============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 19 0.840 177.190 21.507 -14.786 -99.200 -91.000 PHE 20 1.000 172.623 26.198 -20.661 -99.200 -91.000 TRP 37 1.040 188.310 26.492 -30.049 -99.200 -91.000 TRP6 37 1.020 189.780 27.518 -31.592 -99.200 -91.000 HIS 66 0.900 148.293 27.678 -23.496 -99.200 -91.000 PHE 68 1.000 154.033 33.539 -16.103 -99.200 -91.000 PHE 72 1.000 149.224 41.527 -11.575 -99.200 -91.000 TRP 96 1.040 140.376 53.875 -21.325 -99.200 -91.000 TRP6 96 1.020 140.390 51.550 -20.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df1N1 ALA 1 HA 0.02 0.01 0.06 -0.75 4.34 3.67 3df1N1 ALA 1 HB3 0.01 -0.02 -0.10 -0.04 1.41 1.26 3df1N1 LYS 2 H 0.01 0.10 0.03 -0.55 8.42 8.00 3df1N1 LYS 2 HA 0.00 -0.05 0.43 -0.75 4.32 3.95 3df1N1 LYS 2 HB2 0.00 0.31 -0.15 -0.04 1.87 1.99 3df1N1 LYS 2 HB3 -0.00 -0.26 0.04 -0.04 1.79 1.53 3df1N1 LYS 2 HG2 0.01 0.06 -0.05 -0.04 1.46 1.43 3df1N1 LYS 2 HG3 0.00 0.05 -0.05 -0.04 1.46 1.42 3df1N1 LYS 2 HD2 0.00 -0.06 0.10 -0.04 1.69 1.69 3df1N1 LYS 2 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 3df1N1 LYS 2 HE2 -0.00 -0.17 0.03 -0.04 2.99 2.81 3df1N1 LYS 2 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 3df1N1 GLN 3 H 0.00 0.12 0.16 -0.55 8.47 8.20 3df1N1 GLN 3 HA 0.00 0.19 0.47 -0.75 4.36 4.27 3df1N1 GLN 3 HB2 0.00 -0.00 0.16 -0.04 2.15 2.27 3df1N1 GLN 3 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 3df1N1 GLN 3 HG2 0.00 0.02 0.02 -0.04 2.40 2.40 3df1N1 GLN 3 HG3 0.00 0.01 0.01 -0.04 2.39 2.37 3df1N1 GLN 3 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 3df1N1 GLN 3 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3df1N1 SER 4 H -0.00 0.07 0.05 -0.55 8.46 8.04 3df1N1 SER 4 HA -0.00 0.09 0.38 -0.75 4.49 4.20 3df1N1 SER 4 HB2 -0.01 0.07 0.06 -0.04 3.95 4.03 3df1N1 SER 4 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 3df1N1 MET 5 H -0.00 -0.01 -0.42 -0.55 8.47 7.49 3df1N1 MET 5 HA -0.01 0.04 0.43 -0.75 4.52 4.22 3df1N1 MET 5 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 3df1N1 MET 5 HB3 -0.01 0.12 -0.04 -0.04 2.03 2.06 3df1N1 MET 5 HG2 -0.01 -0.11 -0.01 -0.04 2.63 2.45 3df1N1 MET 5 HG3 -0.01 0.03 -0.02 -0.04 2.56 2.53 3df1N1 MET 5 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 3df1N1 LYS 6 H -0.00 0.51 -0.07 -0.55 8.42 8.30 3df1N1 LYS 6 HA -0.00 0.07 0.38 -0.75 4.32 4.01 3df1N1 LYS 6 HB2 0.00 0.05 0.24 -0.04 1.87 2.12 3df1N1 LYS 6 HB3 0.00 -0.03 0.03 -0.04 1.79 1.76 3df1N1 LYS 6 HG2 0.01 0.05 0.07 -0.04 1.46 1.55 3df1N1 LYS 6 HG3 0.00 0.44 0.05 -0.04 1.46 1.91 3df1N1 LYS 6 HD2 0.01 -0.16 -0.04 -0.04 1.69 1.45 3df1N1 LYS 6 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3df1N1 LYS 6 HE2 0.01 0.29 -0.04 -0.04 2.99 3.22 3df1N1 LYS 6 HE3 0.01 -0.17 -0.24 -0.04 2.99 2.55 3df1N1 ALA 7 H -0.00 0.37 -0.16 -0.55 8.40 8.07 3df1N1 ALA 7 HA -0.00 0.01 0.49 -0.75 4.34 4.09 3df1N1 ALA 7 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 3df1N1 ARG 8 H -0.01 0.39 -0.23 -0.55 8.46 8.06 3df1N1 ARG 8 HA -0.02 -0.07 0.37 -0.75 4.34 3.87 3df1N1 ARG 8 HB2 -0.01 0.12 0.30 -0.04 1.90 2.27 3df1N1 ARG 8 HB3 -0.02 0.11 0.11 -0.04 1.80 1.96 3df1N1 ARG 8 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 3df1N1 ARG 8 HG3 -0.02 -0.05 0.09 -0.04 1.67 1.64 3df1N1 ARG 8 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 3df1N1 ARG 8 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 3df1N1 GLU 9 H -0.02 0.47 -0.54 -0.55 8.60 7.96 3df1N1 GLU 9 HA -0.03 0.02 0.51 -0.75 4.29 4.03 3df1N1 GLU 9 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 3df1N1 GLU 9 HB3 -0.02 0.24 0.21 -0.04 1.99 2.38 3df1N1 GLU 9 HG2 -0.03 0.17 -0.05 -0.04 2.34 2.38 3df1N1 GLU 9 HG3 -0.03 -0.07 -0.19 -0.04 2.34 2.01 3df1N1 VAL 10 H -0.01 0.31 0.10 -0.55 8.24 8.09 3df1N1 VAL 10 HA -0.01 -0.02 0.37 -0.75 4.13 3.73 3df1N1 VAL 10 HB -0.01 0.11 0.17 -0.04 2.12 2.35 3df1N1 VAL 10 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 3df1N1 VAL 10 HG23 -0.00 0.04 0.14 -0.04 0.95 1.09 3df1N1 LYS 11 H -0.02 0.43 -0.42 -0.55 8.42 7.86 3df1N1 LYS 11 HA -0.01 -0.03 0.39 -0.75 4.32 3.91 3df1N1 LYS 11 HB2 -0.03 0.10 0.15 -0.04 1.87 2.05 3df1N1 LYS 11 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.69 3df1N1 LYS 11 HG2 -0.02 0.27 -0.01 -0.04 1.46 1.66 3df1N1 LYS 11 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 3df1N1 LYS 11 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 3df1N1 LYS 11 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 3df1N1 LYS 11 HE2 -0.01 0.15 -0.04 -0.04 2.99 3.04 3df1N1 LYS 11 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3df1N1 ARG 12 H -0.03 0.36 0.06 -0.55 8.46 8.29 3df1N1 ARG 12 HA -0.06 0.03 0.38 -0.75 4.34 3.94 3df1N1 ARG 12 HB2 -0.04 0.10 0.18 -0.04 1.90 2.09 3df1N1 ARG 12 HB3 -0.06 -0.01 0.07 -0.04 1.80 1.76 3df1N1 ARG 12 HG2 -0.07 0.03 0.22 -0.04 1.67 1.80 3df1N1 ARG 12 HG3 -0.05 -0.14 0.16 -0.04 1.67 1.59 3df1N1 ARG 12 HD2 -0.04 0.13 0.14 -0.04 3.22 3.41 3df1N1 ARG 12 HD3 -0.05 0.12 0.09 -0.04 3.22 3.34 3df1N1 VAL 13 H -0.02 0.38 -0.51 -0.55 8.24 7.54 3df1N1 VAL 13 HA -0.01 0.04 0.43 -0.75 4.13 3.84 3df1N1 VAL 13 HB -0.00 0.12 0.23 -0.04 2.12 2.42 3df1N1 VAL 13 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3df1N1 VAL 13 HG23 -0.01 0.06 -0.07 -0.04 0.95 0.89 3df1N1 ALA 14 H 0.00 0.57 0.17 -0.55 8.40 8.60 3df1N1 ALA 14 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 3df1N1 ALA 14 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 3df1N1 LEU 15 H -0.00 0.76 -0.22 -0.55 8.37 8.36 3df1N1 LEU 15 HA 0.03 -0.04 0.39 -0.75 4.35 3.97 3df1N1 LEU 15 HB2 -0.05 0.17 0.02 -0.04 1.64 1.74 3df1N1 LEU 15 HB3 -0.06 -0.12 -0.10 -0.04 1.64 1.32 3df1N1 LEU 15 HG -0.03 0.09 -0.01 -0.04 1.64 1.64 3df1N1 LEU 15 HD13 -0.06 -0.02 -0.25 -0.04 0.93 0.56 3df1N1 LEU 15 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 3df1N1 ALA 16 H -0.02 0.68 0.01 -0.55 8.40 8.52 3df1N1 ALA 16 HA 0.07 -0.08 0.15 -0.75 4.34 3.72 3df1N1 ALA 16 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 3df1N1 ASP 17 H 0.07 0.30 -1.06 -0.55 8.40 7.16 3df1N1 ASP 17 HA 0.08 0.08 0.72 -0.75 4.63 4.76 3df1N1 ASP 17 HB2 0.05 0.04 0.22 -0.04 2.71 2.97 3df1N1 ASP 17 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.66 3df1N1 LYS 18 H 0.07 0.38 0.18 -0.55 8.42 8.50 3df1N1 LYS 18 HA 0.05 0.01 0.31 -0.75 4.32 3.94 3df1N1 LYS 18 HB2 0.09 -0.03 0.01 -0.04 1.87 1.90 3df1N1 LYS 18 HB3 0.06 -0.03 0.14 -0.04 1.79 1.92 3df1N1 LYS 18 HG2 0.09 0.52 0.21 -0.04 1.46 2.23 3df1N1 LYS 18 HG3 0.18 -0.10 0.08 -0.04 1.46 1.58 3df1N1 LYS 18 HD2 0.10 -0.03 -0.03 -0.04 1.69 1.69 3df1N1 LYS 18 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.65 3df1N1 LYS 18 HE2 0.04 -0.02 -0.41 -0.04 2.99 2.56 3df1N1 LYS 18 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.92 3df1N1 TYR 19 H 0.23 0.34 -0.18 -0.55 8.29 8.13 3df1N1 TYR 19 HA 0.05 0.13 0.67 -0.75 4.56 4.66 3df1N1 TYR 19 HB2 0.05 0.03 0.12 -0.04 3.06 3.23 3df1N1 TYR 19 HB3 0.12 -0.08 0.11 -0.04 2.98 3.09 3df1N1 TYR 19 HD2 0.07 -0.01 -0.09 -0.04 7.15 7.08 3df1N1 TYR 19 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 3df1N1 PHE 20 H 0.41 0.25 -0.01 -0.55 8.34 8.44 3df1N1 PHE 20 HA 0.09 -0.08 0.44 -0.75 4.62 4.32 3df1N1 PHE 20 HB2 0.07 -0.06 0.07 -0.04 3.15 3.19 3df1N1 PHE 20 HB3 0.04 0.35 0.14 -0.04 3.06 3.55 3df1N1 PHE 20 HD2 0.06 -0.07 0.08 -0.04 7.28 7.30 3df1N1 PHE 20 HE2 0.03 -0.01 0.15 -0.04 7.38 7.50 3df1N1 PHE 20 HZ 0.02 -0.04 0.10 -0.04 7.32 7.35 3df1N1 ALA 21 H 0.18 0.52 -0.14 -0.55 8.40 8.42 3df1N1 ALA 21 HA 0.00 -0.05 0.37 -0.75 4.34 3.90 3df1N1 ALA 21 HB3 0.06 0.04 0.20 -0.04 1.41 1.66 3df1N1 LYS 22 H -0.01 0.12 -1.10 -0.55 8.42 6.88 3df1N1 LYS 22 HA -0.04 0.09 0.85 -0.75 4.32 4.47 3df1N1 LYS 22 HB2 -0.03 0.07 -0.14 -0.04 1.87 1.73 3df1N1 LYS 22 HB3 -0.09 0.18 0.14 -0.04 1.79 1.98 3df1N1 LYS 22 HG2 -0.09 -0.09 -0.06 -0.04 1.46 1.17 3df1N1 LYS 22 HG3 -0.05 -0.06 0.10 -0.04 1.46 1.40 3df1N1 LYS 22 HD2 -0.07 -0.11 0.02 -0.04 1.69 1.49 3df1N1 LYS 22 HD3 -0.06 0.10 0.07 -0.04 1.68 1.75 3df1N1 LYS 22 HE2 -0.25 0.14 0.11 -0.04 2.99 2.95 3df1N1 LYS 22 HE3 -0.20 -0.09 -0.03 -0.04 2.99 2.63 3df1N1 ARG 23 H -0.06 0.33 0.33 -0.55 8.46 8.51 3df1N1 ARG 23 HA -0.08 0.18 1.04 -0.75 4.34 4.73 3df1N1 ARG 23 HB2 -0.05 0.03 0.01 -0.04 1.90 1.85 3df1N1 ARG 23 HB3 -0.05 -0.06 0.10 -0.04 1.80 1.74 3df1N1 ARG 23 HG2 -0.13 0.04 -0.08 -0.04 1.67 1.47 3df1N1 ARG 23 HG3 -0.24 0.08 -0.17 -0.04 1.67 1.30 3df1N1 ARG 23 HD2 -0.55 -0.01 -0.04 -0.04 3.22 2.58 3df1N1 ARG 23 HD3 -0.11 -0.04 -0.02 -0.04 3.22 3.01 3df1N1 ALA 24 H -0.19 0.76 0.39 -0.55 8.40 8.81 3df1N1 ALA 24 HA -0.29 0.05 0.59 -0.75 4.34 3.94 3df1N1 ALA 24 HB3 -1.20 0.03 0.20 -0.04 1.41 0.40 3df1N1 GLU 25 H -0.12 0.16 -1.11 -0.55 8.60 6.97 3df1N1 GLU 25 HA -0.10 0.15 0.59 -0.75 4.29 4.17 3df1N1 GLU 25 HB2 -0.06 -0.00 -0.16 -0.04 2.09 1.82 3df1N1 GLU 25 HB3 -0.06 0.04 -0.04 -0.04 1.99 1.88 3df1N1 GLU 25 HG2 -0.08 -0.11 -0.31 -0.04 2.34 1.80 3df1N1 GLU 25 HG3 -0.06 0.09 -0.12 -0.04 2.34 2.21 3df1N1 LEU 26 H -0.08 0.39 -0.04 -0.55 8.37 8.09 3df1N1 LEU 26 HA -0.05 0.06 0.31 -0.75 4.35 3.92 3df1N1 LEU 26 HB2 -0.02 -0.07 0.11 -0.04 1.64 1.63 3df1N1 LEU 26 HB3 -0.04 0.16 0.18 -0.04 1.64 1.90 3df1N1 LEU 26 HG -0.00 -0.06 -0.27 -0.04 1.64 1.27 3df1N1 LEU 26 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 3df1N1 LEU 26 HD23 -0.06 0.00 0.02 -0.04 0.89 0.81 3df1N1 LYS 27 H -0.07 0.20 -0.66 -0.55 8.42 7.34 3df1N1 LYS 27 HA -0.01 0.01 0.35 -0.75 4.32 3.91 3df1N1 LYS 27 HB2 -0.02 0.06 -0.03 -0.04 1.87 1.84 3df1N1 LYS 27 HB3 -0.04 0.01 0.07 -0.04 1.79 1.80 3df1N1 LYS 27 HG2 -0.11 0.38 0.07 -0.04 1.46 1.76 3df1N1 LYS 27 HG3 -0.06 -0.19 0.01 -0.04 1.46 1.18 3df1N1 LYS 27 HD2 -0.06 0.03 0.06 -0.04 1.69 1.67 3df1N1 LYS 27 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 3df1N1 LYS 27 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 3df1N1 LYS 27 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 3df1N1 ALA 28 H -0.04 0.26 -0.12 -0.55 8.40 7.95 3df1N1 ALA 28 HA -0.02 0.10 0.37 -0.75 4.34 4.04 3df1N1 ALA 28 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 3df1N1 ILE 29 H -0.03 0.23 -1.11 -0.55 8.25 6.79 3df1N1 ILE 29 HA -0.04 0.17 0.79 -0.75 4.18 4.34 3df1N1 ILE 29 HB -0.05 -0.09 0.18 -0.04 1.89 1.89 3df1N1 ILE 29 HG12 -0.04 0.02 -0.18 -0.04 1.49 1.24 3df1N1 ILE 29 HG13 -0.05 0.28 -0.24 -0.04 1.21 1.16 3df1N1 ILE 29 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.68 3df1N1 ILE 29 HD13 -0.05 -0.05 -0.28 -0.04 0.88 0.46 3df1N1 ILE 30 H -0.03 0.61 0.22 -0.55 8.25 8.50 3df1N1 ILE 30 HA -0.09 0.23 0.92 -0.75 4.18 4.49 3df1N1 ILE 30 HB 0.01 -0.05 0.02 -0.04 1.89 1.83 3df1N1 ILE 30 HG12 -0.16 -0.03 -0.05 -0.04 1.49 1.22 3df1N1 ILE 30 HG13 -0.13 0.08 -0.29 -0.04 1.21 0.83 3df1N1 ILE 30 HG23 -0.22 -0.02 -0.10 -0.04 0.93 0.55 3df1N1 ILE 30 HD13 -0.04 0.02 0.05 -0.04 0.88 0.86 3df1N1 SER 31 H 0.02 0.19 0.10 -0.55 8.46 8.23 3df1N1 SER 31 HA 0.09 -0.09 0.52 -0.75 4.49 4.26 3df1N1 SER 31 HB2 0.02 -0.02 0.21 -0.04 3.95 4.12 3df1N1 SER 31 HB3 0.04 0.02 0.24 -0.04 3.93 4.19 3df1N1 ASP 32 H 0.03 0.70 -0.33 -0.55 8.40 8.26 3df1N1 ASP 32 HA 0.02 0.05 0.49 -0.75 4.63 4.45 3df1N1 ASP 32 HB2 0.00 -0.17 0.13 -0.04 2.71 2.63 3df1N1 ASP 32 HB3 0.00 0.15 -0.22 -0.04 2.70 2.59 3df1N1 VAL 33 H 0.00 0.11 0.05 -0.55 8.24 7.86 3df1N1 VAL 33 HA 0.02 0.19 0.68 -0.75 4.13 4.27 3df1N1 VAL 33 HB 0.00 -0.02 0.20 -0.04 2.12 2.26 3df1N1 VAL 33 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.90 3df1N1 VAL 33 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 3df1N1 ASN 34 H 0.02 0.56 0.18 -0.55 8.53 8.75 3df1N1 ASN 34 HA -0.02 -0.01 0.32 -0.75 4.76 4.30 3df1N1 ASN 34 HB2 -0.09 -0.33 0.22 -0.04 2.88 2.64 3df1N1 ASN 34 HB3 -0.04 0.15 0.17 -0.04 2.79 3.03 3df1N1 ASN 34 HD21 -0.02 0.45 0.06 -0.04 7.03 7.47 3df1N1 ASN 34 HD22 -0.05 -0.09 -0.26 -0.04 7.74 7.30 3df1N1 ALA 35 H -0.11 0.09 0.08 -0.55 8.40 7.91 3df1N1 ALA 35 HA 0.01 0.08 0.31 -0.75 4.34 3.98 3df1N1 ALA 35 HB3 -0.27 -0.00 0.12 -0.04 1.41 1.22 3df1N1 ARG 40 HA 0.12 0.23 0.46 -0.75 4.34 4.40 3df1N1 ARG 40 HB2 0.11 -0.19 0.06 -0.04 1.90 1.84 3df1N1 ARG 40 HB3 0.07 0.04 0.02 -0.04 1.80 1.89 3df1N1 ARG 40 HG2 0.08 0.04 0.08 -0.04 1.67 1.82 3df1N1 ARG 40 HG3 0.08 -0.09 -0.19 -0.04 1.67 1.44 3df1N1 ARG 40 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.12 3df1N1 ARG 40 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 