============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 6 1.000 16.230 14.247 13.417 -99.200 -91.000 PHE 7 1.000 12.588 13.603 9.564 -99.200 -91.000 HIS 27 0.900 34.255 7.068 23.888 -99.200 -91.000 TRP 32 1.040 31.178 13.880 8.499 -99.200 -91.000 TRP6 32 1.020 31.989 16.023 9.099 -99.200 -91.000 TYR 35 0.840 29.010 10.133 6.791 -99.200 -91.000 HIS 52 0.900 35.927 -2.151 16.728 -99.200 -91.000 PHE 83 1.000 15.224 18.955 16.836 -99.200 -91.000 PHE 91 1.000 27.098 -0.432 17.724 -99.200 -91.000 PHE 98 1.000 26.028 -4.177 6.976 -99.200 -91.000 PHE 104 1.000 27.550 6.351 4.696 -99.200 -91.000 TRP 106 1.040 33.179 4.713 5.046 -99.200 -91.000 TRP6 106 1.020 32.104 5.001 7.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e83B1 MET 1 HA 0.00 -0.03 0.11 -0.75 4.52 3.84 2e83B1 MET 1 HB2 -0.02 -0.03 -0.01 -0.04 2.15 2.05 2e83B1 MET 1 HB3 -0.02 0.02 0.01 -0.04 2.03 2.00 2e83B1 MET 1 HG2 -0.06 0.00 -0.08 -0.04 2.63 2.46 2e83B1 MET 1 HG3 -0.09 -0.05 -0.33 -0.04 2.56 2.05 2e83B1 MET 1 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.03 2e83B1 LEU 2 H -0.07 0.16 0.02 -0.55 8.37 7.93 2e83B1 LEU 2 HA -0.31 0.02 0.39 -0.75 4.35 3.71 2e83B1 LEU 2 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 2e83B1 LEU 2 HB3 -0.76 -0.01 -0.07 -0.04 1.64 0.76 2e83B1 LEU 2 HG -0.30 0.01 -0.02 -0.04 1.64 1.29 2e83B1 LEU 2 HD13 -0.38 0.00 -0.14 -0.04 0.93 0.38 2e83B1 LEU 2 HD23 -1.17 -0.00 -0.09 -0.04 0.89 -0.42 2e83B1 PRO 3 HA 0.13 0.19 0.58 -0.51 4.44 4.84 2e83B1 PRO 3 HB2 0.17 -0.15 0.07 -0.04 2.28 2.33 2e83B1 PRO 3 HB3 0.11 0.17 0.12 -0.04 2.02 2.37 2e83B1 PRO 3 HG2 0.07 -0.21 0.02 -0.04 2.03 1.86 2e83B1 PRO 3 HG3 0.25 0.11 0.05 -0.04 2.03 2.40 2e83B1 PRO 3 HD2 -0.40 0.02 0.16 -0.04 3.68 3.41 2e83B1 PRO 3 HD3 -0.09 0.31 0.23 -0.04 3.65 4.07 2e83B1 GLY 4 H 0.16 0.21 0.15 -0.55 8.43 8.40 2e83B1 GLY 4 HA2 0.31 0.11 0.36 -0.51 4.01 4.29 2e83B1 GLY 4 HA3 0.15 0.10 0.32 -0.51 4.01 4.07 2e83B1 THR 5 H 0.20 0.10 -0.26 -0.55 8.28 7.77 2e83B1 THR 5 HA 0.16 0.09 0.29 -0.75 4.39 4.18 2e83B1 THR 5 HB 0.50 -0.01 -0.04 -0.04 4.32 4.73 2e83B1 THR 5 HG23 0.22 0.02 -0.08 -0.04 1.22 1.34 2e83B1 PHE 6 H 0.09 0.25 -0.37 -0.55 8.34 7.76 2e83B1 PHE 6 HA -0.43 0.02 0.38 -0.75 4.62 3.84 2e83B1 PHE 6 HB2 -1.44 -0.06 -0.01 -0.04 3.15 1.60 2e83B1 PHE 6 HB3 -0.57 0.29 0.03 -0.04 3.06 2.77 2e83B1 PHE 6 HD2 -1.17 0.00 -0.21 -0.04 7.28 5.86 2e83B1 PHE 6 HE2 -0.44 0.01 -0.16 -0.04 7.38 6.75 2e83B1 PHE 6 HZ -0.22 0.02 -0.15 -0.04 7.32 6.92 2e83B1 PHE 7 H 0.22 0.33 -0.23 -0.55 8.34 8.11 2e83B1 PHE 7 HA -0.17 0.07 0.37 -0.75 4.62 4.13 2e83B1 PHE 7 HB2 0.04 0.10 0.08 -0.04 3.15 3.33 2e83B1 PHE 7 HB3 0.01 0.00 -0.01 -0.04 3.06 3.02 2e83B1 PHE 7 HD2 0.08 0.03 -0.15 -0.04 7.28 7.20 2e83B1 PHE 7 HE2 0.07 0.12 -0.18 -0.04 7.38 7.35 2e83B1 PHE 7 HZ 0.05 -0.01 -0.11 -0.04 7.32 7.20 2e83B1 GLU 8 H 0.12 0.37 -0.30 -0.55 8.60 8.25 2e83B1 GLU 8 HA 0.05 0.06 0.46 -0.75 4.29 4.11 2e83B1 GLU 8 HB2 0.09 0.14 0.12 -0.04 2.09 2.41 2e83B1 GLU 8 HB3 0.06 -0.04 -0.04 -0.04 1.99 1.92 2e83B1 GLU 8 HG2 0.11 0.13 -0.04 -0.04 2.34 2.50 2e83B1 GLU 8 HG3 0.08 -0.05 -0.04 -0.04 2.34 2.28 2e83B1 VAL 9 H -0.02 0.45 -0.22 -0.55 8.24 7.90 2e83B1 VAL 9 HA -0.00 -0.04 0.34 -0.75 4.13 3.67 2e83B1 VAL 9 HB -0.18 0.21 0.06 -0.04 2.12 2.16 2e83B1 VAL 9 HG13 -0.02 -0.02 -0.35 -0.04 0.97 0.54 2e83B1 VAL 9 HG23 0.17 0.02 -0.08 -0.04 0.95 1.02 2e83B1 LEU 10 H -0.25 0.32 -0.41 -0.55 8.37 7.48 2e83B1 LEU 10 HA -0.13 0.02 0.28 -0.75 4.35 3.77 2e83B1 LEU 10 HB2 -0.13 0.13 0.06 -0.04 1.64 1.66 2e83B1 LEU 10 HB3 -0.08 0.04 0.02 -0.04 1.64 1.57 2e83B1 LEU 10 HG -1.00 0.14 -0.05 -0.04 1.64 0.69 2e83B1 LEU 10 HD13 -0.24 -0.01 -0.10 -0.04 0.93 0.55 2e83B1 LEU 10 HD23 -0.32 0.01 -0.05 -0.04 0.89 0.49 2e83B1 LYS 11 H -0.02 0.33 -0.56 -0.55 8.42 7.61 2e83B1 LYS 11 HA 0.01 0.06 0.52 -0.75 4.32 4.15 2e83B1 LYS 11 HB2 0.01 0.15 0.07 -0.04 1.87 2.06 2e83B1 LYS 11 HB3 0.01 -0.10 0.12 -0.04 1.79 1.78 2e83B1 LYS 11 HG2 0.03 -0.04 0.00 -0.04 1.46 1.41 2e83B1 LYS 11 HG3 0.04 0.26 0.06 -0.04 1.46 1.77 2e83B1 LYS 11 HD2 0.03 -0.02 0.02 -0.04 1.69 1.69 2e83B1 LYS 11 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2e83B1 LYS 11 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2e83B1 LYS 11 HE3 0.07 0.03 -0.16 -0.04 2.99 2.89 2e83B1 ASN 12 H -0.01 0.48 -0.49 -0.55 8.53 7.96 2e83B1 ASN 12 HA 0.00 0.11 0.92 -0.75 4.76 5.03 2e83B1 ASN 12 HB2 0.00 0.14 0.06 -0.04 2.88 3.05 2e83B1 ASN 12 HB3 0.01 -0.09 0.08 -0.04 2.79 2.75 2e83B1 ASN 12 HD21 0.01 -0.02 -0.16 -0.04 7.03 6.82 2e83B1 ASN 12 HD22 0.01 0.23 -0.07 -0.04 7.74 7.87 2e83B1 GLU 13 H -0.00 0.07 0.17 -0.55 8.60 8.29 2e83B1 GLU 13 HA 0.01 