============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 5 0.900 -16.974 -15.911 15.492 -99.200 -91.000 TYR 19 0.840 0.632 -15.642 5.271 -99.200 -91.000 TYR 26 0.840 9.967 -2.848 0.865 -99.200 -91.000 TRP 42 1.040 0.156 3.563 -0.004 -99.200 -91.000 TRP6 42 1.020 0.205 2.359 2.023 -99.200 -91.000 HIS 48 0.900 -10.842 6.803 2.680 -99.200 -91.000 TRP 49 1.040 -6.855 14.310 6.330 -99.200 -91.000 TRP6 49 1.020 -4.510 14.540 6.409 -99.200 -91.000 HIS 50 0.900 -4.553 8.263 0.952 -99.200 -91.000 TYR 56 0.840 3.272 13.661 5.760 -99.200 -91.000 TYR 57 0.840 6.780 7.223 2.971 -99.200 -91.000 TYR 66 0.840 -0.440 -2.859 -7.804 -99.200 -91.000 TRP 77 1.040 0.563 -3.753 8.729 -99.200 -91.000 TRP6 77 1.020 1.968 -1.907 9.160 -99.200 -91.000 TYR 79 0.840 -5.435 4.518 6.517 -99.200 -91.000 TRP 87 1.040 -7.007 -1.056 10.441 -99.200 -91.000 TRP6 87 1.020 -4.781 -1.779 10.718 -99.200 -91.000 TYR 89 0.840 -5.804 -6.479 9.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2febA6 ILE 1 HA 0.18 -0.03 0.14 -0.75 4.18 3.73 2febA6 ILE 1 HB 0.11 -0.03 0.04 -0.04 1.89 1.96 2febA6 ILE 1 HG12 0.06 0.07 0.10 -0.04 1.49 1.67 2febA6 ILE 1 HG13 0.08 -0.01 0.10 -0.04 1.21 1.34 2febA6 ILE 1 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.80 2febA6 ILE 1 HD13 0.06 -0.01 0.02 -0.04 0.88 0.91 2febA6 GLU 2 H 0.13 0.18 0.17 -0.55 8.60 8.54 2febA6 GLU 2 HA 0.04 0.03 0.46 -0.75 4.29 4.07 2febA6 GLU 2 HB2 0.00 -0.08 0.08 -0.04 2.09 2.05 2febA6 GLU 2 HB3 0.02 0.15 0.05 -0.04 1.99 2.16 2febA6 GLU 2 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 2febA6 GLU 2 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 2febA6 GLY 3 H 0.03 0.10 0.10 -0.55 8.43 8.11 2febA6 GLY 3 HA2 0.03 0.23 0.78 -0.51 4.01 4.53 2febA6 GLY 3 HA3 0.02 -0.10 0.21 -0.51 4.01 3.64 2febA6 ARG 4 H 0.04 0.04 0.04 -0.55 8.46 8.02 2febA6 ARG 4 HA 0.02 0.29 0.90 -0.75 4.34 4.80 2febA6 ARG 4 HB2 0.05 -0.11 0.16 -0.04 1.90 1.95 2febA6 ARG 4 HB3 0.03 0.03 0.01 -0.04 1.80 1.84 2febA6 ARG 4 HG2 0.01 0.05 -0.08 -0.04 1.67 1.61 2febA6 ARG 4 HG3 0.02 -0.02 -0.31 -0.04 1.67 1.32 2febA6 ARG 4 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 2febA6 ARG 4 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 2febA6 HIS 5 H 0.10 0.12 0.05 -0.55 8.41 8.14 2febA6 HIS 5 HA -0.01 0.16 0.75 -0.75 4.63 4.78 2febA6 HIS 5 HB2 -0.00 0.02 -0.19 -0.04 3.26 3.05 2febA6 HIS 5 HB3 -0.00 -0.01 0.14 -0.04 3.20 3.29 2febA6 HIS 5 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2febA6 HIS 5 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 2febA6 MET 6 H 0.09 0.16 0.05 -0.55 8.47 8.22 2febA6 MET 6 HA -0.05 0.21 0.98 -0.75 4.52 4.91 2febA6 MET 6 HB2 0.00 -0.00 0.14 -0.04 2.15 2.25 2febA6 MET 6 HB3 -0.01 0.05 0.01 -0.04 2.03 2.04 2febA6 MET 6 HG2 0.01 -0.14 -0.23 -0.04 2.63 2.24 2febA6 MET 6 HG3 0.00 0.00 -0.06 -0.04 2.56 2.46 2febA6 MET 6 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 2febA6 ALA 7 H 0.01 0.18 0.22 -0.55 8.40 8.26 2febA6 ALA 7 HA -0.03 0.21 0.92 -0.75 4.34 4.69 2febA6 ALA 7 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2febA6 PRO 8 HA 0.06 -0.02 0.48 -0.51 4.44 4.45 2febA6 PRO 8 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 2febA6 PRO 8 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 2febA6 PRO 8 HG2 0.02 0.04 0.16 -0.04 2.03 2.22 2febA6 PRO 8 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 2febA6 PRO 8 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 2febA6 PRO 8 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 2febA6 THR 9 H 0.03 0.07 0.14 -0.55 8.28 7.98 2febA6 THR 9 HA 0.01 -0.06 0.36 -0.75 4.39 3.96 2febA6 THR 9 HB 0.03 0.13 0.10 -0.04 4.32 4.54 2febA6 THR 9 HG23 0.02 -0.03 0.01 -0.04 1.22 1.17 2febA6 GLU 10 H 0.00 0.05 0.07 -0.55 8.60 8.17 2febA6 GLU 10 HA -0.03 -0.08 0.28 -0.75 4.29 3.70 2febA6 GLU 10 HB2 0.06 0.32 -0.04 -0.04 2.09 2.40 2febA6 GLU 