3df1N1 TRP 41 H 0.25 0.15 0.00 -0.55 7.97 7.83 3df1N1 TRP 41 HA -0.00 0.24 0.75 -0.75 4.62 4.86 3df1N1 TRP 41 HB2 -0.00 0.12 -0.24 -0.04 3.23 3.07 3df1N1 TRP 41 HB3 -0.00 -0.31 -0.09 -0.04 3.23 2.80 3df1N1 TRP 41 HD1 -0.00 -0.08 -0.05 -0.04 7.22 7.04 3df1N1 TRP 41 HE1 -0.00 0.03 0.01 -0.04 10.20 10.20 3df1N1 TRP 41 HE3 -0.00 0.73 0.10 -0.04 7.59 8.37 3df1N1 TRP 41 HZ2 -0.00 -0.01 0.03 -0.04 7.44 7.42 3df1N1 TRP 41 HZ3 -0.00 0.25 0.12 -0.04 7.13 7.46 3df1N1 TRP 41 HH2 -0.00 0.00 0.05 -0.04 7.19 7.20 3df1N1 ASN 42 H -0.45 0.23 0.13 -0.55 8.53 7.89 3df1N1 ASN 42 HA -0.04 0.20 0.53 -0.75 4.76 4.69 3df1N1 ASN 42 HB2 -0.23 0.07 0.10 -0.04 2.88 2.78 3df1N1 ASN 42 HB3 -0.23 -0.01 0.06 -0.04 2.79 2.57 3df1N1 ASN 42 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 3df1N1 ASN 42 HD22 -0.08 0.02 -0.03 -0.04 7.74 7.61 3df1N1 ALA 43 H -0.31 0.13 0.05 -0.55 8.40 7.72 3df1N1 ALA 43 HA -0.01 0.14 0.37 -0.75 4.34 4.09 3df1N1 ALA 43 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 3df1N1 VAL 44 H 0.25 0.01 -0.61 -0.55 8.24 7.34 3df1N1 VAL 44 HA 0.13 0.13 0.58 -0.75 4.13 4.21 3df1N1 VAL 44 HB 0.28 0.06 -0.06 -0.04 2.12 2.36 3df1N1 VAL 44 HG13 0.07 -0.00 -0.11 -0.04 0.97 0.88 3df1N1 VAL 44 HG23 0.24 0.00 -0.06 -0.04 0.95 1.09 3df1N1 LEU 45 H 0.10 0.33 -0.22 -0.55 8.37 8.03 3df1N1 LEU 45 HA 0.06 0.05 0.53 -0.75 4.35 4.23 3df1N1 LEU 45 HB2 0.07 0.09 0.19 -0.04 1.64 1.95 3df1N1 LEU 45 HB3 0.03 -0.00 0.17 -0.04 1.64 1.80 3df1N1 LEU 45 HG 0.04 -0.02 0.16 -0.04 1.64 1.78 3df1N1 LEU 45 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 3df1N1 LEU 45 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 3df1N1 LYS 46 H 0.05 -0.06 -0.87 -0.55 8.42 6.99 3df1N1 LYS 46 HA 0.03 0.18 0.88 -0.75 4.32 4.66 3df1N1 LYS 46 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 3df1N1 LYS 46 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 3df1N1 LYS 46 HG2 -0.01 0.32 -0.14 -0.04 1.46 1.59 3df1N1 LYS 46 HG3 -0.01 -0.10 -0.09 -0.04 1.46 1.22 3df1N1 LYS 46 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 3df1N1 LYS 46 HD3 0.01 0.21 -0.01 -0.04 1.68 1.85 3df1N1 LYS 46 HE2 -0.00 -0.02 -0.11 -0.04 2.99 2.81 3df1N1 LYS 46 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 3df1N1 LEU 47 H 0.06 0.13 -0.03 -0.55 8.37 7.98 3df1N1 LEU 47 HA 0.05 0.12 0.49 -0.75 4.35 4.26 3df1N1 LEU 47 HB2 0.06 0.08 0.19 -0.04 1.64 1.93 3df1N1 LEU 47 HB3 0.07 -0.04 0.21 -0.04 1.64 1.84 3df1N1 LEU 47 HG 0.07 0.01 -0.26 -0.04 1.64 1.43 3df1N1 LEU 47 HD13 0.06 0.00 0.02 -0.04 0.93 0.98 3df1N1 LEU 47 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 3df1N1 GLN 48 H 0.06 0.28 -0.06 -0.55 8.47 8.21 3df1N1 GLN 48 HA 0.09 -0.01 0.27 -0.75 4.36 3.95 3df1N1 GLN 48 HB2 0.09 -0.01 -0.05 -0.04 2.15 2.14 3df1N1 GLN 48 HB3 0.04 -0.06 0.10 -0.04 2.02 2.05 3df1N1 GLN 48 HG2 0.05 -0.03 0.03 -0.04 2.40 2.40 3df1N1 GLN 48 HG3 0.06 0.09 -0.01 -0.04 2.39 2.49 3df1N1 GLN 48 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.91 3df1N1 GLN 48 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.59 3df1N1 THR 49 H 0.07 0.17 -0.93 -0.55 8.28 7.04 3df1N1 THR 49 HA 0.08 -0.03 0.70 -0.75 4.39 4.39 3df1N1 THR 49 HB 0.03 -0.03 -0.02 -0.04 4.32 4.25 3df1N1 THR 49 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.16 3df1N1 LEU 50 H 0.06 0.01 0.23 -0.55 8.37 8.12 3df1N1 LEU 50 HA 0.01 0.02 0.35 -0.75 4.35 3.97 3df1N1 LEU 50 HB2 0.01 -0.09 0.11 -0.04 1.64 1.63 3df1N1 LEU 50 HB3 0.05 0.38 -0.04 -0.04 1.64 1.98 3df1N1 LEU 50 HG 0.06 -0.02 -0.19 -0.04 1.64 1.45 3df1N1 LEU 50 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 3df1N1 LEU 50 HD23 0.14 0.04 -0.26 -0.04 0.89 0.77 3df1N1 PRO 51 HA -0.12 0.13 0.61 -0.51 4.44 4.56 3df1N1 PRO 51 HB2 -0.15 -0.01 0.03 -0.04 2.28 2.12 3df1N1 PRO 51 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 3df1N1 PRO 51 HG2 -0.14 0.01 0.18 -0.04 2.03 2.04 3df1N1 PRO 51 HG3 0.42 0.08 0.15 -0.04 2.03 2.64 3df1N1 PRO 51 HD2 0.12 -0.09 0.40 -0.04 3.68 4.07 3df1N1 PRO 51 HD3 0.16 0.20 0.11 -0.04 3.65 4.09 3df1N1 ARG 52 H -0.09 0.13 -0.00 -0.55 8.46 7.94 3df1N1 ARG 52 HA -0.10 0.05 0.28 -0.75 