0.01 0.50 -0.75 4.29 4.05 2e83B1 GLU 13 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2e83B1 GLU 13 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.99 2e83B1 GLU 13 HG2 -0.09 0.02 0.07 -0.04 2.34 2.31 2e83B1 GLU 13 HG3 -0.03 0.02 0.12 -0.04 2.34 2.41 2e83B1 GLY 14 H 0.17 0.11 0.37 -0.55 8.43 8.53 2e83B1 GLY 14 HA2 0.13 0.03 0.36 -0.51 4.01 4.01 2e83B1 GLY 14 HA3 0.08 0.24 0.59 -0.51 4.01 4.41 2e83B1 VAL 15 H 0.05 0.20 0.21 -0.55 8.24 8.16 2e83B1 VAL 15 HA -0.14 0.17 1.07 -0.75 4.13 4.47 2e83B1 VAL 15 HB -0.06 -0.02 0.16 -0.04 2.12 2.15 2e83B1 VAL 15 HG13 -0.25 0.02 -0.12 -0.04 0.97 0.57 2e83B1 VAL 15 HG23 -0.16 -0.01 -0.02 -0.04 0.95 0.72 2e83B1 VAL 16 H -0.12 0.74 0.41 -0.55 8.24 8.72 2e83B1 VAL 16 HA -0.02 0.24 0.96 -0.75 4.13 4.56 2e83B1 VAL 16 HB -0.04 -0.13 -0.00 -0.04 2.12 1.90 2e83B1 VAL 16 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 2e83B1 VAL 16 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 2e83B1 ALA 17 H -0.02 0.63 0.41 -0.55 8.40 8.88 2e83B1 ALA 17 HA -0.08 0.32 1.14 -0.75 4.34 4.97 2e83B1 ALA 17 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 2e83B1 ILE 18 H -0.06 0.68 0.35 -0.55 8.25 8.67 2e83B1 ILE 18 HA -0.01 0.36 1.16 -0.75 4.18 4.94 2e83B1 ILE 18 HB -0.02 -0.11 0.03 -0.04 1.89 1.75 2e83B1 ILE 18 HG12 -0.01 0.08 -0.20 -0.04 1.49 1.32 2e83B1 ILE 18 HG13 -0.02 -0.10 -0.52 -0.04 1.21 0.52 2e83B1 ILE 18 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 2e83B1 ILE 18 HD13 -0.01 -0.01 -0.23 -0.04 0.88 0.59 2e83B1 ALA 19 H -0.00 0.74 0.40 -0.55 8.40 8.98 2e83B1 ALA 19 HA -0.02 0.30 1.10 -0.75 4.34 4.96 2e83B1 ALA 19 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.44 2e83B1 THR 20 H 0.04 0.47 0.37 -0.55 8.28 8.62 2e83B1 THR 20 HA 0.04 0.31 0.92 -0.75 4.39 4.90 2e83B1 THR 20 HB 0.07 0.10 0.02 -0.04 4.32 4.47 2e83B1 THR 20 HG23 0.09 0.02 -0.22 -0.04 1.22 1.07 2e83B1 GLN 21 H 0.04 0.33 0.14 -0.55 8.47 8.43 2e83B1 GLN 21 HA 0.03 0.05 0.82 -0.75 4.36 4.51 2e83B1 GLN 21 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 2e83B1 GLN 21 HB3 0.03 0.05 0.18 -0.04 2.02 2.23 2e83B1 GLN 21 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.30 2e83B1 GLN 21 HG3 0.02 0.17 -0.23 -0.04 2.39 2.31 2e83B1 GLN 21 HE21 0.02 -0.17 -0.14 -0.04 6.97 6.63 2e83B1 GLN 21 HE22 0.02 0.54 -0.02 -0.04 7.69 8.19 2e83B1 GLY 22 H 0.04 0.37 0.19 -0.55 8.43 8.48 2e83B1 GLY 22 HA2 0.01 0.13 0.74 -0.51 4.01 4.38 2e83B1 GLY 22 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 2e83B1 GLU 23 H -0.01 0.09 0.11 -0.55 8.60 8.24 2e83B1 GLU 23 HA -0.00 0.15 0.40 -0.75 4.29 4.08 2e83B1 GLU 23 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 2e83B1 GLU 23 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 2e83B1 GLU 23 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 2e83B1 GLU 23 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.30 2e83B1 ASP 24 H -0.00 0.05 -0.20 -0.55 8.40 7.70 2e83B1 ASP 24 HA 0.00 0.22 0.84 -0.75 4.63 4.94 2e83B1 ASP 24 HB2 -0.00 -0.01 -0.09 -0.04 2.71 2.57 2e83B1 ASP 24 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.74 2e83B1 GLY 25 H 0.01 0.27 -0.27 -0.55 8.43 7.89 2e83B1 GLY 25 HA2 0.01 0.02 0.28 -0.51 4.01 3.82 2e83B1 GLY 25 HA3 0.02 0.24 0.91 -0.51 4.01 4.67 2e83B1 PRO 26 HA 0.05 0.14 0.73 -0.51 4.44 4.84 2e83B1 PRO 26 HB2 0.02 0.05 0.02 -0.04 2.28 2.34 2e83B1 PRO 26 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2e83B1 PRO 26 HG2 0.02 0.02 0.03 -0.04 2.03 2.05 2e83B1 PRO 26 HG3 0.01 0.03 0.05 -0.04 2.03 2.09 2e83B1 PRO 26 HD2 0.02 0.12 0.23 -0.04 3.68 4.00 2e83B1 PRO 26 HD3 0.02 0.11 0.17 -0.04 3.65 3.90 2e83B1 HIS 27 H 0.11 0.60 0.36 -0.55 8.41 8.93 2e83B1 HIS 27 HA 0.00 0.20 0.63 -0.75 4.63 4.71 2e83B1 HIS 27 HB2 0.01 0.04 -0.08 -0.04 3.26 3.19 2e83B1 HIS 27 HB3 0.01 -0.04 -0.05 -0.04 3.20 3.08 2e83B1 HIS 27 HD2 0.02 -0.08 -0.18 -0.04 6.97 6.68 2e83B1 HIS 27 HE1 -0.00 0.04 0.04 -0.04 7.75 7.78 2e83B1 LEU 28 H -0.85 0.23 0.12 -0.55 8.37 7.31 2e83B1 LEU 28 HA -0.16 0.32 0.96 -0.75 4.35 4.72 2e83B1 LEU 28 HB2 -0.09 0.01 -0.30 -0.04 1.64 1.22 2e83B1 LEU 28 HB3 -0.15 -0.02 0.05 -0.04 1.64 1.48 2e83B1 LEU 28 HG -0.10 0.02 -0.17 -0.04 1.64 1.34 2e83B1 LEU 28 HD13 -0.06 0.02 -0.19 -0.04 0.93 0.66 2e83B1 LEU 28 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.70 2e83B1 VAL 29 H -0.13 0.60 0.35 -0.55 8.24 8.50 2e83B1 VAL 29 HA -0.16 0.18 0.90 -0.75 4.13 4.30 2e83B1 VAL 29 HB -0.05 -0.04 0.21 -0.04 2.12 2.19 2e83B1 VAL 29 HG13 -0.11 -0.04 -0.14 -0.04 0.97 0.65 2e83B1 VAL 29 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 2e83B1 ASN 30 H -0.12 0.14 0.25 -0.55 8.53 8.26 2e83B1 ASN 30 HA -0.14 0.42 1.21 -0.75 4.76 