============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 25 1.000 -22.458 15.940 108.043 -99.200 -91.000 HIS 28 0.900 -23.439 12.105 115.992 -99.200 -91.000 PHE 35 1.000 -33.859 7.407 124.643 -99.200 -91.000 TYR 40 0.840 -44.445 -3.704 134.996 -99.200 -91.000 TYR 58 0.840 -37.836 18.995 132.676 -99.200 -91.000 TYR 66 0.840 -47.432 7.308 140.753 -99.200 -91.000 TYR 92 0.840 -49.526 30.242 121.423 -99.200 -91.000 TYR 95 0.840 -40.469 20.870 125.323 -99.200 -91.000 HIS 109 0.900 -53.793 1.297 127.993 -99.200 -91.000 PHE 111 1.000 -52.453 6.953 125.694 -99.200 -91.000 TYR 124 0.840 -51.596 0.332 112.773 -99.200 -91.000 PHE 133 1.000 -41.491 6.039 103.032 -99.200 -91.000 TYR 135 0.840 -49.141 5.619 110.850 -99.200 -91.000 TYR 142 0.840 -51.760 -4.479 114.558 -99.200 -91.000 TYR 184 0.840 -37.928 -0.933 127.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipmN1 THR 1 HA 0.02 0.03 0.17 -0.75 4.39 3.86 3ipmN1 THR 1 HB 0.03 0.01 0.18 -0.04 4.32 4.50 3ipmN1 THR 1 HG23 0.04 0.03 0.15 -0.04 1.22 1.40 3ipmN1 THR 2 H 0.02 0.14 0.08 -0.55 8.28 7.97 3ipmN1 THR 2 HA 0.03 0.06 0.63 -0.75 4.39 4.35 3ipmN1 THR 2 HB 0.02 0.04 0.07 -0.04 4.32 4.41 3ipmN1 THR 2 HG23 0.02 0.00 -0.32 -0.04 1.22 0.88 3ipmN1 THR 3 H -0.00 0.68 0.43 -0.55 8.28 8.84 3ipmN1 THR 3 HA -0.02 0.23 1.04 -0.75 4.39 4.88 3ipmN1 THR 3 HB -0.02 -0.05 0.11 -0.04 4.32 4.32 3ipmN1 THR 3 HG23 -0.01 0.08 -0.21 -0.04 1.22 1.03 3ipmN1 VAL 4 H -0.04 0.56 0.39 -0.55 8.24 8.61 3ipmN1 VAL 4 HA -0.08 0.28 0.89 -0.75 4.13 4.46 3ipmN1 VAL 4 HB -0.12 0.04 -0.17 -0.04 2.12 1.83 3ipmN1 VAL 4 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 3ipmN1 VAL 4 HG23 -0.15 -0.02 -0.16 -0.04 0.95 0.59 3ipmN1 GLY 5 H -0.07 0.23 0.17 -0.55 8.43 8.21 3ipmN1 GLY 5 HA2 -0.02 0.24 0.91 -0.51 4.01 4.63 3ipmN1 GLY 5 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.85 3ipmN1 ILE 6 H -0.02 0.25 0.17 -0.55 8.25 8.10 3ipmN1 ILE 6 HA -0.08 0.23 1.05 -0.75 4.18 4.63 3ipmN1 ILE 6 HB -0.09 0.14 0.03 -0.04 1.89 1.93 3ipmN1 ILE 6 HG12 0.00 -0.06 0.03 -0.04 1.49 1.43 3ipmN1 ILE 6 HG13 0.03 -0.01 -0.12 -0.04 1.21 1.06 3ipmN1 ILE 6 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.71 3ipmN1 ILE 6 HD13 0.09 -0.00 -0.10 -0.04 0.88 0.82 3ipmN1 THR 7 H -0.09 0.37 0.29 -0.55 8.28 8.30 3ipmN1 THR 7 HA 0.00 0.13 0.90 -0.75 4.39 4.66 3ipmN1 THR 7 HB -0.01 0.02 0.19 -0.04 4.32 4.48 3ipmN1 THR 7 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 3ipmN1 LEU 8 H 0.00 0.33 0.29 -0.55 8.37 8.45 3ipmN1 LEU 8 HA 0.04 0.15 0.46 -0.75 4.35 4.25 3ipmN1 LEU 8 HB2 0.03 -0.06 -0.49 -0.04 1.64 1.09 3ipmN1 LEU 8 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 3ipmN1 LEU 8 HG 0.01 -0.08 -0.18 -0.04 1.64 1.35 3ipmN1 LEU 8 HD13 -0.03 0.02 0.09 -0.04 0.93 0.96 3ipmN1 LEU 8 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 3ipmN1 LYS 9 H -0.01 0.29 0.16 -0.55 8.42 8.30 3ipmN1 LYS 9 HA -0.03 0.09 0.82 -0.75 4.32 4.45 3ipmN1 LYS 9 HB2 -0.02 0.02 0.24 -0.04 1.87 2.07 3ipmN1 LYS 9 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.80 3ipmN1 LYS 9 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.42 3ipmN1 LYS 9 HG3 -0.03 0.14 0.08 -0.04 1.46 1.61 3ipmN1 LYS 9 HD2 -0.03 0.04 0.08 -0.04 1.69 1.74 3ipmN1 LYS 9 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.62 3ipmN1 LYS 9 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3ipmN1 LYS 9 HE3 -0.04 0.05 -0.00 -0.04 2.99 2.96 3ipmN1 ASP 10 H -0.04 0.20 0.24 -0.55 8.40 8.26 3ipmN1 ASP 10 HA -0.05 0.00 0.34 -0.75 4.63 4.17 3ipmN1 ASP 10 HB2 -0.02 0.14 -0.26 -0.04 2.71 2.52 3ipmN1 ASP 10 HB3 -0.03 -0.11 0.29 -0.04 2.70 2.81 3ipmN1 ALA 11 H -0.03 0.21 -0.46 -0.55 8.40 7.58 3ipmN1 ALA 11 HA -0.01 0.31 0.65 -0.75 4.34 4.53 3ipmN1 ALA 11 HB3 -0.01 0.01 -0.16 -0.04 1.41 1.21 3ipmN1 VAL 12 H -0.01 0.49 0.21 -0.55 8.24 8.38 3ipmN1 VAL 12 HA 0.00 0.27 0.81 -0.75 4.13 4.46 3ipmN1 VAL 12 HB 0.02 -0.14 -0.04 -0.04 2.12 1.92 3ipmN1 VAL 12 HG13 0.02 0.02 -0.17 -0.04 0.97 0.81 3ipmN1 VAL 12 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 3ipmN1 ILE 13 H -0.00 0.64 0.27 -0.55 8.25 8.60 3ipmN1 ILE 13 HA -0.05 0.27 1.06 -0.75 4.18 4.71 3ipmN1 ILE 13 HB -0.00 -0.08 0.01 -0.04 1.89 1.77 3ipmN1 ILE 13 HG12 -0.02 0.06 -0.10 -0.04 1.49 1.39 3ipmN1 ILE 13 HG13 0.00 -0.02 -0.23 -0.04 1.21 0.92 3ipmN1 ILE 13 HG23 -0.03 0.04 -0.04 -0.04 0.93 0.87 3ipmN1 ILE 13 HD13 0.01 0.02 -0.22 -0.04 0.88 0.65 3ipmN1 MET 14 H -0.06 0.40 0.18 -0.55 8.47 8.45 3ipmN1 MET 14 HA -0.02 0.28 0.90 -0.75 4.52 4.92 3ipmN1 MET 14 HB2 -0.04 -0.09 -0.03 -0.04 2.15 1.95 3ipmN1 MET 14 HB3 -0.01 0.03 -0.04 -0.04 2.03 1.98 3ipmN1 MET 14 HG2 0.01 0.05 0.03 -0.04 2.63 2.67 3ipmN1 MET 14 HG3 0.00 0.08 -0.53 -0.04 2.56 2.06 3ipmN1 MET 14 HE3 0.07 -0.01 -0.27 -0.04 2.10 1.85 3ipmN1 ALA 15 H -0.03 0.44 0.27 -0.55 8.40 8.54 3ipmN1 ALA 15 HA -0.03 0.26 1.15 -0.75 4.34 4.97 3ipmN1 ALA 15 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.32 3ipmN1 THR 16 H -0.04 0.45 0.25 -0.55 8.28 8.39 3ipmN1 THR 16 HA -0.03 0.20 1.11 -0.75 4.39 4.92 3ipmN1 THR 16 HB -0.04 0.03 0.19 -0.04 4.32 4.45 3ipmN1 THR 16 HG23 -0.07 0.01 -0.24 -0.04 1.22 0.88 3ipmN1 GLU 17 H -0.02 0.25 0.26 -0.55 8.60 8.54 3ipmN1 GLU 17 HA -0.01 0.25 0.68 -0.75 4.29 4.45 3ipmN1 GLU 17 HB2 -0.01 0.16 0.22 -0.04 2.09 2.42 3ipmN1 GLU 17 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 3ipmN1 GLU 17 HG2 0.00 -0.11 0.13 -0.04 2.34 2.32 3ipmN1 GLU 17 HG3 -0.00 0.20 0.11 -0.04 2.34 2.61 3ipmN1 ARG 18 H -0.00 0.58 0.18 -0.55 8.46 8.67 3ipmN1 ARG 18 HA 0.01 0.12 0.63 -0.75 4.34 4.34 3ipmN1 ARG 18 HB2 0.02 0.19 0.11 -0.04 1.90 2.18 3ipmN1 ARG 18 HB3 -0.01 -0.04 -0.26 -0.04 1.80 1.45 3ipmN1 ARG 18 HG2 0.01 -0.02 0.19 -0.04 1.67 1.80 3ipmN1 ARG 18 HG3 0.02 -0.10 0.34 -0.04 1.67 1.89 3ipmN1 ARG 18 HD2 0.01 -0.03 0.10 -0.04 3.22 3.26 3ipmN1 ARG 18 HD3 0.01 0.29 0.07 -0.04 3.22 3.56 3ipmN1 ARG 19 H 0.02 0.23 0.07 -0.55 8.46 8.23 3ipmN1 ARG 19 HA 0.03 0.24 0.90 -0.75 4.34 4.76 3ipmN1 ARG 19 HB2 0.00 -0.01 -0.23 -0.04 1.90 1.63 3ipmN1 ARG 19 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 3ipmN1 ARG 19 HG2 0.01 -0.03 -0.44 -0.04 1.67 1.16 3ipmN1 ARG 19 HG3 -0.01 0.02 -0.09 -0.04 1.67 1.55 3ipmN1 ARG 19 HD2 -0.00 0.06 -0.70 -0.04 3.22 2.54 3ipmN1 ARG 19 HD3 -0.02 0.01 -0.25 -0.04 3.22 2.93 3ipmN1 VAL 20 H 0.04 0.47 0.21 -0.55 8.24 8.41 3ipmN1 VAL 20 HA 0.05 0.16 1.00 -0.75 4.13 4.58 3ipmN1 VAL 20 HB 0.02 -0.12 0.18 -0.04 2.12 2.17 3ipmN1 VAL 20 HG13 0.07 0.03 0.06 -0.04 0.97 1.10 3ipmN1 VAL 20 HG23 0.16 0.02 -0.12 -0.04 0.95 0.97 3ipmN1 THR 21 H 0.03 0.16 0.19 -0.55 8.28 8.11 3ipmN1 THR 21 HA 0.03 0.21 0.95 -0.75 4.39 4.82 3ipmN1 THR 21 HB 0.03 -0.08 0.10 -0.04 4.32 4.33 3ipmN1 THR 21 HG23 0.04 -0.07 0.12 -0.04 1.22 1.26 3ipmN1 MET 22 H 0.09 0.45 0.04 -0.55 8.47 8.50 3ipmN1 MET 22 HA 0.04 0.04 0.46 -0.75 4.52 4.31 3ipmN1 MET 22 HB2 0.19 -0.03 -0.03 -0.04 2.15 2.24 3ipmN1 MET 22 HB3 0.02 -0.01 0.15 -0.04 2.03 2.14 3ipmN1 MET 22 HG2 0.03 0.01 0.22 -0.04 2.63 2.85 3ipmN1 MET 22 HG3 0.06 0.06 -0.33 -0.04 2.56 2.31 3ipmN1 MET 22 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 3ipmN1 GLU 23 H 0.05 0.15 0.14 -0.55 8.60 8.39 3ipmN1 GLU 23 HA 0.04 0.07 0.36 -0.75 4.29 4.00 3ipmN1 GLU 23 HB2 0.05 0.41 0.15 -0.04 2.09 2.66 3ipmN1 GLU 23 HB3 0.05 -0.32 0.34 -0.04 1.99 2.02 3ipmN1 GLU 23 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 3ipmN1 GLU 23 HG3 0.02 0.02 0.04 -0.04 2.34 2.39 3ipmN1 ASN 24 H 0.07 0.18 0.17 -0.55 8.53 8.40 3ipmN1 ASN 24 HA 0.04 0.16 0.59 -0.75 4.76 4.79 3ipmN1 ASN 24 HB2 0.06 0.01 0.12 -0.04 2.88 3.03 3ipmN1 ASN 24 HB3 0.04 0.04 0.19 -0.04 2.79 3.01 3ipmN1 ASN 24 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 3ipmN1 ASN 24 HD22 0.03 0.02 0.06 -0.04 7.74 7.81 3ipmN1 PHE 25 H 0.15 0.06 -1.14 -0.55 8.34 6.85 3ipmN1 PHE 25 HA -0.01 0.19 0.84 -0.75 4.62 4.89 3ipmN1 PHE 25 HB2 -0.01 -0.03 -0.10 -0.04 3.15 2.96 