============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 4 1.000 9.923 34.710 12.096 -99.200 -91.000 PHE 9 1.000 -3.587 26.383 14.108 -99.200 -91.000 TYR 12 0.840 -11.570 19.420 10.303 -99.200 -91.000 PHE 27 1.000 -14.884 29.795 10.247 -99.200 -91.000 TYR 52 0.840 -11.782 35.063 11.435 -99.200 -91.000 TRP 55 1.040 -8.957 23.966 7.749 -99.200 -91.000 TRP6 55 1.020 -8.521 23.398 10.009 -99.200 -91.000 PHE 59 1.000 -0.893 31.627 12.761 -99.200 -91.000 HIS 62 0.900 8.212 39.821 15.614 -99.200 -91.000 TYR 64 0.840 6.403 41.127 20.859 -99.200 -91.000 PHE 104 1.000 2.374 20.796 19.418 -99.200 -91.000 TRP 105 1.040 -2.442 14.527 15.682 -99.200 -91.000 TRP6 105 1.020 -4.246 15.209 14.304 -99.200 -91.000 TYR 120 0.840 13.481 30.085 18.228 -99.200 -91.000 PHE 121 1.000 12.314 29.787 10.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdyA1 MET 1 HA 0.05 -0.02 0.22 -0.75 4.52 4.00 1bdyA1 ALA 2 H 0.09 -0.05 0.14 -0.55 8.40 8.03 1bdyA1 ALA 2 HA 0.08 0.30 0.97 -0.75 4.34 4.94 1bdyA1 ALA 2 HB3 0.23 0.01 0.06 -0.04 1.41 1.67 1bdyA1 PRO 3 HA -0.22 0.23 0.91 -0.51 4.44 4.85 1bdyA1 PRO 3 HB2 0.03 0.02 0.06 -0.04 2.28 2.35 1bdyA1 PRO 3 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1bdyA1 PRO 3 HG2 0.04 0.00 0.22 -0.04 2.03 2.25 1bdyA1 PRO 3 HG3 0.08 0.03 0.11 -0.04 2.03 2.21 1bdyA1 PRO 3 HD2 0.09 0.09 0.31 -0.04 3.68 4.12 1bdyA1 PRO 3 HD3 0.05 0.22 0.23 -0.04 3.65 4.11 1bdyA1 PHE 4 H -0.52 0.62 0.37 -0.55 8.34 8.26 1bdyA1 PHE 4 HA -0.20 0.12 0.83 -0.75 4.62 4.61 1bdyA1 PHE 4 HB2 -0.30 -0.04 -0.15 -0.04 3.15 2.62 1bdyA1 PHE 4 HB3 -0.66 0.00 -0.28 -0.04 3.06 2.08 1bdyA1 PHE 4 HD2 -0.17 0.06 -0.34 -0.04 7.28 6.78 1bdyA1 PHE 4 HE2 -0.08 0.00 -0.24 -0.04 7.38 7.02 1bdyA1 PHE 4 HZ -0.31 0.03 -0.16 -0.04 7.32 6.84 1bdyA1 LEU 5 H 0.14 0.62 0.32 -0.55 8.37 8.90 1bdyA1 LEU 5 HA -0.01 0.36 1.04 -0.75 4.35 4.98 1bdyA1 LEU 5 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1bdyA1 LEU 5 HB3 -0.03 0.00 -0.04 -0.04 1.64 1.52 1bdyA1 LEU 5 HG 0.06 -0.03 -0.20 -0.04 1.64 1.43 1bdyA1 LEU 5 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 1bdyA1 LEU 5 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 1bdyA1 ARG 6 H 0.01 0.65 0.35 -0.55 8.46 8.92 1bdyA1 ARG 6 HA -0.04 0.23 0.97 -0.75 4.34 4.74 1bdyA1 ARG 6 HB2 0.32 -0.03 -0.04 -0.04 1.90 2.11 1bdyA1 ARG 6 HB3 0.15 0.00 0.16 -0.04 1.80 2.07 1bdyA1 ARG 6 HG2 -0.00 0.00 -0.21 -0.04 1.67 1.41 1bdyA1 ARG 6 HG3 -0.03 0.01 -0.09 -0.04 1.67 1.52 1bdyA1 ARG 6 HD2 0.22 0.01 -0.08 -0.04 3.22 3.33 1bdyA1 ARG 6 HD3 0.05 -0.00 -0.11 -0.04 3.22 3.12 1bdyA1 ILE 7 H -0.55 0.70 0.36 -0.55 8.25 8.20 1bdyA1 ILE 7 HA -0.36 0.45 1.23 -0.75 4.18 4.73 1bdyA1 ILE 7 HB -1.40 -0.01 0.00 -0.04 1.89 0.44 1bdyA1 ILE 7 HG12 -0.24 0.00 -0.15 -0.04 1.49 1.06 1bdyA1 ILE 7 HG13 -0.28 -0.13 -0.65 -0.04 1.21 0.11 1bdyA1 ILE 7 HG23 -0.62 -0.01 -0.19 -0.04 0.93 0.07 1bdyA1 ILE 7 HD13 -0.16 -0.00 -0.17 -0.04 0.88 0.51 1bdyA1 SER 8 H -0.42 0.54 0.37 -0.55 8.46 8.41 1bdyA1 SER 8 HA -0.23 0.23 0.60 -0.75 4.49 4.34 1bdyA1 SER 8 HB2 -0.03 0.08 -0.30 -0.04 3.95 3.66 1bdyA1 SER 8 HB3 -0.11 -0.03 -0.39 -0.04 3.93 3.36 1bdyA1 PHE 9 H 0.05 0.32 0.09 -0.55 8.34 8.25 1bdyA1 PHE 9 HA 0.04 0.28 0.99 -0.75 4.62 5.17 1bdyA1 PHE 9 HB2 0.00 0.02 0.14 -0.04 3.15 3.26 1bdyA1 PHE 9 HB3 0.29 0.01 0.01 -0.04 3.06 3.34 1bdyA1 PHE 9 HD2 0.01 0.06 -0.14 -0.04 7.28 7.17 1bdyA1 PHE 9 HE2 0.10 0.01 -0.17 -0.04 7.38 7.28 1bdyA1 PHE 9 HZ 0.15 -0.02 -0.17 -0.04 7.32 7.24 1bdyA1 ASN 10 H 0.06 0.55 0.20 -0.55 8.53 8.79 1bdyA1 ASN 10 HD21 -0.01 0.08 -0.17 -0.04 7.03 6.89 1bdyA1 ASN 10 HD22 0.08 -0.10 -0.43 -0.04 7.74 7.24 1bdyA1 ASN 10 HA 0.20 0.08 0.64 -0.75 4.76 4.93 1bdyA1 ASN 10 HB2 -0.09 0.02 0.00 -0.04 2.88 2.77 1bdyA1 ASN 10 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 1bdyA1 SER 11 H 0.17 0.22 0.06 -0.55 8.46 8.37 1bdyA1 SER 11 HA -0.12 0.14 0.52 -0.75 4.49 4.28 1bdyA1 SER 11 HB2 -0.04 0.18 -0.34 -0.04 3.95 3.71 1bdyA1 SER 11 HB3 -0.13 -0.08 -0.14 -0.04 3.93 3.54 1bdyA1 TYR 12 H -0.23 0.31 0.21 -0.55 8.29 8.03 1bdyA1 TYR 12 HA 0.25 0.22 0.91 -0.75 4.56 5.19 1bdyA1 TYR 12 HB2 0.07 0.02 0.04 -0.04 3.06 3.15 1bdyA1 TYR 12 HB3 -0.18 -0.00 -0.18 -0.04 2.98 2.57 1bdyA1 TYR 12 HD2 -0.81 -0.05 -0.20 -0.04 7.15 6.05 1bdyA1 TYR 12 HE2 -0.35 0.01 -0.04 -0.04 6.85 6.43 1bdyA1 GLU 13 H 0.30 0.61 0.27 -0.55 8.60 9.24 1bdyA1 GLU 13 HA -0.08 0.12 0.75 -0.75 4.29 4.33 1bdyA1 GLU 13 HB2 -0.14 0.00 -0.19 -0.04 2.09 1.73 1bdyA1 GLU 13 HB3 -0.10 -0.05 0.05 -0.04 1.99 1.84 1bdyA1 GLU 13 HG2 -0.10 0.14 -0.08 -0.04 2.34 2.26 1bdyA1 GLU 13 HG3 -0.13 0.02 0.08 -0.04 2.34 2.27 1bdyA1 LEU 14 H 0.03 0.18 0.11 -0.55 8.37 8.15 1bdyA1 LEU 14 HA 0.10 -0.01 0.76 -0.75 4.35 4.45 1bdyA1 LEU 14 HB2 0.05 0.07 0.05 -0.04 1.64 1.77 1bdyA1 LEU 14 HB3 0.06 0.05 0.08 -0.04 1.64 1.80 1bdyA1 LEU 14 HG 0.27 -0.06 -0.04 -0.04 1.64 1.77 1bdyA1 LEU 14 HD13 0.12 0.03 -0.05 -0.04 0.93 0.98 