============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 14 1.000 36.917 -10.025 -54.402 -99.200 -91.000 TRP 15 1.040 33.329 -19.966 -53.237 -99.200 -91.000 TRP6 15 1.020 31.343 -20.923 -54.099 -99.200 -91.000 PHE 18 1.000 38.772 -20.698 -55.718 -99.200 -91.000 TRP 24 1.040 40.835 -22.051 -68.567 -99.200 -91.000 TRP6 24 1.020 40.104 -21.844 -70.813 -99.200 -91.000 PHE 45 1.000 57.628 -27.318 -82.974 -99.200 -91.000 TYR 52 0.840 56.634 -13.726 -86.134 -99.200 -91.000 PHE 58 1.000 45.582 -20.067 -81.196 -99.200 -91.000 PHE 62 1.000 36.134 -13.888 -82.227 -99.200 -91.000 PHE 67 1.000 43.565 -21.354 -75.886 -99.200 -91.000 PHE 69 1.000 40.393 -11.432 -71.707 -99.200 -91.000 TRP 77 1.040 40.470 -12.154 -62.478 -99.200 -91.000 TRP6 77 1.020 39.720 -10.426 -61.054 -99.200 -91.000 HIS 81 0.900 38.632 -16.373 -53.689 -99.200 -91.000 HIS 84 0.900 42.444 -11.671 -49.795 -99.200 -91.000 HIS 85 0.900 39.761 -16.207 -49.176 -99.200 -91.000 HIS 88 0.900 42.406 -15.659 -41.510 -99.200 -91.000 HIS 93 0.900 48.115 -9.289 -38.577 -99.200 -91.000 TRP 99 1.040 40.828 -1.837 -51.739 -99.200 -91.000 TRP6 99 1.020 39.660 -0.786 -53.510 -99.200 -91.000 PHE 101 1.000 47.059 -11.064 -52.259 -99.200 -91.000 TYR 102 0.840 40.257 -10.607 -54.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b76P1 MET 0 HA -0.00 -0.02 0.19 -0.75 4.52 3.93 2b76P1 MET 0 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.08 2b76P1 MET 0 HB3 -0.00 0.04 -0.09 -0.04 2.03 1.94 2b76P1 MET 0 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 2b76P1 MET 0 HG3 -0.00 -0.00 -0.00 -0.04 2.56 2.51 2b76P1 MET 0 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2b76P1 ILE 1 H -0.00 0.19 -0.19 -0.55 8.25 7.70 2b76P1 ILE 1 HA -0.00 0.05 0.36 -0.75 4.18 3.83 2b76P1 ILE 1 HB -0.00 -0.01 0.14 -0.04 1.89 1.97 2b76P1 ILE 1 HG12 -0.00 0.35 0.11 -0.04 1.49 1.91 2b76P1 ILE 1 HG13 -0.00 -0.11 -0.40 -0.04 1.21 0.66 2b76P1 ILE 1 HG23 -0.00 -0.00 0.02 -0.04 0.93 0.91 2b76P1 ILE 1 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 2b76P1 ASN 2 H -0.00 0.11 0.02 -0.55 8.53 8.11 2b76P1 ASN 2 HA -0.00 0.05 0.35 -0.75 4.76 4.41 2b76P1 ASN 2 HB2 -0.00 -0.01 0.15 -0.04 2.88 2.97 2b76P1 ASN 2 HB3 -0.00 0.02 0.12 -0.04 2.79 2.88 2b76P1 ASN 2 HD21 -0.00 -0.15 0.08 -0.04 7.03 6.92 2b76P1 ASN 2 HD22 -0.00 -0.09 0.11 -0.04 7.74 7.72 2b76P1 PRO 3 HA -0.01 0.19 0.65 -0.51 4.44 4.76 2b76P1 PRO 3 HB2 -0.00 -0.00 -0.03 -0.04 2.28 2.20 2b76P1 PRO 3 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2b76P1 PRO 3 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 2b76P1 PRO 3 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 2b76P1 PRO 3 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 2b76P1 PRO 3 HD3 -0.00 0.09 -0.01 -0.04 3.65 3.69 2b76P1 ASN 4 H -0.01 0.09 -0.22 -0.55 8.53 7.84 2b76P1 ASN 4 HA -0.01 0.19 0.76 -0.75 4.76 4.95 2b76P1 ASN 4 HB2 -0.00 -0.03 0.06 -0.04 2.88 2.86 2b76P1 ASN 4 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 2b76P1 ASN 4 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 2b76P1 ASN 4 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.67 2b76P1 PRO 5 HA -0.01 0.09 0.66 -0.51 4.44 4.68 2b76P1 PRO 5 HB2 -0.02 -0.02 -0.11 -0.04 2.28 2.09 2b76P1 PRO 5 HB3 -0.01 0.10 -0.06 -0.04 2.02 2.00 2b76P1 PRO 5 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 2b76P1 PRO 5 HG3 -0.01 0.11 0.02 -0.04 2.03 2.10 2b76P1 PRO 5 HD2 -0.01 0.05 0.11 -0.04 3.68 3.78 2b76P1 PRO 5 HD3 -0.01 0.30 0.20 -0.04 3.65 4.09 2b76P1 LYS 6 H -0.01 0.19 0.08 -0.55 8.42 8.12 2b76P1 LYS 6 HA -0.01 0.06 0.35 -0.75 4.32 3.96 2b76P1 LYS 6 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 2b76P1 LYS 6 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 2b76P1 LYS 6 HG2 -0.01 0.01 0.05 -0.04 1.46 1.48 2b76P1 LYS 6 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.42 2b76P1 LYS 6 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.61 2b76P1 LYS 6 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2b76P1 LYS 6 HE2 -0.02 0.05 -0.63 -0.04 2.99 2.35 2b76P1 LYS 6 HE3 -0.02 0.03 -0.15 -0.04 2.99 2.80 2b76P1 ARG 7 H -0.02 0.22 0.30 -0.55 8.46 8.41 2b76P1 ARG 7 HA -0.03 0.02 0.43 -0.75 4.34 4.01 2b76P1 ARG 7 HB2 -0.02 0.06 0.13 -0.04 1.90 2.03 2b76P1 ARG 7 HB3 -0.02 -0.05 0.21 -0.04 1.80 1.90 2b76P1 ARG 7 HG2 -0.04 0.09 -0.42 -0.04 1.67 1.26 2b76P1 ARG 7 HG3 -0.03 -0.01 -0.05 -0.04 1.67 1.54 2b76P1 ARG 7 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2b76P1 ARG 7 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.08 2b76P1 SER 8 H -0.03 0.19 0.25 -0.55 8.46 8.33 2b76P1 SER 8 HA -0.04 0.03 0.27 -0.75 4.49 3.99 2b76P1 SER 8 HB2 -0.02 0.13 0.15 -0.04 3.95 4.16 2b76P1 SER 8 HB3 -0.04 0.01 0.08 -0.04 3.93 3.95 2b76P1 ASP 9 H -0.07 0.12 0.17 -0.55 8.40 8.07 2b76P1 ASP 9 HA -0.09 0.21 0.46 -0.75 4.63 4.45 2b76P1 ASP 9 HB2 -0.16 -0.02 