============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 8 1.000 -2.012 4.483 9.114 -99.200 -91.000 PHE 10 1.000 6.034 9.542 7.011 -99.200 -91.000 PHE 15 1.000 5.114 14.242 14.616 -99.200 -91.000 PHE 21 1.000 8.045 -7.899 19.751 -99.200 -91.000 PHE 29 1.000 15.786 -2.850 13.215 -99.200 -91.000 HIS 43 0.900 19.164 1.148 4.333 -99.200 -91.000 HIS 46 0.900 19.001 1.284 15.053 -99.200 -91.000 PHE 48 1.000 20.964 -4.760 16.738 -99.200 -91.000 TYR 50 0.840 26.507 -5.397 7.034 -99.200 -91.000 TRP 69 1.040 22.734 1.091 -1.065 -99.200 -91.000 TRP6 69 1.020 20.776 1.703 0.113 -99.200 -91.000 PHE 78 1.000 22.875 -0.376 17.568 -99.200 -91.000 TYR 85 0.840 7.388 -2.786 20.652 -99.200 -91.000 PHE 86 1.000 11.778 -2.094 15.676 -99.200 -91.000 TYR 92 0.840 8.178 13.660 4.925 -99.200 -91.000 PHE 97 1.000 12.941 11.773 5.346 -99.200 -91.000 TYR 98 0.840 13.002 17.326 11.621 -99.200 -91.000 PHE 109 1.000 19.884 10.690 5.337 -99.200 -91.000 TYR 113 0.840 16.666 11.216 -3.244 -99.200 -91.000 PHE 117 1.000 1.907 10.209 -0.567 -99.200 -91.000 PHE 120 1.000 8.298 0.196 -0.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c1fA1 GLY 2 HA2 0.03 -0.07 0.24 -0.51 4.01 3.69 1c1fA1 GLY 2 HA3 0.04 -0.07 0.16 -0.51 4.01 3.64 1c1fA1 GLY 3 H 0.02 0.03 0.09 -0.55 8.43 8.03 1c1fA1 GLY 3 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1c1fA1 GLY 3 HA3 0.03 0.21 0.82 -0.51 4.01 4.56 1c1fA1 LEU 4 H -0.00 0.23 0.17 -0.55 8.37 8.22 1c1fA1 LEU 4 HA 0.00 0.18 0.83 -0.75 4.35 4.61 1c1fA1 LEU 4 HB2 -0.01 0.01 -0.04 -0.04 1.64 1.56 1c1fA1 LEU 4 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 1c1fA1 LEU 4 HG -0.04 0.03 -0.38 -0.04 1.64 1.21 1c1fA1 LEU 4 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.92 1c1fA1 LEU 4 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1c1fA1 GLN 5 H 0.01 0.20 0.08 -0.55 8.47 8.21 1c1fA1 GLN 5 HA 0.03 0.16 0.78 -0.75 4.36 4.57 1c1fA1 GLN 5 HB2 0.04 0.06 0.04 -0.04 2.15 2.25 1c1fA1 GLN 5 HB3 0.02 -0.03 0.16 -0.04 2.02 2.14 1c1fA1 GLN 5 HG2 0.05 -0.00 -0.03 -0.04 2.40 2.38 1c1fA1 GLN 5 HG3 0.04 -0.08 -0.23 -0.04 2.39 2.08 1c1fA1 GLN 5 HE21 0.11 0.08 0.04 -0.04 6.97 7.17 1c1fA1 GLN 5 HE22 0.08 -0.03 -0.01 -0.04 7.69 7.69 1c1fA1 VAL 6 H 0.01 0.31 0.07 -0.55 8.24 8.08 1c1fA1 VAL 6 HA -0.12 0.12 0.82 -0.75 4.13 4.21 1c1fA1 VAL 6 HB -0.14 0.05 0.18 -0.04 2.12 2.17 1c1fA1 VAL 6 HG13 -0.80 -0.03 -0.05 -0.04 0.97 0.04 1c1fA1 VAL 6 HG23 -0.16 0.04 -0.11 -0.04 0.95 0.68 1c1fA1 LYS 7 H -0.03 0.23 0.03 -0.55 8.42 8.10 1c1fA1 LYS 7 HA 0.06 0.10 0.15 -0.75 4.32 3.88 1c1fA1 LYS 7 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 1c1fA1 LYS 7 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 1c1fA1 LYS 7 HG2 0.05 0.03 -0.05 -0.04 1.46 1.45 1c1fA1 LYS 7 HG3 0.04 0.01 0.01 -0.04 1.46 1.47 1c1fA1 LYS 7 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1c1fA1 LYS 7 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.58 1c1fA1 LYS 7 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1c1fA1 LYS 7 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1c1fA1 ASN 8 H -0.03 0.02 -0.23 -0.55 8.53 7.74 1c1fA1 ASN 8 HA 0.10 0.10 0.19 -0.75 4.76 4.40 1c1fA1 ASN 8 HB2 0.02 -0.01 -0.04 -0.04 2.88 2.81 1c1fA1 ASN 8 HB3 0.16 0.03 0.05 -0.04 2.79 2.98 1c1fA1 ASN 8 HD21 0.03 0.00 -0.00 -0.04 7.03 7.02 1c1fA1 ASN 8 HD22 0.07 0.03 0.02 -0.04 7.74 7.81 1c1fA1 PHE 9 H 0.20 0.36 -0.46 -0.55 8.34 7.89 1c1fA1 PHE 9 HA 0.10 0.11 0.66 -0.75 4.62 4.73 1c1fA1 PHE 9 HB2 0.06 0.11 0.14 -0.04 3.15 3.43 1c1fA1 PHE 9 HB3 0.07 -0.02 -0.03 -0.04 3.06 3.04 1c1fA1 PHE 9 HD2 0.03 0.03 -0.26 -0.04 7.28 7.03 1c1fA1 PHE 9 HE2 0.01 0.04 -0.13 -0.04 7.38 7.27 1c1fA1 PHE 9 HZ 0.01 0.05 0.01 -0.04 7.32 7.35 1c1fA1 ASP 10 H 0.24 0.28 0.10 -0.55 8.40 8.47 1c1fA1 ASP 10 HA 0.50 0.16 0.82 -0.75 4.63 5.36 1c1fA1 ASP 10 HB2 0.19 -0.01 0.18 -0.04 2.71 3.02 1c1fA1 ASP 10 HB3 0.29 -0.03 -0.01 -0.04 2.70 2.90 1c1fA1 PHE 11 H 0.34 0.30 -0.06 -0.55 8.34 8.36 1c1fA1 PHE 11 HA 0.08 0.07 0.64 -0.75 4.62 4.66 1c1fA1 PHE 11 HB2 0.04 0.01 -0.00 -0.04 3.15 3.16 1c1fA1 PHE 11 HB3 -0.02 0.13 0.22 -0.04 3.06 3.35 1c1fA1 PHE 11 HD2 0.04 0.02 -0.05 -0.04 7.28 7.24 1c1fA1 PHE 11 HE2 0.08 0.08 -0.13 -0.04 7.38 7.37 1c1fA1 PHE 11 HZ 0.23 -0.06 -0.33 -0.04 7.32 7.11 1c1fA1 THR 12 H 0.14 0.35 0.05 -0.55 8.28 8.27 1c1fA1 THR 12 HA 0.07 0.26 0.88 -0.75 4.39 4.84 1c1fA1 THR 12 HB -0.01 0.01 0.16 -0.04 4.32 4.44 1c1fA1 THR 12 HG23 0.25 -0.02 -0.12 -0.04 1.22 1.29 1c1fA1 VAL 13 H -0.33 0.27 0.16 -0.55 8.24 7.80 1c1fA1 VAL 13 HA -1.08 0.19 0.54 -0.75 4.13 3.03 1c1fA1 VAL 13 HB -0.24 -0.01 0.22 -0.04 2.12 2.05 1c1fA1 VAL 13 HG13 -0.25 0.01 0.16 -0.04 0.97 0.85 1c1fA1 VAL 13 HG23 -0.41 0.01 0.02 -0.04 0.95 0.53 1c1fA1 GLY 14 H -0.43 0.25 0.36 -0.55 8.43 8.06 1c1fA1 GLY 14 HA2 -0.21 -0.05 0.38 -0.51 4.01 3.62 1c1fA1 GLY 14 HA3 -0.13 0.12 0.54 -0.51 4.01 4.03 1c1fA1 LYS 15 H -0.19 0.51 -0.13 -0.55 8.42 8.06 1c1fA1 LYS 15 HA 0.06 0.11 0.79 -0.75 4.32 4.53 1c1fA1 LYS 15 HB2 0.29 0.01 0.07 -0.04 1.87 2.19 1c1fA1 LYS 15 HB3 0.14 -0.12 0.07 -0.04 1.79 1.83 1c1fA1 LYS 15 HG2 0.02 0.09 -0.03 -0.04 1.46 1.50 1c1fA1 LYS 15 HG3 0.14 0.19 0.22 -0.04 1.46 1.97 1c1fA1 LYS 15 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 1c1fA1 LYS 15 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1c1fA1 LYS 15 HE2 0.08 