============================================================================= 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 7.596 8.840 8.230 -99.200 -91.000 PHE 18 1.000 17.875 1.290 -9.461 -99.200 -91.000 TRP 21 1.040 13.754 -0.921 -1.142 -99.200 -91.000 TRP6 21 1.020 13.134 -1.773 1.011 -99.200 -91.000 TRP 25 1.040 1.970 11.191 2.668 -99.200 -91.000 TRP6 25 1.020 2.455 11.347 5.011 -99.200 -91.000 PHE 35 1.000 2.664 3.896 -3.956 -99.200 -91.000 TYR 36 0.840 0.007 10.919 -3.663 -99.200 -91.000 PHE 62 1.000 13.260 -4.577 -3.793 -99.200 -91.000 PHE 67 1.000 12.226 -4.596 11.271 -99.200 -91.000 PHE 69 1.000 3.944 -3.577 1.618 -99.200 -91.000 HIS 79 0.900 3.993 -1.248 -6.425 -99.200 -91.000 PHE 80 1.000 9.313 -6.205 -4.062 -99.200 -91.000 PHE 81 1.000 5.404 0.202 3.249 -99.200 -91.000 PHE 85 1.000 8.533 2.847 13.999 -99.200 -91.000 TRP 92 1.040 2.110 1.924 7.236 -99.200 -91.000 TRP6 92 1.020 1.273 2.845 5.186 -99.200 -91.000 HIS 108 0.900 -24.959 -6.671 -5.510 -99.200 -91.000 HIS 109 0.900 -25.510 -10.619 -2.518 -99.200 -91.000 HIS 110 0.900 -20.777 -16.351 -0.460 -99.200 -91.000 HIS 111 0.900 -21.170 -15.215 -8.839 -99.200 -91.000 HIS 112 0.900 -14.453 -13.741 -9.569 -99.200 -91.000 HIS 113 0.900 -13.812 -20.782 -4.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA21 MET 1 HA 0.00 -0.05 0.15 -0.75 4.52 3.86 1plsA21 MET 1 HB2 0.00 -0.01 -0.04 -0.04 2.15 2.06 1plsA21 MET 1 HB3 0.00 -0.03 0.09 -0.04 2.03 2.06 1plsA21 MET 1 HG2 0.00 -0.01 0.04 -0.04 2.63 2.62 1plsA21 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 1plsA21 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1plsA21 GLU 2 H 0.00 0.15 0.13 -0.55 8.60 8.33 1plsA21 GLU 2 HA 0.00 0.18 0.76 -0.75 4.29 4.48 1plsA21 GLU 2 HB2 0.01 0.02 -0.06 -0.04 2.09 2.01 1plsA21 GLU 2 HB3 0.00 -0.00 0.11 -0.04 1.99 2.06 1plsA21 GLU 2 HG2 0.00 0.19 -0.43 -0.04 2.34 2.07 1plsA21 GLU 2 HG3 0.00 -0.14 -0.31 -0.04 2.34 1.85 1plsA21 PRO 3 HA 0.00 0.10 0.47 -0.51 4.44 4.50 1plsA21 PRO 3 HB2 -0.00 -0.04 -0.04 -0.04 2.28 2.15 1plsA21 PRO 3 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1plsA21 PRO 3 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 1plsA21 PRO 3 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1plsA21 PRO 3 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1plsA21 PRO 3 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 1plsA21 LYS 4 H 0.01 0.22 0.07 -0.55 8.42 8.16 1plsA21 LYS 4 HA 0.03 0.15 0.87 -0.75 4.32 4.61 1plsA21 LYS 4 HB2 0.04 0.01 0.22 -0.04 1.87 2.10 1plsA21 LYS 4 HB3 0.06 -0.03 0.08 -0.04 1.79 1.86 1plsA21 LYS 4 HG2 0.02 0.10 -0.77 -0.04 1.46 0.78 1plsA21 LYS 4 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1plsA21 LYS 4 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1plsA21 LYS 4 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 1plsA21 LYS 4 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1plsA21 LYS 4 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 1plsA21 ARG 5 H 0.02 0.12 -0.11 -0.55 8.46 7.93 1plsA21 ARG 5 HA -0.00 -0.07 0.29 -0.75 4.34 3.80 1plsA21 ARG 5 HB2 0.02 0.17 -0.19 -0.04 1.90 1.86 1plsA21 ARG 5 HB3 0.00 -0.08 -0.28 -0.04 1.80 1.40 1plsA21 ARG 5 HG2 0.10 0.05 -0.12 -0.04 1.67 1.66 1plsA21 ARG 5 HG3 0.06 -0.03 -0.13 -0.04 1.67 1.53 1plsA21 ARG 5 HD2 0.09 -0.12 -0.47 -0.04 3.22 2.68 1plsA21 ARG 5 HD3 0.14 0.01 -0.22 -0.04 3.22 3.11 1plsA21 ILE 6 H -0.06 0.24 0.17 -0.55 8.25 8.06 1plsA21 ILE 6 HA -0.07 0.11 0.63 -0.75 4.18 4.09 1plsA21 ILE 6 HB -0.11 0.32 0.16 -0.04 1.89 2.22 1plsA21 ILE 6 HG12 -0.04 -0.27 0.06 -0.04 1.49 1.19 1plsA21 ILE 6 HG13 -0.05 0.02 -0.07 -0.04 1.21 1.07 1plsA21 ILE 6 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.64 1plsA21 ILE 6 HD13 -0.05 0.03 0.01 -0.04 0.88 0.83 1plsA21 ARG 7 H -0.20 0.27 0.04 -0.55 8.46 8.02 1plsA21 ARG 7 HA -0.30 0.17 0.69 -0.75 4.34 4.15 1plsA21 ARG 7 HB2 -0.57 -0.07 -0.07 -0.04 1.90 1.16 1plsA21 ARG 7 HB3 -1.38 -0.05 0.05 -0.04 1.80 0.38 1plsA21 ARG 7 HG2 -0.33 0.27 0.16 -0.04 1.67 1.72 1plsA21 ARG 7 HG3 -0.47 -0.03 -0.02 -0.04 1.67 1.11 1plsA21 ARG 7 HD2 -0.54 -0.03 -0.06 -0.04 3.22 2.54 1plsA21 ARG 7 HD3 -1.13 -0.06 -0.10 -0.04 3.22 1.89 1plsA21 GLU 8 H -0.14 0.26 0.09 -0.55 8.60 8.27 1plsA21 GLU 8 HA -0.13 0.35 1.25 -0.75 4.29 5.00 1plsA21 GLU 8 HB2 0.09 0.03 -0.01 -0.04 2.09 2.16 1plsA21 GLU 8 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.93 1plsA21 GLU 8 HG2 0.06 -0.05 0.21 -0.04 2.34 2.52 1plsA21 GLU 8 HG3 0.29 -0.01 -0.00 -0.04 2.34 2.58 1plsA21 GLY 9 H -0.58 0.52 0.29 -0.55 8.43 8.12 1plsA21 GLY 9 HA2 -0.47 0.12 0.51 -0.51 4.01 3.66 1plsA21 GLY 9 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 1plsA21 TYR 10 H -0.22 0.13 0.06 -0.55 8.29 7.72 1plsA21 TYR 10 HA -0.28 0.36 