0.14 -0.04 2.71 2.63 2b76P1 ASP 9 HB3 -0.24 -0.04 0.19 -0.04 2.70 2.57 2b76P1 GLU 10 H -0.05 0.10 -0.43 -0.55 8.60 7.66 2b76P1 GLU 10 HA -0.05 -0.01 0.42 -0.75 4.29 3.89 2b76P1 GLU 10 HB2 0.08 0.00 0.09 -0.04 2.09 2.22 2b76P1 GLU 10 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 2b76P1 GLU 10 HG2 0.08 0.08 0.03 -0.04 2.34 2.49 2b76P1 GLU 10 HG3 0.15 -0.03 0.21 -0.04 2.34 2.63 2b76P1 PRO 11 HA 0.25 0.17 0.95 -0.51 4.44 5.30 2b76P1 PRO 11 HB2 0.06 0.05 -0.02 -0.04 2.28 2.33 2b76P1 PRO 11 HB3 0.04 0.05 0.10 -0.04 2.02 2.16 2b76P1 PRO 11 HG2 -0.03 0.10 -0.04 -0.04 2.03 2.02 2b76P1 PRO 11 HG3 -0.07 0.03 -0.16 -0.04 2.03 1.79 2b76P1 PRO 11 HD2 -0.04 0.16 -0.13 -0.04 3.68 3.63 2b76P1 PRO 11 HD3 -0.05 0.11 -0.44 -0.04 3.65 3.23 2b76P1 VAL 12 H -0.00 0.27 0.03 -0.55 8.24 7.98 2b76P1 VAL 12 HA 0.08 0.21 0.85 -0.75 4.13 4.52 2b76P1 VAL 12 HB -0.14 -0.01 0.10 -0.04 2.12 2.03 2b76P1 VAL 12 HG13 -0.02 0.02 0.05 -0.04 0.97 0.97 2b76P1 VAL 12 HG23 -0.13 0.11 0.12 -0.04 0.95 1.01 2b76P1 PHE 13 H -0.01 0.14 0.05 -0.55 8.34 7.97 2b76P1 PHE 13 HA 0.27 0.09 0.29 -0.75 4.62 4.52 2b76P1 PHE 13 HB2 0.14 -0.01 0.10 -0.04 3.15 3.34 2b76P1 PHE 13 HB3 0.27 0.04 0.02 -0.04 3.06 3.35 2b76P1 PHE 13 HD2 -0.20 -0.01 -0.02 -0.04 7.28 7.01 2b76P1 PHE 13 HE2 -0.49 0.01 0.00 -0.04 7.38 6.86 2b76P1 PHE 13 HZ -0.60 0.05 -0.00 -0.04 7.32 6.73 2b76P1 TRP 14 H 0.59 0.17 -0.42 -0.55 7.97 7.76 2b76P1 TRP 14 HA 0.16 0.04 0.40 -0.75 4.62 4.47 2b76P1 TRP 14 HB2 0.23 0.18 0.19 -0.04 3.23 3.80 2b76P1 TRP 14 HB3 0.15 -0.05 0.15 -0.04 3.23 3.43 2b76P1 TRP 14 HD1 0.07 -0.01 0.02 -0.04 7.22 7.25 2b76P1 TRP 14 HE1 0.10 0.02 -0.02 -0.04 10.20 10.26 2b76P1 TRP 14 HE3 0.08 0.02 -0.08 -0.04 7.59 7.57 2b76P1 TRP 14 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 2b76P1 TRP 14 HZ3 0.03 0.02 -0.03 -0.04 7.13 7.12 2b76P1 TRP 14 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 2b76P1 GLY 15 H 0.42 0.20 -0.46 -0.55 8.43 8.05 2b76P1 GLY 15 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 2b76P1 GLY 15 HA3 0.16 0.15 0.28 -0.51 4.01 4.09 2b76P1 LEU 16 H 0.20 0.36 -0.48 -0.55 8.37 7.91 2b76P1 LEU 16 HA -0.02 0.06 0.50 -0.75 4.35 4.14 2b76P1 LEU 16 HB2 0.24 0.11 0.09 -0.04 1.64 2.03 2b76P1 LEU 16 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.51 2b76P1 LEU 16 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 2b76P1 LEU 16 HD13 -0.81 -0.01 -0.03 -0.04 0.93 0.04 2b76P1 LEU 16 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.65 2b76P1 PHE 17 H 0.30 0.40 -0.07 -0.55 8.34 8.42 2b76P1 PHE 17 HA 0.01 -0.09 0.34 -0.75 4.62 4.13 2b76P1 PHE 17 HB2 -0.16 0.06 0.21 -0.04 3.15 3.22 2b76P1 PHE 17 HB3 -0.34 0.43 0.30 -0.04 3.06 3.42 2b76P1 PHE 17 HD2 -0.36 -0.06 0.09 -0.04 7.28 6.91 2b76P1 PHE 17 HE2 -0.09 0.03 0.00 -0.04 7.38 7.29 2b76P1 PHE 17 HZ -0.06 0.02 -0.01 -0.04 7.32 7.22 2b76P1 GLY 18 H -0.24 0.52 -0.16 -0.55 8.43 8.00 2b76P1 GLY 18 HA2 -0.54 -0.02 0.27 -0.51 4.01 3.22 2b76P1 GLY 18 HA3 -0.38 0.06 0.20 -0.51 4.01 3.39 2b76P1 ALA 19 H -0.10 0.31 -0.19 -0.55 8.40 7.87 2b76P1 ALA 19 HA -0.04 -0.05 0.35 -0.75 4.34 3.85 2b76P1 ALA 19 HB3 -0.05 0.01 0.17 -0.04 1.41 1.50 2b76P1 GLY 20 H -0.00 0.59 -0.04 -0.55 8.43 8.43 2b76P1 GLY 20 HA2 0.03 -0.13 0.25 -0.51 4.01 3.65 2b76P1 GLY 20 HA3 0.08 -0.08 0.41 -0.51 4.01 3.91 2b76P1 GLY 21 H -0.12 0.28 0.10 -0.55 8.43 8.13 2b76P1 GLY 21 HA2 -0.07 -0.06 0.25 -0.51 4.01 3.62 2b76P1 GLY 21 HA3 -0.32 -0.01 0.26 -0.51 4.01 3.42 2b76P1 MET 22 H -0.12 0.83 -0.19 -0.55 8.47 8.44 2b76P1 MET 22 HA -0.08 -0.03 0.47 -0.75 4.52 4.13 2b76P1 MET 22 HB2 -0.10 -0.01 0.07 -0.04 2.15 2.07 2b76P1 MET 22 HB3 -0.00 0.07 0.17 -0.04 2.03 2.22 2b76P1 MET 22 HG2 -0.04 -0.04 -0.02 -0.04 2.63 2.49 2b76P1 MET 22 HG3 -0.02 -0.05 -0.14 -0.04 2.56 2.30 2b76P1 MET 22 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.97 2b76P1 TRP 23 H 0.18 0.87 0.30 -0.55 7.97 8.77 2b76P1 TRP 23 HA -0.06 -0.03 0.67 -0.75 4.62 4.44 2b76P1 TRP 23 HB2 -0.07 -0.04 0.12 -0.04 3.23 3.20 2b76P1 TRP 23 HB3 -0.07 0.19 0.16 -0.04 3.23 3.47 2b76P1 TRP 23 HD1 -0.07 0.06 -0.52 -0.04 7.22 6.65 2b76P1 TRP 23 HE1 -0.13 0.05 -0.15 -0.04 10.20 9.92 2b76P1 TRP 23 HE3 -0.07 0.01 0.01 -0.04 7.59 7.50 2b76P1 TRP 23 HZ2 -0.53 0.00 -0.08 -0.04 7.44 6.79 2b76P1 TRP 23 HZ3 -0.08 0.01 0.00 -0.04 7.13 7.02 2b76P1 TRP 23 HH2 -0.49 0.02 0.00 -0.04 7.19 6.68 2b76P1 SER 24 H 0.28 0.61 -0.10 -0.55 8.46 8.70 2b76P1 SER 24 HA 0.21 -0.01 0.40 -0.75 4.49 4.34 2b76P1 SER 24 HB2 0.12 -0.01 0.15 -0.04 3.95 4.16 2b76P1 SER 24 HB3 0.21 -0.04 -0.00 -0.04 3.93 4.05 2b76P1 ALA 25 H -0.07 0.08 -1.30 -0.55 8.40 6.56 2b76P1 ALA 25 HA -0.05 0.12 0.88 -0.75 4.34 4.53 2b76P1 ALA 25 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 2b76P1 ILE 26 H -0.20 0.25 0.27 -0.55 8.25 8.02 2b76P1 ILE 26 HA -0.13 0.12 0.79 -0.75 4.18 4.21 2b76P1 ILE 26 HB -0.25 0.03 0.29 -0.04 