0.05 0.06 -0.04 2.99 3.14 1c1fA1 LYS 15 HE3 0.06 -0.11 0.00 -0.04 2.99 2.90 1c1fA1 PHE 16 H 0.29 -0.05 0.19 -0.55 8.34 8.23 1c1fA1 PHE 16 HA 0.17 0.37 0.97 -0.75 4.62 5.38 1c1fA1 PHE 16 HB2 0.01 -0.14 0.17 -0.04 3.15 3.15 1c1fA1 PHE 16 HB3 0.03 0.04 -0.04 -0.04 3.06 3.04 1c1fA1 PHE 16 HD2 0.04 -0.04 -0.07 -0.04 7.28 7.17 1c1fA1 PHE 16 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 1c1fA1 PHE 16 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 1c1fA1 LEU 17 H 0.07 0.80 0.32 -0.55 8.37 9.01 1c1fA1 LEU 17 HA -0.20 0.28 1.09 -0.75 4.35 4.77 1c1fA1 LEU 17 HB2 -1.09 -0.02 0.03 -0.04 1.64 0.51 1c1fA1 LEU 17 HB3 -0.64 -0.02 0.19 -0.04 1.64 1.13 1c1fA1 LEU 17 HG -0.25 -0.02 -0.32 -0.04 1.64 1.02 1c1fA1 LEU 17 HD13 -0.31 0.04 -0.05 -0.04 0.93 0.57 1c1fA1 LEU 17 HD23 -0.59 -0.01 -0.09 -0.04 0.89 0.16 1c1fA1 THR 18 H -0.07 0.65 0.31 -0.55 8.28 8.62 1c1fA1 THR 18 HA 0.00 0.35 1.24 -0.75 4.39 5.23 1c1fA1 THR 18 HB -0.01 -0.08 0.07 -0.04 4.32 4.26 1c1fA1 THR 18 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 1c1fA1 VAL 19 H -0.00 0.61 0.36 -0.55 8.24 8.66 1c1fA1 VAL 19 HA -0.04 0.33 1.07 -0.75 4.13 4.73 1c1fA1 VAL 19 HB 0.05 0.01 0.08 -0.04 2.12 2.21 1c1fA1 VAL 19 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1c1fA1 VAL 19 HG23 0.15 0.01 0.01 -0.04 0.95 1.08 1c1fA1 GLY 20 H -0.15 0.60 0.39 -0.55 8.43 8.73 1c1fA1 GLY 20 HA2 -0.85 0.34 0.97 -0.51 4.01 3.97 1c1fA1 GLY 20 HA3 -0.32 -0.00 0.41 -0.51 4.01 3.58 1c1fA1 GLY 21 H -1.75 0.55 0.40 -0.55 8.43 7.09 1c1fA1 GLY 21 HA2 -0.29 -0.02 0.40 -0.51 4.01 3.60 1c1fA1 GLY 21 HA3 -0.42 0.25 0.71 -0.51 4.01 4.04 1c1fA1 PHE 22 H 0.10 0.46 0.29 -0.55 8.34 8.64 1c1fA1 PHE 22 HA 0.00 0.31 1.00 -0.75 4.62 5.18 1c1fA1 PHE 22 HB2 -0.01 -0.07 0.04 -0.04 3.15 3.06 1c1fA1 PHE 22 HB3 -0.00 0.17 -0.17 -0.04 3.06 3.01 1c1fA1 PHE 22 HD2 0.04 0.06 -0.17 -0.04 7.28 7.17 1c1fA1 PHE 22 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.33 1c1fA1 PHE 22 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.18 1c1fA1 ILE 23 H 0.07 0.74 0.19 -0.55 8.25 8.70 1c1fA1 ILE 23 HA -0.28 0.05 0.78 -0.75 4.18 3.98 1c1fA1 ILE 23 HB -0.08 -0.01 0.16 -0.04 1.89 1.92 1c1fA1 ILE 23 HG12 -0.90 -0.04 -0.09 -0.04 1.49 0.41 1c1fA1 ILE 23 HG13 -0.17 -0.02 -0.10 -0.04 1.21 0.87 1c1fA1 ILE 23 HG23 -0.37 0.06 -0.05 -0.04 0.93 0.53 1c1fA1 ILE 23 HD13 0.05 0.01 -0.14 -0.04 0.88 0.75 1c1fA1 ASN 24 H -0.12 0.54 0.16 -0.55 8.53 8.56 1c1fA1 ASN 24 HA -0.03 0.04 0.39 -0.75 4.76 4.41 1c1fA1 ASN 24 HB2 -0.08 -0.03 -0.02 -0.04 2.88 2.71 1c1fA1 ASN 24 HB3 -0.04 0.15 0.05 -0.04 2.79 2.91 1c1fA1 ASN 24 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 1c1fA1 ASN 24 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1c1fA1 ASN 25 H -0.04 0.10 0.14 -0.55 8.53 8.19 1c1fA1 ASN 25 HA -0.05 0.04 0.65 -0.75 4.76 4.65 1c1fA1 ASN 25 HB2 -0.02 0.01 0.06 -0.04 2.88 2.88 1c1fA1 ASN 25 HB3 -0.02 0.00 0.07 -0.04 2.79 2.80 1c1fA1 ASN 25 HD21 -0.00 0.08 0.02 -0.04 7.03 7.09 1c1fA1 ASN 25 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1c1fA1 SER 26 H -0.05 0.09 0.10 -0.55 8.46 8.05 1c1fA1 SER 26 HA -0.04 0.05 0.32 -0.75 4.49 4.07 1c1fA1 SER 26 HB2 -0.02 0.09 -0.03 -0.04 3.95 3.96 1c1fA1 SER 26 HB3 -0.01 0.01 0.10 -0.04 3.93 4.00 1c1fA1 PRO 27 HA -0.05 0.04 0.57 -0.51 4.44 4.49 1c1fA1 PRO 27 HB2 -0.26 -0.06 -0.14 -0.04 2.28 1.78 1c1fA1 PRO 27 HB3 -0.26 0.12 0.01 -0.04 2.02 1.85 1c1fA1 PRO 27 HG2 -0.85 -0.00 -0.07 -0.04 2.03 1.07 1c1fA1 PRO 27 HG3 -1.03 0.02 -0.03 -0.04 2.03 0.95 1c1fA1 PRO 27 HD2 -0.18 0.02 0.13 -0.04 3.68 3.61 1c1fA1 PRO 27 HD3 -0.22 0.23 -0.21 -0.04 3.65 3.41 1c1fA1 GLN 28 H 0.06 0.05 0.23 -0.55 8.47 8.27 1c1fA1 GLN 28 HA 0.15 0.27 0.81 -0.75 4.36 4.84 1c1fA1 GLN 28 HB2 0.10 0.04 0.16 -0.04 2.15 2.41 1c1fA1 GLN 28 HB3 0.13 -0.10 0.27 -0.04 2.02 2.28 1c1fA1 GLN 28 HG2 0.38 -0.08 0.01 -0.04 2.40 2.68 1c1fA1 GLN 28 HG3 0.21 0.34 0.24 -0.04 2.39 3.14 1c1fA1 GLN 28 HE21 0.07 -0.01 0.03 -0.04 6.97 7.01 1c1fA1 GLN 28 HE22 0.08 -0.03 0.06 -0.04 7.69 7.76 1c1fA1 ARG 29 H 0.13 0.19 0.31 -0.55 8.46 8.54 1c1fA1 ARG 29 HA 0.39 0.20 0.72 -0.75 4.34 4.91 1c1fA1 ARG 29 HB2 -0.10 0.08 -0.08 -0.04 1.90 1.76 1c1fA1 ARG 29 HB3 -0.07 0.05 -0.19 -0.04 1.80 1.55 1c1fA1 ARG 29 HG2 -0.07 -0.08 -0.12 -0.04 1.67 1.37 1c1fA1 ARG 29 HG3 -0.07 -0.04 -0.32 -0.04 1.67 1.20 1c1fA1 ARG 29 HD2 -0.41 0.01 -0.21 -0.04 3.22 2.57 1c1fA1 ARG 29 HD3 -1.07 0.03 -0.16 -0.04 3.22 1.98 1c1fA1 PHE 30 H 0.07 0.57 0.30 -0.55 8.34 8.73 1c1fA1 PHE 30 HA -0.01 0.12 0.58 -0.75 4.62 4.55 1c1fA1 PHE 30 HB2 -0.03 0.14 -0.05 -0.04 3.15 3.16 1c1fA1 PHE 30 HB3 -0.01 -0.05 -0.31 -0.04 3.06 2.65 1c1fA1 PHE 30 HD2 0.02 0.04 -0.21 -0.04 7.28 7.09 1c1fA1 PHE 30 HE2 -0.53 -0.00 -0.21 -0.04 7.38 6.60 1c1fA1 PHE 30 HZ -1.21 -0.00 -0.18 -0.04 7.32 5.88 1c1fA1 SER 31 H 0.03 0.64 0.28 -0.55 8.46 8.87 1c1fA1 SER 31 HA -0.49 0.40 1.25 -0.75 4.49 4.90 1c1fA1 SER 31 HB2 -0.39 0.04 -0.23 -0.04 3.95 3.33 1c1fA1 SER 31 HB3 -0.41 -0.04 -0.23 -0.04 3.93 3.20 1c1fA1 VAL 32 H -0.26 0.57 0.32 -0.55 8.24 8.32 1c1fA1 VAL 32 HA 0.02 0.20 0.93 -0.75 4.13 4.53 1c1fA1 VAL 32 HB -0.09 -0.03 0.11 -0.04 2.12 2.07 1c1fA1 VAL 32 HG13 0.01 0.01 -0.12 -0.04 0.97 0.82 1c1fA1 VAL 32 HG23 0.06 0.00 -0.12 -0.04 0.95 0.85 1c1fA1 ASN 33 H 0.03 0.66 0.29 -0.55 8.53 8.96 1c1fA1 ASN 33 HA 0.06 0.38 1.16 -0.75 4.76 5.60 