============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 -23.293 -53.316 63.184 -99.200 -91.000 PHE 9 1.000 -26.606 -49.040 66.763 -99.200 -91.000 TYR 19 0.840 -21.093 -28.444 60.920 -99.200 -91.000 PHE 46 1.000 -33.605 -40.943 58.234 -99.200 -91.000 TRP 66 1.040 -22.639 -43.494 41.915 -99.200 -91.000 TRP6 66 1.020 -24.189 -41.739 41.634 -99.200 -91.000 TYR 80 0.840 -31.408 -50.729 54.734 -99.200 -91.000 TYR 82 0.840 -28.629 -40.453 56.119 -99.200 -91.000 TYR 85 0.840 -17.637 -46.232 48.904 -99.200 -91.000 TYR 89 0.840 -11.416 -41.774 60.430 -99.200 -91.000 PHE 91 1.000 -9.688 -50.376 60.962 -99.200 -91.000 TYR 102 0.840 -12.381 -43.868 65.815 -99.200 -91.000 TYR 103 0.840 -16.709 -47.645 58.962 -99.200 -91.000 PHE 105 1.000 -19.989 -43.465 56.302 -99.200 -91.000 TYR 116 0.840 -21.673 -57.802 67.908 -99.200 -91.000 TYR 128 0.840 -21.457 -49.118 49.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m4oH1 SER 2 HA -0.00 -0.12 0.11 -0.75 4.49 3.73 3m4oH1 SER 2 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 3m4oH1 SER 2 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 3m4oH1 ASN 3 H 0.00 0.18 0.07 -0.55 8.53 8.23 3m4oH1 ASN 3 HA 0.01 -0.08 0.30 -0.75 4.76 4.23 3m4oH1 ASN 3 HB2 0.01 0.45 0.49 -0.04 2.88 3.80 3m4oH1 ASN 3 HB3 0.02 0.08 -0.10 -0.04 2.79 2.75 3m4oH1 ASN 3 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 3m4oH1 ASN 3 HD22 0.03 0.11 -0.02 -0.04 7.74 7.82 3m4oH1 THR 4 H 0.02 0.09 0.13 -0.55 8.28 7.98 3m4oH1 THR 4 HA 0.03 -0.06 0.52 -0.75 4.39 4.14 3m4oH1 THR 4 HB 0.04 0.08 0.03 -0.04 4.32 4.43 3m4oH1 THR 4 HG23 0.04 -0.11 0.19 -0.04 1.22 1.30 3m4oH1 LEU 5 H 0.10 -0.25 0.35 -0.55 8.37 8.02 3m4oH1 LEU 5 HA 0.11 0.21 0.64 -0.75 4.35 4.55 3m4oH1 LEU 5 HB2 0.13 -0.12 0.06 -0.04 1.64 1.67 3m4oH1 LEU 5 HB3 0.14 0.17 0.19 -0.04 1.64 2.10 3m4oH1 LEU 5 HG 0.08 0.01 -0.31 -0.04 1.64 1.38 3m4oH1 LEU 5 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.97 3m4oH1 LEU 5 HD23 0.07 0.09 0.12 -0.04 0.89 1.14 3m4oH1 PHE 6 H 0.16 -0.07 0.34 -0.55 8.34 8.23 3m4oH1 PHE 6 HA 0.13 0.11 0.33 -0.75 4.62 4.43 3m4oH1 PHE 6 HB2 0.11 0.21 0.15 -0.04 3.15 3.58 3m4oH1 PHE 6 HB3 0.11 -0.05 -0.21 -0.04 3.06 2.86 3m4oH1 PHE 6 HD2 0.17 -0.04 -0.25 -0.04 7.28 7.12 3m4oH1 PHE 6 HE2 0.25 -0.00 -0.22 -0.04 7.38 7.37 3m4oH1 PHE 6 HZ 0.48 0.00 -0.22 -0.04 7.32 7.55 3m4oH1 ASP 7 H -1.24 0.31 0.14 -0.55 8.40 7.06 3m4oH1 ASP 7 HA -0.37 0.18 0.87 -0.75 4.63 4.55 3m4oH1 ASP 7 HB2 -0.14 -0.09 -0.35 -0.04 2.71 2.09 3m4oH1 ASP 7 HB3 -0.19 0.01 -0.02 -0.04 2.70 2.46 3m4oH1 ASP 8 H -0.15 0.61 0.31 -0.55 8.40 8.62 3m4oH1 ASP 8 HA -0.13 -0.03 0.31 -0.75 4.63 4.02 3m4oH1 ASP 8 HB2 -0.17 0.08 -0.10 -0.04 2.71 2.48 3m4oH1 ASP 8 HB3 -0.06 -0.01 -0.09 -0.04 2.70 2.50 3m4oH1 ILE 9 H -0.09 0.15 0.22 -0.55 8.25 7.98 3m4oH1 ILE 9 HA 0.10 0.10 0.94 -0.75 4.18 4.57 3m4oH1 ILE 9 HB -0.05 0.00 0.18 -0.04 1.89 1.98 3m4oH1 ILE 9 HG12 0.03 0.02 -0.01 -0.04 1.49 1.50 3m4oH1 ILE 9 HG13 -0.00 -0.09 -0.01 -0.04 1.21 1.07 3m4oH1 ILE 9 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 3m4oH1 ILE 9 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 3m4oH1 PHE 10 H 0.24 0.89 0.47 -0.55 8.34 9.38 3m4oH1 PHE 10 HA 0.06 0.12 1.09 -0.75 4.62 5.13 3m4oH1 PHE 10 HB2 0.07 0.02 0.01 -0.04 3.15 3.21 3m4oH1 PHE 10 HB3 0.06 -0.04 -0.09 -0.04 3.06 2.94 3m4oH1 PHE 10 HD2 0.09 0.02 -0.46 -0.04 7.28 6.89 3m4oH1 PHE 10 HE2 0.24 -0.01 -0.28 -0.04 7.38 7.29 3m4oH1 PHE 10 HZ 0.26 -0.00 -0.18 -0.04 7.32 7.36 3m4oH1 GLN 11 H 0.21 0.96 0.35 -0.55 8.47 9.44 3m4oH1 GLN 11 HA 0.09 0.23 1.08 -0.75 4.36 5.01 3m4oH1 GLN 11 HB2 0.05 0.01 -0.04 -0.04 2.15 2.13 3m4oH1 GLN 11 HB3 0.06 -0.03 0.04 -0.04 2.02 2.04 3m4oH1 GLN 11 HG2 0.04 -0.05 -0.09 -0.04 2.40 2.27 3m4oH1 GLN 11 HG3 0.05 -0.02 -0.45 -0.04 2.39 1.94 3m4oH1 GLN 11 HE21 0.02 0.04 -0.06 -0.04 6.97 6.93 3m4oH1 GLN 11 HE22 0.03 -0.06 -0.08 -0.04 7.69 7.54 3m4oH1 VAL 12 H 0.07 0.56 0.14 -0.55 8.24 8.45 3m4oH1 VAL 12 HA 0.06 -0.04 0.45 -0.75 4.13 3.85 3m4oH1 VAL 12 HB 0.03 0.03 0.09 -0.04 2.12 2.23 3m4oH1 VAL 12 HG13 0.02 -0.04 -0.20 -0.04 0.97 0.70 3m4oH1 VAL 12 HG23 0.05 0.00 -0.16 -0.04 0.95 0.80 3m4oH1 SER 13 H 0.04 0.56 0.48 -0.55 8.46 8.99 3m4oH1 SER 13 HA 0.03 0.08 1.01 -0.75 4.49 4.85 3m4oH1 SER 13 HB2 0.03 -0.03 0.23 -0.04 3.95 4.14 3m4oH1 SER 13 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 3m4oH1 GLU 14 H 0.02 0.11 0.09 -0.55 8.60 8.28 3m4oH1 GLU 14 HA 0.01 0.05 0.45 -0.75 4.29 4.05 3m4oH1 GLU 14 HB2 0.02 -0.00 -0.06 -0.04 2.09 2.01 3m4oH1 GLU 14 HB3 0.02 0.00 -0.08 -0.04 1.99 1.89 3m4oH1 GLU 14 HG2 0.01 -0.03 0.21 -0.04 2.34 2.50 3m4oH1 GLU 14 HG3 0.02 0.14 0.16 -0.04 2.34 2.61 3m4oH1 VAL 15 H 0.01 0.20 0.17 -0.55 8.24 8.06 3m4oH1 VAL 15 HA 0.01 0.21 0.83 -0.75 4.13 4.43 3m4oH1 VAL 15 HB 0.00 -0.10 -0.05 -0.04 2.12 1.93 3m4oH1 VAL 15 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 3m4oH1 VAL 15 HG23 0.00 0.03 -0.00 -0.04 0.95 0.94 3m4oH1 ASP 16 H 0.03 0.18 0.13 -0.55 8.40 8.19 3m4oH1 ASP 16 HA 0.02 0.28 0.98 -0.75 4.63 5.16 3m4oH1 ASP 16 HB2 0.03 0.09 -0.12 -0.04 2.71 2.68 3m4oH1 ASP 16 HB3 0.05 -0.18 0.28 -0.04 2.70 2.80 3m4oH1 PRO 17 HA 0.09 0.29 0.87 -0.51 4.44 5.18 3m4oH1 PRO 17 HB2 0.03 0.00 