============================================================================= 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 4 0.840 -4.113 15.248 5.011 -99.200 -91.000 PHE 9 1.000 -11.794 8.133 9.968 -99.200 -91.000 PHE 17 1.000 -14.198 15.444 17.058 -99.200 -91.000 PHE 31 1.000 -5.559 3.629 -3.231 -99.200 -91.000 HIS 46 0.900 4.264 -0.456 8.680 -99.200 -91.000 PHE 61 1.000 2.162 8.244 -3.669 -99.200 -91.000 TYR 77 0.840 -8.942 9.291 -2.478 -99.200 -91.000 PHE 93 1.000 -6.954 -0.713 -3.544 -99.200 -91.000 PHE 94 1.000 -12.460 0.337 2.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4iC1 ASN 2 HA 0.01 -0.05 0.14 -0.75 4.76 4.10 2x4iC1 ASN 2 HB2 0.00 -0.04 0.05 -0.04 2.88 2.86 2x4iC1 ASN 2 HB3 -0.00 -0.07 0.07 -0.04 2.79 2.75 2x4iC1 ASN 2 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.91 2x4iC1 ASN 2 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.61 2x4iC1 LYS 3 H 0.02 0.10 0.15 -0.55 8.42 8.13 2x4iC1 LYS 3 HA -0.09 0.22 0.83 -0.75 4.32 4.52 2x4iC1 LYS 3 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 2x4iC1 LYS 3 HB3 -0.35 0.00 0.09 -0.04 1.79 1.49 2x4iC1 LYS 3 HG2 -0.07 0.08 0.02 -0.04 1.46 1.45 2x4iC1 LYS 3 HG3 -0.01 0.01 -0.24 -0.04 1.46 1.18 2x4iC1 LYS 3 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 2x4iC1 LYS 3 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2x4iC1 LYS 3 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 2x4iC1 LYS 3 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2x4iC1 VAL 4 H -0.27 0.33 0.19 -0.55 8.24 7.94 2x4iC1 VAL 4 HA 0.03 0.23 1.08 -0.75 4.13 4.72 2x4iC1 VAL 4 HB -0.02 -0.03 0.02 -0.04 2.12 2.05 2x4iC1 VAL 4 HG13 0.18 0.01 -0.12 -0.04 0.97 1.00 2x4iC1 VAL 4 HG23 0.02 0.01 -0.26 -0.04 0.95 0.68 2x4iC1 TYR 5 H 0.24 0.61 0.44 -0.55 8.29 9.03 2x4iC1 TYR 5 HA 0.04 0.19 1.14 -0.75 4.56 5.18 2x4iC1 TYR 5 HB2 0.05 -0.08 0.07 -0.04 3.06 3.05 2x4iC1 TYR 5 HB3 0.04 0.07 0.10 -0.04 2.98 3.14 2x4iC1 TYR 5 HD2 0.02 0.11 -0.06 -0.04 7.15 7.19 2x4iC1 TYR 5 HE2 0.02 0.01 -0.10 -0.04 6.85 6.73 2x4iC1 LEU 6 H 0.13 0.68 0.37 -0.55 8.37 9.00 2x4iC1 LEU 6 HA 0.16 0.29 0.99 -0.75 4.35 5.03 2x4iC1 LEU 6 HB2 -0.08 0.07 -0.00 -0.04 1.64 1.58 2x4iC1 LEU 6 HB3 -0.12 -0.07 0.11 -0.04 1.64 1.51 2x4iC1 LEU 6 HG -0.02 -0.07 -0.22 -0.04 1.64 1.28 2x4iC1 LEU 6 HD13 0.14 0.06 -0.01 -0.04 0.93 1.09 2x4iC1 LEU 6 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.26 2x4iC1 ALA 7 H 0.15 0.68 0.36 -0.55 8.40 9.05 2x4iC1 ALA 7 HA 0.05 0.05 0.55 -0.75 4.34 4.24 2x4iC1 ALA 7 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 2x4iC1 ASN 8 H 0.03 0.15 0.18 -0.55 8.53 8.35 2x4iC1 ASN 8 HA 0.08 0.31 0.99 -0.75 4.76 5.39 2x4iC1 ASN 8 HB2 0.04 0.08 0.22 -0.04 2.88 3.19 2x4iC1 ASN 8 HB3 0.02 -0.11 0.11 -0.04 2.79 2.76 2x4iC1 ASN 8 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2x4iC1 ASN 8 HD22 0.03 -0.00 0.05 -0.04 7.74 7.77 2x4iC1 ALA 9 H 0.06 0.19 -0.02 -0.55 8.40 8.09 2x4iC1 ALA 9 HA 0.06 0.12 0.40 -0.75 4.34 4.16 2x4iC1 ALA 9 HB3 0.01 0.05 -0.10 -0.04 1.41 1.32 2x4iC1 PHE 10 H 0.12 0.22 0.07 -0.55 8.34 8.20 2x4iC1 PHE 10 HA -0.03 0.17 0.77 -0.75 4.62 4.78 2x4iC1 PHE 10 HB2 -0.04 0.04 -0.08 -0.04 3.15 3.03 2x4iC1 PHE 10 HB3 -0.07 -0.00 0.02 -0.04 3.06 2.97 2x4iC1 PHE 10 HD2 -0.05 -0.00 -0.10 -0.04 7.28 7.09 2x4iC1 PHE 10 HE2 -0.03 0.00 -0.15 -0.04 7.38 7.16 2x4iC1 PHE 10 HZ -0.00 0.01 -0.18 -0.04 7.32 7.11 2x4iC1 SER 11 H -0.44 0.25 0.07 -0.55 8.46 7.79 2x4iC1 SER 11 HA -0.46 0.20 0.75 -0.75 4.49 4.22 2x4iC1 SER 11 HB2 -0.17 0.11 -0.04 -0.04 3.95 3.80 2x4iC1 SER 11 HB3 -0.20 0.05 0.02 -0.04 3.93 3.76 2x4iC1 ILE 12 H -0.34 0.22 0.10 -0.55 8.25 7.68 2x4iC1 ILE 12 HA -0.16 0.09 0.49 -0.75 4.18 3.85 2x4iC1 ILE 12 HB -0.11 -0.03 0.10 -0.04 1.89 1.81 2x4iC1 ILE 12 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 2x4iC1 ILE 12 HG13 -0.12 -0.05 0.06 -0.04 1.21 1.06 2x4iC1 ILE 12 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.78 2x4iC1 ILE 12 HD13 -0.05 0.01 0.01 -0.04 0.88 0.82 2x4iC1 ASN 13 H -0.15 -0.01 -0.32 -0.55 8.53 7.51 2x4iC1 ASN 13 HA -0.00 0.16 0.32 -0.75 4.76 4.48 2x4iC1 ASN 13 HB2 -0.08 -0.05 -0.03 -0.04 2.88 2.68 2x4iC1 ASN 13 HB3 -0.04 0.08 0.03 -0.04 2.79 2.82 2x4iC1 ASN 13 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.91 