3ipmN1 PHE 25 HB3 -0.02 0.15 -0.01 -0.04 3.06 3.15 3ipmN1 PHE 25 HD2 -0.03 -0.04 -0.21 -0.04 7.28 6.96 3ipmN1 PHE 25 HE2 -0.04 -0.02 -0.09 -0.04 7.38 7.18 3ipmN1 PHE 25 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 3ipmN1 ILE 26 H -0.91 0.23 0.01 -0.55 8.25 7.03 3ipmN1 ILE 26 HA -0.10 0.18 0.96 -0.75 4.18 4.46 3ipmN1 ILE 26 HB -0.26 -0.01 0.05 -0.04 1.89 1.63 3ipmN1 ILE 26 HG12 -0.07 0.08 -0.21 -0.04 1.49 1.25 3ipmN1 ILE 26 HG13 -0.12 -0.08 -0.45 -0.04 1.21 0.52 3ipmN1 ILE 26 HG23 -0.09 -0.01 -0.31 -0.04 0.93 0.48 3ipmN1 ILE 26 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.67 3ipmN1 MET 27 H -0.03 0.31 0.09 -0.55 8.47 8.29 3ipmN1 MET 27 HA 0.03 0.06 0.44 -0.75 4.52 4.30 3ipmN1 MET 27 HB2 -0.22 0.09 0.10 -0.04 2.15 2.07 3ipmN1 MET 27 HB3 -0.95 -0.03 -0.04 -0.04 2.03 0.97 3ipmN1 MET 27 HG2 0.28 -0.02 -0.09 -0.04 2.63 2.77 3ipmN1 MET 27 HG3 -0.03 -0.01 -0.04 -0.04 2.56 2.45 3ipmN1 MET 27 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 3ipmN1 HIS 28 H -0.13 0.31 0.12 -0.55 8.41 8.16 3ipmN1 HIS 28 HA 0.00 0.23 0.93 -0.75 4.63 5.04 3ipmN1 HIS 28 HB2 0.03 -0.07 -0.01 -0.04 3.26 3.16 3ipmN1 HIS 28 HB3 0.02 0.06 -0.00 -0.04 3.20 3.24 3ipmN1 HIS 28 HD2 0.05 -0.04 -0.04 -0.04 6.97 6.89 3ipmN1 HIS 28 HE1 0.06 0.02 -0.05 -0.04 7.75 7.73 3ipmN1 LYS 29 H 0.07 0.22 0.11 -0.55 8.42 8.26 3ipmN1 LYS 29 HA 0.01 0.13 0.61 -0.75 4.32 4.31 3ipmN1 LYS 29 HB2 0.01 -0.00 0.10 -0.04 1.87 1.94 3ipmN1 LYS 29 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 3ipmN1 LYS 29 HG2 -0.03 0.02 0.00 -0.04 1.46 1.41 3ipmN1 LYS 29 HG3 -0.04 0.02 -0.08 -0.04 1.46 1.32 3ipmN1 LYS 29 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3ipmN1 LYS 29 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.63 3ipmN1 LYS 29 HE2 -0.03 0.04 0.00 -0.04 2.99 2.96 3ipmN1 LYS 29 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 3ipmN1 ASN 30 H 0.09 -0.05 -0.46 -0.55 8.53 7.56 3ipmN1 ASN 30 HA 0.03 0.27 0.75 -0.75 4.76 5.05 3ipmN1 ASN 30 HB2 0.02 -0.01 -0.42 -0.04 2.88 2.43 3ipmN1 ASN 30 HB3 0.02 -0.04 0.12 -0.04 2.79 2.85 3ipmN1 ASN 30 HD21 0.01 -0.09 0.08 -0.04 7.03 6.98 3ipmN1 ASN 30 HD22 0.01 0.08 0.10 -0.04 7.74 7.88 3ipmN1 GLY 31 H 0.05 0.34 0.03 -0.55 8.43 8.30 3ipmN1 GLY 31 HA2 0.04 0.19 0.81 -0.51 4.01 4.53 3ipmN1 GLY 31 HA3 0.08 0.00 0.21 -0.51 4.01 3.79 3ipmN1 LYS 32 H 0.12 0.16 0.12 -0.55 8.42 8.26 3ipmN1 LYS 32 HA 0.02 0.17 0.95 -0.75 4.32 4.70 3ipmN1 LYS 32 HB2 0.21 -0.01 0.05 -0.04 1.87 2.08 3ipmN1 LYS 32 HB3 0.61 0.01 -0.05 -0.04 1.79 2.31 3ipmN1 LYS 32 HG2 0.45 0.02 -0.03 -0.04 1.46 1.86 3ipmN1 LYS 32 HG3 0.04 -0.05 0.06 -0.04 1.46 1.48 3ipmN1 LYS 32 HD2 0.07 0.05 -0.14 -0.04 1.69 1.63 3ipmN1 LYS 32 HD3 0.11 0.01 -0.05 -0.04 1.68 1.71 3ipmN1 LYS 32 HE2 0.03 -0.02 0.05 -0.04 2.99 3.01 3ipmN1 LYS 32 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 3ipmN1 LYS 33 H -0.23 0.01 0.21 -0.55 8.42 7.85 3ipmN1 LYS 33 HA -0.19 0.12 0.76 -0.75 4.32 4.26 3ipmN1 LYS 33 HB2 -0.09 0.16 0.11 -0.04 1.87 2.01 3ipmN1 LYS 33 HB3 -0.09 0.03 0.09 -0.04 1.79 1.78 3ipmN1 LYS 33 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 3ipmN1 LYS 33 HG3 0.00 -0.10 -0.45 -0.04 1.46 0.87 3ipmN1 LYS 33 HD2 0.00 -0.05 -0.19 -0.04 1.69 1.41 3ipmN1 LYS 33 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 3ipmN1 LYS 33 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.84 3ipmN1 LYS 33 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 3ipmN1 LEU 34 H -0.48 -0.01 0.17 -0.55 8.37 7.50 3ipmN1 LEU 34 HA -0.29 0.32 1.05 -0.75 4.35 4.67 3ipmN1 LEU 34 HB2 -0.11 0.03 -0.08 -0.04 1.64 1.43 3ipmN1 LEU 34 HB3 -0.11 -0.07 0.11 -0.04 1.64 1.53 3ipmN1 LEU 34 HG 0.10 -0.03 -0.40 -0.04 1.64 1.27 3ipmN1 LEU 34 HD13 0.00 0.02 -0.15 -0.04 0.93 0.77 3ipmN1 LEU 34 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.62 3ipmN1 PHE 35 H -0.07 0.60 0.29 -0.55 8.34 8.61 3ipmN1 PHE 35 HA 0.03 0.21 1.02 -0.75 4.62 5.12 3ipmN1 PHE 35 HB2 0.02 -0.01 -0.14 -0.04 3.15 2.97 3ipmN1 PHE 35 HB3 -0.01 0.06 -0.03 -0.04 3.06 3.03 3ipmN1 PHE 35 HD2 0.03 0.05 -0.14 -0.04 7.28 7.17 3ipmN1 PHE 35 HE2 0.03 -0.02 -0.18 -0.04 7.38 7.17 3ipmN1 PHE 35 HZ 0.03 0.13 -0.29 -0.04 7.32 7.16 3ipmN1 GLN 36 H -0.07 0.20 0.13 -0.55 8.47 8.18 3ipmN1 GLN 36 HA -0.22 0.13 0.85 -0.75 4.36 4.37 3ipmN1 GLN 36 HB2 -2.07 -0.03 0.06 -0.04 2.15 0.07 3ipmN1 GLN 36 HB3 -0.48 -0.00 0.17 -0.04 2.02 1.66 3ipmN1 GLN 36 HG2 -0.26 -0.15 -0.25 -0.04 2.40 1.69 3ipmN1 GLN 36 HG3 -0.57 0.11 0.05 -0.04 2.39 1.94 3ipmN1 GLN 36 HE21 -0.11 0.08 -0.03 -0.04 6.97 6.87 3ipmN1 GLN 36 HE22 -0.82 -0.09 -0.07 -0.04 7.69 6.67 3ipmN1 ILE 37 H 0.06 0.29 0.10 -0.55 8.25 8.15 3ipmN1 ILE 37 HA -0.00 0.20 0.80 -0.75 4.18 4.42 3ipmN1 ILE 37 HB 0.04 -0.04 0.01 -0.04 1.89 1.85 3ipmN1 ILE 37 HG12 0.09 0.01 -0.39 -0.04 1.49 1.16 3ipmN1 ILE 37 HG13 0.05 -0.01 -0.49 -0.04 1.21 0.72 3ipmN1 ILE 37 HG23 0.11 0.01 -0.25 -0.04 0.93 0.75 3ipmN1 ILE 37 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 3ipmN1 ASP 38 H -0.02 0.40 -0.01 -0.55 8.40 8.22 3ipmN1 ASP 38 HA -0.03 0.12 0.33 -0.75 4.63 4.29 3ipmN1 ASP 38 HB2 0.04 0.28 -0.12 -0.04 2.71 2.86 3ipmN1 ASP 38 HB3 0.06 -0.08 -0.20 -0.04 2.70 2.43 3ipmN1 THR 39 H -0.08 0.20 0.09 -0.55 8.28 7.94 3ipmN1 THR 39 HA -0.19 0.10 0.38 -0.75 4.39 3.92 3ipmN1 THR 39 HB -0.36 -0.06 0.06 -0.04 4.32 3.92 3ipmN1 THR 39 HG23 -0.87 0.03 -0.04 -0.04 1.22 0.30 3ipmN1 TYR 40 H 0.04 0.03 -0.40 -0.55 8.29 7.41 3ipmN1 TYR 40 HA 0.11 0.10 0.91 -0.75 4.56 4.94 3ipmN1 TYR 40 HB2 0.07 -0.01 0.10 -0.04 3.06 3.19 3ipmN1 TYR 40 HB3 0.07 -0.05 0.25 -0.04 2.98 3.22 3ipmN1 TYR 40 HD2 0.06 -0.10 0.03 -0.04 7.15 7.10 3ipmN1 TYR 40 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 3ipmN1 THR 41 H 0.17 0.80 0.06 -0.55 8.28 8.76 3ipmN1 THR 41 HA 0.18 0.22 0.88 -0.75 4.39 4.92 3ipmN1 THR 41 HB 0.10 -0.10 -0.16 -0.04 4.32 4.12 3ipmN1 THR 41 HG23 0.11 0.04 -0.11 -0.04 1.22 1.21 3ipmN1 GLY 42 H 0.17 0.82 0.41 -0.55 8.43 9.28 3ipmN1 GLY 42 HA2 0.25 0.02 1.12 -0.51 4.01 4.90 3ipmN1 GLY 42 HA3 0.32 0.01 0.36 -0.51 4.01 4.19 3ipmN1 MET 43 H 0.18 0.47 0.35 -0.55 8.47 8.91 3ipmN1 MET 43 HA 0.10 0.49 0.86 -0.75 4.52 5.21 3ipmN1 MET 43 HB2 0.12 0.04 -0.28 -0.04 2.15 1.99 3ipmN1 MET 43 HB3 0.18 -0.07 -0.05 -0.04 2.03 2.05 3ipmN1 MET 43 HG2 0.12 -0.06 -0.24 -0.04 2.63 2.41 3ipmN1 MET 43 HG3 0.09 0.09 -0.08 -0.04 2.56 2.61 3ipmN1 MET 43 HE3 0.14 -0.02 -0.17 -0.04 2.10 2.01 3ipmN1 THR 44 H 0.06 0.31 0.31 -0.55 8.28 8.42 3ipmN1 THR 44 HA -0.04 0.36 1.31 -0.75 4.39 5.26 3ipmN1 THR 44 HB -0.02 0.16 0.06 -0.04 4.32 4.48 3ipmN1 THR 44 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 3ipmN1 ILE 45 H 0.04 0.25 0.15 -0.55 8.25 8.13 3ipmN1 ILE 45 HA 0.09 0.00 0.41 -0.75 4.18 3.93 3ipmN1 ILE 45 HB 0.13 -0.09 -0.00 -0.04 1.89 1.89 3ipmN1 ILE 45 HG12 0.33 -0.00 -0.06 -0.04 1.49 1.72 3ipmN1 ILE 45 HG13 0.05 0.12 0.13 -0.04 1.21 1.48 3ipmN1 ILE 45 HG23 0.26 -0.00 -0.13 -0.04 0.93 1.01 3ipmN1 ILE 45 HD13 0.06 0.01 -0.21 -0.04 0.88 0.70 3ipmN1 ALA 46 H 0.07 -0.04 -0.02 -0.55 8.40 7.86 3ipmN1 ALA 46 HA 0.05 0.00 0.40 -0.75 4.34 4.04 3ipmN1 ALA 46 HB3 0.03 0.14 -0.01 -0.04 1.41 1.53 3ipmN1 GLY 47 H 0.05 0.25 0.08 -0.55 8.43 8.26 3ipmN1 GLY 47 HA2 0.04 0.01 0.37 -0.51 4.01 3.93 3ipmN1 GLY 47 HA3 0.05 0.26 0.99 -0.51 4.01 4.80 3ipmN1 LEU 48 H 0.05 0.75 0.23 -0.55 8.37 8.85 3ipmN1 LEU 48 HA 0.04 0.12 0.76 -0.75 4.35 4.52 3ipmN1 LEU 48 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 3ipmN1 LEU 48 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 3ipmN1 LEU 48 HG 0.02 -0.27 -0.32 -0.04 1.64 1.03 3ipmN1 LEU 48 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 3ipmN1 LEU 48 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 3ipmN1 VAL 49 H 0.05 0.23 0.19 -0.55 8.24 8.17 3ipmN1 VAL 49 HA 0.08 0.07 0.25 -0.75 4.13 3.78 3ipmN1 VAL 49 HB 0.05 -0.17 0.20 -0.04 2.12 2.16 3ipmN1 VAL 49 HG13 0.09 0.02 -0.07 -0.04 0.97 0.97 3ipmN1 