0.32 -0.04 2.28 2.59 3m4oH1 PRO 17 HB3 0.04 0.10 0.16 -0.04 2.02 2.28 3m4oH1 PRO 17 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 3m4oH1 PRO 17 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 3m4oH1 PRO 17 HD2 0.02 0.11 0.08 -0.04 3.68 3.84 3m4oH1 PRO 17 HD3 0.02 0.14 -0.09 -0.04 3.65 3.68 3m4oH1 GLY 18 H 0.07 0.32 -0.50 -0.55 8.43 7.78 3m4oH1 GLY 18 HA2 -0.04 0.02 0.27 -0.51 4.01 3.75 3m4oH1 GLY 18 HA3 -0.03 0.03 0.27 -0.51 4.01 3.77 3m4oH1 ARG 19 H -0.07 0.28 0.45 -0.55 8.46 8.57 3m4oH1 ARG 19 HA -0.07 0.05 0.35 -0.75 4.34 3.91 3m4oH1 ARG 19 HB2 -0.19 0.02 0.03 -0.04 1.90 1.73 3m4oH1 ARG 19 HB3 -0.14 -0.03 0.21 -0.04 1.80 1.80 3m4oH1 ARG 19 HG2 -0.06 0.01 0.11 -0.04 1.67 1.69 3m4oH1 ARG 19 HG3 -0.07 -0.02 0.03 -0.04 1.67 1.57 3m4oH1 ARG 19 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 3m4oH1 ARG 19 HD3 -0.03 0.02 0.04 -0.04 3.22 3.21 3m4oH1 TYR 20 H 0.04 0.32 -0.29 -0.55 8.29 7.81 3m4oH1 TYR 20 HA 0.01 0.10 0.40 -0.75 4.56 4.32 3m4oH1 TYR 20 HB2 0.01 0.14 -0.09 -0.04 3.06 3.08 3m4oH1 TYR 20 HB3 0.01 -0.30 0.04 -0.04 2.98 2.69 3m4oH1 TYR 20 HD2 0.01 -0.08 -0.04 -0.04 7.15 7.01 3m4oH1 TYR 20 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 3m4oH1 ASN 21 H 0.14 0.05 0.14 -0.55 8.53 8.32 3m4oH1 ASN 21 HA 0.06 0.26 0.91 -0.75 4.76 5.24 3m4oH1 ASN 21 HB2 0.05 -0.03 0.08 -0.04 2.88 2.93 3m4oH1 ASN 21 HB3 0.04 0.05 0.02 -0.04 2.79 2.86 3m4oH1 ASN 21 HD21 0.03 0.03 -0.05 -0.04 7.03 7.00 3m4oH1 ASN 21 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.73 3m4oH1 LYS 22 H 0.06 -0.03 0.13 -0.55 8.42 8.04 3m4oH1 LYS 22 HA 0.03 0.18 0.64 -0.75 4.32 4.41 3m4oH1 LYS 22 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 3m4oH1 LYS 22 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 3m4oH1 LYS 22 HG2 0.02 0.06 -0.08 -0.04 1.46 1.43 3m4oH1 LYS 22 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 3m4oH1 LYS 22 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 3m4oH1 LYS 22 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 3m4oH1 LYS 22 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 3m4oH1 LYS 22 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 3m4oH1 VAL 23 H 0.03 0.05 -0.15 -0.55 8.24 7.63 3m4oH1 VAL 23 HA 0.01 0.15 0.83 -0.75 4.13 4.37 3m4oH1 VAL 23 HB -0.37 -0.02 -0.04 -0.04 2.12 1.64 3m4oH1 VAL 23 HG13 -0.09 -0.00 -0.20 -0.04 0.97 0.64 3m4oH1 VAL 23 HG23 -0.12 -0.01 -0.23 -0.04 0.95 0.56 3m4oH1 CYS 24 H 0.04 0.31 0.20 -0.55 8.50 8.50 3m4oH1 CYS 24 HA 0.09 0.34 0.71 -0.75 4.58 4.97 3m4oH1 CYS 24 HB2 0.03 0.09 0.07 -0.04 2.97 3.12 3m4oH1 CYS 24 HB3 0.03 -0.04 -0.06 -0.04 2.97 2.85 3m4oH1 ARG 25 H 0.07 0.38 0.32 -0.55 8.46 8.67 3m4oH1 ARG 25 HA 0.05 0.23 1.01 -0.75 4.34 4.87 3m4oH1 ARG 25 HB2 0.07 0.00 0.02 -0.04 1.90 1.95 3m4oH1 ARG 25 HB3 0.06 -0.03 0.13 -0.04 1.80 1.92 3m4oH1 ARG 25 HG2 0.04 -0.01 -0.26 -0.04 1.67 1.39 3m4oH1 ARG 25 HG3 0.04 -0.00 -0.12 -0.04 1.67 1.55 3m4oH1 ARG 25 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.15 3m4oH1 ARG 25 HD3 0.04 0.01 -0.12 -0.04 3.22 3.11 3m4oH1 ILE 26 H 0.02 0.77 0.38 -0.55 8.25 8.88 3m4oH1 ILE 26 HA 0.01 0.25 0.77 -0.75 4.18 4.46 3m4oH1 ILE 26 HB 0.00 0.19 0.09 -0.04 1.89 2.14 3m4oH1 ILE 26 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 3m4oH1 ILE 26 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.09 3m4oH1 ILE 26 HG23 -0.02 -0.06 -0.18 -0.04 0.93 0.63 3m4oH1 ILE 26 HD13 0.00 0.04 -0.14 -0.04 0.88 0.74 3m4oH1 GLU 27 H 0.02 0.45 0.21 -0.55 8.60 8.74 3m4oH1 GLU 27 HA 0.02 0.36 1.07 -0.75 4.29 4.98 3m4oH1 GLU 27 HB2 0.02 -0.01 -0.06 -0.04 2.09 2.01 3m4oH1 GLU 27 HB3 0.02 -0.06 0.15 -0.04 1.99 2.06 3m4oH1 GLU 27 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 3m4oH1 GLU 27 HG3 0.03 0.05 -0.08 -0.04 2.34 2.30 3m4oH1 ALA 28 H 0.02 0.42 0.13 -0.55 8.40 8.43 3m4oH1 ALA 28 HA 0.08 0.06 1.03 -0.75 4.34 4.76 3m4oH1 ALA 28 HB3 0.08 -0.02 -0.24 -0.04 1.41 1.19 3m4oH1 ALA 29 H 0.15 0.70 0.37 -0.55 8.40 9.07 3m4oH1 ALA 29 HA 0.21 0.16 0.99 -0.75 4.34 4.94 3m4oH1 ALA 29 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3m4oH1 SER 30 H 0.07 0.42 0.18 -0.55 8.46 8.58 3m4oH1 SER 30 HA -0.54 0.16 0.89 -0.75 4.49 4.25 3m4oH1 SER 30 HB2 -0.51 -0.03 -0.02 -0.04 3.95 3.35 3m4oH1 SER 30 HB3 -0.08 0.13 0.15 -0.04 3.93 4.09 3m4oH1 THR 31 H -0.15 0.28 0.15 -0.55 8.28 8.00 3m4oH1 THR 31 HA -0.04 0.08 0.69 -0.75 4.39 4.37 3m4oH1 THR 31 HB -0.04 -0.00 -0.04 -0.04 4.32 4.19 3m4oH1 THR 31 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 3m4oH1 THR 32 H -0.03 0.20 0.01 -0.55 8.28 7.91 3m4oH1 THR 32 HA -0.03 0.01 0.36 -0.75 4.39 3.97 3m4oH1 THR 32 HB -0.06 -0.15 0.23 -0.04 4.32 4.31 3m4oH1 THR 32 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.09 3m4oH1 GLN 33 H -0.02 0.22 -0.15 -0.55 8.47 7.97 3m4oH1 GLN 33 HA 0.02 0.11 0.60 -0.75 4.36 4.34 3m4oH1 GLN 33 HB2 0.13 0.05 0.16 -0.04 2.15 2.44 3m4oH1 GLN 33 HB3 0.12 -0.05 0.03 -0.04 2.02 2.09 3m4oH1 GLN 33 HG2 -0.01 -0.04 -0.13 -0.04 2.40 2.18 3m4oH1 GLN 33 HG3 0.04 0.05 0.04 -0.04 2.39 2.48 3m4oH1 GLN 33 HE21 -0.14 0.00 0.01 -0.04 6.97 6.80 3m4oH1 GLN 33 HE22 -0.27 0.03 0.01 -0.04 7.69 7.43 3m4oH1 ASP 34 H 0.02 0.23 0.25 -0.55 8.40 8.35 3m4oH1 ASP 34 HA 0.02 0.16 0.41 -0.75 