1.89 1.92 2b76P1 ILE 26 HG12 -0.09 -0.04 0.06 -0.04 1.49 1.37 2b76P1 ILE 26 HG13 -0.10 -0.03 0.10 -0.04 1.21 1.13 2b76P1 ILE 26 HG23 -0.23 -0.02 -0.11 -0.04 0.93 0.54 2b76P1 ILE 26 HD13 -0.08 0.11 -0.05 -0.04 0.88 0.82 2b76P1 ILE 27 H -0.50 0.43 0.20 -0.55 8.25 7.83 2b76P1 ILE 27 HA -0.26 0.26 1.17 -0.75 4.18 4.59 2b76P1 ILE 27 HB -1.41 0.08 0.08 -0.04 1.89 0.60 2b76P1 ILE 27 HG12 -0.37 0.01 -0.03 -0.04 1.49 1.06 2b76P1 ILE 27 HG13 -0.49 -0.06 -0.46 -0.04 1.21 0.15 2b76P1 ILE 27 HG23 -0.32 -0.01 -0.06 -0.04 0.93 0.49 2b76P1 ILE 27 HD13 -1.04 0.00 -0.01 -0.04 0.88 -0.21 2b76P1 ALA 28 H -0.17 0.17 -0.15 -0.55 8.40 7.70 2b76P1 ALA 28 HA -0.01 0.02 0.37 -0.75 4.34 3.97 2b76P1 ALA 28 HB3 0.02 0.07 0.04 -0.04 1.41 1.50 2b76P1 PRO 29 HA -0.01 0.09 0.47 -0.51 4.44 4.48 2b76P1 PRO 29 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 2b76P1 PRO 29 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 2b76P1 PRO 29 HG2 -0.06 -0.21 -0.01 -0.04 2.03 1.71 2b76P1 PRO 29 HG3 -0.06 0.17 -0.05 -0.04 2.03 2.05 2b76P1 PRO 29 HD2 -0.11 -0.07 -0.74 -0.04 3.68 2.72 2b76P1 PRO 29 HD3 -0.06 0.22 -0.14 -0.04 3.65 3.62 2b76P1 VAL 30 H -0.04 0.24 -0.13 -0.55 8.24 7.76 2b76P1 VAL 30 HA -0.01 0.04 0.34 -0.75 4.13 3.75 2b76P1 VAL 30 HB -0.03 0.04 0.11 -0.04 2.12 2.21 2b76P1 VAL 30 HG13 -0.01 0.07 -0.01 -0.04 0.97 0.97 2b76P1 VAL 30 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 2b76P1 MET 31 H 0.01 0.35 -0.23 -0.55 8.47 8.04 2b76P1 MET 31 HA 0.06 -0.04 0.26 -0.75 4.52 4.05 2b76P1 MET 31 HB2 0.05 0.09 0.08 -0.04 2.15 2.33 2b76P1 MET 31 HB3 0.11 -0.02 -0.07 -0.04 2.03 2.01 2b76P1 MET 31 HG2 0.04 0.34 0.03 -0.04 2.63 3.01 2b76P1 MET 31 HG3 0.17 -0.02 -0.05 -0.04 2.56 2.61 2b76P1 MET 31 HE3 0.35 -0.01 -0.01 -0.04 2.10 2.39 2b76P1 ILE 32 H 0.02 0.53 -0.29 -0.55 8.25 7.97 2b76P1 ILE 32 HA 0.03 -0.02 0.41 -0.75 4.18 3.85 2b76P1 ILE 32 HB 0.02 0.12 0.13 -0.04 1.89 2.11 2b76P1 ILE 32 HG12 0.03 -0.07 0.02 -0.04 1.49 1.43 2b76P1 ILE 32 HG13 0.03 0.21 0.14 -0.04 1.21 1.54 2b76P1 ILE 32 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.83 2b76P1 ILE 32 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.80 2b76P1 LEU 33 H 0.01 0.48 -0.07 -0.55 8.37 8.24 2b76P1 LEU 33 HA 0.01 -0.07 0.32 -0.75 4.35 3.86 2b76P1 LEU 33 HB2 0.00 -0.02 0.15 -0.04 1.64 1.74 2b76P1 LEU 33 HB3 0.01 0.16 0.31 -0.04 1.64 2.08 2b76P1 LEU 33 HG 0.01 -0.02 -0.12 -0.04 1.64 1.48 2b76P1 LEU 33 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2b76P1 LEU 33 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2b76P1 LEU 34 H 0.01 0.63 -0.17 -0.55 8.37 8.30 2b76P1 LEU 34 HA 0.01 -0.05 0.24 -0.75 4.35 3.80 2b76P1 LEU 34 HB2 0.01 0.13 0.16 -0.04 1.64 1.90 2b76P1 LEU 34 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 2b76P1 LEU 34 HG -0.01 0.02 -0.05 -0.04 1.64 1.56 2b76P1 LEU 34 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2b76P1 LEU 34 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 2b76P1 VAL 35 H 0.02 0.25 0.12 -0.55 8.24 8.07 2b76P1 VAL 35 HA 0.01 -0.06 0.31 -0.75 4.13 3.64 2b76P1 VAL 35 HB 0.04 0.04 0.09 -0.04 2.12 2.25 2b76P1 VAL 35 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2b76P1 VAL 35 HG23 0.05 0.00 0.09 -0.04 0.95 1.05 2b76P1 GLY 36 H 0.03 0.40 -0.27 -0.55 8.43 8.04 2b76P1 GLY 36 HA2 0.03 -0.09 0.27 -0.51 4.01 3.70 2b76P1 GLY 36 HA3 0.02 -0.04 0.30 -0.51 4.01 3.78 2b76P1 ILE 37 H 0.03 0.67 0.11 -0.55 8.25 8.51 2b76P1 ILE 37 HA 0.03 0.07 0.81 -0.75 4.18 4.34 2b76P1 ILE 37 HB 0.02 0.10 0.30 -0.04 1.89 2.28 2b76P1 ILE 37 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.42 2b76P1 ILE 37 HG13 0.02 -0.04 -0.20 -0.04 1.21 0.95 2b76P1 ILE 37 HG23 0.02 -0.02 -0.20 -0.04 0.93 0.70 2b76P1 ILE 37 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2b76P1 LEU 38 H 0.04 0.49 0.24 -0.55 8.37 8.59 2b76P1 LEU 38 HA 0.07 -0.04 0.29 -0.75 4.35 3.91 2b76P1 LEU 38 HB2 0.04 -0.00 0.01 -0.04 1.64 1.65 2b76P1 LEU 38 HB3 0.10 -0.02 -0.19 -0.04 1.64 1.49 2b76P1 LEU 38 HG 0.03 -0.02 -0.04 -0.04 1.64 1.57 2b76P1 LEU 38 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2b76P1 LEU 38 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 2b76P1 LEU 39 H 0.05 0.85 -0.23 -0.55 8.37 8.49 2b76P1 LEU 39 HA 0.13 -0.02 0.21 -0.75 4.35 3.91 2b76P1 LEU 39 HB2 -0.03 -0.16 -0.11 -0.04 1.64 1.29 2b76P1 LEU 39 HB3 0.03 0.26 0.11 -0.04 1.64 2.00 2b76P1 LEU 39 HG 0.07 0.07 -0.51 -0.04 1.64 1.22 2b76P1 LEU 39 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 2b76P1 LEU 39 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 2b76P1 PRO 40 HA 0.07 -0.04 0.31 -0.51 4.44 4.28 2b76P1 PRO 40 HB2 0.04 -0.04 0.03 -0.04 2.28 2.27 2b76P1 PRO 40 HB3 0.04 -0.03 0.13 -0.04 2.02 2.12 2b76P1 PRO 40 HG2 0.05 0.05 0.02 -0.04 2.03 2.10 2b76P1 PRO 40 HG3 0.03 0.22 0.03 -0.04 2.03 2.27 2b76P1 PRO 40 HD2 0.05 0.01 -0.60 -0.04 3.68 3.11 2b76P1 PRO 40 