VAL 49 HG23 0.06 0.03 0.15 -0.04 0.95 1.16 3ipmN1 GLY 50 H 0.04 0.13 -0.00 -0.55 8.43 8.04 3ipmN1 GLY 50 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 3ipmN1 GLY 50 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 3ipmN1 ASP 51 H 0.00 0.07 -0.15 -0.55 8.40 7.77 3ipmN1 ASP 51 HA -0.00 0.06 0.30 -0.75 4.63 4.23 3ipmN1 ASP 51 HB2 0.07 0.02 -0.04 -0.04 2.71 2.71 3ipmN1 ASP 51 HB3 0.19 0.03 -0.07 -0.04 2.70 2.80 3ipmN1 ALA 52 H 0.09 0.49 -0.20 -0.55 8.40 8.23 3ipmN1 ALA 52 HA 0.11 -0.07 0.27 -0.75 4.34 3.90 3ipmN1 ALA 52 HB3 0.11 0.02 0.02 -0.04 1.41 1.51 3ipmN1 GLN 53 H 0.08 0.59 -0.02 -0.55 8.47 8.56 3ipmN1 GLN 53 HA -0.01 -0.05 0.37 -0.75 4.36 3.91 3ipmN1 GLN 53 HB2 0.02 0.04 0.04 -0.04 2.15 2.20 3ipmN1 GLN 53 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.93 3ipmN1 GLN 53 HG2 0.09 -0.07 0.03 -0.04 2.40 2.40 3ipmN1 GLN 53 HG3 0.06 0.30 -0.10 -0.04 2.39 2.61 3ipmN1 GLN 53 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.97 3ipmN1 GLN 53 HE22 0.11 0.02 -0.02 -0.04 7.69 7.76 3ipmN1 VAL 54 H 0.05 0.58 -0.04 -0.55 8.24 8.28 3ipmN1 VAL 54 HA 0.09 -0.03 0.35 -0.75 4.13 3.79 3ipmN1 VAL 54 HB 0.07 0.14 0.06 -0.04 2.12 2.35 3ipmN1 VAL 54 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.92 3ipmN1 VAL 54 HG23 0.03 0.06 -0.05 -0.04 0.95 0.94 3ipmN1 LEU 55 H 0.10 0.58 -0.32 -0.55 8.37 8.18 3ipmN1 LEU 55 HA 0.06 0.03 0.38 -0.75 4.35 4.06 3ipmN1 LEU 55 HB2 0.07 0.27 0.17 -0.04 1.64 2.11 3ipmN1 LEU 55 HB3 0.02 -0.08 -0.10 -0.04 1.64 1.44 3ipmN1 LEU 55 HG 0.21 0.07 -0.12 -0.04 1.64 1.75 3ipmN1 LEU 55 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 3ipmN1 LEU 55 HD23 -0.38 0.00 -0.10 -0.04 0.89 0.37 3ipmN1 VAL 56 H 0.05 0.57 0.04 -0.55 8.24 8.35 3ipmN1 VAL 56 HA 0.04 -0.05 0.27 -0.75 4.13 3.64 3ipmN1 VAL 56 HB -0.17 0.17 0.15 -0.04 2.12 2.23 3ipmN1 VAL 56 HG13 -0.34 -0.02 -0.17 -0.04 0.97 0.40 3ipmN1 VAL 56 HG23 0.08 0.05 -0.06 -0.04 0.95 0.98 3ipmN1 ARG 57 H -0.00 0.60 -0.23 -0.55 8.46 8.27 3ipmN1 ARG 57 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 3ipmN1 ARG 57 HB2 0.06 0.13 0.11 -0.04 1.90 2.16 3ipmN1 ARG 57 HB3 -0.01 -0.03 -0.03 -0.04 1.80 1.69 3ipmN1 ARG 57 HG2 -0.07 -0.05 -0.02 -0.04 1.67 1.49 3ipmN1 ARG 57 HG3 -0.06 0.09 -0.02 -0.04 1.67 1.64 3ipmN1 ARG 57 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 3ipmN1 ARG 57 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3ipmN1 TYR 58 H 0.25 0.73 0.02 -0.55 8.29 8.74 3ipmN1 TYR 58 HA -0.00 -0.04 0.37 -0.75 4.56 4.13 3ipmN1 TYR 58 HB2 0.02 0.16 0.26 -0.04 3.06 3.46 3ipmN1 TYR 58 HB3 -0.00 -0.06 -0.05 -0.04 2.98 2.83 3ipmN1 TYR 58 HD2 0.02 0.06 0.03 -0.04 7.15 7.21 3ipmN1 TYR 58 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.80 3ipmN1 MET 59 H 0.09 0.59 -0.60 -0.55 8.47 8.00 3ipmN1 MET 59 HA 0.04 0.01 0.54 -0.75 4.52 4.36 3ipmN1 MET 59 HB2 0.04 0.18 0.16 -0.04 2.15 2.50 3ipmN1 MET 59 HB3 0.03 -0.07 -0.04 -0.04 2.03 1.91 3ipmN1 MET 59 HG2 0.04 0.06 -0.16 -0.04 2.63 2.53 3ipmN1 MET 59 HG3 0.03 -0.07 -0.14 -0.04 2.56 2.34 3ipmN1 MET 59 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.93 3ipmN1 LYS 60 H 0.00 0.71 0.25 -0.55 8.42 8.83 3ipmN1 LYS 60 HA -0.01 0.10 0.42 -0.75 4.32 4.09 3ipmN1 LYS 60 HB2 -0.04 0.03 0.10 -0.04 1.87 1.91 3ipmN1 LYS 60 HB3 -0.04 -0.04 -0.00 -0.04 1.79 1.67 3ipmN1 LYS 60 HG2 -0.02 -0.02 0.10 -0.04 1.46 1.47 3ipmN1 LYS 60 HG3 -0.04 0.12 0.03 -0.04 1.46 1.53 3ipmN1 LYS 60 HD2 -0.11 -0.08 -0.10 -0.04 1.69 1.36 3ipmN1 LYS 60 HD3 -0.11 -0.03 -0.10 -0.04 1.68 1.40 3ipmN1 LYS 60 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 3ipmN1 LYS 60 HE3 -0.06 0.17 0.04 -0.04 2.99 3.10 3ipmN1 ALA 61 H -0.02 0.49 -0.58 -0.55 8.40 7.74 3ipmN1 ALA 61 HA -0.03 -0.01 0.47 -0.75 4.34 4.02 3ipmN1 ALA 61 HB3 -0.07 0.02 0.03 -0.04 1.41 1.34 3ipmN1 GLU 62 H -0.01 0.49 0.06 -0.55 8.60 8.59 3ipmN1 GLU 62 HA -0.00 -0.00 0.47 -0.75 4.29 4.00 3ipmN1 GLU 62 HB2 -0.00 0.18 0.23 -0.04 2.09 2.46 3ipmN1 GLU 62 HB3 0.01 -0.01 0.14 -0.04 1.99 2.08 3ipmN1 GLU 62 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.16 3ipmN1 GLU 62 HG3 0.00 -0.06 0.10 -0.04 2.34 2.34 3ipmN1 LEU 63 H 0.02 0.54 -0.10 -0.55 8.37 8.28 3ipmN1 LEU 63 HA 0.07 -0.02 0.40 -0.75 4.35 4.05 3ipmN1 LEU 63 HB2 0.02 0.20 0.09 -0.04 1.64 1.92 3ipmN1 LEU 63 HB3 0.05 -0.13 -0.01 -0.04 1.64 1.51 3ipmN1 LEU 63 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 3ipmN1 LEU 63 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.80 3ipmN1 LEU 63 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 3ipmN1 GLU 64 H 0.01 0.48 -0.21 -0.55 8.60 8.34 3ipmN1 GLU 64 HA 0.01 -0.07 0.38 -0.75 4.29 3.84 3ipmN1 GLU 64 HB2 -0.01 0.12 0.18 -0.04 2.09 2.33 3ipmN1 GLU 64 HB3 -0.01 0.16 0.19 -0.04 1.99 2.29 3ipmN1 GLU 64 HG2 -0.02 -0.02 -0.16 -0.04 2.34 2.11 3ipmN1 GLU 64 HG3 -0.02 -0.08 0.02 -0.04 2.34 2.22 3ipmN1 LEU 65 H 0.02 0.57 -0.15 -0.55 8.37 8.26 3ipmN1 LEU 65 HA 0.00 -0.01 0.34 -0.75 4.35 3.93 3ipmN1 LEU 65 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 3ipmN1 LEU 65 HB3 0.04 0.11 0.21 -0.04 1.64 1.96 3ipmN1 LEU 65 HG 0.04 -0.01 -0.30 -0.04 1.64 1.34 3ipmN1 LEU 65 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3ipmN1 LEU 65 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3ipmN1 TYR 66 H 0.15 0.52 -0.09 -0.55 8.29 8.32 3ipmN1 TYR 66 HA -0.01 -0.01 0.37 -0.75 4.56 4.16 3ipmN1 TYR 66 HB2 -0.01 0.01 0.13 -0.04 3.06 3.15 3ipmN1 TYR 66 HB3 -0.00 0.11 0.21 -0.04 2.98 3.25 3ipmN1 TYR 66 HD2 0.00 -0.06 -0.03 -0.04 7.15 7.03 3ipmN1 TYR 66 HE2 0.01 0.06 -0.25 -0.04 6.85 6.63 3ipmN1 ARG 67 H 0.10 0.63 -0.02 -0.55 8.46 8.62 3ipmN1 ARG 67 HA -0.21 -0.00 0.21 -0.75 4.34 3.58 3ipmN1 ARG 67 HB2 0.04 -0.02 0.05 -0.04 1.90 1.92 3ipmN1 ARG 67 HB3 -0.01 0.12 0.12 -0.04 1.80 1.99 3ipmN1 ARG 67 HG2 -0.04 -0.07 -0.20 -0.04 1.67 1.32 3ipmN1 ARG 67 HG3 -0.02 -0.14 -0.06 -0.04 1.67 1.40 3ipmN1 ARG 67 HD2 -0.05 0.19 -0.60 -0.04 3.22 2.71 3ipmN1 ARG 67 HD3 -0.05 -0.02 -0.22 -0.04 3.22 2.89 3ipmN1 LEU 68 H -0.03 0.82 -0.16 -0.55 8.37 8.45 3ipmN1 LEU 68 HA -0.05 -0.04 0.43 -0.75 4.35 3.94 3ipmN1 LEU 68 HB2 -0.02 0.20 0.19 -0.04 1.64 1.96 3ipmN1 LEU 68 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.49 3ipmN1 LEU 68 HG -0.02 -0.05 -0.02 -0.04 1.64 1.50 3ipmN1 LEU 68 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.88 3ipmN1 LEU 68 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.84 3ipmN1 GLN 69 H -0.06 0.56 0.04 -0.55 8.47 8.46 3ipmN1 GLN 69 HA -0.05 0.13 0.88 -0.75 4.36 4.57 3ipmN1 GLN 69 HB2 -0.02 -0.06 0.04 -0.04 2.15 2.07 3ipmN1 GLN 69 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.96 3ipmN1 GLN 69 HG2 -0.01 0.50 0.19 -0.04 2.40 3.03 3ipmN1 GLN 69 HG3 -0.03 0.01 0.12 -0.04 2.39 2.45 3ipmN1 GLN 69 HE21 0.05 -0.05 -0.06 -0.04 6.97 6.86 3ipmN1 GLN 69 HE22 0.10 -0.01 -0.07 -0.04 7.69 7.66 3ipmN1 ARG 70 H -0.23 0.85 0.13 -0.55 8.46 8.65 3ipmN1 ARG 70 HA -0.13 0.14 0.80 -0.75 4.34 4.41 3ipmN1 ARG 70 HB2 -0.98 0.05 -0.07 -0.04 1.90 0.86 3ipmN1 ARG 70 HB3 -0.37 -0.05 0.08 -0.04 1.80 1.41 3ipmN1 ARG 70 HG2 -0.13 0.00 -0.04 -0.04 1.67 1.46 3ipmN1 ARG 70 HG3 -0.14 -0.08 -0.01 -0.04 1.67 1.40 3ipmN1 ARG 70 HD2 0.05 -0.04 0.00 -0.04 3.22 3.18 3ipmN1 ARG 70 HD3 -0.05 0.09 -0.02 -0.04 3.22 3.20 3ipmN1 ARG 71 H -0.15 0.41 -0.18 -0.55 8.46 7.98 3ipmN1 ARG 71 HA -0.08 0.10 0.32 -0.75 4.34 3.93 3ipmN1 ARG 71 HB2 -0.06 0.15 -0.19 -0.04 1.90 1.76 3ipmN1 ARG 71 HB3 -0.04 -0.09 0.20 -0.04 1.80 1.83 3ipmN1 ARG 71 HG2 -0.04 -0.01 0.00 -0.04 1.67 1.58 3ipmN1 ARG 71 HG3 -0.06 0.07 -0.31 -0.04 1.67 1.34 3ipmN1 ARG 71 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.06 3ipmN1 ARG 71 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.07 3ipmN1 VAL 72 H -0.23 0.18 -0.36 -0.55 8.24 7.29 3ipmN1 VAL 72 HA 0.01 0.04 0.62 -0.75 4.13 4.05 3ipmN1 VAL 72 HB 0.04 -0.03 0.02 -0.04 2.12 2.11 3ipmN1 VAL 72 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 3ipmN1 VAL 