4.63 4.47 3m4oH1 ASP 34 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 3m4oH1 ASP 34 HB3 0.02 0.03 0.20 -0.04 2.70 2.91 3m4oH1 GLN 35 H 0.05 -0.02 -0.66 -0.55 8.47 7.29 3m4oH1 GLN 35 HA 0.03 0.22 0.80 -0.75 4.36 4.66 3m4oH1 GLN 35 HB2 0.02 0.07 0.16 -0.04 2.15 2.36 3m4oH1 GLN 35 HB3 0.04 -0.01 0.02 -0.04 2.02 2.02 3m4oH1 GLN 35 HG2 0.09 -0.09 -0.05 -0.04 2.40 2.31 3m4oH1 GLN 35 HG3 0.07 -0.03 -0.11 -0.04 2.39 2.28 3m4oH1 GLN 35 HE21 0.05 0.02 0.01 -0.04 6.97 7.01 3m4oH1 GLN 35 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 3m4oH1 CYS 36 H 0.05 0.26 -0.14 -0.55 8.50 8.12 3m4oH1 CYS 36 HA 0.05 0.29 1.03 -0.75 4.58 5.20 3m4oH1 CYS 36 HB2 0.11 -0.10 0.01 -0.04 2.97 2.95 3m4oH1 CYS 36 HB3 0.08 0.13 0.21 -0.04 2.97 3.35 3m4oH1 LYS 37 H 0.07 0.26 0.31 -0.55 8.42 8.51 3m4oH1 LYS 37 HA 0.23 0.03 0.55 -0.75 4.32 4.37 3m4oH1 LYS 37 HB2 0.09 0.13 0.28 -0.04 1.87 2.32 3m4oH1 LYS 37 HB3 0.07 0.01 -0.11 -0.04 1.79 1.71 3m4oH1 LYS 37 HG2 0.02 -0.08 -0.15 -0.04 1.46 1.21 3m4oH1 LYS 37 HG3 0.03 0.09 -0.19 -0.04 1.46 1.35 3m4oH1 LYS 37 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 3m4oH1 LYS 37 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 3m4oH1 LYS 37 HE2 0.03 -0.03 -0.20 -0.04 2.99 2.75 3m4oH1 LYS 37 HE3 0.01 -0.01 -0.12 -0.04 2.99 2.83 3m4oH1 LEU 38 H 0.07 0.64 0.36 -0.55 8.37 8.89 3m4oH1 LEU 38 HA -0.08 0.38 1.05 -0.75 4.35 4.95 3m4oH1 LEU 38 HB2 -0.48 -0.04 -0.21 -0.04 1.64 0.88 3m4oH1 LEU 38 HB3 -0.18 -0.09 -0.02 -0.04 1.64 1.31 3m4oH1 LEU 38 HG -0.17 -0.02 -0.21 -0.04 1.64 1.21 3m4oH1 LEU 38 HD13 -0.21 0.03 -0.05 -0.04 0.93 0.66 3m4oH1 LEU 38 HD23 -0.69 -0.02 -0.18 -0.04 0.89 -0.04 3m4oH1 THR 39 H -0.05 0.44 0.35 -0.55 8.28 8.47 3m4oH1 THR 39 HA -0.00 0.46 0.79 -0.75 4.39 4.88 3m4oH1 THR 39 HB 0.02 -0.12 0.17 -0.04 4.32 4.35 3m4oH1 THR 39 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 3m4oH1 LEU 40 H 0.01 0.41 0.33 -0.55 8.37 8.58 3m4oH1 LEU 40 HA 0.07 0.46 1.08 -0.75 4.35 5.21 3m4oH1 LEU 40 HB2 0.01 -0.01 -0.29 -0.04 1.64 1.32 3m4oH1 LEU 40 HB3 -0.02 -0.08 -0.07 -0.04 1.64 1.44 3m4oH1 LEU 40 HG 0.04 0.05 -0.38 -0.04 1.64 1.30 3m4oH1 LEU 40 HD13 0.21 0.03 -0.04 -0.04 0.93 1.10 3m4oH1 LEU 40 HD23 -0.05 -0.02 -0.18 -0.04 0.89 0.61 3m4oH1 ASP 41 H 0.10 0.40 0.20 -0.55 8.40 8.56 3m4oH1 ASP 41 HA 0.05 0.38 1.15 -0.75 4.63 5.45 3m4oH1 ASP 41 HB2 0.07 -0.09 0.21 -0.04 2.71 2.87 3m4oH1 ASP 41 HB3 0.02 0.00 0.04 -0.04 2.70 2.71 3m4oH1 ILE 42 H 0.05 0.83 0.40 -0.55 8.25 8.98 3m4oH1 ILE 42 HA 0.15 0.17 0.82 -0.75 4.18 4.56 3m4oH1 ILE 42 HB 0.01 -0.04 0.06 -0.04 1.89 1.88 3m4oH1 ILE 42 HG12 -0.01 -0.01 -0.42 -0.04 1.49 1.00 3m4oH1 ILE 42 HG13 -0.05 -0.02 -0.16 -0.04 1.21 0.94 3m4oH1 ILE 42 HG23 -0.06 -0.01 -0.29 -0.04 0.93 0.53 3m4oH1 ILE 42 HD13 -0.24 0.03 -0.21 -0.04 0.88 0.42 3m4oH1 ASN 43 H 0.38 0.21 0.13 -0.55 8.53 8.70 3m4oH1 ASN 43 HA 0.08 0.23 0.64 -0.75 4.76 4.95 3m4oH1 ASN 43 HB2 0.06 0.05 0.18 -0.04 2.88 3.12 3m4oH1 ASN 43 HB3 0.13 -0.03 0.27 -0.04 2.79 3.13 3m4oH1 ASN 43 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 3m4oH1 ASN 43 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74 3m4oH1 VAL 44 H 0.07 0.25 0.22 -0.55 8.24 8.23 3m4oH1 VAL 44 HA 0.05 0.15 -0.15 -0.75 4.13 3.43 3m4oH1 VAL 44 HB 0.03 0.05 -0.11 -0.04 2.12 2.05 3m4oH1 VAL 44 HG13 -0.02 -0.03 -0.01 -0.04 0.97 0.86 3m4oH1 VAL 44 HG23 0.01 0.05 0.01 -0.04 0.95 0.97 3m4oH1 GLU 45 H 0.05 0.13 -0.46 -0.55 8.60 7.78 3m4oH1 GLU 45 HA 0.03 0.15 0.64 -0.75 4.29 4.35 3m4oH1 GLU 45 HB2 0.03 -0.03 0.07 -0.04 2.09 2.13 3m4oH1 GLU 45 HB3 0.03 -0.01 -0.04 -0.04 1.99 1.92 3m4oH1 GLU 45 HG2 0.02 0.03 0.06 -0.04 2.34 2.42 3m4oH1 GLU 45 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 3m4oH1 LEU 46 H 0.09 0.27 -0.10 -0.55 8.37 8.08 3m4oH1 LEU 46 HA 0.07 0.12 0.78 -0.75 4.35 4.57 3m4oH1 LEU 46 HB2 0.09 0.05 0.22 -0.04 1.64 1.95 3m4oH1 LEU 46 HB3 0.06 0.01 0.01 -0.04 1.64 1.68 3m4oH1 LEU 46 HG 0.01 -0.07 -0.02 -0.04 1.64 1.52 3m4oH1 LEU 46 HD13 -0.10 -0.01 0.05 -0.04 0.93 0.84 3m4oH1 LEU 46 HD23 0.00 0.01 0.04 -0.04 0.89 0.91 3m4oH1 PHE 47 H 0.35 0.37 -0.02 -0.55 8.34 8.48 3m4oH1 PHE 47 HA 0.10 0.22 0.75 -0.75 4.62 4.94 3m4oH1 PHE 47 HB2 0.31 0.02 -0.16 -0.04 3.15 3.29 3m4oH1 PHE 47 HB3 0.70 -0.08 0.01 -0.04 3.06 3.66 3m4oH1 PHE 47 HD2 -0.14 -0.02 -0.12 -0.04 7.28 6.97 3m4oH1 PHE 47 HE2 -0.06 -0.05 -0.14 -0.04 7.38 7.10 3m4oH1 PHE 47 HZ -0.00 0.11 -0.20 -0.04 7.32 7.19 3m4oH1 PRO 48 HA -0.12 -0.00 0.42 -0.51 4.44 4.22 3m4oH1 PRO 48 HB2 -0.17 -0.06 -0.01 -0.04 2.28 2.00 3m4oH1 PRO 48 HB3 -0.09 0.01 -0.00 -0.04 2.02 1.90 3m4oH1 PRO 48 HG2 -0.05 -0.03 0.00 -0.04 2.03 1.91 3m4oH1 PRO 48 HG3 -0.03 0.22 -0.03 -0.04 2.03 2.14 3m4oH1 PRO 48 HD2 -0.12 0.03 0.10 -0.04 3.68 3.65 3m4oH1 PRO 48 HD3 0.01 0.33 -0.28 -0.04 3.65 3.68 3m4oH1 VAL 49 H -0.14 0.15 0.12 -0.55 8.24 7.82 3m4oH1 VAL 49 HA -0.26 0.16 0.79 -0.75 4.13 4.07 3m4oH1 VAL 49 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 3m4oH1 VAL 49 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 3m4oH1 VAL 49 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.70 3m4oH1 ALA 50 H -0.10 0.17 0.03 -0.55 8.40 7.95 3m4oH1 ALA 50 HA -0.04 0.10 0.77 -0.75 4.34 4.42 3m4oH1 ALA 50 