============================================================================= 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 -176.474 27.459 -34.094 -99.200 -91.000 PHE 20 1.000 -175.013 28.568 -25.870 -99.200 -91.000 TRP 37 1.040 -191.426 21.341 -19.845 -99.200 -91.000 TRP6 37 1.020 -192.781 21.620 -17.925 -99.200 -91.000 HIS 66 0.900 -151.076 32.128 -20.142 -99.200 -91.000 PHE 68 1.000 -157.528 40.151 -23.506 -99.200 -91.000 PHE 72 1.000 -154.679 49.349 -21.154 -99.200 -91.000 TRP 96 1.040 -149.234 54.023 -5.104 -99.200 -91.000 TRP6 96 1.020 -149.085 52.956 -7.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1zN1 ALA 1 HA 0.02 -0.11 0.10 -0.75 4.34 3.60 3i1zN1 ALA 1 HB3 0.02 -0.04 0.02 -0.04 1.41 1.37 3i1zN1 LYS 2 H 0.01 0.11 0.04 -0.55 8.42 8.02 3i1zN1 LYS 2 HA 0.01 -0.06 0.44 -0.75 4.32 3.95 3i1zN1 LYS 2 HB2 0.01 0.04 -0.11 -0.04 1.87 1.76 3i1zN1 LYS 2 HB3 0.01 0.20 0.32 -0.04 1.79 2.28 3i1zN1 LYS 2 HG2 0.00 -0.33 0.00 -0.04 1.46 1.10 3i1zN1 LYS 2 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 3i1zN1 LYS 2 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 3i1zN1 LYS 2 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 3i1zN1 LYS 2 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 3i1zN1 LYS 2 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 3i1zN1 GLN 3 H 0.01 0.14 0.13 -0.55 8.47 8.20 3i1zN1 GLN 3 HA 0.01 0.17 0.27 -0.75 4.36 4.04 3i1zN1 GLN 3 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 3i1zN1 GLN 3 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 3i1zN1 GLN 3 HG2 0.01 0.02 0.02 -0.04 2.40 2.41 3i1zN1 GLN 3 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 3i1zN1 GLN 3 HE21 0.01 0.06 -0.01 -0.04 6.97 6.98 3i1zN1 GLN 3 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3i1zN1 SER 4 H 0.00 0.06 -0.16 -0.55 8.46 7.82 3i1zN1 SER 4 HA 0.00 0.10 0.48 -0.75 4.49 4.32 3i1zN1 SER 4 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 3i1zN1 SER 4 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 3i1zN1 MET 5 H 0.00 0.12 -0.07 -0.55 8.47 7.98 3i1zN1 MET 5 HA -0.01 0.03 0.47 -0.75 4.52 4.27 3i1zN1 MET 5 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 3i1zN1 MET 5 HB3 -0.00 0.06 0.14 -0.04 2.03 2.19 3i1zN1 MET 5 HG2 -0.00 -0.09 0.03 -0.04 2.63 2.53 3i1zN1 MET 5 HG3 0.00 0.02 0.05 -0.04 2.56 2.59 3i1zN1 MET 5 HE3 -0.01 0.01 0.06 -0.04 2.10 2.12 3i1zN1 LYS 6 H 0.00 0.09 -0.90 -0.55 8.42 7.06 3i1zN1 LYS 6 HA -0.00 0.12 0.84 -0.75 4.32 4.52 3i1zN1 LYS 6 HB2 0.01 0.14 -0.07 -0.04 1.87 1.91 3i1zN1 LYS 6 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 3i1zN1 LYS 6 HG2 0.01 -0.03 -0.22 -0.04 1.46 1.17 3i1zN1 LYS 6 HG3 0.01 -0.11 -0.09 -0.04 1.46 1.23 3i1zN1 LYS 6 HD2 0.01 -0.02 -0.14 -0.04 1.69 1.50 3i1zN1 LYS 6 HD3 0.02 0.00 -0.14 -0.04 1.68 1.52 3i1zN1 LYS 6 HE2 0.01 0.07 -0.27 -0.04 2.99 2.76 3i1zN1 LYS 6 HE3 0.01 -0.10 -0.12 -0.04 2.99 2.74 3i1zN1 ALA 7 H 0.00 0.68 0.20 -0.55 8.40 8.74 3i1zN1 ALA 7 HA 0.00 0.02 0.53 -0.75 4.34 4.14 3i1zN1 ALA 7 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 3i1zN1 ARG 8 H -0.01 0.52 -0.13 -0.55 8.46 8.29 3i1zN1 ARG 8 HA -0.01 -0.00 0.35 -0.75 4.34 3.93 3i1zN1 ARG 8 HB2 -0.01 0.08 -0.04 -0.04 1.90 1.89 3i1zN1 ARG 8 HB3 -0.02 -0.00 -0.06 -0.04 1.80 1.68 3i1zN1 ARG 8 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 3i1zN1 ARG 8 HG3 -0.01 0.28 0.05 -0.04 1.67 1.95 3i1zN1 ARG 8 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 3i1zN1 ARG 8 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3i1zN1 GLU 9 H -0.01 0.27 -0.48 -0.55 8.60 7.82 3i1zN1 GLU 9 HA -0.03 0.03 0.36 -0.75 4.29 3.90 3i1zN1 GLU 9 HB2 -0.02 0.09 0.15 -0.04 2.09 2.27 3i1zN1 GLU 9 HB3 -0.01 0.12 0.15 -0.04 1.99 2.21 3i1zN1 GLU 9 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.24 3i1zN1 GLU 9 HG3 -0.03 -0.01 -0.15 -0.04 2.34 2.11 3i1zN1 VAL 10 H -0.01 0.36 -0.06 -0.55 8.24 7.98 3i1zN1 VAL 10 HA -0.00 -0.01 0.34 -0.75 4.13 3.71 3i1zN1 VAL 10 HB 0.00 0.11 0.10 -0.04 2.12 2.30 3i1zN1 VAL 10 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 3i1zN1 VAL 10 HG23 0.00 0.03 0.10 -0.04 0.95 1.05 3i1zN1 LYS 11 H -0.00 0.41 -0.34 -0.55 8.42 7.93 3i1zN1 LYS 11 HA 0.00 -0.03 0.48 -0.75 4.32 4.02 3i1zN1 LYS 11 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 3i1zN1 LYS 11 HB3 -0.01 0.22 0.18 -0.04 1.79 2.14 3i1zN1 LYS 11 HG2 -0.01 -0.05 -0.20 -0.04 1.46 1.17 3i1zN1 LYS 11 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 3i1zN1 LYS 11 HD2 -0.01 0.03 0.00 -0.04 1.69 1.68 3i1zN1 LYS 11 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 3i1zN1 LYS 11 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3i1zN1 LYS 11 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 3i1zN1 ARG 12 H -0.02 0.62 0.10 -0.55 8.46 8.60 3i1zN1 ARG 12 HA -0.03 -0.09 0.36 -0.75 4.34 3.82 3i1zN1 ARG 12 HB2 -0.04 0.05 0.18 -0.04 1.90 2.05 3i1zN1 ARG 12 HB3 -0.05 0.05 -0.00 -0.04 1.80 1.75 3i1zN1 ARG 12 HG2 -0.04 -0.15 0.10 -0.04 1.67 1.53 3i1zN1 ARG 12 HG3 -0.03 0.09 0.02 -0.04 1.67 1.70 3i1zN1 ARG 12 HD2 -0.04 -0.08 -0.03 -0.04 3.22 3.03 3i1zN1 ARG 12 HD3 -0.05 0.25 0.00 -0.04 3.22 3.38 3i1zN1 VAL 13 H -0.02 0.53 -0.36 -0.55 8.24 7.85 3i1zN1 VAL 13 HA -0.02 0.06 0.50 -0.75 4.13 3.91 3i1zN1 VAL 13 HB -0.01 0.08 0.07 -0.04 2.12 2.22 3i1zN1 VAL 13 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.73 3i1zN1 VAL 13 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 3i1zN1 ALA 14 H 0.01 0.73 0.11 -0.55 8.40 8.70 3i1zN1 ALA 14 HA 0.03 0.02 0.40 -0.75 4.34 4.04 3i1zN1 ALA 14 HB3 0.02 -0.00 0.13 -0.04 1.41 1.52 3i1zN1 LEU 15 H 0.02 0.73 -0.13 -0.55 8.37 8.45 3i1zN1 LEU 15 HA 0.12 -0.01 0.39 -0.75 4.35 4.10 3i1zN1 LEU 15 HB2 0.00 0.23 -0.10 -0.04 1.64 1.73 3i1zN1 LEU 15 HB3 0.01 -0.16 -0.11 -0.04 1.64 1.35 3i1zN1 LEU 15 HG 0.03 0.06 0.02 -0.04 1.64 1.71 3i1zN1 LEU 15 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 3i1zN1 LEU 15 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 3i1zN1 ALA 16 H 0.02 0.50 -0.37 -0.55 8.40 8.00 3i1zN1 ALA 16 HA 0.08 -0.12 0.29 -0.75 4.34 3.83 3i1zN1 ALA 16 HB3 -0.05 0.00 0.06 -0.04 1.41 1.37 3i1zN1 ASP 17 H 0.10 0.00 -0.90 -0.55 8.40 7.05 3i1zN1 ASP 17 HA 0.10 0.29 0.47 -0.75 4.63 4.74 3i1zN1 ASP 17 HB2 0.04 -0.04 0.02 -0.04 2.71 2.69 3i1zN1 ASP 17 HB3 0.05 0.02 -0.09 -0.04 2.70 2.64 3i1zN1 LYS 18 H 0.12 0.17 0.14 -0.55 8.42 8.30 3i1zN1 LYS 18 HA 0.02 0.06 0.59 -0.75 4.32 4.24 3i1zN1 LYS 18 HB2 0.35 -0.03 0.21 -0.04 1.87 2.35 3i1zN1 LYS 18 HB3 0.07 -0.03 0.08 -0.04 1.79 1.87 3i1zN1 LYS 18 HG2 0.06 -0.01 0.04 -0.04 1.46 1.51 3i1zN1 LYS 18 HG3 0.10 0.41 0.07 -0.04 1.46 1.99 3i1zN1 LYS 18 HD2 0.19 -0.05 0.00 -0.04 1.69 1.80 3i1zN1 LYS 18 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 3i1zN1 LYS 18 HE2 0.07 -0.09 -0.59 -0.04 2.99 2.34 3i1zN1 LYS 18 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 3i1zN1 TYR 19 H 0.34 0.41 0.08 -0.55 8.29 8.56 3i1zN1 TYR 19 HA 0.02 0.12 0.71 -0.75 4.56 4.66 3i1zN1 TYR 19 HB2 0.16 0.04 0.11 -0.04 3.06 3.33 3i1zN1 TYR 19 HB3 0.08 0.00 -0.09 -0.04 2.98 2.93 3i1zN1 TYR 19 HD2 0.03 -0.00 -0.00 -0.04 7.15 7.14 3i1zN1 TYR 19 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 3i1zN1 PHE 20 H 0.45 0.13 -0.09 -0.55 8.34 8.27 3i1zN1 PHE 20 HA 0.06 -0.01 0.41 -0.75 4.62 4.33 3i1zN1 PHE 20 HB2 0.05 -0.01 -0.10 -0.04 3.15 3.05 3i1zN1 PHE 20 HB3 0.03 0.05 -0.04 -0.04 3.06 3.05 3i1zN1 PHE 20 HD2 0.04 -0.10 -0.10 -0.04 7.28 7.09 3i1zN1 PHE 20 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 3i1zN1 PHE 20 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 3i1zN1 ALA 21 H 0.16 0.16 -0.05 -0.55 8.40 8.12 3i1zN1 ALA 21 HA 0.06 -0.01 0.31 -0.75 4.34 3.95 3i1zN1 ALA 21 HB3 0.07 0.08 0.14 -0.04 1.41 1.66 3i1zN1 LYS 22 H 0.04 -0.04 -1.90 -0.55 8.42 5.97 3i1zN1 LYS 22 HA -0.02 0.15 0.73 -0.75 4.32 4.44 3i1zN1 LYS 22 HB2 -0.00 0.20 -0.15 -0.04 1.87 1.88 3i1zN1 LYS 22 HB3 -0.02 0.15 -0.00 -0.04 1.79 1.87 3i1zN1 LYS 22 HG2 -0.08 0.15 0.14 -0.04 1.46 1.63 3i1zN1 LYS 22 HG3 -0.08 -0.18 0.15 -0.04 1.46 1.31 3i1zN1 LYS 22 HD2 -0.03 0.00 0.06 -0.04 1.69 1.69 3i1zN1 LYS 22 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 3i1zN1 LYS 22 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.80 3i1zN1 LYS 22 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 3i1zN1 ARG 23 