============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 10 0.840 7.567 8.559 8.041 -99.200 -91.000 PHE 18 1.000 16.697 4.173 -14.307 -99.200 -91.000 TRP 21 1.040 14.025 -1.306 -1.358 -99.200 -91.000 TRP6 21 1.020 12.472 -1.646 0.436 -99.200 -91.000 TRP 25 1.040 1.999 11.052 2.502 -99.200 -91.000 TRP6 25 1.020 2.564 11.124 4.831 -99.200 -91.000 PHE 35 1.000 2.646 4.009 -4.414 -99.200 -91.000 TYR 36 0.840 -0.095 11.103 -3.412 -99.200 -91.000 PHE 62 1.000 14.271 -5.333 -3.899 -99.200 -91.000 PHE 67 1.000 10.557 -4.217 11.916 -99.200 -91.000 PHE 69 1.000 4.257 -4.578 2.770 -99.200 -91.000 HIS 79 0.900 3.524 -1.671 -5.357 -99.200 -91.000 PHE 80 1.000 9.775 -6.226 -4.544 -99.200 -91.000 PHE 81 1.000 5.431 -0.274 3.128 -99.200 -91.000 PHE 85 1.000 7.222 2.208 14.046 -99.200 -91.000 TRP 92 1.040 1.852 2.373 6.501 -99.200 -91.000 TRP6 92 1.020 0.668 3.005 4.515 -99.200 -91.000 HIS 108 0.900 -20.898 0.829 -3.708 -99.200 -91.000 HIS 109 0.900 -26.731 -2.473 -10.287 -99.200 -91.000 HIS 110 0.900 -27.157 -5.431 -1.890 -99.200 -91.000 HIS 111 0.900 -27.932 -9.579 -7.025 -99.200 -91.000 HIS 112 0.900 -34.012 -9.333 -1.284 -99.200 -91.000 HIS 113 0.900 -38.708 -6.742 -6.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA1 MET 1 HA 0.01 -0.02 0.17 -0.75 4.52 3.92 1plsA1 MET 1 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 1plsA1 MET 1 HB3 0.00 -0.01 0.03 -0.04 2.03 2.02 1plsA1 MET 1 HG2 0.00 0.02 0.02 -0.04 2.63 2.64 1plsA1 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 1plsA1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1plsA1 GLU 2 H 0.00 0.04 0.08 -0.55 8.60 8.17 1plsA1 GLU 2 HA 0.01 0.05 0.47 -0.75 4.29 4.06 1plsA1 GLU 2 HB2 -0.01 -0.04 0.16 -0.04 2.09 2.17 1plsA1 GLU 2 HB3 -0.00 -0.03 -0.05 -0.04 1.99 1.87 1plsA1 GLU 2 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1plsA1 GLU 2 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.28 1plsA1 PRO 3 HA 0.05 -0.05 0.31 -0.51 4.44 4.24 1plsA1 PRO 3 HB2 0.06 0.08 0.01 -0.04 2.28 2.39 1plsA1 PRO 3 HB3 0.10 -0.03 0.03 -0.04 2.02 2.08 1plsA1 PRO 3 HG2 0.02 0.05 0.04 -0.04 2.03 2.10 1plsA1 PRO 3 HG3 0.01 0.00 0.04 -0.04 2.03 2.05 1plsA1 PRO 3 HD2 0.01 0.17 0.07 -0.04 3.68 3.89 1plsA1 PRO 3 HD3 0.00 0.04 0.17 -0.04 3.65 3.82 1plsA1 LYS 4 H 0.06 0.05 0.05 -0.55 8.42 8.02 1plsA1 LYS 4 HA 0.03 0.18 0.69 -0.75 4.32 4.47 1plsA1 LYS 4 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 1plsA1 LYS 4 HB3 0.02 0.22 -0.13 -0.04 1.79 1.86 1plsA1 LYS 4 HG2 0.04 -0.10 0.13 -0.04 1.46 1.49 1plsA1 LYS 4 HG3 0.03 -0.10 0.16 -0.04 1.46 1.51 1plsA1 LYS 4 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1plsA1 LYS 4 HD3 0.02 0.20 0.06 -0.04 1.68 1.93 1plsA1 LYS 4 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 1plsA1 LYS 4 HE3 0.02 -0.07 0.04 -0.04 2.99 2.94 1plsA1 ARG 5 H 0.05 0.18 -0.03 -0.55 8.46 8.11 1plsA1 ARG 5 HA 0.03 0.16 0.90 -0.75 4.34 4.67 1plsA1 ARG 5 HB2 0.08 -0.01 -0.12 -0.04 1.90 1.80 1plsA1 ARG 5 HB3 0.03 -0.01 -0.23 -0.04 1.80 1.56 1plsA1 ARG 5 HG2 0.10 0.05 -0.15 -0.04 1.67 1.64 1plsA1 ARG 5 HG3 0.08 0.11 -0.33 -0.04 1.67 1.48 1plsA1 ARG 5 HD2 0.18 -0.01 -0.10 -0.04 3.22 3.25 1plsA1 ARG 5 HD3 0.24 0.04 -0.05 -0.04 3.22 3.41 1plsA1 ILE 6 H -0.03 0.25 0.24 -0.55 8.25 8.16 1plsA1 ILE 6 HA -0.05 0.10 0.52 -0.75 4.18 4.00 1plsA1 ILE 6 HB -0.09 0.27 0.18 -0.04 1.89 2.20 1plsA1 ILE 6 HG12 -0.04 0.05 0.01 -0.04 1.49 1.48 1plsA1 ILE 6 HG13 -0.03 -0.19 0.08 -0.04 1.21 1.03 1plsA1 ILE 6 HG23 -0.11 0.00 -0.16 -0.04 0.93 0.62 1plsA1 ILE 6 HD13 -0.04 0.02 -0.20 -0.04 0.88 0.62 1plsA1 ARG 7 H -0.19 0.36 0.09 -0.55 8.46 8.17 1plsA1 ARG 7 HA -0.26 0.20 0.83 -0.75 4.34 4.36 1plsA1 ARG 7 HB2 -0.46 -0.04 -0.03 -0.04 1.90 1.32 1plsA1 ARG 7 HB3 -1.17 -0.06 0.05 -0.04 1.80 0.58 1plsA1 ARG 7 HG2 -0.28 0.18 0.07 -0.04 1.67 1.60 1plsA1 ARG 7 HG3 -0.37 -0.01 -0.03 -0.04 1.67 1.22 1plsA1 ARG 7 HD2 -0.46 -0.04 -0.09 -0.04 3.22 2.59 1plsA1 ARG 7 HD3 -0.97 -0.05 -0.16 -0.04 3.22 2.00 1plsA1 GLU 8 H -0.12 0.24 0.07 -0.55 8.60 8.25 1plsA1 GLU 8 HA -0.00 0.30 1.18 -0.75 4.29 5.02 1plsA1 GLU 8 HB2 0.10 0.05 0.02 -0.04 2.09 2.22 1plsA1 GLU 8 HB3 0.12 -0.08 -0.04 -0.04 1.99 1.96 1plsA1 GLU 8 HG2 0.09 -0.03 0.15 -0.04 2.34 2.51 1plsA1 GLU 8 HG3 0.42 0.01 -0.07 -0.04 2.34 2.66 1plsA1 GLY 9 H -0.39 0.54 0.31 -0.55 8.43 8.34 1plsA1 GLY 9 HA2 -0.20 0.11 0.50 -0.51 4.01 3.91 1plsA1 GLY 9 HA3 0.24 -0.03 0.33 -0.51 4.01 4.04 1plsA1 TYR 10 H -0.07 0.13 0.06 -0.55 8.29 7.86 1plsA1 TYR 10 HA -0.21 0.33 1.01 -0.75 4.56 4.94 1plsA1 TYR 10 HB2 0.25 0.04 -0.04 -0.04 3.06 3.27 1plsA1 TYR 10 HB3 0.71 -0.02 -0.20 -0.04 2.98 3.43 1plsA1 TYR 10 HD2 0.17 -0.05 0.00 -0.04 7.15 7.23 1plsA1 TYR 10 HE2 0.16 0.01 0.03 -0.04 6.85 7.01 1plsA1 LEU 11 H -0.59 0.27 0.14 -0.55 8.37 7.64 1plsA1 LEU 11 HA -0.35 0.19 1.01 -0.75 4.35 4.45 1plsA1 LEU 11 HB2 -1.40 0.01 -0.19 -0.04 1.64 0.02 1plsA1 LEU 11 HB3 -0.05 0.32 0.01 -0.04 1.64 1.87 1plsA1 LEU 11 HG -0.86 -0.02 -0.15 -0.04 1.64 0.58 1plsA1 LEU 11 HD13 -0.50 -0.03 -0.34 -0.04 0.93 0.02 1plsA1 LEU 11 HD23 -2.10 -0.01 -0.17 -0.04 0.89 -1.43 1plsA1 VAL 12 H -0.04 0.40 0.24 -0.55 8.24 8.29 1plsA1 VAL 12 HA -0.18 0.24 0.60 -0.75 4.13 4.03 1plsA1 VAL 12 HB 0.07 -0.02 -0.32 -0.04 2.12 1.81 1plsA1 VAL 12 HG13 0.34 -0.03 0.13 -0.04 0.97 1.37 1plsA1 VAL 12 HG23 -0.04 0.07 -0.47 -0.04 0.95 0.47 1plsA1 LYS 13 H -0.40 0.46 0.17 -0.55 8.42 8.10 1plsA1 LYS 13 HA -0.70 0.16 0.89 -0.75 4.32 3.91 1plsA1 LYS 13 HB2 -0.67 0.03 -0.17 -0.04 1.87 1.03 1plsA1 LYS 13 HB3 -0.58 0.02 -0.13 -0.04 1.79 1.06 1plsA1 LYS 13 HG2 -0.44 0.04 -0.21 -0.04 1.46 0.81 1plsA1 LYS 13 HG3 -0.40 -0.02 -0.22 -0.04 1.46 0.78 1plsA1 LYS 13 HD2 -0.93 -0.03 -0.29 -0.04 1.69 0.41 1plsA1 LYS 13 HD3 -1.03 0.02 -0.20 -0.04 1.68 0.44 1plsA1 LYS 13 HE2 -0.20 0.03 -0.16 -0.04 2.99 2.62 1plsA1 LYS 13 HE3 0.03 -0.01 -0.18 -0.04 2.99 2.80 1plsA1 LYS 14 H -0.91 0.46 0.09 -0.55 8.42 7.51 1plsA1 LYS 14 HA -0.53 0.05 0.84 -0.75 4.32 3.92 1plsA1 LYS 14 HB2 -1.64 0.25 0.24 -0.04 1.87 0.67 1plsA1 LYS 14 HB3 -0.96 0.10 0.32 -0.04 1.79 1.20 1plsA1 LYS 14 HG2 -0.13 -0.02 0.04 -0.04 1.46 1.30 1plsA1 LYS 14 HG3 0.13 -0.06 0.06 -0.04 1.46 1.54 1plsA1 LYS 14 HD2 -0.13 -0.00 0.07 -0.04 1.69 1.58 1plsA1 LYS 14 HD3 0.21 -0.08 0.06 -0.04 1.68 1.83 1plsA1 LYS 14 HE2 0.22 0.05 -0.06 -0.04 2.99 3.16 1plsA1 LYS 14 HE3 0.05 0.10 -0.73 -0.04 2.99 2.38 1plsA1 GLY 15 H -0.22 0.15 -0.08 -0.55 8.43 7.73 1plsA1 GLY 15 HA2 -0.07 -0.02 0.36 -0.51 4.01 3.77 1plsA1 GLY 15 HA3 -0.21 0.17 0.47 -0.51 4.01 3.94 1plsA1 SER 16 H -0.05 0.10 0.09 -0.55 8.46 8.04 1plsA1 SER 16 HA -0.04 0.10 0.39 -0.75 4.49 4.19 1plsA1 SER 16 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.86 1plsA1 SER 16 HB3 -0.00 0.25 0.38 -0.04 3.93 4.52 1plsA1 VAL 17 H -0.09 -0.03 0.04 -0.55 8.24 7.61 1plsA1 VAL 17 HA -0.30 0.28 0.77 -0.75 4.13 4.12 1plsA1 VAL 17 HB -0.15 -0.01 0.14 -0.04 2.12 2.06 1plsA1 VAL 17 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.76 1plsA1 VAL 17 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 1plsA1 PHE 18 H -0.07 0.16 0.00 -0.55 8.34 7.88 1plsA1 PHE 18 HA 0.03 0.18 0.70 -0.75 4.62 4.78 1plsA1 PHE 18 HB2 0.03 -0.02 0.17 -0.04 3.15 3.29 1plsA1 PHE 18 HB3 0.03 0.05 0.14 -0.04 3.06 3.24 1plsA1 PHE 18 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 1plsA1 PHE 18 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 1plsA1 PHE 18 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1plsA1 ASN 19 H 0.13 0.29 -0.21 -0.55 8.53 8.20 1plsA1 ASN 19 HA 0.18 -0.03 0.30 -0.75 4.76 4.46 1plsA1 ASN 19 HB2 0.14 0.13 0.06 -0.04 2.88 3.17 1plsA1 ASN 19 HB3 0.18 -0.00 0.05 -0.04 2.79 2.97 1plsA1 ASN 19 HD21 0.06 0.01 -0.04 -0.04 7.03 7.02 1plsA1 ASN 19 HD22 0.08 0.01 -0.03 -0.04 7.74 7.76 1plsA1 THR 20 H 0.10 0.03 -0.03 -0.55 8.28 7.83 1plsA1 THR 20 HA 0.25 0.23 0.64 -0.75 4.39 4.76 1plsA1 THR 20 HB 0.13 -0.10 0.08 -0.04 4.32 4.39 1plsA1 THR 20 HG23 0.13 0.05 -0.46 -0.04 1.22 0.90 1plsA1 TRP 21 H 0.22 0.21 -0.01 -0.55 7.97 7.84 1plsA1 TRP 21 HA -0.06 0.13 0.54 -0.75 4.62 4.48 1plsA1 TRP 21 HB2 0.01 -0.04 -0.10 -0.04 3.23 3.06 1plsA1 TRP 21 HB3 -0.04 -0.01 -0.02 -0.04 3.23 3.12 1plsA1 TRP 21 HD1 0.02 -0.05 -0.42 -0.04 7.22 6.73 1plsA1 TRP 21 HE1 -1.80 -0.05 -0.04 -0.04 10.20 8.27 1plsA1 TRP 21 HE3 -0.08 -0.03 -0.14 -0.04 7.59 7.29 1plsA1 TRP 21 HZ2 -0.37 -0.09 -0.15 -0.04 7.44 6.79 1plsA1 TRP 21 HZ3 -0.13 -0.12 0.03 -0.04 7.13 6.87 1plsA1 TRP 21 HH2 -0.27 -0.09 -0.60 -0.04 7.19 6.19 1plsA1 LYS 22 H -0.14 0.30 0.03 -0.55 8.42 8.05 1plsA1 LYS 22 HA 0.08 0.19 0.90 -0.75 4.32 4.74 1plsA1 LYS 22 HB2 -0.02 0.01 0.05 -0.04 1.87 1.87 1plsA1 LYS 22 HB3 0.03 0.06 0.08 -0.04 1.79 1.92 1plsA1 LYS 22 HG2 0.06 -0.30 -0.78 -0.04 1.46 0.39 1plsA1 LYS 22 HG3 0.03 -0.02 -0.10 -0.04 1.46 1.33 1plsA1 LYS 22 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1plsA1 LYS 22 HD3 0.07 0.08 0.12 -0.04 1.68 1.91 1plsA1 LYS 22 HE2 0.13 0.11 -0.04 -0.04 2.99 3.15 1plsA1 LYS 22 HE3 0.08 -0.06 -0.04 -0.04 2.99 2.93 1plsA1 PRO 23 HA -0.03 -0.02 0.03 -0.51 4.44 3.91 1plsA1 PRO 23 HB2 0.12 0.03 -0.08 -0.04 2.28 2.30 1plsA1 PRO 23 HB3 0.13 0.05 -0.03 -0.04 2.02 2.13 1plsA1 PRO 23 HG2 0.10 0.04 0.06 -0.04 2.03 2.19 1plsA1 PRO 23 HG3 0.10 0.03 0.06 -0.04 2.03 2.18 1plsA1 PRO 23 HD2 0.06 0.12 0.21 -0.04 3.68 4.02 1plsA1 PRO 23 HD3 0.09 0.17 0.20 -0.04 3.65 4.07 1plsA1 MET 24 H -0.04 0.24 -0.07 -0.55 8.47 8.05 1plsA1 MET 24 HA 0.09 0.09 0.60 -0.75 4.52 4.55 1plsA1 MET 24 HB2 -0.01 0.10 0.31 -0.04 2.15 2.50 1plsA1 MET 24 HB3 -0.12 0.08 -0.23 -0.04 2.03 1.71 1plsA1 MET 24 HG2 -0.42 -0.15 -0.07 -0.04 2.63 1.95 1plsA1 MET 24 HG3 -0.32 -0.01 -0.20 -0.04 2.56 1.99 1plsA1 MET 24 HE3 -0.54 -0.05 -0.09 -0.04 2.10 1.38 1plsA1 TRP 25 H 0.30 0.17 0.00 -0.55 7.97 7.89 1plsA1 TRP 25 HA 0.09 0.20 0.86 -0.75 4.62 5.02 1plsA1 TRP 25 HB2 0.10 -0.12 -0.62 -0.04 3.23 2.56 1plsA1 TRP 25 HB3 0.22 -0.12 -0.41 -0.04 3.23 2.88 1plsA1 TRP 25 HD1 0.31 -0.07 -0.18 -0.04 7.22 7.25 1plsA1 TRP 25 HE1 0.14 0.01 -0.01 -0.04 10.20 10.30 1plsA1 TRP 25 HE3 0.16 -0.05 -0.16 -0.04 7.59 7.50 1plsA1 TRP 25 HZ2 0.11 0.00 -0.10 -0.04 7.44 7.41 1plsA1 TRP 25 HZ3 0.11 -0.05 -0.22 -0.04 7.13 6.93 1plsA1 TRP 25 HH2 0.13 0.01 -0.11 -0.04 7.19 7.18 1plsA1 VAL 26 H -0.90 0.48 0.22 -0.55 8.24 7.49 1plsA1 VAL 26 HA 0.05 0.02 0.81 -0.75 4.13 4.26 1plsA1 VAL 26 HB -0.36 0.14 -0.23 -0.04 2.12 1.63 1plsA1 VAL 26 HG13 -1.15 -0.00 -0.14 -0.04 0.97 -0.36 1plsA1 VAL 26 HG23 -0.25 0.01 -0.31 -0.04 0.95 0.37 1plsA1 VAL 27 H 0.11 0.59 0.15 -0.55 8.24 8.54 1plsA1 VAL 27 HA 0.15 0.20 1.02 -0.75 4.13 4.74 1plsA1 VAL 27 HB 0.15 -0.05 -0.08 -0.04 2.12 2.10 1plsA1 VAL 27 HG13 0.30 0.02 -0.12 -0.04 0.97 1.14 1plsA1 VAL 27 HG23 0.30 -0.03 0.20 -0.04 0.95 1.38 1plsA1 LEU 28 H 0.01 0.61 0.15 -0.55 8.37 8.60 1plsA1 LEU 28 HA 0.08 -0.01 0.70 -0.75 4.35 4.36 1plsA1 LEU 28 HB2 -0.01 0.08 -0.05 -0.04 1.64 1.63 1plsA1 LEU 28 HB3 0.19 0.00 0.03 -0.04 1.64 1.83 1plsA1 LEU 28 HG -0.30 -0.12 0.37 -0.04 1.64 1.54 1plsA1 LEU 28 HD13 -0.19 -0.02 -0.15 -0.04 0.93 0.54 1plsA1 LEU 28 HD23 -1.10 0.07 0.05 -0.04 0.89 -0.14 1plsA1 LEU 29 H 0.01 0.39 0.18 -0.55 8.37 8.41 1plsA1 LEU 29 HA -0.01 -0.04 0.97 -0.75 4.35 4.52 1plsA1 LEU 29 HB2 0.00 0.18 0.26 -0.04 1.64 2.04 1plsA1 LEU 29 HB3 0.01 -0.01 0.24 -0.04 1.64 1.84 1plsA1 LEU 29 HG 0.04 -0.14 -0.25 -0.04 1.64 1.25 1plsA1 LEU 29 HD13 0.03 0.01 0.28 -0.04 0.93 1.21 1plsA1 LEU 29 HD23 0.05 0.05 0.04 -0.04 0.89 0.99 1plsA1 GLU 30 H -0.00 0.22 0.20 -0.55 8.60 8.47 1plsA1 GLU 30 HA -0.01 0.11 0.47 -0.75 4.29 4.11 1plsA1 GLU 30 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 1plsA1 GLU 30 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.07 1plsA1 GLU 30 HG2 0.01 -0.15 0.06 -0.04 2.34 2.23 1plsA1 GLU 30 HG3 0.02 0.06 -0.14 -0.04 2.34 2.25 1plsA1 ASP 31 H 0.00 -0.06 -0.45 -0.55 8.40 7.34 1plsA1 ASP 31 HA 0.01 0.28 0.92 -0.75 4.63 5.09 1plsA1 ASP 31 HB2 0.01 0.02 0.14 -0.04 2.71 2.83 1plsA1 ASP 31 HB3 0.01 -0.00 -0.04 -0.04 2.70 2.63 1plsA1 GLY 32 H -0.01 0.14 -0.21 -0.55 8.43 7.80 1plsA1 GLY 32 HA2 -0.02 0.03 0.36 -0.51 4.01 3.88 1plsA1 GLY 32 HA3 -0.03 0.13 0.59 -0.51 4.01 4.19 1plsA1 ILE 33 H -0.03 0.51 0.20 -0.55 8.25 8.38 1plsA1 ILE 33 HA 0.01 0.05 1.09 -0.75 4.18 4.58 1plsA1 ILE 33 HB 0.03 -0.00 0.17 -0.04 1.89 2.05 1plsA1 ILE 33 HG12 0.11 -0.00 0.00 -0.04 1.49 1.56 1plsA1 ILE 33 HG13 0.03 -0.05 -0.08 -0.04 1.21 1.07 1plsA1 ILE 33 HG23 0.22 0.05 -0.35 -0.04 0.93 0.81 1plsA1 ILE 33 HD13 0.02 0.04 -0.06 -0.04 0.88 0.83 1plsA1 GLU 34 H -0.06 0.39 0.30 -0.55 8.60 8.69 1plsA1 GLU 34 HA -0.54 0.16 0.99 -0.75 4.29 4.14 1plsA1 GLU 34 HB2 -0.38 0.02 -0.00 -0.04 2.09 1.68 1plsA1 GLU 34 HB3 -0.17 -0.01 -0.01 -0.04 1.99 1.76 1plsA1 GLU 34 HG2 -0.01 0.08 0.33 -0.04 2.34 2.69 1plsA1 GLU 34 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1plsA1 PHE 35 H -1.38 0.57 0.36 -0.55 8.34 7.35 1plsA1 PHE 35 HA -0.25 -0.01 1.07 -0.75 4.62 4.68 1plsA1 PHE 35 HB2 -0.21 0.38 0.17 -0.04 3.15 3.46 1plsA1 PHE 35 HB3 -0.25 -0.18 -0.01 -0.04 3.06 2.58 1plsA1 PHE 35 HD2 -0.19 -0.06 -0.16 -0.04 7.28 6.83 1plsA1 PHE 35 HE2 -0.17 -0.02 -0.18 -0.04 7.38 6.97 1plsA1 PHE 35 HZ 0.10 0.02 -0.17 -0.04 7.32 7.22 1plsA1 TYR 36 H 0.45 0.29 0.04 -0.55 8.29 8.53 1plsA1 TYR 36 HA 0.16 0.05 1.01 -0.75 4.56 5.03 1plsA1 TYR 36 HB2 0.17 -0.10 0.17 -0.04 3.06 3.25 1plsA1 TYR 36 HB3 0.09 0.18 0.09 -0.04 2.98 3.30 1plsA1 TYR 36 HD2 0.24 0.04 -0.46 -0.04 7.15 6.93 1plsA1 TYR 36 HE2 0.13 0.07 -0.13 -0.04 6.85 6.87 1plsA1 LYS 37 H 0.29 -0.01 0.25 -0.55 8.42 8.40 1plsA1 LYS 37 HA 0.15 0.23 1.03 -0.75 4.32 4.98 1plsA1 LYS 37 HB2 0.11 0.00 0.17 -0.04 1.87 2.11 1plsA1 LYS 37 HB3 0.08 0.00 0.03 -0.04 1.79 1.86 1plsA1 LYS 37 HG2 0.06 0.09 0.17 -0.04 1.46 1.75 1plsA1 LYS 37 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 1plsA1 LYS 37 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 1plsA1 LYS 37 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 1plsA1 LYS 37 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1plsA1 LYS 37 HE3 0.02 0.10 0.03 -0.04 2.99 3.11 1plsA1 LYS 38 H 0.12 -0.11 0.19 -0.55 8.42 8.07 1plsA1 LYS 38 HA 0.03 0.31 0.83 -0.75 4.32 4.74 1plsA1 LYS 38 HB2 -0.04 0.03 0.01 -0.04 1.87 1.82 1plsA1 LYS 38 HB3 -0.18 -0.12 -0.06 -0.04 1.79 1.39 1plsA1 LYS 38 HG2 -0.19 -0.06 0.08 -0.04 1.46 1.24 1plsA1 LYS 38 HG3 -0.05 0.12 0.01 -0.04 1.46 1.50 1plsA1 LYS 38 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1plsA1 LYS 38 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.53 1plsA1 LYS 38 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 1plsA1 LYS 38 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 1plsA1 LYS 39 H -0.65 0.20 0.08 -0.55 8.42 7.49 