4.34 3.81 3df1N1 ARG 52 HB2 -0.05 0.02 -0.18 -0.04 1.90 1.65 3df1N1 ARG 52 HB3 -0.08 0.10 0.02 -0.04 1.80 1.80 3df1N1 ARG 52 HG2 -0.05 0.01 -0.01 -0.04 1.67 1.58 3df1N1 ARG 52 HG3 -0.07 0.02 -0.05 -0.04 1.67 1.53 3df1N1 ARG 52 HD2 -0.06 0.01 -0.12 -0.04 3.22 3.02 3df1N1 ARG 52 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3df1N1 ASP 53 H -0.10 0.21 0.29 -0.55 8.40 8.26 3df1N1 ASP 53 HA -0.10 0.03 0.34 -0.75 4.63 4.14 3df1N1 ASP 53 HB2 -0.08 0.07 0.13 -0.04 2.71 2.79 3df1N1 ASP 53 HB3 -0.08 -0.04 0.02 -0.04 2.70 2.56 3df1N1 SER 54 H -0.20 0.18 -1.11 -0.55 8.46 6.78 3df1N1 SER 54 HA -0.15 0.07 0.59 -0.75 4.49 4.24 3df1N1 SER 54 HB2 -0.09 -0.03 -0.16 -0.04 3.95 3.64 3df1N1 SER 54 HB3 -0.18 -0.07 -0.04 -0.04 3.93 3.60 3df1N1 SER 55 H -0.22 0.53 0.20 -0.55 8.46 8.42 3df1N1 SER 55 HA -0.68 0.10 0.62 -0.75 4.49 3.77 3df1N1 SER 55 HB2 -0.20 -0.01 -0.18 -0.04 3.95 3.51 3df1N1 SER 55 HB3 -0.13 -0.10 0.04 -0.04 3.93 3.70 3df1N1 PRO 56 HA 0.04 0.14 0.60 -0.51 4.44 4.71 3df1N1 PRO 56 HB2 0.06 0.04 0.04 -0.04 2.28 2.38 3df1N1 PRO 56 HB3 0.10 0.07 0.12 -0.04 2.02 2.28 3df1N1 PRO 56 HG2 0.10 -0.15 0.19 -0.04 2.03 2.13 3df1N1 PRO 56 HG3 0.15 0.09 0.11 -0.04 2.03 2.35 3df1N1 PRO 56 HD2 0.30 0.13 0.25 -0.04 3.68 4.32 3df1N1 PRO 56 HD3 0.48 0.18 0.18 -0.04 3.65 4.46 3df1N1 SER 57 H 0.04 0.16 0.01 -0.55 8.46 8.11 3df1N1 SER 57 HA -0.01 0.13 0.42 -0.75 4.49 4.28 3df1N1 SER 57 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 3df1N1 SER 57 HB3 -0.00 0.03 0.19 -0.04 3.93 4.10 3df1N1 ARG 58 H -0.03 0.31 -1.01 -0.55 8.46 7.18 3df1N1 ARG 58 HA -0.05 0.16 0.82 -0.75 4.34 4.52 3df1N1 ARG 58 HB2 -0.08 0.24 -0.02 -0.04 1.90 2.01 3df1N1 ARG 58 HB3 -0.07 -0.05 0.08 -0.04 1.80 1.72 3df1N1 ARG 58 HG2 -0.06 -0.00 -0.13 -0.04 1.67 1.43 3df1N1 ARG 58 HG3 -0.08 -0.14 -0.41 -0.04 1.67 1.00 3df1N1 ARG 58 HD2 -0.16 0.19 -0.23 -0.04 3.22 2.98 3df1N1 ARG 58 HD3 -0.12 0.20 0.01 -0.04 3.22 3.27 3df1N1 GLN 59 H -0.04 0.37 0.17 -0.55 8.47 8.42 3df1N1 GLN 59 HA -0.06 0.06 0.62 -0.75 4.36 4.23 3df1N1 GLN 59 HB2 -0.04 0.09 0.22 -0.04 2.15 2.38 3df1N1 GLN 59 HB3 -0.06 -0.11 0.04 -0.04 2.02 1.85 3df1N1 GLN 59 HG2 -0.03 -0.02 -0.02 -0.04 2.40 2.29 3df1N1 GLN 59 HG3 -0.03 0.11 0.07 -0.04 2.39 2.50 3df1N1 GLN 59 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 3df1N1 GLN 59 HE22 0.01 0.10 0.04 -0.04 7.69 7.80 3df1N1 ARG 60 H -0.09 0.17 0.13 -0.55 8.46 8.12 3df1N1 ARG 60 HA -0.14 0.21 0.78 -0.75 4.34 4.44 3df1N1 ARG 60 HB2 -0.13 -0.04 0.12 -0.04 1.90 1.81 3df1N1 ARG 60 HB3 -0.10 0.04 -0.02 -0.04 1.80 1.68 3df1N1 ARG 60 HG2 -0.07 0.09 0.04 -0.04 1.67 1.69 3df1N1 ARG 60 HG3 -0.08 0.02 -0.13 -0.04 1.67 1.44 3df1N1 ARG 60 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 3df1N1 ARG 60 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 3df1N1 ASN 61 H -0.15 0.03 -0.21 -0.55 8.53 7.64 3df1N1 ASN 61 HA -0.18 -0.01 0.32 -0.75 4.76 4.14 3df1N1 ASN 61 HB2 -0.96 0.17 -0.07 -0.04 2.88 1.98 3df1N1 ASN 61 HB3 -1.45 0.04 -0.07 -0.04 2.79 1.27 3df1N1 ASN 61 HD21 -0.20 -0.02 -0.11 -0.04 7.03 6.65 3df1N1 ASN 61 HD22 -0.92 0.03 -0.16 -0.04 7.74 6.65 3df1N1 ARG 62 H -0.34 0.40 0.30 -0.55 8.46 8.27 3df1N1 ARG 62 HA -0.03 0.11 0.01 -0.75 4.34 3.67 3df1N1 ARG 62 HB2 -0.01 0.20 0.14 -0.04 1.90 2.19 3df1N1 ARG 62 HB3 -0.00 0.04 0.01 -0.04 1.80 1.81 3df1N1 ARG 62 HG2 -0.07 -0.00 -0.23 -0.04 1.67 1.34 3df1N1 ARG 62 HG3 -0.08 -0.18 -0.89 -0.04 1.67 0.48 3df1N1 ARG 62 HD2 -0.02 0.05 -0.05 -0.04 3.22 3.15 3df1N1 ARG 62 HD3 -0.02 0.05 -0.06 -0.04 3.22 3.15 3df1N1 CYS 63 H 0.09 0.11 -0.38 -0.55 8.50 7.77 3df1N1 CYS 63 HA 0.23 0.07 0.25 -0.75 4.58 4.38 3df1N1 CYS 63 HB2 0.11 0.18 0.21 -0.04 2.97 3.43 3df1N1 CYS 63 HB3 0.07 -0.66 0.31 -0.04 2.97 2.65 3df1N1 ARG 64 H 0.15 0.40 0.35 -0.55 8.46 8.80 3df1N1 ARG 64 HA 0.08 0.16 0.31 -0.75 4.34 4.14 3df1N1 ARG 64 HB2 0.09 0.40 0.07 -0.04 1.90 2.42 3df1N1 ARG 64 HB3 0.06 -0.27 0.05 -0.04 1.80 1.59 3df1N1 ARG 64 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.61 3df1N1 ARG 64 HG3 0.05 0.00 -0.06 -0.04 1.67 1.62 3df1N1 ARG 64 HD2 0.08 0.04 0.03 -0.04 3.22 3.34 3df1N1 ARG 64 HD3 0.09 0.05 