============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 -0.210 -9.828 4.366 -99.200 -91.000 TRP 7 1.040 -2.918 -10.290 -3.266 -99.200 -91.000 TRP6 7 1.020 -4.541 -11.104 -1.723 -99.200 -91.000 PHE 15 1.000 -5.195 6.791 -6.008 -99.200 -91.000 PHE 50 1.000 5.532 -9.179 3.468 -99.200 -91.000 TYR 51 0.840 8.595 -8.578 -6.550 -99.200 -91.000 PHE 65 1.000 7.796 -4.753 2.776 -99.200 -91.000 PHE 71 1.000 10.459 -0.458 2.364 -99.200 -91.000 TRP 87 1.040 4.998 -8.770 10.968 -99.200 -91.000 TRP6 87 1.020 3.539 -9.229 9.173 -99.200 -91.000 TRP 109 1.040 3.048 1.697 2.698 -99.200 -91.000 TRP6 109 1.020 3.201 -0.643 2.953 -99.200 -91.000 TYR 134 0.840 -5.714 -4.052 -3.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fenA1 PRO 1 HA 0.01 -0.06 0.20 -0.51 4.44 4.08 3fenA1 PRO 1 HB2 -0.03 -0.05 -0.07 -0.04 2.28 2.09 3fenA1 PRO 1 HB3 -0.06 0.04 -0.04 -0.04 2.02 1.92 3fenA1 PRO 1 HG2 0.00 -0.11 -0.10 -0.04 2.03 1.78 3fenA1 PRO 1 HG3 -0.01 -0.01 -0.03 -0.04 2.03 1.94 3fenA1 PRO 1 HD2 -0.04 0.14 0.09 -0.04 3.68 3.83 3fenA1 PRO 1 HD3 -0.04 -0.07 0.00 -0.04 3.65 3.50 3fenA1 ASN 2 H 0.06 0.21 0.09 -0.55 8.53 8.34 3fenA1 ASN 2 HA 0.21 0.12 0.78 -0.75 4.76 5.12 3fenA1 ASN 2 HB2 0.07 0.02 0.07 -0.04 2.88 3.00 3fenA1 ASN 2 HB3 0.08 0.06 0.19 -0.04 2.79 3.08 3fenA1 ASN 2 HD21 0.04 0.03 0.06 -0.04 7.03 7.12 3fenA1 ASN 2 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 3fenA1 PHE 3 H 0.58 0.17 0.10 -0.55 8.34 8.65 3fenA1 PHE 3 HA 0.35 0.14 0.42 -0.75 4.62 4.78 3fenA1 PHE 3 HB2 0.41 -0.02 -0.05 -0.04 3.15 3.45 3fenA1 PHE 3 HB3 0.25 -0.02 -0.06 -0.04 3.06 3.19 3fenA1 PHE 3 HD2 0.17 0.04 -0.12 -0.04 7.28 7.33 3fenA1 PHE 3 HE2 0.25 -0.01 -0.29 -0.04 7.38 7.30 3fenA1 PHE 3 HZ 0.29 0.04 -0.22 -0.04 7.32 7.39 3fenA1 SER 4 H 0.26 -0.03 -0.32 -0.55 8.46 7.82 3fenA1 SER 4 HA 0.28 0.09 0.12 -0.75 4.49 4.22 3fenA1 SER 4 HB2 0.09 0.02 0.06 -0.04 3.95 4.08 3fenA1 SER 4 HB3 0.09 0.08 0.12 -0.04 3.93 4.18 3fenA1 GLY 5 H 0.18 0.57 0.45 -0.55 8.43 9.09 3fenA1 GLY 5 HA2 -0.09 -0.01 0.37 -0.51 4.01 3.78 3fenA1 GLY 5 HA3 -0.31 0.20 0.74 -0.51 4.01 4.13 3fenA1 ASN 6 H -0.28 0.21 0.26 -0.55 8.53 8.18 3fenA1 ASN 6 HA 0.02 0.30 1.14 -0.75 4.76 5.46 3fenA1 ASN 6 HB2 -0.11 -0.04 0.22 -0.04 2.88 2.90 3fenA1 ASN 6 HB3 -0.03 0.05 0.09 -0.04 2.79 2.86 3fenA1 ASN 6 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 3fenA1 ASN 6 HD22 -0.07 0.02 0.07 -0.04 7.74 7.71 3fenA1 TRP 7 H 0.21 0.75 0.40 -0.55 7.97 8.78 3fenA1 TRP 7 HA 0.05 0.27 0.89 -0.75 4.62 5.07 3fenA1 TRP 7 HB2 -0.15 -0.03 0.01 -0.04 3.23 3.02 3fenA1 TRP 7 HB3 -0.01 -0.06 -0.14 -0.04 3.23 2.98 3fenA1 TRP 7 HD1 -0.02 0.03 -0.29 -0.04 7.22 6.90 3fenA1 TRP 7 HE1 0.08 0.36 -0.20 -0.04 10.20 10.39 3fenA1 TRP 7 HE3 0.09 -0.06 -0.59 -0.04 7.59 6.99 3fenA1 TRP 7 HZ2 0.02 0.10 -0.19 -0.04 7.44 7.33 3fenA1 TRP 7 HZ3 0.04 0.16 -0.04 -0.04 7.13 7.25 3fenA1 TRP 7 HH2 -0.03 0.02 -0.17 -0.04 7.19 6.98 3fenA1 LYS 8 H 0.29 0.61 0.38 -0.55 8.42 9.15 3fenA1 LYS 8 HA 0.24 0.22 1.04 -0.75 4.32 5.06 3fenA1 LYS 8 HB2 0.08 0.09 0.14 -0.04 1.87 2.15 3fenA1 LYS 8 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.81 3fenA1 LYS 8 HG2 0.08 0.03 0.08 -0.04 1.46 1.62 3fenA1 LYS 8 HG3 0.09 0.01 -0.05 -0.04 1.46 1.47 3fenA1 LYS 8 HD2 0.03 0.06 -0.00 -0.04 1.69 1.74 3fenA1 LYS 8 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3fenA1 LYS 8 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 3fenA1 LYS 8 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 3fenA1 ILE 9 H 0.13 0.23 0.19 -0.55 8.25 8.26 3fenA1 ILE 9 HA -0.29 0.06 0.64 -0.75 4.18 3.84 3fenA1 ILE 9 HB -0.12 -0.02 0.10 -0.04 1.89 1.82 3fenA1 ILE 9 HG12 -0.26 -0.07 -0.02 -0.04 1.49 1.10 3fenA1 ILE 9 HG13 -0.81 0.03 0.13 -0.04 1.21 0.52 3fenA1 ILE 9 HG23 -0.04 0.04 0.03 -0.04 0.93 0.91 3fenA1 ILE 9 HD13 -0.27 0.00 0.01 -0.04 0.88 0.58 3fenA1 ILE 10 H -0.16 0.60 0.53 -0.55 8.25 8.67 3fenA1 ILE 10 HA -0.03 0.26 0.90 -0.75 4.18 4.55 3fenA1 ILE 10 HB -0.00 -0.02 0.10 -0.04 1.89 1.92 3fenA1 ILE 10 HG12 0.01 -0.01 -0.20 -0.04 1.49 1.25 3fenA1 ILE 10 HG13 -0.03 -0.02 -0.16 -0.04 1.21 0.95 3fenA1 ILE 10 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 3fenA1 ILE 10 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 3fenA1 ARG 11 H -0.17 0.32 0.40 -0.55 8.46 8.46 3fenA1 ARG 11 HA -0.06 0.21 0.76 -0.75 4.34 4.50 3fenA1 ARG 11 HB2 -0.06 -0.12 0.05 -0.04 1.90 1.73 3fenA1 ARG 11 HB3 -0.04 -0.00 -0.01 -0.04 1.80 1.71 3fenA1 ARG 11 HG2 -0.02 0.23 0.07 -0.04 1.67 1.91 3fenA1 ARG 11 HG3 -0.02 -0.04 -0.29 -0.04 1.67 1.27 3fenA1 ARG 11 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.14 3fenA1 ARG 11 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 3fenA1 SER 12 H -0.04 0.33 0.20 -0.55 8.46 8.39 3fenA1 SER 12 HA -0.08 0.20 0.91 -0.75 4.49 4.77 3fenA1 SER 12 HB2 -0.13 0.11 -0.07 -0.04 3.95 3.82 3fenA1 SER 12 HB3 -0.05 0.02 0.07 -0.04 3.93 3.93 3fenA1 GLU 13 H 0.00 0.70 0.37 -0.55 8.60 9.13 3fenA1 GLU 13 HA 0.03 0.12 0.77 -0.75 4.29 4.45 3fenA1 GLU 13 HB2 0.02 0.01 0.18 -0.04 2.09 2.25 3fenA1 GLU 13 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 3fenA1 GLU 13 HG2 0.01 0.06 0.13 -0.04 2.34 2.50 3fenA1 GLU 13 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 3fenA1 ASN 14 H 0.05 0.20 0.17 -0.55 8.53 8.40 3fenA1 ASN 14 HA 0.04 0.00 0.35 -0.75 4.76 4.39 3fenA1 ASN 14 HB2 0.04 0.00 -0.33 -0.04 2.88 2.55 3fenA1 ASN 14 HB3 0.04 0.00 0.08 -0.04 2.79 2.88 3fenA1 ASN 14 HD21 0.01 0.08 0.04 -0.04 7.03 7.12 3fenA1 ASN 14 HD22 0.02 -0.11 0.10 -0.04 7.74 7.71 3fenA1 PHE 15 H 0.19 0.18 -0.26 -0.55 8.34 7.90 3fenA1 PHE 15 HA -0.00 0.17 0.38 -0.75 4.62 4.41 3fenA1 PHE 15 HB2 -0.01 0.08 -0.03 -0.04 3.15 3.15 3fenA1 PHE 15 HB3 -0.01 -0.01 