1plsA1 LYS 39 HA -3.55 0.08 0.30 -0.75 4.32 0.40 1plsA1 LYS 39 HB2 -1.22 0.03 0.09 -0.04 1.87 0.74 1plsA1 LYS 39 HB3 -0.58 -0.02 0.06 -0.04 1.79 1.21 1plsA1 LYS 39 HG2 -0.30 0.03 -0.07 -0.04 1.46 1.08 1plsA1 LYS 39 HG3 -0.33 0.02 -0.17 -0.04 1.46 0.93 1plsA1 LYS 39 HD2 0.05 0.03 -0.02 -0.04 1.69 1.70 1plsA1 LYS 39 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1plsA1 LYS 39 HE2 -1.17 -0.03 -0.01 -0.04 2.99 1.75 1plsA1 LYS 39 HE3 -0.32 0.01 -0.01 -0.04 2.99 2.63 1plsA1 SER 40 H -0.35 -0.01 -0.64 -0.55 8.46 6.91 1plsA1 SER 40 HA -0.56 0.14 0.50 -0.75 4.49 3.82 1plsA1 SER 40 HB2 -0.20 0.02 0.13 -0.04 3.95 3.86 1plsA1 SER 40 HB3 -0.27 0.06 0.06 -0.04 3.93 3.74 1plsA1 ASP 41 H -0.14 0.23 0.01 -0.55 8.40 7.95 1plsA1 ASP 41 HA -0.05 0.10 0.38 -0.75 4.63 4.30 1plsA1 ASP 41 HB2 0.10 -0.40 0.30 -0.04 2.71 2.66 1plsA1 ASP 41 HB3 0.13 0.16 0.10 -0.04 2.70 3.04 1plsA1 ASN 42 H -0.23 -0.09 -0.96 -0.55 8.53 6.70 1plsA1 ASN 42 HA -0.10 0.01 0.20 -0.75 4.76 4.12 1plsA1 ASN 42 HB2 -0.02 0.14 0.38 -0.04 2.88 3.34 1plsA1 ASN 42 HB3 -0.03 -0.06 0.12 -0.04 2.79 2.78 1plsA1 ASN 42 HD21 -0.05 -0.10 -0.07 -0.04 7.03 6.77 1plsA1 ASN 42 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 1plsA1 SER 43 H 0.06 -0.03 -0.79 -0.55 8.46 7.16 1plsA1 SER 43 HA 0.10 0.23 0.80 -0.75 4.49 4.87 1plsA1 SER 43 HB2 0.04 0.03 -0.17 -0.04 3.95 3.81 1plsA1 SER 43 HB3 0.06 -0.07 0.01 -0.04 3.93 3.89 1plsA1 PRO 44 HA 0.02 -0.01 0.37 -0.51 4.44 4.31 1plsA1 PRO 44 HB2 -0.29 0.02 -0.13 -0.04 2.28 1.85 1plsA1 PRO 44 HB3 -0.40 -0.01 -0.08 -0.04 2.02 1.49 1plsA1 PRO 44 HG2 -0.02 0.06 0.00 -0.04 2.03 2.03 1plsA1 PRO 44 HG3 0.03 0.04 -0.02 -0.04 2.03 2.04 1plsA1 PRO 44 HD2 0.09 0.15 0.18 -0.04 3.68 4.05 1plsA1 PRO 44 HD3 0.25 0.15 -0.03 -0.04 3.65 3.97 1plsA1 LYS 45 H -0.03 0.46 0.46 -0.55 8.42 8.75 1plsA1 LYS 45 HA 0.03 0.12 0.68 -0.75 4.32 4.41 1plsA1 LYS 45 HB2 0.27 0.08 0.06 -0.04 1.87 2.23 1plsA1 LYS 45 HB3 0.08 -0.03 0.11 -0.04 1.79 1.91 1plsA1 LYS 45 HG2 0.15 -0.11 0.21 -0.04 1.46 1.67 1plsA1 LYS 45 HG3 0.13 0.05 -0.09 -0.04 1.46 1.51 1plsA1 LYS 45 HD2 0.05 0.02 -0.01 -0.04 1.69 1.71 1plsA1 LYS 45 HD3 0.09 0.10 -0.13 -0.04 1.68 1.70 1plsA1 LYS 45 HE2 0.10 -0.11 0.02 -0.04 2.99 2.96 1plsA1 LYS 45 HE3 0.08 0.03 -0.09 -0.04 2.99 2.97 1plsA1 GLY 46 H -0.36 0.22 0.17 -0.55 8.43 7.91 1plsA1 GLY 46 HA2 -0.14 0.04 0.42 -0.51 4.01 3.83 1plsA1 GLY 46 HA3 0.04 0.11 0.35 -0.51 4.01 4.00 1plsA1 MET 47 H -0.21 0.17 0.16 -0.55 8.47 8.05 1plsA1 MET 47 HA -0.64 0.21 1.09 -0.75 4.52 4.43 1plsA1 MET 47 HB2 -0.15 0.01 -0.05 -0.04 2.15 1.91 1plsA1 MET 47 HB3 -0.19 -0.02 -0.06 -0.04 2.03 1.72 1plsA1 MET 47 HG2 -0.31 -0.02 -0.13 -0.04 2.63 2.13 1plsA1 MET 47 HG3 -0.27 -0.09 -0.31 -0.04 2.56 1.85 1plsA1 MET 47 HE3 -0.08 0.00 -0.09 -0.04 2.10 1.89 1plsA1 ILE 48 H -0.18 0.30 0.12 -0.55 8.25 7.95 1plsA1 ILE 48 HA -0.05 0.22 0.95 -0.75 4.18 4.54 1plsA1 ILE 48 HB -0.04 -0.16 0.14 -0.04 1.89 1.78 1plsA1 ILE 48 HG12 -0.25 0.09 -0.23 -0.04 1.49 1.07 1plsA1 ILE 48 HG13 -0.03 0.08 -0.30 -0.04 1.21 0.92 1plsA1 ILE 48 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.80 1plsA1 ILE 48 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.63 1plsA1 PRO 49 HA -0.02 0.14 0.47 -0.51 4.44 4.52 1plsA1 PRO 49 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.28 1plsA1 PRO 49 HB3 -0.01 0.10 0.08 -0.04 2.02 2.15 1plsA1 PRO 49 HG2 0.01 -0.11 0.04 -0.04 2.03 1.93 1plsA1 PRO 49 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1plsA1 PRO 49 HD2 -0.01 0.08 0.24 -0.04 3.68 3.96 1plsA1 PRO 49 HD3 -0.01 0.24 0.13 -0.04 3.65 3.98 1plsA1 LEU 50 H -0.01 0.28 0.08 -0.55 8.37 8.18 1plsA1 LEU 50 HA -0.01 0.08 0.48 -0.75 4.35 4.16 1plsA1 LEU 50 HB2 -0.01 0.00 -0.36 -0.04 1.64 1.24 1plsA1 LEU 50 HB3 -0.00 0.10 0.07 -0.04 1.64 1.77 1plsA1 LEU 50 HG -0.01 -0.07 -0.45 -0.04 1.64 1.08 1plsA1 LEU 50 HD13 -0.01 -0.06 -0.13 -0.04 0.93 0.69 1plsA1 LEU 50 HD23 -0.01 0.07 -0.14 -0.04 0.89 0.77 1plsA1 LYS 51 H -0.00 0.17 -0.96 -0.55 8.42 7.08 1plsA1 LYS 51 HA -0.00 0.16 0.51 -0.75 4.32 4.24 1plsA1 LYS 51 HB2 0.00 0.20 0.04 -0.04 1.87 2.07 1plsA1 LYS 51 HB3 0.00 -0.11 -0.18 -0.04 1.79 1.46 1plsA1 LYS 51 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.34 1plsA1 LYS 51 HG3 0.00 0.00 -0.18 -0.04 1.46 1.24 1plsA1 LYS 51 HD2 0.00 0.05 -0.10 -0.04 1.69 1.60 1plsA1 LYS 51 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1plsA1 LYS 51 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1plsA1 LYS 51 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 1plsA1 GLY 52 H 0.00 0.16 0.15 -0.55 8.43 8.20 1plsA1 GLY 52 HA2 0.01 0.09 0.33 -0.51 4.01 3.92 1plsA1 GLY 52 HA3 0.01 0.17 1.00 -0.51 4.01 4.68 1plsA1 SER 53 H 0.00 -0.03 0.13 -0.55 8.46 8.01 1plsA1 SER 53 HA 0.02 0.30 0.77 -0.75 4.49 4.83 1plsA1 SER 53 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.87 1plsA1 SER 53 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1plsA1 