HD3 0.04 0.35 0.12 -0.04 3.65 4.12 2b76P1 LEU 41 H 0.07 0.52 -0.44 -0.55 8.37 7.97 2b76P1 LEU 41 HA 0.03 0.03 0.44 -0.75 4.35 4.09 2b76P1 LEU 41 HB2 0.04 0.22 0.04 -0.04 1.64 1.91 2b76P1 LEU 41 HB3 0.02 -0.13 0.17 -0.04 1.64 1.65 2b76P1 LEU 41 HG 0.03 0.10 0.05 -0.04 1.64 1.78 2b76P1 LEU 41 HD13 0.01 -0.03 0.01 -0.04 0.93 0.87 2b76P1 LEU 41 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2b76P1 GLY 42 H 0.14 0.85 -0.32 -0.55 8.43 8.56 2b76P1 GLY 42 HA2 -0.10 0.01 0.41 -0.51 4.01 3.82 2b76P1 GLY 42 HA3 -0.12 -0.02 0.41 -0.51 4.01 3.76 2b76P1 LEU 43 H 0.00 0.18 -0.73 -0.55 8.37 7.27 2b76P1 LEU 43 HA -0.10 0.00 0.26 -0.75 4.35 3.77 2b76P1 LEU 43 HB2 0.03 -0.04 0.15 -0.04 1.64 1.73 2b76P1 LEU 43 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 2b76P1 LEU 43 HG 0.02 0.01 -0.01 -0.04 1.64 1.61 2b76P1 LEU 43 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.87 2b76P1 LEU 43 HD23 -0.03 0.00 0.07 -0.04 0.89 0.89 2b76P1 PHE 44 H -0.52 1.25 0.38 -0.55 8.34 8.90 2b76P1 PHE 44 HA -0.01 0.11 0.79 -0.75 4.62 4.75 2b76P1 PHE 44 HB2 -0.02 -0.08 -0.05 -0.04 3.15 2.97 2b76P1 PHE 44 HB3 -0.01 0.02 -0.34 -0.04 3.06 2.69 2b76P1 PHE 44 HD2 -0.01 0.12 -0.35 -0.04 7.28 7.01 2b76P1 PHE 44 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 2b76P1 PHE 44 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2b76P1 PRO 45 HA -0.00 -0.02 0.46 -0.51 4.44 4.36 2b76P1 PRO 45 HB2 0.10 -0.05 0.05 -0.04 2.28 2.34 2b76P1 PRO 45 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2b76P1 PRO 45 HG2 0.06 0.03 0.07 -0.04 2.03 2.16 2b76P1 PRO 45 HG3 0.04 0.05 0.06 -0.04 2.03 2.13 2b76P1 PRO 45 HD2 0.13 0.14 0.21 -0.04 3.68 4.11 2b76P1 PRO 45 HD3 0.04 0.17 -0.02 -0.04 3.65 3.80 2b76P1 GLY 46 H -0.03 0.10 0.18 -0.55 8.43 8.13 2b76P1 GLY 46 HA2 -0.05 0.08 0.39 -0.51 4.01 3.92 2b76P1 GLY 46 HA3 0.02 -0.07 0.42 -0.51 4.01 3.87 2b76P1 ASP 47 H 0.08 0.05 0.11 -0.55 8.40 8.10 2b76P1 ASP 47 HA 0.20 0.22 0.78 -0.75 4.63 5.08 2b76P1 ASP 47 HB2 0.06 -0.03 0.13 -0.04 2.71 2.83 2b76P1 ASP 47 HB3 0.06 -0.01 0.05 -0.04 2.70 2.75 2b76P1 ALA 48 H 0.26 0.69 -0.10 -0.55 8.40 8.71 2b76P1 ALA 48 HA -0.01 0.02 0.34 -0.75 4.34 3.94 2b76P1 ALA 48 HB3 0.07 0.01 0.00 -0.04 1.41 1.45 2b76P1 LEU 49 H -0.45 0.24 -0.32 -0.55 8.37 7.29 2b76P1 LEU 49 HA -0.31 0.13 0.81 -0.75 4.35 4.22 2b76P1 LEU 49 HB2 -1.96 0.08 0.11 -0.04 1.64 -0.17 2b76P1 LEU 49 HB3 -0.52 -0.02 -0.00 -0.04 1.64 1.05 2b76P1 LEU 49 HG -1.02 -0.01 -0.23 -0.04 1.64 0.33 2b76P1 LEU 49 HD13 -0.31 0.01 -0.17 -0.04 0.93 0.42 2b76P1 LEU 49 HD23 -0.27 0.04 -0.21 -0.04 0.89 0.41 2b76P1 SER 50 H -0.08 0.22 0.04 -0.55 8.46 8.09 2b76P1 SER 50 HA 0.05 0.23 0.73 -0.75 4.49 4.75 2b76P1 SER 50 HB2 0.09 -0.07 0.04 -0.04 3.95 3.97 2b76P1 SER 50 HB3 0.12 0.18 -0.17 -0.04 3.93 4.01 2b76P1 TYR 51 H 0.17 0.23 0.12 -0.55 8.29 8.27 2b76P1 TYR 51 HA 0.01 0.05 0.31 -0.75 4.56 4.18 2b76P1 TYR 51 HB2 0.02 0.07 0.15 -0.04 3.06 3.25 2b76P1 TYR 51 HB3 0.02 -0.06 0.16 -0.04 2.98 3.05 2b76P1 TYR 51 HD2 0.01 -0.03 0.02 -0.04 7.15 7.11 2b76P1 TYR 51 HE2 0.01 0.02 -0.03 -0.04 6.85 6.82 2b76P1 GLU 52 H 0.02 0.08 -0.15 -0.55 8.60 8.00 2b76P1 GLU 52 HA -0.36 0.04 0.33 -0.75 4.29 3.55 2b76P1 GLU 52 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 2b76P1 GLU 52 HB3 -0.04 0.05 0.04 -0.04 1.99 1.99 2b76P1 GLU 52 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 2b76P1 GLU 52 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 2b76P1 ARG 53 H -0.05 0.11 -0.14 -0.55 8.46 7.83 2b76P1 ARG 53 HA -0.05 0.10 0.55 -0.75 4.34 4.19 2b76P1 ARG 53 HB2 -0.04 0.04 0.09 -0.04 1.90 1.94 2b76P1 ARG 53 HB3 -0.07 0.14 -0.04 -0.04 1.80 1.79 2b76P1 ARG 53 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 2b76P1 ARG 53 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.54 2b76P1 ARG 53 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 2b76P1 ARG 53 HD3 -0.04 0.13 0.05 -0.04 3.22 3.32 2b76P1 VAL 54 H -0.04 0.50 -0.01 -0.55 8.24 8.14 2b76P1 VAL 54 HA 0.02 0.07 0.42 -0.75 4.13 3.88 2b76P1 VAL 54 HB 0.04 0.00 0.04 -0.04 2.12 2.16 2b76P1 VAL 54 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 2b76P1 VAL 54 HG23 -0.05 -0.00 -0.07 -0.04 0.95 0.79 2b76P1 LEU 55 H -0.03 0.39 0.02 -0.55 8.37 8.21 2b76P1 LEU 55 HA 0.04 0.01 0.38 -0.75 4.35 4.02 2b76P1 LEU 55 HB2 0.02 -0.03 0.09 -0.04 1.64 1.68 2b76P1 LEU 55 HB3 -0.28 0.14 0.05 -0.04 1.64 1.51 2b76P1 LEU 55 HG -0.04 -0.01 -0.35 -0.04 1.64 1.20 2b76P1 LEU 55 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.95 2b76P1 LEU 55 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.72 2b76P1 ALA 56 H -0.08 0.33 -0.38 -0.55 8.40 7.73 2b76P1 ALA 56 HA -0.03 -0.02 0.34 -0.75 4.34 3.87 2b76P1 ALA 56 HB3 -0.02 0.11 0.11 -0.04 1.41 1.57 2b76P1 PHE 57 H 0.14 0.41 -0.39 -0.55 8.34 7.95 2b76P1 PHE 57 HA -0.03 0.01 0.54 -0.75 4.62 4.38 2b76P1 PHE 57 HB2 -0.07 -0.01 0.12 -0.04 