0.03 -0.04 3.06 3.03 3fenA1 PHE 15 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.14 3fenA1 PHE 15 HE2 -0.00 0.07 -0.23 -0.04 7.38 7.17 3fenA1 PHE 15 HZ -0.01 0.06 -0.10 -0.04 7.32 7.23 3fenA1 GLU 16 H 0.04 0.13 -0.06 -0.55 8.60 8.16 3fenA1 GLU 16 HA -0.31 0.15 0.31 -0.75 4.29 3.68 3fenA1 GLU 16 HB2 -0.03 0.08 0.03 -0.04 2.09 2.13 3fenA1 GLU 16 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.92 3fenA1 GLU 16 HG2 -0.07 -0.02 -0.19 -0.04 2.34 2.02 3fenA1 GLU 16 HG3 -0.11 0.00 -0.02 -0.04 2.34 2.18 3fenA1 GLU 17 H -0.02 -0.04 -0.41 -0.55 8.60 7.59 3fenA1 GLU 17 HA -0.04 0.00 0.36 -0.75 4.29 3.85 3fenA1 GLU 17 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 3fenA1 GLU 17 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 3fenA1 GLU 17 HG2 -0.01 -0.00 -0.19 -0.04 2.34 2.09 3fenA1 GLU 17 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 3fenA1 LEU 18 H -0.04 0.52 -0.28 -0.55 8.37 8.03 3fenA1 LEU 18 HA -0.02 0.06 0.36 -0.75 4.35 4.00 3fenA1 LEU 18 HB2 0.03 0.04 0.01 -0.04 1.64 1.69 3fenA1 LEU 18 HB3 -0.02 0.15 0.15 -0.04 1.64 1.88 3fenA1 LEU 18 HG -0.01 -0.04 -0.35 -0.04 1.64 1.20 3fenA1 LEU 18 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 3fenA1 LEU 18 HD23 0.12 0.01 -0.12 -0.04 0.89 0.86 3fenA1 LEU 19 H -0.22 0.40 -0.22 -0.55 8.37 7.78 3fenA1 LEU 19 HA -0.11 0.00 0.32 -0.75 4.35 3.80 3fenA1 LEU 19 HB2 -0.26 0.00 0.08 -0.04 1.64 1.42 3fenA1 LEU 19 HB3 -0.16 -0.04 -0.05 -0.04 1.64 1.35 3fenA1 LEU 19 HG -0.65 0.00 -0.04 -0.04 1.64 0.91 3fenA1 LEU 19 HD13 -0.41 0.00 -0.08 -0.04 0.93 0.41 3fenA1 LEU 19 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.59 3fenA1 LYS 20 H -0.09 0.47 -0.24 -0.55 8.42 8.00 3fenA1 LYS 20 HA -0.05 0.14 0.45 -0.75 4.32 4.10 3fenA1 LYS 20 HB2 -0.05 0.01 0.08 -0.04 1.87 1.86 3fenA1 LYS 20 HB3 -0.04 0.06 0.15 -0.04 1.79 1.91 3fenA1 LYS 20 HG2 -0.03 0.03 -0.15 -0.04 1.46 1.27 3fenA1 LYS 20 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 3fenA1 LYS 20 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 3fenA1 LYS 20 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3fenA1 LYS 20 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 3fenA1 LYS 20 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3fenA1 VAL 21 H -0.04 0.51 -0.10 -0.55 8.24 8.07 3fenA1 VAL 21 HA -0.02 0.11 0.47 -0.75 4.13 3.93 3fenA1 VAL 21 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 3fenA1 VAL 21 HG13 -0.01 0.02 0.04 -0.04 0.97 0.97 3fenA1 VAL 21 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 3fenA1 LEU 22 H -0.04 0.23 -0.48 -0.55 8.37 7.54 3fenA1 LEU 22 HA -0.02 0.10 0.71 -0.75 4.35 4.39 3fenA1 LEU 22 HB2 -0.04 0.04 0.08 -0.04 1.64 1.68 3fenA1 LEU 22 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.62 3fenA1 LEU 22 HG -0.02 0.08 -0.03 -0.04 1.64 1.62 3fenA1 LEU 22 HD13 -0.01 -0.05 -0.13 -0.04 0.93 0.70 3fenA1 LEU 22 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 3fenA1 GLY 23 H -0.03 0.37 -0.38 -0.55 8.43 7.85 3fenA1 GLY 23 HA2 -0.02 0.05 0.25 -0.51 4.01 3.78 3fenA1 GLY 23 HA3 -0.02 0.09 0.45 -0.51 4.01 4.02 3fenA1 VAL 24 H -0.04 0.38 -0.03 -0.55 8.24 8.00 3fenA1 VAL 24 HA -0.03 0.07 0.50 -0.75 4.13 3.92 3fenA1 VAL 24 HB -0.07 -0.05 -0.05 -0.04 2.12 1.90 3fenA1 VAL 24 HG13 -0.05 0.02 -0.17 -0.04 0.97 0.73 3fenA1 VAL 24 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 3fenA1 ASN 25 H -0.02 0.11 0.18 -0.55 8.53 8.25 3fenA1 ASN 25 HA -0.02 0.20 0.38 -0.75 4.76 4.56 3fenA1 ASN 25 HB2 -0.01 -0.03 0.17 -0.04 2.88 2.96 3fenA1 ASN 25 HB3 -0.01 0.16 0.15 -0.04 2.79 3.05 3fenA1 ASN 25 HD21 -0.01 0.03 0.04 -0.04 7.03 7.04 3fenA1 ASN 25 HD22 -0.01 0.13 0.08 -0.04 7.74 7.90 3fenA1 VAL 26 H -0.02 0.22 0.17 -0.55 8.24 8.05 3fenA1 VAL 26 HA -0.03 0.09 0.26 -0.75 4.13 3.70 3fenA1 VAL 26 HB -0.02 0.08 0.12 -0.04 2.12 2.26 3fenA1 VAL 26 HG13 -0.01 0.02 0.04 -0.04 0.97 0.97 3fenA1 VAL 26 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.88 3fenA1 MET 27 H -0.01 0.12 -0.11 -0.55 8.47 7.92 3fenA1 MET 27 HA -0.01 0.10 0.47 -0.75 4.52 4.34 3fenA1 MET 27 HB2 -0.00 0.07 0.09 -0.04 2.15 2.26 3fenA1 MET 27 HB3 -0.01 -0.04 0.08 -0.04 2.03 2.02 3fenA1 MET 27 HG2 -0.00 0.00 -0.31 -0.04 2.63 2.27 3fenA1 MET 27 HG3 -0.00 0.01 -0.06 -0.04 2.56 2.47 3fenA1 MET 27 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 3fenA1 LEU 28 H -0.01 0.13 -0.30 -0.55 8.37 7.64 3fenA1 LEU 28 HA -0.01 0.07 0.37 -0.75 4.35 4.03 3fenA1 LEU 28 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 3fenA1 LEU 28 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 3fenA1 LEU 28 HG -0.01 -0.09 0.01 -0.04 1.64 1.51 3fenA1 LEU 28 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 3fenA1 LEU 28 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 3fenA1 ARG 29 H -0.03 0.59 -0.20 -0.55 8.46 8.27 3fenA1 ARG 29 HA -0.09 0.02 0.37 -0.75 4.34 3.89 3fenA1 ARG 29 HB2 -0.05 0.08 0.04 -0.04 1.90 1.94 3fenA1 ARG 29 HB3 -0.09 -0.11 -0.08 -0.04 1.80 1.48 3fenA1 ARG 29 HG2 -0.11 -0.10 -0.16 -0.04 1.67 1.26 3fenA1 ARG 29 HG3 -0.06 0.29 -0.39 -0.04 1.67 1.47 3fenA1 ARG 29 HD2 -0.11 -0.04 -0.07 -0.04 3.22 2.96 3fenA1 ARG 29 HD3 -0.07 0.15 -0.22 -0.04 3.22 3.04 3fenA1 LYS 30 H -0.02 0.66 -0.13 -0.55 8.42 8.38 3fenA1 LYS 30 HA 0.00 0.01 0.45 -0.75 4.32 4.02 3fenA1 LYS 30 HB2 -0.00 0.12 0.13 -0.04 1.87 2.08 3fenA1 LYS 30 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 3fenA1 LYS 30 HG2 -0.01 0.17 0.07 -0.04 1.46 1.65 3fenA1 LYS 30 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 3fenA1 LYS 30 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 3fenA1 LYS 30 HD3 -0.01 -0.09 -0.09 -0.04 1.68 1.45 3fenA1 LYS 30 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 3fenA1 LYS 30 