THR 54 H 0.03 -0.02 0.06 -0.55 8.28 7.80 1plsA1 THR 54 HA 0.00 0.25 0.89 -0.75 4.39 4.78 1plsA1 THR 54 HB 0.02 0.14 0.00 -0.04 4.32 4.45 1plsA1 THR 54 HG23 0.04 -0.03 -0.21 -0.04 1.22 0.97 1plsA1 LEU 55 H 0.00 0.25 0.17 -0.55 8.37 8.25 1plsA1 LEU 55 HA -0.03 0.12 0.88 -0.75 4.35 4.56 1plsA1 LEU 55 HB2 -0.08 -0.00 -0.18 -0.04 1.64 1.34 1plsA1 LEU 55 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.55 1plsA1 LEU 55 HG -0.35 0.00 -0.03 -0.04 1.64 1.23 1plsA1 LEU 55 HD13 -0.19 0.03 -0.12 -0.04 0.93 0.61 1plsA1 LEU 55 HD23 -0.15 -0.04 -0.31 -0.04 0.89 0.35 1plsA1 THR 56 H 0.09 0.18 0.08 -0.55 8.28 8.08 1plsA1 THR 56 HA 0.06 0.17 1.01 -0.75 4.39 4.87 1plsA1 THR 56 HB 0.17 -0.34 0.35 -0.04 4.32 4.46 1plsA1 THR 56 HG23 0.10 -0.03 0.02 -0.04 1.22 1.27 1plsA1 SER 57 H 0.04 0.21 0.07 -0.55 8.46 8.23 1plsA1 SER 57 HA 0.09 -0.12 0.67 -0.75 4.49 4.38 1plsA1 SER 57 HB2 0.04 -0.01 -0.06 -0.04 3.95 3.88 1plsA1 SER 57 HB3 0.03 -0.04 -0.19 -0.04 3.93 3.69 1plsA1 PRO 58 HA 0.07 0.03 0.30 -0.51 4.44 4.34 1plsA1 PRO 58 HB2 0.04 0.19 -0.00 -0.04 2.28 2.46 1plsA1 PRO 58 HB3 0.03 -0.00 0.12 -0.04 2.02 2.14 1plsA1 PRO 58 HG2 0.02 0.05 0.07 -0.04 2.03 2.14 1plsA1 PRO 58 HG3 0.03 -0.00 0.07 -0.04 2.03 2.10 1plsA1 PRO 58 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1plsA1 PRO 58 HD3 0.03 0.12 0.36 -0.04 3.65 4.12 1plsA1 CYS 59 H 0.07 0.10 0.10 -0.55 8.50 8.21 1plsA1 CYS 59 HA 0.14 0.15 0.68 -0.75 4.58 4.80 1plsA1 CYS 59 HB2 0.23 -0.13 0.06 -0.04 2.97 3.09 1plsA1 CYS 59 HB3 0.15 0.15 0.25 -0.04 2.97 3.48 1plsA1 GLN 60 H 0.18 0.05 0.04 -0.55 8.47 8.20 1plsA1 GLN 60 HA 0.07 0.30 0.73 -0.75 4.36 4.70 1plsA1 GLN 60 HB2 0.17 0.05 0.04 -0.04 2.15 2.37 1plsA1 GLN 60 HB3 0.10 -0.09 0.12 -0.04 2.02 2.10 1plsA1 GLN 60 HG2 0.04 0.01 0.05 -0.04 2.40 2.46 1plsA1 GLN 60 HG3 0.04 0.09 0.09 -0.04 2.39 2.58 1plsA1 GLN 60 HE21 0.04 0.02 -0.03 -0.04 6.97 6.97 1plsA1 GLN 60 HE22 0.06 0.02 -0.05 -0.04 7.69 7.69 1plsA1 ASP 61 H 0.01 0.18 0.06 -0.55 8.40 8.11 1plsA1 ASP 61 HA -0.03 0.21 0.46 -0.75 4.63 4.52 1plsA1 ASP 61 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 1plsA1 ASP 61 HB3 -0.09 0.01 0.06 -0.04 2.70 2.64 1plsA1 PHE 62 H 0.10 -0.01 -0.89 -0.55 8.34 6.98 1plsA1 PHE 62 HA -0.19 0.18 0.57 -0.75 4.62 4.43 1plsA1 PHE 62 HB2 -0.32 -0.05 0.01 -0.04 3.15 2.75 1plsA1 PHE 62 HB3 -0.13 -0.03 0.14 -0.04 3.06 3.00 1plsA1 PHE 62 HD2 -1.00 0.00 -0.14 -0.04 7.28 6.10 1plsA1 PHE 62 HE2 -0.14 0.01 -0.07 -0.04 7.38 7.14 1plsA1 PHE 62 HZ 0.15 -0.00 -0.09 -0.04 7.32 7.33 1plsA1 GLY 63 H -0.06 0.45 -0.19 -0.55 8.43 8.09 1plsA1 GLY 63 HA2 -0.29 0.04 0.28 -0.51 4.01 3.54 1plsA1 GLY 63 HA3 -0.48 0.12 0.71 -0.51 4.01 3.86 1plsA1 LYS 64 H -0.13 0.29 -0.33 -0.55 8.42 7.69 1plsA1 LYS 64 HA -0.08 -0.01 0.20 -0.75 4.32 3.67 1plsA1 LYS 64 HB2 -0.05 -0.04 -0.34 -0.04 1.87 1.40 1plsA1 LYS 64 HB3 -0.07 0.07 0.03 -0.04 1.79 1.77 1plsA1 LYS 64 HG2 -0.04 -0.00 0.06 -0.04 1.46 1.44 1plsA1 LYS 64 HG3 -0.02 -0.08 0.00 -0.04 1.46 1.32 1plsA1 LYS 64 HD2 0.00 0.13 -0.19 -0.04 1.69 1.59 1plsA1 LYS 64 HD3 -0.02 -0.07 -0.13 -0.04 1.68 1.41 1plsA1 LYS 64 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1plsA1 LYS 64 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 1plsA1 ARG 65 H -0.22 -0.16 -0.86 -0.55 8.46 6.66 1plsA1 ARG 65 HA -0.15 0.22 0.68 -0.75 4.34 4.33 1plsA1 ARG 65 HB2 -0.24 -0.09 0.01 -0.04 1.90 1.54 1plsA1 ARG 65 HB3 -0.17 -0.05 0.09 -0.04 1.80 1.63 1plsA1 ARG 65 HG2 -0.12 0.03 -0.01 -0.04 1.67 1.53 1plsA1 ARG 65 HG3 -0.16 0.25 -0.07 -0.04 1.67 1.65 1plsA1 ARG 65 HD2 -0.16 -0.07 -0.01 -0.04 3.22 2.94 1plsA1 ARG 65 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.06 1plsA1 MET 66 H -0.21 0.07 -0.03 -0.55 8.47 7.74 1plsA1 MET 66 HA -0.54 0.14 0.39 -0.75 4.52 3.75 1plsA1 MET 66 HB2 -0.11 -0.02 0.09 -0.04 2.15 2.07 1plsA1 MET 66 HB3 -0.14 -0.01 0.00 -0.04 2.03 1.85 1plsA1 MET 66 HG2 -0.15 0.02 -0.03 -0.04 2.63 2.43 1plsA1 MET 66 HG3 -0.05 0.03 0.01 -0.04 2.56 2.52 1plsA1 MET 66 HE3 0.18 0.05 -0.03 -0.04 2.10 2.26 1plsA1 PHE 67 H -0.05 0.15 -0.12 -0.55 8.34 7.76 1plsA1 PHE 67 HA -0.02 0.29 0.77 -0.75 4.62 4.90 1plsA1 PHE 67 HB2 -0.05 -0.12 0.04 -0.04 3.15 2.97 1plsA1 PHE 67 HB3 -0.01 0.03 -0.01 -0.04 3.06 3.02 1plsA1 PHE 67 HD2 0.02 0.08 -0.21 -0.04 7.28 7.13 1plsA1 PHE 67 HE2 0.07 0.11 -0.02 -0.04 7.38 7.51 1plsA1 PHE 67 HZ 0.07 0.08 0.02 -0.04 7.32 7.45 1plsA1 VAL 68 H -0.04 0.26 -0.18 -0.55 8.24 7.73 1plsA1 VAL 68 HA -0.15 0.33 0.94 -0.75 4.13 4.50 1plsA1 VAL 68 HB -0.20 -0.03 -0.19 -0.04 2.12 1.66 1plsA1 VAL 68 HG13 -0.18 -0.04 -0.04 -0.04 0.97 0.66 1plsA1 VAL 68 HG23 0.06 0.05 -0.22 -0.04 0.95 0.80 1plsA1 PHE 69 H -0.63 0.44 0.27 -0.55 8.34 7.86 1plsA1 PHE 69 HA 0.02 0.21 0.94 -0.75 4.62 5.03 1plsA1 PHE 69 HB2 -0.02 0.13 0.05 -0.04 3.15 3.27 1plsA1 PHE 69 HB3 -0.07 -0.08 -0.04 -0.04 3.06 2.83 1plsA1 PHE 69 HD2 -0.17 -0.03 -0.34 -0.04 