3.15 3.15 2b76P1 PHE 57 HB3 -0.07 0.23 0.29 -0.04 3.06 3.47 2b76P1 PHE 57 HD2 -0.08 0.01 0.01 -0.04 7.28 7.18 2b76P1 PHE 57 HE2 -0.22 -0.01 -0.05 -0.04 7.38 7.05 2b76P1 PHE 57 HZ -0.88 -0.01 0.02 -0.04 7.32 6.40 2b76P1 ALA 58 H 0.10 0.57 0.14 -0.55 8.40 8.66 2b76P1 ALA 58 HA -0.31 0.01 0.25 -0.75 4.34 3.54 2b76P1 ALA 58 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 2b76P1 GLN 59 H -0.05 0.76 -0.29 -0.55 8.47 8.35 2b76P1 GLN 59 HA -0.04 -0.02 0.31 -0.75 4.36 3.85 2b76P1 GLN 59 HB2 -0.02 0.16 -0.03 -0.04 2.15 2.22 2b76P1 GLN 59 HB3 -0.01 -0.08 0.03 -0.04 2.02 1.92 2b76P1 GLN 59 HG2 -0.00 -0.13 0.02 -0.04 2.40 2.24 2b76P1 GLN 59 HG3 -0.01 0.09 0.01 -0.04 2.39 2.43 2b76P1 GLN 59 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2b76P1 GLN 59 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 2b76P1 SER 60 H -0.11 0.79 -0.31 -0.55 8.46 8.27 2b76P1 SER 60 HA 0.02 0.22 1.42 -0.75 4.49 5.40 2b76P1 SER 60 HB2 0.04 -0.11 0.08 -0.04 3.95 3.92 2b76P1 SER 60 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 2b76P1 PHE 61 H 0.10 0.32 0.11 -0.55 8.34 8.32 2b76P1 PHE 61 HA -0.05 0.08 0.46 -0.75 4.62 4.35 2b76P1 PHE 61 HB2 -0.03 0.08 0.10 -0.04 3.15 3.26 2b76P1 PHE 61 HB3 -0.02 -0.16 0.07 -0.04 3.06 2.91 2b76P1 PHE 61 HD2 -0.01 0.01 0.03 -0.04 7.28 7.27 2b76P1 PHE 61 HE2 -0.00 0.02 0.00 -0.04 7.38 7.36 2b76P1 PHE 61 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 2b76P1 ILE 62 H 0.34 0.19 0.20 -0.55 8.25 8.43 2b76P1 ILE 62 HA 0.16 -0.02 0.38 -0.75 4.18 3.95 2b76P1 ILE 62 HB 0.20 -0.01 0.19 -0.04 1.89 2.23 2b76P1 ILE 62 HG12 0.20 -0.01 0.11 -0.04 1.49 1.75 2b76P1 ILE 62 HG13 0.22 -0.03 0.11 -0.04 1.21 1.47 2b76P1 ILE 62 HG23 0.13 0.06 -0.17 -0.04 0.93 0.90 2b76P1 ILE 62 HD13 0.14 0.01 0.03 -0.04 0.88 1.01 2b76P1 GLY 63 H -0.23 0.47 -0.66 -0.55 8.43 7.46 2b76P1 GLY 63 HA2 -0.51 0.08 0.80 -0.51 4.01 3.87 2b76P1 GLY 63 HA3 -1.55 0.14 0.09 -0.51 4.01 2.18 2b76P1 ARG 64 H -0.21 0.64 -0.07 -0.55 8.46 8.27 2b76P1 ARG 64 HA -0.09 0.13 0.62 -0.75 4.34 4.25 2b76P1 ARG 64 HB2 -0.25 -0.08 0.24 -0.04 1.90 1.77 2b76P1 ARG 64 HB3 -0.14 0.01 0.03 -0.04 1.80 1.66 2b76P1 ARG 64 HG2 -0.11 0.24 0.06 -0.04 1.67 1.83 2b76P1 ARG 64 HG3 -0.14 -0.14 -0.27 -0.04 1.67 1.07 2b76P1 ARG 64 HD2 -0.03 -0.05 -0.10 -0.04 3.22 3.00 2b76P1 ARG 64 HD3 -0.08 -0.13 0.08 -0.04 3.22 3.05 2b76P1 VAL 65 H -0.29 0.55 0.14 -0.55 8.24 8.10 2b76P1 VAL 65 HA -0.09 0.04 0.33 -0.75 4.13 3.66 2b76P1 VAL 65 HB -0.25 0.00 0.08 -0.04 2.12 1.92 2b76P1 VAL 65 HG13 -0.70 0.01 -0.07 -0.04 0.97 0.17 2b76P1 VAL 65 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2b76P1 PHE 66 H 0.13 0.07 -1.00 -0.55 8.34 6.98 2b76P1 PHE 66 HA 0.13 0.07 0.56 -0.75 4.62 4.63 2b76P1 PHE 66 HB2 0.19 0.13 0.13 -0.04 3.15 3.56 2b76P1 PHE 66 HB3 0.11 -0.01 0.17 -0.04 3.06 3.28 2b76P1 PHE 66 HD2 0.25 0.06 -0.23 -0.04 7.28 7.32 2b76P1 PHE 66 HE2 0.18 -0.00 -0.05 -0.04 7.38 7.46 2b76P1 PHE 66 HZ 0.13 -0.01 -0.04 -0.04 7.32 7.36 2b76P1 LEU 67 H 0.33 0.55 -0.11 -0.55 8.37 8.59 2b76P1 LEU 67 HA 0.37 -0.02 0.34 -0.75 4.35 4.28 2b76P1 LEU 67 HB2 0.14 0.18 0.19 -0.04 1.64 2.10 2b76P1 LEU 67 HB3 0.16 -0.05 0.02 -0.04 1.64 1.72 2b76P1 LEU 67 HG 0.44 -0.04 0.08 -0.04 1.64 2.09 2b76P1 LEU 67 HD13 0.09 0.04 0.05 -0.04 0.93 1.07 2b76P1 LEU 67 HD23 0.29 -0.02 0.01 -0.04 0.89 1.12 2b76P1 PHE 68 H 0.19 0.52 -0.54 -0.55 8.34 7.95 2b76P1 PHE 68 HA -0.05 0.02 0.40 -0.75 4.62 4.24 2b76P1 PHE 68 HB2 -0.08 0.13 -0.00 -0.04 3.15 3.16 2b76P1 PHE 68 HB3 -0.12 0.04 0.07 -0.04 3.06 3.00 2b76P1 PHE 68 HD2 -0.08 0.01 -0.07 -0.04 7.28 7.09 2b76P1 PHE 68 HE2 -0.05 0.00 0.05 -0.04 7.38 7.34 2b76P1 PHE 68 HZ -0.02 0.02 0.03 -0.04 7.32 7.31 2b76P1 LEU 69 H -0.11 0.39 -0.13 -0.55 8.37 7.98 2b76P1 LEU 69 HA -0.64 -0.10 0.35 -0.75 4.35 3.21 2b76P1 LEU 69 HB2 -0.76 0.17 0.23 -0.04 1.64 1.24 2b76P1 LEU 69 HB3 -1.82 -0.08 0.02 -0.04 1.64 -0.28 2b76P1 LEU 69 HG -0.15 0.37 0.25 -0.04 1.64 2.07 2b76P1 LEU 69 HD13 -0.11 -0.04 0.05 -0.04 0.93 0.79 2b76P1 LEU 69 HD23 -0.30 -0.04 0.05 -0.04 0.89 0.56 2b76P1 MET 70 H -0.33 0.64 -0.08 -0.55 8.47 8.15 2b76P1 MET 70 HA 0.13 -0.05 0.27 -0.75 4.52 4.11 2b76P1 MET 70 HB2 -0.10 -0.00 0.01 -0.04 2.15 2.02 2b76P1 MET 70 HB3 0.09 0.07 0.03 -0.04 2.03 2.18 2b76P1 MET 70 HG2 0.21 -0.02 -0.07 -0.04 2.63 2.71 2b76P1 MET 70 HG3 0.14 0.03 -0.11 -0.04 2.56 2.59 2b76P1 MET 70 HE3 0.38 -0.00 -0.05 -0.04 2.10 2.38 2b76P1 ILE 71 H -0.13 0.48 -0.43 -0.55 8.25 7.62 2b76P1 ILE 71 HA -0.03 0.03 0.45 -0.75 4.18 3.87 2b76P1 ILE 71 HB -0.10 0.14 0.24 -0.04 1.89 2.13 2b76P1 ILE 71 HG12 0.02 -0.07 -0.00 -0.04 1.49 1.39 2b76P1 ILE 71 HG13 0.03 -0.08 -0.07 -0.04 1.21 1.05 2b76P1 ILE 71 HG23 -0.05 -0.04 -0.15 -0.04 0.93 0.66 2b76P1 ILE 71 HD13 0.06 0.12 0.01 -0.04 0.88 1.03 2b76P1 VAL 72 H -0.35 0.58 0.12 -0.55 8.24 8.04 2b76P1 VAL 72 HA -0.07 0.04 0.46 -0.75 4.13 3.81 2b76P1 VAL 72 