1bdyA1 LEU 14 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1bdyA1 GLY 15 H 0.04 0.04 0.03 -0.55 8.43 7.99 1bdyA1 GLY 15 HA2 -0.00 0.12 0.54 -0.51 4.01 4.16 1bdyA1 GLY 15 HA3 0.01 0.09 0.30 -0.51 4.01 3.91 1bdyA1 SER 16 H -0.01 0.16 0.16 -0.55 8.46 8.22 1bdyA1 SER 16 HA -0.01 0.11 0.25 -0.75 4.49 4.09 1bdyA1 SER 16 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1bdyA1 SER 16 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 1bdyA1 LEU 17 H 0.00 0.03 -0.71 -0.55 8.37 7.15 1bdyA1 LEU 17 HA 0.00 0.21 0.83 -0.75 4.35 4.64 1bdyA1 GLN 18 H 0.01 0.56 -0.03 -0.55 8.47 8.47 1bdyA1 GLN 18 HE21 0.01 0.09 -0.01 -0.04 6.97 7.02 1bdyA1 GLN 18 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.59 1bdyA1 GLN 18 HA 0.01 0.17 1.05 -0.75 4.36 4.84 1bdyA1 GLN 18 HB2 0.03 -0.03 0.12 -0.04 2.15 2.22 1bdyA1 GLN 18 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 1bdyA1 GLN 18 HG2 0.01 0.10 -0.29 -0.04 2.40 2.18 1bdyA1 GLN 18 HG3 0.02 -0.09 -0.10 -0.04 2.39 2.17 1bdyA1 ALA 19 H 0.02 0.21 0.13 -0.55 8.40 8.21 1bdyA1 ALA 19 HA 0.02 0.21 0.65 -0.75 4.34 4.47 1bdyA1 ALA 19 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1bdyA1 GLU 20 H 0.02 0.21 0.05 -0.55 8.60 8.34 1bdyA1 GLU 20 HA 0.02 0.05 0.33 -0.75 4.29 3.93 1bdyA1 ASP 21 H 0.03 0.20 0.01 -0.55 8.40 8.10 1bdyA1 ASP 21 HA 0.04 0.02 0.33 -0.75 4.63 4.27 1bdyA1 ASP 22 H 0.03 -0.01 -0.18 -0.55 8.40 7.70 1bdyA1 ASP 22 HA 0.02 0.11 0.26 -0.75 4.63 4.26 1bdyA1 ALA 23 H 0.03 -0.00 0.03 -0.55 8.40 7.91 1bdyA1 ALA 23 HA 0.03 0.25 0.79 -0.75 4.34 4.66 1bdyA1 ALA 23 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1bdyA1 SER 24 H 0.04 -0.03 -0.20 -0.55 8.46 7.72 1bdyA1 SER 24 HA 0.06 0.17 0.95 -0.75 4.49 4.91 1bdyA1 SER 24 HB2 0.08 0.14 0.03 -0.04 3.95 4.15 1bdyA1 SER 24 HB3 0.05 -0.06 -0.02 -0.04 3.93 3.86 1bdyA1 GLN 25 H 0.10 0.15 0.11 -0.55 8.47 8.28 1bdyA1 GLN 25 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1bdyA1 GLN 25 HE22 0.06 0.03 -0.05 -0.04 7.69 7.69 1bdyA1 GLN 25 HA 0.11 0.18 0.82 -0.75 4.36 4.72 1bdyA1 GLN 25 HB2 0.17 -0.04 0.07 -0.04 2.15 2.31 1bdyA1 GLN 25 HB3 0.16 0.05 0.05 -0.04 2.02 2.24 1bdyA1 GLN 25 HG2 0.10 0.03 -0.05 -0.04 2.40 2.44 1bdyA1 GLN 25 HG3 0.09 -0.04 -0.24 -0.04 2.39 2.16 1bdyA1 PRO 26 HA 0.14 0.20 0.54 -0.51 4.44 4.82 1bdyA1 PRO 26 HB2 -0.12 -0.05 -0.04 -0.04 2.28 2.04 1bdyA1 PRO 26 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1bdyA1 PRO 26 HG2 -0.88 -0.02 0.04 -0.04 2.03 1.13 1bdyA1 PRO 26 HG3 -0.19 -0.02 0.01 -0.04 2.03 1.79 1bdyA1 PRO 26 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 1bdyA1 PRO 26 HD3 0.05 0.15 0.12 -0.04 3.65 3.92 1bdyA1 PHE 27 H -0.10 0.39 0.24 -0.55 8.34 8.31 1bdyA1 PHE 27 HA 0.05 0.18 0.82 -0.75 4.62 4.92 1bdyA1 PHE 27 HB2 -0.10 0.02 0.05 -0.04 3.15 3.08 1bdyA1 PHE 27 HB3 0.04 0.08 -0.08 -0.04 3.06 3.06 1bdyA1 PHE 27 HD2 0.06 0.15 -0.18 -0.04 7.28 7.27 1bdyA1 PHE 27 HE2 -0.01 -0.02 -0.29 -0.04 7.38 7.01 1bdyA1 PHE 27 HZ -0.04 -0.13 -0.35 -0.04 7.32 6.77 1bdyA1 CYS 28 H -0.35 0.25 0.11 -0.55 8.50 7.97 1bdyA1 CYS 28 HA -0.33 0.19 1.02 -0.75 4.58 4.70 1bdyA1 CYS 28 HB2 -0.51 0.12 0.06 -0.04 2.97 2.60 1bdyA1 CYS 28 HB3 -0.44 0.01 -0.16 -0.04 2.97 2.34 1bdyA1 ALA 29 H -0.25 0.71 0.41 -0.55 8.40 8.73 1bdyA1 ALA 29 HA -0.38 0.30 0.98 -0.75 4.34 4.48 1bdyA1 ALA 29 HB3 -0.13 -0.03 0.07 -0.04 1.41 1.27 1bdyA1 VAL 30 H -0.40 0.79 0.35 -0.55 8.24 8.44 1bdyA1 VAL 30 HA -0.14 0.27 1.14 -0.75 4.13 4.65 1bdyA1 VAL 30 HB -0.39 -0.03 0.11 -0.04 2.12 1.78 1bdyA1 VAL 30 HG13 -0.12 -0.02 -0.21 -0.04 0.97 0.58 1bdyA1 VAL 30 HG23 -0.13 0.00 -0.22 -0.04 0.95 0.56 1bdyA1 LYS 31 H -0.07 0.72 0.29 -0.55 8.42 8.81 1bdyA1 LYS 31 HA -0.09 0.18 1.03 -0.75 4.32 4.69 1bdyA1 LYS 31 HB2 -0.04 -0.02 0.16 -0.04 1.87 1.93 1bdyA1 LYS 31 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.73 1bdyA1 LYS 31 HG2 -0.07 0.04 -0.05 -0.04 1.46 1.34 1bdyA1 LYS 31 HG3 -0.13 -0.07 -0.43 -0.04 1.46 0.79 1bdyA1 LYS 31 HD2 -0.06 0.01 -0.12 -0.04 1.69 1.48 1bdyA1 LYS 31 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.54 1bdyA1 LYS 31 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1bdyA1 LYS 31 HE3 -0.07 -0.02 -0.11 -0.04 2.99 2.75 1bdyA1 MET 32 H -0.03 0.25 0.13 -0.55 8.47 8.28 1bdyA1 MET 32 HA 0.05 0.17 0.90 -0.75 4.52 4.89 1bdyA1 MET 32 HB2 0.03 -0.04 0.17 -0.04 2.15 2.27 1bdyA1 MET 32 HB3 0.08 0.02 0.06 -0.04 2.03 2.15 1bdyA1 MET 32 HG2 0.01 0.01 -0.03 -0.04 2.63 2.59 1bdyA1 MET 32 HG3 0.08 0.02 0.03 -0.04 2.56 2.65 1bdyA1 MET 32 HE3 0.11 0.00 -0.03 -0.04 2.10 2.15 1bdyA1 LYS 33 H 0.05 0.69 0.38 -0.55 8.42 8.99 1bdyA1 LYS 33 HA 0.03 0.18 0.94 -0.75 4.32 4.71 1bdyA1 LYS 33 HB2 0.03 -0.03 0.01 -0.04 1.87 1.85 1bdyA1 LYS 33 HB3 0.02 -0.01 -0.12 -0.04 1.79 1.64 1bdyA1 LYS 33 HG2 0.01 0.02 -0.31 -0.04 1.46 1.14 1bdyA1 LYS 33 HG3 0.01 0.02 -0.48 -0.04 1.46 0.98 1bdyA1 LYS 33 HD2 0.02 -0.02 -0.15 -0.04 1.69 1.49 1bdyA1 LYS 33 HD3 0.01 -0.01 -0.19 -0.04 1.68 1.46 1bdyA1 LYS 33 HE2 0.00 -0.00 -0.13 -0.04 2.99 2.82 1bdyA1 LYS 33 HE3 -0.00 -0.00 -0.13 -0.04 2.99 2.82 1bdyA1 GLU 34 H 0.03 0.64 0.32 -0.55 8.60 9.05 1bdyA1 GLU 34 HA 0.06 0.10 0.84 -0.75 4.29 4.53 1bdyA1 GLU 34 HB2 0.01 0.03 -0.05 -0.04 2.09 2.04 1bdyA1 GLU 34 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1bdyA1 GLU 34 HG2 0.03 0.04 0.12 -0.04 2.34 2.48 1bdyA1 GLU 34 HG3 0.01 0.01 0.00 -0.04 2.34 2.33 1bdyA1 ALA 35 H 0.04 0.11 0.03 -0.55 8.40 8.03 1bdyA1 ALA 35 HA 0.02 0.20 0.64 -0.75 4.34 4.45 1bdyA1 ALA 35 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1bdyA1 LEU 36 H 0.01 0.68 0.10 -0.55 8.37 8.61 1bdyA1 LEU 36 HA -0.00 0.08 0.56 -0.75 4.35 4.24 1bdyA1 LEU 36 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1bdyA1 LEU 36 HB3 -0.00 -0.16 0.12 -0.04 1.64 1.55 1bdyA1 LEU 36 HG 0.00 0.15 -0.14 -0.04 1.64 1.61 1bdyA1 LEU 36 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.83 1bdyA1 LEU 36 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1bdyA1 THR 37 H -0.00 0.10 0.11 -0.55 8.28 7.93 1bdyA1 THR 37 HA -0.00 0.24 0.47 -0.75 4.39 4.34 1bdyA1 THR 37 HB -0.00 -0.12 0.16 -0.04 4.32 4.32 1bdyA1 THR 37 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1bdyA1 THR 38 H 0.00 0.21 0.15 -0.55 8.28 8.09 1bdyA1 THR 38 HA 0.00 0.12 0.31 -0.75 4.39 4.08 1bdyA1 THR 38 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1bdyA1 THR 38 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 1bdyA1 ASP 39 H -0.00 0.06 -0.22 -0.55 8.40 7.68 1bdyA1 ASP 39 HA 0.00 0.15 0.42 -0.75 4.63 4.45 1bdyA1 ASP 39 HB2 -0.00 0.07 0.09 -0.04 2.71 2.82 1bdyA1 ASP 39 HB3 -0.00 0.00 0.07 -0.04 2.70 2.74 1bdyA1 ARG 40 H 0.00 0.26 -0.49 -0.55 8.46 7.67 1bdyA1 ARG 40 HA 0.00 0.24 0.80 -0.75 4.34 4.63 1bdyA1 ARG 40 HB2 0.00 -0.04 0.02 -0.04 1.90 1.85 1bdyA1 ARG 40 HB3 0.00 0.05 0.13 -0.04 1.80 1.94 1bdyA1 ARG 40 HG2 -0.00 -0.12 -0.28 -0.04 1.67 1.23 1bdyA1 ARG 40 HG3 -0.00 -0.10 -0.02 -0.04 1.67 1.51 1bdyA1 ARG 40 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1bdyA1 ARG 40 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1bdyA1 GLY 41 H 0.00 0.36 -0.48 -0.55 8.43 7.76 1bdyA1 GLY 41 HA2 0.00 0.07 0.26 -0.51 4.01 3.84 1bdyA1 GLY 41 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 1bdyA1 LYS 42 H 0.00 0.31 -0.50 -0.55 8.42 7.68 1bdyA1 LYS 42 HA 0.01 0.31 0.12 -0.75 4.32 4.00 1bdyA1 LYS 42 HB2 0.01 0.12 -0.20 -0.04 1.87 1.76 1bdyA1 LYS 42 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1bdyA1 LYS 42 HG2 0.01 0.11 -0.17 -0.04 1.46 1.36 1bdyA1 LYS 42 HG3 0.01 -0.10 -0.28 -0.04 1.46 1.05 1bdyA1 LYS 42 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 1bdyA1 LYS 42 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1bdyA1 LYS 42 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1bdyA1 LYS 42 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.85 1bdyA1 THR 43 H 0.01 0.16 -0.38 -0.55 8.28 7.52 1bdyA1 THR 43 HA 0.01 0.08 0.53 -0.75 4.39 4.25 1bdyA1 THR 43 HB 0.00 -0.07 0.00 -0.04 4.32 4.22 1bdyA1 THR 43 HG23 0.01 0.05 0.04 -0.04 1.22 1.28 1bdyA1 LEU 44 H 0.01 0.09 0.16 -0.55 8.37 8.08 1bdyA1 LEU 44 HA 0.02 0.34 0.78 -0.75 4.35 4.74 1bdyA1 LEU 44 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1bdyA1 LEU 44 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 1bdyA1 LEU 44 HG 0.02 -0.00 0.01 -0.04 1.64 1.62 1bdyA1 LEU 44 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1bdyA1 LEU 44 HD23 0.03 0.01 -0.21 -0.04 0.89 0.68 1bdyA1 VAL 45 H 0.01 0.60 0.26 -0.55 8.24 8.57 1bdyA1 VAL 45 HA 0.01 0.12 0.72 -0.75 4.13 4.22 1bdyA1 VAL 45 HB 0.00 -0.01 -0.05 -0.04 2.12 2.02 1bdyA1 VAL 45 HG13 0.00 -0.01 -0.27 -0.04 0.97 0.65 1bdyA1 VAL 45 HG23 0.00 0.01 -0.25 -0.04 0.95 0.67 1bdyA1 GLN 46 H 0.00 0.17 0.10 -0.55 8.47 8.19 1bdyA1 GLN 46 HE21 -0.05 -0.14 0.02 -0.04 6.97 6.77 1bdyA1 GLN 46 HE22 -0.03 0.51 -0.00 -0.04 7.69 8.13 1bdyA1 GLN 46 HA 0.01 0.18 0.89 -0.75 4.36 4.68 1bdyA1 GLN 46 HB2 -0.00 -0.05 0.06 -0.04 2.15 2.12 1bdyA1 GLN 46 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 1bdyA1 GLN 46 HG2 -0.01 0.12 -0.26 -0.04 2.40 2.22 1bdyA1 GLN 46 HG3 -0.01 0.15 0.10 -0.04 2.39 2.59 1bdyA1 LYS 47 H 0.01 0.13 0.27 -0.55 8.42 8.28 1bdyA1 LYS 47 HA 0.00 0.21 0.91 -0.75 4.32 4.69 1bdyA1 LYS 47 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1bdyA1 LYS 47 HB3 0.00 0.00 0.01 -0.04 1.79 1.76 1bdyA1 LYS 47 HG2 -0.00 0.05 -0.17 -0.04 1.46 1.29 1bdyA1 LYS 47 HG3 0.01 0.04 -0.13 -0.04 1.46 1.34 1bdyA1 LYS 47 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1bdyA1 LYS 47 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1bdyA1 LYS 47 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1bdyA1 LYS 47 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.85 1bdyA1 LYS 48 H 0.01 -0.02 0.17 -0.55 8.42 8.03 1bdyA1 LYS 48 HA 0.00 0.13 0.59 -0.75 4.32 4.29 1bdyA1 LYS 48 HB2 0.01 -0.05 0.12 -0.04 1.87 1.91 