1.05 -0.75 4.56 4.93 1plsA21 TYR 10 HB2 0.11 0.05 -0.06 -0.04 3.06 3.12 1plsA21 TYR 10 HB3 0.55 -0.02 -0.19 -0.04 2.98 3.28 1plsA21 TYR 10 HD2 0.05 -0.05 0.02 -0.04 7.15 7.12 1plsA21 TYR 10 HE2 0.06 0.01 0.04 -0.04 6.85 6.92 1plsA21 LEU 11 H -0.75 0.27 0.13 -0.55 8.37 7.47 1plsA21 LEU 11 HA -0.64 0.16 0.99 -0.75 4.35 4.11 1plsA21 LEU 11 HB2 -2.20 -0.01 -0.16 -0.04 1.64 -0.77 1plsA21 LEU 11 HB3 -0.72 0.24 -0.12 -0.04 1.64 1.00 1plsA21 LEU 11 HG -1.49 -0.03 -0.16 -0.04 1.64 -0.09 1plsA21 LEU 11 HD13 -0.83 -0.05 -0.29 -0.04 0.93 -0.29 1plsA21 LEU 11 HD23 -2.30 -0.00 -0.15 -0.04 0.89 -1.60 1plsA21 VAL 12 H -0.34 0.39 0.22 -0.55 8.24 7.97 1plsA21 VAL 12 HA -0.30 0.24 0.53 -0.75 4.13 3.84 1plsA21 VAL 12 HB -0.12 -0.01 -0.20 -0.04 2.12 1.75 1plsA21 VAL 12 HG13 -0.17 -0.05 0.13 -0.04 0.97 0.84 1plsA21 VAL 12 HG23 -0.27 0.05 -0.37 -0.04 0.95 0.31 1plsA21 LYS 13 H -0.40 0.48 0.24 -0.55 8.42 8.18 1plsA21 LYS 13 HA -0.64 0.23 1.02 -0.75 4.32 4.18 1plsA21 LYS 13 HB2 -0.55 -0.04 -0.28 -0.04 1.87 0.95 1plsA21 LYS 13 HB3 -0.49 0.04 -0.11 -0.04 1.79 1.18 1plsA21 LYS 13 HG2 -0.24 0.16 -0.07 -0.04 1.46 1.27 1plsA21 LYS 13 HG3 -0.17 -0.01 -0.35 -0.04 1.46 0.89 1plsA21 LYS 13 HD2 -1.16 0.02 -0.19 -0.04 1.69 0.32 1plsA21 LYS 13 HD3 -0.25 -0.00 -0.16 -0.04 1.68 1.22 1plsA21 LYS 13 HE2 0.27 -0.03 -0.30 -0.04 2.99 2.90 1plsA21 LYS 13 HE3 -0.25 0.01 -0.25 -0.04 2.99 2.46 1plsA21 LYS 14 H -0.36 0.23 0.24 -0.55 8.42 7.98 1plsA21 LYS 14 HA -0.14 0.31 1.13 -0.75 4.32 4.87 1plsA21 LYS 14 HB2 0.24 -0.18 0.21 -0.04 1.87 2.10 1plsA21 LYS 14 HB3 -0.22 -0.02 0.05 -0.04 1.79 1.57 1plsA21 LYS 14 HG2 -0.29 -0.06 0.06 -0.04 1.46 1.14 1plsA21 LYS 14 HG3 0.06 -0.09 0.24 -0.04 1.46 1.63 1plsA21 LYS 14 HD2 0.21 0.01 -0.33 -0.04 1.69 1.53 1plsA21 LYS 14 HD3 0.66 -0.06 -0.06 -0.04 1.68 2.18 1plsA21 LYS 14 HE2 0.53 -0.06 -0.08 -0.04 2.99 3.34 1plsA21 LYS 14 HE3 0.08 0.05 -0.12 -0.04 2.99 2.97 1plsA21 GLY 15 H -0.05 0.14 0.10 -0.55 8.43 8.07 1plsA21 GLY 15 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 1plsA21 GLY 15 HA3 0.04 0.15 0.49 -0.51 4.01 4.18 1plsA21 SER 16 H 0.02 0.15 -0.03 -0.55 8.46 8.05 1plsA21 SER 16 HA 0.03 0.12 0.37 -0.75 4.49 4.26 1plsA21 SER 16 HB2 -0.07 -0.10 -0.30 -0.04 3.95 3.44 1plsA21 SER 16 HB3 -0.01 -0.07 0.19 -0.04 3.93 3.99 1plsA21 VAL 17 H -0.06 0.14 0.14 -0.55 8.24 7.91 1plsA21 VAL 17 HA 0.10 0.22 0.82 -0.75 4.13 4.52 1plsA21 VAL 17 HB 0.26 0.02 0.06 -0.04 2.12 2.42 1plsA21 VAL 17 HG13 0.09 -0.00 -0.04 -0.04 0.97 0.98 1plsA21 VAL 17 HG23 0.11 0.00 0.02 -0.04 0.95 1.04 1plsA21 PHE 18 H -0.18 0.07 0.08 -0.55 8.34 7.76 1plsA21 PHE 18 HA 0.07 0.11 0.30 -0.75 4.62 4.34 1plsA21 PHE 18 HB2 0.04 -0.06 0.13 -0.04 3.15 3.22 1plsA21 PHE 18 HB3 0.04 0.29 -0.13 -0.04 3.06 3.21 1plsA21 PHE 18 HD2 0.05 -0.02 -0.30 -0.04 7.28 6.98 1plsA21 PHE 18 HE2 0.06 0.07 -0.10 -0.04 7.38 7.37 1plsA21 PHE 18 HZ 0.06 -0.00 -0.07 -0.04 7.32 7.26 1plsA21 ASN 19 H 0.39 0.17 0.07 -0.55 8.53 8.61 1plsA21 ASN 19 HA 0.44 0.01 0.35 -0.75 4.76 4.80 1plsA21 ASN 19 HB2 0.18 0.06 0.07 -0.04 2.88 3.15 1plsA21 ASN 19 HB3 0.06 0.01 0.11 -0.04 2.79 2.93 1plsA21 ASN 19 HD21 0.18 0.01 0.04 -0.04 7.03 7.22 1plsA21 ASN 19 HD22 0.30 0.03 0.16 -0.04 7.74 8.19 1plsA21 THR 20 H 0.00 0.11 0.46 -0.55 8.28 8.30 1plsA21 THR 20 HA 0.02 0.18 0.88 -0.75 4.39 4.72 1plsA21 THR 20 HB -0.15 0.03 0.02 -0.04 4.32 4.18 1plsA21 THR 20 HG23 -1.43 -0.05 -0.24 -0.04 1.22 -0.54 1plsA21 TRP 21 H 0.26 0.18 0.09 -0.55 7.97 7.95 1plsA21 TRP 21 HA -0.06 0.26 0.80 -0.75 4.62 4.87 1plsA21 TRP 21 HB2 0.05 -0.02 0.01 -0.04 3.23 3.24 1plsA21 TRP 21 HB3 0.01 -0.01 -0.08 -0.04 3.23 3.11 1plsA21 TRP 21 HD1 0.01 0.01 -0.87 -0.04 7.22 6.34 1plsA21 TRP 21 HE1 -1.75 -0.08 -0.14 -0.04 10.20 8.19 1plsA21 TRP 21 HE3 0.00 0.02 -0.11 -0.04 7.59 7.46 1plsA21 TRP 21 HZ2 -0.24 -0.11 -0.29 -0.04 7.44 6.76 1plsA21 TRP 21 HZ3 0.00 0.04 -0.10 -0.04 7.13 7.03 1plsA21 TRP 21 HH2 -0.02 -0.10 -0.24 -0.04 7.19 6.79 1plsA21 LYS 22 H -0.15 0.43 0.11 -0.55 8.42 8.26 1plsA21 LYS 22 HA 0.04 0.13 0.74 -0.75 4.32 4.47 1plsA21 LYS 22 HB2 -0.02 0.09 -0.02 -0.04 1.87 1.88 1plsA21 LYS 22 HB3 0.03 -0.00 0.10 -0.04 1.79 1.87 1plsA21 LYS 22 HG2 0.06 0.12 -0.75 -0.04 1.46 0.84 1plsA21 LYS 22 HG3 -0.02 0.01 -0.28 -0.04 1.46 1.13 1plsA21 LYS 22 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.52 1plsA21 LYS 22 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1plsA21 LYS 22 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1plsA21 LYS 22 HE3 0.05 0.05 -0.02 -0.04 2.99 3.03 1plsA21 PRO 23 HA -0.14 -0.03 0.10 -0.51 4.44 3.85 1plsA21 PRO 23 HB2 0.06 0.02 -0.05 -0.04 2.28 2.27 1plsA21 PRO 23 HB3 0.04 0.04 -0.02 -0.04 2.02 2.05 1plsA21 PRO 23 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1plsA21 PRO 