5.50 2e83B1 ASN 30 HB2 -0.28 -0.09 0.07 -0.04 2.88 2.53 2e83B1 ASN 30 HB3 -0.34 0.09 0.14 -0.04 2.79 2.64 2e83B1 ASN 30 HD21 -0.12 -0.07 -0.17 -0.04 7.03 6.63 2e83B1 ASN 30 HD22 -0.14 0.44 -0.04 -0.04 7.74 7.95 2e83B1 VAL 31 H -0.16 0.46 0.32 -0.55 8.24 8.31 2e83B1 VAL 31 HA -0.26 0.10 0.29 -0.75 4.13 3.51 2e83B1 VAL 31 HB 0.11 -0.03 0.20 -0.04 2.12 2.36 2e83B1 VAL 31 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2e83B1 VAL 31 HG23 0.01 0.01 -0.20 -0.04 0.95 0.74 2e83B1 TRP 32 H -0.29 0.15 0.20 -0.55 7.97 7.49 2e83B1 TRP 32 HA -0.17 0.28 1.03 -0.75 4.62 5.00 2e83B1 TRP 32 HB2 -0.96 -0.01 0.15 -0.04 3.23 2.36 2e83B1 TRP 32 HB3 -0.27 -0.04 0.17 -0.04 3.23 3.06 2e83B1 TRP 32 HD1 -1.22 0.02 0.06 -0.04 7.22 6.03 2e83B1 TRP 32 HE1 -0.13 0.02 0.00 -0.04 10.20 10.05 2e83B1 TRP 32 HE3 -0.11 0.21 0.10 -0.04 7.59 7.75 2e83B1 TRP 32 HZ2 -0.07 0.01 -0.01 -0.04 7.44 7.33 2e83B1 TRP 32 HZ3 -0.06 -0.03 -0.08 -0.04 7.13 6.92 2e83B1 TRP 32 HH2 -0.05 0.01 -0.02 -0.04 7.19 7.09 2e83B1 ASN 33 H 0.20 0.60 0.33 -0.55 8.53 9.12 2e83B1 ASN 33 HA 0.04 0.02 0.37 -0.75 4.76 4.43 2e83B1 ASN 33 HB2 0.08 -0.18 0.26 -0.04 2.88 3.00 2e83B1 ASN 33 HB3 0.01 0.22 0.02 -0.04 2.79 2.99 2e83B1 ASN 33 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 2e83B1 ASN 33 HD22 0.00 0.48 -0.12 -0.04 7.74 8.06 2e83B1 SER 34 H 0.13 -0.03 -0.17 -0.55 8.46 7.85 2e83B1 SER 34 HA 0.11 0.27 0.29 -0.75 4.49 4.41 2e83B1 SER 34 HB2 0.12 0.05 0.09 -0.04 3.95 4.17 2e83B1 SER 34 HB3 0.06 -0.00 0.04 -0.04 3.93 3.98 2e83B1 TYR 35 H 0.34 0.28 -0.52 -0.55 8.29 7.85 2e83B1 TYR 35 HA 0.40 0.09 0.57 -0.75 4.56 4.85 2e83B1 TYR 35 HB2 0.16 0.15 0.17 -0.04 3.06 3.50 2e83B1 TYR 35 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.03 2e83B1 TYR 35 HD2 0.23 0.03 -0.09 -0.04 7.15 7.28 2e83B1 TYR 35 HE2 0.35 0.01 0.01 -0.04 6.85 7.17 2e83B1 LEU 36 H 0.18 0.33 -0.14 -0.55 8.37 8.20 2e83B1 LEU 36 HA 0.11 0.11 0.41 -0.75 4.35 4.22 2e83B1 LEU 36 HB2 0.05 0.18 0.13 -0.04 1.64 1.97 2e83B1 LEU 36 HB3 0.08 -0.06 -0.14 -0.04 1.64 1.47 2e83B1 LEU 36 HG 0.07 -0.02 -0.14 -0.04 1.64 1.52 2e83B1 LEU 36 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2e83B1 LEU 36 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 2e83B1 LYS 37 H 0.08 0.62 0.38 -0.55 8.42 8.95 2e83B1 LYS 37 HA 0.09 0.14 0.88 -0.75 4.32 4.68 2e83B1 LYS 37 HB2 0.08 0.11 0.04 -0.04 1.87 2.05 2e83B1 LYS 37 HB3 0.05 -0.06 0.16 -0.04 1.79 1.90 2e83B1 LYS 37 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.38 2e83B1 LYS 37 HG3 0.05 -0.02 -0.29 -0.04 1.46 1.16 2e83B1 LYS 37 HD2 0.05 0.00 0.10 -0.04 1.69 1.80 2e83B1 LYS 37 HD3 0.03 0.05 0.04 -0.04 1.68 1.76 2e83B1 LYS 37 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2e83B1 LYS 37 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 2e83B1 VAL 38 H 0.13 0.20 0.10 -0.55 8.24 8.11 2e83B1 VAL 38 HA 0.10 0.31 1.07 -0.75 4.13 4.85 2e83B1 VAL 38 HB 0.37 -0.03 0.09 -0.04 2.12 2.50 2e83B1 VAL 38 HG13 0.25 0.00 -0.17 -0.04 0.97 1.01 2e83B1 VAL 38 HG23 0.19 -0.00 -0.15 -0.04 0.95 0.94 2e83B1 LEU 39 H 0.06 0.68 0.31 -0.55 8.37 8.88 2e83B1 LEU 39 HA 0.04 0.14 0.89 -0.75 4.35 4.66 2e83B1 LEU 39 HB2 0.02 0.03 -0.00 -0.04 1.64 1.65 2e83B1 LEU 39 HB3 0.02 -0.05 0.08 -0.04 1.64 1.64 2e83B1 LEU 39 HG 0.03 0.05 -0.26 -0.04 1.64 1.42 2e83B1 LEU 39 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2e83B1 LEU 39 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 2e83B1 ASP 40 H 0.02 0.10 0.13 -0.55 8.40 8.10 2e83B1 ASP 40 HA 0.02 0.04 0.48 -0.75 4.63 4.43 2e83B1 ASP 40 HB2 0.01 -0.01 0.10 -0.04 2.71 2.76 2e83B1 ASP 40 HB3 0.01 0.04 0.13 -0.04 2.70 2.83 2e83B1 GLY 41 H 0.01 0.13 0.19 -0.55 8.43 8.21 2e83B1 GLY 41 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 2e83B1 GLY 41 HA3 0.00 0.13 0.61 -0.51 4.01 4.24 2e83B1 ASN 42 H 0.01 0.03 0.00 -0.55 8.53 8.02 2e83B1 ASN 42 HA -0.02 0.01 0.31 -0.75 4.76 4.30 2e83B1 ASN 42 HB2 -0.02 0.20 -0.00 -0.04 2.88 3.01 2e83B1 ASN 42 HB3 -0.05 -0.03 0.24 -0.04 2.79 2.91 2e83B1 ASN 42 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 2e83B1 ASN 42 HD22 -0.01 0.07 -0.11 -0.04 7.74 7.64 2e83B1 ARG 43 H 0.01 0.39 -0.17 -0.55 8.46 8.13 2e83B1 ARG 43 HA -0.02 0.33 1.01 -0.75 4.34 4.91 2e83B1 ARG 43 HB2 0.01 -0.03 -0.05 -0.04 1.90 1.79 2e83B1 ARG 43 HB3 0.00 -0.03 -0.16 -0.04 1.80 1.56 2e83B1 ARG 43 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.41 2e83B1 ARG 43 HG3 -0.00 0.16 -0.40 -0.04 1.67 1.39 2e83B1 ARG 43 HD2 0.00 -0.08 -0.13 -0.04 3.22 2.98 2e83B1 ARG 43 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.05 2e83B1 ILE 44 H -0.02 0.77 0.34 -0.55 8.25 8.79 2e83B1 ILE 44 HA 0.04 0.21 0.97 -0.75 4.18 