72 HG23 -0.08 0.04 -0.12 -0.04 0.95 0.75 3ipmN1 ASN 73 H 0.11 0.10 0.07 -0.55 8.53 8.27 3ipmN1 ASN 73 HA 0.12 0.02 0.34 -0.75 4.76 4.49 3ipmN1 ASN 73 HB2 0.24 0.04 -0.01 -0.04 2.88 3.11 3ipmN1 ASN 73 HB3 0.20 -0.00 -0.02 -0.04 2.79 2.92 3ipmN1 ASN 73 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.97 3ipmN1 ASN 73 HD22 0.17 0.01 0.07 -0.04 7.74 7.94 3ipmN1 MET 74 H 0.20 0.06 0.08 -0.55 8.47 8.26 3ipmN1 MET 74 HA 0.27 0.28 0.79 -0.75 4.52 5.11 3ipmN1 MET 74 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 3ipmN1 MET 74 HB3 0.04 -0.07 0.02 -0.04 2.03 1.99 3ipmN1 MET 74 HG2 -0.10 0.05 -0.32 -0.04 2.63 2.22 3ipmN1 MET 74 HG3 -0.34 0.04 -0.02 -0.04 2.56 2.19 3ipmN1 MET 74 HE3 -0.47 0.01 -0.07 -0.04 2.10 1.53 3ipmN1 PRO 75 HA 0.07 0.02 0.34 -0.51 4.44 4.37 3ipmN1 PRO 75 HB2 -0.04 -0.20 0.10 -0.04 2.28 2.10 3ipmN1 PRO 75 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3ipmN1 PRO 75 HG2 0.01 0.09 0.07 -0.04 2.03 2.16 3ipmN1 PRO 75 HG3 0.06 0.11 0.06 -0.04 2.03 2.21 3ipmN1 PRO 75 HD2 -0.05 0.08 0.16 -0.04 3.68 3.82 3ipmN1 PRO 75 HD3 0.12 0.37 0.21 -0.04 3.65 4.31 3ipmN1 ILE 76 H 0.12 0.14 0.09 -0.55 8.25 8.04 3ipmN1 ILE 76 HA 0.03 0.15 0.24 -0.75 4.18 3.85 3ipmN1 ILE 76 HB 0.32 -0.05 0.02 -0.04 1.89 2.14 3ipmN1 ILE 76 HG12 0.19 -0.02 -0.23 -0.04 1.49 1.39 3ipmN1 ILE 76 HG13 0.24 0.17 -0.41 -0.04 1.21 1.16 3ipmN1 ILE 76 HG23 0.27 0.01 -0.27 -0.04 0.93 0.90 3ipmN1 ILE 76 HD13 0.14 0.05 -0.24 -0.04 0.88 0.79 3ipmN1 GLU 77 H -0.12 0.04 -0.36 -0.55 8.60 7.61 3ipmN1 GLU 77 HA -0.94 0.15 0.51 -0.75 4.29 3.25 3ipmN1 GLU 77 HB2 -0.13 0.02 0.02 -0.04 2.09 1.96 3ipmN1 GLU 77 HB3 -0.12 -0.01 0.02 -0.04 1.99 1.84 3ipmN1 GLU 77 HG2 -0.16 -0.01 -0.16 -0.04 2.34 1.96 3ipmN1 GLU 77 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 3ipmN1 ALA 78 H -0.13 0.10 -0.16 -0.55 8.40 7.66 3ipmN1 ALA 78 HA -0.14 0.06 0.34 -0.75 4.34 3.84 3ipmN1 ALA 78 HB3 -0.12 0.05 0.03 -0.04 1.41 1.34 3ipmN1 VAL 79 H -0.16 0.35 -0.63 -0.55 8.24 7.26 3ipmN1 VAL 79 HA -0.10 0.07 0.35 -0.75 4.13 3.69 3ipmN1 VAL 79 HB -0.10 0.14 -0.06 -0.04 2.12 2.07 3ipmN1 VAL 79 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.67 3ipmN1 VAL 79 HG23 -0.02 0.09 -0.23 -0.04 0.95 0.75 3ipmN1 ALA 80 H -0.37 0.34 -0.23 -0.55 8.40 7.59 3ipmN1 ALA 80 HA -0.16 0.03 0.39 -0.75 4.34 3.85 3ipmN1 ALA 80 HB3 -0.67 0.02 0.03 -0.04 1.41 0.75 3ipmN1 THR 81 H -0.25 0.61 -0.15 -0.55 8.28 7.94 3ipmN1 THR 81 HA -0.10 0.05 0.43 -0.75 4.39 4.01 3ipmN1 THR 81 HB -0.13 0.03 0.11 -0.04 4.32 4.28 3ipmN1 THR 81 HG23 -0.07 0.00 -0.12 -0.04 1.22 0.99 3ipmN1 LEU 82 H -0.12 0.58 -0.24 -0.55 8.37 8.05 3ipmN1 LEU 82 HA -0.07 0.01 0.34 -0.75 4.35 3.88 3ipmN1 LEU 82 HB2 -0.09 0.04 0.10 -0.04 1.64 1.65 3ipmN1 LEU 82 HB3 -0.08 0.10 0.15 -0.04 1.64 1.76 3ipmN1 LEU 82 HG -0.04 0.00 -0.24 -0.04 1.64 1.32 3ipmN1 LEU 82 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 3ipmN1 LEU 82 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 3ipmN1 LEU 83 H -0.08 0.50 -0.25 -0.55 8.37 7.99 3ipmN1 LEU 83 HA -0.08 -0.01 0.27 -0.75 4.35 3.78 3ipmN1 LEU 83 HB2 -0.06 0.17 0.09 -0.04 1.64 1.81 3ipmN1 LEU 83 HB3 -0.06 0.04 -0.07 -0.04 1.64 1.51 3ipmN1 LEU 83 HG -0.04 -0.00 -0.09 -0.04 1.64 1.47 3ipmN1 LEU 83 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3ipmN1 LEU 83 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.60 3ipmN1 SER 84 H -0.08 0.63 -0.30 -0.55 8.46 8.17 3ipmN1 SER 84 HA -0.05 -0.11 0.38 -0.75 4.49 3.96 3ipmN1 SER 84 HB2 -0.04 -0.12 0.19 -0.04 3.95 3.94 3ipmN1 SER 84 HB3 -0.06 0.12 0.35 -0.04 3.93 4.30 3ipmN1 ASN 85 H -0.06 0.65 -0.01 -0.55 8.53 8.56 3ipmN1 ASN 85 HA -0.05 -0.04 0.36 -0.75 4.76 4.27 3ipmN1 ASN 85 HB2 -0.05 0.14 0.16 -0.04 2.88 3.09 3ipmN1 ASN 85 HB3 -0.04 -0.06 -0.00 -0.04 2.79 2.65 3ipmN1 ASN 85 HD21 -0.05 -0.10 -0.07 -0.04 7.03 6.77 3ipmN1 ASN 85 HD22 -0.05 -0.01 -0.10 -0.04 7.74 7.54 3ipmN1 MET 86 H -0.07 0.58 -0.13 -0.55 8.47 8.30 3ipmN1 MET 86 HA -0.06 -0.03 0.34 -0.75 4.52 4.02 3ipmN1 MET 86 HB2 -0.12 0.08 0.08 -0.04 2.15 2.15 3ipmN1 MET 86 HB3 -0.15 -0.05 -0.07 -0.04 2.03 1.72 3ipmN1 MET 86 HG2 -0.01 -0.04 -0.01 -0.04 2.63 2.52 3ipmN1 MET 86 HG3 -0.04 0.15 -0.00 -0.04 2.56 2.62 3ipmN1 MET 86 HE3 0.12 -0.00 -0.06 -0.04 2.10 2.12 3ipmN1 LEU 87 H -0.13 0.64 -0.21 -0.55 8.37 8.13 3ipmN1 LEU 87 HA -0.25 -0.01 0.36 -0.75 4.35 3.70 3ipmN1 LEU 87 HB2 -0.10 0.16 0.06 -0.04 1.64 1.72 3ipmN1 LEU 87 HB3 -0.08 -0.00 -0.35 -0.04 1.64 1.16 3ipmN1 LEU 87 HG -0.30 -0.02 -0.09 -0.04 1.64 1.19 3ipmN1 LEU 87 HD13 -0.09 0.03 -0.21 -0.04 0.93 0.61 3ipmN1 LEU 87 HD23 -0.37 -0.02 -0.03 -0.04 0.89 0.43 3ipmN1 ASN 88 H -0.06 0.44 -0.07 -0.55 8.53 8.29 3ipmN1 ASN 88 HA -0.05 0.13 0.63 -0.75 4.76 4.71 3ipmN1 ASN 88 HB2 -0.04 0.13 0.26 -0.04 2.88 3.18 3ipmN1 ASN 88 HB3 -0.05 -0.01 0.12 -0.04 2.79 2.81 3ipmN1 ASN 88 HD21 -0.05 -0.09 0.01 -0.04 7.03 6.85 3ipmN1 ASN 88 HD22 -0.04 0.05 0.01 -0.04 7.74 7.73 3ipmN1 GLN 89 H -0.05 0.70 -0.04 -0.55 8.47 8.53 3ipmN1 GLN 89 HA -0.05 -0.04 0.35 -0.75 4.36 3.86 3ipmN1 GLN 89 HB2 -0.02 0.18 0.06 -0.04 2.15 2.33 3ipmN1 GLN 89 HB3 -0.02 -0.08 0.07 -0.04 2.02 1.96 3ipmN1 GLN 89 HG2 -0.03 -0.09 0.05 -0.04 2.40 2.29 3ipmN1 GLN 89 HG3 -0.04 0.31 0.03 -0.04 2.39 2.65 3ipmN1 GLN 89 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 3ipmN1 GLN 89 HE22 -0.03 -0.04 -0.20 -0.04 7.69 7.38 3ipmN1 VAL 90 H -0.02 0.23 -1.21 -0.55 8.24 6.69 3ipmN1 VAL 90 HA -0.01 0.04 0.61 -0.75 4.13 4.01 3ipmN1 VAL 90 HB 0.07 -0.03 0.10 -0.04 2.12 2.22 3ipmN1 VAL 90 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 3ipmN1 VAL 90 HG23 0.19 0.03 -0.07 -0.04 0.95 1.07 3ipmN1 LYS 91 H -0.10 0.49 0.08 -0.55 8.42 8.34 3ipmN1 LYS 91 HA 0.04 0.27 0.57 -0.75 4.32 4.44 3ipmN1 LYS 91 HB2 0.00 -0.10 0.18 -0.04 1.87 1.90 3ipmN1 LYS 91 HB3 -0.06 0.12 0.31 -0.04 1.79 2.12 3ipmN1 LYS 91 HG2 -0.31 0.15 0.15 -0.04 1.46 1.41 3ipmN1 LYS 91 HG3 -0.53 -0.06 -0.11 -0.04 1.46 0.72 3ipmN1 LYS 91 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 3ipmN1 LYS 91 HD3 -0.11 0.03 0.08 -0.04 1.68 1.64 3ipmN1 LYS 91 HE2 -0.67 -0.03 -0.02 -0.04 2.99 2.23 3ipmN1 LYS 91 HE3 -0.11 -0.05 -0.00 -0.04 2.99 2.79 3ipmN1 TYR 92 H 0.02 0.05 -0.32 -0.55 8.29 7.49 3ipmN1 TYR 92 HA 0.01 0.13 0.65 -0.75 4.56 4.60 3ipmN1 TYR 92 HB2 0.01 -0.00 0.03 -0.04 3.06 3.05 3ipmN1 TYR 92 HB3 0.01 0.00 0.05 -0.04 2.98 2.99 3ipmN1 TYR 92 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 3ipmN1 TYR 92 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.78 3ipmN1 MET 93 H 0.10 0.17 -0.46 -0.55 8.47 7.74 3ipmN1 MET 93 HA 0.04 0.09 0.69 -0.75 4.52 4.58 3ipmN1 MET 93 HB2 0.04 0.01 0.16 -0.04 2.15 2.32 3ipmN1 MET 93 HB3 0.00 -0.02 0.17 -0.04 2.03 2.14 3ipmN1 MET 93 HG2 0.09 -0.11 -0.28 -0.04 2.63 2.29 3ipmN1 MET 93 HG3 0.03 -0.02 -0.02 -0.04 2.56 2.51 3ipmN1 MET 93 HE3 0.05 -0.03 -0.09 -0.04 2.10 1.98 3ipmN1 PRO 94 HA 0.24 0.26 0.44 -0.51 4.44 4.87 3ipmN1 PRO 94 HB2 0.11 -0.15 0.10 -0.04 2.28 2.30 3ipmN1 PRO 94 HB3 0.10 0.23 0.15 -0.04 2.02 2.46 3ipmN1 PRO 94 HG2 0.05 -0.11 -0.20 -0.04 2.03 1.73 3ipmN1 PRO 94 HG3 0.07 0.02 -0.05 -0.04 2.03 2.03 3ipmN1 PRO 94 HD2 0.05 0.09 -0.22 -0.04 3.68 3.56 3ipmN1 PRO 94 HD3 0.11 0.17 -0.73 -0.04 3.65 3.16 3ipmN1 TYR 95 H 0.29 0.28 0.18 -0.55 8.29 8.48 3ipmN1 TYR 95 HA -0.01 0.13 0.82 -0.75 4.56 4.75 3ipmN1 TYR 95 HB2 -0.01 0.03 0.16 -0.04 3.06 3.20 3ipmN1 TYR 95 HB3 -0.01 -0.12 -0.04 -0.04 2.98 2.77 3ipmN1 TYR 95 HD2 -0.03 -0.10 -0.18 -0.04 7.15 6.79 3ipmN1 TYR 95 HE2 -0.12 0.05 -0.09 -0.04 6.85 6.66 3ipmN1 MET 96 H 0.03 0.18 0.05 -0.55 8.47 8.19 3ipmN1 MET 96 HA 0.06 0.15 0.40 -0.75 4.52 4.38 3ipmN1 MET 96 HB2 0.03 -0.14 0.21 -0.04 2.15 2.22 3ipmN1 MET 96 HB3 0.03 0.04 0.20 -0.04 2.03 2.26 3ipmN1 MET 96 HG2 -0.00 -0.01 0.08 -0.04 2.63 2.66 3ipmN1 MET 96 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 3ipmN1 MET 96 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 