1c1fA1 ASN 33 HB2 0.17 -0.06 0.05 -0.04 2.88 2.99 1c1fA1 ASN 33 HB3 0.21 0.01 -0.09 -0.04 2.79 2.88 1c1fA1 ASN 33 HD21 0.16 -0.08 -0.33 -0.04 7.03 6.75 1c1fA1 ASN 33 HD22 0.13 0.09 -0.41 -0.04 7.74 7.50 1c1fA1 VAL 34 H 0.02 0.60 0.34 -0.55 8.24 8.64 1c1fA1 VAL 34 HA 0.12 0.41 1.06 -0.75 4.13 4.96 1c1fA1 VAL 34 HB 0.19 0.04 0.05 -0.04 2.12 2.35 1c1fA1 VAL 34 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.86 1c1fA1 VAL 34 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.88 1c1fA1 GLY 35 H 0.22 0.66 0.23 -0.55 8.43 8.99 1c1fA1 GLY 35 HA2 0.09 -0.01 0.42 -0.51 4.01 4.00 1c1fA1 GLY 35 HA3 0.09 0.08 0.78 -0.51 4.01 4.45 1c1fA1 GLU 36 H -0.01 0.64 0.37 -0.55 8.60 9.05 1c1fA1 GLU 36 HA 0.04 0.13 0.80 -0.75 4.29 4.50 1c1fA1 GLU 36 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.04 1c1fA1 GLU 36 HB3 -0.01 0.02 0.10 -0.04 1.99 2.05 1c1fA1 GLU 36 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1c1fA1 GLU 36 HG3 -0.03 0.02 0.02 -0.04 2.34 2.31 1c1fA1 SER 37 H -0.23 0.47 0.19 -0.55 8.46 8.35 1c1fA1 SER 37 HA -1.11 0.22 0.46 -0.75 4.49 3.30 1c1fA1 SER 37 HB2 -0.35 -0.02 0.11 -0.04 3.95 3.65 1c1fA1 SER 37 HB3 -0.24 0.21 -0.16 -0.04 3.93 3.69 1c1fA1 MET 38 H -0.60 0.23 0.04 -0.55 8.47 7.60 1c1fA1 MET 38 HA -0.08 0.12 0.20 -0.75 4.52 4.00 1c1fA1 MET 38 HB2 -0.10 -0.00 -0.02 -0.04 2.15 1.98 1c1fA1 MET 38 HB3 0.00 0.02 -0.00 -0.04 2.03 2.00 1c1fA1 MET 38 HG2 0.26 0.03 -0.06 -0.04 2.63 2.83 1c1fA1 MET 38 HG3 -0.06 -0.02 0.01 -0.04 2.56 2.45 1c1fA1 MET 38 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1c1fA1 ASN 39 H -0.23 0.04 -0.43 -0.55 8.53 7.36 1c1fA1 ASN 39 HA -0.20 0.14 0.69 -0.75 4.76 4.63 1c1fA1 ASN 39 HB2 -0.15 0.01 -0.06 -0.04 2.88 2.63 1c1fA1 ASN 39 HB3 -0.16 0.08 -0.16 -0.04 2.79 2.51 1c1fA1 ASN 39 HD21 -0.09 0.04 -0.12 -0.04 7.03 6.83 1c1fA1 ASN 39 HD22 -0.11 -0.07 -0.15 -0.04 7.74 7.37 1c1fA1 SER 40 H -0.20 0.17 -0.41 -0.55 8.46 7.48 1c1fA1 SER 40 HA -0.18 0.38 0.89 -0.75 4.49 4.83 1c1fA1 SER 40 HB2 -0.16 0.09 -0.22 -0.04 3.95 3.62 1c1fA1 SER 40 HB3 -0.14 -0.14 0.12 -0.04 3.93 3.72 1c1fA1 LEU 41 H -0.09 0.61 0.13 -0.55 8.37 8.48 1c1fA1 LEU 41 HA 0.06 0.08 0.92 -0.75 4.35 4.66 1c1fA1 LEU 41 HB2 0.04 -0.08 -0.03 -0.04 1.64 1.53 1c1fA1 LEU 41 HB3 0.11 0.09 -0.19 -0.04 1.64 1.62 1c1fA1 LEU 41 HG -0.05 -0.02 -0.48 -0.04 1.64 1.05 1c1fA1 LEU 41 HD13 0.16 -0.00 -0.19 -0.04 0.93 0.86 1c1fA1 LEU 41 HD23 0.17 -0.01 -0.38 -0.04 0.89 0.63 1c1fA1 SER 42 H 0.10 0.21 0.43 -0.55 8.46 8.66 1c1fA1 SER 42 HA 0.33 0.05 0.75 -0.75 4.49 4.86 1c1fA1 SER 42 HB2 0.12 0.08 0.04 -0.04 3.95 4.15 1c1fA1 SER 42 HB3 0.25 -0.02 0.00 -0.04 3.93 4.12 1c1fA1 LEU 43 H -0.06 0.52 0.17 -0.55 8.37 8.45 1c1fA1 LEU 43 HA -0.28 0.28 0.71 -0.75 4.35 4.31 1c1fA1 LEU 43 HB2 -1.05 0.07 -0.13 -0.04 1.64 0.49 1c1fA1 LEU 43 HB3 -0.49 -0.09 0.03 -0.04 1.64 1.05 1c1fA1 LEU 43 HG -0.33 -0.01 -0.38 -0.04 1.64 0.88 1c1fA1 LEU 43 HD13 -0.64 0.01 -0.06 -0.04 0.93 0.20 1c1fA1 LEU 43 HD23 -0.30 -0.02 -0.15 -0.04 0.89 0.38 1c1fA1 HIS 44 H -0.15 0.62 0.24 -0.55 8.41 8.57 1c1fA1 HIS 44 HA -0.05 0.19 0.76 -0.75 4.63 4.77 1c1fA1 HIS 44 HB2 0.29 -0.02 -0.14 -0.04 3.26 3.35 1c1fA1 HIS 44 HB3 0.07 0.00 -0.05 -0.04 3.20 3.19 1c1fA1 HIS 44 HD2 -0.45 -0.04 -0.22 -0.04 6.97 6.21 1c1fA1 HIS 44 HE1 -0.14 -0.03 -0.21 -0.04 7.75 7.33 1c1fA1 LEU 45 H -0.33 0.70 0.18 -0.55 8.37 8.37 1c1fA1 LEU 45 HA -0.41 0.21 0.89 -0.75 4.35 4.28 1c1fA1 LEU 45 HB2 -0.27 0.00 -0.06 -0.04 1.64 1.27 1c1fA1 LEU 45 HB3 -0.23 -0.01 0.20 -0.04 1.64 1.56 1c1fA1 LEU 45 HG -0.26 -0.02 -0.20 -0.04 1.64 1.12 1c1fA1 LEU 45 HD13 -0.25 0.02 -0.13 -0.04 0.93 0.53 1c1fA1 LEU 45 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1c1fA1 ASP 46 H -0.49 0.90 0.29 -0.55 8.40 8.55 1c1fA1 ASP 46 HA -0.50 0.21 0.96 -0.75 4.63 4.54 1c1fA1 ASP 46 HB2 -0.73 -0.02 -0.12 -0.04 2.71 1.80 1c1fA1 ASP 46 HB3 -0.35 -0.04 0.12 -0.04 2.70 2.39 1c1fA1 HIS 47 H -0.48 0.68 0.31 -0.55 8.41 8.37 1c1fA1 HIS 47 HA -0.16 0.17 0.91 -0.75 4.63 4.80 1c1fA1 HIS 47 HB2 -0.69 0.02 0.17 -0.04 3.26 2.72 1c1fA1 HIS 47 HB3 -0.33 -0.00 -0.10 -0.04 3.20 2.72 1c1fA1 HIS 47 HD2 -0.67 0.04 -0.16 -0.04 6.97 6.13 1c1fA1 HIS 47 HE1 -0.43 -0.01 -0.05 -0.04 7.75 7.22 1c1fA1 ARG 48 H -0.04 0.88 0.19 -0.55 8.46 8.93 1c1fA1 ARG 48 HA 0.05 0.09 0.93 -0.75 4.34 4.65 1c1fA1 ARG 48 HB2 -0.10 0.01 0.05 -0.04 1.90 1.82 1c1fA1 ARG 48 HB3 0.01 0.03 -0.11 -0.04 1.80 1.69 1c1fA1 ARG 48 HG2 -0.29 -0.04 -0.21 -0.04 1.67 1.08 1c1fA1 ARG 48 HG3 -0.19 0.02 -0.27 -0.04 1.67 1.19 1c1fA1 ARG 48 HD2 -0.09 0.01 -0.11 -0.04 3.22 2.99 1c1fA1 ARG 48 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.11 1c1fA1 PHE 49 H 0.40 0.40 0.14 -0.55 8.34 8.73 1c1fA1 PHE 49 HA -0.18 0.00 0.55 -0.75 4.62 4.23 1c1fA1 PHE 49 HB2 0.09 0.15 -0.12 -0.04 3.15 3.22 1c1fA1 PHE 49 HB3 0.05 0.01 -0.02 -0.04 3.06 3.07 1c1fA1 PHE 49 HD2 0.20 0.03 -0.13 -0.04 7.28 7.34 1c1fA1 PHE 49 HE2 0.34 0.00 -0.27 -0.04 7.38 7.41 1c1fA1 PHE 49 HZ 0.08 -0.03 -0.34 -0.04 7.32 7.00 1c1fA1 ASN 50 H 0.22 0.47 0.03 -0.55 8.53 8.71 1c1fA1 ASN 50 HA 0.04 0.15 0.78 -0.75 4.76 4.97 1c1fA1 ASN 50 HB2 0.07 0.05 -0.12 -0.04 2.88 2.84 1c1fA1 ASN 50 HB3 0.11 0.10 0.15 -0.04 2.79 3.11 1c1fA1 ASN 50 HD21 0.02 -0.04 0.00 -0.04 7.03 6.98 1c1fA1 ASN 50 HD22 0.05 0.04 0.01 -0.04 7.74 7.79 1c1fA1 TYR 51 H 0.10 0.94 0.00 -0.55 8.29 8.78 