H -0.07 0.31 0.22 -0.55 8.46 8.37 3i1zN1 ARG 23 HA -0.06 0.04 0.40 -0.75 4.34 3.96 3i1zN1 ARG 23 HB2 -0.08 0.04 0.17 -0.04 1.90 1.99 3i1zN1 ARG 23 HB3 -0.05 0.01 0.16 -0.04 1.80 1.88 3i1zN1 ARG 23 HG2 -0.05 -0.01 0.09 -0.04 1.67 1.66 3i1zN1 ARG 23 HG3 -0.07 -0.01 0.08 -0.04 1.67 1.62 3i1zN1 ARG 23 HD2 -0.06 -0.00 0.06 -0.04 3.22 3.17 3i1zN1 ARG 23 HD3 -0.08 -0.01 0.05 -0.04 3.22 3.14 3i1zN1 ALA 24 H -0.16 0.20 -0.76 -0.55 8.40 7.14 3i1zN1 ALA 24 HA -0.34 0.28 0.67 -0.75 4.34 4.19 3i1zN1 ALA 24 HB3 -1.24 -0.05 -0.08 -0.04 1.41 -0.00 3i1zN1 GLU 25 H -0.09 0.64 -0.22 -0.55 8.60 8.38 3i1zN1 GLU 25 HA -0.03 0.06 0.65 -0.75 4.29 4.22 3i1zN1 GLU 25 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.05 3i1zN1 GLU 25 HB3 -0.01 0.10 0.00 -0.04 1.99 2.04 3i1zN1 GLU 25 HG2 -0.04 0.32 0.05 -0.04 2.34 2.63 3i1zN1 GLU 25 HG3 -0.02 -0.08 -0.30 -0.04 2.34 1.90 3i1zN1 LEU 26 H -0.07 0.21 -0.42 -0.55 8.37 7.54 3i1zN1 LEU 26 HA -0.01 -0.03 0.46 -0.75 4.35 4.02 3i1zN1 LEU 26 HB2 -0.04 0.27 0.18 -0.04 1.64 2.01 3i1zN1 LEU 26 HB3 -0.01 0.01 0.10 -0.04 1.64 1.71 3i1zN1 LEU 26 HG -0.01 -0.04 -0.04 -0.04 1.64 1.51 3i1zN1 LEU 26 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.85 3i1zN1 LEU 26 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 3i1zN1 LYS 27 H -0.01 0.09 0.17 -0.55 8.42 8.12 3i1zN1 LYS 27 HA -0.00 0.12 0.40 -0.75 4.32 4.09 3i1zN1 LYS 27 HB2 -0.00 -0.01 -0.07 -0.04 1.87 1.74 3i1zN1 LYS 27 HB3 -0.05 0.16 -0.25 -0.04 1.79 1.60 3i1zN1 LYS 27 HG2 -0.07 0.19 -0.17 -0.04 1.46 1.37 3i1zN1 LYS 27 HG3 -0.03 -0.10 -0.38 -0.04 1.46 0.90 3i1zN1 LYS 27 HD2 0.02 -0.02 -0.36 -0.04 1.69 1.29 3i1zN1 LYS 27 HD3 0.04 -0.01 -0.15 -0.04 1.68 1.52 3i1zN1 LYS 27 HE2 0.07 -0.04 -0.03 -0.04 2.99 2.94 3i1zN1 LYS 27 HE3 0.09 0.04 -0.01 -0.04 2.99 3.08 3i1zN1 ALA 28 H 0.00 0.33 0.16 -0.55 8.40 8.35 3i1zN1 ALA 28 HA 0.01 0.15 0.36 -0.75 4.34 4.11 3i1zN1 ALA 28 HB3 0.01 0.02 0.18 -0.04 1.41 1.58 3i1zN1 ILE 29 H 0.02 0.17 0.10 -0.55 8.25 7.99 3i1zN1 ILE 29 HA 0.03 0.10 0.37 -0.75 4.18 3.92 3i1zN1 ILE 29 HB 0.03 -0.06 0.08 -0.04 1.89 1.90 3i1zN1 ILE 29 HG12 0.03 0.07 0.03 -0.04 1.49 1.58 3i1zN1 ILE 29 HG13 0.02 -0.05 0.07 -0.04 1.21 1.20 3i1zN1 ILE 29 HG23 0.06 0.03 -0.21 -0.04 0.93 0.77 3i1zN1 ILE 29 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 3i1zN1 ILE 30 H 0.03 -0.10 -0.67 -0.55 8.25 6.96 3i1zN1 ILE 30 HA 0.11 0.07 0.14 -0.75 4.18 3.75 3i1zN1 ILE 30 HB 0.03 -0.16 -0.35 -0.04 1.89 1.37 3i1zN1 ILE 30 HG12 0.05 0.08 -0.16 -0.04 1.49 1.42 3i1zN1 ILE 30 HG13 0.12 0.04 -0.08 -0.04 1.21 1.24 3i1zN1 ILE 30 HG23 0.06 0.04 -0.19 -0.04 0.93 0.80 3i1zN1 ILE 30 HD13 0.04 -0.06 -0.08 -0.04 0.88 0.74 3i1zN1 SER 31 H 0.00 0.51 -0.55 -0.55 8.46 7.87 3i1zN1 SER 31 HA -0.07 0.11 0.87 -0.75 4.49 4.64 3i1zN1 SER 31 HB2 -0.01 0.12 0.11 -0.04 3.95 4.13 3i1zN1 SER 31 HB3 -0.03 -0.10 0.17 -0.04 3.93 3.92 3i1zN1 ASP 32 H -0.01 0.41 -0.15 -0.55 8.40 8.10 3i1zN1 ASP 32 HA -0.03 0.13 0.80 -0.75 4.63 4.78 3i1zN1 ASP 32 HB2 -0.00 0.07 -0.11 -0.04 2.71 2.63 3i1zN1 ASP 32 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 3i1zN1 VAL 33 H -0.01 0.10 0.10 -0.55 8.24 7.89 3i1zN1 VAL 33 HA -0.01 -0.05 0.34 -0.75 4.13 3.65 3i1zN1 VAL 33 HB 0.00 0.01 0.20 -0.04 2.12 2.29 3i1zN1 VAL 33 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 3i1zN1 VAL 33 HG23 -0.01 0.00 0.10 -0.04 0.95 1.01 3i1zN1 ASN 34 H 0.01 0.05 0.23 -0.55 8.53 8.27 3i1zN1 ASN 34 HA 0.06 0.11 0.67 -0.75 4.76 4.85 3i1zN1 ASN 34 HB2 0.09 0.23 0.07 -0.04 2.88 3.23 3i1zN1 ASN 34 HB3 0.16 -0.11 0.19 -0.04 2.79 2.98 3i1zN1 ASN 34 HD21 0.04 -0.10 0.02 -0.04 7.03 6.95 3i1zN1 ASN 34 HD22 0.06 -0.05 0.06 -0.04 7.74 7.78 3i1zN1 ALA 35 H 0.05 0.04 0.02 -0.55 8.40 7.97 3i1zN1 ALA 35 HA 0.20 0.24 0.59 -0.75 4.34 4.62 3i1zN1 ALA 35 HB3 0.13 0.03 0.12 -0.04 1.41 1.65 3i1zN1 ARG 40 HA 0.02 -0.06 0.22 -0.75 4.34 3.76 3i1zN1 ARG 40 HB2 -0.29 -0.02 0.14 -0.04 1.90 1.69 3i1zN1 ARG 40 HB3 -0.37 0.01 -0.09 -0.04 1.80 1.30 3i1zN1 ARG 40 HG2 -1.88 -0.00 -0.09 -0.04 1.67 -0.34 3i1zN1 ARG 40 HG3 -1.50 -0.03 -0.16 -0.04 1.67 -0.06 3i1zN1 ARG 40 HD2 -1.08 0.09 -0.18 -0.04 3.22 2.01 3i1zN1 ARG 40 HD3 -0.54 -0.07 -0.15 -0.04 3.22 2.42 3i1zN1 TRP 41 H 0.16 0.11 0.04 -0.55 7.97 7.74 3i1zN1 TRP 41 HA -0.00 0.02 0.45 -0.75 4.62 4.33 3i1zN1 TRP 41 HB2 -0.00 -0.05 0.06 -0.04 3.23 3.20 3i1zN1 TRP 41 HB3 -0.00 0.03 0.11 -0.04 3.23 3.32 3i1zN1 TRP 41 HD1 -0.00 -0.03 0.01 -0.04 7.22 7.15 3i1zN1 TRP 41 HE1 -0.00 0.05 -0.01 -0.04 10.20 10.20 3i1zN1 TRP 41 HE3 -0.00 -0.03 0.09 -0.04 7.59 7.61 3i1zN1 TRP 41 HZ2 -0.00 0.12 -0.05 -0.04 7.44 7.46 3i1zN1 TRP 41 HZ3 -0.00 -0.01 0.06 -0.04 7.13 7.14 3i1zN1 TRP 41 HH2 -0.00 0.00 -0.03 -0.04 7.19 7.12 3i1zN1 ASN 42 H 0.07 0.22 0.30 -0.55 8.53 8.57 3i1zN1 ASN 42 HA -0.08 0.09 0.20 -0.75 4.76 4.22 3i1zN1 ASN 42 HB2 -0.02 0.13 0.13 -0.04 2.88 3.08 3i1zN1 ASN 42 HB3 0.02 -0.04 0.11 -0.04 2.79 2.84 3i1zN1 ASN 42 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 3i1zN1 ASN 42 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.66 3i1zN1 ALA 43 H 0.11 0.06 -0.40 -0.55 8.40 7.63 3i1zN1 ALA 43 HA 0.04 0.06 0.23 -0.75 4.34 3.92 3i1zN1 ALA 43 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 3i1zN1 VAL 44 H 0.02 0.18 -0.93 -0.55 8.24 6.96 3i1zN1 VAL 44 HA 0.06 0.06 0.46 -0.75 4.13 3.95 3i1zN1 VAL 44 HB -0.02 0.07 -0.05 -0.04 2.12 2.08 3i1zN1 VAL 44 HG13 0.04 0.03 0.05 -0.04 0.97 1.06 3i1zN1 VAL 44 HG23 -0.14 -0.14 0.08 -0.04 0.95 0.71 3i1zN1 LEU 45 H -0.04 0.19 0.02 -0.55 8.37 8.00 3i1zN1 LEU 45 HA -0.00 0.10 0.61 -0.75 4.35 4.30 3i1zN1 LEU 45 HB2 -0.03 0.02 0.12 -0.04 1.64 1.72 3i1zN1 LEU 45 HB3 -0.03 0.01 0.18 -0.04 1.64 1.77 3i1zN1 LEU 45 HG -0.01 0.00 0.18 -0.04 1.64 1.77 3i1zN1 LEU 45 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 3i1zN1 LEU 45 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.89 3i1zN1 LYS 46 H 0.01 0.32 -0.79 -0.55 8.42 7.41 3i1zN1 LYS 46 HA 0.01 0.19 0.71 -0.75 4.32 4.47 3i1zN1 LYS 46 HB2 0.02 -0.02 -0.14 -0.04 1.87 1.69 3i1zN1 LYS 46 HB3 0.02 -0.04 -0.06 -0.04 1.79 1.66 3i1zN1 LYS 46 HG2 -0.00 0.11 -0.44 -0.04 1.46 1.08 3i1zN1 LYS 46 HG3 0.01 -0.11 -0.21 -0.04 1.46 1.10 3i1zN1 LYS 46 HD2 0.01 -0.07 0.01 -0.04 1.69 1.59 3i1zN1 LYS 46 HD3 0.00 0.18 0.17 -0.04 1.68 1.99 3i1zN1 LYS 46 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.83 3i1zN1 LYS 46 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 3i1zN1 LEU 47 H 0.02 0.33 0.14 -0.55 8.37 8.31 3i1zN1 LEU 47 HA 0.02 0.07 0.56 -0.75 4.35 4.24 3i1zN1 LEU 47 HB2 0.02 0.01 0.20 -0.04 1.64 1.83 3i1zN1 LEU 47 HB3 0.01 0.18 0.25 -0.04 1.64 2.05 3i1zN1 LEU 47 HG 0.01 -0.09 0.16 -0.04 1.64 1.68 3i1zN1 LEU 47 HD13 0.02 -0.02 0.08 -0.04 0.93 0.97 3i1zN1 LEU 47 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 3i1zN1 GLN 48 H 0.01 0.04 -0.61 -0.55 8.47 7.37 3i1zN1 GLN 48 HA 0.02 0.04 0.37 -0.75 4.36 4.04 3i1zN1 GLN 48 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 3i1zN1 GLN 48 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 3i1zN1 GLN 48 HG2 0.06 -0.01 0.01 -0.04 2.40 2.42 3i1zN1 GLN 48 HG3 0.08 0.04 0.00 -0.04 2.39 2.47 3i1zN1 GLN 48 HE21 -0.04 -0.00 -0.06 -0.04 6.97 6.83 3i1zN1 GLN 48 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.67 3i1zN1 THR 49 H 0.03 0.53 -0.04 -0.55 8.28 8.25 3i1zN1 THR 49 HA 0.02 0.21 0.75 -0.75 4.39 4.61 3i1zN1 THR 49 HB 0.01 -0.05 0.15 -0.04 4.32 4.39 3i1zN1 THR 49 HG23 0.01 -0.00 -0.22 -0.04 1.22 0.97 3i1zN1 LEU 50 H 0.04 0.03 0.07 -0.55 8.37 7.97 3i1zN1 LEU 50 HA -0.02 0.08 0.55 -0.75 4.35 4.20 3i1zN1 LEU 50 HB2 0.08 -0.01 -0.02 -0.04 1.64 1.64 3i1zN1 LEU 50 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.52 3i1zN1 LEU 50 HG 0.05 0.13 0.13 -0.04 1.64 1.91 3i1zN1 LEU 50 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 3i1zN1 LEU 50 HD23 0.14 -0.00 0.03 -0.04 0.89 1.01 3i1zN1 PRO 51 HA -0.11 0.05 0.27 -0.51 4.44 4.13 3i1zN1 PRO 51 HB2 -0.17 -0.12 0.12 -0.04 2.28 2.07 3i1zN1 PRO 51 HB3 -0.17 -0.01 0.16 -0.04 2.02 1.95 3i1zN1 PRO 51 HG2 -1.05 0.02 0.04 -0.04 2.03 0.99 3i1zN1 PRO 51 HG3 -0.55 0.06 0.10 -0.04 2.03 1.59 3i1zN1 PRO 51 HD2 -0.52 0.08 0.12 -0.04 3.68 3.32 3i1zN1 PRO 51 HD3 -0.33 0.15 0.21 -0.04 3.65 3.64 3i1zN1 ARG 52 H -0.08 -0.33 0.08 -0.55 8.46 7.58 3i1zN1 ARG 52 HA -0.04 0.19 0.32 -0.75 4.34 4.05 3i1zN1 ARG 52 