1bdyA1 LYS 48 HB3 0.01 0.10 0.13 -0.04 1.79 1.98 1bdyA1 LYS 48 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 1bdyA1 LYS 48 HG3 0.04 -0.10 0.08 -0.04 1.46 1.45 1bdyA1 LYS 48 HD2 0.08 -0.04 0.04 -0.04 1.69 1.73 1bdyA1 LYS 48 HD3 0.04 0.06 0.05 -0.04 1.68 1.79 1bdyA1 LYS 48 HE2 0.05 0.03 0.02 -0.04 2.99 3.05 1bdyA1 LYS 48 HE3 0.06 -0.02 0.00 -0.04 2.99 2.99 1bdyA1 PRO 49 HA -0.01 0.01 0.48 -0.51 4.44 4.42 1bdyA1 PRO 49 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 1bdyA1 PRO 49 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1bdyA1 PRO 49 HG2 0.00 0.02 0.10 -0.04 2.03 2.10 1bdyA1 PRO 49 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1bdyA1 PRO 49 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 1bdyA1 PRO 49 HD3 0.00 0.15 0.27 -0.04 3.65 4.03 1bdyA1 THR 50 H -0.03 0.04 0.17 -0.55 8.28 7.91 1bdyA1 THR 50 HA -0.17 0.15 0.57 -0.75 4.39 4.19 1bdyA1 THR 50 HB -0.12 -0.04 0.08 -0.04 4.32 4.19 1bdyA1 THR 50 HG23 -0.50 0.03 -0.10 -0.04 1.22 0.61 1bdyA1 MET 51 H -0.32 0.63 0.43 -0.55 8.47 8.66 1bdyA1 MET 51 HA -0.17 0.18 0.96 -0.75 4.52 4.73 1bdyA1 MET 51 HB2 -0.39 -0.05 0.13 -0.04 2.15 1.80 1bdyA1 MET 51 HB3 -0.26 -0.03 0.04 -0.04 2.03 1.75 1bdyA1 MET 51 HG2 -0.12 0.02 -0.04 -0.04 2.63 2.45 1bdyA1 MET 51 HG3 -0.16 0.13 -0.04 -0.04 2.56 2.45 1bdyA1 MET 51 HE3 -0.18 -0.00 -0.05 -0.04 2.10 1.83 1bdyA1 TYR 52 H 0.01 0.16 0.02 -0.55 8.29 7.94 1bdyA1 TYR 52 HA -0.07 0.48 0.99 -0.75 4.56 5.21 1bdyA1 TYR 52 HB2 -0.04 -0.05 0.18 -0.04 3.06 3.11 1bdyA1 TYR 52 HB3 0.04 0.02 0.09 -0.04 2.98 3.09 1bdyA1 TYR 52 HD2 0.12 0.06 -0.11 -0.04 7.15 7.18 1bdyA1 TYR 52 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.75 1bdyA1 PRO 53 HA -0.02 0.03 0.64 -0.51 4.44 4.59 1bdyA1 PRO 53 HB2 0.07 0.19 -0.09 -0.04 2.28 2.42 1bdyA1 PRO 53 HB3 -0.06 -0.01 -0.04 -0.04 2.02 1.87 1bdyA1 PRO 53 HG2 -0.03 -0.00 -0.04 -0.04 2.03 1.92 1bdyA1 PRO 53 HG3 -0.17 0.00 -0.10 -0.04 2.03 1.72 1bdyA1 PRO 53 HD2 -0.19 0.24 -0.07 -0.04 3.68 3.61 1bdyA1 PRO 53 HD3 -0.30 0.00 -0.32 -0.04 3.65 2.99 1bdyA1 GLU 54 H 0.00 0.08 0.17 -0.55 8.60 8.31 1bdyA1 GLU 54 HA -0.05 0.05 0.48 -0.75 4.29 4.02 1bdyA1 GLU 54 HB2 0.04 -0.06 0.14 -0.04 2.09 2.18 1bdyA1 GLU 54 HB3 0.10 0.19 -0.11 -0.04 1.99 2.13 1bdyA1 GLU 54 HG2 0.03 -0.00 0.08 -0.04 2.34 2.41 1bdyA1 GLU 54 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 1bdyA1 TRP 55 H 0.13 0.09 0.19 -0.55 7.97 7.84 1bdyA1 TRP 55 HE1 0.05 0.46 0.14 -0.04 10.20 10.81 1bdyA1 TRP 55 HA 0.16 0.13 0.45 -0.75 4.62 4.61 1bdyA1 TRP 55 HB2 0.11 -0.03 0.15 -0.04 3.23 3.42 1bdyA1 TRP 55 HB3 0.13 0.08 0.04 -0.04 3.23 3.44 1bdyA1 TRP 55 HD1 0.11 -0.03 0.09 -0.04 7.22 7.35 1bdyA1 TRP 55 HE3 0.19 0.22 -0.15 -0.04 7.59 7.81 1bdyA1 TRP 55 HZ2 -0.30 0.05 -0.35 -0.04 7.44 6.81 1bdyA1 TRP 55 HZ3 0.14 -0.02 -0.20 -0.04 7.13 7.00 1bdyA1 TRP 55 HH2 -0.09 -0.06 -0.20 -0.04 7.19 6.80 1bdyA1 LYS 56 H 0.34 0.58 0.27 -0.55 8.42 9.05 1bdyA1 LYS 56 HA 0.13 -0.06 0.19 -0.75 4.32 3.83 1bdyA1 LYS 56 HB2 0.15 0.24 -0.02 -0.04 1.87 2.20 1bdyA1 LYS 56 HB3 0.09 -0.05 0.09 -0.04 1.79 1.87 1bdyA1 LYS 56 HG2 0.10 -0.05 0.05 -0.04 1.46 1.53 1bdyA1 LYS 56 HG3 0.20 -0.00 -0.17 -0.04 1.46 1.45 1bdyA1 LYS 56 HD2 0.10 0.00 -0.05 -0.04 1.69 1.69 1bdyA1 LYS 56 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 1bdyA1 LYS 56 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 1bdyA1 LYS 56 HE3 0.04 -0.05 0.01 -0.04 2.99 2.94 1bdyA1 SER 57 H 0.13 0.40 -0.80 -0.55 8.46 7.64 1bdyA1 SER 57 HA 0.06 0.05 0.57 -0.75 4.49 4.42 1bdyA1 SER 57 HB2 0.07 -0.02 -0.01 -0.04 3.95 3.95 1bdyA1 SER 57 HB3 0.07 0.05 0.01 -0.04 3.93 4.02 1bdyA1 THR 58 H 0.05 0.08 0.17 -0.55 8.28 8.03 1bdyA1 THR 58 HA -0.03 0.34 0.67 -0.75 4.39 4.62 1bdyA1 THR 58 HB 0.00 -0.01 0.05 -0.04 4.32 4.32 1bdyA1 THR 58 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.96 1bdyA1 PHE 59 H -0.27 0.54 0.36 -0.55 8.34 8.42 1bdyA1 PHE 59 HA -0.03 0.10 0.66 -0.75 4.62 4.60 1bdyA1 PHE 59 HB2 -0.02 -0.01 0.13 -0.04 3.15 3.20 1bdyA1 PHE 59 HB3 -0.02 0.06 -0.11 -0.04 3.06 2.94 1bdyA1 PHE 59 HD2 -0.03 0.09 -0.19 -0.04 7.28 7.10 1bdyA1 PHE 59 HE2 -0.06 -0.04 -0.20 -0.04 7.38 7.04 1bdyA1 PHE 59 HZ 0.07 -0.04 -0.17 -0.04 7.32 7.13 1bdyA1 ASP 60 H 0.10 0.15 0.18 -0.55 8.40 8.28 1bdyA1 ASP 60 HA -0.06 0.39 1.26 -0.75 4.63 5.47 1bdyA1 ASP 60 HB2 -0.15 -0.02 0.05 -0.04 2.71 2.55 1bdyA1 ASP 60 HB3 -0.34 -0.02 -0.06 -0.04 2.70 2.24 1bdyA1 ALA 61 H 0.04 0.52 0.29 -0.55 8.40 8.70 1bdyA1 ALA 61 HA 0.09 0.10 0.91 -0.75 4.34 4.68 1bdyA1 ALA 61 HB3 0.11 0.02 -0.07 -0.04 1.41 1.43 1bdyA1 HIS 62 H 0.12 0.13 0.13 -0.55 8.41 8.24 1bdyA1 HIS 62 HA -0.04 0.14 0.65 -0.75 4.63 4.63 1bdyA1 HIS 62 HB2 -0.33 -0.05 0.10 -0.04 3.26 2.94 1bdyA1 HIS 62 HB3 -0.86 0.09 -0.08 -0.04 3.20 2.31 1bdyA1 HIS 62 HD2 -0.07 -0.02 -0.04 -0.04 6.97 6.80 1bdyA1 HIS 62 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1bdyA1 ILE 63 H -0.11 0.64 0.31 -0.55 8.25 8.54 1bdyA1 ILE 63 HA -0.04 0.04 0.73 -0.75 4.18 4.16 1bdyA1 ILE 63 HB 0.02 0.07 0.11 -0.04 1.89 2.05 1bdyA1 ILE 63 HG12 0.05 -0.02 -0.13 -0.04 1.49 1.35 1bdyA1 ILE 63 HG13 0.01 0.02 -0.17 -0.04 1.21 1.03 1bdyA1 ILE 63 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.72 1bdyA1 ILE 63 HD13 0.17 -0.01 -0.19 -0.04 0.88 0.80 1bdyA1 TYR 64 H 0.06 0.22 0.19 -0.55 8.29 8.21 1bdyA1 TYR 64 HA 0.07 0.19 0.77 -0.75 4.56 4.84 1bdyA1 TYR 64 HB2 0.06 -0.04 0.02 -0.04 3.06 3.05 1bdyA1 TYR 64 HB3 0.04 0.04 0.09 -0.04 2.98 3.12 1bdyA1 TYR 64 HD2 0.06 0.01 0.01 -0.04 7.15 7.19 1bdyA1 TYR 64 HE2 0.03 0.00 -0.03 -0.04 6.85 6.80 1bdyA1 GLU 65 H 0.17 0.17 0.14 -0.55 8.60 8.54 1bdyA1 GLU 65 HA 0.08 0.01 0.54 -0.75 4.29 4.16 1bdyA1 GLU 65 HB2 0.06 0.04 0.13 -0.04 2.09 2.28 1bdyA1 GLU 65 HB3 0.07 0.02 0.18 -0.04 1.99 2.22 1bdyA1 GLU 65 HG2 0.04 0.03 -0.16 -0.04 2.34 2.20 1bdyA1 GLU 65 HG3 0.04 -0.05 0.05 -0.04 2.34 2.33 1bdyA1 GLY 66 H 0.06 0.11 0.22 -0.55 8.43 8.26 1bdyA1 GLY 66 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 1bdyA1 GLY 66 HA3 0.05 0.13 0.37 -0.51 4.01 4.05 1bdyA1 ARG 67 H 0.10 0.24 -0.51 -0.55 8.46 7.74 1bdyA1 ARG 67 HA 0.09 0.20 0.58 -0.75 4.34 4.46 1bdyA1 ARG 67 HB2 0.20 -0.01 0.07 -0.04 1.90 2.12 1bdyA1 ARG 67 HB3 0.11 -0.10 0.18 -0.04 1.80 1.95 1bdyA1 ARG 67 HG2 0.11 -0.02 -0.06 -0.04 1.67 1.65 1bdyA1 ARG 67 HG3 0.13 0.11 0.09 -0.04 1.67 1.97 1bdyA1 ARG 67 HD2 0.25 -0.08 0.03 -0.04 3.22 3.38 1bdyA1 ARG 67 HD3 0.10 0.12 0.04 -0.04 3.22 3.44 1bdyA1 VAL 68 H 0.07 0.67 0.45 -0.55 8.24 8.87 1bdyA1 VAL 68 HA 0.06 0.01 1.01 -0.75 4.13 4.46 1bdyA1 VAL 68 HB 0.05 0.05 0.05 -0.04 2.12 2.23 1bdyA1 VAL 68 HG13 0.04 0.03 -0.19 -0.04 0.97 0.81 1bdyA1 VAL 68 HG23 0.04 0.01 -0.12 -0.04 0.95 0.83 1bdyA1 ILE 69 H 0.07 0.69 0.35 -0.55 8.25 8.82 1bdyA1 ILE 69 HA 0.07 0.25 1.10 -0.75 4.18 4.84 1bdyA1 ILE 69 HB 0.13 -0.04 0.09 -0.04 1.89 2.02 1bdyA1 ILE 69 HG12 0.14 0.05 -0.09 -0.04 1.49 1.55 1bdyA1 ILE 69 HG13 0.11 -0.10 -0.31 -0.04 1.21 0.86 1bdyA1 ILE 69 HG23 0.18 0.00 -0.25 -0.04 0.93 0.82 1bdyA1 ILE 69 HD13 0.15 0.00 -0.14 -0.04 0.88 0.85 1bdyA1 GLN 70 H 0.03 0.77 0.31 -0.55 8.47 9.04 1bdyA1 GLN 70 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 1bdyA1 GLN 70 HE22 -0.01 0.00 -0.12 -0.04 7.69 7.52 1bdyA1 GLN 70 HA 0.03 0.20 1.16 -0.75 4.36 4.99 1bdyA1 GLN 70 HB2 0.01 -0.03 0.02 -0.04 2.15 2.10 1bdyA1 GLN 70 HB3 -0.01 -0.03 0.18 -0.04 2.02 2.12 1bdyA1 GLN 70 HG2 -0.02 0.04 -0.22 -0.04 2.40 2.16 1bdyA1 GLN 70 HG3 0.00 -0.01 -0.07 -0.04 2.39 2.27 1bdyA1 ILE 71 H 0.01 0.73 0.36 -0.55 8.25 8.80 1bdyA1 ILE 71 HA -0.10 0.25 1.05 -0.75 4.18 4.63 1bdyA1 ILE 71 HB -0.03 -0.03 0.12 -0.04 1.89 1.91 1bdyA1 ILE 71 HG12 0.16 0.03 -0.16 -0.04 1.49 1.48 1bdyA1 ILE 71 HG13 0.10 -0.06 -0.32 -0.04 1.21 0.89 1bdyA1 ILE 71 HG23 -0.39 -0.00 -0.19 -0.04 0.93 0.31 1bdyA1 ILE 71 HD13 0.25 -0.00 -0.14 -0.04 0.88 0.94 1bdyA1 VAL 72 H -0.16 0.79 0.36 -0.55 8.24 8.67 1bdyA1 VAL 72 HA -0.08 0.22 1.22 -0.75 4.13 4.74 1bdyA1 VAL 72 HB -0.12 -0.05 0.12 -0.04 2.12 2.02 1bdyA1 VAL 72 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.75 1bdyA1 VAL 72 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.65 1bdyA1 LEU 73 H -0.09 0.57 0.25 -0.55 8.37 8.55 1bdyA1 LEU 73 HA -0.18 0.18 0.77 -0.75 4.35 4.36 1bdyA1 LEU 73 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 1bdyA1 LEU 73 HB3 -0.04 -0.14 0.16 -0.04 1.64 1.57 1bdyA1 LEU 73 HG -0.07 0.07 -0.21 -0.04 1.64 1.40 1bdyA1 LEU 73 HD13 0.07 0.04 -0.19 -0.04 0.93 0.81 1bdyA1 LEU 73 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.75 1bdyA1 MET 74 H -0.41 0.79 0.38 -0.55 8.47 8.68 1bdyA1 MET 74 HA -0.23 0.07 0.87 -0.75 4.52 4.47 1bdyA1 MET 74 HB2 -2.00 0.00 -0.06 -0.04 2.15 0.05 1bdyA1 MET 74 HB3 -0.54 0.02 -0.12 -0.04 2.03 1.36 1bdyA1 MET 74 HG2 -0.46 0.11 -0.11 -0.04 2.63 2.12 1bdyA1 MET 74 HG3 -0.48 -0.02 -0.18 -0.04 2.56 1.84 1bdyA1 MET 74 HE3 0.02 0.01 -0.14 -0.04 2.10 1.95 1bdyA1 ARG 75 H -0.10 0.62 0.30 -0.55 8.46 8.73 1bdyA1 ARG 75 HA 0.00 0.09 0.63 -0.75 4.34 4.30 1bdyA1 ARG 75 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1bdyA1 ARG 75 HB3 -0.00 0.16 0.12 -0.04 1.80 2.04 1bdyA1 ARG 75 HG2 0.03 -0.01 -0.19 -0.04 1.67 1.46 1bdyA1 ARG 75 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.62 1bdyA1 ARG 75 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.13 1bdyA1 ARG 75 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1bdyA1 ALA 76 H 0.03 0.31 0.19 -0.55 8.40 8.38 1bdyA1 ALA 76 HA 0.28 0.13 0.47 -0.75 4.34 4.46 1bdyA1 ALA 76 HB3 0.07 0.03 -0.09 -0.04 1.41 1.38 1bdyA1 ALA 77 H 0.11 0.14 0.07 -0.55 8.40 8.17 1bdyA1 ALA 77 HA 0.17 -0.03 0.31 -0.75 4.34 4.04 1bdyA1 ALA 77 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1bdyA1 GLU 78 H 0.12 0.09 0.15 -0.55 8.60 8.41 1bdyA1 GLU 78 HA 0.05 -0.01 0.30 -0.75 4.29 3.88 1bdyA1 GLU 78 HB2 0.03 0.13 -0.19 -0.04 2.09 2.02 1bdyA1 