4.65 2e83B1 ILE 44 HB -0.01 -0.03 0.11 -0.04 1.89 1.93 2e83B1 ILE 44 HG12 0.04 0.02 -0.14 -0.04 1.49 1.37 2e83B1 ILE 44 HG13 -0.06 -0.01 -0.27 -0.04 1.21 0.82 2e83B1 ILE 44 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.72 2e83B1 ILE 44 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.60 2e83B1 VAL 45 H 0.04 0.76 0.31 -0.55 8.24 8.80 2e83B1 VAL 45 HA -0.02 0.34 1.11 -0.75 4.13 4.80 2e83B1 VAL 45 HB 0.02 0.02 0.10 -0.04 2.12 2.21 2e83B1 VAL 45 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 2e83B1 VAL 45 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.69 2e83B1 VAL 46 H -0.04 0.59 0.31 -0.55 8.24 8.54 2e83B1 VAL 46 HA 0.01 0.31 0.91 -0.75 4.13 4.61 2e83B1 VAL 46 HB 0.04 0.02 -0.00 -0.04 2.12 2.14 2e83B1 VAL 46 HG13 0.04 -0.01 -0.32 -0.04 0.97 0.64 2e83B1 VAL 46 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.76 2e83B1 PRO 47 HA -0.17 0.16 0.70 -0.51 4.44 4.62 2e83B1 PRO 47 HB2 -1.03 -0.03 -0.02 -0.04 2.28 1.16 2e83B1 PRO 47 HB3 -0.84 0.10 0.15 -0.04 2.02 1.40 2e83B1 PRO 47 HG2 -0.17 -0.07 0.15 -0.04 2.03 1.91 2e83B1 PRO 47 HG3 -2.13 0.07 0.13 -0.04 2.03 0.05 2e83B1 PRO 47 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 2e83B1 PRO 47 HD3 -0.21 0.36 0.20 -0.04 3.65 3.96 2e83B1 VAL 48 H 0.03 0.69 0.37 -0.55 8.24 8.78 2e83B1 VAL 48 HA 0.20 0.07 0.82 -0.75 4.13 4.46 2e83B1 VAL 48 HB 0.19 -0.02 0.04 -0.04 2.12 2.28 2e83B1 VAL 48 HG13 0.19 -0.01 -0.35 -0.04 0.97 0.76 2e83B1 VAL 48 HG23 0.14 0.00 -0.26 -0.04 0.95 0.79 2e83B1 GLY 49 H 0.32 0.04 0.08 -0.55 8.43 8.33 2e83B1 GLY 49 HA2 0.39 0.27 0.96 -0.51 4.01 5.12 2e83B1 GLY 49 HA3 0.37 0.01 0.31 -0.51 4.01 4.18 2e83B1 GLY 50 H 0.10 0.02 0.10 -0.55 8.43 8.10 2e83B1 GLY 50 HA2 0.13 0.25 0.80 -0.51 4.01 4.69 2e83B1 GLY 50 HA3 0.08 -0.06 0.45 -0.51 4.01 3.98 2e83B1 MET 51 H 0.07 0.14 0.16 -0.55 8.47 8.29 2e83B1 MET 51 HA 0.09 -0.05 0.33 -0.75 4.52 4.14 2e83B1 MET 51 HB2 0.13 0.23 -0.33 -0.04 2.15 2.14 2e83B1 MET 51 HB3 0.20 -0.02 0.09 -0.04 2.03 2.27 2e83B1 MET 51 HG2 0.09 -0.02 0.03 -0.04 2.63 2.68 2e83B1 MET 51 HG3 0.10 -0.09 -0.11 -0.04 2.56 2.42 2e83B1 MET 51 HE3 0.05 0.02 -0.09 -0.04 2.10 2.05 2e83B1 HIS 52 H 0.11 0.07 -0.32 -0.55 8.41 7.73 2e83B1 HIS 52 HA -0.08 0.21 0.48 -0.75 4.63 4.49 2e83B1 HIS 52 HB2 -0.01 -0.08 0.06 -0.04 3.26 3.19 2e83B1 HIS 52 HB3 -0.04 0.05 -0.03 -0.04 3.20 3.13 2e83B1 HIS 52 HD2 0.02 -0.11 -0.02 -0.04 6.97 6.81 2e83B1 HIS 52 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 2e83B1 LYS 53 H 0.07 0.04 -0.08 -0.55 8.42 7.90 2e83B1 LYS 53 HA -0.04 0.16 0.47 -0.75 4.32 4.16 2e83B1 LYS 53 HB2 -0.09 0.03 0.08 -0.04 1.87 1.84 2e83B1 LYS 53 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.60 2e83B1 LYS 53 HG2 -0.33 0.01 -0.18 -0.04 1.46 0.93 2e83B1 LYS 53 HG3 -0.17 0.03 0.02 -0.04 1.46 1.30 2e83B1 LYS 53 HD2 -0.29 0.01 -0.00 -0.04 1.69 1.37 2e83B1 LYS 53 HD3 -1.28 -0.01 -0.03 -0.04 1.68 0.33 2e83B1 LYS 53 HE2 -0.29 -0.01 -0.05 -0.04 2.99 2.60 2e83B1 LYS 53 HE3 -0.17 0.01 -0.02 -0.04 2.99 2.77 2e83B1 THR 54 H 0.11 -0.03 -0.27 -0.55 8.28 7.54 2e83B1 THR 54 HA 0.15 0.07 0.31 -0.75 4.39 4.17 2e83B1 THR 54 HB 0.16 0.04 0.02 -0.04 4.32 4.50 2e83B1 THR 54 HG23 0.22 0.03 -0.22 -0.04 1.22 1.21 2e83B1 GLU 55 H -0.11 0.48 -0.35 -0.55 8.60 8.07 2e83B1 GLU 55 HA -0.49 0.03 0.32 -0.75 4.29 3.40 2e83B1 GLU 55 HB2 -0.95 0.09 0.07 -0.04 2.09 1.25 2e83B1 GLU 55 HB3 -0.38 0.06 0.10 -0.04 1.99 1.73 2e83B1 GLU 55 HG2 -0.45 -0.00 -0.18 -0.04 2.34 1.66 2e83B1 GLU 55 HG3 -1.62 -0.05 -0.02 -0.04 2.34 0.61 2e83B1 ALA 56 H -0.09 0.41 -0.22 -0.55 8.40 7.96 2e83B1 ALA 56 HA -0.06 0.04 0.45 -0.75 4.34 4.02 2e83B1 ALA 56 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2e83B1 ASN 57 H -0.00 0.43 -0.23 -0.55 8.53 8.18 2e83B1 ASN 57 HA 0.01 0.03 0.48 -0.75 4.76 4.53 2e83B1 ASN 57 HB2 0.06 0.06 0.09 -0.04 2.88 3.05 2e83B1 ASN 57 HB3 0.05 0.09 -0.06 -0.04 2.79 2.82 2e83B1 ASN 57 HD21 0.01 -0.09 -0.21 -0.04 7.03 6.70 2e83B1 ASN 57 HD22 0.12 -0.08 -0.28 -0.04 7.74 7.46 2e83B1 VAL 58 H 0.06 0.47 -0.16 -0.55 8.24 8.06 2e83B1 VAL 58 HA 0.08 0.34 0.35 -0.75 4.13 4.14 2e83B1 VAL 58 HB 0.22 0.05 0.06 -0.04 2.12 2.41 2e83B1 VAL 58 HG13 0.20 -0.04 -0.21 -0.04 0.97 0.87 2e83B1 VAL 58 HG23 0.23 0.03 -0.07 -0.04 0.95 1.10 2e83B1 ALA 59 H 0.00 0.38 -0.38 -0.55 8.40 7.87 2e83B1 ALA 59 HA 0.03 -0.01 0.37 -0.75 4.34 3.97 2e83B1 ALA 59 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2e83B1 ARG 60 H 0.01 0.33 -0.36 -0.55 8.46 7.89 2e83B1 ARG 60 HA 0.01 0.06 0.70 -0.75 4.34 4.35 2e83B1 ARG 60 HB2 0.01 0.15 0.15 -0.04 1.90 2.17 2e83B1 ARG 60 HB3 0.01 -0.08 0.05 -0.04 1.80 1.73 2e83B1 ARG 60 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.56 