0.06 -0.04 3.22 3.37 3df1N1 GLN 65 H 0.05 -0.09 -0.09 -0.55 8.47 7.80 3df1N1 GLN 65 HA 0.03 0.12 0.35 -0.75 4.36 4.10 3df1N1 GLN 65 HB2 0.03 -0.11 0.13 -0.04 2.15 2.15 3df1N1 GLN 65 HB3 0.02 -0.11 0.07 -0.04 2.02 1.96 3df1N1 GLN 65 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.35 3df1N1 GLN 65 HG3 0.02 0.10 0.04 -0.04 2.39 2.50 3df1N1 GLN 65 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 3df1N1 GLN 65 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 3df1N1 THR 66 H 0.04 -0.22 -0.13 -0.55 8.28 7.42 3df1N1 THR 66 HA 0.02 0.20 0.70 -0.75 4.39 4.56 3df1N1 THR 66 HB 0.03 0.09 0.08 -0.04 4.32 4.47 3df1N1 THR 66 HG23 0.02 0.00 0.00 -0.04 1.22 1.20 3df1N1 GLY 67 H 0.05 -0.47 0.23 -0.55 8.43 7.69 3df1N1 GLY 67 HA2 0.04 0.32 0.13 -0.51 4.01 3.99 3df1N1 GLY 67 HA3 0.02 0.20 0.56 -0.51 4.01 4.28 3df1N1 ARG 68 H 0.05 -0.27 0.25 -0.55 8.46 7.94 3df1N1 ARG 68 HA 0.05 0.18 0.45 -0.75 4.34 4.26 3df1N1 ARG 68 HB2 0.06 -0.05 0.21 -0.04 1.90 2.08 3df1N1 ARG 68 HB3 0.09 -0.00 0.17 -0.04 1.80 2.01 3df1N1 ARG 68 HG2 0.10 -0.07 -0.12 -0.04 1.67 1.54 3df1N1 ARG 68 HG3 0.07 0.11 0.09 -0.04 1.67 1.90 3df1N1 ARG 68 HD2 0.05 0.00 0.08 -0.04 3.22 3.31 3df1N1 ARG 68 HD3 0.07 -0.14 0.08 -0.04 3.22 3.20 3df1N1 PRO 69 HA -0.07 0.17 0.49 -0.51 4.44 4.52 3df1N1 PRO 69 HB2 -0.17 0.04 0.06 -0.04 2.28 2.17 3df1N1 PRO 69 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 3df1N1 PRO 69 HG2 0.13 -0.28 0.19 -0.04 2.03 2.03 3df1N1 PRO 69 HG3 0.05 0.09 0.12 -0.04 2.03 2.24 3df1N1 PRO 69 HD2 0.06 -0.03 0.25 -0.04 3.68 3.93 3df1N1 PRO 69 HD3 0.02 0.28 0.25 -0.04 3.65 4.16 3df1N1 HIS 70 H 0.13 0.04 0.00 -0.55 8.41 8.04 3df1N1 HIS 70 HA 0.03 0.14 0.38 -0.75 4.63 4.43 3df1N1 HIS 70 HB2 0.03 -0.12 0.19 -0.04 3.26 3.32 3df1N1 HIS 70 HB3 0.04 0.02 0.07 -0.04 3.20 3.28 3df1N1 HIS 70 HD2 0.01 -0.02 0.07 -0.04 6.97 6.99 3df1N1 HIS 70 HE1 0.01 0.03 0.00 -0.04 7.75 7.74 3df1N1 GLY 71 H 0.18 0.03 0.02 -0.55 8.43 8.12 3df1N1 GLY 71 HA2 0.13 0.06 0.39 -0.51 4.01 4.08 3df1N1 GLY 71 HA3 0.11 -0.21 0.41 -0.51 4.01 3.80 3df1N1 PHE 72 H 0.19 0.19 0.29 -0.55 8.34 8.45 3df1N1 PHE 72 HA 0.05 0.15 0.64 -0.75 4.62 4.71 3df1N1 PHE 72 HB2 0.02 0.28 -0.26 -0.04 3.15 3.15 3df1N1 PHE 72 HB3 0.02 -0.02 0.05 -0.04 3.06 3.07 3df1N1 PHE 72 HD2 0.02 -0.02 -0.29 -0.04 7.28 6.95 3df1N1 PHE 72 HE2 0.01 0.10 -0.16 -0.04 7.38 7.29 3df1N1 PHE 72 HZ 0.01 0.04 -0.10 -0.04 7.32 7.23 3df1N1 LEU 73 H -0.75 0.39 -0.02 -0.55 8.37 7.45 3df1N1 LEU 73 HA -0.16 0.17 0.82 -0.75 4.35 4.43 3df1N1 LEU 73 HB2 0.04 -0.03 0.07 -0.04 1.64 1.68 3df1N1 LEU 73 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 3df1N1 LEU 73 HG 0.02 -0.08 -0.43 -0.04 1.64 1.11 3df1N1 LEU 73 HD13 0.17 0.00 -0.09 -0.04 0.93 0.97 3df1N1 LEU 73 HD23 0.03 0.09 0.07 -0.04 0.89 1.05 3df1N1 ARG 74 H -0.19 0.23 0.05 -0.55 8.46 8.00 3df1N1 ARG 74 HA -0.25 0.11 0.31 -0.75 4.34 3.75 3df1N1 ARG 74 HB2 -0.06 -0.05 0.09 -0.04 1.90 1.84 3df1N1 ARG 74 HB3 -0.02 0.09 -0.02 -0.04 1.80 1.80 3df1N1 ARG 74 HG2 0.30 0.05 0.01 -0.04 1.67 1.98 3df1N1 ARG 74 HG3 0.14 -0.02 0.04 -0.04 1.67 1.78 3df1N1 ARG 74 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 3df1N1 ARG 74 HD3 0.05 0.03 -0.01 -0.04 3.22 3.24 3df1N1 LYS 75 H -0.25 0.01 -0.25 -0.55 8.42 7.38 3df1N1 LYS 75 HA -0.28 0.10 0.34 -0.75 4.32 3.72 3df1N1 LYS 75 HB2 -0.40 0.01 0.07 -0.04 1.87 1.51 3df1N1 LYS 75 HB3 -0.78 -0.12 0.06 -0.04 1.79 0.91 3df1N1 LYS 75 HG2 -1.03 -0.01 -0.05 -0.04 1.46 0.33 3df1N1 LYS 75 HG3 -1.73 0.04 -0.32 -0.04 1.46 -0.59 3df1N1 LYS 75 HD2 -0.34 0.04 -0.06 -0.04 1.69 1.29 3df1N1 LYS 75 HD3 -0.32 0.03 0.04 -0.04 1.68 1.39 3df1N1 LYS 75 HE2 -0.22 -0.04 0.00 -0.04 2.99 2.69 3df1N1 LYS 75 HE3 -0.23 0.00 -0.02 -0.04 2.99 2.70 3df1N1 PHE 76 H -0.35 0.02 -0.08 -0.55 8.34 7.37 3df1N1 PHE 76 HA -0.06 0.23 0.72 -0.75 4.62 4.76 3df1N1 PHE 76 HB2 -0.09 -0.15 0.01 -0.04 3.15 2.87 3df1N1 PHE 76 HB3 -0.05 0.03 0.07 -0.04 3.06 3.07 3df1N1 PHE 76 HD2 -0.06 0.02 -0.03 -0.04 7.28 7.17 3df1N1 PHE 76 HE2 -0.03 0.04 -0.05 -0.04 7.38 7.29 3df1N1 PHE 76 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 3df1N1 GLY 77 H -0.21 