1c1fA1 TYR 51 HA 0.01 0.11 0.81 -0.75 4.56 4.73 1c1fA1 TYR 51 HB2 0.01 0.01 -0.23 -0.04 3.06 2.81 1c1fA1 TYR 51 HB3 -0.03 0.01 0.10 -0.04 2.98 3.01 1c1fA1 TYR 51 HD2 -0.01 0.00 0.01 -0.04 7.15 7.10 1c1fA1 TYR 51 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.74 1c1fA1 GLY 52 H -0.07 0.17 -0.11 -0.55 8.43 7.87 1c1fA1 GLY 52 HA2 -0.09 0.05 0.30 -0.51 4.01 3.75 1c1fA1 GLY 52 HA3 -0.18 0.01 0.41 -0.51 4.01 3.75 1c1fA1 ALA 53 H -0.07 0.12 0.20 -0.55 8.40 8.11 1c1fA1 ALA 53 HA -0.03 0.08 0.29 -0.75 4.34 3.93 1c1fA1 ALA 53 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 1c1fA1 ASP 54 H 0.01 0.40 -0.34 -0.55 8.40 7.92 1c1fA1 ASP 54 HA -0.04 0.13 0.78 -0.75 4.63 4.74 1c1fA1 ASP 54 HB2 0.13 0.07 0.10 -0.04 2.71 2.97 1c1fA1 ASP 54 HB3 -0.02 -0.00 -0.09 -0.04 2.70 2.55 1c1fA1 GLN 55 H -0.09 0.33 0.09 -0.55 8.47 8.26 1c1fA1 GLN 55 HA -0.09 0.24 0.73 -0.75 4.36 4.48 1c1fA1 GLN 55 HB2 -0.08 -0.01 0.11 -0.04 2.15 2.13 1c1fA1 GLN 55 HB3 -0.08 0.01 0.06 -0.04 2.02 1.97 1c1fA1 GLN 55 HG2 -0.04 0.04 -0.48 -0.04 2.40 1.88 1c1fA1 GLN 55 HG3 -0.04 -0.04 -0.06 -0.04 2.39 2.21 1c1fA1 GLN 55 HE21 0.00 -0.19 -0.04 -0.04 6.97 6.70 1c1fA1 GLN 55 HE22 -0.02 0.61 -0.20 -0.04 7.69 8.04 1c1fA1 ASN 56 H -0.40 0.50 0.28 -0.55 8.53 8.36 1c1fA1 ASN 56 HA -1.86 0.02 0.35 -0.75 4.76 2.51 1c1fA1 ASN 56 HB2 -0.36 0.04 0.04 -0.04 2.88 2.57 1c1fA1 ASN 56 HB3 -0.82 -0.03 0.18 -0.04 2.79 2.08 1c1fA1 ASN 56 HD21 -0.06 -0.03 0.02 -0.04 7.03 6.92 1c1fA1 ASN 56 HD22 -0.13 -0.00 -0.03 -0.04 7.74 7.54 1c1fA1 THR 57 H -0.41 0.48 -0.06 -0.55 8.28 7.74 1c1fA1 THR 57 HA -0.09 0.23 1.05 -0.75 4.39 4.83 1c1fA1 THR 57 HB -0.11 -0.11 -0.08 -0.04 4.32 3.97 1c1fA1 THR 57 HG23 -0.07 0.01 -0.12 -0.04 1.22 0.99 1c1fA1 ILE 58 H -0.04 0.71 0.35 -0.55 8.25 8.72 1c1fA1 ILE 58 HA -0.31 0.24 1.00 -0.75 4.18 4.36 1c1fA1 ILE 58 HB -0.16 -0.10 0.15 -0.04 1.89 1.74 1c1fA1 ILE 58 HG12 -0.93 -0.02 -0.09 -0.04 1.49 0.40 1c1fA1 ILE 58 HG13 -0.04 -0.00 -0.18 -0.04 1.21 0.95 1c1fA1 ILE 58 HG23 -0.38 -0.00 -0.22 -0.04 0.93 0.28 1c1fA1 ILE 58 HD13 -0.18 -0.02 -0.10 -0.04 0.88 0.54 1c1fA1 VAL 59 H -0.28 0.68 0.35 -0.55 8.24 8.44 1c1fA1 VAL 59 HA -0.14 0.27 1.06 -0.75 4.13 4.57 1c1fA1 VAL 59 HB -0.22 -0.07 0.08 -0.04 2.12 1.87 1c1fA1 VAL 59 HG13 -0.14 -0.00 -0.12 -0.04 0.97 0.67 1c1fA1 VAL 59 HG23 -0.11 -0.00 -0.19 -0.04 0.95 0.60 1c1fA1 MET 60 H -0.15 0.80 0.43 -0.55 8.47 9.00 1c1fA1 MET 60 HA -0.39 0.40 1.15 -0.75 4.52 4.92 1c1fA1 MET 60 HB2 -0.25 -0.02 0.16 -0.04 2.15 2.00 1c1fA1 MET 60 HB3 -1.12 0.01 0.09 -0.04 2.03 0.97 1c1fA1 MET 60 HG2 -0.38 -0.02 -0.02 -0.04 2.63 2.17 1c1fA1 MET 60 HG3 -0.26 -0.07 -0.37 -0.04 2.56 1.81 1c1fA1 MET 60 HE3 -0.02 0.01 -0.17 -0.04 2.10 1.88 1c1fA1 ASN 61 H -0.31 0.50 0.37 -0.55 8.53 8.55 1c1fA1 ASN 61 HA 0.22 0.21 0.53 -0.75 4.76 4.96 1c1fA1 ASN 61 HB2 -0.05 -0.01 -0.42 -0.04 2.88 2.37 1c1fA1 ASN 61 HB3 0.11 -0.03 -0.13 -0.04 2.79 2.71 1c1fA1 ASN 61 HD21 0.21 0.37 -0.21 -0.04 7.03 7.36 1c1fA1 ASN 61 HD22 -0.03 -0.06 -0.13 -0.04 7.74 7.48 1c1fA1 SER 62 H 0.36 0.23 0.21 -0.55 8.46 8.71 1c1fA1 SER 62 HA 0.27 0.10 0.45 -0.75 4.49 4.55 1c1fA1 SER 62 HB2 0.38 0.15 0.19 -0.04 3.95 4.62 1c1fA1 SER 62 HB3 0.27 0.20 -0.12 -0.04 3.93 4.24 1c1fA1 THR 63 H 0.10 0.59 0.25 -0.55 8.28 8.67 1c1fA1 THR 63 HA -0.04 0.26 0.47 -0.75 4.39 4.33 1c1fA1 THR 63 HB -0.92 0.09 -0.34 -0.04 4.32 3.12 1c1fA1 THR 63 HG23 -0.77 -0.00 -0.23 -0.04 1.22 0.18 1c1fA1 LEU 64 H -0.13 0.24 0.17 -0.55 8.37 8.10 1c1fA1 LEU 64 HA -0.26 0.11 0.93 -0.75 4.35 4.38 1c1fA1 LEU 64 HB2 -0.14 0.04 0.07 -0.04 1.64 1.56 1c1fA1 LEU 64 HB3 -0.20 0.02 0.11 -0.04 1.64 1.52 1c1fA1 LEU 64 HG -0.44 -0.04 -0.17 -0.04 1.64 0.95 1c1fA1 LEU 64 HD13 -0.16 0.02 -0.02 -0.04 0.93 0.73 1c1fA1 LEU 64 HD23 -0.80 0.01 -0.02 -0.04 0.89 0.04 1c1fA1 LYS 65 H -0.25 0.02 0.00 -0.55 8.42 7.65 1c1fA1 LYS 65 HA -0.16 0.26 0.92 -0.75 4.32 4.59 1c1fA1 LYS 65 HB2 -0.15 -0.01 -0.19 -0.04 1.87 1.47 1c1fA1 LYS 65 HB3 -0.12 0.00 0.04 -0.04 1.79 1.67 1c1fA1 LYS 65 HG2 -0.10 0.10 -0.25 -0.04 1.46 1.16 1c1fA1 LYS 65 HG3 -0.10 -0.04 -0.15 -0.04 1.46 1.13 1c1fA1 LYS 65 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.52 1c1fA1 LYS 65 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.54 1c1fA1 LYS 65 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1c1fA1 LYS 65 HE3 -0.07 0.07 -0.23 -0.04 2.99 2.72 1c1fA1 GLY 66 H -0.30 0.72 -0.11 -0.55 8.43 8.19 1c1fA1 GLY 66 HA2 -0.38 0.16 0.31 -0.51 4.01 3.60 1c1fA1 GLY 66 HA3 -0.23 -0.02 0.40 -0.51 4.01 3.65 1c1fA1 ASP 67 H -0.17 0.15 0.17 -0.55 8.40 8.01 1c1fA1 ASP 67 HA -0.22 0.07 0.17 -0.75 4.63 3.89 1c1fA1 ASP 67 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 1c1fA1 ASP 67 HB3 0.00 0.05 0.02 -0.04 2.70 2.74 1c1fA1 ASN 68 H -0.19 0.42 -0.29 -0.55 8.53 7.92 1c1fA1 ASN 68 HA -0.01 0.21 0.91 -0.75 4.76 5.11 1c1fA1 ASN 68 HB2 -0.08 0.08 0.08 -0.04 2.88 2.92 1c1fA1 ASN 68 HB3 -0.03 -0.00 0.18 -0.04 2.79 2.90 1c1fA1 ASN 68 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 1c1fA1 ASN 68 HD22 -0.05 0.05 0.00 -0.04 7.74 7.70 1c1fA1 GLY 69 H -0.42 0.42 -0.38 -0.55 8.43 7.49 1c1fA1 GLY 69 HA2 -0.07 0.30 0.92 -0.51 4.01 4.65 1c1fA1 GLY 69 HA3 -0.17 -0.27 0.27 -0.51 4.01 3.33 1c1fA1 TRP 70 H -0.09 0.12 -0.14 -0.55 7.97 7.32 1c1fA1 TRP 70 HA -0.01 0.13 0.46 -0.75 4.62 4.45 1c1fA1 TRP 70 HB2 -0.01 0.00 0.07 -0.04 3.23 3.25 1c1fA1 TRP 70 HB3 -0.01 0.04 -0.02 -0.04 3.23 3.20 1c1fA1 TRP 70 HD1 -0.03 0.12 0.04 -0.04 7.22 7.31 1c1fA1 TRP 70 HE1 -0.08 -0.05 -0.03 -0.04 10.20 10.00 1c1fA1 TRP 70 HE3 -0.06 0.10 -0.16 -0.04 7.59 7.43 1c1fA1 TRP 70 HZ2 -0.25 -0.03 -0.18 -0.04 7.44 6.93 1c1fA1 TRP 70 HZ3 -0.17 -0.03 -0.39 -0.04 7.13 6.50 1c1fA1 TRP 70 HH2 -0.57 -0.02 -0.21 -0.04 7.19 6.35 1c1fA1 GLU 71 H 0.33 0.22 0.27 -0.55 8.60 8.87 1c1fA1 GLU 71 HA 0.13 0.19 0.70 -0.75 4.29 4.55 1c1fA1 GLU 71 HB2 0.19 -0.03 0.19 -0.04 2.09 2.40 1c1fA1 GLU 71 HB3 0.11 -0.17 0.24 -0.04 1.99 2.13 1c1fA1 GLU 71 HG2 0.10 0.04 -0.05 -0.04 2.34 2.38 1c1fA1 GLU 71 HG3 0.14 0.19 0.01 -0.04 2.34 2.64 1c1fA1 THR 72 H 0.09 0.10 0.15 -0.55 8.28 8.07 1c1fA1 THR 72 HA 0.06 0.05 0.64 -0.75 4.39 4.39 1c1fA1 THR 72 HB 0.03 -0.03 0.18 -0.04 4.32 4.46 1c1fA1 THR 72 HG23 0.02 0.03 -0.04 -0.04 1.22 1.20 1c1fA1 GLU 73 H 0.05 0.12 0.23 -0.55 8.60 8.46 1c1fA1 GLU 73 HA 0.08 0.24 0.74 -0.75 4.29 4.59 1c1fA1 GLU 73 HB2 0.00 -0.06 0.08 -0.04 2.09 2.08 1c1fA1 GLU 73 HB3 -0.03 0.02 -0.01 -0.04 1.99 1.93 1c1fA1 GLU 73 HG2 -0.05 -0.00 -0.05 -0.04 2.34 2.20 1c1fA1 GLU 73 HG3 0.00 0.06 0.08 -0.04 2.34 2.44 1c1fA1 GLN 74 H 0.08 0.68 0.46 -0.55 8.47 9.15 1c1fA1 GLN 74 HA 0.05 0.13 0.86 -0.75 4.36 4.65 1c1fA1 GLN 74 HB2 0.27 -0.04 0.21 -0.04 2.15 2.55 1c1fA1 GLN 74 HB3 0.11 0.02 0.14 -0.04 2.02 2.25 1c1fA1 GLN 74 HG2 0.07 0.07 0.01 -0.04 2.40 2.50 1c1fA1 GLN 74 HG3 0.24 0.06 -0.10 -0.04 2.39 2.55 1c1fA1 GLN 74 HE21 -0.15 -0.03 0.06 -0.04 6.97 6.81 1c1fA1 GLN 74 HE22 -0.15 0.01 0.03 -0.04 7.69 7.54 1c1fA1 ARG 75 H -0.00 0.21 0.20 -0.55 8.46 8.32 1c1fA1 ARG 75 HA -0.07 0.36 1.18 -0.75 4.34 5.05 1c1fA1 ARG 75 HB2 -0.03 -0.05 0.06 -0.04 1.90 1.85 1c1fA1 ARG 75 HB3 -0.05 0.03 0.06 -0.04 1.80 1.80 1c1fA1 ARG 75 HG2 -0.07 0.05 -0.01 -0.04 1.67 1.59 1c1fA1 ARG 75 HG3 -0.04 -0.08 -0.53 -0.04 1.67 0.98 1c1fA1 ARG 75 HD2 -0.02 -0.00 -0.10 -0.04 3.22 3.06 1c1fA1 ARG 75 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.09 1c1fA1 SER 76 H -0.07 0.64 0.37 -0.55 8.46 8.86 1c1fA1 SER 76 HA -0.02 0.13 0.77 -0.75 4.49 4.62 1c1fA1 SER 76 HB2 -0.03 0.08 -0.04 -0.04 3.95 3.92 1c1fA1 SER 76 HB3 -0.07 -0.01 0.07 -0.04 3.93 3.88 1c1fA1 THR 77 H -0.01 0.18 0.14 -0.55 8.28 8.04 1c1fA1 THR 77 HA -0.01 0.30 1.13 -0.75 4.39 5.06 1c1fA1 THR 77 HB -0.02 0.07 0.25 -0.04 4.32 4.59 1c1fA1 THR 77 HG23 -0.04 0.01 -0.00 -0.04 1.22 1.15 1c1fA1 ASN 78 H 0.01 -0.00 -0.16 -0.55 8.53 7.84 1c1fA1 ASN 78 HA 0.04 0.17 0.73 -0.75 4.76 4.95 1c1fA1 ASN 78 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 1c1fA1 ASN 78 HB3 0.01 -0.02 0.20 -0.04 2.79 2.93 1c1fA1 ASN 78 HD21 0.02 0.03 -0.00 -0.04 7.03 7.03 1c1fA1 ASN 78 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 1c1fA1 PHE 79 H 0.16 0.58 -0.11 -0.55 8.34 8.42 1c1fA1 PHE 79 HA -0.03 -0.03 0.60 -0.75 4.62 4.40 1c1fA1 PHE 79 HB2 -0.10 0.14 -0.15 -0.04 3.15 3.01 1c1fA1 PHE 79 HB3 -0.06 0.06 0.13 -0.04 3.06 3.15 1c1fA1 PHE 79 HD2 -0.15 0.03 -0.41 -0.04 7.28 6.70 1c1fA1 PHE 79 HE2 -0.46 0.00 -0.24 -0.04 7.38 6.65 1c1fA1 PHE 79 HZ -1.99 -0.06 -0.41 -0.04 7.32 4.82 1c1fA1 THR 80 H -0.23 0.04 0.15 -0.55 8.28 7.69 1c1fA1 THR 80 HA 0.05 0.23 0.85 -0.75 4.39 4.77 1c1fA1 THR 80 HB -0.00 0.15 0.12 -0.04 4.32 4.55 1c1fA1 THR 80 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 1c1fA1 LEU 81 H -0.53 -0.07 0.02 -0.55 8.37 7.23 1c1fA1 LEU 81 HA -0.03 0.19 0.63 -0.75 4.35 4.38 1c1fA1 LEU 81 HB2 -0.45 -0.05 -0.08 -0.04 1.64 1.02 1c1fA1 LEU 81 HB3 0.02 0.05 -0.06 -0.04 1.64 1.60 1c1fA1 LEU 81 HG -0.53 -0.08 -0.03 -0.04 1.64 0.96 1c1fA1 LEU 81 HD13 -0.64 -0.01 -0.11 -0.04 0.93 0.13 1c1fA1 LEU 81 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.70 1c1fA1 SER 82 H 0.13 0.21 0.14 -0.55 8.46 8.40 1c1fA1 SER 82 HA 0.38 0.17 0.91 -0.75 4.49 5.19 1c1fA1 SER 82 HB2 0.10 0.01 -0.01 -0.04 3.95 4.01 1c1fA1 SER 82 HB3 0.13 -0.00 0.07 -0.04 3.93 4.08 1c1fA1 ALA 83 H 0.13 0.12 0.13 -0.55 8.40 8.23 1c1fA1 ALA 83 HA -0.27 0.09 0.43 -0.75 4.34 3.84 1c1fA1 ALA 83 HB3 -0.08 -0.01 0.15 -0.04 1.41 1.43 1c1fA1 GLY 84 H -0.08 0.46 -0.20 -0.55 8.43 8.06 1c1fA1 GLY 84 HA2 0.02 0.09 0.16 -0.51 4.01 3.77 1c1fA1 GLY 84 HA3 0.02 -0.04 0.24 -0.51 4.01 3.73 1c1fA1 GLN 85 H 0.05 0.29 -0.37 -0.55 8.47 7.90 1c1fA1 GLN 85 HA 0.18 0.10 0.76 -0.75 4.36 4.64 1c1fA1 GLN 85 HB2 0.09 -0.02 -0.01 -0.04 2.15 2.16 1c1fA1 GLN 85 HB3 0.08 0.17 -0.03 -0.04 2.02 2.19 1c1fA1 GLN 85 HG2 0.07 0.27 0.03 -0.04 2.40 2.73 1c1fA1 GLN 85 HG3 0.07 -0.05 0.05 -0.04 2.39 2.42 1c1fA1 GLN 85 HE21 0.04 -0.16 -0.09 -0.04 6.97 6.72 1c1fA1 GLN 85 HE22 0.06 -0.07 -0.67 -0.04 7.69 6.97 1c1fA1 TYR 86 H 0.17 0.10 0.21 -0.55 8.29 8.22 1c1fA1 TYR 86 HA -0.76 0.27 0.85 -0.75 4.56 4.17 1c1fA1 TYR 86 HB2 -0.37 -0.02 0.14 -0.04 3.06 2.77 1c1fA1 TYR 86 HB3 -0.16 -0.03 0.14 -0.04 2.98 2.88 1c1fA1 TYR 86 HD2 -1.02 -0.03 -0.11 -0.04 7.15 5.94 1c1fA1 TYR 86 HE2 -0.31 -0.07 -0.10 -0.04 6.85 6.32 1c1fA1 PHE 87 H -1.37 0.55 0.42 -0.55 8.34 7.38 1c1fA1 PHE 87 HA -0.31 0.20 0.81 -0.75 4.62 4.57 1c1fA1 PHE 87 HB2 -0.20 -0.01 -0.00 -0.04 3.15 2.89 1c1fA1 PHE 87 HB3 -0.25 0.05 -0.19 -0.04 3.06 2.63 1c1fA1 PHE 87 HD2 -0.29 0.04 -0.35 -0.04 7.28 6.65 1c1fA1 PHE 87 HE2 -0.24 0.00 -0.41 -0.04 7.38 6.69 1c1fA1 PHE 87 HZ -0.13 -0.00 -0.36 -0.04 7.32 6.79 1c1fA1 GLU 88 H -0.04 