7.28 6.70 1plsA1 PHE 69 HE2 -0.17 -0.03 -0.05 -0.04 7.38 7.09 1plsA1 PHE 69 HZ 0.43 -0.01 -0.10 -0.04 7.32 7.60 1plsA1 LYS 70 H 0.32 0.51 0.28 -0.55 8.42 8.98 1plsA1 LYS 70 HA 0.07 0.28 0.93 -0.75 4.32 4.85 1plsA1 LYS 70 HB2 0.48 -0.04 -0.03 -0.04 1.87 2.24 1plsA1 LYS 70 HB3 0.24 -0.00 0.17 -0.04 1.79 2.15 1plsA1 LYS 70 HG2 0.08 0.03 -0.49 -0.04 1.46 1.05 1plsA1 LYS 70 HG3 -0.19 -0.04 -0.10 -0.04 1.46 1.09 1plsA1 LYS 70 HD2 0.47 0.02 -0.07 -0.04 1.69 2.07 1plsA1 LYS 70 HD3 0.41 -0.11 -0.04 -0.04 1.68 1.90 1plsA1 LYS 70 HE2 0.16 0.01 -0.09 -0.04 2.99 3.03 1plsA1 LYS 70 HE3 0.13 0.00 -0.17 -0.04 2.99 2.91 1plsA1 ILE 71 H 0.12 0.39 0.23 -0.55 8.25 8.44 1plsA1 ILE 71 HA 0.09 0.22 0.76 -0.75 4.18 4.49 1plsA1 ILE 71 HB 0.29 0.02 0.14 -0.04 1.89 2.30 1plsA1 ILE 71 HG12 -0.03 0.27 0.24 -0.04 1.49 1.94 1plsA1 ILE 71 HG13 0.12 -0.12 -0.12 -0.04 1.21 1.05 1plsA1 ILE 71 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.86 1plsA1 ILE 71 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 1plsA1 THR 72 H 0.05 0.20 0.08 -0.55 8.28 8.07 1plsA1 THR 72 HA 0.04 0.25 0.64 -0.75 4.39 4.56 1plsA1 THR 72 HB 0.04 -0.04 0.08 -0.04 4.32 4.35 1plsA1 THR 72 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 1plsA1 THR 73 H 0.12 0.51 0.01 -0.55 8.28 8.37 1plsA1 THR 73 HA 0.04 -0.01 0.39 -0.75 4.39 4.05 1plsA1 THR 73 HB 0.04 0.02 0.13 -0.04 4.32 4.47 1plsA1 THR 73 HG23 0.14 0.06 0.08 -0.04 1.22 1.47 1plsA1 THR 74 H 0.02 0.01 -0.17 -0.55 8.28 7.60 1plsA1 THR 74 HA 0.02 0.12 0.47 -0.75 4.39 4.25 1plsA1 THR 74 HB 0.01 0.00 0.34 -0.04 4.32 4.63 1plsA1 THR 74 HG23 0.01 -0.06 0.03 -0.04 1.22 1.16 1plsA1 LYS 75 H 0.03 -0.07 -0.84 -0.55 8.42 6.99 1plsA1 LYS 75 HA 0.02 0.16 0.55 -0.75 4.32 4.30 1plsA1 LYS 75 HB2 0.04 -0.05 0.03 -0.04 1.87 1.85 1plsA1 LYS 75 HB3 0.02 0.03 0.15 -0.04 1.79 1.96 1plsA1 LYS 75 HG2 0.01 0.06 -0.03 -0.04 1.46 1.46 1plsA1 LYS 75 HG3 0.02 -0.06 -0.06 -0.04 1.46 1.31 1plsA1 LYS 75 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1plsA1 LYS 75 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1plsA1 LYS 75 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1plsA1 LYS 75 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1plsA1 GLN 76 H 0.03 0.38 -0.74 -0.55 8.47 7.59 1plsA1 GLN 76 HA 0.03 -0.01 0.19 -0.75 4.36 3.82 1plsA1 GLN 76 HB2 0.02 -0.01 -0.37 -0.04 2.15 1.75 1plsA1 GLN 76 HB3 0.03 0.01 0.19 -0.04 2.02 2.20 1plsA1 GLN 76 HG2 0.03 -0.05 0.07 -0.04 2.40 2.41 1plsA1 GLN 76 HG3 0.03 0.02 0.03 -0.04 2.39 2.42 1plsA1 GLN 76 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 1plsA1 GLN 76 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1plsA1 GLN 77 H 0.04 0.10 -0.55 -0.55 8.47 7.51 1plsA1 GLN 77 HA -0.02 0.16 0.80 -0.75 4.36 4.55 1plsA1 GLN 77 HB2 0.07 -0.05 -0.02 -0.04 2.15 2.11 1plsA1 GLN 77 HB3 0.15 -0.07 0.13 -0.04 2.02 2.20 1plsA1 GLN 77 HG2 -0.04 0.03 0.07 -0.04 2.40 2.42 1plsA1 GLN 77 HG3 0.03 -0.01 0.01 -0.04 2.39 2.39 1plsA1 GLN 77 HE21 -0.22 -0.02 0.01 -0.04 6.97 6.71 1plsA1 GLN 77 HE22 -0.32 -0.01 -0.02 -0.04 7.69 7.30 1plsA1 ASP 78 H -0.06 0.21 0.11 -0.55 8.40 8.11 1plsA1 ASP 78 HA -0.17 0.26 0.54 -0.75 4.63 4.51 1plsA1 ASP 78 HB2 -0.07 0.00 0.13 -0.04 2.71 2.74 1plsA1 ASP 78 HB3 -1.04 -0.07 0.03 -0.04 2.70 1.58 1plsA1 HIS 79 H -0.43 0.30 0.22 -0.55 8.41 7.96 1plsA1 HIS 79 HA -0.40 0.23 0.77 -0.75 4.63 4.48 1plsA1 HIS 79 HB2 -0.05 -0.09 0.09 -0.04 3.26 3.17 1plsA1 HIS 79 HB3 -0.09 -0.04 0.05 -0.04 3.20 3.07 1plsA1 HIS 79 HD2 -0.03 0.13 -0.16 -0.04 6.97 6.86 1plsA1 HIS 79 HE1 0.23 0.01 -0.11 -0.04 7.75 7.84 1plsA1 PHE 80 H -0.68 0.30 0.09 -0.55 8.34 7.49 1plsA1 PHE 80 HA -0.13 0.40 0.96 -0.75 4.62 5.10 1plsA1 PHE 80 HB2 -0.19 -0.01 0.24 -0.04 3.15 3.15 1plsA1 PHE 80 HB3 0.09 0.03 0.06 -0.04 3.06 3.19 1plsA1 PHE 80 HD2 -0.09 0.06 0.07 -0.04 7.28 7.28 1plsA1 PHE 80 HE2 0.14 0.03 -0.01 -0.04 7.38 7.50 1plsA1 PHE 80 HZ 0.16 0.03 -0.00 -0.04 7.32 7.46 1plsA1 PHE 81 H -0.64 0.45 0.33 -0.55 8.34 7.93 1plsA1 PHE 81 HA -1.02 0.26 1.10 -0.75 4.62 4.21 1plsA1 PHE 81 HB2 -0.64 0.17 -0.05 -0.04 3.15 2.59 1plsA1 PHE 81 HB3 -0.59 -0.08 -0.19 -0.04 3.06 2.16 1plsA1 PHE 81 HD2 -0.38 0.13 -0.21 -0.04 7.28 6.78 1plsA1 PHE 81 HE2 0.01 -0.05 -0.34 -0.04 7.38 6.96 1plsA1 PHE 81 HZ -0.18 -0.05 -0.12 -0.04 7.32 6.93 1plsA1 GLN 82 H 0.31 0.42 0.29 -0.55 8.47 8.94 1plsA1 GLN 82 HA -0.24 0.34 1.23 -0.75 4.36 4.94 1plsA1 GLN 82 HB2 0.16 -0.08 -0.15 -0.04 2.15 2.04 1plsA1 GLN 82 HB3 0.35 -0.00 0.08 -0.04 2.02 2.40 1plsA1 GLN 82 HG2 0.09 0.04 0.04 -0.04 2.40 2.53 1plsA1 GLN 82 HG3 -0.00 -0.33 -0.53 -0.04 2.39 1.48 1plsA1 GLN 82 HE21 0.10 -0.05 -0.01 -0.04 6.97 6.97 1plsA1 GLN 82 HE22 0.13 0.27 -0.19 -0.04 7.69 7.87 1plsA1 ALA 83 H -0.04 0.29 0.19 -0.55 8.40 8.30 1plsA1 ALA 83 HA 0.01 0.17 0.64 -0.75 4.34 4.40 1plsA1 ALA 83 HB3 -0.10 0.01 -0.01 -0.04 1.41 1.27 1plsA1 ALA 84 H -0.47 0.05 0.16 -0.55 8.40 7.59 1plsA1 ALA 