3ipmN1 VAL 97 H 0.12 1.31 -0.24 -0.55 8.24 8.88 3ipmN1 VAL 97 HA 0.07 0.10 0.95 -0.75 4.13 4.49 3ipmN1 VAL 97 HB 0.08 -0.13 0.01 -0.04 2.12 2.04 3ipmN1 VAL 97 HG13 0.15 -0.01 -0.31 -0.04 0.97 0.76 3ipmN1 VAL 97 HG23 0.06 0.04 -0.24 -0.04 0.95 0.77 3ipmN1 GLN 98 H 0.06 0.05 0.03 -0.55 8.47 8.06 3ipmN1 GLN 98 HA 0.04 0.10 0.61 -0.75 4.36 4.36 3ipmN1 GLN 98 HB2 0.04 0.05 -0.01 -0.04 2.15 2.18 3ipmN1 GLN 98 HB3 0.04 0.10 0.16 -0.04 2.02 2.28 3ipmN1 GLN 98 HG2 0.04 0.00 -0.15 -0.04 2.40 2.24 3ipmN1 GLN 98 HG3 0.04 0.05 0.05 -0.04 2.39 2.48 3ipmN1 GLN 98 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 3ipmN1 GLN 98 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 3ipmN1 LEU 99 H 0.03 0.26 0.14 -0.55 8.37 8.26 3ipmN1 LEU 99 HA 0.05 0.55 1.16 -0.75 4.35 5.35 3ipmN1 LEU 99 HB2 0.05 -0.00 -0.12 -0.04 1.64 1.52 3ipmN1 LEU 99 HB3 0.07 -0.02 -0.13 -0.04 1.64 1.52 3ipmN1 LEU 99 HG 0.03 -0.14 -0.11 -0.04 1.64 1.38 3ipmN1 LEU 99 HD13 0.00 0.05 -0.08 -0.04 0.93 0.87 3ipmN1 LEU 99 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 3ipmN1 LEU 100 H 0.06 0.21 0.26 -0.55 8.37 8.36 3ipmN1 LEU 100 HA 0.08 0.39 1.01 -0.75 4.35 5.08 3ipmN1 LEU 100 HB2 0.04 -0.11 0.16 -0.04 1.64 1.70 3ipmN1 LEU 100 HB3 0.05 0.01 -0.08 -0.04 1.64 1.58 3ipmN1 LEU 100 HG 0.04 0.03 -0.26 -0.04 1.64 1.41 3ipmN1 LEU 100 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.68 3ipmN1 LEU 100 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 3ipmN1 VAL 101 H 0.14 0.57 0.23 -0.55 8.24 8.63 3ipmN1 VAL 101 HA 0.10 0.32 1.07 -0.75 4.13 4.87 3ipmN1 VAL 101 HB 0.10 -0.07 0.13 -0.04 2.12 2.24 3ipmN1 VAL 101 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 3ipmN1 VAL 101 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3ipmN1 GLY 102 H 0.12 0.38 0.12 -0.55 8.43 8.50 3ipmN1 GLY 102 HA2 0.17 0.24 0.97 -0.51 4.01 4.87 3ipmN1 GLY 102 HA3 0.10 0.05 0.24 -0.51 4.01 3.88 3ipmN1 GLY 103 H 0.14 0.55 0.30 -0.55 8.43 8.87 3ipmN1 GLY 103 HA2 0.12 -0.01 0.28 -0.51 4.01 3.89 3ipmN1 GLY 103 HA3 0.16 0.22 0.59 -0.51 4.01 4.46 3ipmN1 ILE 104 H 0.13 0.47 0.17 -0.55 8.25 8.47 3ipmN1 ILE 104 HA 0.01 0.23 1.02 -0.75 4.18 4.68 3ipmN1 ILE 104 HB -0.05 0.03 -0.14 -0.04 1.89 1.68 3ipmN1 ILE 104 HG12 -0.04 -0.02 -0.34 -0.04 1.49 1.06 3ipmN1 ILE 104 HG13 0.02 -0.12 -0.59 -0.04 1.21 0.48 3ipmN1 ILE 104 HG23 -0.09 -0.01 -0.55 -0.04 0.93 0.24 3ipmN1 ILE 104 HD13 -0.02 -0.04 -0.46 -0.04 0.88 0.31 3ipmN1 ASP 105 H 0.05 0.16 0.16 -0.55 8.40 8.23 3ipmN1 ASP 105 HA 0.02 0.27 0.86 -0.75 4.63 5.03 3ipmN1 ASP 105 HB2 0.09 0.12 -0.01 -0.04 2.71 2.87 3ipmN1 ASP 105 HB3 0.12 -0.01 -0.04 -0.04 2.70 2.74 3ipmN1 THR 106 H 0.07 -0.13 0.28 -0.55 8.28 7.95 3ipmN1 THR 106 HA -0.02 0.26 0.84 -0.75 4.39 4.72 3ipmN1 THR 106 HB 0.02 0.05 0.09 -0.04 4.32 4.44 3ipmN1 THR 106 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 3ipmN1 ALA 107 H -0.06 -0.16 0.29 -0.55 8.40 7.92 3ipmN1 ALA 107 HA -0.12 0.21 0.70 -0.75 4.34 4.38 3ipmN1 ALA 107 HB3 -0.18 0.04 -0.01 -0.04 1.41 1.22 3ipmN1 PRO 108 HA -0.11 0.13 0.64 -0.51 4.44 4.59 3ipmN1 PRO 108 HB2 -0.05 0.12 0.09 -0.04 2.28 2.41 3ipmN1 PRO 108 HB3 -0.06 -0.09 -0.06 -0.04 2.02 1.77 3ipmN1 PRO 108 HG2 -0.09 0.07 0.32 -0.04 2.03 2.30 3ipmN1 PRO 108 HG3 -0.06 0.11 0.31 -0.04 2.03 2.36 3ipmN1 PRO 108 HD2 -0.12 0.13 0.32 -0.04 3.68 3.97 3ipmN1 PRO 108 HD3 -0.09 0.05 0.19 -0.04 3.65 3.75 3ipmN1 HIS 109 H 0.04 0.59 0.46 -0.55 8.41 8.96 3ipmN1 HIS 109 HA 0.00 0.25 0.98 -0.75 4.63 5.10 3ipmN1 HIS 109 HB2 0.21 -0.04 0.02 -0.04 3.26 3.42 3ipmN1 HIS 109 HB3 0.23 -0.02 0.02 -0.04 3.20 3.39 3ipmN1 HIS 109 HD2 0.11 -0.14 0.06 -0.04 6.97 6.95 3ipmN1 HIS 109 HE1 0.05 0.05 -0.07 -0.04 7.75 7.73 3ipmN1 VAL 110 H -0.03 0.24 0.15 -0.55 8.24 8.04 3ipmN1 VAL 110 HA 0.14 0.12 0.62 -0.75 4.13 4.25 3ipmN1 VAL 110 HB -0.02 0.12 -0.08 -0.04 2.12 2.10 3ipmN1 VAL 110 HG13 0.02 0.05 -0.26 -0.04 0.97 0.74 3ipmN1 VAL 110 HG23 0.03 -0.01 -0.42 -0.04 0.95 0.51 3ipmN1 PHE 111 H 0.28 0.50 0.17 -0.55 8.34 8.74 3ipmN1 PHE 111 HA 0.03 0.27 0.97 -0.75 4.62 5.14 3ipmN1 PHE 111 HB2 0.02 0.02 0.10 -0.04 3.15 3.25 3ipmN1 PHE 111 HB3 0.01 0.01 -0.18 -0.04 3.06 2.85 3ipmN1 PHE 111 HD2 0.01 0.04 -0.33 -0.04 7.28 6.96 3ipmN1 PHE 111 HE2 -0.11 -0.02 -0.17 -0.04 7.38 7.04 3ipmN1 PHE 111 HZ -0.15 -0.03 -0.06 -0.04 7.32 7.04 3ipmN1 SER 112 H 0.10 0.56 0.22 -0.55 8.46 8.80 3ipmN1 SER 112 HA 0.08 0.23 0.94 -0.75 4.49 4.99 3ipmN1 SER 112 HB2 0.06 -0.04 -0.04 -0.04 3.95 3.89 3ipmN1 SER 112 HB3 0.05 0.01 0.17 -0.04 3.93 4.13 3ipmN1 ILE 113 H 0.06 0.70 0.26 -0.55 8.25 8.72 3ipmN1 ILE 113 HA 0.05 0.31 0.90 -0.75 4.18 4.68 3ipmN1 ILE 113 HB 0.02 -0.05 -0.05 -0.04 1.89 1.77 3ipmN1 ILE 113 HG12 0.07 -0.02 -0.31 -0.04 1.49 1.19 3ipmN1 ILE 113 HG13 0.09 -0.04 -0.37 -0.04 1.21 0.84 3ipmN1 ILE 113 HG23 -0.01 0.03 -0.33 -0.04 0.93 0.58 3ipmN1 ILE 113 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.71 3ipmN1 ASP 114 H 0.02 0.27 0.13 -0.55 8.40 8.27 3ipmN1 ASP 114 HA 0.02 0.25 0.91 -0.75 4.63 5.06 3ipmN1 ASP 114 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 3ipmN1 ASP 114 HB3 0.02 0.10 0.08 -0.04 2.70 2.85 3ipmN1 ALA 115 H 0.03 0.21 0.22 -0.55 8.40 8.31 3ipmN1 ALA 115 HA 0.03 0.09 0.40 -0.75 4.34 4.11 3ipmN1 ALA 115 HB3 0.05 0.03 0.18 -0.04 1.41 1.63 3ipmN1 ALA 116 H 0.01 -0.12 -0.54 -0.55 8.40 7.21 3ipmN1 ALA 116 HA 0.01 0.22 0.56 -0.75 4.34 4.38 3ipmN1 ALA 116 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 3ipmN1 GLY 117 H -0.01 0.19 -0.11 -0.55 8.43 7.96 3ipmN1 GLY 117 HA2 -0.04 0.09 0.29 -0.51 4.01 3.84 3ipmN1 GLY 117 HA3 -0.04 0.26 0.83 -0.51 4.01 4.56 3ipmN1 GLY 118 H 0.00 -0.05 -0.07 -0.55 8.43 7.76 3ipmN1 GLY 118 HA2 0.01 0.12 0.52 -0.51 4.01 4.15 3ipmN1 GLY 118 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 3ipmN1 SER 119 H 0.03 0.23 0.22 -0.55 8.46 8.40 3ipmN1 SER 119 HA 0.09 0.36 0.93 -0.75 4.49 5.11 3ipmN1 SER 119 HB2 0.16 -0.07 -0.17 -0.04 3.95 3.83 3ipmN1 SER 119 HB3 0.02 0.08 -0.09 -0.04 3.93 3.90 3ipmN1 VAL 120 H 0.11 0.56 0.28 -0.55 8.24 8.64 3ipmN1 VAL 120 HA 0.08 0.17 1.07 -0.75 4.13 4.69 3ipmN1 VAL 120 HB 0.02 -0.00 0.09 -0.04 2.12 2.19 3ipmN1 VAL 120 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.85 3ipmN1 VAL 120 HG23 0.03 -0.01 -0.22 -0.04 0.95 0.72 3ipmN1 GLU 121 H -0.15 0.13 0.17 -0.55 8.60 8.20 3ipmN1 GLU 121 HA -0.67 0.27 0.92 -0.75 4.29 4.06 3ipmN1 GLU 121 HB2 -1.91 -0.08 0.06 -0.04 2.09 0.12 3ipmN1 GLU 121 HB3 -0.39 -0.04 0.14 -0.04 1.99 1.67 3ipmN1 GLU 121 HG2 -0.21 -0.00 -0.18 -0.04 2.34 1.91 3ipmN1 GLU 121 HG3 -0.41 0.18 0.20 -0.04 2.34 2.26 3ipmN1 ASP 122 H -0.19 0.50 0.29 -0.55 8.40 8.44 3ipmN1 ASP 122 HA -0.04 0.11 0.67 -0.75 4.63 4.61 3ipmN1 ASP 122 HB2 -0.00 0.02 -0.29 -0.04 2.71 2.40 3ipmN1 ASP 122 HB3 0.04 0.13 -0.08 -0.04 2.70 2.75 3ipmN1 ILE 123 H 0.03 0.12 0.18 -0.55 8.25 8.03 3ipmN1 ILE 123 HA -0.08 0.11 0.60 -0.75 4.18 4.05 3ipmN1 ILE 123 HB -0.46 -0.03 0.14 -0.04 1.89 1.50 3ipmN1 ILE 123 HG12 -0.04 0.03 0.03 -0.04 1.49 1.46 3ipmN1 ILE 123 HG13 -0.02 -0.07 0.14 -0.04 1.21 1.23 3ipmN1 ILE 123 HG23 -0.21 -0.00 -0.03 -0.04 0.93 0.64 3ipmN1 ILE 123 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 3ipmN1 TYR 124 H 0.35 0.15 0.17 -0.55 8.29 8.41 3ipmN1 TYR 124 HA -0.18 0.47 0.81 -0.75 4.56 4.91 3ipmN1 TYR 124 HB2 -0.28 -0.05 -0.07 -0.04 3.06 2.62 3ipmN1 TYR 124 HB3 -0.45 0.01 -0.05 -0.04 2.98 2.45 3ipmN1 TYR 124 HD2 -0.21 -0.05 0.03 -0.04 7.15 6.88 3ipmN1 TYR 124 HE2 0.03 0.06 -0.10 -0.04 6.85 6.80 3ipmN1 ALA 125 H -0.07 0.19 0.08 -0.55 8.40 8.05 3ipmN1 ALA 125 HA -0.02 0.09 0.50 -0.75 4.34 4.15 3ipmN1 ALA 125 HB3 0.04 0.04 -0.16 -0.04 1.41 1.29 3ipmN1 SER 126 H -0.37 0.22 0.05 -0.55 8.46 7.81 3ipmN1 SER 126 HA -0.15 0.29 1.19 -0.75 4.49 5.06 3ipmN1 SER 126 HB2 -0.65 -0.08 -0.08 -0.04 3.95 3.10 3ipmN1 SER 126 HB3 -0.52 0.00 0.14 -0.04 3.93 3.51 3ipmN1 THR 127 H -0.02 0.28 0.08 -0.55 8.28 8.08 3ipmN1 THR 127 HA 0.05 0.11 