2x4iC1 ASN 13 HD22 -0.03 0.10 -0.03 -0.04 7.74 7.75 2x4iC1 MET 14 H -0.13 0.27 -0.43 -0.55 8.47 7.63 2x4iC1 MET 14 HA -0.06 0.30 0.69 -0.75 4.52 4.69 2x4iC1 MET 14 HB2 0.02 0.07 0.06 -0.04 2.15 2.26 2x4iC1 MET 14 HB3 -0.04 -0.12 -0.01 -0.04 2.03 1.83 2x4iC1 MET 14 HG2 -0.08 0.16 0.04 -0.04 2.63 2.71 2x4iC1 MET 14 HG3 -0.11 -0.14 0.01 -0.04 2.56 2.28 2x4iC1 MET 14 HE3 -0.02 0.03 0.01 -0.04 2.10 2.08 2x4iC1 LEU 15 H 0.04 0.31 -0.21 -0.55 8.37 7.96 2x4iC1 LEU 15 HA -0.07 0.03 0.43 -0.75 4.35 3.98 2x4iC1 LEU 15 HB2 0.18 0.12 0.08 -0.04 1.64 1.98 2x4iC1 LEU 15 HB3 -0.39 0.03 -0.02 -0.04 1.64 1.22 2x4iC1 LEU 15 HG 0.16 -0.02 0.02 -0.04 1.64 1.76 2x4iC1 LEU 15 HD13 0.26 -0.01 -0.04 -0.04 0.93 1.09 2x4iC1 LEU 15 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.78 2x4iC1 THR 16 H -0.22 0.12 0.23 -0.55 8.28 7.87 2x4iC1 THR 16 HA -0.02 0.21 0.77 -0.75 4.39 4.60 2x4iC1 THR 16 HB -0.04 -0.05 -0.03 -0.04 4.32 4.16 2x4iC1 THR 16 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 2x4iC1 LYS 17 H -0.33 0.03 0.16 -0.55 8.42 7.73 2x4iC1 LYS 17 HA -0.11 0.19 0.80 -0.75 4.32 4.44 2x4iC1 LYS 17 HB2 -0.16 -0.07 0.06 -0.04 1.87 1.66 2x4iC1 LYS 17 HB3 -0.08 0.07 -0.00 -0.04 1.79 1.74 2x4iC1 LYS 17 HG2 -0.08 -0.05 -0.13 -0.04 1.46 1.17 2x4iC1 LYS 17 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 2x4iC1 LYS 17 HD2 -0.02 0.05 0.03 -0.04 1.69 1.71 2x4iC1 LYS 17 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.60 2x4iC1 LYS 17 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2x4iC1 LYS 17 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 2x4iC1 PHE 18 H 0.07 0.28 0.14 -0.55 8.34 8.28 2x4iC1 PHE 18 HA 0.01 0.01 0.55 -0.75 4.62 4.43 2x4iC1 PHE 18 HB2 0.00 0.02 -0.02 -0.04 3.15 3.11 2x4iC1 PHE 18 HB3 0.00 -0.03 -0.01 -0.04 3.06 2.98 2x4iC1 PHE 18 HD2 0.00 -0.04 -0.13 -0.04 7.28 7.07 2x4iC1 PHE 18 HE2 0.00 0.04 -0.16 -0.04 7.38 7.22 2x4iC1 PHE 18 HZ -0.01 0.17 -0.13 -0.04 7.32 7.31 2x4iC1 PRO 19 HA 0.22 0.04 0.38 -0.51 4.44 4.57 2x4iC1 PRO 19 HB2 0.06 0.05 -0.06 -0.04 2.28 2.29 2x4iC1 PRO 19 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 2x4iC1 PRO 19 HG2 0.04 0.03 0.04 -0.04 2.03 2.09 2x4iC1 PRO 19 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 2x4iC1 PRO 19 HD2 0.05 0.11 0.31 -0.04 3.68 4.11 2x4iC1 PRO 19 HD3 0.07 0.09 0.24 -0.04 3.65 4.01 2x4iC1 THR 20 H 0.11 0.22 0.17 -0.55 8.28 8.24 2x4iC1 THR 20 HA -0.02 0.21 0.93 -0.75 4.39 4.75 2x4iC1 THR 20 HB -0.21 0.30 -0.06 -0.04 4.32 4.31 2x4iC1 THR 20 HG23 0.03 -0.03 -0.14 -0.04 1.22 1.05 2x4iC1 LYS 21 H -0.01 0.35 0.18 -0.55 8.42 8.38 2x4iC1 LYS 21 HA 0.01 0.14 0.86 -0.75 4.32 4.58 2x4iC1 LYS 21 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2x4iC1 LYS 21 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2x4iC1 LYS 21 HG2 -0.01 0.02 -0.19 -0.04 1.46 1.23 2x4iC1 LYS 21 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 2x4iC1 LYS 21 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 2x4iC1 LYS 21 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 2x4iC1 LYS 21 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.87 2x4iC1 LYS 21 HE3 -0.01 -0.02 -0.18 -0.04 2.99 2.74 2x4iC1 VAL 22 H -0.01 0.28 0.17 -0.55 8.24 8.12 2x4iC1 VAL 22 HA -0.07 0.27 0.94 -0.75 4.13 4.52 2x4iC1 VAL 22 HB -0.09 -0.01 -0.16 -0.04 2.12 1.83 2x4iC1 VAL 22 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2x4iC1 VAL 22 HG23 -0.31 -0.01 -0.27 -0.04 0.95 0.32 2x4iC1 VAL 23 H -0.08 0.70 0.31 -0.55 8.24 8.62 2x4iC1 VAL 23 HA -0.04 0.14 0.95 -0.75 4.13 4.43 2x4iC1 VAL 23 HB -0.04 -0.01 0.14 -0.04 2.12 2.17 2x4iC1 VAL 23 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.78 2x4iC1 VAL 23 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 2x4iC1 ILE 24 H -0.03 0.23 0.16 -0.55 8.25 8.05 2x4iC1 ILE 24 HA -0.06 0.37 1.12 -0.75 4.18 4.86 2x4iC1 ILE 24 HB -0.04 -0.01 0.07 -0.04 1.89 1.87 2x4iC1 ILE 24 HG12 -0.24 0.03 -0.24 -0.04 1.49 1.00 2x4iC1 ILE 24 HG13 -0.13 -0.03 -0.40 -0.04 1.21 0.61 2x4iC1 ILE 24 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.63 2x4iC1 ILE 24 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 2x4iC1 ASP 25 H 0.07 0.56 0.36 -0.55 8.40 8.84 2x4iC1 ASP 25 HA 0.09 0.16 0.98 -0.75 4.63 5.10 2x4iC1 ASP 25 HB2 0.04 0.00 -0.15 -0.04 2.71 2.56 2x4iC1 ASP 25 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.68 2x4iC1 LYS 26 H 0.10 0.18 0.19 -0.55 8.42 8.34 2x4iC1 LYS 26 HA -0.16 0.22 0.99 -0.75 4.32 4.62 2x4iC1 LYS 26 HB2 0.17 -0.03 0.09 -0.04 1.87 2.07 2x4iC1 LYS 26 HB3 0.01 -0.03 0.18 -0.04 1.79 1.92 2x4iC1 LYS 26 HG2 -0.22 0.05 -0.06 -0.04 1.46 1.18 2x4iC1 LYS 26 HG3 -0.79 0.03 0.09 -0.04 1.46 0.75 2x4iC1 LYS 26 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2x4iC1 LYS 26 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 2x4iC1 LYS 26 HE2 -0.14 -0.00 -0.00 -0.04 2.99 2.81 2x4iC1 LYS 26 HE3 -0.23 -0.01 0.03 -0.04 2.99 2.73 2x4iC1 ILE 27 H -0.08 0.74 0.30 -0.55 8.25 8.65 2x4iC1 ILE 27 HA 0.04 0.14 0.87 -0.75 4.18 4.48 2x4iC1 ILE 27 HB 0.11 -0.08 -0.02 -0.04 1.89 1.87 2x4iC1 ILE 27 HG12 0.18 0.02 -0.43 -0.04 1.49 1.22 2x4iC1 ILE 27 HG13 0.23 0.02 -0.36 -0.04 1.21 1.06 2x4iC1 ILE 27 HG23 0.11 0.01 -0.31 -0.04 0.93 0.71 2x4iC1 ILE 27 HD13 0.39 0.00 -0.31 -0.04 0.88 0.93 2x4iC1 ASP 28 H 0.06 0.07 0.15 -0.55 8.40 8.13 2x4iC1 ASP 28 HA 0.14 0.24 0.62 -0.75 4.63 4.88 2x4iC1 ASP 28 HB2 0.06 -0.04 0.18 -0.04 2.71 2.87 2x4iC1 ASP 28 HB3 0.04 0.11 0.10 -0.04 2.70 2.91 2x4iC1 ARG 29 H 0.13 0.22 0.17 -0.55 8.46 8.42 2x4iC1 ARG 29 HA -0.47 0.09 0.29 -0.75 4.34 3.50 2x4iC1 ARG 29 HB2 0.20 0.06 0.14 -0.04 1.90 2.26 2x4iC1 ARG 29 HB3 0.04 -0.01 0.11 -0.04 1.80 1.89 2x4iC1 ARG 29 HG2 -0.09 -0.03 -0.07 -0.04 1.67 1.45 2x4iC1 ARG 29 HG3 -0.08 0.01 0.01 -0.04 1.67 1.57 2x4iC1 ARG 29 HD2 0.05 0.06 0.02 -0.04 3.22 3.30 2x4iC1 ARG 29 HD3 0.07 -0.02 0.02 -0.04 3.22 3.25 2x4iC1 LEU 30 H 0.01 0.06 -0.13 -0.55 8.37 7.76 2x4iC1 LEU 30 HA -0.02 0.15 0.43 -0.75 4.35 4.15 2x4iC1 LEU 30 HB2 0.01 -0.09 0.08 -0.04 1.64 1.59 2x4iC1 LEU 30 HB3 -0.00 0.06 -0.08 -0.04 1.64 1.58 2x4iC1 LEU 30 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 2x4iC1 LEU 30 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2x4iC1 LEU 30 HD23 -0.01 0.02 0.01 -0.04 0.89 0.88 2x4iC1 GLU 31 H 0.02 0.04 -0.20 -0.55 8.60 7.91 2x4iC1 GLU 31 HA -0.01 0.09 0.43 -0.75 4.29 4.04 2x4iC1 GLU 31 HB2 0.04 -0.03 0.07 -0.04 2.09 2.12 2x4iC1 GLU 31 HB3 0.07 0.03 0.04 -0.04 1.99 2.09 2x4iC1 GLU 31 HG2 0.12 0.04 -0.31 -0.04 2.34 2.15 2x4iC1 GLU 31 HG3 0.05 0.02 -0.01 -0.04 2.34 2.35 2x4iC1 PHE 32 H 0.04 0.42 -0.30 -0.55 8.34 7.95 2x4iC1 PHE 32 HA -0.17 0.01 0.22 -0.75 4.62 3.94 2x4iC1 PHE 32 HB2 -0.35 0.02 -0.08 -0.04 3.15 2.69 2x4iC1 PHE 32 HB3 -0.65 0.08 0.08 -0.04 3.06 2.53 2x4iC1 PHE 32 HD2 -0.21 0.02 -0.14 -0.04 7.28 6.92 2x4iC1 PHE 32 HE2 0.07 -0.04 -0.23 -0.04 7.38 7.14 2x4iC1 PHE 32 HZ 0.06 -0.03 -0.15 -0.04 7.32 7.15 2x4iC1 CYS 33 H -0.07 0.66 -0.01 -0.55 8.50 8.53 2x4iC1 CYS 33 HA -0.22 -0.01 0.39 -0.75 4.58 3.99 2x4iC1 CYS 33 HB2 -0.06 0.03 0.12 -0.04 2.97 3.02 2x4iC1 CYS 33 HB3 -0.06 0.06 0.07 -0.04 2.97 3.00 2x4iC1 GLU 34 H -0.11 0.44 -0.26 -0.55 8.60 8.12 2x4iC1 GLU 34 HA -0.09 0.03 0.38 -0.75 4.29 3.85 2x4iC1 GLU 34 HB2 -0.06 0.15 0.16 -0.04 2.09 2.30 2x4iC1 GLU 34 HB3 -0.09 0.07 0.09 -0.04 1.99 2.02 2x4iC1 GLU 34 HG2 -0.06 0.01 -0.07 -0.04 2.34 2.17 2x4iC1 GLU 34 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 2x4iC1 ASN 35 H -0.29 0.40 -0.26 -0.55 8.53 7.83 2x4iC1 ASN 35 HA -0.19 0.10 0.38 -0.75 4.76 4.29 2x4iC1 ASN 35 HB2 -0.70 0.09 0.05 -0.04 2.88 2.27 2x4iC1 ASN 35 HB3 -0.65 -0.05 -0.04 -0.04 2.79 2.00 2x4iC1 ASN 35 HD21 0.02 -0.04 -0.07 -0.04 7.03 6.90 2x4iC1 ASN 35 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.65 2x4iC1 ILE 36 H -0.48 0.43 -0.12 -0.55 8.25 7.53 2x4iC1 ILE 36 HA -0.24 0.10 0.72 -0.75 4.18 4.00 2x4iC1 ILE 36 HB -0.20 -0.08 0.04 -0.04 1.89 1.61 2x4iC1 ILE 36 HG12 -0.48 0.19 0.05 -0.04 1.49 1.21 2x4iC1 ILE 36 HG13 -0.06 0.03 -0.27 -0.04 1.21 0.87 2x4iC1 ILE 36 HG23 -0.91 0.02 -0.06 -0.04 0.93 -0.05 2x4iC1 ILE 36 HD13 -0.42 -0.04 -0.14 -0.04 0.88 0.23 2x4iC1 ASP 37 H -0.15 0.34 -0.41 -0.55 8.40 7.63 2x4iC1 ASP 37 HA -0.07 0.03 0.51 -0.75 4.63 4.35 2x4iC1 ASP 37 HB2 -0.08 0.14 0.10 -0.04 2.71 2.82 2x4iC1 ASP 37 HB3 -0.09 0.05 0.21 -0.04 2.70 2.83 2x4iC1 ASN 38 H -0.03 0.55 0.02 -0.55 8.53 8.53 2x4iC1 ASN 38 HA -0.06 0.10 0.47 -0.75 4.76 4.52 2x4iC1 ASN 38 HB2 -0.04 -0.15 0.13 -0.04 2.88 2.78 2x4iC1 ASN 38 HB3 -0.05 0.21 -0.19 -0.04 2.79 2.72 2x4iC1 ASN 38 HD21 -0.06 0.05 -0.07 -0.04 7.03 6.92 2x4iC1 ASN 38 HD22 -0.08 0.07 -0.24 -0.04 7.74 7.45 2x4iC1 GLU 39 H -0.04 0.14 0.16 -0.55 8.60 8.32 2x4iC1 GLU 39 HA -0.04 0.14 0.28 -0.75 4.29 3.92 2x4iC1 GLU 39 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.11 2x4iC1 GLU 39 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 2x4iC1 GLU 39 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 2x4iC1 GLU 39 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 2x4iC1 ASP 40 H -0.02 0.01 -0.13 -0.55 8.40 7.71 2x4iC1 ASP 40 HA -0.03 0.15 0.42 -0.75 4.63 4.43 2x4iC1 ASP 40 HB2 -0.03 0.00 0.02 -0.04 2.71 2.66 2x4iC1 ASP 40 HB3 -0.04 0.04 0.11 -0.04 2.70 2.76 2x4iC1 ILE 41 H 0.00 0.09 -0.27 -0.55 8.25 7.53 2x4iC1 ILE 41 HA -0.05 0.16 0.48 -0.75 4.18 4.02 2x4iC1 ILE 41 HB -0.00 0.00 0.02 -0.04 1.89 1.87 2x4iC1 ILE 41 HG12 -0.00 -0.10 -0.36 -0.04 1.49 0.99 2x4iC1 ILE 41 HG13 0.01 0.05 -0.30 -0.04 1.21 0.92 2x4iC1 ILE 41 HG23 0.18 0.08 -0.00 -0.04 0.93 1.14 2x4iC1 ILE 41 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.66 2x4iC1 ILE 42 H -0.12 0.64 0.49 -0.55 8.25 8.70 2x4iC1 ILE 42 HA 0.01 0.14 0.80 -0.75 4.18 4.38 2x4iC1 ILE 42 HB -0.36 -0.07 0.23 -0.04 1.89 1.65 2x4iC1 ILE 42 HG12 -0.07 -0.01 0.02 -0.04 1.49 1.39 2x4iC1 ILE 42 HG13 -0.15 0.20 -0.03 -0.04 1.21 1.19 2x4iC1 ILE 42 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.89 2x4iC1 ILE 42 HD13 -0.41 -0.03 0.03 -0.04 0.88 0.43 2x4iC1 ASN 43 H 0.07 0.24 0.20 -0.55 8.53 8.50 2x4iC1 ASN 43 HA -0.05 -0.01 0.69 -0.75 4.76 4.64 2x4iC1 ASN 43 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 2x4iC1 ASN 43 HB3 0.08 0.07 0.22 -0.04 2.79 3.12 2x4iC1 ASN 43 HD21 -0.16 -0.06 0.02 -0.04 7.03 6.79 2x4iC1 ASN 43 HD22 -0.17 0.06 0.16 -0.04 7.74 7.76 2x4iC1 SER 44 H 0.02 0.56 0.43 -0.55 8.46 8.92 2x4iC1 SER 44 HA 0.03 0.43 0.95 -0.75 4.49 5.15 2x4iC1 SER 44 HB2 0.02 -0.02 0.36 -0.04 3.95 4.27 2x4iC1 SER 44 HB3 0.09 0.02 0.03 -0.04 3.93 4.03 2x4iC1 ILE 45 H -0.02 0.13 0.03 -0.55 8.25 7.84 2x4iC1 ILE 45 HA -0.03 0.04 0.81 -0.75 4.18 4.26 2x4iC1 ILE 45 HB -0.03 0.05 0.03 -0.04 1.89 1.90 2x4iC1 ILE 45 HG12 0.02 -0.10 -0.18 -0.04 1.49 1.19 2x4iC1 ILE 45 HG13 -0.01 0.05 -0.22 -0.04 1.21 0.98 2x4iC1 ILE 45 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 2x4iC1 ILE 45 HD13 0.04 0.05 -0.18 -0.04 0.88 0.75 2x4iC1 GLY 46 H -0.10 0.10 0.14 -0.55 8.43 8.03 2x4iC1 GLY 46 HA2 0.01 0.10 0.47 -0.51 4.01 4.09 2x4iC1 GLY 46 HA3 -0.04 0.06 0.17 -0.51 4.01 3.69 2x4iC1 HIS 47 H -0.06 0.04 0.05 -0.55 8.41 7.89 2x4iC1 HIS 47 HA 0.02 0.19 0.79 -0.75 4.63 4.88 2x4iC1 HIS 47 HB2 0.03 -0.02 0.12 -0.04 3.26 3.35 2x4iC1 HIS 47 HB3 0.02 -0.05 0.02 -0.04 3.20 3.15 2x4iC1 HIS 47 HD2 0.02 0.08 -0.08 -0.04 6.97 6.94 2x4iC1 HIS 47 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 2x4iC1 ASP 48 H 0.10 0.23 0.16 -0.55 8.40 8.35 2x4iC1 ASP 48 HA 0.08 0.10 0.32 -0.75 4.63 4.38 2x4iC1 ASP 48 HB2 0.06 0.08 0.14 -0.04 2.71 2.94 2x4iC1 ASP 48 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 2x4iC1 SER 49 H 0.05 0.11 -0.06 -0.55 8.46 8.01 2x4iC1 SER 49 HA 0.04 0.14 0.36 -0.75 4.49 4.28 2x4iC1 SER 49 HB2 0.02 0.10 -0.01 -0.04 3.95 4.03 2x4iC1 SER 49 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 2x4iC1 THR 50 H 0.11 0.04 -0.50 -0.55 8.28 7.38 2x4iC1 THR 50 HA 0.08 0.11 0.45 -0.75 4.39 4.28 2x4iC1 THR 50 HB 0.09 0.12 0.02 -0.04 4.32 4.51 2x4iC1 THR 50 HG23 0.08 0.01 -0.12 -0.04 1.22 1.14 2x4iC1 ILE 51 H 0.09 0.41 -0.13 -0.55 8.25 8.06 2x4iC1 ILE 51 HA 0.09 -0.01 0.18 -0.75 4.18 3.68 2x4iC1 ILE 51 HB 0.08 0.04 0.10 -0.04 1.89 2.07 2x4iC1 ILE 51 HG12 0.06 0.02 -0.21 -0.04 1.49 1.32 2x4iC1 ILE 51 HG13 0.08 -0.06 -0.36 -0.04 1.21 0.83 2x4iC1 ILE 51 HG23 0.12 -0.04 -0.31 -0.04 0.93 0.67 2x4iC1 ILE 51 HD13 0.06 -0.00 -0.22 -0.04 0.88 0.68 2x4iC1 GLN 52 H 0.07 0.66 -0.18 -0.55 8.47 8.48 2x4iC1 GLN 52 HA 0.07 0.06 0.50 -0.75 4.36 4.24 2x4iC1 GLN 52 HB2 0.05 0.08 0.08 -0.04 2.15 2.32 2x4iC1 GLN 52 HB3 0.05 -0.06 -0.05 -0.04 2.02 1.92 2x4iC1 GLN 52 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.38 2x4iC1 GLN 52 HG3 0.06 0.01 -0.04 -0.04 2.39 2.38 2x4iC1 GLN 52 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.87 2x4iC1 GLN 52 HE22 0.04 0.00 -0.07 -0.04 7.69 7.62 2x4iC1 LEU 53 H 0.07 0.47 -0.20 -0.55 8.37 8.17 2x4iC1 LEU 53 HA 0.07 -0.01 0.39 -0.75 4.35 4.05 2x4iC1 LEU 53 HB2 0.06 0.05 0.16 -0.04 1.64 1.87 2x4iC1 LEU 53 HB3 0.09 0.10 0.18 -0.04 1.64 1.97 2x4iC1 LEU 53 HG 0.11 -0.03 -0.17 -0.04 1.64 1.50 2x4iC1 LEU 53 HD13 0.05 -0.00 0.08 -0.04 0.93 1.02 2x4iC1 LEU 53 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2x4iC1 ILE 54 H 0.12 0.49 -0.20 -0.55 8.25 8.11 2x4iC1 ILE 54 HA 0.18 0.07 0.54 -0.75 4.18 4.22 2x4iC1 ILE 54 HB 0.24 -0.01 -0.04 -0.04 1.89 2.04 2x4iC1 ILE 54 HG12 0.14 0.13 0.03 -0.04 1.49 1.75 2x4iC1 ILE 54 HG13 0.25 0.00 -0.17 -0.04 1.21 1.25 2x4iC1 ILE 54 HG23 0.22 0.02 -0.08 -0.04 0.93 1.06 2x4iC1 ILE 54 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.61 2x4iC1 ASN 55 H 0.14 0.53 -0.13 -0.55 8.53 8.52 2x4iC1 ASN 55 HA 0.11 -0.12 0.40 -0.75 4.76 4.40 2x4iC1 ASN 55 HB2 0.09 0.05 0.19 -0.04 2.88 3.16 2x4iC1 ASN 55 HB3 0.06 0.04 0.02 -0.04 2.79 2.87 2x4iC1 ASN 55 HD21 0.11 0.25 0.08 -0.04 7.03 7.43 2x4iC1 ASN 55 HD22 0.08 -0.06 -0.04 -0.04 7.74 7.68 2x4iC1 SER 56 H 0.08 0.47 -0.35 -0.55 8.46 8.11 2x4iC1 SER 56 HA 0.04 0.07 0.56 -0.75 4.49 4.40 2x4iC1 SER 56 HB2 0.05 0.06 0.05 -0.04 3.95 4.07 2x4iC1 SER 56 HB3 0.06 0.09 0.10 -0.04 3.93 4.13 2x4iC1 LEU 57 H 0.08 0.44 -0.02 -0.55 8.37 8.32 2x4iC1 LEU 57 HA 0.05 0.06 0.37 -0.75 4.35 4.07 2x4iC1 LEU 57 HB2 0.10 0.05 0.12 -0.04 1.64 1.87 2x4iC1 LEU 57 HB3 0.07 -0.08 0.02 -0.04 1.64 1.61 2x4iC1 LEU 57 HG 0.08 -0.00 0.05 -0.04 1.64 1.72 2x4iC1 LEU 57 HD13 0.17 0.01 -0.02 -0.04 0.93 1.05 2x4iC1 LEU 57 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 2x4iC1 CYS 58 H 0.07 0.41 -0.24 -0.55 8.50 8.18 2x4iC1 CYS 58 HA 0.01 0.16 0.85 -0.75 4.58 4.84 2x4iC1 CYS 58 HB2 0.07 0.09 -0.01 -0.04 2.97 3.08 2x4iC1 CYS 58 HB3 -0.01 0.00 0.11 -0.04 2.97 3.03 2x4iC1 GLY 59 H 0.03 0.19 -0.40 -0.55 8.43 7.71 2x4iC1 GLY 59 HA2 0.00 0.12 0.36 -0.51 4.01 3.99 2x4iC1 GLY 59 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.76 2x4iC1 THR 60 H 0.02 0.01 -0.16 -0.55 8.28 7.61 2x4iC1 THR 60 HA -0.12 0.20 0.64 -0.75 4.39 4.35 2x4iC1 THR 60 HB -0.46 -0.09 0.01 -0.04 4.32 3.73 2x4iC1 THR 60 HG23 -0.03 0.05 -0.22 -0.04 1.22 0.98 2x4iC1 THR 61 H -0.38 0.18 -0.01 -0.55 8.28 7.51 2x4iC1 THR 61 HA -0.07 0.21 0.82 -0.75 4.39 4.60 2x4iC1 THR 61 HB -0.08 -0.01 0.09 -0.04 4.32 4.28 2x4iC1 THR 61 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.96 2x4iC1 PHE 62 H 0.06 0.12 -0.10 -0.55 8.34 7.87 2x4iC1 PHE 62 HA 0.01 0.19 0.83 -0.75 4.62 4.89 2x4iC1 PHE 62 HB2 0.03 -0.03 -0.02 -0.04 3.15 3.08 2x4iC1 PHE 62 HB3 0.02 0.06 -0.02 -0.04 3.06 3.08 2x4iC1 PHE 62 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.20 2x4iC1 PHE 62 HE2 -0.05 0.06 -0.09 -0.04 7.38 7.26 2x4iC1 PHE 62 HZ -0.09 0.37 0.02 -0.04 7.32 7.57 2x4iC1 GLN 63 H 0.19 0.25 0.15 -0.55 8.47 8.52 2x4iC1 GLN 63 HA 0.09 0.12 0.78 -0.75 4.36 4.59 2x4iC1 GLN 63 HB2 0.07 0.06 -0.07 -0.04 2.15 2.16 2x4iC1 GLN 63 HB3 0.05 -0.02 0.04 -0.04 2.02 2.06 2x4iC1 GLN 63 HG2 0.04 0.05 -0.30 -0.04 2.40 2.15 2x4iC1 GLN 63 HG3 0.05 0.02 -0.08 -0.04 2.39 2.33 2x4iC1 GLN 63 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2x4iC1 GLN 63 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2x4iC1 LYS 64 H 0.07 0.07 0.05 -0.55 8.42 8.06 2x4iC1 LYS 64 HA 0.06 0.17 0.39 -0.75 4.32 4.19 2x4iC1 LYS 64 HB2 0.05 0.08 -0.02 -0.04 1.87 1.93 2x4iC1 LYS 64 HB3 0.06 -0.09 -0.22 -0.04 1.79 1.50 2x4iC1 LYS 64 HG2 0.06 -0.03 0.07 -0.04 1.46 1.51 2x4iC1 LYS 64 HG3 0.05 0.02 0.12 -0.04 1.46 1.61 2x4iC1 LYS 64 HD2 0.06 0.10 0.04 -0.04 1.69 1.84 2x4iC1 LYS 64 HD3 0.05 -0.07 0.04 -0.04 1.68 1.66 2x4iC1 LYS 64 HE2 0.04 0.01 0.04 -0.04 2.99 3.03 2x4iC1 LYS 64 HE3 0.04 0.03 0.03 -0.04 2.99 3.04 2x4iC1 ASN 65 H 0.04 0.43 0.05 -0.55 8.53 8.50 2x4iC1 ASN 65 HA 0.03 0.04 0.64 -0.75 4.76 4.71 2x4iC1 ASN 65 HB2 0.05 0.03 -0.24 -0.04 2.88 2.68 2x4iC1 ASN 65 HB3 0.05 0.04 0.09 -0.04 2.79 2.93 2x4iC1 ASN 65 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.98 2x4iC1 ASN 65 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 2x4iC1 ARG 66 H 0.02 0.09 -0.01 -0.55 8.46 8.00 2x4iC1 ARG 66 HA 0.00 0.08 0.41 -0.75 4.34 4.07 2x4iC1 ARG 66 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 