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3m4oH1 ALA 51 H -0.01 0.08 0.06 -0.55 8.40 7.98 3m4oH1 ALA 51 HA 0.01 0.06 0.39 -0.75 4.34 4.05 3m4oH1 ALA 51 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 3m4oH1 GLN 52 H 0.02 0.28 0.17 -0.55 8.47 8.40 3m4oH1 GLN 52 HA 0.02 0.07 0.36 -0.75 4.36 4.05 3m4oH1 GLN 52 HB2 0.01 0.02 -0.31 -0.04 2.15 1.83 3m4oH1 GLN 52 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 3m4oH1 GLN 52 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 3m4oH1 GLN 52 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.33 3m4oH1 GLN 52 HE21 0.01 -0.02 0.02 -0.04 6.97 6.95 3m4oH1 GLN 52 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 3m4oH1 ASP 53 H 0.01 0.07 -0.96 -0.55 8.40 6.98 3m4oH1 ASP 53 HA 0.02 0.09 0.62 -0.75 4.63 4.60 3m4oH1 ASP 53 HB2 0.01 0.20 0.02 -0.04 2.71 2.89 3m4oH1 ASP 53 HB3 0.03 -0.03 -0.06 -0.04 2.70 2.59 3m4oH1 SER 54 H 0.05 0.23 0.20 -0.55 8.46 8.39 3m4oH1 SER 54 HA 0.08 0.15 0.92 -0.75 4.49 4.88 3m4oH1 SER 54 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 3m4oH1 SER 54 HB3 0.05 0.01 0.14 -0.04 3.93 4.09 3m4oH1 LEU 55 H 0.14 0.51 0.26 -0.55 8.37 8.73 3m4oH1 LEU 55 HA 0.12 0.24 1.03 -0.75 4.35 4.99 3m4oH1 LEU 55 HB2 0.12 -0.05 -0.15 -0.04 1.64 1.53 3m4oH1 LEU 55 HB3 0.14 0.06 -0.01 -0.04 1.64 1.79 3m4oH1 LEU 55 HG 0.10 -0.08 -0.22 -0.04 1.64 1.40 3m4oH1 LEU 55 HD13 0.08 0.00 -0.17 -0.04 0.93 0.80 3m4oH1 LEU 55 HD23 0.12 0.04 -0.31 -0.04 0.89 0.70 3m4oH1 THR 56 H 0.11 0.39 0.32 -0.55 8.28 8.55 3m4oH1 THR 56 HA 0.16 0.11 1.05 -0.75 4.39 4.95 3m4oH1 THR 56 HB 0.11 -0.05 0.20 -0.04 4.32 4.55 3m4oH1 THR 56 HG23 0.07 0.00 -0.10 -0.04 1.22 1.15 3m4oH1 VAL 57 H 0.27 0.69 0.42 -0.55 8.24 9.07 3m4oH1 VAL 57 HA 0.10 0.24 0.85 -0.75 4.13 4.56 3m4oH1 VAL 57 HB 0.44 0.06 0.06 -0.04 2.12 2.64 3m4oH1 VAL 57 HG13 0.20 -0.02 -0.23 -0.04 0.97 0.88 3m4oH1 VAL 57 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.63 3m4oH1 THR 58 H 0.05 0.26 0.29 -0.55 8.28 8.33 3m4oH1 THR 58 HA 0.06 0.13 0.87 -0.75 4.39 4.70 3m4oH1 THR 58 HB -0.10 -0.02 -0.01 -0.04 4.32 4.15 3m4oH1 THR 58 HG23 0.03 -0.07 0.15 -0.04 1.22 1.30 3m4oH1 ILE 59 H 0.15 0.17 0.20 -0.55 8.25 8.22 3m4oH1 ILE 59 HA 0.09 0.37 0.89 -0.75 4.18 4.77 3m4oH1 ILE 59 HB 0.23 -0.22 0.12 -0.04 1.89 1.97 3m4oH1 ILE 59 HG12 0.56 -0.16 -0.49 -0.04 1.49 1.36 3m4oH1 ILE 59 HG13 0.18 0.01 -0.15 -0.04 1.21 1.20 3m4oH1 ILE 59 HG23 0.06 0.15 -0.03 -0.04 0.93 1.07 3m4oH1 ILE 59 HD13 0.08 0.05 -0.01 -0.04 0.88 0.96 3m4oH1 ALA 60 H 0.10 -0.24 0.27 -0.55 8.40 7.98 3m4oH1 ALA 60 HA 0.03 0.04 0.39 -0.75 4.34 4.05 3m4oH1 ALA 60 HB3 -0.05 0.02 0.13 -0.04 1.41 1.46 3m4oH1 SER 61 H -0.07 0.01 0.15 -0.55 8.46 8.00 3m4oH1 SER 61 HA 0.27 -0.07 0.28 -0.75 4.49 4.22 3m4oH1 SER 61 HB2 0.14 -0.05 0.17 -0.04 3.95 4.17 3m4oH1 SER 61 HB3 0.12 0.20 0.14 -0.04 3.93 4.35 3m4oH1 SER 62 H -0.53 0.14 0.02 -0.55 8.46 7.54 3m4oH1 SER 62 HA -0.06 0.32 0.73 -0.75 4.49 4.72 3m4oH1 SER 62 HB2 -0.07 0.05 0.06 -0.04 3.95 3.96 3m4oH1 SER 62 HB3 -0.04 0.09 -0.12 -0.04 3.93 3.82 3m4oH1 LEU 63 H -0.15 0.02 0.05 -0.55 8.37 7.75 3m4oH1 LEU 63 HA -0.09 0.34 0.60 -0.75 4.35 4.45 3m4oH1 LEU 63 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.60 3m4oH1 LEU 63 HB3 -0.03 0.06 0.06 -0.04 1.64 1.69 3m4oH1 LEU 63 HG -0.04 -0.06 -0.06 -0.04 1.64 1.44 3m4oH1 LEU 63 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.82 3m4oH1 LEU 63 HD23 -0.02 0.05 -0.16 -0.04 0.89 0.72 3m4oH1 THR 76 HA 0.05 -0.15 0.24 -0.75 4.39 3.77 3m4oH1 THR 76 HB 0.02 -0.00 0.16 -0.04 4.32 4.45 3m4oH1 THR 76 HG23 0.06 0.02 0.14 -0.04 1.22 1.40 3m4oH1 ARG 77 H 0.03 0.01 0.06 -0.55 8.46 8.01 3m4oH1 ARG 77 HA 0.03 -0.06 0.24 -0.75 4.34 3.80 3m4oH1 ARG 77 HB2 0.02 -0.00 0.03 -0.04 1.90 1.90 3m4oH1 ARG 77 HB3 0.01 0.06 -0.04 -0.04 1.80 1.79 3m4oH1 ARG 77 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 3m4oH1 ARG 77 HG3 0.02 -0.01 0.10 -0.04 1.67 1.73 3m4oH1 ARG 77 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 3m4oH1 ARG 77 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 3m4oH1 SER 78 H 0.03 0.01 0.09 -0.55 8.46 8.04 3m4oH1 SER 78 HA 0.07 -0.02 0.36 -0.75 4.49 4.15 3m4oH1 SER 78 HB2 0.05 0.02 0.07 -0.04 3.95 4.05 3m4oH1 SER 78 HB3 0.03 -0.07 0.14 -0.04 3.93 3.99 3m4oH1 TRP 79 H 0.23 0.02 0.18 -0.55 7.97 7.85 3m4oH1 TRP 79 HA -0.04 0.05 0.42 -0.75 4.62 4.29 3m4oH1 TRP 79 HB2 -0.07 0.01 0.14 -0.04 3.23 3.27 3m4oH1 TRP 79 HB3 -0.04 -0.08 0.08 -0.04 3.23 3.15 3m4oH1 TRP 79 HD1 -0.06 0.00 0.02 -0.04 7.22 7.14 3m4oH1 TRP 79 HE1 -0.02 -0.07 -0.02 -0.04 10.20 10.05 3m4oH1 TRP 79 HE3 -0.03 -0.06 -0.17 -0.04 7.59 7.29 3m4oH1 TRP 79 HZ2 -0.02 -0.06 -0.04 -0.04 7.44 7.28 3m4oH1 TRP 79 HZ3 -0.02 -0.07 -0.08 -0.04 7.13 6.93 3m4oH1 TRP 79 HH2 -0.02 -0.07 -0.03 -0.04 7.19 7.03 3m4oH1 ARG 80 H -0.48 0.07 0.23 -0.55 8.46 7.73 3m4oH1 ARG 80 HA -0.30 0.12 0.83 -0.75 4.34 4.23 3m4oH1 ARG 80 HB2 -0.34 -0.06 0.15 -0.04 1.90 1.61 3m4oH1 ARG 80 HB3 -0.28 0.07 0.10 -0.04 1.80 1.66 3m4oH1 ARG 80 HG2 -0.13 0.06 -0.01 -0.04 1.67 1.55 3m4oH1 ARG 80 HG3 -0.13 -0.01 0.03 -0.04 1.67 1.52 3m4oH1 ARG 80 HD2 -0.11 -0.04 0.00 -0.04 3.22 3.03 3m4oH1 ARG 80 HD3 -0.12 0.01 0.02 -0.04 3.22 3.09 3m4oH1 PRO 81 HA -0.81 0.07 