0.83 -0.75 4.39 4.63 3ipmN1 THR 127 HB 0.04 0.07 -0.01 -0.04 4.32 4.37 3ipmN1 THR 127 HG23 0.04 -0.01 -0.28 -0.04 1.22 0.93 3ipmN1 GLY 128 H 0.04 0.13 0.11 -0.55 8.43 8.16 3ipmN1 GLY 128 HA2 0.04 0.05 0.33 -0.51 4.01 3.91 3ipmN1 GLY 128 HA3 0.03 0.36 1.04 -0.51 4.01 4.93 3ipmN1 SER 129 H 0.04 0.28 0.01 -0.55 8.46 8.24 3ipmN1 SER 129 HA 0.04 0.08 0.36 -0.75 4.49 4.22 3ipmN1 SER 129 HB2 0.07 -0.01 0.03 -0.04 3.95 4.00 3ipmN1 SER 129 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 3ipmN1 GLY 130 H 0.09 0.09 -0.59 -0.55 8.43 7.47 3ipmN1 GLY 130 HA2 0.40 0.24 0.88 -0.51 4.01 5.02 3ipmN1 GLY 130 HA3 0.22 0.03 0.27 -0.51 4.01 4.02 3ipmN1 SER 131 H 0.06 0.67 -0.26 -0.55 8.46 8.38 3ipmN1 SER 131 HA 0.03 0.00 0.43 -0.75 4.49 4.19 3ipmN1 SER 131 HB2 0.11 0.04 -0.04 -0.04 3.95 4.01 3ipmN1 SER 131 HB3 0.04 -0.05 -0.51 -0.04 3.93 3.37 3ipmN1 PRO 132 HA -0.05 0.10 0.36 -0.51 4.44 4.33 3ipmN1 PRO 132 HB2 -0.77 0.05 -0.09 -0.04 2.28 1.43 3ipmN1 PRO 132 HB3 -0.27 0.06 0.03 -0.04 2.02 1.79 3ipmN1 PRO 132 HG2 -0.21 0.11 0.01 -0.04 2.03 1.89 3ipmN1 PRO 132 HG3 -0.12 0.04 -0.00 -0.04 2.03 1.92 3ipmN1 PRO 132 HD2 -0.16 0.11 -0.19 -0.04 3.68 3.40 3ipmN1 PRO 132 HD3 -0.02 0.14 -0.00 -0.04 3.65 3.72 3ipmN1 PHE 133 H -0.10 0.21 -0.64 -0.55 8.34 7.26 3ipmN1 PHE 133 HA 0.02 0.16 0.53 -0.75 4.62 4.57 3ipmN1 PHE 133 HB2 -0.00 0.13 0.08 -0.04 3.15 3.32 3ipmN1 PHE 133 HB3 0.00 0.03 -0.10 -0.04 3.06 2.96 3ipmN1 PHE 133 HD2 0.01 0.02 0.01 -0.04 7.28 7.27 3ipmN1 PHE 133 HE2 0.01 0.04 -0.03 -0.04 7.38 7.35 3ipmN1 PHE 133 HZ 0.01 0.05 -0.09 -0.04 7.32 7.25 3ipmN1 VAL 134 H 0.12 0.32 -0.05 -0.55 8.24 8.08 3ipmN1 VAL 134 HA 0.01 0.01 0.34 -0.75 4.13 3.74 3ipmN1 VAL 134 HB -0.13 0.10 0.08 -0.04 2.12 2.13 3ipmN1 VAL 134 HG13 -0.17 -0.01 -0.12 -0.04 0.97 0.62 3ipmN1 VAL 134 HG23 0.01 0.06 -0.12 -0.04 0.95 0.86 3ipmN1 TYR 135 H 0.05 0.60 -0.42 -0.55 8.29 7.98 3ipmN1 TYR 135 HA -0.22 -0.02 0.38 -0.75 4.56 3.94 3ipmN1 TYR 135 HB2 -0.13 0.10 0.04 -0.04 3.06 3.04 3ipmN1 TYR 135 HB3 -0.13 0.02 -0.03 -0.04 2.98 2.80 3ipmN1 TYR 135 HD2 -0.24 0.04 -0.09 -0.04 7.15 6.83 3ipmN1 TYR 135 HE2 -0.23 0.14 0.01 -0.04 6.85 6.72 3ipmN1 GLY 136 H 0.07 0.28 -0.82 -0.55 8.43 7.41 3ipmN1 GLY 136 HA2 0.05 0.10 0.59 -0.51 4.01 4.23 3ipmN1 GLY 136 HA3 0.07 0.05 0.29 -0.51 4.01 3.90 3ipmN1 VAL 137 H 0.06 0.51 0.02 -0.55 8.24 8.29 3ipmN1 VAL 137 HA 0.06 0.10 0.29 -0.75 4.13 3.82 3ipmN1 VAL 137 HB 0.03 -0.05 0.10 -0.04 2.12 2.16 3ipmN1 VAL 137 HG13 0.04 -0.00 -0.22 -0.04 0.97 0.75 3ipmN1 VAL 137 HG23 0.06 0.08 0.00 -0.04 0.95 1.06 3ipmN1 LEU 138 H 0.02 0.55 -0.09 -0.55 8.37 8.30 3ipmN1 LEU 138 HA 0.18 -0.06 0.28 -0.75 4.35 4.00 3ipmN1 LEU 138 HB2 -0.17 0.11 0.02 -0.04 1.64 1.57 3ipmN1 LEU 138 HB3 0.33 -0.07 -0.07 -0.04 1.64 1.79 3ipmN1 LEU 138 HG -0.05 0.15 0.04 -0.04 1.64 1.74 3ipmN1 LEU 138 HD13 -0.23 -0.03 -0.16 -0.04 0.93 0.47 3ipmN1 LEU 138 HD23 0.17 -0.03 -0.10 -0.04 0.89 0.89 3ipmN1 GLU 139 H 0.09 0.34 -0.67 -0.55 8.60 7.82 3ipmN1 GLU 139 HA 0.23 0.01 0.52 -0.75 4.29 4.30 3ipmN1 GLU 139 HB2 0.08 0.24 0.11 -0.04 2.09 2.48 3ipmN1 GLU 139 HB3 0.08 -0.04 0.19 -0.04 1.99 2.18 3ipmN1 GLU 139 HG2 0.12 -0.07 0.01 -0.04 2.34 2.36 3ipmN1 GLU 139 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 3ipmN1 SER 140 H 0.12 0.09 -0.71 -0.55 8.46 7.42 3ipmN1 SER 140 HA 0.07 0.05 0.51 -0.75 4.49 4.36 3ipmN1 SER 140 HB2 0.05 0.05 -0.18 -0.04 3.95 3.84 3ipmN1 SER 140 HB3 0.06 0.12 0.00 -0.04 3.93 4.07 3ipmN1 GLN 141 H 0.13 -0.00 0.09 -0.55 8.47 8.14 3ipmN1 GLN 141 HA 0.05 0.11 0.52 -0.75 4.36 4.28 3ipmN1 GLN 141 HB2 0.09 -0.02 -0.25 -0.04 2.15 1.92 3ipmN1 GLN 141 HB3 0.06 -0.09 0.01 -0.04 2.02 1.95 3ipmN1 GLN 141 HG2 0.04 0.05 0.14 -0.04 2.40 2.59 3ipmN1 GLN 141 HG3 0.05 0.10 -0.51 -0.04 2.39 1.98 3ipmN1 GLN 141 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.86 3ipmN1 GLN 141 HE22 0.04 0.06 -0.09 -0.04 7.69 7.66 3ipmN1 TYR 142 H 0.23 0.31 0.26 -0.55 8.29 8.55 3ipmN1 TYR 142 HA 0.01 0.09 0.69 -0.75 4.56 4.60 3ipmN1 TYR 142 HB2 0.12 -0.06 0.07 -0.04 3.06 3.15 3ipmN1 TYR 142 HB3 0.06 0.16 0.15 -0.04 2.98 3.31 3ipmN1 TYR 142 HD2 -0.19 0.00 -0.11 -0.04 7.15 6.81 3ipmN1 TYR 142 HE2 -0.17 0.05 -0.09 -0.04 6.85 6.60 3ipmN1 SER 143 H -0.76 0.24 0.13 -0.55 8.46 7.52 3ipmN1 SER 143 HA -0.41 0.14 0.70 -0.75 4.49 4.17 3ipmN1 SER 143 HB2 -0.16 0.17 -0.24 -0.04 3.95 3.69 3ipmN1 SER 143 HB3 -0.21 -0.10 0.05 -0.04 3.93 3.64 3ipmN1 GLU 144 H -0.33 0.19 0.09 -0.55 8.60 8.00 3ipmN1 GLU 144 HA -0.24 0.11 0.31 -0.75 4.29 3.71 3ipmN1 GLU 144 HB2 -0.10 -0.03 0.06 -0.04 2.09 1.97 3ipmN1 GLU 144 HB3 -0.06 0.05 0.01 -0.04 1.99 1.94 3ipmN1 GLU 144 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 3ipmN1 GLU 144 HG3 -0.11 -0.05 0.10 -0.04 2.34 2.24 3ipmN1 LYS 145 H -0.16 -0.01 -0.32 -0.55 8.42 7.38 3ipmN1 LYS 145 HA -0.07 0.06 0.41 -0.75 4.32 3.96 3ipmN1 LYS 145 HB2 -0.09 -0.05 0.03 -0.04 1.87 1.72 3ipmN1 LYS 145 HB3 -0.06 0.02 -0.03 -0.04 1.79 1.68 3ipmN1 LYS 145 HG2 -0.06 0.03 0.01 -0.04 1.46 1.40 3ipmN1 LYS 145 HG3 -0.08 -0.08 0.02 -0.04 1.46 1.28 3ipmN1 LYS 145 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.59 3ipmN1 LYS 145 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 3ipmN1 LYS 145 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 3ipmN1 LYS 145 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.93 3ipmN1 MET 146 H -0.15 0.06 -0.12 -0.55 8.47 7.71 3ipmN1 MET 146 HA -0.06 -0.10 0.33 -0.75 4.52 3.93 3ipmN1 MET 146 HB2 -0.10 0.12 -0.06 -0.04 2.15 2.07 3ipmN1 MET 146 HB3 -0.04 -0.08 -0.07 -0.04 2.03 1.80 3ipmN1 MET 146 HG2 -0.10 -0.05 0.09 -0.04 2.63 2.53 3ipmN1 MET 146 HG3 -0.25 0.26 0.21 -0.04 2.56 2.74 3ipmN1 MET 146 HE3 -0.01 -0.03 -0.10 -0.04 2.10 1.92 3ipmN1 THR 147 H -0.03 0.02 0.16 -0.55 8.28 7.88 3ipmN1 THR 147 HA -0.02 0.28 0.62 -0.75 4.39 4.52 3ipmN1 THR 147 HB -0.01 0.04 0.18 -0.04 4.32 4.49 3ipmN1 THR 147 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 3ipmN1 VAL 148 H -0.01 0.23 0.19 -0.55 8.24 8.10 3ipmN1 VAL 148 HA -0.00 0.14 0.33 -0.75 4.13 3.84 3ipmN1 VAL 148 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 3ipmN1 VAL 148 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.87 3ipmN1 VAL 148 HG23 -0.01 0.03 0.08 -0.04 0.95 1.02 3ipmN1 ASP 149 H -0.01 0.04 -0.27 -0.55 8.40 7.61 3ipmN1 ASP 149 HA -0.00 0.17 0.61 -0.75 4.63 4.66 3ipmN1 ASP 149 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.65 3ipmN1 ASP 149 HB3 -0.00 0.07 -0.05 -0.04 2.70 2.68 3ipmN1 GLU 150 H -0.01 0.00 -0.15 -0.55 8.60 7.90 3ipmN1 GLU 150 HA -0.00 0.13 0.42 -0.75 4.29 4.08 3ipmN1 GLU 150 HB2 -0.02 -0.11 0.19 -0.04 2.09 2.11 3ipmN1 GLU 150 HB3 -0.01 0.09 0.07 -0.04 1.99 2.10 3ipmN1 GLU 150 HG2 -0.01 0.10 0.05 -0.04 2.34 2.45 3ipmN1 GLU 150 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.30 3ipmN1 GLY 151 H 0.01 0.45 -0.49 -0.55 8.43 7.85 3ipmN1 GLY 151 HA2 0.05 0.05 0.39 -0.51 4.01 3.98 3ipmN1 GLY 151 HA3 0.03 0.14 0.16 -0.51 4.01 3.83 3ipmN1 VAL 152 H 0.00 0.34 -0.11 -0.55 8.24 7.93 3ipmN1 VAL 152 HA -0.00 -0.02 0.26 -0.75 4.13 3.62 3ipmN1 VAL 152 HB -0.00 0.04 0.15 -0.04 2.12 2.26 3ipmN1 VAL 152 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 3ipmN1 VAL 152 HG23 -0.01 -0.00 -0.00 -0.04 0.95 0.89 3ipmN1 ASP 153 H 0.01 0.19 -0.96 -0.55 8.40 7.09 3ipmN1 ASP 153 HA 0.00 0.09 0.61 -0.75 4.63 4.58 3ipmN1 ASP 153 HB2 0.01 0.07 0.12 -0.04 2.71 2.86 3ipmN1 ASP 153 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 3ipmN1 LEU 154 H 0.02 0.57 0.10 -0.55 8.37 8.52 3ipmN1 LEU 154 HA 0.03 0.02 0.31 -0.75 4.35 3.97 3ipmN1 LEU 154 HB2 0.06 0.07 0.13 -0.04 1.64 1.86 3ipmN1 LEU 154 HB3 0.07 0.02 0.20 -0.04 1.64 1.90 3ipmN1 LEU 154 HG 0.08 -0.05 -0.40 -0.04 1.64 1.24 3ipmN1 LEU 154 HD13 0.09 0.03 -0.19 -0.04 0.93 0.81 3ipmN1 LEU 154 HD23 0.24 -0.02 -0.09 -0.04 0.89 0.98 3ipmN1 VAL 155 H 0.03 0.60 -0.16 -0.55 8.24 8.16 3ipmN1 VAL 155 HA 0.01 -0.04 0.22 -0.75 