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 3fenA1 ILE 31 H 0.00 0.43 -0.27 -0.55 8.25 7.86 3fenA1 ILE 31 HA 0.02 0.00 0.49 -0.75 4.18 3.94 3fenA1 ILE 31 HB 0.01 0.00 0.16 -0.04 1.89 2.02 3fenA1 ILE 31 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 3fenA1 ILE 31 HG13 0.01 0.00 0.01 -0.04 1.21 1.19 3fenA1 ILE 31 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 3fenA1 ILE 31 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 3fenA1 GLU 32 H 0.02 0.60 -0.11 -0.55 8.60 8.56 3fenA1 GLU 32 HA 0.10 0.01 0.44 -0.75 4.29 4.08 3fenA1 GLU 32 HB2 -0.03 0.08 0.10 -0.04 2.09 2.20 3fenA1 GLU 32 HB3 0.20 -0.05 -0.04 -0.04 1.99 2.07 3fenA1 GLU 32 HG2 0.01 0.24 0.08 -0.04 2.34 2.63 3fenA1 GLU 32 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22 3fenA1 VAL 33 H 0.07 0.59 -0.19 -0.55 8.24 8.15 3fenA1 VAL 33 HA 0.28 -0.02 0.41 -0.75 4.13 4.05 3fenA1 VAL 33 HB 0.05 0.10 0.14 -0.04 2.12 2.36 3fenA1 VAL 33 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.86 3fenA1 VAL 33 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 3fenA1 ALA 34 H 0.05 0.52 -0.17 -0.55 8.40 8.26 3fenA1 ALA 34 HA 0.03 0.04 0.43 -0.75 4.34 4.09 3fenA1 ALA 34 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 3fenA1 ALA 35 H 0.06 0.58 -0.11 -0.55 8.40 8.38 3fenA1 ALA 35 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 3fenA1 ALA 35 HB3 0.05 -0.01 0.09 -0.04 1.41 1.49 3fenA1 ALA 36 H 0.08 0.54 -0.33 -0.55 8.40 8.14 3fenA1 ALA 36 HA -0.06 -0.00 0.28 -0.75 4.34 3.81 3fenA1 ALA 36 HB3 -0.15 -0.02 0.06 -0.04 1.41 1.26 3fenA1 SER 37 H 0.02 0.47 -0.60 -0.55 8.46 7.80 3fenA1 SER 37 HA -0.02 0.01 0.44 -0.75 4.49 4.17 3fenA1 SER 37 HB2 0.01 -0.08 0.12 -0.04 3.95 3.95 3fenA1 SER 37 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 3fenA1 LYS 38 H 0.00 0.30 -0.38 -0.55 8.42 7.80 3fenA1 LYS 38 HA 0.01 0.15 0.75 -0.75 4.32 4.48 3fenA1 LYS 38 HB2 0.01 0.02 -0.12 -0.04 1.87 1.74 3fenA1 LYS 38 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 3fenA1 LYS 38 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 3fenA1 LYS 38 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 3fenA1 LYS 38 HD2 0.02 0.07 0.09 -0.04 1.69 1.83 3fenA1 LYS 38 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 3fenA1 LYS 38 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3fenA1 LYS 38 HE3 0.01 -0.04 0.01 -0.04 2.99 2.94 3fenA1 PRO 39 HA 0.02 0.26 0.96 -0.51 4.44 5.17 3fenA1 PRO 39 HB2 0.07 -0.02 -0.08 -0.04 2.28 2.20 3fenA1 PRO 39 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 3fenA1 PRO 39 HG2 0.13 -0.10 0.03 -0.04 2.03 2.05 3fenA1 PRO 39 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 3fenA1 PRO 39 HD2 0.02 0.07 0.07 -0.04 3.68 3.80 3fenA1 PRO 39 HD3 -0.01 0.30 -0.33 -0.04 3.65 3.57 3fenA1 ALA 40 H 0.03 0.62 0.44 -0.55 8.40 8.94 3fenA1 ALA 40 HA 0.07 0.22 0.90 -0.75 4.34 4.77 3fenA1 ALA 40 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 3fenA1 VAL 41 H 0.09 0.45 0.30 -0.55 8.24 8.54 3fenA1 VAL 41 HA -0.02 0.33 1.15 -0.75 4.13 4.84 3fenA1 VAL 41 HB -0.00 0.01 0.12 -0.04 2.12 2.20 3fenA1 VAL 41 HG13 -0.19 -0.01 -0.19 -0.04 0.97 0.54 3fenA1 VAL 41 HG23 -0.18 -0.02 -0.21 -0.04 0.95 0.50 3fenA1 GLU 42 H 0.00 0.68 0.39 -0.55 8.60 9.12 3fenA1 GLU 42 HA 0.16 0.29 1.14 -0.75 4.29 5.12 3fenA1 GLU 42 HB2 0.07 -0.01 0.00 -0.04 2.09 2.12 3fenA1 GLU 42 HB3 0.08 -0.07 0.17 -0.04 1.99 2.12 3fenA1 GLU 42 HG2 0.16 0.02 -0.24 -0.04 2.34 2.25 3fenA1 GLU 42 HG3 0.09 0.02 -0.00 -0.04 2.34 2.41 3fenA1 ILE 43 H 0.27 0.73 0.39 -0.55 8.25 9.09 3fenA1 ILE 43 HA 0.10 0.32 1.18 -0.75 4.18 5.02 3fenA1 ILE 43 HB 0.45 0.16 0.06 -0.04 1.89 2.52 3fenA1 ILE 43 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 3fenA1 ILE 43 HG13 0.12 -0.09 -0.44 -0.04 1.21 0.76 3fenA1 ILE 43 HG23 0.29 -0.05 -0.32 -0.04 0.93 0.82 3fenA1 ILE 43 HD13 -0.14 -0.00 -0.15 -0.04 0.88 0.54 3fenA1 LYS 44 H 0.19 0.70 0.29 -0.55 8.42 9.05 3fenA1 LYS 44 HA 0.09 0.10 0.85 -0.75 4.32 4.60 3fenA1 LYS 44 HB2 0.13 -0.05 0.17 -0.04 1.87 2.09 3fenA1 LYS 44 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 3fenA1 LYS 44 HG2 0.09 0.06 -0.07 -0.04 1.46 1.51 3fenA1 LYS 44 HG3 0.26 -0.03 -0.23 -0.04 1.46 1.42 3fenA1 LYS 44 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 3fenA1 LYS 44 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 3fenA1 LYS 44 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 3fenA1 LYS 44 HE3 -0.31 -0.02 -0.08 -0.04 2.99 2.53 3fenA1 GLN 45 H 0.01 0.16 0.08 -0.55 8.47 8.17 3fenA1 GLN 45 HA -0.52 0.34 1.03 -0.75 4.36 4.46 3fenA1 GLN 45 HB2 -0.27 -0.03 -0.07 -0.04 2.15 1.74 3fenA1 GLN 45 HB3 -0.02 -0.14 0.14 -0.04 2.02 1.96 3fenA1 GLN 45 HG2 -0.27 -0.06 -0.33 -0.04 2.40 1.70 3fenA1 GLN 45 HG3 -1.37 0.10 -0.13 -0.04 2.39 0.95 3fenA1 GLN 45 HE21 0.47 0.06 0.05 -0.04 6.97 7.51 3fenA1 GLN 45 HE22 0.21 0.51 0.06 -0.04 7.69 8.44 3fenA1 GLU 46 H -0.29 0.84 0.13 -0.55 8.60 8.73 3fenA1 GLU 46 HA -0.07 0.12 0.80 -0.75 4.29 4.39 3fenA1 GLU 46 HB2 -0.09 -0.00 0.16 -0.04 2.09 2.11 3fenA1 GLU 46 HB3 -0.05 0.00 0.08 -0.04 1.99 1.98 3fenA1 GLU 46 HG2 -0.05 0.08 -0.07 -0.04 2.34 2.27 3fenA1 GLU 46 HG3 -0.08 -0.04 -0.36 -0.04 2.34 1.82 3fenA1 GLY 47 H -0.04 0.18 -0.00 -0.55 8.43 8.02 3fenA1 GLY 47 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 3fenA1 GLY 47 HA3 0.02 0.03 0.52 -0.51 4.01 4.07 3fenA1 ASP 48 H 0.08 0.17 0.26 -0.55 8.40 8.36 3fenA1 ASP 48 HA 0.43 0.14 0.61 -0.75 4.63 5.06 3fenA1 ASP 48 HB2 0.16 0.05 0.16 -0.04 2.71 3.04 3fenA1 ASP 48 HB3 0.21 -0.07 0.22 -0.04 2.70 3.01 3fenA1 THR 49 H -0.09 0.51 -0.22 -0.55 8.28 7.94 3fenA1 THR 49 HA -0.05 0.22 1.02 -0.75 4.39 4.82 3fenA1 THR 49 HB -0.09 0.04 0.19 -0.04 4.32 4.42 3fenA1 THR 49 HG23 -0.08 0.00 -0.11 -0.04 1.22 0.99 3fenA1 PHE 50 H -0.32 0.79 0.42 -0.55 8.34 8.68 3fenA1 PHE 50 HA -0.22 0.26 1.10 -0.75 4.62 5.01 3fenA1 PHE 50 HB2 -2.06 -0.03 -0.00 -0.04 3.15 1.01 3fenA1 PHE 50 HB3 -0.65 -0.00 -0.20 -0.04 3.06 2.17 3fenA1 PHE 50 HD2 -0.29 0.07 -0.28 -0.04 7.28 6.74 3fenA1 PHE 50 HE2 -0.15 -0.03 -0.15 -0.04 7.38 7.01 3fenA1 PHE 50 HZ 0.09 0.02 -0.11 -0.04 7.32 7.28 3fenA1 TYR 51 H 0.05 0.66 0.37 -0.55 8.29 8.82 3fenA1 TYR 51 HA -0.09 0.33 0.90 -0.75 4.56 4.95 3fenA1 TYR 51 HB2 -0.06 0.02 0.09 -0.04 3.06 3.07 3fenA1 TYR 51 HB3 -0.05 -0.03 0.22 -0.04 2.98 3.08 3fenA1 TYR 51 HD2 -0.01 -0.04 -0.11 -0.04 7.15 6.96 3fenA1 TYR 51 HE2 0.00 -0.01 -0.12 -0.04 6.85 6.68 3fenA1 ILE 52 H -0.35 0.66 0.27 -0.55 8.25 8.28 3fenA1 ILE 52 HA -0.23 0.34 1.11 -0.75 4.18 4.65 3fenA1 ILE 52 HB -0.12 -0.08 0.05 -0.04 1.89 1.70 3fenA1 ILE 52 HG12 0.02 0.10 -0.16 -0.04 1.49 1.40 3fenA1 ILE 52 HG13 -0.02 -0.09 -0.54 -0.04 1.21 0.52 3fenA1 ILE 52 HG23 -0.19 0.00 -0.21 -0.04 0.93 0.50 3fenA1 ILE 52 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.64 3fenA1 LYS 53 H -0.28 0.71 0.36 -0.55 8.42 8.65 3fenA1 LYS 53 HA -0.23 0.32 1.21 -0.75 4.32 4.86 3fenA1 LYS 53 HB2 -0.23 -0.03 0.02 -0.04 1.87 1.60 3fenA1 LYS 53 HB3 -0.05 -0.05 0.17 -0.04 1.79 1.82 3fenA1 LYS 53 HG2 -0.01 -0.03 -0.32 -0.04 1.46 1.06 3fenA1 LYS 53 HG3 -0.03 0.10 -0.06 -0.04 1.46 1.43 3fenA1 LYS 53 HD2 0.06 -0.00 -0.11 -0.04 1.69 1.60 3fenA1 LYS 53 HD3 0.15 -0.01 -0.08 -0.04 1.68 1.71 3fenA1 LYS 53 HE2 0.17 -0.01 -0.05 -0.04 2.99 3.06 3fenA1 LYS 53 HE3 0.06 -0.02 -0.09 -0.04 2.99 2.91 3fenA1 THR 54 H -0.09 0.66 0.37 -0.55 8.28 8.67 3fenA1 THR 54 HA -0.06 0.33 1.16 -0.75 4.39 5.07 3fenA1 THR 54 HB -0.08 -0.10 0.13 -0.04 4.32 4.23 3fenA1 THR 54 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.01 3fenA1 SER 55 H -0.01 0.72 0.42 -0.55 8.46 9.05 3fenA1 SER 55 HA -0.00 0.19 1.20 -0.75 4.49 5.13 3fenA1 SER 55 HB2 0.01 -0.03 0.15 -0.04 3.95 4.03 3fenA1 SER 55 HB3 0.01 0.06 0.03 -0.04 3.93 4.00 3fenA1 THR 56 H 0.01 0.73 0.42 -0.55 8.28 8.89 3fenA1 THR 56 HA 0.01 0.32 0.79 -0.75 4.39 4.76 3fenA1 THR 56 HB 0.01 0.12 0.18 -0.04 4.32 4.59 3fenA1 THR 56 HG23 -0.00 0.00 -0.27 -0.04 1.22 0.90 3fenA1 THR 57 H 0.02 0.27 0.20 -0.55 8.28 8.21 3fenA1 THR 57 HA 0.01 0.13 0.35 -0.75 4.39 4.13 3fenA1 THR 57 HB 0.01 0.08 0.14 -0.04 4.32 4.51 3fenA1 THR 57 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 3fenA1 VAL 58 H 0.02 -0.03 -0.30 -0.55 8.24 7.38 3fenA1 VAL 58 HA 0.02 0.00 0.82 -0.75 4.13 4.21 3fenA1 VAL 58 HB 0.02 0.00 0.03 -0.04 2.12 2.13 3fenA1 VAL 58 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 3fenA1 VAL 58 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.83 3fenA1 ARG 59 H 0.01 0.20 -0.05 -0.55 8.46 8.08 3fenA1 ARG 59 HA 0.01 0.17 0.55 -0.75 4.34 4.31 3fenA1 ARG 59 HB2 0.01 0.05 0.02 -0.04 1.90 1.94 3fenA1 ARG 59 HB3 0.01 0.13 -0.34 -0.04 1.80 1.56 3fenA1 ARG 59 HG2 0.02 -0.15 -0.20 -0.04 1.67 1.29 3fenA1 ARG 59 HG3 0.00 0.01 -0.44 -0.04 1.67 1.20 3fenA1 ARG 59 HD2 0.01 -0.02 -0.18 -0.04 3.22 2.99 3fenA1 ARG 59 HD3 0.01 0.05 -0.18 -0.04 3.22 3.06 3fenA1 THR 60 H 0.01 0.27 0.18 -0.55 8.28 8.19 3fenA1 THR 60 HA -0.00 0.29 1.06 -0.75 4.39 4.99 3fenA1 THR 60 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 3fenA1 THR 60 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 3fenA1 THR 61 H -0.02 0.76 0.35 -0.55 8.28 8.82 3fenA1 THR 61 HA -0.00 0.00 0.93 -0.75 4.39 4.57 3fenA1 THR 61 HB -0.06 0.00 0.09 -0.04 4.32 4.32 3fenA1 THR 61 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 3fenA1 GLU 62 H 0.01 0.31 0.18 -0.55 8.60 8.55 3fenA1 GLU 62 HA -0.16 0.32 1.10 -0.75 4.29 4.79 3fenA1 GLU 62 HB2 0.07 -0.01 0.10 -0.04 2.09 2.21 3fenA1 GLU 62 HB3 0.11 0.04 -0.06 -0.04 1.99 2.04 3fenA1 GLU 62 HG2 0.04 0.02 -0.05 -0.04 2.34 2.30 3fenA1 GLU 62 HG3 0.03 -0.09 -0.40 -0.04 2.34 1.85 3fenA1 ILE 63 H -0.15 0.68 0.33 -0.55 8.25 8.56 3fenA1 ILE 63 HA 0.09 0.26 1.03 -0.75 4.18 4.81 3fenA1 ILE 63 HB 0.21 0.03 -0.04 -0.04 1.89 2.06 3fenA1 ILE 63 HG12 -0.04 0.08 0.03 -0.04 1.49 1.52 3fenA1 ILE 63 HG13 0.10 -0.07 -0.12 -0.04 1.21 1.09 3fenA1 ILE 63 HG23 0.14 -0.00 -0.13 -0.04 0.93 0.90 3fenA1 ILE 63 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.79 3fenA1 ASN 64 H 0.08 0.29 0.17 -0.55 8.53 8.53 3fenA1 ASN 64 HA -0.03 0.34 1.08 -0.75 4.76 5.39 3fenA1 ASN 64 HB2 0.06 -0.02 0.16 -0.04 2.88 3.04 3fenA1 ASN 64 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 3fenA1 ASN 64 HD21 0.23 0.01 -0.15 -0.04 7.03 7.07 3fenA1 ASN 64 HD22 0.12 -0.01 -0.14 -0.04 7.74 7.68 3fenA1 PHE 65 H -0.46 0.61 0.32 -0.55 8.34 8.25 3fenA1 PHE 65 HA -0.25 0.18 0.68 -0.75 4.62 4.48 3fenA1 PHE 65 HB2 -0.76 0.11 0.04 -0.04 3.15 2.49 3fenA1 PHE 65 HB3 -1.85 0.03 -0.24 -0.04 3.06 0.95 3fenA1 PHE 65 HD2 -0.35 0.01 -0.47 -0.04 7.28 6.43 3fenA1 PHE 65 HE2 -0.39 -0.01 -0.22 -0.04 7.38 6.72 3fenA1 PHE 65 HZ -0.71 -0.02 -0.20 -0.04 7.32 6.36 3fenA1 LYS 66 H 0.10 0.29 0.18 -0.55 8.42 8.43 3fenA1 LYS 66 HA 0.07 0.30 0.95 -0.75 4.32 4.88 3fenA1 LYS 66 HB2 0.03 -0.03 0.02 -0.04 1.87 1.86 3fenA1 LYS 66 HB3 0.07 -0.01 0.09 -0.04 1.79 1.90 3fenA1 LYS 66 HG2 0.08 0.24 -0.13 -0.04 1.46 1.61 3fenA1 LYS 66 HG3 0.08 -0.05 -0.08 -0.04 1.46 1.37 3fenA1 LYS 66 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 3fenA1 LYS 66 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 3fenA1 LYS 66 HE2 0.06 0.06 -0.01 -0.04 2.99 3.06 3fenA1 LYS 66 HE3 0.07 -0.08 -0.00 -0.04 2.99 2.94 3fenA1 VAL 67 H 0.18 0.62 0.25 -0.55 8.24 8.74 3fenA1 VAL 67 HA -0.03 -0.02 0.48 -0.75 4.13 3.80 3fenA1 VAL 67 HB 0.12 -0.02 0.18 -0.04 2.12 2.36 3fenA1 VAL 67 HG13 -0.27 -0.00 -0.10 -0.04 0.97 0.56 3fenA1 