01 0.23 0.51 -0.75 4.34 4.32 1brnM1 ARG 110 HB2 0.08 -0.02 0.11 -0.04 1.90 2.03 1brnM1 ARG 110 HB3 0.05 0.10 0.10 -0.04 1.80 2.00 1brnM1 ARG 110 HG2 0.04 -0.17 -0.51 -0.04 1.67 0.99 1brnM1 ARG 110 HG3 0.07 0.04 -0.10 -0.04 1.67 1.64 1brnM1 ARG 110 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 1brnM1 ARG 110 HD3 0.01 0.21 -0.01 -0.04 3.22 3.39