84 HA 0.06 0.27 0.89 -0.75 4.34 4.80 1plsA1 ALA 84 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1plsA1 PHE 85 H -0.64 0.03 0.12 -0.55 8.34 7.30 1plsA1 PHE 85 HA 0.01 0.20 0.40 -0.75 4.62 4.48 1plsA1 PHE 85 HB2 -0.17 -0.12 0.12 -0.04 3.15 2.95 1plsA1 PHE 85 HB3 0.03 0.28 0.12 -0.04 3.06 3.45 1plsA1 PHE 85 HD2 -0.03 0.06 -0.31 -0.04 7.28 6.96 1plsA1 PHE 85 HE2 0.05 0.10 -0.08 -0.04 7.38 7.40 1plsA1 PHE 85 HZ 0.07 0.11 -0.03 -0.04 7.32 7.43 1plsA1 LEU 86 H -1.04 0.28 0.13 -0.55 8.37 7.20 1plsA1 LEU 86 HA -1.13 0.10 0.41 -0.75 4.35 2.97 1plsA1 LEU 86 HB2 -0.19 0.12 0.11 -0.04 1.64 1.65 1plsA1 LEU 86 HB3 -0.20 -0.02 0.17 -0.04 1.64 1.56 1plsA1 LEU 86 HG -0.08 -0.05 -0.07 -0.04 1.64 1.39 1plsA1 LEU 86 HD13 0.08 0.04 -0.01 -0.04 0.93 0.99 1plsA1 LEU 86 HD23 -0.02 -0.04 -0.27 -0.04 0.89 0.52 1plsA1 GLU 87 H 0.07 0.15 -0.10 -0.55 8.60 8.17 1plsA1 GLU 87 HA 0.04 0.12 0.37 -0.75 4.29 4.06 1plsA1 GLU 87 HB2 0.18 0.01 0.10 -0.04 2.09 2.33 1plsA1 GLU 87 HB3 0.51 0.03 -0.05 -0.04 1.99 2.43 1plsA1 GLU 87 HG2 0.06 0.02 0.06 -0.04 2.34 2.43 1plsA1 GLU 87 HG3 0.07 0.06 0.01 -0.04 2.34 2.44 1plsA1 GLU 88 H -0.31 0.08 -0.42 -0.55 8.60 7.40 1plsA1 GLU 88 HA -0.04 0.16 0.58 -0.75 4.29 4.24 1plsA1 GLU 88 HB2 -1.58 0.05 0.08 -0.04 2.09 0.60 1plsA1 GLU 88 HB3 -0.86 -0.25 0.14 -0.04 1.99 0.99 1plsA1 GLU 88 HG2 0.12 -0.01 0.07 -0.04 2.34 2.47 1plsA1 GLU 88 HG3 0.14 0.08 0.09 -0.04 2.34 2.61 1plsA1 ARG 89 H -0.25 0.39 -0.21 -0.55 8.46 7.84 1plsA1 ARG 89 HA 0.06 0.06 0.59 -0.75 4.34 4.29 1plsA1 ARG 89 HB2 -0.06 -0.04 0.07 -0.04 1.90 1.83 1plsA1 ARG 89 HB3 -0.10 0.08 0.21 -0.04 1.80 1.95 1plsA1 ARG 89 HG2 0.16 -0.02 -0.11 -0.04 1.67 1.66 1plsA1 ARG 89 HG3 0.16 0.03 -0.13 -0.04 1.67 1.69 1plsA1 ARG 89 HD2 0.26 -0.01 -0.05 -0.04 3.22 3.38 1plsA1 ARG 89 HD3 0.12 0.03 -0.18 -0.04 3.22 3.14 1plsA1 ASP 90 H -0.03 0.56 0.06 -0.55 8.40 8.43 1plsA1 ASP 90 HA 0.00 0.10 0.51 -0.75 4.63 4.48 1plsA1 ASP 90 HB2 0.00 0.01 0.07 -0.04 2.71 2.74 1plsA1 ASP 90 HB3 -0.00 0.05 0.00 -0.04 2.70 2.71 1plsA1 ALA 91 H 0.02 0.24 -0.31 -0.55 8.40 7.81 1plsA1 ALA 91 HA -0.03 0.10 0.45 -0.75 4.34 4.11 1plsA1 ALA 91 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1plsA1 TRP 92 H 0.23 0.29 -0.39 -0.55 7.97 7.55 1plsA1 TRP 92 HA 0.02 0.11 0.52 -0.75 4.62 4.52 1plsA1 TRP 92 HB2 0.17 0.40 0.23 -0.04 3.23 3.98 1plsA1 TRP 92 HB3 0.51 0.00 -0.08 -0.04 3.23 3.62 1plsA1 TRP 92 HD1 -0.07 -0.02 0.01 -0.04 7.22 7.10 1plsA1 TRP 92 HE1 -0.20 -0.07 -0.15 -0.04 10.20 9.74 1plsA1 TRP 92 HE3 0.07 -0.05 -0.10 -0.04 7.59 7.47 1plsA1 TRP 92 HZ2 -0.40 -0.16 -0.01 -0.04 7.44 6.83 1plsA1 TRP 92 HZ3 -0.10 -0.06 -0.13 -0.04 7.13 6.80 1plsA1 TRP 92 HH2 -0.23 -0.04 -0.42 -0.04 7.19 6.47 1plsA1 VAL 93 H 0.23 0.47 -0.08 -0.55 8.24 8.31 1plsA1 VAL 93 HA -0.14 0.04 0.40 -0.75 4.13 3.68 1plsA1 VAL 93 HB -0.51 0.07 0.13 -0.04 2.12 1.76 1plsA1 VAL 93 HG13 -0.13 -0.02 -0.07 -0.04 0.97 0.71 1plsA1 VAL 93 HG23 -1.31 -0.01 -0.02 -0.04 0.95 -0.44 1plsA1 ARG 94 H -0.01 0.29 -0.56 -0.55 8.46 7.63 1plsA1 ARG 94 HA -0.06 0.07 0.49 -0.75 4.34 4.07 1plsA1 ARG 94 HB2 -0.04 -0.06 0.03 -0.04 1.90 1.80 1plsA1 ARG 94 HB3 -0.04 0.11 0.13 -0.04 1.80 1.97 1plsA1 ARG 94 HG2 -0.04 -0.05 0.16 -0.04 1.67 1.70 1plsA1 ARG 94 HG3 -0.06 -0.03 -0.29 -0.04 1.67 1.25 1plsA1 ARG 94 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.04 1plsA1 ARG 94 HD3 -0.02 -0.04 -0.28 -0.04 3.22 2.83 1plsA1 ASP 95 H -0.05 0.27 -0.42 -0.55 8.40 7.65 1plsA1 ASP 95 HA -0.09 0.08 0.48 -0.75 4.63 4.34 1plsA1 ASP 95 HB2 -0.24 0.39 0.24 -0.04 2.71 3.05 1plsA1 ASP 95 HB3 -0.30 -0.03 0.01 -0.04 2.70 2.35 1plsA1 ILE 96 H 0.03 0.51 -0.16 -0.55 8.25 8.07 1plsA1 ILE 96 HA 0.02 0.05 0.44 -0.75 4.18 3.93 1plsA1 ILE 96 HB 0.13 0.06 0.09 -0.04 1.89 2.12 1plsA1 ILE 96 HG12 0.24 -0.08 -0.02 -0.04 1.49 1.59 1plsA1 ILE 96 HG13 0.38 0.12 0.03 -0.04 1.21 1.70 1plsA1 ILE 96 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.79 1plsA1 ILE 96 HD13 0.48 -0.01 -0.11 -0.04 0.88 1.20 1plsA1 ASN 97 H -0.04 0.43 -0.27 -0.55 8.53 8.10 1plsA1 ASN 97 HA -0.03 0.03 0.37 -0.75 4.76 4.38 1plsA1 ASN 97 HB2 -0.10 0.17 0.10 -0.04 2.88 3.01 1plsA1 ASN 97 HB3 -0.06 0.04 -0.03 -0.04 2.79 2.69 1plsA1 ASN 97 HD21 -0.05 -0.02 -0.21 -0.04 7.03 6.71 1plsA1 ASN 97 HD22 -0.03 0.03 -0.19 -0.04 7.74 7.50 1plsA1 LYS 98 H -0.04 0.27 -0.61 -0.55 8.42 7.49 1plsA1 LYS 98 HA -0.03 0.05 0.44 -0.75 4.32 4.03 1plsA1 LYS 98 HB2 -0.04 0.17 0.15 -0.04 1.87 2.10 1plsA1 LYS 98 HB3 -0.05 0.01 0.16 -0.04 1.79 1.87 1plsA1 LYS 98 HG2 -0.04 -0.02 -0.05 -0.04 1.46 1.30 1plsA1 LYS 98 HG3 -0.03 -0.03 -0.19 -0.04 1.46 1.17 1plsA1 LYS 98 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1plsA1 LYS 98 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 1plsA1 LYS 98 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 1plsA1 LYS 98 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1plsA1 ALA 99 H -0.03 