VAL 67 HG23 -0.34 0.03 -0.01 -0.04 0.95 0.60 3fenA1 GLY 68 H -0.04 0.48 0.41 -0.55 8.43 8.73 3fenA1 GLY 68 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.85 3fenA1 GLY 68 HA3 0.03 0.09 0.53 -0.51 4.01 4.15 3fenA1 GLU 69 H 0.08 0.57 -0.10 -0.55 8.60 8.60 3fenA1 GLU 69 HA 0.05 0.14 1.05 -0.75 4.29 4.78 3fenA1 GLU 69 HB2 0.10 -0.06 0.13 -0.04 2.09 2.22 3fenA1 GLU 69 HB3 0.08 0.05 0.05 -0.04 1.99 2.14 3fenA1 GLU 69 HG2 0.05 0.05 -0.07 -0.04 2.34 2.33 3fenA1 GLU 69 HG3 0.06 0.03 -0.34 -0.04 2.34 2.05 3fenA1 GLU 70 H 0.05 0.11 0.18 -0.55 8.60 8.39 3fenA1 GLU 70 HA 0.05 0.26 0.64 -0.75 4.29 4.49 3fenA1 GLU 70 HB2 0.00 -0.03 0.15 -0.04 2.09 2.18 3fenA1 GLU 70 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 3fenA1 GLU 70 HG2 -0.06 0.01 0.01 -0.04 2.34 2.26 3fenA1 GLU 70 HG3 -0.08 0.04 -0.04 -0.04 2.34 2.22 3fenA1 PHE 71 H -0.14 0.49 0.48 -0.55 8.34 8.62 3fenA1 PHE 71 HA 0.03 0.15 0.76 -0.75 4.62 4.80 3fenA1 PHE 71 HB2 0.09 0.03 0.24 -0.04 3.15 3.46 3fenA1 PHE 71 HB3 0.09 0.08 0.01 -0.04 3.06 3.20 3fenA1 PHE 71 HD2 0.04 0.20 -0.07 -0.04 7.28 7.42 3fenA1 PHE 71 HE2 -0.14 -0.08 -0.24 -0.04 7.38 6.87 3fenA1 PHE 71 HZ -0.13 -0.05 -0.23 -0.04 7.32 6.87 3fenA1 GLU 72 H 0.20 0.22 0.26 -0.55 8.60 8.72 3fenA1 GLU 72 HA -0.12 0.27 1.19 -0.75 4.29 4.88 3fenA1 GLU 72 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 3fenA1 GLU 72 HB3 0.06 -0.03 0.21 -0.04 1.99 2.19 3fenA1 GLU 72 HG2 0.03 -0.02 -0.16 -0.04 2.34 2.14 3fenA1 GLU 72 HG3 -0.01 0.12 0.16 -0.04 2.34 2.57 3fenA1 GLU 73 H -0.10 0.49 0.26 -0.55 8.60 8.71 3fenA1 GLU 73 HA 0.07 0.16 0.42 -0.75 4.29 4.19 3fenA1 GLU 73 HB2 0.10 -0.10 0.16 -0.04 2.09 2.20 3fenA1 GLU 73 HB3 0.25 0.09 -0.02 -0.04 1.99 2.27 3fenA1 GLU 73 HG2 -0.29 -0.03 -0.29 -0.04 2.34 1.69 3fenA1 GLU 73 HG3 -0.03 0.01 -0.26 -0.04 2.34 2.01 3fenA1 GLN 74 H 0.03 0.23 0.11 -0.55 8.47 8.30 3fenA1 GLN 74 HA -0.00 0.25 0.70 -0.75 4.36 4.55 3fenA1 GLN 74 HB2 0.01 -0.03 -0.07 -0.04 2.15 2.03 3fenA1 GLN 74 HB3 0.01 -0.07 -0.25 -0.04 2.02 1.67 3fenA1 GLN 74 HG2 0.01 0.00 -0.35 -0.04 2.40 2.01 3fenA1 GLN 74 HG3 0.02 -0.04 -0.44 -0.04 2.39 1.89 3fenA1 GLN 74 HE21 0.01 0.00 -0.04 -0.04 6.97 6.91 3fenA1 GLN 74 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 3fenA1 THR 75 H 0.00 0.60 0.11 -0.55 8.28 8.45 3fenA1 THR 75 HA 0.04 0.13 0.45 -0.75 4.39 4.26 3fenA1 THR 75 HB 0.02 -0.04 0.08 -0.04 4.32 4.33 3fenA1 THR 75 HG23 0.00 0.09 -0.09 -0.04 1.22 1.18 3fenA1 VAL 76 H 0.04 0.18 0.07 -0.55 8.24 7.99 3fenA1 VAL 76 HA 0.04 0.15 0.22 -0.75 4.13 3.78 3fenA1 VAL 76 HB 0.07 0.03 0.04 -0.04 2.12 2.22 3fenA1 VAL 76 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 3fenA1 VAL 76 HG23 0.18 0.01 -0.05 -0.04 0.95 1.04 3fenA1 ASP 77 H 0.01 -0.01 -0.41 -0.55 8.40 7.45 3fenA1 ASP 77 HA -0.00 0.21 0.69 -0.75 4.63 4.77 3fenA1 ASP 77 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 3fenA1 ASP 77 HB3 -0.02 -0.03 -0.05 -0.04 2.70 2.56 3fenA1 GLY 78 H 0.01 0.54 -0.52 -0.55 8.43 7.92 3fenA1 GLY 78 HA2 0.01 0.07 0.14 -0.51 4.01 3.72 3fenA1 GLY 78 HA3 0.01 0.14 0.27 -0.51 4.01 3.92 3fenA1 ARG 79 H 0.00 -0.08 -0.18 -0.55 8.46 7.65 3fenA1 ARG 79 HA -0.00 0.00 0.70 -0.75 4.34 4.28 3fenA1 ARG 79 HB2 -0.01 0.00 0.01 -0.04 1.90 1.86 3fenA1 ARG 79 HB3 -0.01 0.00 0.03 -0.04 1.80 1.78 3fenA1 ARG 79 HG2 -0.01 0.00 -0.10 -0.04 1.67 1.53 3fenA1 ARG 79 HG3 -0.00 -0.09 -0.21 -0.04 1.67 1.33 3fenA1 ARG 79 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 3fenA1 ARG 79 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 3fenA1 PRO 80 HA -0.01 0.27 0.68 -0.51 4.44 4.87 3fenA1 PRO 80 HB2 -0.01 -0.08 0.11 -0.04 2.28 2.26 3fenA1 PRO 80 HB3 -0.00 0.10 0.14 -0.04 2.02 2.22 3fenA1 PRO 80 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 3fenA1 PRO 80 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 3fenA1 PRO 80 HD2 -0.01 0.08 0.26 -0.04 3.68 3.97 3fenA1 PRO 80 HD3 -0.00 0.21 0.32 -0.04 3.65 4.15 3fenA1 CYS 81 H -0.04 0.63 0.31 -0.55 8.50 8.86 3fenA1 CYS 81 HA -0.05 0.07 0.88 -0.75 4.58 4.73 3fenA1 CYS 81 HB2 -0.07 -0.01 -0.20 -0.04 2.97 2.65 3fenA1 CYS 81 HB3 -0.04 -0.01 -0.41 -0.04 2.97 2.47 3fenA1 LYS 82 H -0.09 0.69 0.31 -0.55 8.42 8.78 3fenA1 LYS 82 HA -0.17 0.26 0.99 -0.75 4.32 4.65 3fenA1 LYS 82 HB2 -0.09 -0.06 0.15 -0.04 1.87 1.83 3fenA1 LYS 82 HB3 -0.11 0.03 0.02 -0.04 1.79 1.70 3fenA1 LYS 82 HG2 -0.06 -0.05 -0.06 -0.04 1.46 1.26 3fenA1 LYS 82 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.38 3fenA1 LYS 82 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 3fenA1 LYS 82 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.53 3fenA1 LYS 82 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 3fenA1 LYS 82 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 3fenA1 SER 83 H -0.49 0.78 0.41 -0.55 8.46 8.62 3fenA1 SER 83 HA -0.32 0.33 1.01 -0.75 4.49 4.76 3fenA1 SER 83 HB2 -1.75 0.03 -0.11 -0.04 3.95 2.07 3fenA1 SER 83 HB3 -0.62 -0.05 -0.15 -0.04 3.93 3.08 3fenA1 LEU 84 H -0.29 0.48 0.25 -0.55 8.37 8.26 3fenA1 LEU 84 HA -0.03 0.17 0.68 -0.75 4.35 4.41 3fenA1 LEU 84 HB2 -0.10 0.05 -0.18 -0.04 1.64 1.37 3fenA1 LEU 84 HB3 -0.14 -0.02 0.07 -0.04 1.64 1.50 3fenA1 LEU 84 HG -0.10 -0.02 -0.33 -0.04 1.64 1.15 3fenA1 LEU 84 HD13 -0.01 0.01 -0.27 -0.04 0.93 0.61 3fenA1 LEU 84 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.71 3fenA1 VAL 85 H -0.10 0.24 0.12 -0.55 8.24 7.96 3fenA1 VAL 85 HA -0.49 0.30 0.92 -0.75 4.13 4.11 3fenA1 VAL 85 HB -0.40 0.00 0.02 -0.04 2.12 1.70 3fenA1 VAL 85 HG13 -0.66 -0.02 -0.23 -0.04 0.97 0.02 3fenA1 VAL 85 HG23 -0.94 -0.00 -0.21 -0.04 0.95 -0.24 3fenA1 LYS 86 H -0.35 0.59 0.42 -0.55 8.42 8.53 3fenA1 LYS 86 HA -0.20 0.13 0.80 -0.75 4.32 4.30 3fenA1 LYS 86 HB2 -0.12 -0.01 0.02 -0.04 1.87 1.71 3fenA1 LYS 86 HB3 -0.04 0.10 0.04 -0.04 1.79 1.85 3fenA1 LYS 86 HG2 -0.07 0.06 -0.04 -0.04 1.46 1.37 3fenA1 LYS 86 HG3 -0.13 -0.05 -0.43 -0.04 1.46 0.80 3fenA1 LYS 86 HD2 -0.07 -0.02 -0.06 -0.04 1.69 1.50 3fenA1 LYS 86 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.62 3fenA1 LYS 86 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 3fenA1 LYS 86 HE3 -0.07 -0.02 -0.10 -0.04 2.99 2.75 3fenA1 TRP 87 H 0.09 0.20 0.15 -0.55 7.97 7.85 3fenA1 TRP 87 HA -0.02 0.03 0.84 -0.75 4.62 4.71 3fenA1 TRP 87 HB2 0.02 0.01 0.11 -0.04 3.23 3.33 3fenA1 TRP 87 HB3 0.03 0.11 -0.02 -0.04 3.23 3.32 3fenA1 TRP 87 HD1 0.05 0.02 0.02 -0.04 7.22 7.27 3fenA1 TRP 87 HE1 0.11 0.01 -0.03 -0.04 10.20 10.25 3fenA1 TRP 87 HE3 0.07 0.11 -0.17 -0.04 7.59 7.55 3fenA1 TRP 87 HZ2 0.28 0.09 -0.07 -0.04 7.44 7.70 3fenA1 TRP 87 HZ3 0.20 -0.06 -0.30 -0.04 7.13 6.92 3fenA1 TRP 87 HH2 0.28 0.03 -0.09 -0.04 7.19 7.37 3fenA1 GLU 88 H 0.21 0.46 0.44 -0.55 8.60 9.16 3fenA1 GLU 88 HA 0.09 0.19 0.86 -0.75 4.29 4.67 3fenA1 GLU 88 HB2 0.03 -0.02 0.00 -0.04 2.09 2.06 3fenA1 GLU 88 HB3 0.09 -0.02 0.01 -0.04 1.99 2.03 3fenA1 GLU 88 HG2 0.06 -0.01 -0.22 -0.04 2.34 2.13 3fenA1 GLU 88 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 3fenA1 SER 89 H 0.27 0.41 0.29 -0.55 8.46 8.89 3fenA1 SER 89 HA 0.06 0.24 0.50 -0.75 4.49 4.54 3fenA1 SER 89 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 3fenA1 SER 89 HB3 0.07 0.19 -0.18 -0.04 3.93 3.97 3fenA1 GLU 90 H -0.02 0.22 0.15 -0.55 8.60 8.41 3fenA1 GLU 90 HA -0.35 0.00 0.41 -0.75 4.29 3.59 3fenA1 GLU 90 HB2 -0.10 0.00 0.14 -0.04 2.09 2.09 3fenA1 GLU 90 HB3 -0.08 0.00 0.06 -0.04 1.99 1.93 3fenA1 GLU 90 HG2 -0.22 0.07 0.13 -0.04 2.34 2.28 3fenA1 GLU 90 HG3 -0.34 -0.00 0.09 -0.04 2.34 2.04 3fenA1 ASN 91 H 0.09 -0.03 -0.41 -0.55 8.53 7.63 3fenA1 ASN 91 HA 0.18 0.00 0.87 -0.75 4.76 5.05 3fenA1 ASN 91 HB2 0.09 0.00 -0.04 -0.04 2.88 2.88 3fenA1 ASN 91 HB3 0.06 0.00 0.18 -0.04 2.79 2.99 3fenA1 ASN 91 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 3fenA1 ASN 91 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.69 3fenA1 LYS 92 H 0.36 0.28 -0.13 -0.55 8.42 8.38 3fenA1 LYS 92 HA 0.36 0.37 1.19 -0.75 4.32 5.49 3fenA1 LYS 92 HB2 0.16 0.02 -0.21 -0.04 1.87 1.80 3fenA1 LYS 92 HB3 0.16 -0.09 -0.02 -0.04 1.79 1.80 3fenA1 LYS 92 HG2 0.09 -0.04 -0.38 -0.04 1.46 1.09 3fenA1 LYS 92 HG3 0.13 0.06 -0.16 -0.04 1.46 1.45 3fenA1 LYS 92 HD2 0.08 0.00 -0.13 -0.04 1.69 1.60 3fenA1 LYS 92 HD3 0.07 0.00 -0.14 -0.04 1.68 1.57 3fenA1 LYS 92 HE2 0.03 0.00 -0.14 -0.04 2.99 2.84 3fenA1 LYS 92 HE3 0.06 -0.03 -0.17 -0.04 2.99 2.82 3fenA1 MET 93 H 0.10 0.70 0.40 -0.55 8.47 9.13 3fenA1 MET 93 HA -0.11 0.00 1.13 -0.75 4.52 4.79 3fenA1 MET 93 HB2 -0.71 0.00 -0.03 -0.04 2.15 1.37 3fenA1 MET 93 HB3 -0.89 0.00 -0.11 -0.04 2.03 0.99 3fenA1 MET 93 HG2 -0.17 0.00 0.17 -0.04 2.63 2.59 3fenA1 MET 93 HG3 -0.39 0.00 -0.25 -0.04 2.56 1.88 3fenA1 MET 93 HE3 -1.03 0.03 -0.13 -0.04 2.10 0.93 3fenA1 VAL 94 H -0.31 0.75 0.43 -0.55 8.24 8.56 3fenA1 VAL 94 HA -0.32 0.00 1.17 -0.75 4.13 4.22 3fenA1 VAL 94 HB -0.18 0.00 0.00 -0.04 2.12 1.90 3fenA1 VAL 94 HG13 -0.06 -0.02 -0.23 -0.04 0.97 0.62 3fenA1 VAL 94 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.73 3fenA1 CYS 95 H -0.73 0.87 0.41 -0.55 8.50 8.50 3fenA1 CYS 95 HA -0.64 0.35 1.06 -0.75 4.58 4.59 3fenA1 CYS 95 HB2 -2.19 -0.05 -0.16 -0.04 2.97 0.52 3fenA1 CYS 95 HB3 -2.58 -0.06 0.13 -0.04 2.97 0.41 3fenA1 GLU 96 H -0.33 0.53 0.35 -0.55 8.60 8.60 3fenA1 GLU 96 HA -0.21 0.17 1.01 -0.75 4.29 4.51 3fenA1 GLU 96 HB2 -0.17 0.02 0.14 -0.04 2.09 2.04 3fenA1 GLU 96 HB3 -0.13 0.05 0.02 -0.04 1.99 1.89 3fenA1 GLU 96 HG2 -0.16 0.00 -0.07 -0.04 2.34 2.08 3fenA1 GLU 96 HG3 -0.17 -0.00 -0.05 -0.04 2.34 2.08 3fenA1 GLN 97 H -0.12 0.40 0.31 -0.55 8.47 8.52 3fenA1 GLN 97 HA -0.16 0.32 0.98 -0.75 4.36 4.74 3fenA1 GLN 97 HB2 -0.05 0.08 0.00 -0.04 2.15 2.14 3fenA1 GLN 97 HB3 -0.06 -0.04 -0.16 -0.04 2.02 1.72 3fenA1 GLN 97 HG2 -0.08 0.03 -0.34 -0.04 2.40 1.96 3fenA1 GLN 97 HG3 -0.11 -0.03 -0.41 -0.04 2.39 1.81 3fenA1 GLN 97 HE21 0.21 0.01 -0.19 -0.04 6.97 6.97 3fenA1 GLN 97 HE22 0.29 0.01 -0.27 -0.04 7.69 7.68 3fenA1 LYS 98 H -0.11 0.73 0.33 -0.55 8.42 8.81 3fenA1 LYS 98 HA -0.05 0.00 0.77 -0.75 4.32 4.28 3fenA1 LYS 98 HB2 -0.05 -0.06 0.09 -0.04 1.87 1.81 3fenA1 LYS 98 HB3 -0.07 -0.05 -0.06 -0.04 1.79 1.58 3fenA1 LYS 98 HG2 -0.08 0.03 0.04 -0.04 1.46 1.40 3fenA1 LYS 98 HG3 -0.06 -0.09 0.02 -0.04 1.46 1.28 3fenA1 LYS 98 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 3fenA1 LYS 98 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 3fenA1 LYS 98 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 3fenA1 LYS 98 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 3fenA1 LEU 99 H -0.04 0.20 0.06 -0.55 8.37 8.05 3fenA1 LEU 99 HA -0.03 0.10 0.47 -0.75 4.35 4.13 3fenA1 LEU 99 HB2 -0.02 0.11 -0.11 -0.04 1.64 1.58 3fenA1 LEU 99 HB3 -0.02 0.15 -0.18 -0.04 1.64 1.55 3fenA1 LEU 99 HG -0.02 -0.11 -0.08 -0.04 1.64 1.39 3fenA1 LEU 99 HD13 -0.02 0.01 -0.35 -0.04 0.93 0.54 3fenA1 LEU 99 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 3fenA1 LEU 100 H -0.03 0.53 0.25 -0.55 8.37 8.58 3fenA1 LEU 100 HA -0.03 0.06 0.47 -0.75 4.35 4.10 3fenA1 LEU 100 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 3fenA1 LEU 100 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.55 3fenA1 LEU 100 HG -0.03 -0.06 -0.46 -0.04 1.64 1.05 3fenA1 LEU 100 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 3fenA1 LEU 100 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 3fenA1 LYS 101 H -0.02 0.19 0.04 -0.55 8.42 8.07 3fenA1 LYS 101 HA -0.01 0.16 0.75 -0.75 4.32 4.47 3fenA1 LYS 101 