HB2 -0.03 0.45 0.28 -0.04 1.90 2.57 3i1zN1 ARG 52 HB3 -0.04 -0.18 -0.13 -0.04 1.80 1.40 3i1zN1 ARG 52 HG2 -0.03 -0.05 -0.06 -0.04 1.67 1.49 3i1zN1 ARG 52 HG3 -0.05 -0.02 -0.19 -0.04 1.67 1.37 3i1zN1 ARG 52 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3i1zN1 ARG 52 HD3 -0.02 0.09 0.06 -0.04 3.22 3.30 3i1zN1 ASP 53 H -0.06 0.15 0.06 -0.55 8.40 8.01 3i1zN1 ASP 53 HA -0.06 0.16 0.50 -0.75 4.63 4.47 3i1zN1 ASP 53 HB2 -0.05 -0.07 0.03 -0.04 2.71 2.58 3i1zN1 ASP 53 HB3 -0.04 0.01 -0.01 -0.04 2.70 2.63 3i1zN1 SER 54 H -0.08 -0.38 -0.39 -0.55 8.46 7.07 3i1zN1 SER 54 HA -0.03 0.07 0.24 -0.75 4.49 4.01 3i1zN1 SER 54 HB2 -0.07 -0.04 -0.03 -0.04 3.95 3.77 3i1zN1 SER 54 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 3i1zN1 SER 55 H -0.18 0.48 0.14 -0.55 8.46 8.36 3i1zN1 SER 55 HA -0.82 0.03 0.35 -0.75 4.49 3.29 3i1zN1 SER 55 HB2 -0.75 0.30 0.19 -0.04 3.95 3.66 3i1zN1 SER 55 HB3 -0.30 0.08 -0.22 -0.04 3.93 3.46 3i1zN1 PRO 56 HA -0.08 0.12 0.50 -0.51 4.44 4.47 3i1zN1 PRO 56 HB2 -0.05 0.05 -0.01 -0.04 2.28 2.23 3i1zN1 PRO 56 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 3i1zN1 PRO 56 HG2 -0.09 0.01 0.09 -0.04 2.03 2.00 3i1zN1 PRO 56 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 3i1zN1 PRO 56 HD2 -0.41 0.11 0.23 -0.04 3.68 3.57 3i1zN1 PRO 56 HD3 -0.11 0.23 0.16 -0.04 3.65 3.88 3i1zN1 SER 57 H -0.15 0.12 -0.26 -0.55 8.46 7.63 3i1zN1 SER 57 HA -0.07 0.16 0.51 -0.75 4.49 4.34 3i1zN1 SER 57 HB2 -0.06 0.04 0.12 -0.04 3.95 4.01 3i1zN1 SER 57 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.87 3i1zN1 ARG 58 H -0.12 0.30 -0.64 -0.55 8.46 7.46 3i1zN1 ARG 58 HA -0.07 0.12 0.71 -0.75 4.34 4.34 3i1zN1 ARG 58 HB2 -0.12 -0.04 -0.05 -0.04 1.90 1.64 3i1zN1 ARG 58 HB3 -0.10 0.16 0.03 -0.04 1.80 1.85 3i1zN1 ARG 58 HG2 -0.07 -0.12 0.04 -0.04 1.67 1.48 3i1zN1 ARG 58 HG3 -0.06 -0.05 0.11 -0.04 1.67 1.63 3i1zN1 ARG 58 HD2 -0.07 0.00 -0.06 -0.04 3.22 3.05 3i1zN1 ARG 58 HD3 -0.08 0.22 -0.13 -0.04 3.22 3.20 3i1zN1 GLN 59 H -0.08 0.22 -0.26 -0.55 8.47 7.80 3i1zN1 GLN 59 HA -0.07 0.03 0.49 -0.75 4.36 4.05 3i1zN1 GLN 59 HB2 -0.08 0.37 0.20 -0.04 2.15 2.60 3i1zN1 GLN 59 HB3 -0.09 -0.00 -0.10 -0.04 2.02 1.78 3i1zN1 GLN 59 HG2 -0.06 -0.06 -0.04 -0.04 2.40 2.20 3i1zN1 GLN 59 HG3 -0.06 -0.05 -0.05 -0.04 2.39 2.19 3i1zN1 GLN 59 HE21 -0.05 0.01 -0.02 -0.04 6.97 6.87 3i1zN1 GLN 59 HE22 -0.05 -0.08 -0.57 -0.04 7.69 6.95 3i1zN1 ARG 60 H -0.10 -0.01 0.02 -0.55 8.46 7.82 3i1zN1 ARG 60 HA -0.12 0.29 0.92 -0.75 4.34 4.68 3i1zN1 ARG 60 HB2 -0.09 0.09 -0.03 -0.04 1.90 1.83 3i1zN1 ARG 60 HB3 -0.11 -0.26 0.16 -0.04 1.80 1.55 3i1zN1 ARG 60 HG2 -0.10 -0.02 -0.08 -0.04 1.67 1.43 3i1zN1 ARG 60 HG3 -0.17 0.04 -0.30 -0.04 1.67 1.20 3i1zN1 ARG 60 HD2 -0.12 0.08 0.03 -0.04 3.22 3.17 3i1zN1 ARG 60 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 3i1zN1 ASN 61 H -0.19 0.02 0.03 -0.55 8.53 7.84 3i1zN1 ASN 61 HA -0.50 0.03 0.28 -0.75 4.76 3.82 3i1zN1 ASN 61 HB2 -0.48 0.51 0.12 -0.04 2.88 2.98 3i1zN1 ASN 61 HB3 -1.34 -0.11 0.05 -0.04 2.79 1.35 3i1zN1 ASN 61 HD21 -0.12 -0.04 -0.06 -0.04 7.03 6.77 3i1zN1 ASN 61 HD22 -0.31 0.00 -0.03 -0.04 7.74 7.36 3i1zN1 ARG 62 H -0.12 0.11 0.05 -0.55 8.46 7.95 3i1zN1 ARG 62 HA 0.03 0.22 0.34 -0.75 4.34 4.17 3i1zN1 ARG 62 HB2 0.01 0.03 -0.03 -0.04 1.90 1.87 3i1zN1 ARG 62 HB3 0.03 -0.12 -0.17 -0.04 1.80 1.50 3i1zN1 ARG 62 HG2 -0.03 0.05 -0.24 -0.04 1.67 1.42 3i1zN1 ARG 62 HG3 -0.05 -0.17 -0.04 -0.04 1.67 1.36 3i1zN1 ARG 62 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 3i1zN1 ARG 62 HD3 0.01 0.19 0.04 -0.04 3.22 3.42 3i1zN1 CYS 63 H 0.16 0.26 0.04 -0.55 8.50 8.41 3i1zN1 CYS 63 HA 0.20 0.12 0.40 -0.75 4.58 4.54 3i1zN1 CYS 63 HB2 0.10 0.27 0.22 -0.04 2.97 3.52 3i1zN1 CYS 63 HB3 0.08 -0.55 0.40 -0.04 2.97 2.85 3i1zN1 ARG 64 H 0.14 0.49 0.39 -0.55 8.46 8.94 3i1zN1 ARG 64 HA 0.09 0.08 0.24 -0.75 4.34 4.00 3i1zN1 ARG 64 HB2 0.11 0.26 0.30 -0.04 1.90 2.53 3i1zN1 ARG 64 HB3 0.06 -0.07 0.10 -0.04 1.80 1.85 3i1zN1 ARG 64 HG2 0.05 0.01 0.05 -0.04 1.67 1.74 3i1zN1 ARG 64 HG3 0.05 -0.03 0.11 -0.04 1.67 1.76 3i1zN1 ARG 64 HD2 0.05 -0.03 0.05 -0.04 3.22 3.25 3i1zN1 ARG 64 HD3 0.08 -0.01 0.09 -0.04 3.22 