0.74 -0.02 -0.55 8.43 8.40 3df1N1 GLY 77 HA2 -0.31 0.01 0.22 -0.51 4.01 3.42 3df1N1 GLY 77 HA3 -0.01 0.14 0.44 -0.51 4.01 4.07 3df1N1 LEU 78 H 0.00 0.03 -0.40 -0.55 8.37 7.45 3df1N1 LEU 78 HA 0.06 -0.02 0.90 -0.75 4.35 4.54 3df1N1 LEU 78 HB2 0.02 0.04 -0.09 -0.04 1.64 1.57 3df1N1 LEU 78 HB3 0.01 -0.14 0.04 -0.04 1.64 1.51 3df1N1 LEU 78 HG 0.03 -0.23 0.02 -0.04 1.64 1.42 3df1N1 LEU 78 HD13 0.05 0.05 -0.23 -0.04 0.93 0.77 3df1N1 LEU 78 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 3df1N1 SER 79 H 0.05 -0.04 0.16 -0.55 8.46 8.09 3df1N1 SER 79 HA 0.11 0.63 0.38 -0.75 4.49 4.85 3df1N1 SER 79 HB2 0.07 -0.07 0.17 -0.04 3.95 4.08 3df1N1 SER 79 HB3 0.10 0.14 0.21 -0.04 3.93 4.34 3df1N1 ARG 80 H 0.07 0.13 -0.01 -0.55 8.46 8.09 3df1N1 ARG 80 HA 0.02 0.12 0.22 -0.75 4.34 3.95 3df1N1 ARG 80 HB2 0.03 0.10 0.07 -0.04 1.90 2.06 3df1N1 ARG 80 HB3 0.05 -0.06 0.14 -0.04 1.80 1.90 3df1N1 ARG 80 HG2 0.03 -0.13 -0.04 -0.04 1.67 1.49 3df1N1 ARG 80 HG3 0.02 0.05 -0.43 -0.04 1.67 1.26 3df1N1 ARG 80 HD2 0.02 0.06 -0.03 -0.04 3.22 3.23 3df1N1 ARG 80 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22 3df1N1 ILE 81 H 0.02 -0.02 -0.41 -0.55 8.25 7.30 3df1N1 ILE 81 HA -0.00 0.18 0.52 -0.75 4.18 4.13 3df1N1 ILE 81 HB 0.01 -0.12 0.12 -0.04 1.89 1.86 3df1N1 ILE 81 HG12 0.01 0.09 -0.01 -0.04 1.49 1.54 3df1N1 ILE 81 HG13 0.02 -0.11 0.01 -0.04 1.21 1.10 3df1N1 ILE 81 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 3df1N1 ILE 81 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 3df1N1 LYS 82 H 0.01 0.02 0.00 -0.55 8.42 7.89 3df1N1 LYS 82 HA -0.01 0.06 0.33 -0.75 4.32 3.95 3df1N1 LYS 82 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.89 3df1N1 LYS 82 HB3 -0.01 0.10 0.06 -0.04 1.79 1.90 3df1N1 LYS 82 HG2 0.02 -0.11 0.16 -0.04 1.46 1.49 3df1N1 LYS 82 HG3 0.02 -0.04 0.10 -0.04 1.46 1.50 3df1N1 LYS 82 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 3df1N1 LYS 82 HD3 0.01 0.04 0.05 -0.04 1.68 1.74 3df1N1 LYS 82 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 3df1N1 LYS 82 HE3 -0.00 -0.00 0.06 -0.04 2.99 3.01 3df1N1 VAL 83 H -0.05 0.42 -0.56 -0.55 8.24 7.51 3df1N1 VAL 83 HA -0.20 0.01 0.30 -0.75 4.13 3.48 3df1N1 VAL 83 HB -0.11 0.14 -0.04 -0.04 2.12 2.07 3df1N1 VAL 83 HG13 -0.48 0.00 -0.16 -0.04 0.97 0.29 3df1N1 VAL 83 HG23 -0.08 0.06 -0.21 -0.04 0.95 0.68 3df1N1 ARG 84 H -0.07 0.34 -0.14 -0.55 8.46 8.04 3df1N1 ARG 84 HA -0.07 0.03 0.32 -0.75 4.34 3.86 3df1N1 ARG 84 HB2 -0.03 0.02 0.15 -0.04 1.90 2.00 3df1N1 ARG 84 HB3 -0.03 0.08 0.21 -0.04 1.80 2.02 3df1N1 ARG 84 HG2 -0.02 0.01 -0.25 -0.04 1.67 1.36 3df1N1 ARG 84 HG3 -0.02 -0.00 -0.03 -0.04 1.67 1.57 3df1N1 ARG 84 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3df1N1 ARG 84 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3df1N1 GLU 85 H -0.04 0.32 -0.12 -0.55 8.60 8.23 3df1N1 GLU 85 HA -0.02 0.04 0.33 -0.75 4.29 3.88 3df1N1 GLU 85 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 3df1N1 GLU 85 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.91 3df1N1 GLU 85 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3df1N1 GLU 85 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.25 3df1N1 ALA 86 H -0.05 0.61 -0.05 -0.55 8.40 8.35 3df1N1 ALA 86 HA -0.03 0.02 0.51 -0.75 4.34 4.09 3df1N1 ALA 86 HB3 -0.06 -0.00 0.09 -0.04 1.41 1.40 3df1N1 ALA 87 H -0.12 0.81 0.08 -0.55 8.40 8.62 3df1N1 ALA 87 HA -0.09 -0.10 0.39 -0.75 4.34 3.79 3df1N1 ALA 87 HB3 -0.17 -0.01 0.05 -0.04 1.41 1.24 3df1N1 MET 88 H -0.05 0.25 -0.92 -0.55 8.47 7.20 3df1N1 MET 88 HA -0.02 0.11 0.77 -0.75 4.52 4.63 3df1N1 MET 88 HB2 -0.03 0.21 0.13 -0.04 2.15 2.43 3df1N1 MET 88 HB3 -0.02 -0.08 0.02 -0.04 2.03 1.91 3df1N1 MET 88 HG2 -0.03 0.11 -0.05 -0.04 2.63 2.61 3df1N1 MET 88 HG3 -0.02 -0.10 -0.04 -0.04 2.56 2.36 3df1N1 MET 88 HE3 -0.02 -0.02 -0.17 -0.04 2.10 1.85 3df1N1 ARG 89 H -0.03 0.40 0.17 -0.55 8.46 8.45 3df1N1 ARG 89 HA -0.01 0.15 0.81 -0.75 4.34 4.54 3df1N1 ARG 89 HB2 -0.02 -0.01 0.21 -0.04 1.90 2.04 3df1N1 ARG 89 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.78 3df1N1 ARG 89 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.65 