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 3fenA1 LYS 101 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 3fenA1 LYS 101 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.39 3fenA1 LYS 101 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.49 3fenA1 LYS 101 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 3fenA1 LYS 101 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3fenA1 LYS 101 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 3fenA1 LYS 101 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 3fenA1 GLY 102 H -0.01 0.14 0.06 -0.55 8.43 8.08 3fenA1 GLY 102 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3fenA1 GLY 102 HA3 -0.01 0.16 0.44 -0.51 4.01 4.09 3fenA1 GLU 103 H -0.01 0.19 0.22 -0.55 8.60 8.45 3fenA1 GLU 103 HA -0.02 0.19 0.88 -0.75 4.29 4.59 3fenA1 GLU 103 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.07 3fenA1 GLU 103 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 3fenA1 GLU 103 HG2 -0.01 0.11 -0.16 -0.04 2.34 2.24 3fenA1 GLU 103 HG3 -0.01 -0.09 -0.18 -0.04 2.34 2.02 3fenA1 GLY 104 H -0.02 0.31 0.22 -0.55 8.43 8.39 3fenA1 GLY 104 HA2 -0.01 0.07 0.41 -0.51 4.01 3.97 3fenA1 GLY 104 HA3 -0.01 0.07 0.38 -0.51 4.01 3.95 3fenA1 PRO 105 HA -0.01 0.06 0.50 -0.51 4.44 4.48 3fenA1 PRO 105 HB2 -0.01 -0.01 -0.11 -0.04 2.28 2.11 3fenA1 PRO 105 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3fenA1 PRO 105 HG2 -0.01 0.06 0.07 -0.04 2.03 2.10 3fenA1 PRO 105 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 3fenA1 PRO 105 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 3fenA1 PRO 105 HD3 -0.01 0.16 0.22 -0.04 3.65 3.98 3fenA1 LYS 106 H -0.01 0.09 0.22 -0.55 8.42 8.16 3fenA1 LYS 106 HA -0.02 0.13 0.63 -0.75 4.32 4.31 3fenA1 LYS 106 HB2 -0.02 0.03 0.19 -0.04 1.87 2.03 3fenA1 LYS 106 HB3 -0.02 -0.09 0.22 -0.04 1.79 1.86 3fenA1 LYS 106 HG2 -0.04 0.06 -0.11 -0.04 1.46 1.34 3fenA1 LYS 106 HG3 -0.03 0.04 0.09 -0.04 1.46 1.51 3fenA1 LYS 106 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3fenA1 LYS 106 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 3fenA1 LYS 106 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.92 3fenA1 LYS 106 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 3fenA1 THR 107 H -0.02 0.22 0.28 -0.55 8.28 8.21 3fenA1 THR 107 HA 0.01 0.41 1.15 -0.75 4.39 5.20 3fenA1 THR 107 HB 0.04 -0.02 0.12 -0.04 4.32 4.42 3fenA1 THR 107 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 3fenA1 SER 108 H 0.04 0.53 0.43 -0.55 8.46 8.92 3fenA1 SER 108 HA -0.09 0.13 0.71 -0.75 4.49 4.48 3fenA1 SER 108 HB2 -0.15 0.11 0.20 -0.04 3.95 4.07 3fenA1 SER 108 HB3 -0.09 0.03 -0.04 -0.04 3.93 3.79 3fenA1 TRP 109 H -0.38 0.52 0.39 -0.55 7.97 7.95 3fenA1 TRP 109 HA -0.04 0.16 0.57 -0.75 4.62 4.56 3fenA1 TRP 109 HB2 -0.05 0.14 0.26 -0.04 3.23 3.54 3fenA1 TRP 109 HB3 -0.04 -0.01 0.16 -0.04 3.23 3.30 3fenA1 TRP 109 HD1 -0.07 -0.02 -0.22 -0.04 7.22 6.86 3fenA1 TRP 109 HE1 -0.09 0.02 -0.19 -0.04 10.20 9.89 3fenA1 TRP 109 HE3 -0.12 0.06 -0.47 -0.04 7.59 7.01 3fenA1 TRP 109 HZ2 -0.22 0.03 -0.20 -0.04 7.44 7.01 3fenA1 TRP 109 HZ3 -0.26 -0.04 -0.25 -0.04 7.13 6.54 3fenA1 TRP 109 HH2 -0.51 0.02 -0.21 -0.04 7.19 6.45 3fenA1 THR 110 H 0.28 0.63 0.42 -0.55 8.28 9.06 3fenA1 THR 110 HA -0.02 0.18 1.02 -0.75 4.39 4.81 3fenA1 THR 110 HB 0.03 0.10 0.13 -0.04 4.32 4.54 3fenA1 THR 110 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 3fenA1 LEU 111 H 0.10 0.49 0.32 -0.55 8.37 8.74 3fenA1 LEU 111 HA 0.14 0.00 1.03 -0.75 4.35 4.76 3fenA1 LEU 111 HB2 0.30 0.00 -0.25 -0.04 1.64 1.65 3fenA1 LEU 111 HB3 0.07 0.00 0.05 -0.04 1.64 1.72 3fenA1 LEU 111 HG 0.20 0.03 -0.18 -0.04 1.64 1.65 3fenA1 LEU 111 HD13 -0.11 0.05 -0.13 -0.04 0.93 0.70 3fenA1 LEU 111 HD23 -0.15 0.00 -0.16 -0.04 0.89 0.55 3fenA1 GLU 112 H 0.13 0.63 0.37 -0.55 8.60 9.18 3fenA1 GLU 112 HA 0.30 0.30 1.14 -0.75 4.29 5.27 3fenA1 GLU 112 HB2 0.12 -0.05 -0.07 -0.04 2.09 2.04 3fenA1 GLU 112 HB3 0.08 -0.03 0.10 -0.04 1.99 2.10 3fenA1 GLU 112 HG2 0.06 -0.02 -0.46 -0.04 2.34 1.87 3fenA1 GLU 112 HG3 0.11 0.08 -0.14 -0.04 2.34 2.34 3fenA1 LEU 113 H 0.05 0.63 0.29 -0.55 8.37 8.79 3fenA1 LEU 113 HA -0.18 0.29 1.01 -0.75 4.35 4.71 3fenA1 LEU 113 HB2 -1.26 -0.05 -0.09 -0.04 1.64 0.20 3fenA1 LEU 113 HB3 -0.54 -0.04 0.11 -0.04 1.64 1.13 3fenA1 LEU 113 HG -0.12 0.03 -0.17 -0.04 1.64 1.33 3fenA1 LEU 113 HD13 0.05 0.02 -0.21 -0.04 0.93 0.75 3fenA1 LEU 113 HD23 -0.24 -0.02 -0.26 -0.04 0.89 0.33 3fenA1 THR 114 H -0.00 0.68 0.23 -0.55 8.28 8.64 3fenA1 THR 114 HA 0.02 0.10 0.40 -0.75 4.39 4.15 3fenA1 THR 114 HB 0.03 -0.02 0.15 -0.04 4.32 4.44 3fenA1 THR 114 HG23 0.03 0.09 -0.05 -0.04 1.22 1.25 3fenA1 ASN 115 H 0.02 0.16 0.18 -0.55 8.53 8.34 3fenA1 ASN 115 HA 0.01 0.16 0.45 -0.75 4.76 4.63 3fenA1 ASN 115 HB2 0.01 -0.01 0.14 -0.04 2.88 2.99 3fenA1 ASN 115 HB3 0.02 -0.00 0.07 -0.04 2.79 2.83 3fenA1 ASN 115 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 3fenA1 ASN 115 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 3fenA1 ASP 116 H 0.03 -0.07 -0.30 -0.55 8.40 7.51 3fenA1 ASP 116 HA 0.03 0.23 0.60 -0.75 4.63 4.73 3fenA1 ASP 116 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 3fenA1 ASP 116 HB3 0.03 -0.06 0.05 -0.04 2.70 2.67 3fenA1 GLY 117 H 0.05 0.33 -0.44 -0.55 8.43 7.83 3fenA1 GLY 117 HA2 0.12 0.09 0.21 -0.51 4.01 3.92 3fenA1 GLY 117 HA3 0.09 0.14 0.43 -0.51 4.01 4.16 3fenA1 GLU 118 H 0.09 -0.13 -0.12 -0.55 8.60 7.90 3fenA1 GLU 118 HA 0.27 0.32 0.98 -0.75 4.29 5.10 3fenA1 GLU 118 HB2 0.07 -0.16 0.02 -0.04 2.09 1.97 3fenA1 GLU 118 HB3 0.09 0.05 0.00 -0.04 1.99 2.09 3fenA1 GLU 118 HG2 0.12 0.11 -0.04 -0.04 2.34 2.49 3fenA1 GLU 118 HG3 0.08 -0.03 -0.18 -0.04 2.34 2.18 3fenA1 LEU 119 