3.33 3i1zN1 GLN 65 H 0.05 -0.26 -0.74 -0.55 8.47 6.97 3i1zN1 GLN 65 HA 0.03 0.28 0.91 -0.75 4.36 4.82 3i1zN1 GLN 65 HB2 0.02 -0.16 0.02 -0.04 2.15 1.99 3i1zN1 GLN 65 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 3i1zN1 GLN 65 HG2 0.02 0.09 -0.06 -0.04 2.40 2.41 3i1zN1 GLN 65 HG3 0.02 -0.03 -0.20 -0.04 2.39 2.14 3i1zN1 GLN 65 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 3i1zN1 GLN 65 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 3i1zN1 THR 66 H 0.04 -0.13 0.09 -0.55 8.28 7.73 3i1zN1 THR 66 HA 0.02 0.29 0.98 -0.75 4.39 4.93 3i1zN1 THR 66 HB 0.02 0.09 0.04 -0.04 4.32 4.43 3i1zN1 THR 66 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.12 3i1zN1 GLY 67 H 0.06 -0.03 0.25 -0.55 8.43 8.16 3i1zN1 GLY 67 HA2 0.04 -0.00 0.14 -0.51 4.01 3.68 3i1zN1 GLY 67 HA3 0.03 0.31 0.77 -0.51 4.01 4.61 3i1zN1 ARG 68 H 0.07 -0.14 0.21 -0.55 8.46 8.04 3i1zN1 ARG 68 HA 0.06 0.27 0.48 -0.75 4.34 4.39 3i1zN1 ARG 68 HB2 0.06 -0.06 0.14 -0.04 1.90 1.99 3i1zN1 ARG 68 HB3 0.09 0.01 0.23 -0.04 1.80 2.08 3i1zN1 ARG 68 HG2 0.09 0.01 -0.02 -0.04 1.67 1.72 3i1zN1 ARG 68 HG3 0.05 0.08 0.00 -0.04 1.67 1.77 3i1zN1 ARG 68 HD2 0.04 -0.04 0.02 -0.04 3.22 3.19 3i1zN1 ARG 68 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 3i1zN1 PRO 69 HA -0.04 0.10 0.25 -0.51 4.44 4.24 3i1zN1 PRO 69 HB2 -0.07 0.02 0.09 -0.04 2.28 2.28 3i1zN1 PRO 69 HB3 -0.03 0.05 0.10 -0.04 2.02 2.11 3i1zN1 PRO 69 HG2 0.18 -0.03 0.01 -0.04 2.03 2.15 3i1zN1 PRO 69 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 3i1zN1 PRO 69 HD2 0.07 0.00 0.30 -0.04 3.68 4.01 3i1zN1 PRO 69 HD3 0.03 0.47 0.35 -0.04 3.65 4.46 3i1zN1 HIS 70 H 0.14 0.12 -0.74 -0.55 8.41 7.39 3i1zN1 HIS 70 HA 0.06 0.21 0.83 -0.75 4.63 4.98 3i1zN1 HIS 70 HB2 0.03 -0.04 -0.08 -0.04 3.26 3.13 3i1zN1 HIS 70 HB3 0.03 -0.04 0.03 -0.04 3.20 3.18 3i1zN1 HIS 70 HD2 0.01 -0.06 -0.24 -0.04 6.97 6.64 3i1zN1 HIS 70 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 3i1zN1 GLY 71 H 0.18 0.21 0.16 -0.55 8.43 8.44 3i1zN1 GLY 71 HA2 0.10 0.09 0.36 -0.51 4.01 4.05 3i1zN1 GLY 71 HA3 0.09 -0.08 0.45 -0.51 4.01 3.96 3i1zN1 PHE 72 H 0.21 0.05 -0.30 -0.55 8.34 7.75 3i1zN1 PHE 72 HA 0.03 0.29 0.63 -0.75 4.62 4.82 3i1zN1 PHE 72 HB2 0.00 0.12 -0.10 -0.04 3.15 3.13 3i1zN1 PHE 72 HB3 -0.00 -0.04 -0.05 -0.04 3.06 2.93 3i1zN1 PHE 72 HD2 0.01 -0.09 -0.50 -0.04 7.28 6.66 3i1zN1 PHE 72 HE2 0.02 0.06 -0.38 -0.04 7.38 7.03 3i1zN1 PHE 72 HZ 0.02 0.04 -0.11 -0.04 7.32 7.22 3i1zN1 LEU 73 H -0.82 0.48 0.26 -0.55 8.37 7.74 3i1zN1 LEU 73 HA 0.01 0.19 0.89 -0.75 4.35 4.69 3i1zN1 LEU 73 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 3i1zN1 LEU 73 HB3 0.12 -0.13 -0.02 -0.04 1.64 1.58 3i1zN1 LEU 73 HG 0.01 0.09 -0.34 -0.04 1.64 1.35 3i1zN1 LEU 73 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.90 3i1zN1 LEU 73 HD23 0.07 0.04 0.04 -0.04 0.89 0.99 3i1zN1 ARG 74 H 0.06 0.22 0.11 -0.55 8.46 8.29 3i1zN1 ARG 74 HA 0.20 0.13 0.31 -0.75 4.34 4.23 3i1zN1 ARG 74 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 3i1zN1 ARG 74 HB3 0.06 0.08 0.02 -0.04 1.80 1.93 3i1zN1 ARG 74 HG2 0.17 -0.06 0.04 -0.04 1.67 1.78 3i1zN1 ARG 74 HG3 0.08 0.04 0.02 -0.04 1.67 1.77 3i1zN1 ARG 74 HD2 0.11 0.03 -0.01 -0.04 3.22 3.31 3i1zN1 ARG 74 HD3 0.33 -0.02 -0.06 -0.04 3.22 3.43 3i1zN1 LYS 75 H -0.09 0.01 -0.14 -0.55 8.42 7.65 3i1zN1 LYS 75 HA -0.22 0.12 0.34 -0.75 4.32 3.80 3i1zN1 LYS 75 HB2 -0.28 -0.02 0.09 -0.04 1.87 1.61 3i1zN1 LYS 75 HB3 -0.94 -0.12 0.06 -0.04 1.79 0.75 3i1zN1 LYS 75 HG2 -0.65 0.01 -0.03 -0.04 1.46 0.75 3i1zN1 LYS 75 HG3 -1.02 0.05 -0.16 -0.04 1.46 0.30 3i1zN1 LYS 75 HD2 -0.27 0.05 0.01 -0.04 1.69 1.45 3i1zN1 LYS 75 HD3 -0.21 -0.05 0.01 -0.04 1.68 1.39 3i1zN1 LYS 75 HE2 -0.23 0.04 -0.04 -0.04 2.99 2.72 3i1zN1 LYS 75 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.81 3i1zN1 PHE 76 H 0.00 -0.03 -0.16 -0.55 8.34 7.60 3i1zN1 PHE 76 HA -0.05 0.23 0.43 -0.75 4.62 4.47 3i1zN1 PHE 76 HB2 -0.12 -0.14 -0.10 -0.04 3.15 2.75 3i1zN1 PHE 76 HB3 -0.06 0.08 0.00 -0.04 3.06 3.04 3i1zN1 PHE 76 HD2 -0.07 -0.00 -0.07 -0.04 7.28 7.10 3i1zN1 PHE 76 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.26 3i1zN1 PHE 76 HZ -0.02 0.05 -0.08 -0.04 7.32 7.23 3i1zN1 GLY 77 H -0.14 0.26 -0.31 -0.55 8.43 7.70 3i1zN1 GLY 77 HA2 -0.25 0.07 0.28 -0.51 4.01 3.60 3i1zN1 GLY 77 HA3 0.03 0.10 0.45 -0.51 4.01 4.08 3i1zN1 LEU 78 H -0.37 0.09 -0.04 -0.55 8.37 7.51 3i1zN1 LEU 78 HA -0.08 0.02 0.86 -0.75 4.35 4.39 3i1zN1 LEU 78 HB2 -0.09 0.00 -0.16 -0.04 1.64 1.35 3i1zN1 LEU 78 HB3 -0.06 -0.29 0.09 -0.04 1.64 1.34 3i1zN1 LEU 78 HG 0.01 0.32 -0.63 -0.04 1.64 1.29 3i1zN1 LEU 78 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.72 3i1zN1 LEU 78 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 3i1zN1 SER 79 H -0.06 0.11 0.19 -0.55 8.46 8.15 3i1zN1 SER 79 HA -0.03 0.64 1.06 -0.75 4.49 5.40 3i1zN1 SER 79 HB2 0.02 -0.20 0.16 -0.04 3.95 3.89 3i1zN1 SER 79 HB3 0.04 0.13 0.13 -0.04 3.93 4.19 3i1zN1 ARG 80 H -0.01 0.48 0.28 -0.55 8.46 8.67 3i1zN1 ARG 80 HA -0.07 0.02 0.28 -0.75 4.34 3.82 3i1zN1 ARG 80 HB2 -0.01 0.05 0.06 -0.04 1.90 1.95 3i1zN1 ARG 80 HB3 -0.00 0.07 0.17 -0.04 1.80 2.00 3i1zN1 ARG 80 HG2 0.02 -0.03 0.17 -0.04 1.67 1.79 3i1zN1 ARG 80 HG3 0.00 0.00 -0.05 -0.04 1.67 1.58 3i1zN1 ARG 80 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 3i1zN1 ARG 80 HD3 0.03 -0.00 0.08 -0.04 3.22 3.29 3i1zN1 ILE 81 H -0.01 -0.00 -0.54 -0.55 8.25 7.14 3i1zN1 ILE 81 HA -0.03 0.18 0.69 -0.75 4.18 4.26 3i1zN1 ILE 81 HB -0.01 -0.10 0.13 -0.04 1.89 1.88 3i1zN1 ILE 81 HG12 -0.00 0.08 -0.02 -0.04 1.49 1.51 3i1zN1 ILE 81 HG13 0.00 -0.13 -0.01 -0.04 1.21 1.03 3i1zN1 ILE 81 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 3i1zN1 ILE 81 HD13 0.01 0.02 -0.00 -0.04 0.88 0.86 3i1zN1 LYS 82 H -0.02 0.05 0.13 -0.55 8.42 8.02 3i1zN1 LYS 82 HA -0.03 0.11 0.40 -0.75 4.32 4.04 3i1zN1 LYS 82 HB2 -0.02 -0.14 0.17 -0.04 1.87 1.84 3i1zN1 LYS 82 HB3 -0.02 0.09 0.06 -0.04 1.79 1.88 3i1zN1 LYS 82 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 3i1zN1 LYS 82 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 3i1zN1 LYS 82 HD2 -0.00 0.08 -0.03 -0.04 1.69 1.70 3i1zN1 LYS 82 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 3i1zN1 LYS 82 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 3i1zN1 LYS 82 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 3i1zN1 VAL 83 H -0.09 0.67 -0.25 -0.55 8.24 8.01 3i1zN1 VAL 83 HA -0.20 0.10 0.40 -0.75 4.13 3.68 3i1zN1 VAL 83 HB -0.18 -0.04 -0.18 -0.04 2.12 1.67 3i1zN1 VAL 83 HG13 -0.59 0.03 -0.29 -0.04 0.97 0.08 3i1zN1 VAL 83 HG23 -0.20 -0.02 -0.27 -0.04 0.95 0.42 3i1zN1 ARG 84 H -0.13 0.24 -0.12 -0.55 8.46 7.90 3i1zN1 ARG 84 HA -0.11 0.03 0.39 -0.75 4.34 3.90 3i1zN1 ARG 84 HB2 -0.07 -0.04 0.13 -0.04 1.90 1.88 3i1zN1 ARG 84 HB3 -0.06 0.29 0.26 -0.04 1.80 2.25 3i1zN1 ARG 84 HG2 -0.04 0.05 -0.55 -0.04 1.67 1.09 3i1zN1 ARG 84 HG3 -0.04 -0.03 -0.07 -0.04 1.67 1.49 3i1zN1 ARG 84 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 3i1zN1 ARG 84 HD3 -0.03 0.02 0.06 -0.04 3.22 3.23 3i1zN1 GLU 85 H -0.06 0.67 -0.15 -0.55 8.60 8.52 3i1zN1 GLU 85 HA -0.03 0.02 0.27 -0.75 4.29 3.80 3i1zN1 GLU 85 HB2 -0.03 -0.07 0.12 -0.04 2.09 2.06 3i1zN1 GLU 85 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.88 3i1zN1 GLU 85 HG2 -0.03 0.29 0.07 -0.04 2.34 2.64 3i1zN1 GLU 85 HG3 -0.02 -0.08 -0.07 -0.04 2.34 2.13 3i1zN1 ALA 86 H -0.05 0.40 -0.13 -0.55 8.40 8.07 3i1zN1 ALA 86 HA -0.02 0.03 0.55 -0.75 4.34 4.15 3i1zN1 ALA 86 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 3i1zN1 ALA 87 H -0.09 0.72 -0.28 -0.55 8.40 8.20 3i1zN1 ALA 87 HA -0.05 -0.12 0.30 -0.75 4.34 3.71 3i1zN1 ALA 87 HB3 -0.13 -0.03 0.03 -0.04 1.41 1.24 3i1zN1 MET 88 H -0.03 0.45 -0.65 -0.55 8.47 7.68 3i1zN1 MET 88 HA -0.01 0.15 0.90 -0.75 4.52 4.80 3i1zN1 MET 88 HB2 -0.02 0.11 0.06 -0.04 2.15 2.26 3i1zN1 MET 88 HB3 -0.01 -0.06 0.17 -0.04 2.03 2.08 3i1zN1 MET 88 HG2 -0.03 0.17 -0.15 -0.04 2.63 2.57 3i1zN1 MET 88 HG3 -0.02 -0.07 -0.07 -0.04 2.56 2.36 3i1zN1 MET 88 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.04 3i1zN1 ARG 89 H -0.02 0.53 -0.03 -0.55 8.46 8.39 3i1zN1 ARG 89 HA -0.00 0.18 0.83 -0.75 4.34 4.59 3i1zN1 ARG 89 HB2 -0.01 0.04 0.14 -0.04 1.90 2.03 3i1zN1 ARG 89 HB3 -0.00 -0.02 0.16 -0.04 1.80 1.90 3i1zN1 ARG 89 