0.50 -0.51 4.44 3.69 3m4oH1 PRO 81 HB2 -0.18 0.04 -0.02 -0.04 2.28 2.08 3m4oH1 PRO 81 HB3 -0.15 -0.02 0.12 -0.04 2.02 1.92 3m4oH1 PRO 81 HG2 -0.11 -0.00 0.06 -0.04 2.03 1.93 3m4oH1 PRO 81 HG3 -0.13 0.03 0.05 -0.04 2.03 1.93 3m4oH1 PRO 81 HD2 -0.21 0.08 0.20 -0.04 3.68 3.71 3m4oH1 PRO 81 HD3 -0.22 0.21 0.19 -0.04 3.65 3.79 3m4oH1 PRO 82 HA -0.14 0.13 0.73 -0.51 4.44 4.65 3m4oH1 PRO 82 HB2 -0.05 -0.01 0.14 -0.04 2.28 2.32 3m4oH1 PRO 82 HB3 -0.04 -0.06 0.14 -0.04 2.02 2.01 3m4oH1 PRO 82 HG2 0.00 0.06 0.06 -0.04 2.03 2.12 3m4oH1 PRO 82 HG3 -0.01 0.11 0.02 -0.04 2.03 2.10 3m4oH1 PRO 82 HD2 -0.07 0.09 0.15 -0.04 3.68 3.81 3m4oH1 PRO 82 HD3 -0.12 0.18 0.03 -0.04 3.65 3.70 3m4oH1 GLN 83 H -0.06 0.15 0.07 -0.55 8.47 8.09 3m4oH1 GLN 83 HA -0.04 0.06 0.32 -0.75 4.36 3.94 3m4oH1 GLN 83 HB2 -0.08 0.12 0.40 -0.04 2.15 2.56 3m4oH1 GLN 83 HB3 -0.08 0.10 -0.09 -0.04 2.02 1.91 3m4oH1 GLN 83 HG2 -0.04 -0.03 0.08 -0.04 2.40 2.37 3m4oH1 GLN 83 HG3 -0.04 -0.02 0.06 -0.04 2.39 2.35 3m4oH1 GLN 83 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 3m4oH1 GLN 83 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.60 3m4oH1 ALA 84 H -0.10 0.14 -0.69 -0.55 8.40 7.21 3m4oH1 ALA 84 HA -0.04 0.17 0.47 -0.75 4.34 4.18 3m4oH1 ALA 84 HB3 -0.07 0.06 0.06 -0.04 1.41 1.41 3m4oH1 GLY 85 H -0.04 -0.11 -0.17 -0.55 8.43 7.57 3m4oH1 GLY 85 HA2 -0.01 0.17 0.60 -0.51 4.01 4.26 3m4oH1 GLY 85 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.75 3m4oH1 ASP 86 H -0.02 0.14 -0.86 -0.55 8.40 7.11 3m4oH1 ASP 86 HA -0.01 0.12 0.29 -0.75 4.63 4.27 3m4oH1 ASP 86 HB2 -0.02 -0.05 -0.04 -0.04 2.71 2.56 3m4oH1 ASP 86 HB3 -0.02 0.11 0.16 -0.04 2.70 2.91 3m4oH1 ARG 87 H -0.01 0.52 -0.15 -0.55 8.46 8.26 3m4oH1 ARG 87 HA -0.01 0.06 0.66 -0.75 4.34 4.29 3m4oH1 ARG 87 HB2 -0.02 -0.06 0.14 -0.04 1.90 1.91 3m4oH1 ARG 87 HB3 -0.02 0.10 0.09 -0.04 1.80 1.93 3m4oH1 ARG 87 HG2 -0.02 0.00 0.12 -0.04 1.67 1.73 3m4oH1 ARG 87 HG3 -0.03 0.07 -0.27 -0.04 1.67 1.40 3m4oH1 ARG 87 HD2 -0.05 -0.04 -0.11 -0.04 3.22 2.98 3m4oH1 ARG 87 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 3m4oH1 SER 88 H -0.01 0.08 0.13 -0.55 8.46 8.11 3m4oH1 SER 88 HA 0.00 0.16 0.67 -0.75 4.49 4.57 3m4oH1 SER 88 HB2 0.00 -0.03 0.07 -0.04 3.95 3.96 3m4oH1 SER 88 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 3m4oH1 LEU 89 H 0.02 0.21 0.08 -0.55 8.37 8.13 3m4oH1 LEU 89 HA 0.01 0.05 0.74 -0.75 4.35 4.41 3m4oH1 LEU 89 HB2 0.04 -0.06 -0.04 -0.04 1.64 1.55 3m4oH1 LEU 89 HB3 0.03 0.12 -0.08 -0.04 1.64 1.67 3m4oH1 LEU 89 HG 0.02 0.20 -0.28 -0.04 1.64 1.54 3m4oH1 LEU 89 HD13 0.03 -0.00 0.15 -0.04 0.93 1.06 3m4oH1 LEU 89 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 3m4oH1 ALA 90 H -0.00 -0.03 0.10 -0.55 8.40 7.92 3m4oH1 ALA 90 HA 0.04 0.09 0.13 -0.75 4.34 3.84 3m4oH1 ALA 90 HB3 -0.02 0.03 0.14 -0.04 1.41 1.51 3m4oH1 ASP 91 H 0.08 1.08 -0.35 -0.55 8.40 8.66 3m4oH1 ASP 91 HA 0.45 0.07 0.99 -0.75 4.63 5.38 3m4oH1 ASP 91 HB2 0.16 -0.00 -0.06 -0.04 2.71 2.77 3m4oH1 ASP 91 HB3 0.09 -0.03 -0.21 -0.04 2.70 2.51 3m4oH1 ASP 92 H 0.13 0.19 0.06 -0.55 8.40 8.24 3m4oH1 ASP 92 HA -0.03 0.20 0.65 -0.75 4.63 4.69 3m4oH1 ASP 92 HB2 -0.34 -0.02 0.05 -0.04 2.71 2.35 3m4oH1 ASP 92 HB3 -0.12 0.02 0.14 -0.04 2.70 2.71 3m4oH1 TYR 93 H 0.21 0.03 -0.22 -0.55 8.29 7.75 3m4oH1 TYR 93 HA -0.02 0.08 0.54 -0.75 4.56 4.41 3m4oH1 TYR 93 HB2 -0.02 0.01 -0.14 -0.04 3.06 2.87 3m4oH1 TYR 93 HB3 -0.05 0.19 -0.17 -0.04 2.98 2.91 3m4oH1 TYR 93 HD2 -0.02 -0.10 -0.19 -0.04 7.15 6.80 3m4oH1 TYR 93 HE2 -0.00 0.10 -0.07 -0.04 6.85 6.84 3m4oH1 ASP 94 H 0.03 0.12 0.38 -0.55 8.40 8.39 3m4oH1 ASP 94 HA 0.03 0.18 0.76 -0.75 4.63 4.85 3m4oH1 ASP 94 HB2 -0.40 0.06 0.11 -0.04 2.71 2.44 3m4oH1 ASP 94 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 3m4oH1 TYR 95 H -0.06 0.59 0.26 -0.55 8.29 8.53 3m4oH1 TYR 95 HA -0.13 0.15 0.76 -0.75 4.56 4.58 3m4oH1 TYR 95 HB2 -0.59 0.03 -0.20 -0.04 3.06 2.26 3m4oH1 TYR 95 HB3 -0.66 -0.02 0.09 -0.04 2.98 2.35 3m4oH1 TYR 95 HD2 0.04 -0.00 -0.30 -0.04 7.15 6.84 3m4oH1 TYR 95 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.75 3m4oH1 VAL 96 H -0.26 0.26 0.21 -0.55 8.24 7.90 3m4oH1 VAL 96 HA -0.08 0.31 1.17 -0.75 4.13 4.78 3m4oH1 VAL 96 HB -0.06 0.01 -0.01 -0.04 2.12 2.01 3m4oH1 VAL 96 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.73 3m4oH1 VAL 96 HG23 -0.06 -0.03 -0.35 -0.04 0.95 0.47 3m4oH1 MET 97 H -0.22 0.51 0.37 -0.55 8.47 8.58 3m4oH1 MET 97 HA -0.23 0.17 0.92 -0.75 4.52 4.62 3m4oH1 MET 97 HB2 -1.12 -0.02 -0.00 -0.04 2.15 0.97 3m4oH1 MET 97 HB3 -0.44 0.05 0.10 -0.04 2.03 1.70 3m4oH1 MET 97 HG2 -0.32 0.18 -0.34 -0.04 2.63 2.11 3m4oH1 MET 97 HG3 -0.12 -0.04 -0.29 -0.04 2.56 2.07 3m4oH1 MET 97 HE3 0.02 0.03 -0.04 -0.04 2.10 2.07 3m4oH1 TYR 98 H -0.08 0.22 0.20 -0.55 8.29 8.08 3m4oH1 TYR 98 HA -0.37 0.22 0.97 -0.75 4.56 4.63 3m4oH1 TYR 98 HB2 -0.67 -0.03 -0.01 -0.04 3.06 2.31 3m4oH1 TYR 98 HB3 -0.30 -0.03 0.11 -0.04 2.98 2.73 3m4oH1 TYR 98 HD2 -1.10 -0.08 -0.14 -0.04 7.15 5.80 3m4oH1 TYR 98 HE2 0.00 -0.05 -0.02 -0.04 6.85 6.74 3m4oH1 GLY 99 H -0.50 0.64 0.23 -0.55 8.43 8.25 3m4oH1 GLY 99 HA2 -0.11 0.06 0.88 -0.51 4.01 4.33 3m4oH1 GLY 99 HA3 -0.25 -0.09 0.10 -0.51 4.01 3.26 3m4oH1 THR 100 H -0.18 0.45 