2e83B1 ARG 60 HG3 -0.00 0.19 0.05 -0.04 1.67 1.86 2e83B1 ARG 60 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2e83B1 ARG 60 HD3 -0.01 -0.07 -0.02 -0.04 3.22 3.09 2e83B1 ASP 61 H 0.03 0.63 0.00 -0.55 8.40 8.51 2e83B1 ASP 61 HA 0.02 0.03 0.78 -0.75 4.63 4.71 2e83B1 ASP 61 HB2 0.02 0.03 -0.10 -0.04 2.71 2.62 2e83B1 ASP 61 HB3 0.03 0.05 0.19 -0.04 2.70 2.92 2e83B1 GLU 62 H 0.03 0.11 0.14 -0.55 8.60 8.33 2e83B1 GLU 62 HA 0.06 0.20 0.45 -0.75 4.29 4.24 2e83B1 GLU 62 HB2 0.03 -0.00 0.25 -0.04 2.09 2.33 2e83B1 GLU 62 HB3 0.03 0.09 0.16 -0.04 1.99 2.24 2e83B1 GLU 62 HG2 0.02 -0.03 0.12 -0.04 2.34 2.41 2e83B1 GLU 62 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.15 2e83B1 ARG 63 H 0.02 -0.00 -0.32 -0.55 8.46 7.61 2e83B1 ARG 63 HA 0.01 0.18 0.61 -0.75 4.34 4.39 2e83B1 ARG 63 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 2e83B1 ARG 63 HB3 0.01 0.03 0.02 -0.04 1.80 1.83 2e83B1 ARG 63 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 2e83B1 ARG 63 HG3 0.01 -0.09 0.05 -0.04 1.67 1.59 2e83B1 ARG 63 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2e83B1 ARG 63 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2e83B1 VAL 64 H 0.01 0.66 0.48 -0.55 8.24 8.84 2e83B1 VAL 64 HA 0.02 0.24 1.03 -0.75 4.13 4.67 2e83B1 VAL 64 HB 0.02 0.05 0.08 -0.04 2.12 2.23 2e83B1 VAL 64 HG13 0.04 0.02 -0.23 -0.04 0.97 0.76 2e83B1 VAL 64 HG23 -0.00 -0.02 -0.27 -0.04 0.95 0.62 2e83B1 LEU 65 H 0.01 0.48 0.37 -0.55 8.37 8.69 2e83B1 LEU 65 HA 0.01 0.35 1.07 -0.75 4.35 5.02 2e83B1 LEU 65 HB2 0.01 -0.07 0.14 -0.04 1.64 1.67 2e83B1 LEU 65 HB3 0.01 -0.00 0.05 -0.04 1.64 1.65 2e83B1 LEU 65 HG 0.01 0.05 0.03 -0.04 1.64 1.69 2e83B1 LEU 65 HD13 0.01 -0.02 -0.37 -0.04 0.93 0.50 2e83B1 LEU 65 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2e83B1 MET 66 H 0.02 0.64 0.40 -0.55 8.47 8.98 2e83B1 MET 66 HA 0.01 0.42 1.15 -0.75 4.52 5.34 2e83B1 MET 66 HB2 0.01 0.00 -0.11 -0.04 2.15 2.01 2e83B1 MET 66 HB3 0.02 -0.07 0.05 -0.04 2.03 1.99 2e83B1 MET 66 HG2 0.06 -0.05 -0.38 -0.04 2.63 2.22 2e83B1 MET 66 HG3 0.02 0.08 -0.04 -0.04 2.56 2.58 2e83B1 MET 66 HE3 0.02 -0.00 -0.19 -0.04 2.10 1.88 2e83B1 THR 67 H 0.01 0.49 0.41 -0.55 8.28 8.65 2e83B1 THR 67 HA 0.08 0.45 1.12 -0.75 4.39 5.29 2e83B1 THR 67 HB 0.03 -0.00 0.15 -0.04 4.32 4.46 2e83B1 THR 67 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.18 2e83B1 LEU 68 H 0.11 0.42 0.41 -0.55 8.37 8.77 2e83B1 LEU 68 HA 0.03 0.18 0.54 -0.75 4.35 4.35 2e83B1 LEU 68 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 2e83B1 LEU 68 HB3 0.04 0.07 -0.10 -0.04 1.64 1.61 2e83B1 LEU 68 HG 0.08 -0.03 -0.28 -0.04 1.64 1.37 2e83B1 LEU 68 HD13 -0.20 0.02 -0.15 -0.04 0.93 0.57 2e83B1 LEU 68 HD23 0.23 -0.00 -0.16 -0.04 0.89 0.92 2e83B1 GLY 69 H 0.04 0.33 0.24 -0.55 8.43 8.48 2e83B1 GLY 69 HA2 0.10 0.03 0.56 -0.51 4.01 4.19 2e83B1 GLY 69 HA3 0.04 0.09 0.56 -0.51 4.01 4.20 2e83B1 SER 70 H 0.03 0.62 0.36 -0.55 8.46 8.93 2e83B1 SER 70 HA 0.02 0.11 0.60 -0.75 4.49 4.46 2e83B1 SER 70 HB2 0.02 0.33 -0.00 -0.04 3.95 4.25 2e83B1 SER 70 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 2e83B1 ARG 71 H 0.02 0.23 0.18 -0.55 8.46 8.33 2e83B1 ARG 71 HA 0.01 0.10 0.60 -0.75 4.34 4.30 2e83B1 ARG 71 HB2 0.01 -0.00 0.12 -0.04 1.90 1.98 2e83B1 ARG 71 HB3 0.01 0.05 0.03 -0.04 1.80 1.84 2e83B1 ARG 71 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2e83B1 ARG 71 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 2e83B1 ARG 71 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2e83B1 ARG 71 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 2e83B1 LYS 72 H 0.02 0.04 -0.36 -0.55 8.42 7.56 2e83B1 LYS 72 HA 0.01 0.18 0.49 -0.75 4.32 4.25 2e83B1 LYS 72 HB2 0.01 0.03 0.01 -0.04 1.87 1.88 2e83B1 LYS 72 HB3 0.01 0.04 0.11 -0.04 1.79 1.92 2e83B1 LYS 72 HG2 0.01 0.05 -0.06 -0.04 1.46 1.41 2e83B1 LYS 72 HG3 0.01 -0.11 -0.02 -0.04 1.46 1.30 2e83B1 LYS 72 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 2e83B1 LYS 72 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2e83B1 LYS 72 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2e83B1 LYS 72 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2e83B1 VAL 73 H 0.02 0.26 -0.35 -0.55 8.24 7.62 2e83B1 VAL 73 HA 0.03 0.18 0.86 -0.75 4.13 4.44 2e83B1 VAL 73 HB 0.05 -0.03 -0.00 -0.04 2.12 2.10 2e83B1 VAL 73 HG13 0.07 0.06 -0.14 -0.04 0.97 0.92 2e83B1 VAL 73 HG23 0.03 -0.02 -0.37 -0.04 0.95 0.55 2e83B1 ALA 74 H 0.03 0.14 0.08 -0.55 8.40 8.10 2e83B1 ALA 74 HA 0.01 -0.08 0.41 -0.75 4.34 3.92 2e83B1 ALA 74 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 2e83B1 GLY 75 H -0.00 0.51 0.23 -0.55 8.43 8.62 2e83B1 GLY 75 