4.13 3.56 3ipmN1 VAL 155 HB -0.01 -0.04 -0.08 -0.04 2.12 1.94 3ipmN1 VAL 155 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 3ipmN1 VAL 155 HG23 -0.00 0.03 -0.15 -0.04 0.95 0.78 3ipmN1 ILE 156 H 0.00 0.31 -0.51 -0.55 8.25 7.50 3ipmN1 ILE 156 HA -0.01 -0.00 0.33 -0.75 4.18 3.75 3ipmN1 ILE 156 HB 0.00 0.15 0.16 -0.04 1.89 2.16 3ipmN1 ILE 156 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.36 3ipmN1 ILE 156 HG13 -0.00 0.26 0.12 -0.04 1.21 1.55 3ipmN1 ILE 156 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.68 3ipmN1 ILE 156 HD13 -0.00 -0.04 0.03 -0.04 0.88 0.83 3ipmN1 ARG 157 H 0.01 0.71 -0.01 -0.55 8.46 8.62 3ipmN1 ARG 157 HA 0.00 -0.01 0.26 -0.75 4.34 3.84 3ipmN1 ARG 157 HB2 0.02 0.11 0.06 -0.04 1.90 2.05 3ipmN1 ARG 157 HB3 0.01 -0.04 -0.00 -0.04 1.80 1.73 3ipmN1 ARG 157 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 3ipmN1 ARG 157 HG3 0.01 0.16 -0.04 -0.04 1.67 1.75 3ipmN1 ARG 157 HD2 0.01 -0.08 -0.24 -0.04 3.22 2.88 3ipmN1 ARG 157 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.13 3ipmN1 ALA 158 H 0.01 0.42 -0.68 -0.55 8.40 7.60 3ipmN1 ALA 158 HA 0.02 0.05 0.51 -0.75 4.34 4.17 3ipmN1 ALA 158 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 3ipmN1 ILE 159 H -0.01 0.50 0.11 -0.55 8.25 8.31 3ipmN1 ILE 159 HA 0.00 -0.07 0.30 -0.75 4.18 3.66 3ipmN1 ILE 159 HB -0.01 0.10 -0.04 -0.04 1.89 1.90 3ipmN1 ILE 159 HG12 -0.02 -0.08 -0.16 -0.04 1.49 1.19 3ipmN1 ILE 159 HG13 -0.02 0.07 0.05 -0.04 1.21 1.27 3ipmN1 ILE 159 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 3ipmN1 ILE 159 HD13 -0.02 0.05 -0.28 -0.04 0.88 0.60 3ipmN1 SER 160 H -0.01 0.30 -1.10 -0.55 8.46 7.11 3ipmN1 SER 160 HA -0.02 0.08 0.54 -0.75 4.49 4.34 3ipmN1 SER 160 HB2 -0.01 0.12 -0.12 -0.04 3.95 3.90 3ipmN1 SER 160 HB3 -0.02 -0.09 -0.07 -0.04 3.93 3.72 3ipmN1 ALA 161 H -0.02 0.61 0.02 -0.55 8.40 8.47 3ipmN1 ALA 161 HA -0.05 0.14 0.67 -0.75 4.34 4.35 3ipmN1 ALA 161 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 3ipmN1 ALA 162 H -0.02 0.61 0.04 -0.55 8.40 8.48 3ipmN1 ALA 162 HA -0.21 -0.01 0.40 -0.75 4.34 3.78 3ipmN1 ALA 162 HB3 0.05 0.00 0.04 -0.04 1.41 1.47 3ipmN1 LYS 163 H -0.06 0.38 -0.40 -0.55 8.42 7.79 3ipmN1 LYS 163 HA -0.06 0.08 0.29 -0.75 4.32 3.86 3ipmN1 LYS 163 HB2 -0.04 0.06 -0.03 -0.04 1.87 1.82 3ipmN1 LYS 163 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 3ipmN1 LYS 163 HG2 -0.02 -0.07 -0.23 -0.04 1.46 1.09 3ipmN1 LYS 163 HG3 -0.02 0.03 0.02 -0.04 1.46 1.44 3ipmN1 LYS 163 HD2 -0.02 0.00 -0.13 -0.04 1.69 1.50 3ipmN1 LYS 163 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.58 3ipmN1 LYS 163 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.92 3ipmN1 LYS 163 HE3 -0.02 -0.13 -0.01 -0.04 2.99 2.79 3ipmN1 GLN 164 H -0.17 0.30 -1.23 -0.55 8.47 6.83 3ipmN1 GLN 164 HA -0.10 0.15 0.69 -0.75 4.36 4.35 3ipmN1 GLN 164 HB2 -0.14 0.25 0.10 -0.04 2.15 2.32 3ipmN1 GLN 164 HB3 -0.10 -0.08 0.10 -0.04 2.02 1.90 3ipmN1 GLN 164 HG2 -0.07 0.25 0.01 -0.04 2.40 2.55 3ipmN1 GLN 164 HG3 -0.05 -0.06 0.05 -0.04 2.39 2.28 3ipmN1 GLN 164 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.86 3ipmN1 GLN 164 HE22 -0.04 0.07 -0.03 -0.04 7.69 7.65 3ipmN1 ARG 165 H -0.37 0.30 -0.05 -0.55 8.46 7.79 3ipmN1 ARG 165 HA -0.18 0.18 0.86 -0.75 4.34 4.45 3ipmN1 ARG 165 HB2 -1.72 -0.03 0.06 -0.04 1.90 0.17 3ipmN1 ARG 165 HB3 -0.34 -0.06 0.04 -0.04 1.80 1.40 3ipmN1 ARG 165 HG2 -0.36 0.04 -0.39 -0.04 1.67 0.91 3ipmN1 ARG 165 HG3 -0.30 -0.06 -0.08 -0.04 1.67 1.20 3ipmN1 ARG 165 HD2 -0.05 -0.09 0.02 -0.04 3.22 3.07 3ipmN1 ARG 165 HD3 -0.12 0.29 0.13 -0.04 3.22 3.47 3ipmN1 ASP 166 H -0.31 0.56 0.21 -0.55 8.40 8.31 3ipmN1 ASP 166 HA 0.07 0.10 0.69 -0.75 4.63 4.74 3ipmN1 ASP 166 HB2 0.21 0.00 0.09 -0.04 2.71 2.98 3ipmN1 ASP 166 HB3 0.01 0.08 0.14 -0.04 2.70 2.89 3ipmN1 SER 167 H 0.02 0.29 0.18 -0.55 8.46 8.40 3ipmN1 SER 167 HA -0.02 0.13 0.22 -0.75 4.49 4.07 3ipmN1 SER 167 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 3ipmN1 SER 167 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 3ipmN1 ALA 168 H 0.03 -0.11 -0.90 -0.55 8.40 6.87 3ipmN1 ALA 168 HA 0.01 0.18 0.73 -0.75 4.34 4.50 3ipmN1 ALA 168 HB3 0.04 -0.04 -0.00 -0.04 1.41 1.37 3ipmN1 SER 169 H 0.01 0.58 0.03 -0.55 8.46 8.53 3ipmN1 SER 169 HA 0.01 0.16 1.01 -0.75 4.49 4.91 3ipmN1 SER 169 HB2 0.01 0.05 0.04 -0.04 3.95 4.00 3ipmN1 SER 169 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 3ipmN1 GLY 170 H -0.00 0.16 0.21 -0.55 8.43 8.26 3ipmN1 GLY 170 HA2 -0.02 0.13 0.37 -0.51 4.01 3.98 3ipmN1 GLY 170 HA3 -0.02 0.08 0.38 -0.51 4.01 3.95 3ipmN1 GLY 171 H -0.01 0.13 0.18 -0.55 8.43 8.18 3ipmN1 GLY 171 HA2 -0.00 0.04 0.41 -0.51 4.01 3.94 3ipmN1 GLY 171 HA3 0.00 0.15 0.75 -0.51 4.01 4.40 3ipmN1 MET 172 H 0.00 0.08 0.20 -0.55 8.47 8.21 3ipmN1 MET 172 HA -0.00 0.15 0.49 -0.75 4.52 4.40 3ipmN1 MET 172 HB2 0.00 0.03 0.12 -0.04 2.15 2.27 3ipmN1 MET 172 HB3 -0.00 -0.02 0.07 -0.04 2.03 2.04 3ipmN1 MET 172 HG2 0.00 -0.00 0.01 -0.04 2.63 2.60 3ipmN1 MET 172 HG3 -0.00 -0.51 0.05 -0.04 2.56 2.06 3ipmN1 MET 172 HE3 -0.01 0.04 -0.01 -0.04 2.10 2.09 3ipmN1 ILE 173 H -0.01 0.11 -0.03 -0.55 8.25 7.77 3ipmN1 ILE 173 HA -0.01 0.30 0.80 -0.75 4.18 4.51 3ipmN1 ILE 173 HB -0.01 -0.08 0.09 -0.04 1.89 1.84 3ipmN1 ILE 173 HG12 -0.01 0.19 -0.17 -0.04 1.49 1.46 3ipmN1 ILE 173 HG13 -0.01 -0.11 -0.58 -0.04 1.21 0.47 3ipmN1 ILE 173 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.82 3ipmN1 ILE 173 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.62 3ipmN1 ASP 174 H -0.02 0.12 -0.13 -0.55 8.40 7.83 3ipmN1 ASP 174 HA -0.01 0.03 0.50 -0.75 4.63 4.41 3ipmN1 ASP 174 HB2 -0.03 -0.01 0.06 -0.04 2.71 2.70 3ipmN1 ASP 174 HB3 -0.03 -0.00 -0.04 -0.04 2.70 2.59 3ipmN1 VAL 175 H -0.01 0.22 0.32 -0.55 8.24 8.22 3ipmN1 VAL 175 HA -0.03 0.24 1.04 -0.75 4.13 4.62 3ipmN1 VAL 175 HB -0.02 -0.06 0.07 -0.04 2.12 2.07 3ipmN1 VAL 175 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.88 3ipmN1 VAL 175 HG23 -0.02 0.08 -0.20 -0.04 0.95 0.78 3ipmN1 ALA 176 H -0.08 0.38 0.33 -0.55 8.40 8.49 3ipmN1 ALA 176 HA -0.12 0.15 0.91 -0.75 4.34 4.53 3ipmN1 ALA 176 HB3 -0.39 -0.02 -0.12 -0.04 1.41 0.85 3ipmN1 VAL 177 H -0.23 0.48 0.21 -0.55 8.24 8.15 3ipmN1 VAL 177 HA -0.11 0.23 0.94 -0.75 4.13 4.44 3ipmN1 VAL 177 HB -0.05 0.04 0.06 -0.04 2.12 2.13 3ipmN1 VAL 177 HG13 -0.03 -0.02 -0.29 -0.04 0.97 0.60 3ipmN1 VAL 177 HG23 -0.04 -0.04 -0.25 -0.04 0.95 0.58 3ipmN1 ILE 178 H -0.06 0.76 0.24 -0.55 8.25 8.64 3ipmN1 ILE 178 HA 0.02 0.28 0.50 -0.75 4.18 4.22 3ipmN1 ILE 178 HB 0.02 0.00 0.03 -0.04 1.89 1.90 3ipmN1 ILE 178 HG12 0.11 0.03 -0.24 -0.04 1.49 1.35 3ipmN1 ILE 178 HG13 -0.10 -0.03 -0.26 -0.04 1.21 0.77 3ipmN1 ILE 178 HG23 0.12 -0.04 -0.28 -0.04 0.93 0.69 3ipmN1 ILE 178 HD13 0.19 0.01 -0.42 -0.04 0.88 0.62 3ipmN1 THR 179 H 0.06 0.46 0.08 -0.55 8.28 8.34 3ipmN1 THR 179 HA -0.00 0.35 0.96 -0.75 4.39 4.94 3ipmN1 THR 179 HB 0.03 -0.45 0.14 -0.04 4.32 4.00 3ipmN1 THR 179 HG23 -0.00 0.02 0.12 -0.04 1.22 1.31 3ipmN1 ARG 180 H -0.04 0.37 0.13 -0.55 8.46 8.37 3ipmN1 ARG 180 HA -0.22 0.08 0.30 -0.75 4.34 3.75 3ipmN1 ARG 180 HB2 -0.10 -0.02 0.04 -0.04 1.90 1.77 3ipmN1 ARG 180 HB3 -0.06 -0.01 0.08 -0.04 1.80 1.76 3ipmN1 ARG 180 HG2 -0.09 0.01 -0.03 -0.04 1.67 1.52 3ipmN1 ARG 180 HG3 -0.10 0.02 -0.09 -0.04 1.67 1.46 3ipmN1 ARG 180 HD2 -0.45 -0.00 0.11 -0.04 3.22 2.84 3ipmN1 ARG 180 HD3 -0.25 0.00 -0.11 -0.04 3.22 2.83 3ipmN1 LYS 181 H -0.00 -0.05 -0.42 -0.55 8.42 7.40 3ipmN1 LYS 181 HA 0.02 0.17 0.55 -0.75 4.32 4.31 3ipmN1 LYS 181 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 3ipmN1 LYS 181 HB3 0.01 -0.09 0.10 -0.04 1.79 1.77 3ipmN1 LYS 181 HG2 0.03 0.07 -0.43 -0.04 1.46 1.09 3ipmN1 LYS 181 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 3ipmN1 LYS 181 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3ipmN1 LYS 181 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3ipmN1 LYS 181 