GLU 78 HB3 0.03 0.01 0.18 -0.04 1.99 2.17 1bdyA1 GLU 78 HG2 0.04 -0.09 -0.10 -0.04 2.34 2.15 1bdyA1 GLU 78 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 1bdyA1 ASP 79 H 0.03 0.46 -0.32 -0.55 8.40 8.02 1bdyA1 ASP 79 HA 0.00 0.24 0.95 -0.75 4.63 5.07 1bdyA1 ASP 79 HB2 0.02 0.12 -0.19 -0.04 2.71 2.63 1bdyA1 ASP 79 HB3 0.02 -0.23 0.10 -0.04 2.70 2.56 1bdyA1 PRO 80 HA -0.08 0.02 0.49 -0.51 4.44 4.36 1bdyA1 PRO 80 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.20 1bdyA1 PRO 80 HB3 -0.04 0.02 -0.04 -0.04 2.02 1.92 1bdyA1 PRO 80 HG2 -0.02 0.05 -0.03 -0.04 2.03 2.00 1bdyA1 PRO 80 HG3 -0.03 -0.02 -0.10 -0.04 2.03 1.84 1bdyA1 PRO 80 HD2 -0.01 0.12 0.15 -0.04 3.68 3.90 1bdyA1 PRO 80 HD3 -0.01 0.31 -0.33 -0.04 3.65 3.58 1bdyA1 MET 81 H -0.07 0.56 0.41 -0.55 8.47 8.83 1bdyA1 MET 81 HA -0.02 0.15 0.80 -0.75 4.52 4.71 1bdyA1 MET 81 HB2 -0.03 -0.03 -0.02 -0.04 2.15 2.02 1bdyA1 MET 81 HB3 -0.04 0.06 0.13 -0.04 2.03 2.13 1bdyA1 MET 81 HG2 0.00 -0.09 -0.16 -0.04 2.63 2.35 1bdyA1 MET 81 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 1bdyA1 MET 81 HE3 -0.04 0.01 -0.24 -0.04 2.10 1.80 1bdyA1 SER 82 H -0.04 0.30 0.34 -0.55 8.46 8.52 1bdyA1 SER 82 HA -0.01 0.28 0.58 -0.75 4.49 4.59 1bdyA1 SER 82 HB2 0.01 -0.03 -0.29 -0.04 3.95 3.61 1bdyA1 SER 82 HB3 0.01 0.02 -0.20 -0.04 3.93 3.72 1bdyA1 GLU 83 H 0.00 0.69 0.36 -0.55 8.60 9.11 1bdyA1 GLU 83 HA -0.03 0.18 0.80 -0.75 4.29 4.49 1bdyA1 GLU 83 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 1bdyA1 GLU 83 HB3 -0.03 0.01 -0.11 -0.04 1.99 1.82 1bdyA1 GLU 83 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 1bdyA1 GLU 83 HG3 0.00 -0.02 -0.16 -0.04 2.34 2.12 1bdyA1 VAL 84 H -0.00 0.65 0.40 -0.55 8.24 8.74 1bdyA1 VAL 84 HA 0.03 0.11 0.77 -0.75 4.13 4.29 1bdyA1 VAL 84 HB 0.05 0.02 -0.12 -0.04 2.12 2.03 1bdyA1 VAL 84 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 1bdyA1 VAL 84 HG23 0.07 0.03 0.05 -0.04 0.95 1.06 1bdyA1 THR 85 H 0.04 0.24 0.22 -0.55 8.28 8.23 1bdyA1 THR 85 HA 0.04 0.26 1.12 -0.75 4.39 5.06 1bdyA1 THR 85 HB 0.03 -0.01 0.11 -0.04 4.32 4.41 1bdyA1 THR 85 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.05 1bdyA1 VAL 86 H 0.07 0.68 0.34 -0.55 8.24 8.78 1bdyA1 VAL 86 HA 0.06 0.16 0.94 -0.75 4.13 4.54 1bdyA1 VAL 86 HB 0.12 0.00 -0.00 -0.04 2.12 2.20 1bdyA1 VAL 86 HG13 0.10 0.02 -0.10 -0.04 0.97 0.96 1bdyA1 VAL 86 HG23 0.13 0.01 -0.27 -0.04 0.95 0.78 1bdyA1 GLY 87 H 0.04 0.17 0.16 -0.55 8.43 8.26 1bdyA1 GLY 87 HA2 0.05 0.22 0.82 -0.51 4.01 4.59 1bdyA1 GLY 87 HA3 0.03 0.01 0.36 -0.51 4.01 3.90 1bdyA1 VAL 88 H 0.06 0.63 0.31 -0.55 8.24 8.69 1bdyA1 VAL 88 HA 0.05 0.08 0.29 -0.75 4.13 3.80 1bdyA1 VAL 88 HB 0.06 0.09 0.13 -0.04 2.12 2.36 1bdyA1 VAL 88 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1bdyA1 VAL 88 HG23 0.07 0.02 -0.17 -0.04 0.95 0.83 1bdyA1 SER 89 H 0.04 0.17 -0.07 -0.55 8.46 8.05 1bdyA1 SER 89 HA 0.01 0.13 0.43 -0.75 4.49 4.31 1bdyA1 SER 89 HB2 0.02 -0.01 0.05 -0.04 3.95 3.96 1bdyA1 SER 89 HB3 0.01 0.07 -0.01 -0.04 3.93 3.95 1bdyA1 VAL 90 H 0.01 0.11 -0.25 -0.55 8.24 7.56 1bdyA1 VAL 90 HA -0.03 0.10 0.42 -0.75 4.13 3.87 1bdyA1 VAL 90 HB 0.00 0.08 0.09 -0.04 2.12 2.25 1bdyA1 VAL 90 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 1bdyA1 VAL 90 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 1bdyA1 LEU 91 H 0.01 0.30 -0.34 -0.55 8.37 7.80 1bdyA1 LEU 91 HA 0.02 0.06 0.34 -0.75 4.35 4.03 1bdyA1 LEU 91 HB2 0.04 0.15 0.10 -0.04 1.64 1.89 1bdyA1 LEU 91 HB3 0.05 -0.00 -0.11 -0.04 1.64 1.53 1bdyA1 LEU 91 HG 0.08 0.06 -0.09 -0.04 1.64 1.65 1bdyA1 LEU 91 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.79 1bdyA1 LEU 91 HD23 0.22 -0.00 -0.11 -0.04 0.89 0.96 1bdyA1 ALA 92 H -0.01 0.46 -0.19 -0.55 8.40 8.11 1bdyA1 ALA 92 HA -0.10 0.04 0.30 -0.75 4.34 3.83 1bdyA1 ALA 92 HB3 -0.06 0.04 0.07 -0.04 1.41 1.41 1bdyA1 GLU 93 H -0.08 0.47 -0.30 -0.55 8.60 8.15 1bdyA1 GLU 93 HA -0.16 0.02 0.36 -0.75 4.29 3.76 1bdyA1 GLU 93 HB2 -0.06 0.07 0.13 -0.04 2.09 2.19 1bdyA1 GLU 93 HB3 -0.07 -0.01 -0.04 -0.04 1.99 1.83 1bdyA1 GLU 93 HG2 -0.06 0.09 0.03 -0.04 2.34 2.35 1bdyA1 GLU 93 HG3 -0.05 -0.04 -0.02 -0.04 2.34 2.19 1bdyA1 ARG 94 H -0.08 0.40 -0.36 -0.55 8.46 7.87 1bdyA1 ARG 94 HA -0.07 0.03 0.39 -0.75 4.34 3.94 1bdyA1 ARG 94 HB2 -0.09 -0.00 0.08 -0.04 1.90 1.85 1bdyA1 ARG 94 HB3 -0.03 0.15 0.16 -0.04 1.80 2.03 1bdyA1 ARG 94 HG2 0.02 -0.04 -0.13 -0.04 1.67 1.48 1bdyA1 ARG 94 HG3 -0.03 0.02 -0.19 -0.04 1.67 1.42 1bdyA1 ARG 94 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.94 1bdyA1 ARG 94 HD3 -0.12 -0.00 -0.02 -0.04 3.22 3.04 1bdyA1 CYS 95 H -0.09 0.51 -0.26 -0.55 8.50 8.11 1bdyA1 CYS 95 HA -0.05 0.13 0.13 -0.75 4.58 4.03 1bdyA1 CYS 95 HB2 -0.14 0.10 -0.01 -0.04 2.97 2.88 1bdyA1 CYS 95 HB3 -0.06 -0.05 -0.33 -0.04 2.97 2.49 1bdyA1 LYS 96 H -0.25 0.54 -0.16 -0.55 8.42 7.99 1bdyA1 LYS 96 HA -0.18 0.00 0.42 -0.75 4.32 3.81 1bdyA1 LYS 96 HB2 -0.21 0.11 0.14 -0.04 1.87 1.86 1bdyA1 LYS 96 HB3 -0.16 -0.02 -0.03 -0.04 1.79 1.54 1bdyA1 LYS 96 HG2 -0.42 -0.03 0.02 -0.04 1.46 0.98 1bdyA1 LYS 96 HG3 -0.79 0.12 0.02 -0.04 1.46 0.77 1bdyA1 LYS 96 HD2 -0.22 -0.02 -0.05 -0.04 1.69 1.36 1bdyA1 LYS 96 HD3 -0.16 -0.01 -0.03 -0.04 1.68 1.44 1bdyA1 LYS 96 HE2 -0.11 -0.00 -0.04 -0.04 2.99 2.80 1bdyA1 LYS 96 HE3 -0.52 0.00 -0.07 -0.04 2.99 2.36 1bdyA1 LYS 97 H -0.10 0.45 -0.32 -0.55 8.42 7.90 1bdyA1 LYS 97 HA -0.06 0.08 0.60 -0.75 4.32 4.19 1bdyA1 LYS 97 HB2 -0.06 0.13 0.10 -0.04 1.87 2.00 1bdyA1 LYS 97 HB3 -0.04 -0.04 0.15 -0.04 1.79 1.81 1bdyA1 LYS 97 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1bdyA1 LYS 97 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.30 1bdyA1 LYS 97 HD2 -0.06 0.06 -0.02 -0.04 1.69 1.62 1bdyA1 LYS 97 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1bdyA1 LYS 97 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.89 1bdyA1 LYS 97 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1bdyA1 ASN 98 H -0.06 0.26 -0.70 -0.55 8.53 7.48 1bdyA1 ASN 98 HD21 -0.02 -0.09 -0.08 -0.04 7.03 6.80 1bdyA1 ASN 98 HD22 -0.02 0.09 0.02 -0.04 7.74 7.78 1bdyA1 ASN 98 HA -0.03 0.14 0.90 -0.75 4.76 5.02 1bdyA1 ASN 98 HB2 -0.03 0.07 0.15 -0.04 2.88 3.03 1bdyA1 ASN 98 HB3 -0.02 -0.02 0.28 -0.04 2.79 3.00 1bdyA1 ASN 99 H -0.04 0.23 -0.22 -0.55 8.53 7.95 1bdyA1 ASN 99 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.91 1bdyA1 ASN 99 HD22 -0.02 0.05 -0.19 -0.04 7.74 7.54 1bdyA1 ASN 99 HA -0.04 0.04 0.34 -0.75 4.76 4.35 1bdyA1 ASN 99 HB2 -0.03 0.18 -0.06 -0.04 2.88 2.92 1bdyA1 ASN 99 HB3 -0.03 -0.04 0.25 -0.04 2.79 2.93 1bdyA1 GLY 100 H -0.06 0.45 -0.02 -0.55 8.43 8.26 1bdyA1 GLY 100 HA2 -0.04 -0.08 0.23 -0.51 4.01 3.61 1bdyA1 GLY 100 HA3 -0.10 0.14 0.66 -0.51 4.01 4.19 1bdyA1 LYS 101 H -0.06 0.39 -0.31 -0.55 8.42 7.89 1bdyA1 LYS 101 HA -0.09 0.23 1.07 -0.75 4.32 4.78 1bdyA1 LYS 101 HB2 -0.06 0.04 -0.00 -0.04 1.87 1.81 1bdyA1 LYS 101 HB3 -0.06 -0.04 -0.04 -0.04 1.79 1.61 1bdyA1 LYS 101 HG2 -0.08 -0.05 -0.01 -0.04 1.46 1.27 1bdyA1 LYS 101 HG3 -0.14 0.08 0.10 -0.04 1.46 1.46 1bdyA1 LYS 101 HD2 -0.13 0.02 -0.24 -0.04 1.69 1.29 1bdyA1 LYS 101 HD3 -0.07 -0.01 -0.06 -0.04 1.68 1.51 1bdyA1 LYS 101 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1bdyA1 LYS 101 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.82 1bdyA1 ALA 102 H -0.04 0.63 0.33 -0.55 8.40 8.77 1bdyA1 ALA 102 HA 0.05 0.16 0.74 -0.75 4.34 4.53 1bdyA1 ALA 102 HB3 0.16 0.00 -0.14 -0.04 1.41 1.38 1bdyA1 GLU 103 H 0.10 0.28 0.14 -0.55 8.60 8.57 1bdyA1 GLU 103 HA -0.25 0.34 1.00 -0.75 4.29 4.62 1bdyA1 GLU 103 HB2 -0.07 0.01 -0.15 -0.04 2.09 1.83 1bdyA1 GLU 103 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 1bdyA1 GLU 103 HG2 -0.19 -0.02 -0.15 -0.04 2.34 1.95 1bdyA1 GLU 103 HG3 -0.18 0.02 -0.01 -0.04 2.34 2.13 1bdyA1 PHE 104 H -0.61 0.61 0.31 -0.55 8.34 8.10 1bdyA1 PHE 104 HA -0.00 0.10 0.64 -0.75 4.62 4.61 1bdyA1 PHE 104 HB2 0.07 0.07 0.06 -0.04 3.15 3.31 1bdyA1 PHE 104 HB3 0.02 0.10 -0.10 -0.04 3.06 3.04 1bdyA1 PHE 104 HD2 0.03 0.05 -0.45 -0.04 7.28 6.86 1bdyA1 PHE 104 HE2 0.02 -0.01 -0.18 -0.04 7.38 7.16 1bdyA1 PHE 104 HZ 0.01 -0.04 -0.15 -0.04 7.32 7.11 1bdyA1 TRP 105 H 0.43 0.16 0.17 -0.55 7.97 8.18 1bdyA1 TRP 105 HE1 0.02 0.03 -0.09 -0.04 10.20 10.12 1bdyA1 TRP 105 HA 0.10 0.19 0.78 -0.75 4.62 4.93 1bdyA1 TRP 105 HB2 0.10 -0.01 0.10 -0.04 3.23 3.38 1bdyA1 TRP 105 HB3 0.09 0.01 -0.11 -0.04 3.23 3.18 1bdyA1 TRP 105 HD1 0.06 0.01 -0.02 -0.04 7.22 7.22 1bdyA1 TRP 105 HE3 0.07 -0.01 -0.49 -0.04 7.59 7.13 1bdyA1 TRP 105 HZ2 -0.01 0.03 -0.12 -0.04 7.44 7.30 1bdyA1 TRP 105 HZ3 0.04 0.01 -0.43 -0.04 7.13 6.70 1bdyA1 TRP 105 HH2 -0.04 0.03 -0.24 -0.04 7.19 6.89 1bdyA1 LEU 106 H 0.34 0.68 0.31 -0.55 8.37 9.15 1bdyA1 LEU 106 HA 0.30 0.13 0.91 -0.75 4.35 4.93 1bdyA1 LEU 106 HB2 0.42 0.01 -0.12 -0.04 1.64 1.91 1bdyA1 LEU 106 HB3 0.24 -0.01 0.13 -0.04 1.64 1.96 1bdyA1 LEU 106 HG 0.18 0.09 -0.31 -0.04 1.64 1.55 1bdyA1 LEU 106 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.05 1bdyA1 LEU 106 HD23 0.25 -0.02 -0.13 -0.04 0.89 0.94 1bdyA1 ASP 107 H 0.16 0.13 0.10 -0.55 8.40 8.26 1bdyA1 ASP 107 HA 0.14 0.13 0.61 -0.75 4.63 4.75 1bdyA1 ASP 107 HB2 0.08 -0.05 0.09 -0.04 2.71 2.78 1bdyA1 ASP 107 HB3 0.07 0.12 -0.07 -0.04 2.70 2.77 1bdyA1 LEU 108 H 0.09 0.81 0.28 -0.55 8.37 9.00 1bdyA1 LEU 108 HA 0.06 0.21 0.77 -0.75 4.35 4.63 1bdyA1 LEU 108 HB2 0.05 -0.16 -0.14 -0.04 1.64 1.35 1bdyA1 LEU 108 HB3 0.03 -0.04 -0.15 -0.04 1.64 1.44 1bdyA1 LEU 108 HG 0.10 -0.04 -0.39 -0.04 1.64 1.27 1bdyA1 LEU 108 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 1bdyA1 LEU 108 HD23 0.09 -0.00 -0.44 -0.04 0.89 0.49 1bdyA1 GLN 109 H 0.03 0.75 0.35 -0.55 8.47 9.05 1bdyA1 GLN 109 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 1bdyA1 GLN 109 HE22 0.03 0.02 0.01 -0.04 7.69 7.72 1bdyA1 GLN 109 HA 0.02 0.17 0.82 -0.75 4.36 4.62 1bdyA1 GLN 