HA2 -0.03 0.14 0.75 -0.51 4.01 4.36 2e83B1 GLY 75 HA3 -0.03 0.04 0.45 -0.51 4.01 3.96 2e83B1 ARG 76 H -0.03 0.03 0.16 -0.55 8.46 8.07 2e83B1 ARG 76 HA -0.01 0.15 0.46 -0.75 4.34 4.19 2e83B1 ARG 76 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.86 2e83B1 ARG 76 HB3 -0.01 0.04 0.06 -0.04 1.80 1.85 2e83B1 ARG 76 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 2e83B1 ARG 76 HG3 -0.04 0.02 0.04 -0.04 1.67 1.66 2e83B1 ARG 76 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2e83B1 ARG 76 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 2e83B1 ASN 77 H -0.01 0.03 -0.22 -0.55 8.53 7.78 2e83B1 ASN 77 HA -0.01 0.23 0.84 -0.75 4.76 5.07 2e83B1 ASN 77 HB2 -0.01 -0.05 0.01 -0.04 2.88 2.78 2e83B1 ASN 77 HB3 -0.01 0.02 0.18 -0.04 2.79 2.95 2e83B1 ASN 77 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 2e83B1 ASN 77 HD22 -0.02 -0.09 -0.14 -0.04 7.74 7.45 2e83B1 GLY 78 H -0.01 0.27 -0.13 -0.55 8.43 8.01 2e83B1 GLY 78 HA2 -0.00 0.03 0.22 -0.51 4.01 3.75 2e83B1 GLY 78 HA3 -0.00 0.21 0.75 -0.51 4.01 4.46 2e83B1 PRO 79 HA 0.00 -0.04 0.51 -0.51 4.44 4.41 2e83B1 PRO 79 HB2 0.00 0.14 0.04 -0.04 2.28 2.42 2e83B1 PRO 79 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2e83B1 PRO 79 HG2 0.00 0.04 0.15 -0.04 2.03 2.17 2e83B1 PRO 79 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2e83B1 PRO 79 HD2 -0.00 0.13 0.25 -0.04 3.68 4.01 2e83B1 PRO 79 HD3 0.00 0.10 0.17 -0.04 3.65 3.88 2e83B1 GLY 80 H 0.01 0.17 -0.07 -0.55 8.43 7.99 2e83B1 GLY 80 HA2 0.01 0.10 0.59 -0.51 4.01 4.20 2e83B1 GLY 80 HA3 -0.00 0.08 0.78 -0.51 4.01 4.36 2e83B1 THR 81 H 0.01 0.44 0.34 -0.55 8.28 8.52 2e83B1 THR 81 HA -0.05 0.04 0.56 -0.75 4.39 4.19 2e83B1 THR 81 HB -0.03 0.08 -0.43 -0.04 4.32 3.90 2e83B1 THR 81 HG23 0.04 0.01 -0.27 -0.04 1.22 0.97 2e83B1 GLY 82 H -0.19 0.26 0.26 -0.55 8.43 8.21 2e83B1 GLY 82 HA2 0.11 0.09 0.57 -0.51 4.01 4.26 2e83B1 GLY 82 HA3 0.00 0.08 0.54 -0.51 4.01 4.12 2e83B1 PHE 83 H 0.20 0.60 0.44 -0.55 8.34 9.03 2e83B1 PHE 83 HA 0.03 0.24 1.18 -0.75 4.62 5.32 2e83B1 PHE 83 HB2 0.14 -0.01 0.01 -0.04 3.15 3.25 2e83B1 PHE 83 HB3 0.07 0.04 -0.16 -0.04 3.06 2.96 2e83B1 PHE 83 HD2 0.06 -0.00 -0.34 -0.04 7.28 6.95 2e83B1 PHE 83 HE2 0.06 0.05 -0.26 -0.04 7.38 7.19 2e83B1 PHE 83 HZ 0.09 -0.10 -0.17 -0.04 7.32 7.11 2e83B1 LEU 84 H 0.09 0.62 0.39 -0.55 8.37 8.93 2e83B1 LEU 84 HA 0.07 0.29 1.04 -0.75 4.35 5.00 2e83B1 LEU 84 HB2 0.03 -0.01 0.12 -0.04 1.64 1.73 2e83B1 LEU 84 HB3 0.03 -0.03 0.22 -0.04 1.64 1.82 2e83B1 LEU 84 HG 0.03 -0.02 -0.33 -0.04 1.64 1.28 2e83B1 LEU 84 HD13 0.02 0.03 0.01 -0.04 0.93 0.94 2e83B1 LEU 84 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2e83B1 ILE 85 H 0.05 0.89 0.38 -0.55 8.25 9.03 2e83B1 ILE 85 HA 0.00 0.24 1.08 -0.75 4.18 4.75 2e83B1 ILE 85 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 2e83B1 ILE 85 HG12 0.09 0.02 -0.21 -0.04 1.49 1.35 2e83B1 ILE 85 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.02 2e83B1 ILE 85 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.67 2e83B1 ILE 85 HD13 -0.14 0.01 -0.13 -0.04 0.88 0.58 2e83B1 ARG 86 H -0.01 0.55 0.36 -0.55 8.46 8.80 2e83B1 ARG 86 HA -0.00 0.33 1.12 -0.75 4.34 5.04 2e83B1 ARG 86 HB2 -0.00 -0.08 0.15 -0.04 1.90 1.92 2e83B1 ARG 86 HB3 -0.00 0.05 0.09 -0.04 1.80 1.90 2e83B1 ARG 86 HG2 0.01 0.06 -0.00 -0.04 1.67 1.69 2e83B1 ARG 86 HG3 0.01 -0.07 -0.27 -0.04 1.67 1.30 2e83B1 ARG 86 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2e83B1 ARG 86 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2e83B1 GLY 87 H -0.01 0.62 0.36 -0.55 8.43 8.86 2e83B1 GLY 87 HA2 -0.02 0.03 0.68 -0.51 4.01 4.20 2e83B1 GLY 87 HA3 -0.02 0.07 0.23 -0.51 4.01 3.78 2e83B1 SER 88 H -0.01 0.50 0.33 -0.55 8.46 8.73 2e83B1 SER 88 HA 0.01 0.27 0.95 -0.75 4.49 4.96 2e83B1 SER 88 HB2 0.01 0.05 0.05 -0.04 3.95 4.01 2e83B1 SER 88 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2e83B1 ALA 89 H 0.02 0.55 0.37 -0.55 8.40 8.80 2e83B1 ALA 89 HA -0.04 0.32 1.03 -0.75 4.34 4.89 2e83B1 ALA 89 HB3 -0.01 -0.02 -0.04 -0.04 1.41 1.30 2e83B1 ALA 90 H -0.10 0.53 0.37 -0.55 8.40 8.66 2e83B1 ALA 90 HA 0.11 0.13 0.55 -0.75 4.34 4.38 2e83B1 ALA 90 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 2e83B1 PHE 91 H 0.27 0.21 0.11 -0.55 8.34 8.38 2e83B1 PHE 91 HA 0.02 0.32 1.09 -0.75 4.62 5.29 2e83B1 PHE 91 HB2 -0.00 -0.01 0.12 -0.04 3.15 3.22 2e83B1 PHE 91 HB3 -0.00 0.04 -0.07 -0.04 3.06 2.98 2e83B1 PHE 91 HD2 0.00 -0.00 -0.20 -0.04 7.28 7.04 2e83B1 PHE 91 HE2 0.00 0.01 -0.18 -0.04 7.38 7.17 2e83B1 PHE 91 HZ 0.01 -0.06 -0.24 -0.04 7.32 6.98 2e83B1 ARG 92 H 0.06 0.72 0.32 -0.55 8.46 9.00 2e83B1 ARG 92 HA 0.04 0.15 0.91 -0.75 4.34 4.69 2e83B1 ARG 