23 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 1plsA21 PRO 23 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 1plsA21 PRO 23 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 1plsA21 MET 24 H -0.16 0.28 -0.11 -0.55 8.47 7.94 1plsA21 MET 24 HA 0.07 0.10 0.68 -0.75 4.52 4.60 1plsA21 MET 24 HB2 0.01 0.07 0.22 -0.04 2.15 2.41 1plsA21 MET 24 HB3 -0.11 0.08 -0.21 -0.04 2.03 1.74 1plsA21 MET 24 HG2 -0.37 -0.14 -0.05 -0.04 2.63 2.02 1plsA21 MET 24 HG3 -0.34 -0.00 -0.15 -0.04 2.56 2.02 1plsA21 MET 24 HE3 -0.55 -0.06 -0.17 -0.04 2.10 1.29 1plsA21 TRP 25 H 0.28 0.28 0.21 -0.55 7.97 8.19 1plsA21 TRP 25 HA 0.05 0.18 0.89 -0.75 4.62 4.98 1plsA21 TRP 25 HB2 0.07 -0.07 -0.41 -0.04 3.23 2.78 1plsA21 TRP 25 HB3 0.17 0.04 -0.41 -0.04 3.23 2.99 1plsA21 TRP 25 HD1 0.25 0.00 -0.23 -0.04 7.22 7.21 1plsA21 TRP 25 HE1 0.10 0.01 -0.04 -0.04 10.20 10.24 1plsA21 TRP 25 HE3 0.11 -0.04 -0.19 -0.04 7.59 7.43 1plsA21 TRP 25 HZ2 0.08 0.01 -0.12 -0.04 7.44 7.36 1plsA21 TRP 25 HZ3 0.06 -0.05 -0.20 -0.04 7.13 6.90 1plsA21 TRP 25 HH2 0.09 0.01 -0.09 -0.04 7.19 7.16 1plsA21 VAL 26 H -0.98 0.51 0.25 -0.55 8.24 7.47 1plsA21 VAL 26 HA 0.08 0.01 0.82 -0.75 4.13 4.28 1plsA21 VAL 26 HB -0.29 0.16 -0.19 -0.04 2.12 1.75 1plsA21 VAL 26 HG13 -0.93 -0.00 -0.12 -0.04 0.97 -0.12 1plsA21 VAL 26 HG23 0.10 -0.02 -0.26 -0.04 0.95 0.73 1plsA21 VAL 27 H 0.10 0.48 0.11 -0.55 8.24 8.38 1plsA21 VAL 27 HA -0.00 0.19 1.01 -0.75 4.13 4.57 1plsA21 VAL 27 HB 0.11 -0.07 -0.02 -0.04 2.12 2.10 1plsA21 VAL 27 HG13 0.30 0.03 -0.10 -0.04 0.97 1.15 1plsA21 VAL 27 HG23 0.29 -0.03 0.25 -0.04 0.95 1.42 1plsA21 LEU 28 H -0.05 0.65 0.13 -0.55 8.37 8.55 1plsA21 LEU 28 HA 0.04 -0.02 0.69 -0.75 4.35 4.30 1plsA21 LEU 28 HB2 -0.00 0.05 -0.00 -0.04 1.64 1.64 1plsA21 LEU 28 HB3 0.15 0.01 0.06 -0.04 1.64 1.81 1plsA21 LEU 28 HG -0.32 -0.11 0.37 -0.04 1.64 1.55 1plsA21 LEU 28 HD13 -0.20 -0.03 -0.20 -0.04 0.93 0.47 1plsA21 LEU 28 HD23 -1.05 0.07 0.07 -0.04 0.89 -0.06 1plsA21 LEU 29 H -0.01 0.42 0.46 -0.55 8.37 8.70 1plsA21 LEU 29 HA -0.03 -0.18 0.84 -0.75 4.35 4.22 1plsA21 LEU 29 HB2 -0.01 0.30 0.21 -0.04 1.64 2.09 1plsA21 LEU 29 HB3 -0.01 -0.09 0.17 -0.04 1.64 1.67 1plsA21 LEU 29 HG 0.01 -0.14 -0.18 -0.04 1.64 1.29 1plsA21 LEU 29 HD13 0.02 0.11 0.14 -0.04 0.93 1.16 1plsA21 LEU 29 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 1plsA21 GLU 30 H -0.02 0.15 0.16 -0.55 8.60 8.34 1plsA21 GLU 30 HA -0.02 0.09 0.44 -0.75 4.29 4.04 1plsA21 GLU 30 HB2 -0.02 0.09 0.06 -0.04 2.09 2.19 1plsA21 GLU 30 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 1plsA21 GLU 30 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.31 1plsA21 GLU 30 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.25 1plsA21 ASP 31 H -0.02 -0.02 -0.30 -0.55 8.40 7.53 1plsA21 ASP 31 HA -0.01 0.26 0.78 -0.75 4.63 4.91 1plsA21 ASP 31 HB2 -0.01 -0.08 0.04 -0.04 2.71 2.61 1plsA21 ASP 31 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 1plsA21 GLY 32 H -0.02 0.26 -0.47 -0.55 8.43 7.65 1plsA21 GLY 32 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 1plsA21 GLY 32 HA3 -0.04 0.14 0.56 -0.51 4.01 4.17 1plsA21 ILE 33 H -0.06 0.54 0.20 -0.55 8.25 8.39 1plsA21 ILE 33 HA -0.02 0.00 1.17 -0.75 4.18 4.58 1plsA21 ILE 33 HB 0.01 -0.03 0.24 -0.04 1.89 2.06 1plsA21 ILE 33 HG12 0.12 -0.01 -0.01 -0.04 1.49 1.55 1plsA21 ILE 33 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.10 1plsA21 ILE 33 HG23 0.17 0.01 -0.23 -0.04 0.93 0.84 1plsA21 ILE 33 HD13 0.04 0.03 -0.05 -0.04 0.88 0.86 1plsA21 GLU 34 H -0.08 0.52 0.25 -0.55 8.60 8.74 1plsA21 GLU 34 HA -0.60 0.21 1.05 -0.75 4.29 4.19 1plsA21 GLU 34 HB2 -0.33 0.03 -0.01 -0.04 2.09 1.73 1plsA21 GLU 34 HB3 -0.18 0.01 -0.10 -0.04 1.99 1.68 1plsA21 GLU 34 HG2 -0.02 -0.00 0.19 -0.04 2.34 2.46 1plsA21 GLU 34 HG3 0.11 -0.01 0.19 -0.04 2.34 2.59 1plsA21 PHE 35 H -1.50 0.56 0.30 -0.55 8.34 7.15 1plsA21 PHE 35 HA -0.20 -0.01 1.06 -0.75 4.62 4.72 1plsA21 PHE 35 HB2 -0.19 0.40 0.17 -0.04 3.15 3.48 1plsA21 PHE 35 HB3 -0.20 -0.21 0.04 -0.04 3.06 2.64 1plsA21 PHE 35 HD2 -0.16 -0.06 -0.16 -0.04 7.28 6.86 1plsA21 PHE 35 HE2 -0.18 -0.03 -0.24 -0.04 7.38 6.89 1plsA21 PHE 35 HZ -0.31 -0.01 -0.27 -0.04 7.32 6.68 1plsA21 TYR 36 H 0.47 0.31 0.06 -0.55 8.29 8.58 1plsA21 TYR 36 HA 0.17 0.03 0.95 -0.75 4.56 4.95 1plsA21 TYR 36 HB2 0.15 -0.07 -0.17 -0.04 3.06 2.93 1plsA21 TYR 36 HB3 0.09 0.21 0.08 -0.04 2.98 3.32 1plsA21 TYR 36 HD2 0.20 0.00 -0.55 -0.04 7.15 6.75 1plsA21 TYR 36 HE2 0.09 0.01 -0.10 -0.04 6.85 6.81 1plsA21 LYS 37 H 0.26 0.14 0.16 -0.55 8.42 8.42 1plsA21 LYS 37 HA 0.14 0.17 0.87 -0.75 4.32 4.75 1plsA21 LYS 37 HB2 0.10 0.04 0.17 -0.04 1.87 2.15 1plsA21 LYS 37 HB3 0.07 -0.05 0.06 -0.04 1.79 1.83 1plsA21 LYS 37 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 