10 HB3 0.04 -0.16 0.12 -0.04 1.99 1.96 2febA6 GLU 10 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 2febA6 GLU 10 HG3 0.03 -0.09 -0.07 -0.04 2.34 2.16 2febA6 ASN 11 H -0.37 0.08 0.07 -0.55 8.53 7.76 2febA6 ASN 11 HA -0.55 0.01 0.39 -0.75 4.76 3.86 2febA6 ASN 11 HB2 -0.12 -0.00 0.03 -0.04 2.88 2.75 2febA6 ASN 11 HB3 -0.19 0.02 -0.01 -0.04 2.79 2.58 2febA6 ASN 11 HD21 0.02 -0.21 -0.36 -0.04 7.03 6.44 2febA6 ASN 11 HD22 0.02 0.23 -0.26 -0.04 7.74 7.69 2febA6 SER 12 H -0.15 0.14 0.02 -0.55 8.46 7.91 2febA6 SER 12 HA -0.02 0.03 0.32 -0.75 4.49 4.07 2febA6 SER 12 HB2 -0.00 0.00 -0.07 -0.04 3.95 3.84 2febA6 SER 12 HB3 -0.01 0.16 -0.16 -0.04 3.93 3.88 2febA6 THR 13 H 0.01 0.44 0.33 -0.55 8.28 8.51 2febA6 THR 13 HA 0.01 0.16 0.30 -0.75 4.39 4.11 2febA6 THR 13 HB 0.04 -0.09 0.07 -0.04 4.32 4.29 2febA6 THR 13 HG23 0.16 -0.02 0.13 -0.04 1.22 1.45 2febA6 GLY 14 H -0.03 0.34 -0.84 -0.55 8.43 7.36 2febA6 GLY 14 HA2 -0.00 0.08 0.40 -0.51 4.01 3.98 2febA6 GLY 14 HA3 -0.02 -0.28 0.20 -0.51 4.01 3.41 2febA6 VAL 15 H -0.04 -0.18 -0.38 -0.55 8.24 7.10 2febA6 VAL 15 HA 0.01 -0.05 0.35 -0.75 4.13 3.70 2febA6 VAL 15 HB 0.00 -0.11 0.04 -0.04 2.12 2.02 2febA6 VAL 15 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 2febA6 VAL 15 HG23 0.06 0.11 -0.09 -0.04 0.95 0.99 2febA6 GLN 16 H 0.02 -0.11 0.18 -0.55 8.47 8.02 2febA6 GLN 16 HA 0.01 0.27 0.86 -0.75 4.36 4.74 2febA6 GLN 16 HB2 0.01 -0.12 0.09 -0.04 2.15 2.08 2febA6 GLN 16 HB3 0.00 -0.00 0.04 -0.04 2.02 2.03 2febA6 GLN 16 HG2 -0.00 -0.02 -0.04 -0.04 2.40 2.30 2febA6 GLN 16 HG3 0.00 0.25 -0.62 -0.04 2.39 1.98 2febA6 GLN 16 HE21 0.01 -0.27 0.20 -0.04 6.97 6.88 2febA6 GLN 16 HE22 0.01 0.03 0.11 -0.04 7.69 7.80 2febA6 ASP 17 H 0.02 -0.04 0.15 -0.55 8.40 7.98 2febA6 ASP 17 HA 0.02 0.07 0.37 -0.75 4.63 4.33 2febA6 ASP 17 HB2 0.03 -0.09 0.12 -0.04 2.71 2.74 2febA6 ASP 17 HB3 0.04 0.14 -0.22 -0.04 2.70 2.62 2febA6 CYS 18 H 0.01 0.11 0.16 -0.55 8.50 8.24 2febA6 CYS 18 HA 0.00 0.01 0.91 -0.75 4.58 4.75 2febA6 CYS 18 HB2 -0.12 0.12 -0.08 -0.04 2.97 2.85 2febA6 CYS 18 HB3 -0.04 0.01 -0.03 -0.04 2.97 2.86 2febA6 TYR 19 H -0.19 0.98 0.41 -0.55 8.29 8.93 2febA6 TYR 19 HA 0.02 0.27 0.88 -0.75 4.56 4.98 2febA6 TYR 19 HB2 0.04 0.02 0.10 -0.04 3.06 3.17 2febA6 TYR 19 HB3 0.04 -0.11 0.02 -0.04 2.98 2.90 2febA6 TYR 19 HD2 0.04 -0.06 -0.58 -0.04 7.15 6.52 2febA6 TYR 19 HE2 0.04 0.07 -0.15 -0.04 6.85 6.78 2febA6 ARG 20 H 0.32 0.26 0.04 -0.55 8.46 8.53 2febA6 ARG 20 HA 0.05 0.12 0.79 -0.75 4.34 4.54 2febA6 ARG 20 HB2 0.08 0.02 -0.00 -0.04 1.90 1.96 2febA6 ARG 20 HB3 0.05 -0.02 -0.04 -0.04 1.80 1.75 2febA6 ARG 20 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 2febA6 ARG 20 HG3 0.01 0.18 -0.67 -0.04 1.67 1.14 2febA6 ARG 20 HD2 0.01 0.02 -0.11 -0.04 3.22 3.11 2febA6 ARG 20 HD3 0.04 0.00 -0.11 -0.04 3.22 3.12 2febA6 GLY 21 H 0.13 0.15 0.07 -0.55 8.43 8.23 2febA6 GLY 21 HA2 0.12 0.03 0.33 -0.51 4.01 3.98 2febA6 GLY 21 HA3 0.09 0.02 0.37 -0.51 4.01 3.98 2febA6 ASP 22 H 0.06 0.15 0.15 -0.55 8.40 8.21 2febA6 ASP 22 HA -0.00 0.10 0.73 -0.75 4.63 4.71 2febA6 ASP 22 HB2 0.02 -0.11 0.12 -0.04 2.71 2.70 2febA6 ASP 22 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 2febA6 GLY 23 H -0.20 0.27 0.03 -0.55 8.43 7.98 2febA6 GLY 23 HA2 0.00 -0.03 0.25 -0.51 4.01 3.73 2febA6 GLY 23 HA3 -0.20 0.17 0.34 -0.51 4.01 3.82 2febA6 GLN 24 H -0.04 -0.11 -0.67 -0.55 8.47 7.12 2febA6 GLN 24 HA -0.05 0.08 0.43 -0.75 4.36 4.06 2febA6 GLN 24 HB2 0.02 -0.03 0.11 -0.04 2.15 2.21 2febA6 GLN 24 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 2febA6 GLN 24 HG2 0.02 0.03 -0.01 -0.04 2.40 2.40 2febA6 GLN 24 HG3 0.05 0.04 0.06 -0.04 2.39 2.50 2febA6 GLN 24 HE21 -0.01 0.12 -0.28 -0.04 6.97 6.76 2febA6 GLN 24 HE22 0.05 -0.18 -0.60 -0.04 7.69 6.92 2febA6 SER 25 H 0.04 -0.02 0.07 -0.55 8.46 8.01 2febA6 SER 25 HA 0.03 -0.08 0.33 -0.75 4.49 4.03 2febA6 