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 2b76P1 VAL 72 HG13 -0.26 0.01 0.04 -0.04 0.97 0.72 2b76P1 VAL 72 HG23 -0.74 0.10 0.04 -0.04 0.95 0.32 2b76P1 LEU 73 H -0.35 0.35 0.07 -0.55 8.37 7.89 2b76P1 LEU 73 HA -0.03 -0.09 0.39 -0.75 4.35 3.87 2b76P1 LEU 73 HB2 -0.64 0.21 0.06 -0.04 1.64 1.23 2b76P1 LEU 73 HB3 -0.22 -0.06 -0.00 -0.04 1.64 1.31 2b76P1 LEU 73 HG -0.66 0.12 0.15 -0.04 1.64 1.21 2b76P1 LEU 73 HD13 -0.44 -0.01 -0.02 -0.04 0.93 0.42 2b76P1 LEU 73 HD23 -0.22 -0.06 0.01 -0.04 0.89 0.58 2b76P1 PRO 74 HA 0.09 -0.06 0.36 -0.51 4.44 4.31 2b76P1 PRO 74 HB2 0.03 0.10 -0.05 -0.04 2.28 2.33 2b76P1 PRO 74 HB3 0.08 -0.03 0.09 -0.04 2.02 2.12 2b76P1 PRO 74 HG2 0.09 0.26 0.12 -0.04 2.03 2.46 2b76P1 PRO 74 HG3 0.22 -0.13 0.05 -0.04 2.03 2.13 2b76P1 PRO 74 HD2 -0.10 0.30 -0.44 -0.04 3.68 3.40 2b76P1 PRO 74 HD3 -0.19 0.01 0.01 -0.04 3.65 3.44 2b76P1 LEU 75 H -0.00 0.41 -0.71 -0.55 8.37 7.53 2b76P1 LEU 75 HA -0.06 -0.02 0.43 -0.75 4.35 3.95 2b76P1 LEU 75 HB2 -0.06 0.22 0.39 -0.04 1.64 2.15 2b76P1 LEU 75 HB3 -0.29 -0.12 0.01 -0.04 1.64 1.21 2b76P1 LEU 75 HG -0.08 0.19 0.04 -0.04 1.64 1.75 2b76P1 LEU 75 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.63 2b76P1 LEU 75 HD23 -0.11 -0.04 -0.00 -0.04 0.89 0.70 2b76P1 TRP 76 H 0.28 0.49 0.09 -0.55 7.97 8.29 2b76P1 TRP 76 HA -0.04 -0.00 0.47 -0.75 4.62 4.29 2b76P1 TRP 76 HB2 -0.01 0.05 0.11 -0.04 3.23 3.34 2b76P1 TRP 76 HB3 0.05 -0.07 -0.02 -0.04 3.23 3.16 2b76P1 TRP 76 HD1 -0.12 0.07 -0.13 -0.04 7.22 7.00 2b76P1 TRP 76 HE1 -0.07 0.02 0.00 -0.04 10.20 10.11 2b76P1 TRP 76 HE3 0.08 -0.05 -0.01 -0.04 7.59 7.56 2b76P1 TRP 76 HZ2 0.01 0.00 -0.11 -0.04 7.44 7.30 2b76P1 TRP 76 HZ3 0.13 -0.07 -0.01 -0.04 7.13 7.15 2b76P1 TRP 76 HH2 0.06 0.02 -0.03 -0.04 7.19 7.20 2b76P1 CYS 77 H 0.25 0.45 -0.04 -0.55 8.50 8.61 2b76P1 CYS 77 HA 0.50 -0.09 0.40 -0.75 4.58 4.64 2b76P1 CYS 77 HB2 0.18 -0.11 0.25 -0.04 2.97 3.25 2b76P1 CYS 77 HB3 0.15 0.17 0.11 -0.04 2.97 3.36 2b76P1 GLY 78 H 0.09 0.62 -0.31 -0.55 8.43 8.29 2b76P1 GLY 78 HA2 0.09 -0.03 0.42 -0.51 4.01 3.98 2b76P1 GLY 78 HA3 0.04 0.14 0.35 -0.51 4.01 4.02 2b76P1 LEU 79 H -0.07 0.76 0.06 -0.55 8.37 8.57 2b76P1 LEU 79 HA 0.02 0.00 0.44 -0.75 4.35 4.06 2b76P1 LEU 79 HB2 -0.35 0.11 0.13 -0.04 1.64 1.49 2b76P1 LEU 79 HB3 -0.31 -0.14 -0.03 -0.04 1.64 1.13 2b76P1 LEU 79 HG -0.18 0.12 0.07 -0.04 1.64 1.61 2b76P1 LEU 79 HD13 -0.41 0.00 -0.07 -0.04 0.93 0.41 2b76P1 LEU 79 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.65 2b76P1 HIS 80 H 0.04 0.64 -0.23 -0.55 8.41 8.32 2b76P1 HIS 80 HA -0.16 -0.05 0.47 -0.75 4.63 4.13 2b76P1 HIS 80 HB2 -0.00 0.07 0.09 -0.04 3.26 3.38 2b76P1 HIS 80 HB3 -0.32 0.14 0.19 -0.04 3.20 3.16 2b76P1 HIS 80 HD2 0.13 -0.00 -0.29 -0.04 6.97 6.76 2b76P1 HIS 80 HE1 0.45 -0.11 -0.33 -0.04 7.75 7.71 2b76P1 ARG 81 H 0.05 0.52 -0.01 -0.55 8.46 8.46 2b76P1 ARG 81 HA 0.07 -0.06 0.33 -0.75 4.34 3.93 2b76P1 ARG 81 HB2 0.10 0.21 0.23 -0.04 1.90 2.41 2b76P1 ARG 81 HB3 0.08 0.00 -0.09 -0.04 1.80 1.76 2b76P1 ARG 81 HG2 0.11 -0.08 0.06 -0.04 1.67 1.72 2b76P1 ARG 81 HG3 0.27 0.05 0.07 -0.04 1.67 2.01 2b76P1 ARG 81 HD2 0.13 0.03 -0.01 -0.04 3.22 3.33 2b76P1 ARG 81 HD3 0.10 -0.02 -0.02 -0.04 3.22 3.24 2b76P1 MET 82 H 0.05 0.55 -0.21 -0.55 8.47 8.31 2b76P1 MET 82 HA 0.06 0.03 0.37 -0.75 4.52 4.22 2b76P1 MET 82 HB2 0.27 0.04 0.04 -0.04 2.15 2.46 2b76P1 MET 82 HB3 0.28 -0.05 -0.03 -0.04 2.03 2.19 2b76P1 MET 82 HG2 0.07 0.00 0.04 -0.04 2.63 2.70 2b76P1 MET 82 HG3 0.06 -0.02 -0.20 -0.04 2.56 2.37 2b76P1 MET 82 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 2b76P1 HIS 83 H -0.15 0.56 -0.23 -0.55 8.41 8.05 2b76P1 HIS 83 HA -1.56 -0.01 0.44 -0.75 4.63 2.75 2b76P1 HIS 83 HB2 -0.84 0.07 0.21 -0.04 3.26 2.66 2b76P1 HIS 83 HB3 -0.53 0.09 0.34 -0.04 3.20 3.06 2b76P1 HIS 83 HD2 -0.73 0.04 -0.03 -0.04 6.97 6.21 2b76P1 HIS 83 HE1 -0.11 -0.04 -0.02 -0.04 7.75 7.53 2b76P1 HIS 84 H -0.30 0.45 0.09 -0.55 8.41 8.11 2b76P1 HIS 84 HA -0.34 -0.05 0.40 -0.75 4.63 3.89 2b76P1 HIS 84 HB2 -0.04 0.12 0.10 -0.04 3.26 3.40 2b76P1 HIS 84 HB3 -0.04 -0.03 -0.00 -0.04 3.20 3.08 2b76P1 HIS 84 HD2 0.22 0.09 -0.10 -0.04 6.97 7.14 2b76P1 HIS 84 HE1 0.06 -0.03 0.02 -0.04 7.75 7.75 2b76P1 ALA 85 H 0.03 0.69 -0.27 -0.55 8.40 8.30 2b76P1 ALA 85 HA 0.03 -0.09 0.36 -0.75 4.34 3.89 2b76P1 ALA 85 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 2b76P1 MET 86 H -0.09 0.54 -0.71 -0.55 8.47 7.67 2b76P1 MET 86 HA 0.02 0.06 0.63 -0.75 4.52 4.49 2b76P1 MET 86 HB2 -0.15 0.21 0.24 -0.04 2.15 2.41 2b76P1 MET 86 HB3 -0.01 -0.08 0.06 -0.04 2.03 1.96 2b76P1 MET 86 HG2 -0.05 0.45 0.12 -0.04 2.63 3.11 2b76P1 MET 86 HG3 -0.03 -0.16 0.05 -0.04 2.56 2.39 2b76P1 MET 86 HE3 0.18 -0.02 -0.04 -0.04 2.10 2.18 2b76P1 HIS 87 H 0.02 0.46 0.18 -0.55 8.41 8.53 2b76P1 HIS 87 HA -0.03 0.05 0.50 -0.75 4.63 4.39 2b76P1 HIS 87 HB2 -0.10 -0.04 0.25 -0.04 3.26 