H 0.14 0.65 0.32 -0.55 8.37 8.92 3fenA1 LEU 119 HA -0.22 0.31 0.99 -0.75 4.35 4.67 3fenA1 LEU 119 HB2 -1.70 0.08 -0.08 -0.04 1.64 -0.11 3fenA1 LEU 119 HB3 -0.39 -0.09 0.07 -0.04 1.64 1.19 3fenA1 LEU 119 HG -0.32 -0.06 -0.30 -0.04 1.64 0.92 3fenA1 LEU 119 HD13 -0.33 0.05 -0.14 -0.04 0.93 0.46 3fenA1 LEU 119 HD23 -1.33 0.00 -0.18 -0.04 0.89 -0.65 3fenA1 ILE 120 H 0.00 0.67 0.35 -0.55 8.25 8.72 3fenA1 ILE 120 HA 0.07 0.29 1.17 -0.75 4.18 4.96 3fenA1 ILE 120 HB 0.05 -0.09 0.11 -0.04 1.89 1.93 3fenA1 ILE 120 HG12 0.03 0.04 -0.15 -0.04 1.49 1.37 3fenA1 ILE 120 HG13 0.03 -0.03 -0.33 -0.04 1.21 0.84 3fenA1 ILE 120 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 3fenA1 ILE 120 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 3fenA1 LEU 121 H 0.12 0.74 0.38 -0.55 8.37 9.06 3fenA1 LEU 121 HA 0.08 0.29 1.09 -0.75 4.35 5.06 3fenA1 LEU 121 HB2 0.05 -0.00 0.03 -0.04 1.64 1.68 3fenA1 LEU 121 HB3 0.17 -0.07 0.20 -0.04 1.64 1.89 3fenA1 LEU 121 HG 0.04 -0.04 -0.41 -0.04 1.64 1.19 3fenA1 LEU 121 HD13 -0.11 0.06 0.01 -0.04 0.93 0.86 3fenA1 LEU 121 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 3fenA1 THR 122 H 0.13 0.44 0.33 -0.55 8.28 8.62 3fenA1 THR 122 HA 0.07 0.40 0.94 -0.75 4.39 5.04 3fenA1 THR 122 HB 0.06 0.07 0.07 -0.04 4.32 4.48 3fenA1 THR 122 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.06 3fenA1 MET 123 H 0.08 0.63 0.34 -0.55 8.47 8.98 3fenA1 MET 123 HA 0.17 0.24 1.01 -0.75 4.52 5.18 3fenA1 MET 123 HB2 0.11 -0.08 0.10 -0.04 2.15 2.24 3fenA1 MET 123 HB3 0.11 0.01 0.03 -0.04 2.03 2.14 3fenA1 MET 123 HG2 0.10 0.06 0.03 -0.04 2.63 2.78 3fenA1 MET 123 HG3 0.06 -0.06 -0.45 -0.04 2.56 2.07 3fenA1 MET 123 HE3 0.06 -0.01 -0.12 -0.04 2.10 1.99 3fenA1 THR 124 H 0.09 0.62 0.36 -0.55 8.28 8.79 3fenA1 THR 124 HA 0.04 0.38 1.05 -0.75 4.39 5.11 3fenA1 THR 124 HB 0.02 -0.08 -0.02 -0.04 4.32 4.20 3fenA1 THR 124 HG23 0.01 -0.00 -0.34 -0.04 1.22 0.85 3fenA1 ALA 125 H 0.02 0.60 0.18 -0.55 8.40 8.65 3fenA1 ALA 125 HA 0.01 0.26 0.73 -0.75 4.34 4.59 3fenA1 ALA 125 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 3fenA1 ASP 126 H -0.00 0.66 0.18 -0.55 8.40 8.69 3fenA1 ASP 126 HA -0.01 0.04 0.39 -0.75 4.63 4.30 3fenA1 ASP 126 HB2 -0.00 0.05 0.03 -0.04 2.71 2.75 3fenA1 ASP 126 HB3 -0.01 0.04 0.21 -0.04 2.70 2.90 3fenA1 ASP 127 H -0.00 0.12 0.29 -0.55 8.40 8.26 3fenA1 ASP 127 HA 0.00 0.19 0.61 -0.75 4.63 4.68 3fenA1 ASP 127 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.76 3fenA1 ASP 127 HB3 0.00 0.00 0.13 -0.04 2.70 2.79 3fenA1 VAL 128 H 0.00 0.56 0.03 -0.55 8.24 8.29 3fenA1 VAL 128 HA 0.01 0.14 0.75 -0.75 4.13 4.28 3fenA1 VAL 128 HB 0.00 0.04 0.16 -0.04 2.12 2.29 3fenA1 VAL 128 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 3fenA1 VAL 128 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 3fenA1 VAL 129 H 0.02 0.20 0.16 -0.55 8.24 8.06 3fenA1 VAL 129 HA 0.04 0.27 1.04 -0.75 4.13 4.73 3fenA1 VAL 129 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 3fenA1 VAL 129 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 3fenA1 VAL 129 HG23 0.02 0.03 -0.24 -0.04 0.95 0.72 3fenA1 CYS 130 H 0.07 0.75 0.35 -0.55 8.50 9.12 3fenA1 CYS 130 HA 0.07 0.18 0.86 -0.75 4.58 4.92 3fenA1 CYS 130 HB2 0.14 0.02 -0.07 -0.04 2.97 3.02 3fenA1 CYS 130 HB3 0.12 0.03 0.17 -0.04 2.97 3.25 3fenA1 THR 131 H 0.04 0.41 0.29 -0.55 8.28 8.47 3fenA1 THR 131 HA 0.04 0.37 1.10 -0.75 4.39 5.15 3fenA1 THR 131 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 3fenA1 THR 131 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 3fenA1 LYS 132 H 0.01 0.75 0.37 -0.55 8.42 9.00 3fenA1 LYS 132 HA -0.14 0.00 1.02 -0.75 4.32 4.45 3fenA1 LYS 132 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 3fenA1 LYS 132 HB3 -0.40 0.00 0.09 -0.04 1.79 1.44 3fenA1 LYS 132 HG2 -0.15 0.00 0.08 -0.04 1.46 1.36 3fenA1 LYS 132 HG3 -0.07 -0.10 -0.30 -0.04 1.46 0.94 3fenA1 LYS 132 HD2 -0.11 0.00 -0.07 -0.04 1.69 1.47 3fenA1 LYS 132 HD3 -0.22 0.10 -0.01 -0.04 1.68 1.51 3fenA1 LYS 132 HE2 -0.43 0.00 -0.06 -0.04 2.99 2.46 3fenA1 LYS 132 HE3 -0.41 0.00 -0.11 -0.04 2.99 2.43 3fenA1 VAL 133 H -0.24 0.62 0.39 -0.55 8.24 8.46 3fenA1 VAL 133 HA 0.00 0.34 1.21 -0.75 4.13 4.93 3fenA1 VAL 133 HB -0.06 -0.07 0.12 -0.04 2.12 2.07 3fenA1 VAL 133 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 3fenA1 VAL 133 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 3fenA1 TYR 134 H 0.21 0.71 0.44 -0.55 8.29 9.09 3fenA1 TYR 134 HA 0.11 0.20 1.06 -0.75 4.56 5.17 3fenA1 TYR 134 HB2 0.10 -0.05 -0.07 -0.04 3.06 2.99 3fenA1 TYR 134 HB3 0.31 0.03 -0.13 -0.04 2.98 3.16 3fenA1 TYR 134 HD2 0.00 0.08 -0.37 -0.04 7.15 6.83 3fenA1 TYR 134 HE2 -0.06 0.00 -0.16 -0.04 6.85 6.59 3fenA1 VAL 135 H 0.34 0.65 0.38 -0.55 8.24 9.05 3fenA1 VAL 135 HA 0.40 0.21 1.06 -0.75 4.13 5.06 3fenA1 VAL 135 HB 0.09 0.06 0.11 -0.04 2.12 2.34 3fenA1 VAL 135 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 3fenA1 VAL 135 HG23 0.08 0.02 -0.08 -0.04 0.95 0.93 3fenA1 ARG 136 H -0.05 0.25 0.23 -0.55 8.46 8.34 3fenA1 ARG 136 HA -0.93 0.16 0.62 -0.75 4.34 3.44 3fenA1 ARG 136 HB2 -1.25 0.04 0.11 -0.04 1.90 0.76 3fenA1 ARG 136 HB3 -0.38 -0.01 0.21 -0.04 1.80 1.58 3fenA1 ARG 136 HG2 -0.51 0.09 -0.04 -0.04 1.67 1.16 3fenA1 ARG 136 HG3 -1.24 -0.01 0.02 -0.04 1.67 0.40 3fenA1 ARG 136 HD2 -0.30 -0.01 0.06 -0.04 3.22 2.93 3fenA1 ARG 136 HD3 -0.23 -0.03 0.02 -0.04 3.22 2.94 3fenA1 GLU 137 H -0.35 0.76 0.39 -0.55 8.60 8.85 3fenA1 GLU 137 HA -0.09 0.14 0.41 -0.75 4.29 3.99 3fenA1 GLU 137 HB2 -0.07 0.00 0.03 -0.04 2.09 2.01 3fenA1 GLU 137 HB3 -0.13 0.00 0.15 -0.04 1.99 1.97 3fenA1 GLU 137 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.29 3fenA1 GLU 137 HG3 -0.04 0.02 0.05 -0.04 2.34 2.32