0.31 0.19 -0.55 8.60 8.52 1c1fA1 GLU 88 HA -0.29 0.39 0.87 -0.75 4.29 4.51 1c1fA1 GLU 88 HB2 -0.05 -0.06 0.03 -0.04 2.09 1.97 1c1fA1 GLU 88 HB3 -0.03 -0.00 -0.06 -0.04 1.99 1.85 1c1fA1 GLU 88 HG2 -0.13 0.05 -0.01 -0.04 2.34 2.21 1c1fA1 GLU 88 HG3 -0.31 0.07 -0.10 -0.04 2.34 1.97 1c1fA1 ILE 89 H 0.05 0.62 0.34 -0.55 8.25 8.70 1c1fA1 ILE 89 HA 0.07 0.22 0.97 -0.75 4.18 4.69 1c1fA1 ILE 89 HB 0.13 -0.05 0.07 -0.04 1.89 2.00 1c1fA1 ILE 89 HG12 0.06 0.06 -0.11 -0.04 1.49 1.46 1c1fA1 ILE 89 HG13 0.29 -0.11 -0.45 -0.04 1.21 0.90 1c1fA1 ILE 89 HG23 0.05 0.00 -0.23 -0.04 0.93 0.72 1c1fA1 ILE 89 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 1c1fA1 THR 90 H 0.08 0.79 0.33 -0.55 8.28 8.93 1c1fA1 THR 90 HA 0.07 0.34 1.18 -0.75 4.39 5.23 1c1fA1 THR 90 HB 0.14 -0.02 0.11 -0.04 4.32 4.51 1c1fA1 THR 90 HG23 0.25 -0.01 -0.26 -0.04 1.22 1.16 1c1fA1 LEU 91 H 0.10 0.75 0.41 -0.55 8.37 9.08 1c1fA1 LEU 91 HA 0.24 0.35 1.12 -0.75 4.35 5.30 1c1fA1 LEU 91 HB2 0.25 -0.04 0.05 -0.04 1.64 1.85 1c1fA1 LEU 91 HB3 0.40 0.02 0.02 -0.04 1.64 2.04 1c1fA1 LEU 91 HG 0.06 0.03 -0.13 -0.04 1.64 1.55 1c1fA1 LEU 91 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.82 1c1fA1 LEU 91 HD23 0.09 0.01 -0.20 -0.04 0.89 0.74 1c1fA1 SER 92 H 0.32 0.57 0.45 -0.55 8.46 9.25 1c1fA1 SER 92 HA 0.21 0.25 0.62 -0.75 4.49 4.82 1c1fA1 SER 92 HB2 -0.42 -0.06 0.12 -0.04 3.95 3.55 1c1fA1 SER 92 HB3 -0.69 0.07 0.04 -0.04 3.93 3.31 1c1fA1 TYR 93 H -0.20 0.30 0.30 -0.55 8.29 8.14 1c1fA1 TYR 93 HA -0.11 0.18 0.84 -0.75 4.56 4.72 1c1fA1 TYR 93 HB2 -0.86 0.18 -0.03 -0.04 3.06 2.31 1c1fA1 TYR 93 HB3 -0.93 -0.01 -0.14 -0.04 2.98 1.85 1c1fA1 TYR 93 HD2 -0.49 0.06 -0.33 -0.04 7.15 6.35 1c1fA1 TYR 93 HE2 -1.01 0.07 -0.48 -0.04 6.85 5.38 1c1fA1 ASP 94 H -0.04 0.57 0.34 -0.55 8.40 8.72 1c1fA1 ASP 94 HA -0.25 0.16 0.73 -0.75 4.63 4.52 1c1fA1 ASP 94 HB2 -0.04 -0.06 0.22 -0.04 2.71 2.79 1c1fA1 ASP 94 HB3 -0.03 0.09 0.08 -0.04 2.70 2.80 1c1fA1 ILE 95 H -0.05 0.15 0.17 -0.55 8.25 7.97 1c1fA1 ILE 95 HA -0.00 0.19 0.22 -0.75 4.18 3.84 1c1fA1 ILE 95 HB -0.02 -0.01 0.13 -0.04 1.89 1.95 1c1fA1 ILE 95 HG12 -0.00 -0.00 0.01 -0.04 1.49 1.46 1c1fA1 ILE 95 HG13 -0.00 0.01 0.07 -0.04 1.21 1.24 1c1fA1 ILE 95 HG23 -0.02 -0.01 0.00 -0.04 0.93 0.87 1c1fA1 ILE 95 HD13 0.02 0.04 -0.12 -0.04 0.88 0.78 1c1fA1 ASN 96 H -0.03 -0.08 -0.33 -0.55 8.53 7.54 1c1fA1 ASN 96 HA -0.04 0.21 0.56 -0.75 4.76 4.75 1c1fA1 ASN 96 HB2 0.00 -0.03 0.03 -0.04 2.88 2.83 1c1fA1 ASN 96 HB3 -0.02 0.03 -0.00 -0.04 2.79 2.75 1c1fA1 ASN 96 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 1c1fA1 ASN 96 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 1c1fA1 LYS 97 H -0.09 0.03 0.04 -0.55 8.42 7.84 1c1fA1 LYS 97 HA -0.11 0.03 0.74 -0.75 4.32 4.23 1c1fA1 LYS 97 HB2 -0.35 0.20 0.05 -0.04 1.87 1.73 1c1fA1 LYS 97 HB3 -0.14 0.05 -0.05 -0.04 1.79 1.61 1c1fA1 LYS 97 HG2 -0.04 -0.13 -0.20 -0.04 1.46 1.05 1c1fA1 LYS 97 HG3 -0.36 -0.01 -0.15 -0.04 1.46 0.90 1c1fA1 LYS 97 HD2 -0.14 0.04 -0.11 -0.04 1.69 1.45 1c1fA1 LYS 97 HD3 -0.08 0.03 -0.15 -0.04 1.68 1.43 1c1fA1 LYS 97 HE2 0.04 0.02 -0.08 -0.04 2.99 2.93 1c1fA1 LYS 97 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.86 1c1fA1 PHE 98 H 0.12 0.67 0.30 -0.55 8.34 8.88 1c1fA1 PHE 98 HA -0.03 0.20 1.01 -0.75 4.62 5.04 1c1fA1 PHE 98 HB2 0.05 -0.00 0.07 -0.04 3.15 3.23 1c1fA1 PHE 98 HB3 0.03 0.02 -0.07 -0.04 3.06 2.99 1c1fA1 PHE 98 HD2 0.04 0.08 -0.21 -0.04 7.28 7.15 1c1fA1 PHE 98 HE2 -0.21 -0.06 -0.12 -0.04 7.38 6.95 1c1fA1 PHE 98 HZ -0.31 -0.07 -0.18 -0.04 7.32 6.72 1c1fA1 TYR 99 H 0.22 0.75 0.35 -0.55 8.29 9.06 1c1fA1 TYR 99 HA 0.13 0.26 0.91 -0.75 4.56 5.10 1c1fA1 TYR 99 HB2 0.11 -0.07 0.05 -0.04 3.06 3.11 1c1fA1 TYR 99 HB3 0.11 0.03 -0.03 -0.04 2.98 3.04 1c1fA1 TYR 99 HD2 0.03 0.01 -0.20 -0.04 7.15 6.95 1c1fA1 TYR 99 HE2 -0.01 -0.05 -0.11 -0.04 6.85 6.64 1c1fA1 ILE 100 H 0.17 0.77 0.28 -0.55 8.25 8.92 1c1fA1 ILE 100 HA 0.15 0.22 0.88 -0.75 4.18 4.67 1c1fA1 ILE 100 HB 0.06 -0.08 0.07 -0.04 1.89 1.90 1c1fA1 ILE 100 HG12 0.04 0.01 -0.20 -0.04 1.49 1.30 1c1fA1 ILE 100 HG13 0.14 -0.09 -0.55 -0.04 1.21 0.67 1c1fA1 ILE 100 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.71 1c1fA1 ILE 100 HD13 -0.02 -0.01 -0.28 -0.04 0.88 0.53 1c1fA1 ASP 101 H 0.13 0.87 0.32 -0.55 8.40 9.18 1c1fA1 ASP 101 HA 0.08 0.21 0.98 -0.75 4.63 5.14 1c1fA1 ASP 101 HB2 0.14 -0.02 -0.04 -0.04 2.71 2.75 1c1fA1 ASP 101 HB3 0.12 -0.04 0.22 -0.04 2.70 2.97 1c1fA1 ILE 102 H 0.04 0.69 0.13 -0.55 8.25 8.56 1c1fA1 ILE 102 HA 0.04 0.07 0.86 -0.75 4.18 4.40 1c1fA1 ILE 102 HB 0.02 0.08 0.03 -0.04 1.89 1.97 1c1fA1 ILE 102 HG12 0.04 -0.03 -0.08 -0.04 1.49 1.38 1c1fA1 ILE 102 HG13 0.04 -0.06 -0.21 -0.04 1.21 0.93 1c1fA1 ILE 102 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 1c1fA1 ILE 102 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 1c1fA1 LEU 103 H 0.03 0.59 0.31 -0.55 8.37 8.75 1c1fA1 LEU 103 HA 0.02 -0.03 0.36 -0.75 4.35 3.95 1c1fA1 LEU 103 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 1c1fA1 LEU 103 HB3 0.01 -0.04 0.20 -0.04 1.64 1.77 1c1fA1 LEU 103 HG 0.03 0.05 -0.22 -0.04 1.64 1.45 1c1fA1 LEU 103 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1c1fA1 LEU 103 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.82 1c1fA1 ASP 104 H 0.02 0.08 0.19 -0.55 8.40 8.13 1c1fA1 ASP 104 HA 0.02 -0.02 0.34 -0.75 