0.33 -0.55 8.28 8.33 3m4oH1 THR 100 HA -0.06 0.37 0.93 -0.75 4.39 4.87 3m4oH1 THR 100 HB -0.04 -0.12 0.14 -0.04 4.32 4.27 3m4oH1 THR 100 HG23 0.04 0.03 0.02 -0.04 1.22 1.27 3m4oH1 ALA 101 H 0.11 0.48 0.24 -0.55 8.40 8.68 3m4oH1 ALA 101 HA -0.07 0.28 1.04 -0.75 4.34 4.83 3m4oH1 ALA 101 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 3m4oH1 TYR 102 H -0.47 0.32 0.29 -0.55 8.29 7.88 3m4oH1 TYR 102 HA -0.08 0.27 1.07 -0.75 4.56 5.07 3m4oH1 TYR 102 HB2 -0.10 -0.02 -0.02 -0.04 3.06 2.88 3m4oH1 TYR 102 HB3 -0.09 0.03 -0.12 -0.04 2.98 2.76 3m4oH1 TYR 102 HD2 -0.15 0.05 -0.12 -0.04 7.15 6.89 3m4oH1 TYR 102 HE2 -0.21 -0.05 -0.43 -0.04 6.85 6.12 3m4oH1 LYS 103 H -0.74 0.11 0.26 -0.55 8.42 7.49 3m4oH1 LYS 103 HA -0.11 0.26 0.90 -0.75 4.32 4.61 3m4oH1 LYS 103 HB2 -0.27 -0.06 0.01 -0.04 1.87 1.51 3m4oH1 LYS 103 HB3 0.07 0.00 -0.12 -0.04 1.79 1.70 3m4oH1 LYS 103 HG2 -0.01 0.13 0.03 -0.04 1.46 1.57 3m4oH1 LYS 103 HG3 -0.06 -0.03 -0.03 -0.04 1.46 1.29 3m4oH1 LYS 103 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 3m4oH1 LYS 103 HD3 0.06 -0.07 0.15 -0.04 1.68 1.78 3m4oH1 LYS 103 HE2 0.03 0.03 0.06 -0.04 2.99 3.07 3m4oH1 LYS 103 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3m4oH1 PHE 104 H 0.12 0.25 0.14 -0.55 8.34 8.30 3m4oH1 PHE 104 HA -0.17 0.27 0.94 -0.75 4.62 4.91 3m4oH1 PHE 104 HB2 -0.06 -0.04 0.14 -0.04 3.15 3.15 3m4oH1 PHE 104 HB3 -0.09 0.03 0.04 -0.04 3.06 3.00 3m4oH1 PHE 104 HD2 -0.09 -0.00 -0.05 -0.04 7.28 7.09 3m4oH1 PHE 104 HE2 -0.06 0.20 -0.09 -0.04 7.38 7.40 3m4oH1 PHE 104 HZ -0.02 0.02 -0.12 -0.04 7.32 7.15 3m4oH1 GLU 105 H -0.08 0.68 0.31 -0.55 8.60 8.96 3m4oH1 GLU 105 HA 0.04 0.16 0.92 -0.75 4.29 4.66 3m4oH1 GLU 105 HB2 0.13 -0.03 -0.14 -0.04 2.09 2.02 3m4oH1 GLU 105 HB3 -0.04 -0.05 0.00 -0.04 1.99 1.87 3m4oH1 GLU 105 HG2 0.02 0.17 -0.28 -0.04 2.34 2.20 3m4oH1 GLU 105 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.33 3m4oH1 GLU 106 H 0.01 0.17 0.21 -0.55 8.60 8.45 3m4oH1 GLU 106 HA -0.01 0.21 0.90 -0.75 4.29 4.63 3m4oH1 GLU 106 HB2 0.00 -0.00 0.25 -0.04 2.09 2.30 3m4oH1 GLU 106 HB3 -0.00 -0.10 0.10 -0.04 1.99 1.94 3m4oH1 GLU 106 HG2 -0.00 0.01 0.03 -0.04 2.34 2.33 3m4oH1 GLU 106 HG3 -0.00 -0.00 0.07 -0.04 2.34 2.36 3m4oH1 VAL 107 H -0.02 0.46 0.05 -0.55 8.24 8.18 3m4oH1 VAL 107 HA -0.01 0.13 0.75 -0.75 4.13 4.24 3m4oH1 VAL 107 HB -0.02 0.05 0.05 -0.04 2.12 2.16 3m4oH1 VAL 107 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 3m4oH1 VAL 107 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.67 3m4oH1 SER 108 H -0.01 0.02 -0.47 -0.55 8.46 7.46 3m4oH1 SER 108 HA -0.00 0.05 0.29 -0.75 4.49 4.07 3m4oH1 SER 108 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 3m4oH1 SER 108 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.82 3m4oH1 LYS 109 H -0.00 0.05 0.14 -0.55 8.42 8.05 3m4oH1 LYS 109 HA 0.00 0.02 0.30 -0.75 4.32 3.89 3m4oH1 LYS 109 HB2 -0.00 0.31 0.18 -0.04 1.87 2.31 3m4oH1 LYS 109 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 3m4oH1 LYS 109 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 3m4oH1 LYS 109 HG3 -0.00 -0.01 -0.36 -0.04 1.46 1.05 3m4oH1 LYS 109 HD2 -0.00 0.08 -0.14 -0.04 1.69 1.59 3m4oH1 LYS 109 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 3m4oH1 LYS 109 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3m4oH1 LYS 109 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.85 3m4oH1 ASP 110 H -0.00 0.08 0.04 -0.55 8.40 7.97 3m4oH1 ASP 110 HA -0.00 0.06 0.26 -0.75 4.63 4.20 3m4oH1 ASP 110 HB2 0.01 0.01 0.17 -0.04 2.71 2.87 3m4oH1 ASP 110 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 3m4oH1 LEU 111 H -0.01 0.31 -0.15 -0.55 8.37 7.97 3m4oH1 LEU 111 HA -0.03 0.30 0.64 -0.75 4.35 4.51 3m4oH1 LEU 111 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 3m4oH1 LEU 111 HB3 -0.02 -0.07 -0.02 -0.04 1.64 1.49 3m4oH1 LEU 111 HG -0.00 0.01 0.10 -0.04 1.64 1.70 3m4oH1 LEU 111 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 3m4oH1 LEU 111 HD23 -0.02 0.07 0.17 -0.04 0.89 1.07 3m4oH1 ILE 112 H -0.07 0.39 0.30 -0.55 8.25 8.33 3m4oH1 ILE 112 HA -0.06 0.23 0.95 -0.75 4.18 4.55 3m4oH1 ILE 112 HB -0.07 -0.07 -0.16 -0.04 1.89 1.55 3m4oH1 ILE 112 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.35 3m4oH1 ILE 112 HG13 -0.03 0.25 -0.11 -0.04 1.21 1.28 3m4oH1 ILE 112 HG23 -0.06 0.00 -0.19 -0.04 0.93 0.64 3m4oH1 ILE 112 HD13 -0.03 -0.03 -0.18 -0.04 0.88 0.60 3m4oH1 ALA 113 H -0.12 0.50 0.36 -0.55 8.40 8.60 3m4oH1 ALA 113 HA -0.24 0.44 1.17 -0.75 4.34 4.95 3m4oH1 ALA 113 HB3 -0.28 -0.03 0.01 -0.04 1.41 1.06 3m4oH1 VAL 114 H -0.43 0.40 0.39 -0.55 8.24 8.05 3m4oH1 VAL 114 HA -0.64 0.29 1.22 -0.75 4.13 4.25 3m4oH1 VAL 114 HB -0.77 0.03 0.10 -0.04 2.12 1.44 3m4oH1 VAL 114 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.82 3m4oH1 VAL 114 HG23 -0.39 -0.01 -0.07 -0.04 0.95 0.44 3m4oH1 TYR 115 H -0.88 0.34 0.34 -0.55 8.29 7.53 3m4oH1 TYR 115 HA -0.52 0.60 1.18 -0.75 4.56 5.07 3m4oH1 TYR 115 HB2 -1.19 -0.27 0.32 -0.04 3.06 1.87 3m4oH1 TYR 115 HB3 -1.50 -0.00 0.06 -0.04 2.98 1.50 3m4oH1 TYR 115 HD2 -0.37 0.05 -0.04 -0.04 7.15 6.75 3m4oH1 TYR 115 HE2 -0.15 -0.03 -0.13 -0.04 6.85 6.51 3m4oH1 TYR 116 H -0.12 0.30 0.40 -0.55 8.29 8.32 3m4oH1 TYR 116 HA -0.18 0.41 1.18 -0.75 4.56 5.21 3m4oH1 TYR 116 HB2 -0.31 -0.07 0.02 -0.04 3.06 2.65 3m4oH1 TYR 116 HB3 -1.00 0.02 -0.19 -0.04 2.98 1.77 3m4oH1 TYR 116 HD2 -0.13 0.03 -0.30 -0.04 7.15 6.71 3m4oH1 TYR 116 HE2 -0.06 0.03 -0.13 -0.04 6.85 6.65 3m4oH1 SER 117 H -0.04 0.85 0.31 -0.55 8.46 9.04 3m4oH1 SER 117 HA -0.16 0.20 0.74 -0.75 4.49 4.51 3m4oH1 SER 117 HB2 -0.31 0.04 -0.03 -0.04 3.95 3.61 3m4oH1 SER 117 HB3 -0.18 0.08 0.19 -0.04 3.93 3.98 3m4oH1 PHE 118 H -0.21 0.65 -0.03 -0.55 8.34 8.19 3m4oH1 PHE 118 HA -0.08 0.27 0.83 -0.75 4.62 4.89 3m4oH1 PHE 118 HB2 -0.03 -0.02 0.21 -0.04 3.15 3.27 3m4oH1 PHE 118 HB3 -0.07 0.04 0.06 -0.04 3.06 3.06 3m4oH1 PHE 118 HD2 -0.09 0.08 -0.59 -0.04 7.28 6.63 3m4oH1 PHE 118 HE2 -0.17 0.10 -0.28 -0.04 7.38 6.99 3m4oH1 PHE 118 HZ -0.23 0.01 -0.25 -0.04 7.32 6.81 3m4oH1 GLY 119 H -0.03 0.33 -0.25 -0.55 8.43 7.94 3m4oH1 GLY 119 HA2 -0.04 0.04 0.26 -0.51 4.01 3.76 3m4oH1 GLY 119 HA3 -0.02 0.09 0.44 -0.51 4.01 4.01 3m4oH1 GLY 120 H -0.07 0.01 -0.33 -0.55 8.43 7.50 3m4oH1 GLY 120 HA2 -0.07 -0.01 0.23 -0.51 4.01 3.65 3m4oH1 GLY 120 HA3 -0.05 0.23 0.65 -0.51 4.01 4.33 3m4oH1 LEU 121 H 0.04 0.38 -0.36 -0.55 8.37 7.88 3m4oH1 LEU 121 HA 0.03 0.06 0.80 -0.75 4.35 4.48 3m4oH1 LEU 121 HB2 0.20 0.01 0.19 -0.04 1.64 2.00 3m4oH1 LEU 121 HB3 0.13 0.10 0.13 -0.04 1.64 1.96 3m4oH1 LEU 121 HG 0.03 0.11 0.01 -0.04 1.64 1.75 3m4oH1 LEU 121 HD13 0.07 0.02 -0.06 -0.04 0.93 0.91 3m4oH1 LEU 121 HD23 -0.05 -0.03 -0.12 -0.04 0.89 0.65 3m4oH1 LEU 122 H 0.06 0.10 0.14 -0.55 8.37 8.13 3m4oH1 LEU 122 HA 0.02 0.43 0.73 -0.75 4.35 4.78 3m4oH1 LEU 122 HB2 0.08 -0.05 0.01 -0.04 1.64 1.64 3m4oH1 LEU 122 HB3 0.16 -0.00 0.12 -0.04 1.64 1.88 3m4oH1 LEU 122 HG 0.00 0.16 -0.07 -0.04 1.64 1.70 3m4oH1 LEU 122 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3m4oH1 LEU 122 HD23 -0.09 -0.04 -0.16 -0.04 0.89 0.57 3m4oH1 MET 123 H 0.09 0.23 0.39 -0.55 8.47 8.63 3m4oH1 MET 123 HA 0.07 0.49 1.07 -0.75 4.52 5.40 3m4oH1 MET 123 HB2 0.27 0.04 -0.13 -0.04 2.15 2.29 3m4oH1 MET 123 HB3 0.19 -0.12 0.08 -0.04 2.03 2.14 3m4oH1 MET 123 HG2 0.01 -0.01 -0.35 -0.04 2.63 2.24 3m4oH1 MET 123 HG3 0.05 0.02 -0.01 -0.04 2.56 2.58 3m4oH1 MET 123 HE3 0.05 -0.01 -0.13 -0.04 2.10 1.97 3m4oH1 ARG 124 H -0.01 0.61 0.43 -0.55 8.46 8.94 3m4oH1 ARG 124 HA -0.28 0.38 1.02 -0.75 4.34 4.71 3m4oH1 ARG 124 HB2 0.08 -0.03 0.02 -0.04 1.90 1.93 3m4oH1 ARG 124 HB3 -0.02 -0.06 0.12 -0.04 1.80 1.79 3m4oH1 ARG 124 HG2 -0.19 0.03 -0.14 -0.04 1.67 1.32 3m4oH1 ARG 124 HG3 -0.08 0.01 -0.01 -0.04 1.67 1.55 3m4oH1 ARG 124 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.13 3m4oH1 ARG 124 HD3 -0.02 -0.01 -0.16 -0.04 3.22 2.99 3m4oH1 LEU 125 H -0.36 0.43 0.33 -0.55 8.37 8.23 3m4oH1 LEU 125 HA -0.13 0.30 1.10 -0.75 4.35 4.86 3m4oH1 LEU 125 HB2 -0.17 -0.01 -0.16 -0.04 1.64 1.26 3m4oH1 LEU 125 HB3 -0.26 -0.06 0.06 -0.04 1.64 1.34 3m4oH1 LEU 125 HG -0.32 -0.03 -0.13 -0.04 1.64 1.13 3m4oH1 LEU 125 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 3m4oH1 LEU 125 HD23 -0.39 -0.00 -0.15 -0.04 0.89 0.31 3m4oH1 GLU 126 H -0.06 0.34 0.33 -0.55 8.60 8.67 3m4oH1 GLU 126 HA -0.13 0.33 1.12 -0.75 4.29 4.85 3m4oH1 GLU 126 HB2 -0.07 -0.02 -0.13 -0.04 2.09 1.82 3m4oH1 GLU 126 HB3 -0.02 -0.23 0.22 -0.04 1.99 1.92 3m4oH1 GLU 126 HG2 -0.03 0.16 -0.04 -0.04 2.34 2.39 3m4oH1 GLU 126 HG3 -0.07 -0.00 -0.02 -0.04 2.34 2.21 3m4oH1 GLY 127 H -0.11 0.54 0.38 -0.55 8.43 8.69 3m4oH1 GLY 127 HA2 -0.05 0.27 0.42 -0.51 4.01 4.13 3m4oH1 GLY 127 HA3 -0.22 -0.10 0.50 -0.51 4.01 3.68 3m4oH1 ASN 128 H -0.32 -0.08 0.18 -0.55 8.53 7.76 3m4oH1 ASN 128 HA -0.09 0.12 0.02 -0.75 4.76 4.05 3m4oH1 ASN 128 HB2 -0.01 0.31 0.02 -0.04 2.88 3.16 3m4oH1 ASN 128 HB3 0.05 -0.04 0.02 -0.04 2.79 2.77 3m4oH1 ASN 128 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 3m4oH1 ASN 128 HD22 0.03 0.06 0.02 -0.04 7.74 7.81 3m4oH1 TYR 129 H -0.19 0.07 0.17 -0.55 8.29 7.79 3m4oH1 TYR 129 HA 0.03 0.12 0.42 -0.75 4.56 4.37 3m4oH1 TYR 129 HB2 0.05 0.07 0.08 -0.04 3.06 3.21 3m4oH1 TYR 129 HB3 0.04 0.04 0.12 -0.04 2.98 3.14 3m4oH1 TYR 129 HD2 0.08 0.03 -0.03 -0.04 7.15 7.19 3m4oH1 TYR 129 HE2 0.18 0.03 0.03 -0.04 6.85 7.05 3m4oH1 ARG 130 H -0.38 0.01 -0.44 -0.55 8.46 7.09 3m4oH1 ARG 130 HA 0.07 0.15 0.45 -0.75 4.34 4.26 3m4oH1 ARG 130 HB2 -0.16 0.05 -0.07 -0.04 1.90 1.68 3m4oH1 ARG 130 HB3 -0.03 0.10 0.02 -0.04 1.80 1.85 3m4oH1 ARG 130 HG2 0.02 0.06 -0.05 -0.04 1.67 1.66 3m4oH1 ARG 130 HG3 -0.50 -0.18 -0.07 -0.04 1.67 0.88 3m4oH1 ARG 130 HD2 -0.34 -0.01 -0.18 -0.04 3.22 2.65 3m4oH1 ARG 130 HD3 -0.37 0.07 -0.16 -0.04 3.22 2.72 3m4oH1 ASN 131 H 0.01 0.22 -0.88 -0.55 8.53 7.33 3m4oH1 ASN 131 HA -0.02 0.12 0.53 -0.75 4.76 4.64 3m4oH1 ASN 131 HB2 0.02 -0.07 0.15 -0.04 2.88 2.94 3m4oH1 ASN 131 HB3 -0.00 0.01 0.04 -0.04 2.79 2.79 3m4oH1 ASN 131 HD21 0.00 -0.13 0.00 -0.04 7.03 6.86 3m4oH1 ASN 131 HD22 0.03 -0.11 0.03 -0.04 7.74 7.65 3m4oH1 LEU 132 H 0.03 0.16 0.04 -0.55 8.37 8.04 3m4oH1 LEU 132 HA 0.00 0.08 0.26 -0.75 4.35 3.95 3m4oH1 LEU 132 HB2 0.03 0.05 0.09 -0.04 1.64 1.77 3m4oH1 LEU 132 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 3m4oH1 LEU 132 HG 0.03 -0.02 0.10 -0.04 1.64 1.71 3m4oH1 LEU 132 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 