1plsA21 LYS 37 HG3 0.06 0.09 0.17 -0.04 1.46 1.74 1plsA21 LYS 37 HD2 0.05 0.05 0.01 -0.04 1.69 1.75 1plsA21 LYS 37 HD3 0.06 -0.01 0.04 -0.04 1.68 1.72 1plsA21 LYS 37 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1plsA21 LYS 37 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1plsA21 LYS 38 H 0.11 -0.01 0.02 -0.55 8.42 7.99 1plsA21 LYS 38 HA -0.02 0.31 0.79 -0.75 4.32 4.65 1plsA21 LYS 38 HB2 -0.06 -0.08 0.12 -0.04 1.87 1.81 1plsA21 LYS 38 HB3 -0.17 -0.11 0.19 -0.04 1.79 1.65 1plsA21 LYS 38 HG2 -0.02 0.11 -0.18 -0.04 1.46 1.33 1plsA21 LYS 38 HG3 -0.04 0.04 0.01 -0.04 1.46 1.42 1plsA21 LYS 38 HD2 -0.09 0.02 0.03 -0.04 1.69 1.61 1plsA21 LYS 38 HD3 -0.16 -0.09 0.09 -0.04 1.68 1.47 1plsA21 LYS 38 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.95 1plsA21 LYS 38 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1plsA21 LYS 39 H -0.48 0.18 0.11 -0.55 8.42 7.68 1plsA21 LYS 39 HA -2.27 0.11 0.28 -0.75 4.32 1.70 1plsA21 LYS 39 HB2 -0.99 0.05 0.10 -0.04 1.87 0.99 1plsA21 LYS 39 HB3 -0.47 -0.06 0.09 -0.04 1.79 1.31 1plsA21 LYS 39 HG2 -0.25 -0.03 -0.18 -0.04 1.46 0.97 1plsA21 LYS 39 HG3 -0.24 0.04 0.09 -0.04 1.46 1.31 1plsA21 LYS 39 HD2 -0.22 -0.00 -0.01 -0.04 1.69 1.41 1plsA21 LYS 39 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.57 1plsA21 LYS 39 HE2 -0.86 -0.01 0.01 -0.04 2.99 2.10 1plsA21 LYS 39 HE3 -0.49 -0.01 0.00 -0.04 2.99 2.45 1plsA21 SER 40 H -0.25 -0.21 -0.74 -0.55 8.46 6.71 1plsA21 SER 40 HA -0.86 0.25 0.59 -0.75 4.49 3.72 1plsA21 SER 40 HB2 -0.23 -0.14 -0.00 -0.04 3.95 3.54 1plsA21 SER 40 HB3 -0.32 0.09 0.02 -0.04 3.93 3.67 1plsA21 ASP 41 H -0.16 0.08 0.06 -0.55 8.40 7.83 1plsA21 ASP 41 HA -0.04 0.07 0.34 -0.75 4.63 4.24 1plsA21 ASP 41 HB2 0.06 -0.31 0.11 -0.04 2.71 2.53 1plsA21 ASP 41 HB3 0.14 0.32 -0.16 -0.04 2.70 2.96 1plsA21 ASN 42 H -0.16 -0.09 -0.79 -0.55 8.53 6.94 1plsA21 ASN 42 HA -0.07 -0.00 0.18 -0.75 4.76 4.12 1plsA21 ASN 42 HB2 -0.05 -0.11 -0.15 -0.04 2.88 2.54 1plsA21 ASN 42 HB3 -0.01 0.14 -0.07 -0.04 2.79 2.81 1plsA21 ASN 42 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 1plsA21 ASN 42 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 1plsA21 SER 43 H 0.08 0.12 -0.97 -0.55 8.46 7.14 1plsA21 SER 43 HA 0.11 0.06 0.48 -0.75 4.49 4.39 1plsA21 SER 43 HB2 0.05 0.10 -0.28 -0.04 3.95 3.78 1plsA21 SER 43 HB3 0.09 -0.11 0.06 -0.04 3.93 3.93 1plsA21 PRO 44 HA -0.13 0.08 0.43 -0.51 4.44 4.32 1plsA21 PRO 44 HB2 -0.28 0.00 -0.12 -0.04 2.28 1.84 1plsA21 PRO 44 HB3 -0.33 -0.01 -0.03 -0.04 2.02 1.61 1plsA21 PRO 44 HG2 -0.02 0.05 0.03 -0.04 2.03 2.06 1plsA21 PRO 44 HG3 0.03 0.02 -0.01 -0.04 2.03 2.03 1plsA21 PRO 44 HD2 0.09 0.14 0.15 -0.04 3.68 4.02 1plsA21 PRO 44 HD3 0.22 0.10 -0.00 -0.04 3.65 3.92 1plsA21 LYS 45 H -0.02 0.44 0.44 -0.55 8.42 8.72 1plsA21 LYS 45 HA 0.07 0.13 0.66 -0.75 4.32 4.42 1plsA21 LYS 45 HB2 0.10 -0.02 0.08 -0.04 1.87 1.99 1plsA21 LYS 45 HB3 0.18 -0.00 0.14 -0.04 1.79 2.07 1plsA21 LYS 45 HG2 0.30 -0.02 -0.26 -0.04 1.46 1.44 1plsA21 LYS 45 HG3 0.16 -0.02 -0.13 -0.04 1.46 1.44 1plsA21 LYS 45 HD2 0.04 0.23 0.04 -0.04 1.69 1.97 1plsA21 LYS 45 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.62 1plsA21 LYS 45 HE2 -0.04 0.00 -0.11 -0.04 2.99 2.81 1plsA21 LYS 45 HE3 -0.09 -0.05 -0.19 -0.04 2.99 2.61 1plsA21 GLY 46 H -0.29 0.25 0.11 -0.55 8.43 7.95 1plsA21 GLY 46 HA2 -0.06 0.08 0.41 -0.51 4.01 3.94 1plsA21 GLY 46 HA3 0.34 0.05 0.25 -0.51 4.01 4.13 1plsA21 MET 47 H -0.24 0.24 0.12 -0.55 8.47 8.03 1plsA21 MET 47 HA -0.77 0.21 1.05 -0.75 4.52 4.25 1plsA21 MET 47 HB2 -0.20 -0.05 0.05 -0.04 2.15 1.92 1plsA21 MET 47 HB3 -0.26 0.09 0.02 -0.04 2.03 1.84 1plsA21 MET 47 HG2 -0.44 -0.03 -0.09 -0.04 2.63 2.04 1plsA21 MET 47 HG3 -0.39 -0.20 -0.70 -0.04 2.56 1.24 1plsA21 MET 47 HE3 -0.09 0.01 -0.10 -0.04 2.10 1.87 1plsA21 ILE 48 H -0.20 0.31 0.19 -0.55 8.25 8.00 1plsA21 ILE 48 HA -0.09 0.17 0.73 -0.75 4.18 4.24 1plsA21 ILE 48 HB 0.02 -0.07 0.12 -0.04 1.89 1.92 1plsA21 ILE 48 HG12 -0.13 0.06 -0.17 -0.04 1.49 1.22 1plsA21 ILE 48 HG13 0.11 -0.00 -0.01 -0.04 1.21 1.27 1plsA21 ILE 48 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.81 1plsA21 ILE 48 HD13 0.19 0.00 -0.09 -0.04 0.88 0.94 1plsA21 PRO 49 HA -0.04 0.10 0.48 -0.51 4.44 4.47 1plsA21 PRO 49 HB2 -0.02 -0.08 0.06 -0.04 2.28 2.20 1plsA21 PRO 49 HB3 -0.03 0.13 0.11 -0.04 2.02 2.19 1plsA21 PRO 49 HG2 -0.01 -0.17 0.18 -0.04 2.03 2.00 1plsA21 PRO 49 HG3 -0.01 0.11 0.13 -0.04 2.03 2.22 1plsA21 PRO 49 HD2 -0.02 -0.00 0.33 -0.04 3.68 3.95 1plsA21 PRO 49 HD3 -0.05 0.52 0.35 -0.04 3.65 4.43 1plsA21 LEU 50 H -0.02 0.24 0.15 -0.55 8.37 8.19 1plsA21 LEU 50 HA -0.01 0.04 0.38 -0.75 4.35 4.01 1plsA21 LEU 50 HB2 -0.02 0.02 -0.10 -0.04 1.64 1.51 1plsA21 LEU 50 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 