4.63 4.21 1c1fA1 ASP 104 HB2 0.02 0.18 0.03 -0.04 2.71 2.90 1c1fA1 ASP 104 HB3 0.02 -0.00 0.21 -0.04 2.70 2.88 1c1fA1 GLY 105 H 0.02 0.38 -0.10 -0.55 8.43 8.18 1c1fA1 GLY 105 HA2 0.01 0.08 0.53 -0.51 4.01 4.12 1c1fA1 GLY 105 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 1c1fA1 PRO 106 HA 0.02 0.06 0.51 -0.51 4.44 4.52 1c1fA1 PRO 106 HB2 0.01 0.05 -0.08 -0.04 2.28 2.22 1c1fA1 PRO 106 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1c1fA1 PRO 106 HG2 -0.01 -0.07 -0.02 -0.04 2.03 1.90 1c1fA1 PRO 106 HG3 -0.01 0.26 0.12 -0.04 2.03 2.35 1c1fA1 PRO 106 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1c1fA1 PRO 106 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 1c1fA1 ASN 107 H 0.04 0.20 0.22 -0.55 8.53 8.44 1c1fA1 ASN 107 HA 0.07 0.35 1.07 -0.75 4.76 5.50 1c1fA1 ASN 107 HB2 0.05 -0.05 0.18 -0.04 2.88 3.03 1c1fA1 ASN 107 HB3 0.09 0.00 0.03 -0.04 2.79 2.87 1c1fA1 ASN 107 HD21 0.09 -0.06 -0.02 -0.04 7.03 7.00 1c1fA1 ASN 107 HD22 0.12 0.03 -0.08 -0.04 7.74 7.77 1c1fA1 LEU 108 H 0.08 0.67 0.35 -0.55 8.37 8.93 1c1fA1 LEU 108 HA 0.05 0.16 0.88 -0.75 4.35 4.69 1c1fA1 LEU 108 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.58 1c1fA1 LEU 108 HB3 0.02 0.05 0.05 -0.04 1.64 1.72 1c1fA1 LEU 108 HG 0.01 -0.04 -0.39 -0.04 1.64 1.18 1c1fA1 LEU 108 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.70 1c1fA1 LEU 108 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 1c1fA1 GLU 109 H 0.07 0.27 0.24 -0.55 8.60 8.63 1c1fA1 GLU 109 HA 0.02 0.39 0.97 -0.75 4.29 4.91 1c1fA1 GLU 109 HB2 0.04 -0.04 0.05 -0.04 2.09 2.10 1c1fA1 GLU 109 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 1c1fA1 GLU 109 HG2 0.15 0.07 0.01 -0.04 2.34 2.52 1c1fA1 GLU 109 HG3 0.14 -0.07 -0.39 -0.04 2.34 1.98 1c1fA1 PHE 110 H 0.09 0.55 0.31 -0.55 8.34 8.74 1c1fA1 PHE 110 HA -0.03 0.16 0.73 -0.75 4.62 4.73 1c1fA1 PHE 110 HB2 -0.05 -0.01 -0.21 -0.04 3.15 2.84 1c1fA1 PHE 110 HB3 -0.03 -0.07 -0.01 -0.04 3.06 2.92 1c1fA1 PHE 110 HD2 -0.11 -0.01 0.00 -0.04 7.28 7.13 1c1fA1 PHE 110 HE2 -0.07 0.09 -0.04 -0.04 7.38 7.32 1c1fA1 PHE 110 HZ -0.02 -0.10 -0.13 -0.04 7.32 7.03 1c1fA1 PRO 111 HA -0.14 0.14 0.68 -0.51 4.44 4.61 1c1fA1 PRO 111 HB2 -0.39 -0.04 0.01 -0.04 2.28 1.82 1c1fA1 PRO 111 HB3 -0.20 0.09 0.09 -0.04 2.02 1.96 1c1fA1 PRO 111 HG2 -0.36 0.05 0.09 -0.04 2.03 1.77 1c1fA1 PRO 111 HG3 -0.23 0.04 0.08 -0.04 2.03 1.88 1c1fA1 PRO 111 HD2 -1.53 0.12 0.22 -0.04 3.68 2.45 1c1fA1 PRO 111 HD3 -0.40 0.14 0.20 -0.04 3.65 3.56 1c1fA1 ASN 112 H -0.06 0.77 0.21 -0.55 8.53 8.90 1c1fA1 ASN 112 HA 0.31 0.08 0.63 -0.75 4.76 5.03 1c1fA1 ASN 112 HB2 -0.20 -0.04 -0.26 -0.04 2.88 2.34 1c1fA1 ASN 112 HB3 -0.06 0.23 -0.14 -0.04 2.79 2.78 1c1fA1 ASN 112 HD21 0.04 0.40 -0.03 -0.04 7.03 7.40 1c1fA1 ASN 112 HD22 -0.04 0.37 -0.08 -0.04 7.74 7.94 1c1fA1 ARG 113 H -0.16 0.39 -0.06 -0.55 8.46 8.08 1c1fA1 ARG 113 HA -0.21 0.08 0.16 -0.75 4.34 3.62 1c1fA1 ARG 113 HB2 -0.81 0.01 0.08 -0.04 1.90 1.14 1c1fA1 ARG 113 HB3 -0.58 -0.00 0.01 -0.04 1.80 1.19 1c1fA1 ARG 113 HG2 -0.27 -0.01 0.01 -0.04 1.67 1.35 1c1fA1 ARG 113 HG3 -0.38 0.14 -0.02 -0.04 1.67 1.37 1c1fA1 ARG 113 HD2 -0.12 0.01 0.01 -0.04 3.22 3.09 1c1fA1 ARG 113 HD3 -0.16 -0.04 0.02 -0.04 3.22 3.00 1c1fA1 TYR 114 H -0.14 0.03 -0.30 -0.55 8.29 7.33 1c1fA1 TYR 114 HA 0.02 0.25 0.89 -0.75 4.56 4.97 1c1fA1 TYR 114 HB2 0.05 -0.06 -0.05 -0.04 3.06 2.96 1c1fA1 TYR 114 HB3 0.02 0.03 0.09 -0.04 2.98 3.09 1c1fA1 TYR 114 HD2 0.03 0.03 -0.10 -0.04 7.15 7.07 1c1fA1 TYR 114 HE2 0.03 0.12 -0.06 -0.04 6.85 6.89 1c1fA1 SER 115 H 0.02 0.44 -0.21 -0.55 8.46 8.17 1c1fA1 SER 115 HA 0.03 0.23 0.37 -0.75 4.49 4.37 1c1fA1 SER 115 HB2 0.05 0.06 -0.01 -0.04 3.95 4.01 1c1fA1 SER 115 HB3 0.03 -0.05 0.13 -0.04 3.93 4.00 1c1fA1 LYS 116 H 0.09 -0.04 -0.24 -0.55 8.42 7.67 1c1fA1 LYS 116 HA 0.11 0.16 0.60 -0.75 4.32 4.43 1c1fA1 LYS 116 HB2 0.04 -0.04 -0.10 -0.04 1.87 1.72 1c1fA1 LYS 116 HB3 0.08 0.06 -0.06 -0.04 1.79 1.82 1c1fA1 LYS 116 HG2 0.20 -0.09 -0.21 -0.04 1.46 1.32 1c1fA1 LYS 116 HG3 0.15 -0.06 -0.07 -0.04 1.46 1.44 1c1fA1 LYS 116 HD2 0.10 0.05 0.03 -0.04 1.69 1.83 1c1fA1 LYS 116 HD3 0.11 0.12 -0.07 -0.04 1.68 1.80 1c1fA1 LYS 116 HE2 0.17 0.00 -0.06 -0.04 2.99 3.06 1c1fA1 LYS 116 HE3 0.08 -0.09 -0.05 -0.04 2.99 2.89 1c1fA1 GLU 117 H 0.15 0.12 0.20 -0.55 8.60 8.53 1c1fA1 GLU 117 HA 0.17 0.18 0.82 -0.75 4.29 4.71 1c1fA1 GLU 117 HB2 0.09 0.03 0.05 -0.04 2.09 2.22 1c1fA1 GLU 117 HB3 0.03 -0.05 0.17 -0.04 1.99 2.09 1c1fA1 GLU 117 HG2 0.01 -0.03 -0.12 -0.04 2.34 2.16 1c1fA1 GLU 117 HG3 0.05 0.11 -0.32 -0.04 2.34 2.15 1c1fA1 PHE 118 H 0.22 0.16 0.11 -0.55 8.34 8.28 1c1fA1 PHE 118 HA 0.11 0.27 0.72 -0.75 4.62 4.97 1c1fA1 PHE 118 HB2 0.05 0.05 -0.16 -0.04 3.15 3.05 1c1fA1 PHE 118 HB3 0.07 -0.06 0.02 -0.04 3.06 3.04 1c1fA1 PHE 118 HD2 0.08 -0.01 -0.16 -0.04 7.28 7.15 1c1fA1 PHE 118 HE2 0.11 -0.04 -0.04 -0.04 7.38 7.37 1c1fA1 PHE 118 HZ 0.11 0.07 -0.03 -0.04 7.32 7.43 1c1fA1 LEU 119 H -0.45 0.52 0.10 -0.55 8.37 8.00 1c1fA1 LEU 119 HA -0.16 0.17 0.87 -0.75 4.35 4.47 1c1fA1 LEU 119 HB2 0.07 0.03 0.12 -0.04 1.64 1.83 1c1fA1 LEU 119 HB3 0.05 -0.00 0.07 -0.04 1.64 1.71 1c1fA1 LEU 119 HG -0.30 -0.06 -0.53 -0.04 1.64 0.71 1c1fA1 LEU 119 HD13 -0.28 -0.00 -0.20 -0.04 0.93 0.40 1c1fA1 LEU 119 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1c1fA1 PRO 120 HA -0.20 0.11 