3df1N1 ARG 89 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 3df1N1 ARG 89 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 3df1N1 ARG 89 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14 3df1N1 GLY 90 H -0.02 0.22 0.11 -0.55 8.43 8.19 3df1N1 GLY 90 HA2 -0.01 0.12 0.20 -0.51 4.01 3.81 3df1N1 GLY 90 HA3 -0.01 0.21 0.85 -0.51 4.01 4.55 3df1N1 GLU 91 H -0.02 0.22 0.13 -0.55 8.60 8.38 3df1N1 GLU 91 HA -0.00 0.10 0.38 -0.75 4.29 4.01 3df1N1 GLU 91 HB2 -0.03 -0.08 -0.06 -0.04 2.09 1.87 3df1N1 GLU 91 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3df1N1 GLU 91 HG2 -0.02 0.03 0.20 -0.04 2.34 2.51 3df1N1 GLU 91 HG3 -0.02 -0.09 0.14 -0.04 2.34 2.33 3df1N1 ILE 92 H -0.03 0.06 -0.34 -0.55 8.25 7.39 3df1N1 ILE 92 HA 0.03 0.24 0.85 -0.75 4.18 4.55 3df1N1 ILE 92 HB -0.09 -0.00 0.08 -0.04 1.89 1.83 3df1N1 ILE 92 HG12 -0.05 0.09 -0.11 -0.04 1.49 1.37 3df1N1 ILE 92 HG13 -0.08 -0.17 -0.30 -0.04 1.21 0.62 3df1N1 ILE 92 HG23 0.05 0.02 -0.09 -0.04 0.93 0.86 3df1N1 ILE 92 HD13 -0.40 -0.01 0.03 -0.04 0.88 0.45 3df1N1 PRO 93 HA 0.02 0.08 0.53 -0.51 4.44 4.56 3df1N1 PRO 93 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 3df1N1 PRO 93 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 3df1N1 PRO 93 HG2 0.05 -0.00 0.11 -0.04 2.03 2.14 3df1N1 PRO 93 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 3df1N1 PRO 93 HD2 0.07 0.05 0.25 -0.04 3.68 4.01 3df1N1 PRO 93 HD3 0.03 0.27 0.13 -0.04 3.65 4.04 3df1N1 GLY 94 H 0.02 0.17 0.11 -0.55 8.43 8.18 3df1N1 GLY 94 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 3df1N1 GLY 94 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 3df1N1 LEU 95 H 0.04 0.21 -0.87 -0.55 8.37 7.21 3df1N1 LEU 95 HA 0.04 0.04 0.59 -0.75 4.35 4.27 3df1N1 LEU 95 HB2 0.07 0.02 -0.07 -0.04 1.64 1.62 3df1N1 LEU 95 HB3 -0.04 0.05 0.04 -0.04 1.64 1.65 3df1N1 LEU 95 HG -0.04 0.04 -0.14 -0.04 1.64 1.46 3df1N1 LEU 95 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.02 3df1N1 LEU 95 HD23 -0.41 -0.03 -0.06 -0.04 0.89 0.36 3df1N1 LYS 96 H 0.02 0.22 0.20 -0.55 8.42 8.31 3df1N1 LYS 96 HA 0.00 0.22 0.66 -0.75 4.32 4.44 3df1N1 LYS 96 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 3df1N1 LYS 96 HB3 0.01 0.03 -0.34 -0.04 1.79 1.45 3df1N1 LYS 96 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 3df1N1 LYS 96 HG3 0.03 0.11 -0.59 -0.04 1.46 0.98 3df1N1 LYS 96 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 3df1N1 LYS 96 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.56 3df1N1 LYS 96 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 3df1N1 LYS 96 HE3 0.04 0.12 -0.07 -0.04 2.99 3.04 3df1N1 LYS 97 H 0.02 0.15 0.10 -0.55 8.42 8.14 3df1N1 LYS 97 HA 0.04 -0.02 0.43 -0.75 4.32 4.00 3df1N1 LYS 97 HB2 0.02 -0.02 0.18 -0.04 1.87 2.01 3df1N1 LYS 97 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 3df1N1 LYS 97 HG2 0.01 0.01 0.08 -0.04 1.46 1.51 3df1N1 LYS 97 HG3 0.01 0.00 0.05 -0.04 1.46 1.49 3df1N1 LYS 97 HD2 0.02 -0.01 0.05 -0.04 1.69 1.72 3df1N1 LYS 97 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3df1N1 LYS 97 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3df1N1 LYS 97 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3df1N1 ALA 98 H 0.08 0.05 0.28 -0.55 8.40 8.27 3df1N1 ALA 98 HA 0.12 0.09 0.46 -0.75 4.34 4.26 3df1N1 ALA 98 HB3 0.18 -0.01 0.10 -0.04 1.41 1.64 3df1N1 SER 99 H 0.33 0.23 0.12 -0.55 8.46 8.59 3df1N1 SER 99 HA 0.16 -0.03 0.43 -0.75 4.49 4.29 3df1N1 SER 99 HB2 0.04 -0.05 -0.02 -0.04 3.95 3.89 3df1N1 SER 99 HB3 0.06 0.18 0.03 -0.04 3.93 4.16 3df1N1 TRP 100 H -0.22 0.10 0.04 -0.55 7.97 7.33 3df1N1 TRP 100 HA 0.00 0.18 0.37 -0.75 4.62 4.42 3df1N1 TRP 100 HB2 0.00 0.03 0.08 -0.04 3.23 3.30 3df1N1 TRP 100 HB3 0.00 0.10 -0.26 -0.04 3.23 3.04 3df1N1 TRP 100 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 3df1N1 TRP 100 HE1 0.00 0.01 -0.00 -0.04 10.20 10.17 3df1N1 TRP 100 HE3 0.00 -0.19 -0.29 -0.04 7.59 7.08 3df1N1 TRP 100 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 3df1N1 TRP 100 HZ3 0.01 0.02 -0.14 -0.04 7.13 6.98 3df1N1 TRP 100 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13