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.66 3i1zN1 ARG 89 HG3 -0.01 0.03 -0.14 -0.04 1.67 1.51 3i1zN1 ARG 89 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 3i1zN1 ARG 89 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3i1zN1 GLY 90 H -0.01 0.20 -0.29 -0.55 8.43 7.78 3i1zN1 GLY 90 HA2 0.01 0.13 0.33 -0.51 4.01 3.96 3i1zN1 GLY 90 HA3 0.01 0.05 0.42 -0.51 4.01 3.98 3i1zN1 GLU 91 H -0.00 0.34 -0.16 -0.55 8.60 8.23 3i1zN1 GLU 91 HA 0.01 0.13 0.53 -0.75 4.29 4.21 3i1zN1 GLU 91 HB2 -0.01 -0.06 -0.13 -0.04 2.09 1.85 3i1zN1 GLU 91 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 3i1zN1 GLU 91 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.17 3i1zN1 GLU 91 HG3 -0.01 -0.10 0.13 -0.04 2.34 2.32 3i1zN1 ILE 92 H 0.02 0.04 -0.37 -0.55 8.25 7.38 3i1zN1 ILE 92 HA 0.07 0.26 0.85 -0.75 4.18 4.61 3i1zN1 ILE 92 HB 0.06 -0.01 -0.00 -0.04 1.89 1.89 3i1zN1 ILE 92 HG12 0.03 0.09 -0.50 -0.04 1.49 1.07 3i1zN1 ILE 92 HG13 -0.03 -0.07 -0.27 -0.04 1.21 0.80 3i1zN1 ILE 92 HG23 0.32 0.02 -0.12 -0.04 0.93 1.11 3i1zN1 ILE 92 HD13 -0.18 0.01 -0.10 -0.04 0.88 0.56 3i1zN1 PRO 93 HA 0.03 -0.00 0.28 -0.51 4.44 4.23 3i1zN1 PRO 93 HB2 0.02 0.01 0.06 -0.04 2.28 2.34 3i1zN1 PRO 93 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 3i1zN1 PRO 93 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 3i1zN1 PRO 93 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 3i1zN1 PRO 93 HD2 0.08 0.07 0.12 -0.04 3.68 3.91 3i1zN1 PRO 93 HD3 0.05 0.30 0.18 -0.04 3.65 4.14 3i1zN1 GLY 94 H 0.02 0.13 0.17 -0.55 8.43 8.21 3i1zN1 GLY 94 HA2 0.02 0.00 0.32 -0.51 4.01 3.84 3i1zN1 GLY 94 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 3i1zN1 LEU 95 H 0.04 0.29 -0.11 -0.55 8.37 8.03 3i1zN1 LEU 95 HA 0.06 0.14 0.96 -0.75 4.35 4.76 3i1zN1 LEU 95 HB2 0.12 0.05 -0.24 -0.04 1.64 1.53 3i1zN1 LEU 95 HB3 0.05 0.06 0.03 -0.04 1.64 1.74 3i1zN1 LEU 95 HG 0.02 0.00 -0.25 -0.04 1.64 1.37 3i1zN1 LEU 95 HD13 0.10 -0.04 0.01 -0.04 0.93 0.96 3i1zN1 LEU 95 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.76 3i1zN1 LYS 96 H 0.05 0.25 0.14 -0.55 8.42 8.31 3i1zN1 LYS 96 HA 0.02 0.13 0.56 -0.75 4.32 4.27 3i1zN1 LYS 96 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 3i1zN1 LYS 96 HB3 0.02 0.10 -0.08 -0.04 1.79 1.79 3i1zN1 LYS 96 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.28 3i1zN1 LYS 96 HG3 0.04 -0.05 -0.19 -0.04 1.46 1.22 3i1zN1 LYS 96 HD2 0.06 -0.06 -0.62 -0.04 1.69 1.02 3i1zN1 LYS 96 HD3 0.04 0.10 -0.15 -0.04 1.68 1.64 3i1zN1 LYS 96 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 3i1zN1 LYS 96 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.91 3i1zN1 LYS 97 H 0.02 0.15 0.12 -0.55 8.42 8.16 3i1zN1 LYS 97 HA 0.05 0.01 0.56 -0.75 4.32 4.19 3i1zN1 LYS 97 HB2 0.02 -0.00 0.16 -0.04 1.87 2.01 3i1zN1 LYS 97 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 3i1zN1 LYS 97 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 3i1zN1 LYS 97 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 3i1zN1 LYS 97 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3i1zN1 LYS 97 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 3i1zN1 LYS 97 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 3i1zN1 LYS 97 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3i1zN1 ALA 98 H 0.13 0.15 0.26 -0.55 8.40 8.40 3i1zN1 ALA 98 HA 0.11 0.19 0.97 -0.75 4.34 4.85 3i1zN1 ALA 98 HB3 0.19 0.02 -0.02 -0.04 1.41 1.56 3i1zN1 SER 99 H 0.14 0.26 0.17 -0.55 8.46 8.49 3i1zN1 SER 99 HA -0.18 0.15 0.89 -0.75 4.49 4.60 3i1zN1 SER 99 HB2 -0.07 -0.01 -0.05 -0.04 3.95 3.77 3i1zN1 SER 99 HB3 -0.11 0.04 -0.03 -0.04 3.93 3.79 3i1zN1 TRP 100 H -0.56 0.12 0.05 -0.55 7.97 7.04 3i1zN1 TRP 100 HA 0.00 0.23 0.62 -0.75 4.62 4.72 3i1zN1 TRP 100 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 3i1zN1 TRP 100 HB3 0.00 0.08 -0.25 -0.04 3.23 3.03 3i1zN1 TRP 100 HD1 0.00 0.01 0.02 -0.04 7.22 7.21 3i1zN1 TRP 100 HE1 0.00 0.00 0.01 -0.04 10.20 10.17 3i1zN1 TRP 100 HE3 0.01 -0.05 -0.46 -0.04 7.59 7.04 3i1zN1 TRP 100 HZ2 0.01 -0.01 0.00 -0.04 7.44 7.40 3i1zN1 TRP 100 HZ3 0.01 0.08 -0.05 -0.04 7.13 7.12 3i1zN1 TRP 100 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16