109 HB2 0.02 0.05 0.20 -0.04 2.15 2.38 1bdyA1 GLN 109 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1bdyA1 GLN 109 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 1bdyA1 GLN 109 HG3 0.03 -0.01 -0.17 -0.04 2.39 2.19 1bdyA1 PRO 110 HA 0.02 0.06 0.47 -0.51 4.44 4.47 1bdyA1 PRO 110 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 1bdyA1 PRO 110 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 1bdyA1 PRO 110 HG2 0.01 0.06 0.13 -0.04 2.03 2.18 1bdyA1 PRO 110 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 1bdyA1 PRO 110 HD2 0.01 0.13 0.34 -0.04 3.68 4.12 1bdyA1 PRO 110 HD3 0.00 0.18 0.64 -0.04 3.65 4.44 1bdyA1 GLN 111 H 0.02 0.01 -0.01 -0.55 8.47 7.94 1bdyA1 GLN 111 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1bdyA1 GLN 111 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 1bdyA1 GLN 111 HA 0.02 0.32 1.21 -0.75 4.36 5.16 1bdyA1 GLN 111 HB2 0.02 0.01 -0.03 -0.04 2.15 2.11 1bdyA1 GLN 111 HB3 0.02 -0.13 -0.01 -0.04 2.02 1.87 1bdyA1 GLN 111 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1bdyA1 GLN 111 HG3 0.01 0.16 -0.45 -0.04 2.39 2.07 1bdyA1 ALA 112 H 0.04 -0.03 0.08 -0.55 8.40 7.95 1bdyA1 ALA 112 HA 0.06 0.25 0.98 -0.75 4.34 4.87 1bdyA1 ALA 112 HB3 0.10 -0.00 0.16 -0.04 1.41 1.62 1bdyA1 LYS 113 H 0.16 0.58 0.33 -0.55 8.42 8.95 1bdyA1 LYS 113 HA 0.20 0.21 0.61 -0.75 4.32 4.59 1bdyA1 LYS 113 HB2 0.34 -0.03 -0.13 -0.04 1.87 2.01 1bdyA1 LYS 113 HB3 0.13 0.07 -0.14 -0.04 1.79 1.80 1bdyA1 LYS 113 HG2 0.02 0.08 -0.04 -0.04 1.46 1.48 1bdyA1 LYS 113 HG3 0.17 -0.07 -0.13 -0.04 1.46 1.39 1bdyA1 LYS 113 HD2 -0.47 -0.01 -0.12 -0.04 1.69 1.06 1bdyA1 LYS 113 HD3 -0.17 -0.03 -0.16 -0.04 1.68 1.29 1bdyA1 LYS 113 HE2 0.00 0.01 -0.14 -0.04 2.99 2.82 1bdyA1 LYS 113 HE3 -0.07 0.03 -0.13 -0.04 2.99 2.78 1bdyA1 VAL 114 H 0.29 0.56 0.25 -0.55 8.24 8.79 1bdyA1 VAL 114 HA 0.37 0.25 1.13 -0.75 4.13 5.13 1bdyA1 VAL 114 HB 0.30 0.06 -0.00 -0.04 2.12 2.44 1bdyA1 VAL 114 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 1bdyA1 VAL 114 HG23 0.14 0.01 -0.10 -0.04 0.95 0.95 1bdyA1 LEU 115 H -0.06 0.70 0.24 -0.55 8.37 8.70 1bdyA1 LEU 115 HA -0.78 0.17 0.80 -0.75 4.35 3.78 1bdyA1 LEU 115 HB2 -2.41 0.01 -0.07 -0.04 1.64 -0.88 1bdyA1 LEU 115 HB3 -0.57 -0.11 0.15 -0.04 1.64 1.06 1bdyA1 LEU 115 HG -0.45 -0.02 -0.28 -0.04 1.64 0.85 1bdyA1 LEU 115 HD13 -0.97 0.05 -0.21 -0.04 0.93 -0.23 1bdyA1 LEU 115 HD23 -0.41 0.00 -0.14 -0.04 0.89 0.30 1bdyA1 MET 116 H -0.41 0.69 0.36 -0.55 8.47 8.56 1bdyA1 MET 116 HA -0.20 0.23 1.07 -0.75 4.52 4.87 1bdyA1 MET 116 HB2 0.03 -0.04 -0.08 -0.04 2.15 2.01 1bdyA1 MET 116 HB3 -0.70 0.02 0.07 -0.04 2.03 1.38 1bdyA1 MET 116 HG2 -0.37 0.01 -0.24 -0.04 2.63 2.00 1bdyA1 MET 116 HG3 -0.38 0.03 -0.05 -0.04 2.56 2.12 1bdyA1 MET 116 HE3 0.05 -0.00 -0.16 -0.04 2.10 1.95 1bdyA1 CYS 117 H -0.34 0.63 0.40 -0.55 8.50 8.64 1bdyA1 CYS 117 HA -0.26 0.26 1.13 -0.75 4.58 4.95 1bdyA1 CYS 117 HB2 -0.18 -0.06 0.14 -0.04 2.97 2.83 1bdyA1 CYS 117 HB3 -0.14 0.06 0.02 -0.04 2.97 2.87 1bdyA1 VAL 118 H -0.15 0.78 0.38 -0.55 8.24 8.70 1bdyA1 VAL 118 HA -0.16 0.33 1.13 -0.75 4.13 4.66 1bdyA1 VAL 118 HB -0.01 -0.03 -0.02 -0.04 2.12 2.02 1bdyA1 VAL 118 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 1bdyA1 VAL 118 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.59 1bdyA1 GLN 119 H -0.10 0.39 0.33 -0.55 8.47 8.54 1bdyA1 GLN 119 HE21 0.08 -0.02 -0.09 -0.04 6.97 6.90 1bdyA1 GLN 119 HE22 -0.00 0.01 -0.14 -0.04 7.69 7.51 1bdyA1 GLN 119 HA -0.18 0.34 1.03 -0.75 4.36 4.80 1bdyA1 GLN 119 HB2 -0.05 -0.10 0.15 -0.04 2.15 2.11 1bdyA1 GLN 119 HB3 -0.49 0.07 0.00 -0.04 2.02 1.56 1bdyA1 GLN 119 HG2 -0.13 0.07 0.02 -0.04 2.40 2.32 1bdyA1 GLN 119 HG3 -0.08 -0.03 -0.31 -0.04 2.39 1.93 1bdyA1 TYR 120 H -0.20 0.72 0.29 -0.55 8.29 8.55 1bdyA1 TYR 120 HA -0.26 0.18 0.98 -0.75 4.56 4.70 1bdyA1 TYR 120 HB2 -0.16 -0.06 0.01 -0.04 3.06 2.81 1bdyA1 TYR 120 HB3 -0.22 0.00 0.12 -0.04 2.98 2.85 1bdyA1 TYR 120 HD2 -0.14 -0.01 -0.05 -0.04 7.15 6.90 1bdyA1 TYR 120 HE2 -0.08 -0.04 -0.06 -0.04 6.85 6.63 1bdyA1 PHE 121 H -0.74 0.59 0.39 -0.55 8.34 8.02 1bdyA1 PHE 121 HA -0.50 0.20 0.90 -0.75 4.62 4.46 1bdyA1 PHE 121 HB2 -1.57 -0.04 -0.11 -0.04 3.15 1.39 1bdyA1 PHE 121 HB3 -0.74 0.04 -0.06 -0.04 3.06 2.26 1bdyA1 PHE 121 HD2 -0.21 -0.02 -0.08 -0.04 7.28 6.93 1bdyA1 PHE 121 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.22 1bdyA1 PHE 121 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.17 1bdyA1 LEU 122 H -0.14 0.28 0.17 -0.55 8.37 8.13 1bdyA1 LEU 122 HA -0.24 0.16 0.74 -0.75 4.35 4.25 1bdyA1 LEU 122 HB2 -0.12 -0.01 0.03 -0.04 1.64 1.50 1bdyA1 LEU 122 HB3 -0.06 0.03 -0.12 -0.04 1.64 1.45 1bdyA1 LEU 122 HG -0.06 0.02 -0.10 -0.04 1.64 1.46 1bdyA1 LEU 122 HD13 -0.05 0.00 -0.26 -0.04 0.93 0.58 1bdyA1 LEU 122 HD23 -0.33 0.05 -0.24 -0.04 0.89 0.33 1bdyA1 GLU 123 H 0.04 0.44 0.07 -0.55 8.60 8.61 1bdyA1 GLU 123 HA 0.03 0.12 0.17 -0.75 4.29 3.86