3m4oH1 LEU 132 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 3m4oH1 ASN 133 H 0.03 0.29 -1.24 -0.55 8.53 7.07 3m4oH1 ASN 133 HA 0.06 0.21 0.91 -0.75 4.76 5.19 3m4oH1 ASN 133 HB2 0.10 -0.09 -0.09 -0.04 2.88 2.76 3m4oH1 ASN 133 HB3 0.14 0.16 -0.03 -0.04 2.79 3.01 3m4oH1 ASN 133 HD21 0.10 -0.04 -0.09 -0.04 7.03 6.96 3m4oH1 ASN 133 HD22 0.14 0.08 -0.09 -0.04 7.74 7.84 3m4oH1 ASN 134 H 0.03 0.28 -0.08 -0.55 8.53 8.22 3m4oH1 ASN 134 HA 0.11 0.17 0.90 -0.75 4.76 5.19 3m4oH1 ASN 134 HB2 0.04 -0.02 -0.03 -0.04 2.88 2.83 3m4oH1 ASN 134 HB3 0.07 0.02 0.21 -0.04 2.79 3.05 3m4oH1 ASN 134 HD21 -0.03 -0.05 -0.11 -0.04 7.03 6.80 3m4oH1 ASN 134 HD22 -0.09 -0.05 -0.07 -0.04 7.74 7.49 3m4oH1 LEU 135 H 0.07 0.14 -0.08 -0.55 8.37 7.95 3m4oH1 LEU 135 HA -0.04 0.02 0.10 -0.75 4.35 3.68 3m4oH1 LEU 135 HB2 0.06 0.05 0.07 -0.04 1.64 1.77 3m4oH1 LEU 135 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 3m4oH1 LEU 135 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 3m4oH1 LEU 135 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 3m4oH1 LEU 135 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 3m4oH1 LYS 136 H -0.11 0.07 0.09 -0.55 8.42 7.92 3m4oH1 LYS 136 HA -0.39 0.16 0.44 -0.75 4.32 3.77 3m4oH1 LYS 136 HB2 -0.13 -0.04 0.14 -0.04 1.87 1.80 3m4oH1 LYS 136 HB3 -0.21 0.04 0.19 -0.04 1.79 1.77 3m4oH1 LYS 136 HG2 -0.39 -0.00 0.03 -0.04 1.46 1.06 3m4oH1 LYS 136 HG3 -0.92 0.06 -0.02 -0.04 1.46 0.53 3m4oH1 LYS 136 HD2 -0.25 0.03 -0.03 -0.04 1.69 1.39 3m4oH1 LYS 136 HD3 -0.17 -0.08 0.08 -0.04 1.68 1.47 3m4oH1 LYS 136 HE2 -0.15 0.01 0.00 -0.04 2.99 2.81 3m4oH1 LYS 136 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.84 3m4oH1 GLN 137 H 0.22 0.49 -0.38 -0.55 8.47 8.26 3m4oH1 GLN 137 HA 0.09 0.06 -0.10 -0.75 4.36 3.66 3m4oH1 GLN 137 HB2 0.09 -0.12 -0.12 -0.04 2.15 1.95 3m4oH1 GLN 137 HB3 0.11 0.23 -0.06 -0.04 2.02 2.26 3m4oH1 GLN 137 HG2 0.08 -0.32 0.13 -0.04 2.40 2.25 3m4oH1 GLN 137 HG3 0.07 0.01 0.03 -0.04 2.39 2.46 3m4oH1 GLN 137 HE21 0.06 0.05 -0.00 -0.04 6.97 7.04 3m4oH1 GLN 137 HE22 0.06 -0.01 0.02 -0.04 7.69 7.72 3m4oH1 GLU 138 H 0.08 0.05 0.17 -0.55 8.60 8.35 3m4oH1 GLU 138 HA 0.05 0.09 0.75 -0.75 4.29 4.43 3m4oH1 GLU 138 HB2 0.08 -0.07 0.17 -0.04 2.09 2.22 3m4oH1 GLU 138 HB3 0.09 0.05 -0.00 -0.04 1.99 2.09 3m4oH1 GLU 138 HG2 0.06 0.01 0.08 -0.04 2.34 2.46 3m4oH1 GLU 138 HG3 0.06 -0.01 0.06 -0.04 2.34 2.41 3m4oH1 ASN 139 H 0.08 -0.08 0.00 -0.55 8.53 7.99 3m4oH1 ASN 139 HA 0.06 0.09 0.57 -0.75 4.76 4.73 3m4oH1 ASN 139 HB2 0.10 -0.09 0.07 -0.04 2.88 2.93 3m4oH1 ASN 139 HB3 0.16 0.01 0.05 -0.04 2.79 2.97 3m4oH1 ASN 139 HD21 0.17 -0.01 -0.01 -0.04 7.03 7.14 3m4oH1 ASN 139 HD22 0.20 0.19 0.08 -0.04 7.74 8.17 3m4oH1 ALA 140 H -0.13 0.06 0.02 -0.55 8.40 7.80 3m4oH1 ALA 140 HA 0.03 0.07 0.17 -0.75 4.34 3.86 3m4oH1 ALA 140 HB3 -0.32 0.08 0.11 -0.04 1.41 1.24 3m4oH1 TYR 141 H 0.33 0.15 -0.09 -0.55 8.29 8.14 3m4oH1 TYR 141 HA -0.05 0.28 1.04 -0.75 4.56 5.08 3m4oH1 TYR 141 HB2 -0.02 0.04 -0.01 -0.04 3.06 3.03 3m4oH1 TYR 141 HB3 -0.05 -0.03 0.05 -0.04 2.98 2.91 3m4oH1 TYR 141 HD2 0.06 -0.08 -0.13 -0.04 7.15 6.97 3m4oH1 TYR 141 HE2 0.20 0.02 -0.12 -0.04 6.85 6.91 3m4oH1 LEU 142 H -0.14 0.45 0.29 -0.55 8.37 8.42 3m4oH1 LEU 142 HA -0.05 0.26 0.68 -0.75 4.35 4.49 3m4oH1 LEU 142 HB2 -0.07 0.09 0.00 -0.04 1.64 1.62 3m4oH1 LEU 142 HB3 -0.66 -0.03 -0.05 -0.04 1.64 0.86 3m4oH1 LEU 142 HG -0.18 -0.07 -0.31 -0.04 1.64 1.04 3m4oH1 LEU 142 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3m4oH1 LEU 142 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.51 3m4oH1 LEU 143 H -0.13 0.24 0.08 -0.55 8.37 8.01 3m4oH1 LEU 143 HA -0.22 0.24 1.06 -0.75 4.35 4.68 3m4oH1 LEU 143 HB2 -0.76 -0.08 0.07 -0.04 1.64 0.83 3m4oH1 LEU 143 HB3 -1.25 -0.00 -0.06 -0.04 1.64 0.29 3m4oH1 LEU 143 HG -0.17 0.01 -0.35 -0.04 1.64 1.09 3m4oH1 LEU 143 HD13 -0.15 -0.01 -0.22 -0.04 0.93 0.51 3m4oH1 LEU 143 HD23 -0.28 0.02 -0.13 -0.04 0.89 0.45 3m4oH1 ILE 144 H -0.07 0.96 0.45 -0.55 8.25 9.04 3m4oH1 ILE 144 HA 0.03 0.41 1.08 -0.75 4.18 4.94 3m4oH1 ILE 144 HB -0.32 -0.02 0.09 -0.04 1.89 1.60 3m4oH1 ILE 144 HG12 -0.07 0.01 -0.27 -0.04 1.49 1.11 3m4oH1 ILE 144 HG13 -0.10 0.04 -0.22 -0.04 1.21 0.89 3m4oH1 ILE 144 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 3m4oH1 ILE 144 HD13 -0.25 -0.01 -0.17 -0.04 0.88 0.41 3m4oH1 ARG 145 H 0.14 0.44 0.35 -0.55 8.46 8.84 3m4oH1 ARG 145 HA -0.03 -0.04 0.98 -0.75 4.34 4.49 3m4oH1 ARG 145 HB2 -0.05 0.08 0.21 -0.04 1.90 2.10 3m4oH1 ARG 145 HB3 0.14 -0.04 -0.08 -0.04 1.80 1.78 3m4oH1 ARG 145 HG2 0.04 0.01 0.08 -0.04 1.67 1.76 3m4oH1 ARG 145 HG3 -0.04 -0.00 -0.18 -0.04 1.67 1.41 3m4oH1 ARG 145 HD2 -0.35 0.17 -0.07 -0.04 3.22 2.93 3m4oH1 ARG 145 HD3 -1.08 -0.05 -0.16 -0.04 3.22 1.90 3m4oH1 ARG 146 H 0.06 0.13 0.11 -0.55 8.46 8.21 3m4oH1 ARG 146 HA 0.13 0.09 0.24 -0.75 4.34 4.05 3m4oH1 ARG 146 HB2 0.04 0.09 -0.19 -0.04 1.90 1.80 3m4oH1 ARG 146 HB3 0.05 0.05 0.05 -0.04 1.80 1.91 3m4oH1 ARG 146 HG2 0.02 0.06 0.03 -0.04 1.67 1.73 3m4oH1 ARG 146 HG3 -0.01 -0.15 -0.04 -0.04 1.67 1.44 3m4oH1 ARG 146 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.06 3m4oH1 ARG 146 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17