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 3ipmN1 LYS 181 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 3ipmN1 ASP 182 H 0.05 -0.05 0.02 -0.55 8.40 7.87 3ipmN1 ASP 182 HA 0.07 0.18 0.77 -0.75 4.63 4.90 3ipmN1 ASP 182 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 3ipmN1 ASP 182 HB3 0.05 0.04 0.13 -0.04 2.70 2.88 3ipmN1 GLY 183 H 0.17 0.53 -0.13 -0.55 8.43 8.46 3ipmN1 GLY 183 HA2 0.48 -0.03 0.34 -0.51 4.01 4.29 3ipmN1 GLY 183 HA3 0.24 0.11 0.40 -0.51 4.01 4.25 3ipmN1 TYR 184 H 0.22 0.42 0.32 -0.55 8.29 8.70 3ipmN1 TYR 184 HA 0.06 -0.09 0.27 -0.75 4.56 4.04 3ipmN1 TYR 184 HB2 0.04 -0.02 0.04 -0.04 3.06 3.08 3ipmN1 TYR 184 HB3 0.01 0.04 0.11 -0.04 2.98 3.10 3ipmN1 TYR 184 HD2 0.04 0.07 -0.42 -0.04 7.15 6.80 3ipmN1 TYR 184 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.70 3ipmN1 VAL 185 H -0.23 0.05 0.09 -0.55 8.24 7.59 3ipmN1 VAL 185 HA 0.16 0.10 0.73 -0.75 4.13 4.37 3ipmN1 VAL 185 HB -0.00 -0.00 0.18 -0.04 2.12 2.26 3ipmN1 VAL 185 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 3ipmN1 VAL 185 HG23 0.07 0.06 -0.27 -0.04 0.95 0.77 3ipmN1 GLN 186 H 0.18 0.16 0.13 -0.55 8.47 8.39 3ipmN1 GLN 186 HA -0.03 0.04 0.85 -0.75 4.36 4.47 3ipmN1 GLN 186 HB2 0.29 -0.07 0.09 -0.04 2.15 2.42 3ipmN1 GLN 186 HB3 0.12 -0.01 0.09 -0.04 2.02 2.18 3ipmN1 GLN 186 HG2 0.04 0.23 0.09 -0.04 2.40 2.71 3ipmN1 GLN 186 HG3 0.06 -0.00 0.03 -0.04 2.39 2.44 3ipmN1 GLN 186 HE21 0.06 -0.01 0.03 -0.04 6.97 7.01 3ipmN1 GLN 186 HE22 0.09 -0.01 -0.04 -0.04 7.69 7.69 3ipmN1 LEU 187 H -0.01 0.48 0.35 -0.55 8.37 8.64 3ipmN1 LEU 187 HA 0.01 0.12 0.53 -0.75 4.35 4.25 3ipmN1 LEU 187 HB2 -0.00 -0.02 -0.00 -0.04 1.64 1.57 3ipmN1 LEU 187 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 3ipmN1 LEU 187 HG -0.02 0.14 -0.14 -0.04 1.64 1.57 3ipmN1 LEU 187 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3ipmN1 LEU 187 HD23 -0.02 -0.00 -0.15 -0.04 0.89 0.67 3ipmN1 PRO 188 HA 0.02 0.12 0.58 -0.51 4.44 4.65 3ipmN1 PRO 188 HB2 0.01 -0.19 0.06 -0.04 2.28 2.12 3ipmN1 PRO 188 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3ipmN1 PRO 188 HG2 0.01 0.05 0.09 -0.04 2.03 2.15 3ipmN1 PRO 188 HG3 0.02 0.14 0.07 -0.04 2.03 2.22 3ipmN1 PRO 188 HD2 0.01 0.03 0.22 -0.04 3.68 3.89 3ipmN1 PRO 188 HD3 0.01 0.22 0.25 -0.04 3.65 4.09 3ipmN1 THR 189 H 0.01 0.19 0.18 -0.55 8.28 8.11 3ipmN1 THR 189 HA 0.01 0.11 0.34 -0.75 4.39 4.09 3ipmN1 THR 189 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 3ipmN1 THR 189 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 3ipmN1 ASP 190 H 0.01 0.12 -0.07 -0.55 8.40 7.91 3ipmN1 ASP 190 HA 0.00 0.08 0.38 -0.75 4.63 4.34 3ipmN1 ASP 190 HB2 0.00 0.07 -0.01 -0.04 2.71 2.73 3ipmN1 ASP 190 HB3 0.00 0.04 0.10 -0.04 2.70 2.80 3ipmN1 GLN 191 H 0.00 0.11 -0.30 -0.55 8.47 7.74 3ipmN1 GLN 191 HA 0.00 0.03 0.36 -0.75 4.36 4.00 3ipmN1 GLN 191 HB2 0.00 -0.05 0.10 -0.04 2.15 2.17 3ipmN1 GLN 191 HB3 0.00 0.21 0.09 -0.04 2.02 2.28 3ipmN1 GLN 191 HG2 -0.00 0.02 -0.14 -0.04 2.40 2.24 3ipmN1 GLN 191 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 3ipmN1 GLN 191 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 3ipmN1 GLN 191 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 3ipmN1 ILE 192 H 0.00 0.42 -0.28 -0.55 8.25 7.83 3ipmN1 ILE 192 HA -0.00 0.04 0.46 -0.75 4.18 3.92 3ipmN1 ILE 192 HB -0.00 0.12 0.16 -0.04 1.89 2.13 3ipmN1 ILE 192 HG12 0.00 0.15 -0.06 -0.04 1.49 1.53 3ipmN1 ILE 192 HG13 -0.00 -0.04 -0.02 -0.04 1.21 1.11 3ipmN1 ILE 192 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.83 3ipmN1 ILE 192 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.84 3ipmN1 GLU 193 H -0.00 0.45 -0.02 -0.55 8.60 8.48 3ipmN1 GLU 193 HA -0.00 -0.01 0.41 -0.75 4.29 3.93 3ipmN1 GLU 193 HB2 -0.00 0.13 0.14 -0.04 2.09 2.32 3ipmN1 GLU 193 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.96 3ipmN1 GLU 193 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 3ipmN1 GLU 193 HG3 0.00 0.16 -0.00 -0.04 2.34 2.46 3ipmN1 SER 194 H -0.00 0.45 -0.27 -0.55 8.46 8.10 3ipmN1 SER 194 HA -0.00 -0.00 0.32 -0.75 4.49 4.05 3ipmN1 SER 194 HB2 -0.00 0.24 0.16 -0.04 3.95 4.31 3ipmN1 SER 194 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.83 3ipmN1 ARG 195 H -0.00 0.37 -0.17 -0.55 8.46 8.11 3ipmN1 ARG 195 HA -0.00 -0.03 0.33 -0.75 4.34 3.89 3ipmN1 ARG 195 HB2 -0.00 0.15 0.13 -0.04 1.90 2.13 3ipmN1 ARG 195 HB3 -0.00 -0.06 0.02 -0.04 1.80 1.72 3ipmN1 ARG 195 HG2 -0.00 0.20 0.19 -0.04 1.67 2.02 3ipmN1 ARG 195 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 3ipmN1 ARG 195 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 3ipmN1 ARG 195 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3ipmN1 ILE 196 H -0.00 0.43 -0.21 -0.55 8.25 7.92 3ipmN1 ILE 196 HA -0.00 -0.03 0.34 -0.75 4.18 3.73 3ipmN1 ILE 196 HB -0.00 0.07 0.23 -0.04 1.89 2.15 3ipmN1 ILE 196 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.37 3ipmN1 ILE 196 HG13 -0.00 0.36 0.08 -0.04 1.21 1.60 3ipmN1 ILE 196 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.69 3ipmN1 ILE 196 HD13 -0.01 -0.05 -0.09 -0.04 0.88 0.70 3ipmN1 ARG 197 H -0.00 0.44 0.07 -0.55 8.46 8.42 3ipmN1 ARG 197 HA -0.00 0.02 0.32 -0.75 4.34 3.92 3ipmN1 ARG 197 HB2 -0.00 0.12 0.10 -0.04 1.90 2.07 3ipmN1 ARG 197 HB3 -0.00 -0.02 -0.05 -0.04 1.80 1.68 3ipmN1 ARG 197 HG2 -0.00 -0.00 0.05 -0.04 1.67 1.68 3ipmN1 ARG 197 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 3ipmN1 ARG 197 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3ipmN1 ARG 197 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.11 3ipmN1 LYS 198 H -0.00 0.37 -0.49 -0.55 8.42 7.75 3ipmN1 LYS 198 HA -0.00 -0.01 0.41 -0.75 4.32 3.96 3ipmN1 LYS 198 HB2 -0.00 -0.09 0.03 -0.04 1.87 1.77 3ipmN1 LYS 198 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 3ipmN1 LYS 198 HG2 -0.00 0.32 0.23 -0.04 1.46 1.96 3ipmN1 LYS 198 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.42 3ipmN1 LYS 198 HD2 -0.00 -0.07 -0.00 -0.04 1.69 1.57 3ipmN1 LYS 198 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 3ipmN1 LYS 198 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3ipmN1 LYS 198 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.82 3ipmN1 LEU 199 H -0.00 0.48 0.10 -0.55 8.37 8.40 3ipmN1 LEU 199 HA -0.00 -0.04 0.42 -0.75 4.35 3.97 3ipmN1 LEU 199 HB2 -0.00 -0.07 0.21 -0.04 1.64 1.73 3ipmN1 LEU 199 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 3ipmN1 LEU 199 HG -0.00 0.41 0.17 -0.04 1.64 2.18 3ipmN1 LEU 199 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 3ipmN1 LEU 199 HD23 0.00 -0.04 -0.01 -0.04 0.89 0.80 3ipmN1 GLY 200 H -0.00 0.10 0.01 -0.55 8.43 7.99 3ipmN1 GLY 200 HA2 -0.00 0.09 0.18 -0.51 4.01 3.77 3ipmN1 GLY 200 HA3 -0.00 0.14 0.81 -0.51 4.01 4.45 3ipmN1 LEU 201 H -0.01 0.02 0.02 -0.55 8.37 7.86 3ipmN1 LEU 201 HA -0.01 0.23 0.75 -0.75 4.35 4.56 3ipmN1 LEU 201 HB2 -0.01 -0.06 -0.04 -0.04 1.64 1.49 3ipmN1 LEU 201 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 3ipmN1 LEU 201 HG -0.01 -0.01 -0.28 -0.04 1.64 1.31 3ipmN1 LEU 201 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3ipmN1 LEU 201 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 3ipmN1 ILE 202 H -0.01 0.24 0.08 -0.55 8.25 8.01 3ipmN1 ILE 202 HA -0.01 0.10 0.84 -0.75 4.18 4.36 3ipmN1 ILE 202 HB -0.01 -0.01 -0.04 -0.04 1.89 1.79 3ipmN1 ILE 202 HG12 -0.01 -0.00 0.07 -0.04 1.49 1.50 3ipmN1 ILE 202 HG13 -0.02 0.02 0.13 -0.04 1.21 1.29 3ipmN1 ILE 202 HG23 -0.01 0.02 -0.25 -0.04 0.93 0.65 3ipmN1 ILE 202 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.81 3ipmN1 LEU 203 H -0.01 0.16 -0.01 -0.55 8.37 7.97 3ipmN1 LEU 203 HA -0.01 0.02 0.13 -0.75 4.35 3.74 3ipmN1 LEU 203 HB2 -0.02 0.37 0.59 -0.04 1.64 2.54 3ipmN1 LEU 203 HB3 -0.02 0.03 0.09 -0.04 1.64 1.71 3ipmN1 LEU 203 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 3ipmN1 LEU 203 HD13 -0.02 0.01 0.08 -0.04 0.93 0.96 3ipmN1 LEU 203 HD23 -0.01 0.02 0.05 -0.04 0.89 0.90