0.51 -0.17 -0.55 8.40 8.16 1plsA1 ALA 99 HA -0.02 0.04 0.42 -0.75 4.34 4.03 1plsA1 ALA 99 HB3 -0.03 0.04 0.03 -0.04 1.41 1.42 1plsA1 ILE 100 H -0.02 0.40 -0.38 -0.55 8.25 7.70 1plsA1 ILE 100 HA -0.01 0.26 0.38 -0.75 4.18 4.06 1plsA1 ILE 100 HB -0.01 0.10 0.09 -0.04 1.89 2.03 1plsA1 ILE 100 HG12 -0.00 -0.02 0.10 -0.04 1.49 1.52 1plsA1 ILE 100 HG13 -0.00 -0.03 0.00 -0.04 1.21 1.14 1plsA1 ILE 100 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.74 1plsA1 ILE 100 HD13 -0.00 -0.00 -0.13 -0.04 0.88 0.71 1plsA1 LYS 101 H -0.02 0.40 -0.38 -0.55 8.42 7.86 1plsA1 LYS 101 HA -0.01 0.04 0.60 -0.75 4.32 4.19 1plsA1 LYS 101 HB2 -0.02 0.17 0.19 -0.04 1.87 2.17 1plsA1 LYS 101 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.76 1plsA1 LYS 101 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1plsA1 LYS 101 HG3 -0.02 0.06 0.03 -0.04 1.46 1.48 1plsA1 LYS 101 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1plsA1 LYS 101 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1plsA1 LYS 101 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1plsA1 LYS 101 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 1plsA1 CYS 102 H -0.01 0.22 -0.56 -0.55 8.50 7.60 1plsA1 CYS 102 HA -0.01 0.11 0.71 -0.75 4.58 4.63 1plsA1 CYS 102 HB2 -0.02 -0.05 0.04 -0.04 2.97 2.90 1plsA1 CYS 102 HB3 -0.02 0.06 0.22 -0.04 2.97 3.19 1plsA1 ILE 103 H -0.01 0.46 0.01 -0.55 8.25 8.16 1plsA1 ILE 103 HA -0.00 0.07 0.55 -0.75 4.18 4.05 1plsA1 ILE 103 HB -0.00 0.33 0.36 -0.04 1.89 2.54 1plsA1 ILE 103 HG12 0.00 0.02 0.20 -0.04 1.49 1.67 1plsA1 ILE 103 HG13 0.01 -0.13 0.13 -0.04 1.21 1.18 1plsA1 ILE 103 HG23 0.01 -0.06 -0.08 -0.04 0.93 0.75 1plsA1 ILE 103 HD13 0.02 -0.03 0.16 -0.04 0.88 0.99 1plsA1 GLU 104 H -0.01 0.23 -0.42 -0.55 8.60 7.86 1plsA1 GLU 104 HA -0.00 0.03 0.37 -0.75 4.29 3.93 1plsA1 GLU 104 HB2 -0.01 0.09 -0.06 -0.04 2.09 2.08 1plsA1 GLU 104 HB3 -0.00 -0.06 0.11 -0.04 1.99 2.00 1plsA1 GLU 104 HG2 -0.00 -0.06 0.12 -0.04 2.34 2.36 1plsA1 GLU 104 HG3 -0.01 0.15 0.21 -0.04 2.34 2.65 1plsA1 GLY 105 H -0.01 0.26 -0.96 -0.55 8.43 7.18 1plsA1 GLY 105 HA2 -0.01 0.14 0.81 -0.51 4.01 4.43 1plsA1 GLY 105 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.73 1plsA1 LEU 106 H -0.02 0.31 -0.20 -0.55 8.37 7.91 1plsA1 LEU 106 HA -0.08 0.16 0.95 -0.75 4.35 4.62 1plsA1 LEU 106 HB2 -0.02 0.08 0.20 -0.04 1.64 1.86 1plsA1 LEU 106 HB3 -0.04 -0.08 0.25 -0.04 1.64 1.73 1plsA1 LEU 106 HG -0.02 -0.08 -0.02 -0.04 1.64 1.47 1plsA1 LEU 106 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.86 1plsA1 LEU 106 HD23 -0.03 -0.00 -0.25 -0.04 0.89 0.57 1plsA1 GLU 107 H -0.10 0.17 -0.24 -0.55 8.60 7.88 1plsA1 GLU 107 HA 0.00 0.15 0.81 -0.75 4.29 4.50 1plsA1 GLU 107 HB2 -0.06 0.02 -0.01 -0.04 2.09 2.00 1plsA1 GLU 107 HB3 0.02 -0.04 0.12 -0.04 1.99 2.04 1plsA1 GLU 107 HG2 0.01 0.05 -0.11 -0.04 2.34 2.26 1plsA1 GLU 107 HG3 -0.02 0.00 -0.20 -0.04 2.34 2.08 1plsA1 HIS 108 H 0.18 0.09 0.10 -0.55 8.41 8.23 1plsA1 HIS 108 HA -0.00 0.22 0.81 -0.75 4.63 4.90 1plsA1 HIS 108 HB2 0.03 0.02 0.08 -0.04 3.26 3.35 1plsA1 HIS 108 HB3 0.03 -0.13 0.18 -0.04 3.20 3.23 1plsA1 HIS 108 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.89 1plsA1 HIS 108 HE1 0.00 0.06 -0.02 -0.04 7.75 7.75 1plsA1 HIS 109 H 0.22 0.08 0.10 -0.55 8.41 8.26 1plsA1 HIS 109 HA 0.08 -0.03 0.40 -0.75 4.63 4.33 1plsA1 HIS 109 HB2 0.06 -0.08 -0.18 -0.04 3.26 3.01 1plsA1 HIS 109 HB3 0.04 0.16 0.22 -0.04 3.20 3.57 1plsA1 HIS 109 HD2 0.09 0.06 -0.07 -0.04 6.97 7.00 1plsA1 HIS 109 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1plsA1 HIS 110 H 0.29 0.03 0.08 -0.55 8.41 8.27 1plsA1 HIS 110 HA 0.08 0.22 0.64 -0.75 4.63 4.82 1plsA1 HIS 110 HB2 0.07 -0.04 0.11 -0.04 3.26 3.37 1plsA1 HIS 110 HB3 0.03 -0.11 -0.03 -0.04 3.20 3.06 1plsA1 HIS 110 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.85 1plsA1 HIS 110 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 1plsA1 HIS 111 H -0.14 0.22 0.05 -0.55 8.41 7.99 1plsA1 HIS 111 HA 0.10 0.15 0.86 -0.75 4.63 4.98 1plsA1 HIS 111 HB2 -0.01 0.05 0.13 -0.04 3.26 3.39 1plsA1 HIS 111 HB3 -0.08 0.03 -0.08 -0.04 3.20 3.03 1plsA1 HIS 111 HD2 -0.01 0.04 0.07 -0.04 6.97 7.02 1plsA1 HIS 111 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 1plsA1 HIS 112 H 0.15 0.10 -0.24 -0.55 8.41 7.87 1plsA1 HIS 112 HA -0.08 0.10 0.45 -0.75 4.63 4.35 1plsA1 HIS 112 HB2 -0.09 -0.03 0.06 -0.04 3.26 3.16 1plsA1 HIS 112 HB3 -0.03 -0.03 0.00 -0.04 3.20 3.10 1plsA1 HIS 112 HD2 -0.08 0.00 0.02 -0.04 6.97 6.86 1plsA1 HIS 112 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.67 1plsA1 HIS 113 H 0.24 -0.05 -0.25 -0.55 8.41 7.80 1plsA1 HIS 113 HA 0.07 0.17 0.39 -0.75 4.63 4.51 1plsA1 HIS 113 HB2 0.09 -0.04 0.02 -0.04 3.26 3.29 1plsA1 HIS 113 HB3 0.06 0.03 0.03 -0.04 3.20 3.28 1plsA1 HIS 113 HD2 0.07 0.06 0.01 -0.04 6.97 7.06 1plsA1 HIS 113 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.73