0.61 -0.51 4.44 4.45 1c1fA1 PRO 120 HB2 0.16 0.03 0.11 -0.04 2.28 2.53 1c1fA1 PRO 120 HB3 0.26 -0.02 0.09 -0.04 2.02 2.31 1c1fA1 PRO 120 HG2 0.09 0.13 0.24 -0.04 2.03 2.45 1c1fA1 PRO 120 HG3 0.12 -0.01 0.11 -0.04 2.03 2.21 1c1fA1 PRO 120 HD2 -0.04 0.12 0.14 -0.04 3.68 3.86 1c1fA1 PRO 120 HD3 -0.16 0.10 -0.05 -0.04 3.65 3.50 1c1fA1 PHE 121 H 0.14 0.39 -0.04 -0.55 8.34 8.28 1c1fA1 PHE 121 HA 0.03 0.13 0.87 -0.75 4.62 4.90 1c1fA1 PHE 121 HB2 0.02 0.14 -0.36 -0.04 3.15 2.91 1c1fA1 PHE 121 HB3 0.01 -0.04 -0.53 -0.04 3.06 2.45 1c1fA1 PHE 121 HD2 0.02 0.00 -0.37 -0.04 7.28 6.90 1c1fA1 PHE 121 HE2 0.03 0.03 -0.27 -0.04 7.38 7.13 1c1fA1 PHE 121 HZ 0.03 -0.00 -0.19 -0.04 7.32 7.12 1c1fA1 LEU 122 H -0.59 0.28 0.17 -0.55 8.37 7.69 1c1fA1 LEU 122 HA -0.17 0.34 1.02 -0.75 4.35 4.79 1c1fA1 LEU 122 HB2 -0.09 0.03 -0.10 -0.04 1.64 1.43 1c1fA1 LEU 122 HB3 -0.14 -0.01 0.06 -0.04 1.64 1.51 1c1fA1 LEU 122 HG -0.10 -0.05 -0.33 -0.04 1.64 1.11 1c1fA1 LEU 122 HD13 -0.05 0.03 -0.04 -0.04 0.93 0.82 1c1fA1 LEU 122 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1c1fA1 SER 123 H -0.12 0.69 0.33 -0.55 8.46 8.81 1c1fA1 SER 123 HA -0.15 0.12 0.61 -0.75 4.49 4.32 1c1fA1 SER 123 HB2 0.04 0.00 -0.00 -0.04 3.95 3.95 1c1fA1 SER 123 HB3 -0.23 0.03 -0.15 -0.04 3.93 3.54 1c1fA1 LEU 124 H 0.02 0.20 0.18 -0.55 8.37 8.22 1c1fA1 LEU 124 HA 0.10 0.34 1.02 -0.75 4.35 5.06 1c1fA1 LEU 124 HB2 0.12 -0.05 0.02 -0.04 1.64 1.69 1c1fA1 LEU 124 HB3 0.09 -0.04 0.07 -0.04 1.64 1.72 1c1fA1 LEU 124 HG 0.29 0.00 -0.04 -0.04 1.64 1.86 1c1fA1 LEU 124 HD13 0.27 -0.01 -0.29 -0.04 0.93 0.85 1c1fA1 LEU 124 HD23 0.12 -0.05 -0.45 -0.04 0.89 0.47 1c1fA1 ALA 125 H 0.12 0.60 0.28 -0.55 8.40 8.85 1c1fA1 ALA 125 HA 0.10 0.22 0.84 -0.75 4.34 4.75 1c1fA1 ALA 125 HB3 0.12 -0.01 -0.05 -0.04 1.41 1.43 1c1fA1 GLY 126 H 0.09 0.17 0.18 -0.55 8.43 8.32 1c1fA1 GLY 126 HA2 0.08 0.03 0.39 -0.51 4.01 4.00 1c1fA1 GLY 126 HA3 0.12 0.12 0.81 -0.51 4.01 4.55 1c1fA1 ASP 127 H 0.14 0.67 0.41 -0.55 8.40 9.07 1c1fA1 ASP 127 HA 0.03 0.19 0.54 -0.75 4.63 4.63 1c1fA1 ASP 127 HB2 0.04 -0.04 0.22 -0.04 2.71 2.89 1c1fA1 ASP 127 HB3 -0.02 0.05 0.20 -0.04 2.70 2.88 1c1fA1 ALA 128 H 0.02 0.63 -0.08 -0.55 8.40 8.43 1c1fA1 ALA 128 HA -0.12 0.07 0.60 -0.75 4.34 4.14 1c1fA1 ALA 128 HB3 -0.50 0.01 -0.19 -0.04 1.41 0.68 1c1fA1 ARG 129 H 0.06 0.63 0.24 -0.55 8.46 8.83 1c1fA1 ARG 129 HA 0.05 0.14 0.88 -0.75 4.34 4.65 1c1fA1 ARG 129 HB2 0.04 0.03 -0.08 -0.04 1.90 1.85 1c1fA1 ARG 129 HB3 0.11 -0.02 0.11 -0.04 1.80 1.96 1c1fA1 ARG 129 HG2 0.09 0.00 -0.30 -0.04 1.67 1.43 1c1fA1 ARG 129 HG3 0.05 0.04 0.02 -0.04 1.67 1.73 1c1fA1 ARG 129 HD2 0.03 0.02 -0.03 -0.04 3.22 3.19 1c1fA1 ARG 129 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1c1fA1 LEU 130 H 0.06 0.16 0.13 -0.55 8.37 8.17 1c1fA1 LEU 130 HA 0.01 0.14 0.77 -0.75 4.35 4.52 1c1fA1 LEU 130 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 1c1fA1 LEU 130 HB3 0.03 0.01 0.14 -0.04 1.64 1.78 1c1fA1 LEU 130 HG 0.01 -0.00 -0.20 -0.04 1.64 1.41 1c1fA1 LEU 130 HD13 0.02 0.07 0.08 -0.04 0.93 1.05 1c1fA1 LEU 130 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1c1fA1 THR 131 H -0.06 0.57 0.49 -0.55 8.28 8.73 1c1fA1 THR 131 HA 0.04 0.21 0.96 -0.75 4.39 4.85 1c1fA1 THR 131 HB 0.11 -0.01 0.05 -0.04 4.32 4.43 1c1fA1 THR 131 HG23 0.22 0.01 -0.19 -0.04 1.22 1.22 1c1fA1 LEU 132 H -0.04 0.35 0.33 -0.55 8.37 8.47 1c1fA1 LEU 132 HA 0.02 0.19 0.84 -0.75 4.35 4.65 1c1fA1 LEU 132 HB2 0.03 0.05 0.02 -0.04 1.64 1.70 1c1fA1 LEU 132 HB3 0.03 0.03 -0.25 -0.04 1.64 1.40 1c1fA1 LEU 132 HG -0.03 -0.15 -0.02 -0.04 1.64 1.41 1c1fA1 LEU 132 HD13 0.00 0.02 -0.39 -0.04 0.93 0.52 1c1fA1 LEU 132 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1c1fA1 VAL 133 H 0.07 0.31 0.18 -0.55 8.24 8.24 1c1fA1 VAL 133 HA 0.01 0.31 0.95 -0.75 4.13 4.66 1c1fA1 VAL 133 HB 0.17 -0.02 0.10 -0.04 2.12 2.33 1c1fA1 VAL 133 HG13 0.10 0.01 -0.07 -0.04 0.97 0.96 1c1fA1 VAL 133 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.74 1c1fA1 LYS 134 H -0.03 0.72 0.34 -0.55 8.42 8.90 1c1fA1 LYS 134 HA 0.04 0.13 0.80 -0.75 4.32 4.54 1c1fA1 LYS 134 HB2 0.02 -0.01 -0.14 -0.04 1.87 1.70 1c1fA1 LYS 134 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.78 1c1fA1 LYS 134 HG2 -0.02 0.02 -0.15 -0.04 1.46 1.27 1c1fA1 LYS 134 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1c1fA1 LYS 134 HD2 -0.00 -0.04 -0.10 -0.04 1.69 1.51 1c1fA1 LYS 134 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.58 1c1fA1 LYS 134 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1c1fA1 LYS 134 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1c1fA1 LEU 135 H -0.31 0.30 0.16 -0.55 8.37 7.97 1c1fA1 LEU 135 HA -0.24 0.34 1.08 -0.75 4.35 4.78 1c1fA1 LEU 135 HB2 -1.15 -0.01 -0.13 -0.04 1.64 0.31 1c1fA1 LEU 135 HB3 -1.17 0.00 0.08 -0.04 1.64 0.51 1c1fA1 LEU 135 HG -0.13 -0.05 -0.07 -0.04 1.64 1.35 1c1fA1 LEU 135 HD13 -0.12 0.02 -0.14 -0.04 0.93 0.65 1c1fA1 LEU 135 HD23 -0.10 0.04 -0.12 -0.04 0.89 0.68 1c1fA1 GLU 136 H 0.03 0.47 0.21 -0.55 8.60 8.76 1c1fA1 GLU 136 HA 0.02 0.21 0.60 -0.75 4.29 4.36 1c1fA1 GLU 136 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 1c1fA1 GLU 136 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1c1fA1 GLU 136 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1c1fA1 GLU 136 HG3 -0.02 -0.04 -0.53 -0.04 2.34 1.71