2x4iC1 ARG 66 HB3 0.00 0.03 -0.08 -0.04 1.80 1.70 2x4iC1 ARG 66 HG2 -0.03 0.05 0.02 -0.04 1.67 1.67 2x4iC1 ARG 66 HG3 -0.03 -0.12 -0.05 -0.04 1.67 1.43 2x4iC1 ARG 66 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.10 2x4iC1 ARG 66 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 2x4iC1 VAL 67 H 0.01 0.27 0.30 -0.55 8.24 8.27 2x4iC1 VAL 67 HA 0.02 0.11 0.46 -0.75 4.13 3.97 2x4iC1 VAL 67 HB 0.07 -0.05 -0.10 -0.04 2.12 2.00 2x4iC1 VAL 67 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 2x4iC1 VAL 67 HG23 0.06 0.08 -0.20 -0.04 0.95 0.85 2x4iC1 GLU 68 H 0.01 0.18 0.06 -0.55 8.60 8.30 2x4iC1 GLU 68 HA -0.03 0.08 0.76 -0.75 4.29 4.35 2x4iC1 GLU 68 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 2x4iC1 GLU 68 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 2x4iC1 GLU 68 HG2 -0.02 0.08 -0.19 -0.04 2.34 2.16 2x4iC1 GLU 68 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.25 2x4iC1 ILE 69 H -0.08 0.16 0.12 -0.55 8.25 7.90 2x4iC1 ILE 69 HA -0.13 0.16 0.70 -0.75 4.18 4.16 2x4iC1 ILE 69 HB -0.96 0.01 -0.06 -0.04 1.89 0.83 2x4iC1 ILE 69 HG12 -0.13 -0.02 0.12 -0.04 1.49 1.42 2x4iC1 ILE 69 HG13 -0.25 -0.04 -0.09 -0.04 1.21 0.79 2x4iC1 ILE 69 HG23 0.01 0.04 -0.15 -0.04 0.93 0.78 2x4iC1 ILE 69 HD13 -0.15 0.00 -0.06 -0.04 0.88 0.64 2x4iC1 LYS 70 H -0.15 0.20 0.11 -0.55 8.42 8.03 2x4iC1 LYS 70 HA -0.08 0.32 0.93 -0.75 4.32 4.73 2x4iC1 LYS 70 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.86 2x4iC1 LYS 70 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.71 2x4iC1 LYS 70 HG2 -0.04 -0.03 -0.44 -0.04 1.46 0.91 2x4iC1 LYS 70 HG3 -0.01 -0.06 -0.08 -0.04 1.46 1.27 2x4iC1 LYS 70 HD2 -0.00 -0.06 -0.09 -0.04 1.69 1.49 2x4iC1 LYS 70 HD3 -0.02 0.18 -0.02 -0.04 1.68 1.78 2x4iC1 LYS 70 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.87 2x4iC1 LYS 70 HE3 -0.01 -0.11 -0.07 -0.04 2.99 2.77 2x4iC1 LEU 71 H -0.07 0.60 0.13 -0.55 8.37 8.48 2x4iC1 LEU 71 HA -0.02 0.06 0.43 -0.75 4.35 4.06 2x4iC1 LEU 71 HB2 -0.00 -0.05 -0.10 -0.04 1.64 1.45 2x4iC1 LEU 71 HB3 0.00 0.04 -0.10 -0.04 1.64 1.54 2x4iC1 LEU 71 HG -0.10 -0.00 -0.17 -0.04 1.64 1.33 2x4iC1 LEU 71 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.81 2x4iC1 LEU 71 HD23 -0.13 0.01 -0.22 -0.04 0.89 0.51 2x4iC1 GLU 72 H 0.04 0.18 0.22 -0.55 8.60 8.50 2x4iC1 GLU 72 HA -0.04 0.09 0.86 -0.75 4.29 4.45 2x4iC1 GLU 72 HB2 0.03 0.05 0.09 -0.04 2.09 2.21 2x4iC1 GLU 72 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.08 2x4iC1 GLU 72 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2x4iC1 GLU 72 HG3 0.01 0.08 -0.24 -0.04 2.34 2.14 2x4iC1 LYS 73 H -0.03 0.10 0.13 -0.55 8.42 8.07 2x4iC1 LYS 73 HA -0.02 -0.06 0.32 -0.75 4.32 3.81 2x4iC1 LYS 73 HB2 -0.02 0.00 0.15 -0.04 1.87 1.96 2x4iC1 LYS 73 HB3 -0.01 0.09 -0.04 -0.04 1.79 1.79 2x4iC1 LYS 73 HG2 -0.02 -0.10 0.07 -0.04 1.46 1.37 2x4iC1 LYS 73 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 2x4iC1 LYS 73 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 2x4iC1 LYS 73 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2x4iC1 LYS 73 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 2x4iC1 LYS 73 HE3 -0.03 0.00 0.03 -0.04 2.99 2.96 2x4iC1 GLU 74 H -0.01 0.39 0.24 -0.55 8.60 8.67 2x4iC1 GLU 74 HA -0.01 0.05 0.43 -0.75 4.29 4.01 2x4iC1 GLU 74 HB2 0.00 0.25 0.11 -0.04 2.09 2.41 2x4iC1 GLU 74 HB3 0.00 -0.01 0.19 -0.04 1.99 2.13 2x4iC1 GLU 74 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.35 2x4iC1 GLU 74 HG3 -0.00 -0.11 -0.19 -0.04 2.34 1.99 2x4iC1 ASP 75 H 0.02 0.46 -0.28 -0.55 8.40 8.04 2x4iC1 ASP 75 HA 0.05 0.21 0.81 -0.75 4.63 4.94 2x4iC1 ASP 75 HB2 0.08 -0.05 0.15 -0.04 2.71 2.85 2x4iC1 ASP 75 HB3 0.21 0.03 0.08 -0.04 2.70 2.98 2x4iC1 LYS 76 H 0.07 0.51 0.47 -0.55 8.42 8.91 2x4iC1 LYS 76 HA -0.06 0.23 1.12 -0.75 4.32 4.85 2x4iC1 LYS 76 HB2 0.04 -0.01 0.13 -0.04 1.87 1.98 2x4iC1 LYS 76 HB3 -0.16 -0.02 -0.01 -0.04 1.79 1.56 2x4iC1 LYS 76 HG2 -0.07 -0.04 -0.04 -0.04 1.46 1.27 2x4iC1 LYS 76 HG3 -0.01 0.09 -0.28 -0.04 1.46 1.22 2x4iC1 LYS 76 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2x4iC1 LYS 76 HD3 0.05 0.02 -0.06 -0.04 1.68 1.66 2x4iC1 LYS 76 HE2 0.21 0.00 -0.08 -0.04 2.99 3.08 2x4iC1 LYS 76 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2x4iC1 