SER 25 HB2 0.01 -0.13 0.16 -0.04 3.95 3.95 2febA6 SER 25 HB3 0.02 0.14 -0.13 -0.04 3.93 3.92 2febA6 TYR 26 H 0.17 -0.07 -0.53 -0.55 8.29 7.32 2febA6 TYR 26 HA -0.09 0.01 0.36 -0.75 4.56 4.09 2febA6 TYR 26 HB2 -0.04 0.08 -0.32 -0.04 3.06 2.74 2febA6 TYR 26 HB3 -0.05 -0.01 0.10 -0.04 2.98 2.97 2febA6 TYR 26 HD2 -0.05 -0.04 -0.04 -0.04 7.15 6.97 2febA6 TYR 26 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.73 2febA6 ARG 27 H 0.11 0.41 0.46 -0.55 8.46 8.89 2febA6 ARG 27 HA 0.01 -0.06 0.39 -0.75 4.34 3.92 2febA6 ARG 27 HB2 -0.01 0.13 0.16 -0.04 1.90 2.14 2febA6 ARG 27 HB3 -0.08 -0.17 0.12 -0.04 1.80 1.64 2febA6 ARG 27 HG2 -0.10 -0.07 0.11 -0.04 1.67 1.57 2febA6 ARG 27 HG3 0.00 -0.00 0.12 -0.04 1.67 1.75 2febA6 ARG 27 HD2 -0.01 0.05 0.10 -0.04 3.22 3.31 2febA6 ARG 27 HD3 -0.05 -0.01 0.05 -0.04 3.22 3.17 2febA6 GLY 28 H -0.11 -0.15 0.16 -0.55 8.43 7.79 2febA6 GLY 28 HA2 0.03 0.32 0.88 -0.51 4.01 4.73 2febA6 GLY 28 HA3 0.10 0.22 0.12 -0.51 4.01 3.94 2febA6 THR 29 H -0.24 0.11 0.11 -0.55 8.28 7.70 2febA6 THR 29 HA -0.24 0.02 0.39 -0.75 4.39 3.81 2febA6 THR 29 HB -0.04 -0.02 0.05 -0.04 4.32 4.28 2febA6 THR 29 HG23 -0.10 0.03 -0.28 -0.04 1.22 0.84 2febA6 LEU 30 H 0.07 0.82 -0.02 -0.55 8.37 8.70 2febA6 LEU 30 HA 0.07 0.05 0.33 -0.75 4.35 4.06 2febA6 LEU 30 HB2 0.05 -0.15 -0.09 -0.04 1.64 1.41 2febA6 LEU 30 HB3 0.05 0.04 0.09 -0.04 1.64 1.78 2febA6 LEU 30 HG 0.07 -0.10 -0.03 -0.04 1.64 1.54 2febA6 LEU 30 HD13 0.04 0.01 -0.05 -0.04 0.93 0.90 2febA6 LEU 30 HD23 0.05 0.04 0.14 -0.04 0.89 1.08 2febA6 SER 31 H 0.16 0.06 -0.38 -0.55 8.46 7.76 2febA6 SER 31 HA 0.04 -0.15 0.53 -0.75 4.49 4.15 2febA6 SER 31 HB2 -0.17 -0.09 -0.08 -0.04 3.95 3.57 2febA6 SER 31 HB3 -0.00 0.27 -0.09 -0.04 3.93 4.07 2febA6 THR 32 H 0.02 -0.01 -0.16 -0.55 8.28 7.58 2febA6 THR 32 HA -0.02 0.30 0.80 -0.75 4.39 4.72 2febA6 THR 32 HB 0.01 -0.14 -0.00 -0.04 4.32 4.15 2febA6 THR 32 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.18 2febA6 THR 33 H -0.01 -0.03 -0.06 -0.55 8.28 7.64 2febA6 THR 33 HA -0.03 0.25 0.72 -0.75 4.39 4.57 2febA6 THR 33 HB -0.05 0.05 -0.06 -0.04 4.32 4.22 2febA6 THR 33 HG23 -0.07 -0.03 -0.71 -0.04 1.22 0.36 2febA6 ILE 34 H -0.01 -0.07 0.12 -0.55 8.25 7.74 2febA6 ILE 34 HA 0.01 0.16 0.63 -0.75 4.18 4.23 2febA6 ILE 34 HB 0.01 0.01 -0.33 -0.04 1.89 1.55 2febA6 ILE 34 HG12 -0.00 -0.21 -0.37 -0.04 1.49 0.86 2febA6 ILE 34 HG13 0.01 0.17 -0.44 -0.04 1.21 0.91 2febA6 ILE 34 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2febA6 ILE 34 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.62 2febA6 THR 35 H -0.00 -0.01 0.14 -0.55 8.28 7.86 2febA6 THR 35 HA 0.00 0.35 0.93 -0.75 4.39 4.91 2febA6 THR 35 HB -0.00 -0.03 0.13 -0.04 4.32 4.37 2febA6 THR 35 HG23 -0.00 0.03 0.10 -0.04 1.22 1.32 2febA6 GLY 36 H -0.00 0.02 -0.19 -0.55 8.43 7.71 2febA6 GLY 36 HA2 -0.00 0.07 0.32 -0.51 4.01 3.89 2febA6 GLY 36 HA3 -0.00 0.26 0.84 -0.51 4.01 4.60 2febA6 ARG 37 H -0.01 -0.05 -0.35 -0.55 8.46 7.50 2febA6 ARG 37 HA -0.01 0.09 0.31 -0.75 4.34 3.98 2febA6 ARG 37 HB2 -0.03 0.03 -0.09 -0.04 1.90 1.77 2febA6 ARG 37 HB3 -0.02 -0.10 0.02 -0.04 1.80 1.66 2febA6 ARG 37 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.57 2febA6 ARG 37 HG3 -0.01 0.05 -0.08 -0.04 1.67 1.59 2febA6 ARG 37 HD2 -0.01 -0.35 -0.00 -0.04 3.22 2.81 2febA6 ARG 37 HD3 -0.02 0.10 -0.07 -0.04 3.22 3.19 2febA6 THR 38 H -0.03 -0.15 0.19 -0.55 8.28 7.74 2febA6 THR 38 HA -0.05 0.34 0.58 -0.75 4.39 4.51 2febA6 THR 38 HB -0.09 0.10 0.19 -0.04 4.32 4.49 2febA6 THR 38 HG23 -0.05 0.05 0.10 -0.04 1.22 1.28 2febA6 CYS 39 H -0.11 0.25 0.04 -0.55 8.50 8.14 2febA6 CYS 39 HA -0.19 0.35 0.49 -0.75 4.58 4.48 2febA6 CYS 39 HB2 -0.09 -0.01 0.05 -0.04 2.97 2.88 2febA6 CYS 39 HB3 -0.14 -0.10 -0.32 -0.04 2.97 2.37 2febA6 GLN 40 H -0.15 -0.10 -0.56 -0.55 8.47 7.11 2febA6 GLN 40 HA -0.08 -0.07 0.11 -0.75 4.36 3.57 2febA6 GLN 40 HB2 -0.18 0.16 -0.96 -0.04 2.15 1.13 2febA6 GLN 40 HB3 -0.15 -0.07 -0.07 -0.04 2.02 1.69 2febA6 GLN 40 HG2 0.07 -0.11 -0.53 -0.04 2.40 1.79 2febA6 GLN 40 HG3 0.25 -0.06 -0.13 -0.04 2.39 2.41 2febA6 GLN 40 HE21 -0.08 -0.12 -0.09 -0.04 6.97 6.64 2febA6 GLN 40 HE22 -0.46 0.22 -0.02 -0.04 7.69 7.38 2febA6 SER 41 H -0.05 0.14 -0.06 -0.55 8.46 7.95 2febA6 SER 41 HA -0.07 0.12 -0.22 -0.75 4.49 3.55 2febA6 SER 41 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.04 2febA6 SER 41 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2febA6 TRP 42 H -0.75 0.68 0.09 -0.55 7.97 7.44 2febA6 TRP 42 HA -0.43 -0.08 0.23 -0.75 4.62 3.58 2febA6 TRP 42 HB2 -0.08 -0.01 0.15 -0.04 3.23 3.24 2febA6 TRP 42 HB3 -0.08 -0.06 0.01 -0.04 3.23 3.06 2febA6 TRP 42 HD1 -0.06 -0.18 -0.05 -0.04 7.22 6.89 2febA6 TRP 42 HE1 -0.05 0.09 -0.07 -0.04 10.20 10.12 2febA6 TRP 42 HE3 -0.14 -0.13 0.01 -0.04 7.59 7.28 2febA6 TRP 42 HZ2 -0.16 -0.01 -0.13 -0.04 7.44 7.09 2febA6 TRP 42 HZ3 -0.19 -0.01 0.11 -0.04 7.13 7.00 2febA6 TRP 42 HH2 -0.29 0.25 0.07 -0.04 7.19 7.18 2febA6 SER 43 H -1.89 0.01 0.09 -0.55 8.46 6.12 2febA6 SER 43 HA -0.22 -0.03 0.33 -0.75 4.49 3.81 2febA6 SER 43 HB2 -0.05 0.07 0.47 -0.04 3.95 4.40 2febA6 SER 43 HB3 -0.07 0.04 -0.23 -0.04 3.93 3.64 2febA6 SER 44 H -0.31 0.47 0.10 -0.55 8.46 8.18 2febA6 SER 44 HA -0.01 0.13 0.56 -0.75 4.49 4.42 2febA6 SER 44 HB2 0.17 -0.08 0.15 -0.04 3.95 4.15 2febA6 SER 44 HB3 0.04 -0.00 0.08 -0.04 3.93 4.01 2febA6 MET 45 H -0.02 0.41 0.16 -0.55 8.47 8.47 2febA6 MET 45 HA -0.06 0.17 0.63 -0.75 4.52 4.50 2febA6 MET 45 HB2 -0.14 0.06 0.16 -0.04 2.15 2.19 2febA6 MET 45 HB3 -0.23 0.02 0.00 -0.04 2.03 1.78 2febA6 MET 45 HG2 -0.67 -0.02 -0.03 -0.04 2.63 1.86 2febA6 MET 45 HG3 -0.05 -0.04 -0.15 -0.04 2.56 2.28 2febA6 MET 45 HE3 -0.43 -0.07 -0.01 -0.04 2.10 1.55 2febA6 THR 46 H -0.16 0.22 0.05 -0.55 8.28 7.84 2febA6 THR 46 HA -0.06 0.14 0.61 -0.75 4.39 4.32 2febA6 THR 46 HB -0.04 0.03 0.00 -0.04 4.32 4.27 2febA6 THR 46 HG23 -0.06 0.02 -0.30 -0.04 1.22 0.84 2febA6 PRO 47 HA 0.00 0.11 0.48 -0.51 4.44 4.53 2febA6 PRO 47 HB2 0.17 0.02 -0.14 -0.04 2.28 2.29 2febA6 PRO 47 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 2febA6 PRO 47 HG2 -0.83 0.07 0.10 -0.04 2.03 1.33 2febA6 PRO 47 HG3 -0.16 0.02 0.02 -0.04 2.03 1.87 2febA6 PRO 47 HD2 -0.26 0.09 0.23 -0.04 3.68 3.70 2febA6 PRO 47 HD3 -0.11 0.12 0.11 -0.04 3.65 3.73 2febA6 HIS 48 H -0.47 0.18 0.05 -0.55 8.41 7.62 2febA6 HIS 48 HA 0.07 0.14 0.61 -0.75 4.63 4.69 2febA6 HIS 48 HB2 0.04 0.05 0.04 -0.04 3.26 3.34 2febA6 HIS 48 HB3 0.01 0.04 -0.09 -0.04 3.20 3.12 2febA6 HIS 48 HD2 -0.01 0.20 -0.08 -0.04 6.97 7.04 2febA6 HIS 48 HE1 -0.04 -0.24 0.04 -0.04 7.75 7.48 2febA6 TRP 49 H 0.38 0.10 0.09 -0.55 7.97 8.00 2febA6 TRP 49 HA 0.08 0.01 0.36 -0.75 4.62 4.31 2febA6 TRP 49 HB2 0.08 -0.03 0.14 -0.04 3.23 3.37 2febA6 TRP 49 HB3 0.13 0.15 -0.01 -0.04 3.23 3.45 2febA6 TRP 49 HD1 0.05 -0.00 -0.01 -0.04 7.22 7.22 2febA6 TRP 49 HE1 0.05 0.01 -0.02 -0.04 10.20 10.20 2febA6 TRP 49 HE3 0.16 0.38 0.07 -0.04 7.59 8.17 2febA6 TRP 49 HZ2 0.08 -0.00 -0.01 -0.04 7.44 7.46 2febA6 TRP 49 HZ3 0.13 0.02 -0.04 -0.04 7.13 7.20 2febA6 TRP 49 HH2 0.13 -0.01 -0.02 -0.04 7.19 7.25 2febA6 HIS 50 H 0.16 0.06 0.13 -0.55 8.41 8.22 2febA6 HIS 50 HA 0.35 0.22 0.78 -0.75 4.63 5.23 2febA6 HIS 50 HB2 -0.02 0.02 0.01 -0.04 3.26 3.23 2febA6 HIS 50 HB3 0.17 -0.02 0.07 -0.04 3.20 3.37 2febA6 HIS 50 HD2 -0.10 0.04 -0.93 -0.04 6.97 5.93 2febA6 HIS 50 HE1 -0.14 -0.08 -0.65 -0.04 7.75 6.84 2febA6 ARG 51 H 0.38 0.04 0.06 -0.55 8.46 8.38 2febA6 ARG 51 HA 0.34 0.26 0.77 -0.75 4.34 4.95 2febA6 ARG 51 HB2 0.18 -0.03 0.19 -0.04 1.90 2.20 2febA6 ARG 51 HB3 -0.12 0.08 0.06 -0.04 1.80 1.78 2febA6 ARG 51 HG2 0.34 0.02 0.03 -0.04 1.67 2.03 2febA6 ARG 51 HG3 0.32 -0.03 -0.30 -0.04 1.67 1.62 2febA6 ARG 51 HD2 0.32 0.06 -0.01 -0.04 3.22 3.55 2febA6 ARG 51 