3.33 2b76P1 HIS 87 HB3 -0.03 0.01 0.27 -0.04 3.20 3.42 2b76P1 HIS 87 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.92 2b76P1 HIS 87 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 2b76P1 ASP 88 H 0.07 0.32 0.02 -0.55 8.40 8.26 2b76P1 ASP 88 HA -0.06 0.02 0.32 -0.75 4.63 4.16 2b76P1 ASP 88 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2b76P1 ASP 88 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 2b76P1 LEU 89 H 0.07 0.16 -1.24 -0.55 8.37 6.82 2b76P1 LEU 89 HA 0.04 0.15 0.87 -0.75 4.35 4.65 2b76P1 LEU 89 HB2 0.04 0.16 0.07 -0.04 1.64 1.87 2b76P1 LEU 89 HB3 0.05 -0.06 0.04 -0.04 1.64 1.63 2b76P1 LEU 89 HG 0.03 -0.02 -0.01 -0.04 1.64 1.61 2b76P1 LEU 89 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2b76P1 LEU 89 HD23 0.03 -0.03 0.03 -0.04 0.89 0.88 2b76P1 LYS 90 H 0.12 0.96 0.09 -0.55 8.42 9.04 2b76P1 LYS 90 HA 0.16 -0.01 0.40 -0.75 4.32 4.11 2b76P1 LYS 90 HB2 0.06 0.15 -0.06 -0.04 1.87 1.99 2b76P1 LYS 90 HB3 0.08 -0.09 0.26 -0.04 1.79 2.00 2b76P1 LYS 90 HG2 0.13 -0.00 0.05 -0.04 1.46 1.59 2b76P1 LYS 90 HG3 0.07 0.02 -0.11 -0.04 1.46 1.39 2b76P1 LYS 90 HD2 0.08 -0.04 0.01 -0.04 1.69 1.70 2b76P1 LYS 90 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2b76P1 LYS 90 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 2b76P1 LYS 90 HE3 0.04 0.01 0.07 -0.04 2.99 3.07 2b76P1 ILE 91 H 0.10 0.60 0.06 -0.55 8.25 8.46 2b76P1 ILE 91 HA 0.09 0.09 0.74 -0.75 4.18 4.36 2b76P1 ILE 91 HB 0.06 0.13 0.16 -0.04 1.89 2.20 2b76P1 ILE 91 HG12 0.05 0.14 -0.16 -0.04 1.49 1.48 2b76P1 ILE 91 HG13 0.05 -0.02 -0.00 -0.04 1.21 1.20 2b76P1 ILE 91 HG23 0.08 -0.04 -0.21 -0.04 0.93 0.72 2b76P1 ILE 91 HD13 0.04 -0.02 0.03 -0.04 0.88 0.89 2b76P1 HIS 92 H 0.17 0.17 0.10 -0.55 8.41 8.31 2b76P1 HIS 92 HA -0.00 0.15 0.85 -0.75 4.63 4.87 2b76P1 HIS 92 HB2 0.01 0.01 0.16 -0.04 3.26 3.40 2b76P1 HIS 92 HB3 0.01 -0.03 -0.05 -0.04 3.20 3.09 2b76P1 HIS 92 HD2 0.00 0.01 -0.52 -0.04 6.97 6.42 2b76P1 HIS 92 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 2b76P1 VAL 93 H 0.02 0.19 0.14 -0.55 8.24 8.04 2b76P1 VAL 93 HA 0.09 0.39 1.37 -0.75 4.13 5.23 2b76P1 VAL 93 HB 0.11 0.01 -0.08 -0.04 2.12 2.13 2b76P1 VAL 93 HG13 0.20 0.00 -0.14 -0.04 0.97 0.99 2b76P1 VAL 93 HG23 0.12 0.02 -0.03 -0.04 0.95 1.02 2b76P1 PRO 94 HA 0.06 0.00 0.48 -0.51 4.44 4.47 2b76P1 PRO 94 HB2 0.05 0.03 0.03 -0.04 2.28 2.34 2b76P1 PRO 94 HB3 0.04 0.04 0.10 -0.04 2.02 2.15 2b76P1 PRO 94 HG2 0.05 0.05 0.11 -0.04 2.03 2.20 2b76P1 PRO 94 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 2b76P1 PRO 94 HD2 0.07 0.20 0.33 -0.04 3.68 4.24 2b76P1 PRO 94 HD3 0.07 0.19 0.01 -0.04 3.65 3.87 2b76P1 ALA 95 H 0.08 0.18 0.19 -0.55 8.40 8.30 2b76P1 ALA 95 HA 0.22 0.03 0.36 -0.75 4.34 4.21 2b76P1 ALA 95 HB3 0.19 0.04 0.02 -0.04 1.41 1.62 2b76P1 GLY 96 H 0.12 0.27 -0.59 -0.55 8.43 7.69 2b76P1 GLY 96 HA2 0.19 0.09 0.28 -0.51 4.01 4.06 2b76P1 GLY 96 HA3 0.12 0.06 0.26 -0.51 4.01 3.95 2b76P1 LYS 97 H 0.05 0.09 -0.17 -0.55 8.42 7.83 2b76P1 LYS 97 HA -0.10 -0.00 0.32 -0.75 4.32 3.78 2b76P1 LYS 97 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 2b76P1 LYS 97 HB3 -0.26 0.05 -0.05 -0.04 1.79 1.50 2b76P1 LYS 97 HG2 -0.14 -0.01 0.07 -0.04 1.46 1.34 2b76P1 LYS 97 HG3 0.07 0.00 0.04 -0.04 1.46 1.53 2b76P1 LYS 97 HD2 -0.11 0.03 -0.01 -0.04 1.69 1.56 2b76P1 LYS 97 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.62 2b76P1 LYS 97 HE2 0.09 0.01 0.01 -0.04 2.99 3.06 2b76P1 LYS 97 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2b76P1 TRP 98 H 0.27 0.45 -0.28 -0.55 7.97 7.86 2b76P1 TRP 98 HA 0.08 0.03 0.51 -0.75 4.62 4.48 2b76P1 TRP 98 HB2 0.03 0.08 0.19 -0.04 3.23 3.48 2b76P1 TRP 98 HB3 0.02 -0.01 0.03 -0.04 3.23 3.23 2b76P1 TRP 98 HD1 0.03 -0.07 0.05 -0.04 7.22 7.19 2b76P1 TRP 98 HE1 0.02 -0.01 -0.01 -0.04 10.20 10.16 2b76P1 TRP 98 HE3 0.04 0.01 -0.00 -0.04 7.59 7.60 2b76P1 TRP 98 HZ2 0.02 0.00 -0.02 -0.04 7.44 7.40 2b76P1 TRP 98 HZ3 0.05 0.02 -0.02 -0.04 7.13 7.13 2b76P1 TRP 98 HH2 0.03 0.01 -0.02 -0.04 7.19 7.18 2b76P1 VAL 99 H 0.23 0.36 0.01 -0.55 8.24 8.30 2b76P1 VAL 99 HA 0.01 -0.02 0.33 -0.75 4.13 3.69 2b76P1 VAL 99 HB 0.23 -0.09 0.19 -0.04 2.12 2.41 2b76P1 VAL 99 HG13 -0.15 -0.01 -0.02 -0.04 0.97 0.76 2b76P1 VAL 99 HG23 0.15 0.02 -0.10 -0.04 0.95 0.97 2b76P1 PHE 100 H 0.35 0.37 -0.04 -0.55 8.34 8.46 2b76P1 PHE 100 HA -0.29 0.03 0.43 -0.75 4.62 4.03 2b76P1 PHE 100 HB2 -0.70 -0.03 0.11 -0.04 3.15 2.49 2b76P1 PHE 100 HB3 -0.74 0.03 0.01 -0.04 3.06 2.32 2b76P1 PHE 100 HD2 -0.23 0.11 0.08 -0.04 7.28 7.20 2b76P1 PHE 100 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.18 2b76P1 PHE 100 HZ -0.01 0.04 -0.07 -0.04 7.32 7.23 2b76P1 TYR 101 H -0.08 0.25 0.07 -0.55 8.29 7.99 2b76P1 TYR 101 HA -0.52 -0.02 0.30 -0.75 4.56 3.57 2b76P1 TYR 101 HB2 -0.24 0.13 0.09 -0.04 3.06 3.00 2b76P1 TYR 101 HB3 -0.14 -0.05 0.10 -0.04 2.98 2.85 2b76P1 