LEU 77 H -0.14 0.88 0.41 -0.55 8.37 8.97 2x4iC1 LEU 77 HA 0.12 0.19 0.97 -0.75 4.35 4.88 2x4iC1 LEU 77 HB2 0.06 0.00 -0.10 -0.04 1.64 1.56 2x4iC1 LEU 77 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 2x4iC1 LEU 77 HG 0.09 -0.03 -0.49 -0.04 1.64 1.17 2x4iC1 LEU 77 HD13 0.14 0.02 -0.17 -0.04 0.93 0.88 2x4iC1 LEU 77 HD23 0.15 0.02 -0.10 -0.04 0.89 0.91 2x4iC1 TYR 78 H 0.23 0.66 0.31 -0.55 8.29 8.95 2x4iC1 TYR 78 HA 0.18 0.23 1.05 -0.75 4.56 5.27 2x4iC1 TYR 78 HB2 0.02 0.06 0.18 -0.04 3.06 3.27 2x4iC1 TYR 78 HB3 0.16 -0.00 0.02 -0.04 2.98 3.12 2x4iC1 TYR 78 HD2 0.09 0.07 -0.07 -0.04 7.15 7.19 2x4iC1 TYR 78 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.69 2x4iC1 VAL 79 H 0.39 0.56 0.26 -0.55 8.24 8.90 2x4iC1 VAL 79 HA 0.26 0.35 0.99 -0.75 4.13 4.97 2x4iC1 VAL 79 HB 0.29 -0.06 -0.07 -0.04 2.12 2.23 2x4iC1 VAL 79 HG13 0.16 -0.04 -0.59 -0.04 0.97 0.45 2x4iC1 VAL 79 HG23 0.14 -0.02 -0.51 -0.04 0.95 0.52 2x4iC1 VAL 80 H 0.20 0.36 0.27 -0.55 8.24 8.52 2x4iC1 VAL 80 HA -0.02 0.31 1.13 -0.75 4.13 4.80 2x4iC1 VAL 80 HB -0.07 -0.02 0.05 -0.04 2.12 2.03 2x4iC1 VAL 80 HG13 0.14 -0.01 0.05 -0.04 0.97 1.11 2x4iC1 VAL 80 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 2x4iC1 GLN 81 H -0.10 0.66 0.33 -0.55 8.47 8.82 2x4iC1 GLN 81 HA 0.03 0.19 0.90 -0.75 4.36 4.73 2x4iC1 GLN 81 HB2 0.11 -0.03 0.00 -0.04 2.15 2.19 2x4iC1 GLN 81 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 2x4iC1 GLN 81 HG2 0.08 0.27 -0.12 -0.04 2.40 2.59 2x4iC1 GLN 81 HG3 0.22 -0.07 -0.32 -0.04 2.39 2.18 2x4iC1 GLN 81 HE21 -0.04 -0.03 -0.00 -0.04 6.97 6.86 2x4iC1 GLN 81 HE22 0.02 0.05 0.02 -0.04 7.69 7.74 2x4iC1 ILE 82 H 0.00 0.19 0.09 -0.55 8.25 7.99 2x4iC1 ILE 82 HA -0.07 0.27 0.80 -0.75 4.18 4.43 2x4iC1 ILE 82 HB 0.00 -0.03 0.08 -0.04 1.89 1.91 2x4iC1 ILE 82 HG12 0.02 -0.05 -0.11 -0.04 1.49 1.31 2x4iC1 ILE 82 HG13 0.02 -0.02 -0.06 -0.04 1.21 1.10 2x4iC1 ILE 82 HG23 -0.01 0.02 -0.00 -0.04 0.93 0.89 2x4iC1 ILE 82 HD13 -0.02 0.05 -0.36 -0.04 0.88 0.52 2x4iC1 LEU 92 HA 0.01 -0.02 0.21 -0.75 4.35 3.80 2x4iC1 LEU 92 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 2x4iC1 LEU 92 HB3 0.02 0.00 -0.07 -0.04 1.64 1.56 2x4iC1 LEU 92 HG 0.03 -0.10 0.10 -0.04 1.64 1.62 2x4iC1 LEU 92 HD13 0.03 0.01 0.10 -0.04 0.93 1.03 2x4iC1 LEU 92 HD23 0.01 -0.00 0.08 -0.04 0.89 0.94 2x4iC1 THR 93 H 0.02 0.14 0.02 -0.55 8.28 7.92 2x4iC1 THR 93 HA 0.02 0.04 0.36 -0.75 4.39 4.05 2x4iC1 THR 93 HB 0.01 0.03 0.32 -0.04 4.32 4.64 2x4iC1 THR 93 HG23 0.01 -0.03 0.10 -0.04 1.22 1.25 2x4iC1 LEU 94 H 0.02 0.17 0.12 -0.55 8.37 8.12 2x4iC1 LEU 94 HA 0.02 0.09 0.24 -0.75 4.35 3.95 2x4iC1 LEU 94 HB2 0.01 -0.05 0.13 -0.04 1.64 1.70 2x4iC1 LEU 94 HB3 0.02 0.08 0.01 -0.04 1.64 1.70 2x4iC1 LEU 94 HG 0.02 -0.07 0.11 -0.04 1.64 1.65 2x4iC1 LEU 94 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2x4iC1 LEU 94 HD23 0.02 0.02 0.01 -0.04 0.89 0.91 2x4iC1 GLU 95 H 0.01 0.06 -0.18 -0.55 8.60 7.94 2x4iC1 GLU 95 HA 0.01 0.08 0.23 -0.75 4.29 3.85 2x4iC1 GLU 95 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 2x4iC1 GLU 95 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 2x4iC1 GLU 95 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 2x4iC1 GLU 95 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2x4iC1 GLU 96 H 0.01 0.13 -0.21 -0.55 8.60 7.99 2x4iC1 GLU 96 HA 0.01 0.01 0.39 -0.75 4.29 3.94 2x4iC1 GLU 96 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 2x4iC1 GLU 96 HB3 0.01 0.21 -0.09 -0.04 1.99 2.09 2x4iC1 GLU 96 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 2x4iC1 GLU 96 HG3 0.01 -0.00 -0.32 -0.04 2.34 1.99 2x4iC1 ILE 97 H 0.02 0.44 -0.27 -0.55 8.25 7.88 2x4iC1 ILE 97 HA 0.03 -0.01 0.27 -0.75 4.18 3.72 2x4iC1 ILE 97 HB 0.03 0.11 0.04 -0.04 1.89 2.03 2x4iC1 ILE 97 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.43 2x4iC1 ILE 97 HG13 0.03 0.04 -0.10 -0.04 1.21 1.14 2x4iC1 ILE 97 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 2x4iC1 ILE 97 HD13 0.04 -0.03 -0.25 -0.04 0.88 0.60 2x4iC1 LEU 98 H 0.02 0.40 -0.29 -0.55 8.37 7.96 2x4iC1 LEU 98 HA 0.03 0.02 0.49 -0.75 4.35 4.13 2x4iC1 LEU 98 HB2 0.02 0.17 0.13 -0.04 1.64 1.91 2x4iC1 LEU 98 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 2x4iC1 LEU 98 HG 0.02 0.00 -0.00 -0.04 