HD3 0.10 -0.07 0.05 -0.04 3.22 3.26 2febA6 ARG 52 H 0.16 0.17 0.10 -0.55 8.46 8.33 2febA6 ARG 52 HA 0.12 0.09 0.47 -0.75 4.34 4.26 2febA6 ARG 52 HB2 0.00 0.01 0.24 -0.04 1.90 2.12 2febA6 ARG 52 HB3 0.23 -0.03 0.18 -0.04 1.80 2.14 2febA6 ARG 52 HG2 -0.03 0.04 0.05 -0.04 1.67 1.69 2febA6 ARG 52 HG3 0.07 -0.04 0.13 -0.04 1.67 1.79 2febA6 ARG 52 HD2 0.04 0.02 0.03 -0.04 3.22 3.28 2febA6 ARG 52 HD3 0.03 0.01 0.07 -0.04 3.22 3.28 2febA6 ILE 53 H 0.53 0.65 0.32 -0.55 8.25 9.19 2febA6 ILE 53 HA 0.25 0.07 0.22 -0.75 4.18 3.96 2febA6 ILE 53 HB 0.06 0.12 -0.03 -0.04 1.89 2.00 2febA6 ILE 53 HG12 0.46 0.08 0.05 -0.04 1.49 2.04 2febA6 ILE 53 HG13 0.06 -0.15 -0.17 -0.04 1.21 0.90 2febA6 ILE 53 HG23 0.09 0.02 -0.15 -0.04 0.93 0.84 2febA6 ILE 53 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.73 2febA6 PRO 54 HA -0.39 0.07 0.34 -0.51 4.44 3.95 2febA6 PRO 54 HB2 -0.12 0.05 0.25 -0.04 2.28 2.42 2febA6 PRO 54 HB3 -0.07 -0.07 0.17 -0.04 2.02 2.01 2febA6 PRO 54 HG2 -0.03 0.03 0.09 -0.04 2.03 2.08 2febA6 PRO 54 HG3 0.00 0.07 0.14 -0.04 2.03 2.20 2febA6 PRO 54 HD2 0.08 0.11 0.15 -0.04 3.68 3.97 2febA6 PRO 54 HD3 0.14 0.10 0.19 -0.04 3.65 4.04 2febA6 LEU 55 H -0.14 0.50 0.53 -0.55 8.37 8.72 2febA6 LEU 55 HA -0.24 0.14 0.67 -0.75 4.35 4.17 2febA6 LEU 55 HB2 -0.30 0.05 -0.26 -0.04 1.64 1.10 2febA6 LEU 55 HB3 -0.94 -0.04 -0.11 -0.04 1.64 0.51 2febA6 LEU 55 HG -0.32 0.02 -0.06 -0.04 1.64 1.24 2febA6 LEU 55 HD13 -0.15 0.00 0.02 -0.04 0.93 0.76 2febA6 LEU 55 HD23 -0.42 -0.02 -0.09 -0.04 0.89 0.32 2febA6 TYR 56 H -0.16 0.16 0.23 -0.55 8.29 7.97 2febA6 TYR 56 HA 0.03 0.20 0.85 -0.75 4.56 4.89 2febA6 TYR 56 HB2 0.13 -0.01 0.04 -0.04 3.06 3.19 2febA6 TYR 56 HB3 0.08 0.01 0.07 -0.04 2.98 3.10 2febA6 TYR 56 HD2 0.15 0.05 -0.01 -0.04 7.15 7.30 2febA6 TYR 56 HE2 0.17 -0.07 0.05 -0.04 6.85 6.96 2febA6 TYR 57 H 0.43 0.04 0.12 -0.55 8.29 8.34 2febA6 TYR 57 HA 0.06 0.15 0.59 -0.75 4.56 4.60 2febA6 TYR 57 HB2 0.01 0.04 0.09 -0.04 3.06 3.17 2febA6 TYR 57 HB3 0.07 -0.05 0.11 -0.04 2.98 3.08 2febA6 TYR 57 HD2 0.02 0.09 -0.08 -0.04 7.15 7.14 2febA6 TYR 57 HE2 -0.12 -0.10 -0.19 -0.04 6.85 6.40 2febA6 PRO 58 HA -0.12 0.03 0.31 -0.51 4.44 4.16 2febA6 PRO 58 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.25 2febA6 PRO 58 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 2febA6 PRO 58 HG2 0.13 0.01 0.10 -0.04 2.03 2.23 2febA6 PRO 58 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 2febA6 PRO 58 HD2 0.22 0.04 0.21 -0.04 3.68 4.11 2febA6 PRO 58 HD3 0.07 0.17 0.18 -0.04 3.65 4.03 2febA6 ASN 59 H -0.24 0.13 0.12 -0.55 8.53 7.99 2febA6 ASN 59 HA -0.48 -0.06 0.30 -0.75 4.76 3.77 2febA6 ASN 59 HB2 -0.12 -0.01 0.15 -0.04 2.88 2.86 2febA6 ASN 59 HB3 -0.14 0.00 0.01 -0.04 2.79 2.61 2febA6 ASN 59 HD21 -0.36 -0.10 -0.03 -0.04 7.03 6.50 2febA6 ASN 59 HD22 -0.23 0.11 -0.17 -0.04 7.74 7.41 2febA6 ALA 60 H -0.07 0.04 0.25 -0.55 8.40 8.07 2febA6 ALA 60 HA 0.02 0.14 0.61 -0.75 4.34 4.35 2febA6 ALA 60 HB3 0.06 -0.02 0.11 -0.04 1.41 1.53 2febA6 GLY 61 H -0.01 -0.05 0.11 -0.55 8.43 7.92 2febA6 GLY 61 HA2 -0.03 0.04 0.20 -0.51 4.01 3.71 2febA6 GLY 61 HA3 -0.01 0.22 0.75 -0.51 4.01 4.46 2febA6 LEU 62 H -0.09 0.00 0.14 -0.55 8.37 7.87 2febA6 LEU 62 HA -0.21 0.10 0.39 -0.75 4.35 3.87 2febA6 LEU 62 HB2 -0.22 0.00 0.18 -0.04 1.64 1.57 2febA6 LEU 62 HB3 -0.76 0.12 0.01 -0.04 1.64 0.97 2febA6 LEU 62 HG -0.32 -0.18 0.12 -0.04 1.64 1.21 2febA6 LEU 62 HD13 -0.76 0.02 0.03 -0.04 0.93 0.18 2febA6 LEU 62 HD23 -1.30 0.03 -0.06 -0.04 0.89 -0.48 2febA6 THR 63 H 0.07 0.22 0.13 -0.55 8.28 8.15 2febA6 THR 63 HA 0.13 0.12 0.50 -0.75 4.39 4.39 2febA6 THR 63 HB 0.38 -0.08 0.23 -0.04 4.32 4.81 2febA6 THR 63 HG23 0.17 -0.00 0.04 -0.04 1.22 1.38 2febA6 ARG 64 H 0.18 0.61 -0.28 -0.55 8.46 8.42 2febA6 ARG 64 HA 0.18 0.06 0.18 -0.75 4.34 4.00 2febA6 ARG 64 HB2 -0.05 0.19 0.05 -0.04 1.90 2.05 2febA6 ARG 64 HB3 -0.02 -0.07 0.12 -0.04 1.80 1.79 2febA6 ARG 64 HG2 0.01 0.01 -0.06 -0.04 1.67 1.60 2febA6 ARG 64 HG3 0.07 0.07 -0.06 -0.04 1.67 1.71 2febA6 ARG 64 HD2 0.14 -0.11 -0.38 -0.04 3.22 2.82 2febA6 ARG 64 HD3 0.04 0.05 -0.21 -0.04 3.22 3.06 2febA6 ASN 65 H -0.09 0.16 0.02 -0.55 8.53 8.08 2febA6 ASN 65 HA -0.21 0.39 0.13 -0.75 4.76 4.32 2febA6 ASN 65 HB2 -0.15 -0.25 0.09 -0.04 2.88 2.54 2febA6 ASN 65 HB3 -0.15 -0.17 -0.32 -0.04 2.79 2.11 2febA6 ASN 65 HD21 -0.15 -0.05 0.16 -0.04 7.03 6.95 2febA6 ASN 65 HD22 -0.18 0.10 0.05 -0.04 7.74 7.68 2febA6 TYR 66 H 0.22 0.40 -0.92 -0.55 8.29 7.43 2febA6 TYR 66 HA 0.02 0.07 0.65 -0.75 4.56 4.54 2febA6 TYR 66 HB2 0.09 0.27 0.09 -0.04 3.06 3.47 2febA6 TYR 66 HB3 0.05 -0.11 0.18 -0.04 2.98 3.06 2febA6 TYR 66 HD2 0.03 0.02 -0.02 -0.04 7.15 7.14 2febA6 TYR 66 HE2 0.02 0.18 0.03 -0.04 6.85 7.03 2febA6 CYS 67 H 0.05 0.21 -0.10 -0.55 8.50 8.11 2febA6 CYS 67 HA -0.01 0.04 0.28 -0.75 4.58 4.13 2febA6 CYS 67 HB2 0.07 -0.37 0.01 -0.04 2.97 2.64 2febA6 CYS 67 HB3 0.03 0.19 0.01 -0.04 2.97 3.16 2febA6 ARG 68 H 0.07 0.14 0.06 -0.55 8.46 8.17 2febA6 ARG 68 HA -0.06 0.16 0.55 -0.75 4.34 4.24 2febA6 ARG 68 HB2 -0.10 -0.01 0.18 -0.04 1.90 1.93 2febA6 ARG 68 HB3 0.04 0.44 -0.00 -0.04 1.80 2.24 2febA6 ARG 68 HG2 0.44 -0.21 -0.39 -0.04 1.67 1.48 2febA6 ARG 68 HG3 0.10 -0.11 -0.26 -0.04 1.67 1.37 2febA6 ARG 68 HD2 0.21 0.16 -0.17 -0.04 3.22 3.38 2febA6 ARG 68 HD3 0.18 -0.26 -0.13 -0.04 3.22 2.96 2febA6 ASN 69 H -0.28 0.32 0.22 -0.55 8.53 8.24 2febA6 ASN 69 HA -0.63 0.25 0.95 -0.75 4.76 4.57 2febA6 ASN 69 HB2 -2.17 -0.07 0.02 -0.04 2.88 0.61 2febA6 ASN 69 HB3 -1.53 -0.23 0.01 -0.04 2.79 0.99 2febA6 ASN 69 HD21 -0.04 0.02 -0.31 -0.04 7.03 6.66 2febA6 ASN 69 HD22 -0.02 -0.21 -0.14 -0.04 7.74 7.33 2febA6 PRO 70 HA -0.46 0.10 0.49 -0.51 4.44 4.06 2febA6 PRO 70 HB2 -0.15 0.02 0.02 -0.04 2.28 2.14 2febA6 PRO 70 HB3 -0.42 0.02 0.12 -0.04 2.02 1.70 2febA6 PRO 70 HG2 0.12 -0.00 0.08 -0.04 2.03 2.19 2febA6 PRO 70 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2febA6 PRO 70 HD2 -1.96 0.08 0.26 -0.04 3.68 2.01 2febA6 PRO 70 HD3 -0.49 0.20 0.24 -0.04 3.65 3.56 2febA6 ASP 71 H -0.37 0.03 -0.19 -0.55 8.40 7.33 2febA6 ASP 71 HA 0.07 0.25 0.83 -0.75 4.63 5.03 2febA6 ASP 71 HB2 0.46 -0.01 -0.02 -0.04 2.71 3.10 2febA6 ASP 71 HB3 0.58 0.01 0.03 -0.04 2.70 3.27 2febA6 ALA 72 H 0.23 0.20 0.06 -0.55 8.40 8.34 2febA6 ALA 72 HA 0.12 0.15 0.83 -0.75 4.34 4.68 2febA6 ALA 72 HB3 0.09 0.01 -0.00 -0.04 1.41 1.47 2febA6 GLU 73 H 0.23 0.22 -0.22 -0.55 8.60 8.29 2febA6 GLU 73 HA 0.15 0.06 0.54 -0.75 4.29 4.29 2febA6 GLU 73 HB2 0.39 -0.05 -0.41 -0.04 2.09 1.98 2febA6 GLU 73 HB3 0.43 0.09 0.02 -0.04 1.99 2.48 2febA6 GLU 73 HG2 0.08 -0.01 -0.06 -0.04 2.34 2.32 2febA6 GLU 73 HG3 0.08 0.05 0.10 -0.04 2.34 2.52 2febA6 ILE 74 H 0.05 0.12 0.01 -0.55 8.25 7.88 2febA6 ILE 74 HA -0.15 -0.00 0.36 -0.75 4.18 3.63 2febA6 ILE 74 HB -0.00 0.08 0.13 -0.04 1.89 2.06 2febA6 ILE 74 HG12 0.10 -0.10 -0.31 -0.04 1.49 1.14 2febA6 ILE 74 HG13 0.17 0.31 -0.44 -0.04 1.21 1.20 2febA6 ILE 74 HG23 0.04 0.03 0.04 -0.04 0.93 0.99 2febA6 ILE 74 HD13 0.14 0.02 -0.02 -0.04 0.88 0.97 2febA6 ARG 75 H 0.11 0.13 0.32 -0.55 8.46 8.46 2febA6 ARG 75 HA -0.05 0.13 0.88 -0.75 4.34 4.55 2febA6 ARG 75 HB2 0.08 0.05 0.07 -0.04 1.90 2.06 2febA6 ARG 75 HB3 0.04 -0.04 0.02 -0.04 1.80 1.79 2febA6 ARG 75 HG2 0.22 -0.10 0.20 -0.04 1.67 1.95 2febA6 ARG 75 HG3 0.32 0.08 0.11 -0.04 1.67 2.13 2febA6 ARG 75 HD2 0.32 -0.22 0.14 -0.04 3.22 3.42 2febA6 ARG 75 HD3 0.16 0.27 0.24 -0.04 3.22 3.85 2febA6 PRO 76 HA -0.46 -0.03 0.14 -0.51 4.44 3.58 2febA6 PRO 76 HB2 -0.14 -0.00 -0.26 -0.04 2.28 1.83 2febA6 PRO 76 HB3 -0.19 -0.11 -0.22 -0.04 2.02 1.46 2febA6 PRO 76 HG2 -0.03 -0.09 -0.14 -0.04 2.03 1.73 2febA6 PRO 76 HG3 -0.04 0.34 -0.16 -0.04 2.03 2.13 2febA6 PRO 76 HD2 -0.01 0.06 0.08 -0.04 3.68 3.77 2febA6 PRO 76 HD3 -0.06 0.18 -0.23 -0.04 3.65 3.50 2febA6 TRP 77 H -0.68 0.17 -0.07 -0.55 7.97 6.84 2febA6 TRP 77 HA -0.61 0.20 0.79 -0.75 4.62 4.24 2febA6 TRP 77 HB2 0.01 -0.04 0.08 -0.04 3.23 3.24 2febA6 TRP 77 HB3 -0.72 0.04 0.05 -0.04 3.23 2.57 2febA6 TRP 77 HD1 -0.09 0.56 -0.20 -0.04 7.22 7.46 2febA6 TRP 77 HE1 0.03 -0.04 -0.18 -0.04 10.20 9.97 2febA6 TRP 77 HE3 0.26 0.04 0.13 -0.04 7.59 7.97 2febA6 TRP 77 HZ2 0.03 -0.08 -0.22 -0.04 7.44 7.13 2febA6 TRP 77 HZ3 0.09 0.01 0.06 -0.04 7.13 7.24 2febA6 TRP 77 HH2 0.02 0.00 -0.01 -0.04 7.19 7.17 2febA6 CYS 78 H -0.25 0.42 0.23 -0.55 8.50 8.34 2febA6 CYS 78 HA -0.03 0.09 0.87 -0.75 4.58 4.75 2febA6 CYS 78 HB2 -0.81 0.20 0.32 -0.04 2.97 2.63 2febA6 CYS 78 HB3 -0.55 0.05 0.12 -0.04 2.97 2.55 2febA6 TYR 79 H -0.35 0.11 0.16 -0.55 8.29 7.66 2febA6 TYR 79 HA -0.07 0.02 0.54 -0.75 4.56 4.29 2febA6 TYR 79 HB2 -0.06 -0.05 0.04 -0.04 3.06 2.95 2febA6 TYR 79 HB3 -0.03 0.04 0.12 -0.04 2.98 3.07 2febA6 TYR 79 HD2 0.12 -0.08 -0.20 -0.04 7.15 6.95 2febA6 TYR 79 HE2 0.31 -0.04 -0.13 -0.04 6.85 6.95 2febA6 THR 80 H 0.08 0.30 0.12 -0.55 8.28 8.23 2febA6 THR 80 HA -0.03 0.35 0.49 -0.75 4.39 4.44 2febA6 THR 80 HB -0.03 -0.04 0.02 -0.04 4.32 4.22 2febA6 THR 80 HG23 -0.05 0.08 -0.45 -0.04 1.22 0.76 2febA6 MET 81 H 0.00 -0.01 0.12 -0.55 8.47 8.03 2febA6 MET 81 HA 0.11 0.20 0.66 -0.75 4.52 4.73 2febA6 MET 81 HB2 -0.01 -0.07 0.13 -0.04 2.15 2.15 2febA6 MET 81 HB3 0.00 -0.00 0.22 -0.04 2.03 2.21 2febA6 MET 81 HG2 -0.01 0.02 0.09 -0.04 2.63 2.69 2febA6 MET 81 HG3 0.01 0.04 0.18 -0.04 2.56 2.75 2febA6 MET 81 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 2febA6 ASP 82 H 0.11 0.39 -0.64 -0.55 8.40 7.71 2febA6 ASP 82 HA 0.04 0.27 0.81 -0.75 4.63 5.01 2febA6 ASP 82 HB2 -0.03 -0.06 -0.10 -0.04 2.71 2.48 2febA6 ASP 82 HB3 -0.01 0.03 -0.11 -0.04 2.70 2.57 2febA6 PRO 83 HA 0.06 0.15 0.42 -0.51 4.44 4.56 2febA6 PRO 83 HB2 0.03 0.05 0.23 -0.04 2.28 2.55 2febA6 PRO 83 HB3 0.08 0.06 0.08 -0.04 2.02 2.20 2febA6 PRO 83 HG2 0.02 0.04 0.00 -0.04 2.03 2.05 2febA6 PRO 83 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2febA6 PRO 83 HD2 0.01 0.10 0.09 -0.04 3.68 3.84 2febA6 PRO 83 HD3 0.04 0.17 0.14 -0.04 3.65 3.96 2febA6 SER 84 H -0.09 0.24 -0.75 -0.55 8.46 7.30 2febA6 SER 84 HA -0.04 0.14 0.45 -0.75 4.49 4.29 2febA6 SER 84 HB2 -0.02 -0.04 -0.08 -0.04 3.95 3.77 2febA6 SER 84 HB3 -0.01 0.01 0.14 -0.04 3.93 4.03 2febA6 VAL 85 H -0.19 0.22 -0.06 -0.55 8.24 7.66 2febA6 VAL 85 HA -0.04 0.17 0.69 -0.75 4.13 4.20 2febA6 VAL 85 HB -0.07 0.02 -0.05 -0.04 2.12 1.99 2febA6 VAL 85 HG13 -0.01 0.07 0.00 -0.04 0.97 0.99 2febA6 VAL 85 HG23 -0.10 -0.04 -0.15 -0.04 0.95 0.62 2febA6 ARG 86 H -0.09 0.20 0.02 -0.55 8.46 8.04 2febA6 ARG 86 HA -0.36 0.08 0.38 -0.75 4.34 3.69 2febA6 ARG 86 HB2 -0.10 -0.02 0.10 -0.04 1.90 1.84 2febA6 ARG 86 HB3 -0.17 0.04 -0.07 -0.04 1.80 1.57 2febA6 ARG 86 HG2 -0.19 0.04 0.08 -0.04 1.67 1.56 2febA6 ARG 86 HG3 -0.09 -0.01 0.02 -0.04 1.67 1.54 2febA6 ARG 86 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 2febA6 ARG 86 HD3 -0.11 0.00 -0.03 -0.04 3.22 3.05 2febA6 TRP 87 H 0.06 0.09 -0.48 -0.55 7.97 7.10 2febA6 TRP 87 HA 0.03 0.11 0.33 -0.75 4.62 4.34 2febA6 TRP 87 HB2 0.16 0.06 -0.03 -0.04 3.23 3.37 2febA6 TRP 87 HB3 -0.12 -0.09 -0.41 -0.04 3.23 2.57 2febA6 TRP 87 HD1 0.03 -0.06 -0.23 -0.04 7.22 6.92 2febA6 TRP 87 HE1 0.25 -0.03 -0.15 -0.04 10.20 10.22 2febA6 TRP 87 HE3 0.24 0.02 -0.13 -0.04 7.59 7.69 2febA6 TRP 87 HZ2 0.10 -0.04 -0.08 -0.04 7.44 7.38 2febA6 TRP 87 HZ3 0.03 0.02 -0.05 -0.04 7.13 7.09 2febA6 TRP 87 HH2 -0.36 0.00 -0.05 -0.04 7.19 6.75 2febA6 GLU 88 H -0.42 0.71 0.23 -0.55 8.60 8.57 2febA6 GLU 88 HA -0.37 -0.01 0.52 -0.75 4.29 3.68 2febA6 GLU 88 HB2 -0.10 -0.04 -0.39 -0.04 2.09 1.52 2febA6 GLU 88 HB3 -0.12 0.13 -0.12 -0.04 1.99 1.84 2febA6 GLU 88 HG2 -0.01 0.18 0.19 -0.04 2.34 2.66 2febA6 GLU 88 HG3 -0.03 -0.08 -0.07 -0.04 2.34 2.12 2febA6 TYR 89 H 0.05 -0.04 0.08 -0.55 8.29 7.83 2febA6 TYR 89 HA -0.28 0.31 0.75 -0.75 4.56 4.59 2febA6 TYR 89 HB2 -0.09 -0.18 0.06 -0.04 3.06 2.82 2febA6 TYR 89 HB3 -0.05 0.09 0.17 -0.04 2.98 3.15 2febA6 TYR 89 HD2 -0.11 -0.01 0.04 -0.04 7.15 7.03 2febA6 TYR 89 HE2 0.36 0.03 -0.02 -0.04 6.85 7.18 2febA6 CYS 90 H 0.11 0.24 0.12 -0.55 8.50 8.42 2febA6 CYS 90 HA 0.01 0.14 0.92 -0.75 4.58 4.89 2febA6 CYS 90 HB2 0.00 0.03 -0.08 -0.04 2.97 2.88 2febA6 CYS 90 HB3 0.02 0.04 -0.17 -0.04 2.97 2.82 2febA6 ASN 91 H 0.03 0.03 0.01 -0.55 8.53 8.05 2febA6 ASN 91 HA 0.05 -0.08 0.40 -0.75 4.76 4.38 2febA6 ASN 91 HB2 0.04 -0.01 0.05 -0.04 2.88 2.92 2febA6 ASN 91 HB3 0.03 -0.03 0.07 -0.04 2.79 2.82 2febA6 ASN 91 HD21 0.05 0.09 0.13 -0.04 7.03 7.26 2febA6 ASN 91 HD22 0.04 -0.03 0.03 -0.04 7.74 7.75 2febA6 LEU 92 H 0.10 0.17 0.27 -0.55 8.37 8.36 2febA6 LEU 92 HA 0.19 0.04 0.21 -0.75 4.35 4.04 2febA6 LEU 92 HB2 0.10 0.08 -0.11 -0.04 1.64 1.68 2febA6 LEU 92 HB3 0.15 -0.07 -0.10 -0.04 1.64 1.57 2febA6 LEU 92 HG 0.17 0.03 0.07 -0.04 1.64 1.88 2febA6 LEU 92 HD13 0.06 -0.04 -0.45 -0.04 0.93 0.45 2febA6 LEU 92 HD23 -0.02 0.00 0.04 -0.04 0.89 0.87 2febA6 THR 93 H 0.17 -0.02 0.23 -0.55 8.28 8.11 2febA6 THR 93 HA 0.25 0.09 0.81 -0.75 4.39 4.80 2febA6 THR 93 HB 0.04 -0.09 0.11 -0.04 4.32 4.34 2febA6 THR 93 HG23 0.06 0.08 -0.33 -0.04 1.22 0.99 2febA6 ARG 94 H 0.05 0.06 0.10 -0.55 8.46 8.11 2febA6 ARG 94 HA -0.63 0.01 0.42 -0.75 4.34 3.39 2febA6 ARG 94 HB2 0.00 0.04 -0.20 -0.04 1.90 1.70 2febA6 ARG 94 HB3 -0.06 0.04 -0.10 -0.04 1.80 1.64 2febA6 ARG 94 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 2febA6 ARG 94 HG3 0.18 -0.03 -0.01 -0.04 1.67 1.76 2febA6 ARG 94 HD2 0.10 -0.04 0.01 -0.04 3.22 3.25 2febA6 ARG 94 HD3 0.06 0.26 -0.05 -0.04 3.22 3.45 2febA6 CYS 95 H -0.42 0.15 0.29 -0.55 8.50 7.96 2febA6 CYS 95 HA -0.10 0.14 0.71 -0.75 4.58 4.58 2febA6 CYS 95 HB2 -0.19 0.21 0.21 -0.04 2.97 3.16 2febA6 CYS 95 HB3 -0.11 -0.02 0.05 -0.04 2.97 2.85 2febA6 PRO 96 HA -0.03 0.05 0.40 -0.51 4.44 4.35 2febA6 PRO 96 HB2 -0.02 -0.14 0.03 -0.04 2.28 2.11 2febA6 PRO 96 HB3 -0.02 0.08 0.12 -0.04 2.02 2.15 2febA6 PRO 96 HG2 -0.02 0.00 0.11 -0.04 2.03 2.08 2febA6 PRO 96 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 2febA6 PRO 96 HD2 -0.05 0.08 0.25 -0.04 3.68 3.93 2febA6 PRO 96 HD3 -0.04 0.23 0.22 -0.04 3.65 4.02 2febA6 VAL 97 H -0.02 0.16 0.10 -0.55 8.24 7.93 2febA6 VAL 97 HA -0.02 0.24 0.70 -0.75 4.13 4.30 2febA6 VAL 97 HB -0.01 0.06 0.08 -0.04 2.12 2.22 2febA6 VAL 97 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.88 2febA6 VAL 97 HG23 -0.00 -0.00 0.14 -0.04 0.95 1.04 2febA6 THR 98 H -0.01 0.09 -0.57 -0.55 8.28 7.24 2febA6 THR 98 HA -0.01 0.03 0.32 -0.75 4.39 3.98 2febA6 THR 98 HB -0.00 0.04 0.17 -0.04 4.32 4.48 2febA6 THR 98 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 2febA6 GLU 99 H -0.00 0.72 0.28 -0.55 8.60 9.05 2febA6 GLU 99 HA -0.00 0.04 0.35 -0.75 4.29 3.93 2febA6 GLU 99 HB2 -0.00 0.08 0.29 -0.04 2.09 2.42 2febA6 GLU 99 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 2febA6 GLU 99 HG2 -0.00 0.03 -0.12 -0.04 2.34 2.21 2febA6 GLU 99 HG3 -0.01 -0.20 -0.78 -0.04 2.34 1.32 2febA6 SER 100 H -0.00 0.68 0.30 -0.55 8.46 8.89 2febA6 SER 100 HA -0.00 0.01 0.31 -0.75 4.49 4.05 2febA6 SER 100 HB2 -0.00 0.16 -0.02 -0.04 3.95 4.05 2febA6 SER 100 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.00 2febA6 SER 101 H -0.00 0.15 -0.25 -0.55 8.46 7.81 2febA6 SER 101 HA -0.00 0.05 0.31 -0.75 4.49 4.10 2febA6 SER 101 HB2 0.00 -0.10 0.06 -0.04 3.95 3.87 2febA6 SER 101 HB3 0.00 0.11 0.19 -0.04 3.93 4.19 2febA6 VAL 102 H 0.00 0.28 0.03 -0.55 8.24 8.00 2febA6 VAL 102 HA 0.00 0.20 0.52 -0.75 4.13 4.10 2febA6 VAL 102 HB 0.00 0.02 0.05 -0.04 2.12 2.15 2febA6 VAL 102 HG13 0.00 0.05 -0.12 -0.04 0.97 0.86 2febA6 VAL 102 HG23 0.00 0.01 -0.03 -0.04 0.95 0.88