TYR 101 HD2 -0.55 0.22 0.15 -0.04 7.15 6.92 2b76P1 TYR 101 HE2 -0.79 -0.03 0.01 -0.04 6.85 6.00 2b76P1 GLY 102 H -0.01 0.63 -0.43 -0.55 8.43 8.08 2b76P1 GLY 102 HA2 0.06 -0.05 0.51 -0.51 4.01 4.02 2b76P1 GLY 102 HA3 0.09 0.11 0.35 -0.51 4.01 4.05 2b76P1 LEU 103 H -0.14 0.85 0.22 -0.55 8.37 8.76 2b76P1 LEU 103 HA -0.12 -0.09 0.40 -0.75 4.35 3.78 2b76P1 LEU 103 HB2 -0.23 0.10 0.21 -0.04 1.64 1.67 2b76P1 LEU 103 HB3 -0.32 0.06 0.15 -0.04 1.64 1.49 2b76P1 LEU 103 HG -0.16 -0.12 0.13 -0.04 1.64 1.45 2b76P1 LEU 103 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 2b76P1 LEU 103 HD23 -0.23 -0.00 -0.14 -0.04 0.89 0.47 2b76P1 ALA 104 H -0.43 0.77 -0.19 -0.55 8.40 8.00 2b76P1 ALA 104 HA -0.59 -0.01 0.38 -0.75 4.34 3.37 2b76P1 ALA 104 HB3 -1.41 -0.01 0.01 -0.04 1.41 -0.04 2b76P1 ALA 105 H -0.19 0.69 -0.15 -0.55 8.40 8.21 2b76P1 ALA 105 HA 0.37 0.08 0.73 -0.75 4.34 4.77 2b76P1 ALA 105 HB3 0.30 -0.00 0.11 -0.04 1.41 1.78 2b76P1 ILE 106 H -0.04 0.55 0.00 -0.55 8.25 8.21 2b76P1 ILE 106 HA 0.03 0.01 0.40 -0.75 4.18 3.87 2b76P1 ILE 106 HB -0.06 0.16 0.25 -0.04 1.89 2.19 2b76P1 ILE 106 HG12 0.02 -0.04 0.03 -0.04 1.49 1.45 2b76P1 ILE 106 HG13 0.00 0.15 0.00 -0.04 1.21 1.32 2b76P1 ILE 106 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.72 2b76P1 ILE 106 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.78 2b76P1 LEU 107 H -0.09 0.54 -0.01 -0.55 8.37 8.26 2b76P1 LEU 107 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 2b76P1 LEU 107 HB2 -0.15 0.12 0.02 -0.04 1.64 1.59 2b76P1 LEU 107 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 2b76P1 LEU 107 HG -0.13 0.15 0.12 -0.04 1.64 1.74 2b76P1 LEU 107 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.65 2b76P1 LEU 107 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 2b76P1 THR 108 H 0.03 0.22 -0.75 -0.55 8.28 7.22 2b76P1 THR 108 HA 0.09 -0.03 0.35 -0.75 4.39 4.05 2b76P1 THR 108 HB 0.30 0.19 0.20 -0.04 4.32 4.97 2b76P1 THR 108 HG23 0.23 -0.04 0.02 -0.04 1.22 1.39 2b76P1 VAL 109 H 0.09 0.56 -0.24 -0.55 8.24 8.10 2b76P1 VAL 109 HA 0.11 0.02 0.46 -0.75 4.13 3.98 2b76P1 VAL 109 HB 0.05 -0.04 0.17 -0.04 2.12 2.27 2b76P1 VAL 109 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 2b76P1 VAL 109 HG23 0.09 0.07 0.13 -0.04 0.95 1.19 2b76P1 VAL 110 H 0.04 0.52 0.11 -0.55 8.24 8.36 2b76P1 VAL 110 HA 0.03 -0.02 0.36 -0.75 4.13 3.75 2b76P1 VAL 110 HB 0.02 0.07 0.15 -0.04 2.12 2.31 2b76P1 VAL 110 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 2b76P1 VAL 110 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 2b76P1 THR 111 H 0.07 0.57 -0.32 -0.55 8.28 8.06 2b76P1 THR 111 HA 0.08 0.01 0.49 -0.75 4.39 4.21 2b76P1 THR 111 HB 0.11 0.06 0.12 -0.04 4.32 4.56 2b76P1 THR 111 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.22 2b76P1 LEU 112 H 0.31 0.47 -0.05 -0.55 8.37 8.56 2b76P1 LEU 112 HA -0.00 -0.09 0.32 -0.75 4.35 3.82 2b76P1 LEU 112 HB2 -0.07 -0.09 0.16 -0.04 1.64 1.59 2b76P1 LEU 112 HB3 0.17 0.20 0.25 -0.04 1.64 2.22 2b76P1 LEU 112 HG -0.06 0.01 -0.11 -0.04 1.64 1.43 2b76P1 LEU 112 HD13 -0.24 -0.03 0.05 -0.04 0.93 0.67 2b76P1 LEU 112 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 2b76P1 ILE 113 H 0.06 0.33 -0.93 -0.55 8.25 7.15 2b76P1 ILE 113 HA 0.00 0.02 0.57 -0.75 4.18 4.02 2b76P1 ILE 113 HB 0.02 -0.10 0.28 -0.04 1.89 2.06 2b76P1 ILE 113 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.36 2b76P1 ILE 113 HG13 0.03 0.14 -0.15 -0.04 1.21 1.19 2b76P1 ILE 113 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2b76P1 ILE 113 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2b76P1 GLY 114 H 0.03 0.24 0.15 -0.55 8.43 8.30 2b76P1 GLY 114 HA2 0.02 -0.02 0.35 -0.51 4.01 3.84 2b76P1 GLY 114 HA3 0.03 0.04 0.36 -0.51 4.01 3.93 2b76P1 VAL 115 H 0.04 0.36 -0.21 -0.55 8.24 7.88 2b76P1 VAL 115 HA -0.01 -0.01 0.29 -0.75 4.13 3.65 2b76P1 VAL 115 HB -0.10 -0.02 -0.10 -0.04 2.12 1.86 2b76P1 VAL 115 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 2b76P1 VAL 115 HG23 0.11 -0.01 -0.11 -0.04 0.95 0.89 2b76P1 VAL 116 H -0.06 0.53 0.01 -0.55 8.24 8.18 2b76P1 VAL 116 HA -0.06 0.01 0.63 -0.75 4.13 3.95 2b76P1 VAL 116 HB -0.04 -0.05 -0.00 -0.04 2.12 1.98 2b76P1 VAL 116 HG13 -0.09 -0.04 0.07 -0.04 0.97 0.87 2b76P1 VAL 116 HG23 -0.06 0.03 0.21 -0.04 0.95 1.09 2b76P1 THR 117 H -0.01 0.45 -0.25 -0.55 8.28 7.92 2b76P1 THR 117 HA -0.01 0.02 0.38 -0.75 4.39 4.03 2b76P1 THR 117 HB 0.00 -0.09 0.03 -0.04 4.32 4.22 2b76P1 THR 117 HG23 0.00 0.04 -0.27 -0.04 1.22 0.95 2b76P1 ILE 118 H -0.01 0.34 -0.49 -0.55 8.25 7.55 2b76P1 ILE 118 HA -0.00 0.08 0.08 -0.75 4.18 3.58 2b76P1 ILE 118 HB 0.01 0.42 0.69 -0.04 1.89 2.97 2b76P1 ILE 118 HG12 0.02 -0.06 0.02 -0.04 1.49 1.44 2b76P1 ILE 118 HG13 0.01 0.01 0.06 -0.04 1.21 1.25 2b76P1 ILE 118 HG23 0.02 -0.06 -0.23 -0.04 0.93 0.62 2b76P1 ILE 118 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86