1.64 1.62 2x4iC1 LEU 98 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 2x4iC1 LEU 98 HD23 0.02 -0.01 0.05 -0.04 0.89 0.91 2x4iC1 LYS 99 H 0.01 0.47 -0.31 -0.55 8.42 8.03 2x4iC1 LYS 99 HA 0.00 0.01 0.27 -0.75 4.32 3.85 2x4iC1 LYS 99 HB2 0.00 0.13 0.12 -0.04 1.87 2.09 2x4iC1 LYS 99 HB3 0.00 -0.08 0.09 -0.04 1.79 1.76 2x4iC1 LYS 99 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.36 2x4iC1 LYS 99 HG3 0.01 0.15 0.13 -0.04 1.46 1.71 2x4iC1 LYS 99 HD2 0.00 -0.00 0.03 -0.04 1.69 1.69 2x4iC1 LYS 99 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2x4iC1 LYS 99 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 2x4iC1 LYS 99 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 2x4iC1 LYS 105 HA -0.04 -0.07 0.21 -0.75 4.32 3.67 2x4iC1 LYS 105 HB2 -0.03 0.04 -0.61 -0.04 1.87 1.23 2x4iC1 LYS 105 HB3 -0.04 0.03 -1.33 -0.04 1.79 0.41 2x4iC1 LYS 105 HG2 -0.03 -0.11 -0.18 -0.04 1.46 1.10 2x4iC1 LYS 105 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.33 2x4iC1 LYS 105 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 2x4iC1 LYS 105 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.62 2x4iC1 LYS 105 HE2 -0.02 0.05 -0.16 -0.04 2.99 2.83 2x4iC1 LYS 105 HE3 -0.01 -0.08 -0.10 -0.04 2.99 2.76 2x4iC1 VAL 106 H -0.13 0.22 0.27 -0.55 8.24 8.05 2x4iC1 VAL 106 HA -0.19 0.17 1.07 -0.75 4.13 4.43 2x4iC1 VAL 106 HB -0.46 0.01 0.10 -0.04 2.12 1.73 2x4iC1 VAL 106 HG13 -0.07 -0.01 -0.01 -0.04 0.97 0.84 2x4iC1 VAL 106 HG23 -0.21 -0.01 0.04 -0.04 0.95 0.73 2x4iC1 GLN 107 H -0.40 0.60 0.34 -0.55 8.47 8.47 2x4iC1 GLN 107 HA -0.63 0.16 0.78 -0.75 4.36 3.92 2x4iC1 GLN 107 HB2 -0.09 -0.07 -0.03 -0.04 2.15 1.92 2x4iC1 GLN 107 HB3 -0.61 -0.00 0.02 -0.04 2.02 1.38 2x4iC1 GLN 107 HG2 -0.21 0.09 -0.01 -0.04 2.40 2.22 2x4iC1 GLN 107 HG3 -0.14 0.01 -0.57 -0.04 2.39 1.64 2x4iC1 GLN 107 HE21 0.22 -0.02 -0.08 -0.04 6.97 7.05 2x4iC1 GLN 107 HE22 0.21 -0.04 -0.11 -0.04 7.69 7.71 2x4iC1 PHE 108 H -0.55 0.29 0.26 -0.55 8.34 7.78 2x4iC1 PHE 108 HA -0.31 0.34 1.13 -0.75 4.62 5.02 2x4iC1 PHE 108 HB2 -0.19 0.22 0.03 -0.04 3.15 3.16 2x4iC1 PHE 108 HB3 -0.32 0.00 0.00 -0.04 3.06 2.70 2x4iC1 PHE 108 HD2 -0.68 0.03 -0.07 -0.04 7.28 6.53 2x4iC1 PHE 108 HE2 -0.25 -0.03 -0.06 -0.04 7.38 6.99 2x4iC1 PHE 108 HZ -0.12 0.05 -0.07 -0.04 7.32 7.14 2x4iC1 PHE 109 H 0.28 0.65 0.41 -0.55 8.34 9.13 2x4iC1 PHE 109 HA 0.10 0.24 1.17 -0.75 4.62 5.37 2x4iC1 PHE 109 HB2 0.06 -0.06 -0.00 -0.04 3.15 3.10 2x4iC1 PHE 109 HB3 0.02 0.02 -0.00 -0.04 3.06 3.06 2x4iC1 PHE 109 HD2 0.01 0.05 -0.28 -0.04 7.28 7.01 2x4iC1 PHE 109 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.16 2x4iC1 PHE 109 HZ -0.03 0.02 -0.10 -0.04 7.32 7.17 2x4iC1 GLU 110 H 0.17 0.67 0.37 -0.55 8.60 9.27 2x4iC1 GLU 110 HA -0.18 0.23 0.96 -0.75 4.29 4.54 2x4iC1 GLU 110 HB2 0.11 -0.00 -0.03 -0.04 2.09 2.12 2x4iC1 GLU 110 HB3 0.03 -0.06 0.11 -0.04 1.99 2.03 2x4iC1 GLU 110 HG2 -0.16 -0.02 -0.39 -0.04 2.34 1.73 2x4iC1 GLU 110 HG3 -0.62 0.05 -0.08 -0.04 2.34 1.65 2x4iC1 ILE 111 H -0.23 0.90 0.34 -0.55 8.25 8.71 2x4iC1 ILE 111 HA -0.16 0.37 1.17 -0.75 4.18 4.81 2x4iC1 ILE 111 HB -0.21 -0.05 0.12 -0.04 1.89 1.71 2x4iC1 ILE 111 HG12 -0.17 0.05 -0.29 -0.04 1.49 1.03 2x4iC1 ILE 111 HG13 -0.10 0.01 -0.26 -0.04 1.21 0.82 2x4iC1 ILE 111 HG23 -0.52 -0.01 -0.23 -0.04 0.93 0.13 2x4iC1 ILE 111 HD13 -0.52 -0.01 -0.16 -0.04 0.88 0.15 2x4iC1 ILE 112 H -0.12 0.64 0.33 -0.55 8.25 8.55 2x4iC1 ILE 112 HA -0.09 0.24 1.04 -0.75 4.18 4.62 2x4iC1 ILE 112 HB -0.06 -0.09 0.13 -0.04 1.89 1.83 2x4iC1 ILE 112 HG12 -0.09 0.06 -0.14 -0.04 1.49 1.28 2x4iC1 ILE 112 HG13 -0.10 -0.05 -0.25 -0.04 1.21 0.77 2x4iC1 ILE 112 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.75 2x4iC1 ILE 112 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 2x4iC1 VAL 113 H -0.04 0.67 0.25 -0.55 8.24 8.57 2x4iC1 VAL 113 HA -0.06 0.12 0.77 -0.75 4.13 4.21 2x4iC1 VAL 113 HB -0.02 0.11 0.10 -0.04 2.12 2.27 2x4iC1 VAL 113 HG13 -0.04 -0.05 -0.27 -0.04 0.97 0.57 2x4iC1 VAL 113 HG23 -0.04 -0.00 -0.17 -0.04 0.95 0.69 2x4iC1 ASP 114 H -0.03 1.02 0.34 -0.55 8.40 9.18 2x4iC1 ASP 114 HA -0.02 0.08 0.48 -0.75 4.63 4.42 2x4iC1 ASP 114 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.69 2x4iC1 ASP 114 HB3 -0.01 0.00 0.10 -0.04 2.70 2.75