1plsA21 LEU 50 HG 0.00 -0.06 -0.04 -0.04 1.64 1.50 1plsA21 LEU 50 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1plsA21 LEU 50 HD23 -0.01 0.05 -0.40 -0.04 0.89 0.49 1plsA21 LYS 51 H -0.02 -0.08 -0.61 -0.55 8.42 7.15 1plsA21 LYS 51 HA -0.03 0.11 0.29 -0.75 4.32 3.93 1plsA21 LYS 51 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 1plsA21 LYS 51 HB3 -0.02 -0.08 0.02 -0.04 1.79 1.67 1plsA21 LYS 51 HG2 -0.03 0.04 -0.08 -0.04 1.46 1.35 1plsA21 LYS 51 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 1plsA21 LYS 51 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 1plsA21 LYS 51 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1plsA21 LYS 51 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 1plsA21 LYS 51 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1plsA21 GLY 52 H -0.02 -0.01 -0.29 -0.55 8.43 7.56 1plsA21 GLY 52 HA2 -0.03 0.21 0.52 -0.51 4.01 4.19 1plsA21 GLY 52 HA3 -0.04 0.01 0.37 -0.51 4.01 3.84 1plsA21 SER 53 H -0.01 0.20 -0.03 -0.55 8.46 8.07 1plsA21 SER 53 HA -0.01 0.17 0.70 -0.75 4.49 4.59 1plsA21 SER 53 HB2 -0.00 0.00 -0.15 -0.04 3.95 3.76 1plsA21 SER 53 HB3 -0.01 -0.13 -0.13 -0.04 3.93 3.62 1plsA21 THR 54 H -0.03 -0.12 -0.16 -0.55 8.28 7.42 1plsA21 THR 54 HA -0.02 0.19 0.77 -0.75 4.39 4.58 1plsA21 THR 54 HB -0.04 -0.05 0.02 -0.04 4.32 4.22 1plsA21 THR 54 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.15 1plsA21 LEU 55 H -0.01 0.23 0.01 -0.55 8.37 8.06 1plsA21 LEU 55 HA -0.09 0.03 0.65 -0.75 4.35 4.19 1plsA21 LEU 55 HB2 0.06 -0.03 -0.05 -0.04 1.64 1.58 1plsA21 LEU 55 HB3 0.04 0.05 0.13 -0.04 1.64 1.82 1plsA21 LEU 55 HG 0.17 0.08 -0.05 -0.04 1.64 1.80 1plsA21 LEU 55 HD13 0.07 -0.01 -0.36 -0.04 0.93 0.58 1plsA21 LEU 55 HD23 0.14 -0.01 -0.20 -0.04 0.89 0.79 1plsA21 THR 56 H -0.14 0.50 0.16 -0.55 8.28 8.25 1plsA21 THR 56 HA -0.00 0.16 0.85 -0.75 4.39 4.64 1plsA21 THR 56 HB -0.06 0.11 0.25 -0.04 4.32 4.59 1plsA21 THR 56 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1plsA21 SER 57 H 0.03 0.32 0.13 -0.55 8.46 8.39 1plsA21 SER 57 HA 0.06 -0.06 0.65 -0.75 4.49 4.39 1plsA21 SER 57 HB2 0.13 -0.04 -0.10 -0.04 3.95 3.90 1plsA21 SER 57 HB3 0.08 0.05 -0.10 -0.04 3.93 3.91 1plsA21 PRO 58 HA 0.07 0.07 0.36 -0.51 4.44 4.42 1plsA21 PRO 58 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 1plsA21 PRO 58 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 1plsA21 PRO 58 HG2 0.02 0.04 -0.05 -0.04 2.03 2.00 1plsA21 PRO 58 HG3 0.03 0.03 0.05 -0.04 2.03 2.09 1plsA21 PRO 58 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 1plsA21 PRO 58 HD3 0.04 0.10 0.21 -0.04 3.65 3.96 1plsA21 CYS 59 H 0.06 0.25 0.27 -0.55 8.50 8.54 1plsA21 CYS 59 HA 0.06 0.22 0.87 -0.75 4.58 4.97 1plsA21 CYS 59 HB2 0.12 0.07 -0.03 -0.04 2.97 3.09 1plsA21 CYS 59 HB3 0.11 0.06 0.10 -0.04 2.97 3.20 1plsA21 GLN 60 H 0.04 0.30 -0.01 -0.55 8.47 8.26 1plsA21 GLN 60 HA -0.01 -0.07 0.87 -0.75 4.36 4.40 1plsA21 GLN 60 HB2 -0.01 0.03 -0.10 -0.04 2.15 2.03 1plsA21 GLN 60 HB3 -0.02 0.09 0.14 -0.04 2.02 2.19 1plsA21 GLN 60 HG2 -0.06 0.01 0.00 -0.04 2.40 2.32 1plsA21 GLN 60 HG3 -0.05 -0.01 0.02 -0.04 2.39 2.31 1plsA21 GLN 60 HE21 -0.06 -0.09 -0.08 -0.04 6.97 6.71 1plsA21 GLN 60 HE22 -0.03 0.05 -0.06 -0.04 7.69 7.60 1plsA21 ASP 61 H 0.01 -0.27 0.07 -0.55 8.40 7.66 1plsA21 ASP 61 HA -0.07 0.16 0.35 -0.75 4.63 4.31 1plsA21 ASP 61 HB2 -0.07 0.05 -0.02 -0.04 2.71 2.63 1plsA21 ASP 61 HB3 -0.02 0.24 0.15 -0.04 2.70 3.03 1plsA21 PHE 62 H 0.07 -0.08 0.07 -0.55 8.34 7.85 1plsA21 PHE 62 HA -0.32 0.26 0.64 -0.75 4.62 4.44 1plsA21 PHE 62 HB2 -0.56 0.01 0.01 -0.04 3.15 2.57 1plsA21 PHE 62 HB3 -0.01 -0.05 -0.01 -0.04 3.06 2.95 1plsA21 PHE 62 HD2 -1.87 0.01 -0.18 -0.04 7.28 5.19 1plsA21 PHE 62 HE2 -0.20 0.04 -0.12 -0.04 7.38 7.06 1plsA21 PHE 62 HZ 0.16 -0.15 -0.03 -0.04 7.32 7.26 1plsA21 GLY 63 H 0.01 -0.22 0.04 -0.55 8.43 7.72 1plsA21 GLY 63 HA2 -0.55 0.34 0.76 -0.51 4.01 4.06 1plsA21 GLY 63 HA3 -0.47 0.02 0.17 -0.51 4.01 3.22 1plsA21 LYS 64 H -0.06 -0.35 0.00 -0.55 8.42 7.46 1plsA21 LYS 64 HA -0.07 -0.08 0.31 -0.75 4.32 3.73 1plsA21 LYS 64 HB2 -0.08 -0.04 -0.23 -0.04 1.87 1.48 1plsA21 LYS 64 HB3 -0.11 0.19 -0.39 -0.04 1.79 1.44 1plsA21 LYS 64 HG2 -0.08 0.06 0.12 -0.04 1.46 1.53 1plsA21 LYS 64 HG3 -0.07 -0.06 0.05 -0.04 1.46 1.34 1plsA21 LYS 64 HD2 -0.07 0.04 -0.08 -0.04 1.69 1.54 1plsA21 LYS 64 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.57 1plsA21 LYS 64 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.81 1plsA21 LYS 64 HE3 -0.05 -0.05 -0.29 -0.04 2.99 2.56 1plsA21 ARG 65 H -0.11 -0.09 -0.43 -0.55 8.46 7.28 1plsA21 ARG 65 HA -0.14 0.19 0.77 -0.75 4.34 4.40 1plsA21 ARG 65 HB2 -0.09 -0.02 -0.14 -0.04 1.90 1.61 1plsA21 ARG 65 HB3 -0.06 -0.00 0.11 -0.04 1.80 1.82 1plsA21 ARG 