92 HB2 0.09 0.03 0.01 -0.04 1.90 1.99 2e83B1 ARG 92 HB3 0.08 0.00 0.03 -0.04 1.80 1.86 2e83B1 ARG 92 HG2 0.03 -0.01 -0.26 -0.04 1.67 1.40 2e83B1 ARG 92 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.55 2e83B1 ARG 92 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 2e83B1 ARG 92 HD3 0.03 0.01 0.04 -0.04 3.22 3.27 2e83B1 THR 93 H -0.08 0.07 0.22 -0.55 8.28 7.95 2e83B1 THR 93 HA -0.71 0.21 0.91 -0.75 4.39 4.05 2e83B1 THR 93 HB -0.31 0.04 0.17 -0.04 4.32 4.18 2e83B1 THR 93 HG23 -0.09 0.06 -0.10 -0.04 1.22 1.05 2e83B1 ASP 94 H -0.09 0.11 0.22 -0.55 8.40 8.09 2e83B1 ASP 94 HA -0.03 0.15 0.14 -0.75 4.63 4.14 2e83B1 ASP 94 HB2 -0.01 -0.05 0.19 -0.04 2.71 2.80 2e83B1 ASP 94 HB3 -0.11 0.19 0.09 -0.04 2.70 2.84 2e83B1 GLY 95 H 0.09 0.17 0.09 -0.55 8.43 8.23 2e83B1 GLY 95 HA2 0.05 0.11 0.35 -0.51 4.01 4.00 2e83B1 GLY 95 HA3 0.05 0.17 0.61 -0.51 4.01 4.33 2e83B1 PRO 96 HA 0.02 0.08 0.36 -0.51 4.44 4.40 2e83B1 PRO 96 HB2 0.02 0.05 0.02 -0.04 2.28 2.32 2e83B1 PRO 96 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 2e83B1 PRO 96 HG2 0.02 0.09 0.07 -0.04 2.03 2.17 2e83B1 PRO 96 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 2e83B1 PRO 96 HD2 0.03 0.15 0.20 -0.04 3.68 4.02 2e83B1 PRO 96 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 2e83B1 GLU 97 H 0.05 0.14 -0.24 -0.55 8.60 8.01 2e83B1 GLU 97 HA 0.02 0.14 0.35 -0.75 4.29 4.05 2e83B1 GLU 97 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.08 2e83B1 GLU 97 HB3 0.03 0.05 -0.09 -0.04 1.99 1.94 2e83B1 GLU 97 HG2 0.02 0.05 -0.08 -0.04 2.34 2.29 2e83B1 GLU 97 HG3 0.02 -0.07 -0.05 -0.04 2.34 2.20 2e83B1 PHE 98 H 0.18 0.19 -0.43 -0.55 8.34 7.72 2e83B1 PHE 98 HA -0.02 0.11 0.43 -0.75 4.62 4.39 2e83B1 PHE 98 HB2 0.00 -0.08 -0.35 -0.04 3.15 2.67 2e83B1 PHE 98 HB3 -0.01 0.03 -0.34 -0.04 3.06 2.70 2e83B1 PHE 98 HD2 -0.01 -0.07 -0.25 -0.04 7.28 6.91 2e83B1 PHE 98 HE2 -0.01 -0.03 -0.31 -0.04 7.38 6.98 2e83B1 PHE 98 HZ -0.01 0.12 -0.19 -0.04 7.32 7.19 2e83B1 GLU 99 H 0.06 0.45 -0.23 -0.55 8.60 8.34 2e83B1 GLU 99 HA -0.21 0.06 0.27 -0.75 4.29 3.66 2e83B1 GLU 99 HB2 -0.01 0.08 0.01 -0.04 2.09 2.13 2e83B1 GLU 99 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.88 2e83B1 GLU 99 HG2 0.02 0.01 -0.07 -0.04 2.34 2.27 2e83B1 GLU 99 HG3 0.09 0.12 -0.12 -0.04 2.34 2.38 2e83B1 ALA 100 H -0.05 0.21 -0.77 -0.55 8.40 7.24 2e83B1 ALA 100 HA -0.05 0.01 0.29 -0.75 4.34 3.84 2e83B1 ALA 100 HB3 -0.01 0.06 0.01 -0.04 1.41 1.42 2e83B1 ILE 101 H -0.20 0.45 -0.54 -0.55 8.25 7.41 2e83B1 ILE 101 HA -0.00 0.21 0.87 -0.75 4.18 4.51 2e83B1 ILE 101 HB 0.01 -0.10 0.15 -0.04 1.89 1.91 2e83B1 ILE 101 HG12 -0.26 0.14 -0.02 -0.04 1.49 1.30 2e83B1 ILE 101 HG13 -0.44 0.05 -0.27 -0.04 1.21 0.51 2e83B1 ILE 101 HG23 -0.02 0.02 -0.28 -0.04 0.93 0.60 2e83B1 ILE 101 HD13 -0.10 -0.08 -0.10 -0.04 0.88 0.56 2e83B1 ALA 102 H -0.20 0.50 -0.36 -0.55 8.40 7.79 2e83B1 ALA 102 HA -0.33 0.09 0.17 -0.75 4.34 3.51 2e83B1 ALA 102 HB3 -0.17 -0.01 0.05 -0.04 1.41 1.24 2e83B1 ARG 103 H -0.29 0.11 -0.48 -0.55 8.46 7.25 2e83B1 ARG 103 HA -0.25 0.06 0.31 -0.75 4.34 3.70 2e83B1 ARG 103 HB2 -0.37 -0.03 0.08 -0.04 1.90 1.54 2e83B1 ARG 103 HB3 -0.29 -0.00 0.03 -0.04 1.80 1.50 2e83B1 ARG 103 HG2 -0.65 0.01 -0.07 -0.04 1.67 0.92 2e83B1 ARG 103 HG3 -1.45 -0.02 -0.26 -0.04 1.67 -0.09 2e83B1 ARG 103 HD2 -0.38 -0.05 -0.02 -0.04 3.22 2.73 2e83B1 ARG 103 HD3 -0.28 0.01 -0.01 -0.04 3.22 2.90 2e83B1 PHE 104 H -0.35 0.54 -0.38 -0.55 8.34 7.60 2e83B1 PHE 104 HA -0.48 0.06 0.82 -0.75 4.62 4.26 2e83B1 PHE 104 HB2 -0.85 0.16 0.22 -0.04 3.15 2.64 2e83B1 PHE 104 HB3 -2.02 -0.13 0.05 -0.04 3.06 0.92 2e83B1 PHE 104 HD2 -0.29 0.04 0.06 -0.04 7.28 7.05 2e83B1 PHE 104 HE2 -0.53 0.06 0.03 -0.04 7.38 6.89 2e83B1 PHE 104 HZ -0.33 0.06 0.06 -0.04 7.32 7.08 2e83B1 LYS 105 H -0.15 0.21 0.12 -0.55 8.42 8.05 2e83B1 LYS 105 HA -0.09 0.17 0.26 -0.75 4.32 3.90 2e83B1 LYS 105 HB2 0.05 -0.05 0.13 -0.04 1.87 1.96 2e83B1 LYS 105 HB3 0.06 -0.00 0.03 -0.04 1.79 1.83 2e83B1 LYS 105 HG2 0.00 -0.04 0.04 -0.04 1.46 1.41 2e83B1 LYS 105 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 2e83B1 LYS 105 HD2 -0.12 0.07 -0.23 -0.04 1.69 1.36 2e83B1 LYS 105 HD3 -0.08 0.04 0.03 -0.04 1.68 1.63 2e83B1 LYS 105 HE2 -0.05 -0.07 0.00 -0.04 2.99 2.83 2e83B1 LYS 105 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2e83B1 TRP 106 H -0.47 -0.03 -0.41 -0.55 7.97 6.51 2e83B1 TRP 106 HA 0.07 0.17 0.58 -0.75 4.62 4.69 2e83B1 TRP 106 HB2 0.07 -0.02 0.08 -0.04 3.23 3.32 2e83B1 TRP 106 HB3 0.07 -0.02 0.03 -0.04 3.23 3.27 2e83B1 TRP 106 HD1 0.11 0.00 0.01 -0.04 7.22 7.30 2e83B1 TRP 106 HE1 0.24 0.02 0.01 -0.04 10.20 10.43 2e83B1 TRP 106 HE3 0.05 0.04 -0.46 -0.04 7.59 7.17 2e83B1 TRP 106 HZ2 -0.41 0.01 -0.00 -0.04 7.44 6.99 2e83B1 TRP 106 HZ3 -0.02 -0.15 -0.46 -0.04 7.13 6.46 2e83B1 TRP 106 HH2 -0.18 0.07 -0.05 -0.04 7.19 6.99 2e83B1 ALA 107 H -0.37 0.42 -0.32 -0.55 8.40 7.58 2e83B1 ALA 107 HA 0.09 0.06 0.37 -0.75 4.34 4.11 2e83B1 ALA 107 HB3 -0.35 0.00 0.09 -0.04 1.41 1.11 2e83B1 ARG 108 H 0.18 0.72 0.50 -0.55 8.46 9.31 2e83B1 ARG 108 HA 0.15 0.17 0.91 -0.75 4.34 4.82 2e83B1 ARG 108 HB2 0.09 -0.08 0.13 -0.04 1.90 2.00 2e83B1 ARG 108 HB3 0.14 0.03 0.10 -0.04 1.80 2.04 2e83B1 ARG 108 HG2 0.13 0.12 -0.06 -0.04 1.67 1.82 2e83B1 ARG 108 HG3 0.07 -0.07 -0.30 -0.04 1.67 1.33 2e83B1 ARG 108 HD2 0.03 -0.10 -0.04 -0.04 3.22 3.08 2e83B1 ARG 108 HD3 0.10 0.09 0.05 -0.04 3.22 3.42 2e83B1 ALA 109 H 0.20 0.26 0.29 -0.55 8.40 8.60 2e83B1 ALA 109 HA 0.19 0.18 0.56 -0.75 4.34 4.52 2e83B1 ALA 109 HB3 0.20 0.01 -0.14 -0.04 1.41 1.44 2e83B1 ALA 110 H 0.25 0.71 0.31 -0.55 8.40 9.12 2e83B1 ALA 110 HA 0.03 0.20 0.93 -0.75 4.34 4.75 2e83B1 ALA 110 HB3 0.08 -0.02 -0.04 -0.04 1.41 1.40 2e83B1 LEU 111 H -0.10 0.67 0.21 -0.55 8.37 8.60 2e83B1 LEU 111 HA -0.63 0.20 0.90 -0.75 4.35 4.08 2e83B1 LEU 111 HB2 -0.55 -0.04 -0.05 -0.04 1.64 0.96 2e83B1 LEU 111 HB3 -0.18 0.02 0.10 -0.04 1.64 1.54 2e83B1 LEU 111 HG -0.19 -0.01 -0.31 -0.04 1.64 1.09 2e83B1 LEU 111 HD13 -0.64 0.03 -0.16 -0.04 0.93 0.12 2e83B1 LEU 111 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.58 2e83B1 VAL 112 H -0.22 0.79 0.35 -0.55 8.24 8.61 2e83B1 VAL 112 HA -0.06 0.23 0.87 -0.75 4.13 4.42 2e83B1 VAL 112 HB -0.05 -0.04 0.13 -0.04 2.12 2.12 2e83B1 VAL 112 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.68 2e83B1 VAL 112 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.70 2e83B1 ILE 113 H -0.05 0.84 0.32 -0.55 8.25 8.81 2e83B1 ILE 113 HA -0.05 0.34 0.98 -0.75 4.18 4.69 2e83B1 ILE 113 HB -0.03 -0.03 0.10 -0.04 1.89 1.89 2e83B1 ILE 113 HG12 -0.05 0.03 -0.26 -0.04 1.49 1.16 2e83B1 ILE 113 HG13 -0.08 -0.04 -0.37 -0.04 1.21 0.67 2e83B1 ILE 113 HG23 -0.03 -0.01 -0.38 -0.04 0.93 0.47 2e83B1 ILE 113 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.58 2e83B1 THR 114 H -0.02 0.69 0.30 -0.55 8.28 8.70 2e83B1 THR 114 HA -0.03 0.28 0.94 -0.75 4.39 4.83 2e83B1 THR 114 HB -0.01 -0.10 0.21 -0.04 4.32 4.38 2e83B1 THR 114 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.14 2e83B1 VAL 115 H -0.05 0.81 0.37 -0.55 8.24 8.83 2e83B1 VAL 115 HA -0.05 0.02 0.35 -0.75 4.13 3.70 2e83B1 VAL 115 HB -0.10 -0.00 0.13 -0.04 2.12 2.11 2e83B1 VAL 115 HG13 -0.12 -0.01 -0.24 -0.04 0.97 0.56 2e83B1 VAL 115 HG23 -0.13 0.02 -0.10 -0.04 0.95 0.70 2e83B1 VAL 116 H -0.03 0.65 0.59 -0.55 8.24 8.91 2e83B1 VAL 116 HA -0.02 0.16 0.91 -0.75 4.13 4.43 2e83B1 VAL 116 HB -0.01 0.00 0.02 -0.04 2.12 2.09 2e83B1 VAL 116 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.87 2e83B1 VAL 116 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2e83B1 SER 117 H -0.03 0.41 0.34 -0.55 8.46 8.64 2e83B1 SER 117 HA -0.02 0.14 0.49 -0.75 4.49 4.34 2e83B1 SER 117 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 2e83B1 SER 117 HB3 -0.00 0.12 -0.08 -0.04 3.93 3.93 2e83B1 ALA 118 H -0.01 0.28 0.12 -0.55 8.40 8.25 2e83B1 ALA 118 HA 0.02 0.23 0.87 -0.75 4.34 4.71 2e83B1 ALA 118 HB3 -0.11 0.01 -0.04 -0.04 1.41 1.23 2e83B1 GLU 119 H 0.14 0.66 0.26 -0.55 8.60 9.11 2e83B1 GLU 119 HA 0.07 0.16 0.95 -0.75 4.29 4.73 2e83B1 GLU 119 HB2 0.03 0.01 -0.06 -0.04 2.09 2.03 2e83B1 GLU 119 HB3 0.04 -0.01 0.19 -0.04 1.99 2.17 2e83B1 GLU 119 HG2 -0.02 0.01 -0.41 -0.04 2.34 1.88 2e83B1 GLU 119 HG3 0.00 0.03 -0.02 -0.04 2.34 2.32 2e83B1 GLN 120 H -0.00 0.19 0.16 -0.55 8.47 8.27 2e83B1 GLN 120 HA -0.90 0.20 0.91 -0.75 4.36 3.82 2e83B1 GLN 120 HB2 -0.39 -0.04 0.13 -0.04 2.15 1.81 2e83B1 GLN 120 HB3 -0.17 -0.00 0.23 -0.04 2.02 2.03 2e83B1 GLN 120 HG2 -0.32 0.00 -0.02 -0.04 2.40 2.02 2e83B1 GLN 120 HG3 -0.93 0.04 0.11 -0.04 2.39 1.57 2e83B1 GLN 120 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 2e83B1 GLN 120 HE22 -0.11 0.22 0.06 -0.04 7.69 7.82 2e83B1 THR 121 H -0.26 0.47 0.30 -0.55 8.28 8.24 2e83B1 THR 121 HA -0.08 0.17 0.48 -0.75 4.39 4.21 2e83B1 THR 121 HB -0.04 0.00 0.10 -0.04 4.32 4.34 2e83B1 THR 121 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.11 2e83B1 LEU 122 H -0.17 0.25 -0.24 -0.55 8.37 7.66 2e83B1 LEU 122 HA -0.06 0.22 0.40 -0.75 4.35 4.16 2e83B1 LEU 122 HB2 -0.06 0.11 -0.26 -0.04 1.64 1.39 2e83B1 LEU 122 HB3 -0.08 -0.16 0.03 -0.04 1.64 1.38 2e83B1 LEU 122 HG -0.04 0.06 0.04 -0.04 1.64 1.66 2e83B1 LEU 122 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 2e83B1 LEU 122 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.61