65 HG2 -0.05 -0.06 0.09 -0.04 1.67 1.61 1plsA21 ARG 65 HG3 -0.08 0.18 -0.11 -0.04 1.67 1.62 1plsA21 ARG 65 HD2 -0.07 0.04 -0.03 -0.04 3.22 3.13 1plsA21 ARG 65 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1plsA21 MET 66 H -0.20 -0.04 -0.02 -0.55 8.47 7.66 1plsA21 MET 66 HA -0.29 -0.01 0.40 -0.75 4.52 3.86 1plsA21 MET 66 HB2 -1.74 0.34 0.04 -0.04 2.15 0.74 1plsA21 MET 66 HB3 -0.90 -0.10 0.09 -0.04 2.03 1.07 1plsA21 MET 66 HG2 -0.21 -0.01 -0.05 -0.04 2.63 2.33 1plsA21 MET 66 HG3 -0.29 -0.05 -0.42 -0.04 2.56 1.77 1plsA21 MET 66 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.94 1plsA21 PHE 67 H -0.03 0.13 0.14 -0.55 8.34 8.02 1plsA21 PHE 67 HA -0.01 -0.03 0.31 -0.75 4.62 4.13 1plsA21 PHE 67 HB2 0.03 0.24 0.14 -0.04 3.15 3.52 1plsA21 PHE 67 HB3 -0.02 -0.11 -0.11 -0.04 3.06 2.77 1plsA21 PHE 67 HD2 0.04 0.02 -0.08 -0.04 7.28 7.23 1plsA21 PHE 67 HE2 0.05 0.02 -0.00 -0.04 7.38 7.41 1plsA21 PHE 67 HZ 0.05 0.02 -0.01 -0.04 7.32 7.34 1plsA21 VAL 68 H 0.05 -0.01 -0.34 -0.55 8.24 7.39 1plsA21 VAL 68 HA 0.06 0.33 0.92 -0.75 4.13 4.69 1plsA21 VAL 68 HB 0.48 0.11 -0.22 -0.04 2.12 2.45 1plsA21 VAL 68 HG13 0.07 -0.05 0.01 -0.04 0.97 0.95 1plsA21 VAL 68 HG23 0.46 -0.03 -0.28 -0.04 0.95 1.06 1plsA21 PHE 69 H 0.07 0.54 0.26 -0.55 8.34 8.66 1plsA21 PHE 69 HA -0.05 0.18 0.96 -0.75 4.62 4.96 1plsA21 PHE 69 HB2 -0.11 0.05 0.03 -0.04 3.15 3.08 1plsA21 PHE 69 HB3 -0.26 -0.03 -0.01 -0.04 3.06 2.72 1plsA21 PHE 69 HD2 -0.31 -0.05 0.09 -0.04 7.28 6.97 1plsA21 PHE 69 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.19 1plsA21 PHE 69 HZ 0.17 -0.01 -0.12 -0.04 7.32 7.32 1plsA21 LYS 70 H -0.27 0.50 0.18 -0.55 8.42 8.28 1plsA21 LYS 70 HA -0.76 0.36 0.92 -0.75 4.32 4.08 1plsA21 LYS 70 HB2 -0.40 0.02 -0.03 -0.04 1.87 1.43 1plsA21 LYS 70 HB3 0.28 -0.10 -0.21 -0.04 1.79 1.72 1plsA21 LYS 70 HG2 -0.06 0.18 0.23 -0.04 1.46 1.77 1plsA21 LYS 70 HG3 -0.09 0.04 0.11 -0.04 1.46 1.48 1plsA21 LYS 70 HD2 0.27 -0.13 -0.08 -0.04 1.69 1.71 1plsA21 LYS 70 HD3 0.09 0.03 -0.01 -0.04 1.68 1.74 1plsA21 LYS 70 HE2 0.08 0.04 -0.04 -0.04 2.99 3.03 1plsA21 LYS 70 HE3 0.18 0.05 -0.07 -0.04 2.99 3.11 1plsA21 ILE 71 H -0.86 0.49 0.28 -0.55 8.25 7.61 1plsA21 ILE 71 HA -0.27 0.32 0.89 -0.75 4.18 4.37 1plsA21 ILE 71 HB -0.24 0.03 0.09 -0.04 1.89 1.73 1plsA21 ILE 71 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.23 1plsA21 ILE 71 HG13 -0.69 -0.06 -0.12 -0.04 1.21 0.29 1plsA21 ILE 71 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.64 1plsA21 ILE 71 HD13 0.31 0.00 -0.12 -0.04 0.88 1.04 1plsA21 THR 72 H -0.09 0.03 0.10 -0.55 8.28 7.78 1plsA21 THR 72 HA -0.07 0.26 0.54 -0.75 4.39 4.36 1plsA21 THR 72 HB -0.05 -0.01 0.10 -0.04 4.32 4.32 1plsA21 THR 72 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 1plsA21 THR 73 H 0.04 0.48 0.06 -0.55 8.28 8.32 1plsA21 THR 73 HA 0.00 0.01 0.39 -0.75 4.39 4.04 1plsA21 THR 73 HB 0.01 0.03 0.19 -0.04 4.32 4.52 1plsA21 THR 73 HG23 0.09 0.09 0.11 -0.04 1.22 1.47 1plsA21 THR 74 H -0.00 0.04 0.01 -0.55 8.28 7.77 1plsA21 THR 74 HA -0.01 0.19 0.50 -0.75 4.39 4.32 1plsA21 THR 74 HB -0.02 0.15 0.22 -0.04 4.32 4.63 1plsA21 THR 74 HG23 -0.01 -0.08 0.01 -0.04 1.22 1.11 1plsA21 LYS 75 H 0.01 -0.06 -0.62 -0.55 8.42 7.19 1plsA21 LYS 75 HA 0.01 0.19 0.56 -0.75 4.32 4.33 1plsA21 LYS 75 HB2 0.02 -0.08 0.04 -0.04 1.87 1.81 1plsA21 LYS 75 HB3 0.02 0.04 0.13 -0.04 1.79 1.95 1plsA21 LYS 75 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1plsA21 LYS 75 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 1plsA21 LYS 75 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1plsA21 LYS 75 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1plsA21 LYS 75 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1plsA21 LYS 75 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1plsA21 GLN 76 H 0.01 0.42 -0.80 -0.55 8.47 7.55 1plsA21 GLN 76 HA 0.00 0.05 0.17 -0.75 4.36 3.82 1plsA21 GLN 76 HB2 0.01 -0.01 -0.49 -0.04 2.15 1.62 1plsA21 GLN 76 HB3 0.01 -0.02 0.20 -0.04 2.02 2.17 1plsA21 GLN 76 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 1plsA21 GLN 76 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1plsA21 GLN 76 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 1plsA21 GLN 76 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1plsA21 GLN 77 H 0.02 0.01 -0.58 -0.55 8.47 7.37 1plsA21 GLN 77 HA -0.02 0.16 0.66 -0.75 4.36 4.41 1plsA21 GLN 77 HB2 0.08 -0.13 0.00 -0.04 2.15 2.06 1plsA21 GLN 77 HB3 0.22 -0.04 0.04 -0.04 2.02 2.19 1plsA21 GLN 77 HG2 0.01 0.06 0.01 -0.04 2.40 2.44 1plsA21 GLN 77 HG3 0.05 0.08 -0.04 -0.04 2.39 2.43 1plsA21 GLN 77 HE21 0.08 0.01 0.03 -0.04 6.97 7.05 1plsA21 GLN 77 HE22 0.06 -0.02 0.01 -0.04 7.69 7.70 1plsA21 ASP 78 H -0.08 0.22 0.15 -0.55 8.40 8.15 1plsA21 ASP 78 HA -0.26 0.40 0.67 -0.75 4.63 4.68 1plsA21 ASP 78 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1plsA21 ASP 78 HB3 -0.51 -0.07 -0.05 -0.04 2.70 2.04 1plsA21 HIS 79 H -0.64 0.41 0.19 -0.55 8.41 7.82 1plsA21 HIS 79 HA -0.25 0.22 0.80 -0.75 4.63 4.65 1plsA21 HIS 79 HB2 -0.23 -0.13 0.05 -0.04 3.26 2.92 1plsA21 HIS 79 HB3 -0.13 -0.01 -0.06 -0.04 3.20 2.96 1plsA21 HIS 79 HD2 -0.06 0.10 -0.33 -0.04 6.97 6.64 1plsA21 HIS 79 HE1 0.15 0.00 -0.06 -0.04 7.75 7.80 1plsA21 PHE 80 H -0.06 0.24 0.14 -0.55 8.34 8.11 1plsA21 PHE 80 HA -0.16 0.48 1.17 -0.75 4.62 5.35 1plsA21 PHE 80 HB2 -0.54 -0.00 0.10 -0.04 3.15 2.67 1plsA21 PHE 80 HB3 0.07 -0.04 -0.00 -0.04 3.06 3.04 1plsA21 PHE 80 HD2 -0.05 0.02 -0.04 -0.04 7.28 7.17 1plsA21 PHE 80 HE2 0.17 0.05 -0.11 -0.04 7.38 7.45 1plsA21 PHE 80 HZ 0.13 0.05 -0.07 -0.04 7.32 7.39 1plsA21 PHE 81 H 0.23 0.36 0.26 -0.55 8.34 8.63 1plsA21 PHE 81 HA -0.96 0.28 1.08 -0.75 4.62 4.27 1plsA21 PHE 81 HB2 -0.58 0.17 -0.33 -0.04 3.15 2.36 1plsA21 PHE 81 HB3 -0.22 -0.12 -0.28 -0.04 3.06 2.41 1plsA21 PHE 81 HD2 -0.43 0.16 -0.44 -0.04 7.28 6.53 1plsA21 PHE 81 HE2 -0.85 -0.05 -0.29 -0.04 7.38 6.14 1plsA21 PHE 81 HZ -1.22 -0.05 -0.15 -0.04 7.32 5.86 1plsA21 GLN 82 H -0.60 0.44 0.27 -0.55 8.47 8.03 1plsA21 GLN 82 HA -0.15 0.29 1.18 -0.75 4.36 4.93 1plsA21 GLN 82 HB2 0.53 -0.14 -0.08 -0.04 2.15 2.43 1plsA21 GLN 82 HB3 0.16 -0.03 0.09 -0.04 2.02 2.20 1plsA21 GLN 82 HG2 0.13 -0.04 0.11 -0.04 2.40 2.56 1plsA21 GLN 82 HG3 0.31 -0.00 -0.18 -0.04 2.39 2.48 1plsA21 GLN 82 HE21 0.36 0.03 -0.07 -0.04 6.97 7.24 1plsA21 GLN 82 HE22 0.20 -0.06 -0.03 -0.04 7.69 7.75 1plsA21 ALA 83 H -0.09 0.39 0.28 -0.55 8.40 8.43 1plsA21 ALA 83 HA -0.31 0.14 0.65 -0.75 4.34 4.07 1plsA21 ALA 83 HB3 -0.26 -0.03 0.06 -0.04 1.41 1.14 1plsA21 ALA 84 H -0.74 0.08 0.18 -0.55 8.40 7.36 1plsA21 ALA 84 HA -0.28 0.22 0.66 -0.75 4.34 4.19 1plsA21 ALA 84 HB3 -0.84 0.01 0.12 -0.04 1.41 0.66 1plsA21 PHE 85 H -0.77 0.03 -0.01 -0.55 8.34 7.04 1plsA21 PHE 85 HA -0.51 0.26 0.49 -0.75 4.62 4.11 1plsA21 PHE 85 HB2 -0.19 -0.19 0.02 -0.04 3.15 2.75 1plsA21 PHE 85 HB3 -0.20 0.19 0.13 -0.04 3.06 3.13 1plsA21 PHE 85 HD2 -0.06 0.00 -0.17 -0.04 7.28 7.01 1plsA21 PHE 85 HE2 0.01 0.07 -0.02 -0.04 7.38 7.41 1plsA21 PHE 85 HZ 0.04 0.08 -0.00 -0.04 7.32 7.39 1plsA21 LEU 86 H -0.57 0.27 0.13 -0.55 8.37 7.65 1plsA21 LEU 86 HA 0.08 0.06 0.45 -0.75 4.35 4.18 1plsA21 LEU 86 HB2 0.23 0.08 0.11 -0.04 1.64 2.02 1plsA21 LEU 86 HB3 -0.08 0.00 0.19 -0.04 1.64 1.71 1plsA21 LEU 86 HG 0.15 -0.05 -0.13 -0.04 1.64 1.57 1plsA21 LEU 86 HD13 0.18 0.03 -0.01 -0.04 0.93 1.09 1plsA21 LEU 86 HD23 0.06 -0.04 -0.20 -0.04 0.89 0.67 1plsA21 GLU 87 H 0.04 0.16 -0.02 -0.55 8.60 8.23 1plsA21 GLU 87 HA 0.07 0.10 0.36 -0.75 4.29 4.07 1plsA21 GLU 87 HB2 0.06 -0.00 0.12 -0.04 2.09 2.23 1plsA21 GLU 87 HB3 0.15 0.05 -0.02 -0.04 1.99 2.12 1plsA21 GLU 87 HG2 0.05 0.02 0.03 -0.04 2.34 2.40 1plsA21 GLU 87 HG3 0.03 0.02 0.06 -0.04 2.34 2.40 1plsA21 GLU 88 H 0.36 0.07 -0.34 -0.55 8.60 8.14 1plsA21 GLU 88 HA 0.19 0.09 0.43 -0.75 4.29 4.25 1plsA21 GLU 88 HB2 0.10 0.02 0.09 -0.04 2.09 2.27 1plsA21 GLU 88 HB3 -0.29 -0.07 0.08 -0.04 1.99 1.68 1plsA21 GLU 88 HG2 0.12 -0.00 -0.02 -0.04 2.34 2.39 1plsA21 GLU 88 HG3 0.30 0.03 0.08 -0.04 2.34 2.71 1plsA21 ARG 89 H 0.02 0.41 -0.21 -0.55 8.46 8.13 1plsA21 ARG 89 HA -0.04 0.03 0.45 -0.75 4.34 4.03 1plsA21 ARG 89 HB2 0.03 0.02 0.19 -0.04 1.90 2.10 1plsA21 ARG 89 HB3 0.12 0.09 0.25 -0.04 1.80 2.21 1plsA21 ARG 89 HG2 -0.08 -0.00 0.03 -0.04 1.67 1.57 1plsA21 ARG 89 HG3 0.04 -0.15 -0.28 -0.04 1.67 1.24 1plsA21 ARG 89 HD2 0.13 0.09 -0.15 -0.04 3.22 3.25 1plsA21 ARG 89 HD3 0.07 0.02 -0.24 -0.04 3.22 3.03 1plsA21 ASP 90 H 0.08 0.51 -0.28 -0.55 8.40 8.17 1plsA21 ASP 90 HA 0.06 0.08 0.60 -0.75 4.63 4.62 1plsA21 ASP 90 HB2 0.07 0.02 0.07 -0.04 2.71 2.84 1plsA21 ASP 90 HB3 0.05 0.06 0.04 -0.04 2.70 2.81 1plsA21 ALA 91 H 0.08 0.48 0.05 -0.55 8.40 8.47 1plsA21 ALA 91 HA -0.01 0.07 0.45 -0.75 4.34 4.10 1plsA21 ALA 91 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1plsA21 TRP 92 H 0.20 0.33 -0.48 -0.55 7.97 7.47 1plsA21 TRP 92 HA -0.06 0.10 0.57 -0.75 4.62 4.48 1plsA21 TRP 92 HB2 -0.09 0.24 0.15 -0.04 3.23 3.49 1plsA21 TRP 92 HB3 -0.09 -0.01 -0.11 -0.04 3.23 2.98 1plsA21 TRP 92 HD1 -0.10 0.05 -0.02 -0.04 7.22 7.11 1plsA21 TRP 92 HE1 -0.22 -0.03 -0.12 -0.04 10.20 9.80 1plsA21 TRP 92 HE3 -0.03 -0.04 -0.06 -0.04 7.59 7.42 1plsA21 TRP 92 HZ2 -0.42 -0.09 -0.23 -0.04 7.44 6.66 1plsA21 TRP 92 HZ3 -0.18 -0.06 -0.10 -0.04 7.13 6.75 1plsA21 TRP 92 HH2 -0.37 0.25 -0.02 -0.04 7.19 7.01 1plsA21 VAL 93 H 0.10 0.37 -0.21 -0.55 8.24 7.95 1plsA21 VAL 93 HA 0.15 0.04 0.44 -0.75 4.13 4.01 1plsA21 VAL 93 HB 0.04 0.13 0.13 -0.04 2.12 2.37 1plsA21 VAL 93 HG13 0.07 0.03 -0.05 -0.04 0.97 0.98 1plsA21 VAL 93 HG23 0.23 -0.02 -0.09 -0.04 0.95 1.04 1plsA21 ARG 94 H 0.04 0.40 -0.32 -0.55 8.46 8.03 1plsA21 ARG 94 HA 0.03 0.12 0.52 -0.75 4.34 4.25 1plsA21 ARG 94 HB2 0.00 -0.02 -0.00 -0.04 1.90 1.84 1plsA21 ARG 94 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1plsA21 ARG 94 HG2 0.01 0.02 -0.01 -0.04 1.67 1.64 1plsA21 ARG 94 HG3 -0.02 -0.16 0.05 -0.04 1.67 1.50 1plsA21 ARG 94 HD2 -0.05 0.01 0.04 -0.04 3.22 3.17 1plsA21 ARG 94 HD3 -0.04 -0.01 -0.33 -0.04 3.22 2.79 1plsA21 ASP 95 H -0.05 0.25 -0.39 -0.55 8.40 7.67 1plsA21 ASP 95 HA -0.08 0.09 0.51 -0.75 4.63 4.40 1plsA21 ASP 95 HB2 -0.26 0.39 0.27 -0.04 2.71 3.08 1plsA21 ASP 95 HB3 -0.28 -0.03 -0.03 -0.04 2.70 2.32 1plsA21 ILE 96 H -0.01 0.51 -0.07 -0.55 8.25 8.13 1plsA21 ILE 96 HA 0.01 0.04 0.33 -0.75 4.18 3.81 1plsA21 ILE 96 HB 0.22 0.12 0.07 -0.04 1.89 2.25 1plsA21 ILE 96 HG12 0.11 -0.07 0.01 -0.04 1.49 1.50 1plsA21 ILE 96 HG13 0.09 0.08 0.09 -0.04 1.21 1.43 1plsA21 ILE 96 HG23 0.21 -0.02 -0.14 -0.04 0.93 0.94 1plsA21 ILE 96 HD13 0.56 -0.01 -0.07 -0.04 0.88 1.31 1plsA21 ASN 97 H 0.06 0.22 -0.68 -0.55 8.53 7.59 1plsA21 ASN 97 HA 0.05 0.02 0.46 -0.75 4.76 4.53 1plsA21 ASN 97 HB2 0.08 -0.06 0.08 -0.04 2.88 2.94 1plsA21 ASN 97 HB3 0.05 0.15 0.16 -0.04 2.79 3.10 1plsA21 ASN 97 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.95 1plsA21 ASN 97 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 1plsA21 LYS 98 H 0.00 0.25 -0.52 -0.55 8.42 7.60 1plsA21 LYS 98 HA -0.00 0.05 0.45 -0.75 4.32 4.07 1plsA21 LYS 98 HB2 -0.01 0.25 0.22 -0.04 1.87 2.28 1plsA21 LYS 98 HB3 -0.03 -0.01 0.23 -0.04 1.79 1.94 1plsA21 LYS 98 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.31 1plsA21 LYS 98 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1plsA21 LYS 98 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1plsA21 LYS 98 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1plsA21 LYS 98 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1plsA21 LYS 98 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1plsA21 ALA 99 H -0.02 0.56 -0.04 -0.55 8.40 8.36 1plsA21 ALA 99 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1plsA21 ALA 99 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 1plsA21 ILE 100 H 0.01 0.32 -0.46 -0.55 8.25 7.57 1plsA21 ILE 100 HA -0.00 0.03 0.42 -0.75 4.18 3.87 1plsA21 ILE 100 HB 0.02 0.07 0.13 -0.04 1.89 2.07 1plsA21 ILE 100 HG12 0.01 -0.10 -0.05 -0.04 1.49 1.31 1plsA21 ILE 100 HG13 0.02 0.01 0.02 -0.04 1.21 1.23 1plsA21 ILE 100 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 1plsA21 ILE 100 HD13 0.06 -0.09 -0.17 -0.04 0.88 0.64 1plsA21 LYS 101 H 0.00 0.45 -0.37 -0.55 8.42 7.96 1plsA21 LYS 101 HA -0.00 0.06 0.54 -0.75 4.32 4.17 1plsA21 LYS 101 HB2 0.00 0.16 0.20 -0.04 1.87 2.20 1plsA21 LYS 101 HB3 0.00 -0.07 0.07 -0.04 1.79 1.76 1plsA21 LYS 101 HG2 0.00 -0.02 0.02 -0.04 1.46 1.41 1plsA21 LYS 101 HG3 0.01 0.08 0.06 -0.04 1.46 1.56 1plsA21 LYS 101 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1plsA21 LYS 101 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 1plsA21 LYS 101 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1plsA21 LYS 101 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 1plsA21 CYS 102 H -0.00 0.27 -0.54 -0.55 8.50 7.68 1plsA21 CYS 102 HA 0.00 0.10 0.68 -0.75 4.58 4.61 1plsA21 CYS 102 HB2 -0.00 -0.02 0.02 -0.04 2.97 2.93 1plsA21 CYS 102 HB3 -0.01 0.05 0.15 -0.04 2.97 3.12 1plsA21 ILE 103 H -0.01 0.35 -0.14 -0.55 8.25 7.91 1plsA21 ILE 103 HA -0.01 0.10 0.72 -0.75 4.18 4.24 1plsA21 ILE 103 HB -0.01 0.08 0.17 -0.04 1.89 2.10 1plsA21 ILE 103 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 1plsA21 ILE 103 HG13 -0.01 -0.04 0.08 -0.04 1.21 1.20 1plsA21 ILE 103 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1plsA21 ILE 103 HD13 -0.01 -0.04 0.06 -0.04 0.88 0.85 1plsA21 GLU 104 H -0.01 0.29 -0.14 -0.55 8.60 8.19 1plsA21 GLU 104 HA -0.03 0.15 0.51 -0.75 4.29 4.17 1plsA21 GLU 104 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.11 1plsA21 GLU 104 HB3 -0.04 -0.06 0.17 -0.04 1.99 2.02 1plsA21 GLU 104 HG2 -0.03 0.17 0.08 -0.04 2.34 2.52 1plsA21 GLU 104 HG3 -0.02 0.20 0.15 -0.04 2.34 2.63 1plsA21 GLY 105 H 0.00 0.10 -0.97 -0.55 8.43 7.01 1plsA21 GLY 105 HA2 0.04 0.15 0.73 -0.51 4.01 4.42 1plsA21 GLY 105 HA3 0.03 0.02 0.20 -0.51 4.01 3.75 1plsA21 LEU 106 H 0.01 0.31 -0.38 -0.55 8.37 7.76 1plsA21 LEU 106 HA 0.03 0.10 0.80 -0.75 4.35 4.52 1plsA21 LEU 106 HB2 0.00 0.27 0.33 -0.04 1.64 2.20 1plsA21 LEU 106 HB3 -0.00 -0.05 0.31 -0.04 1.64 1.86 1plsA21 LEU 106 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 1plsA21 LEU 106 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1plsA21 LEU 106 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1plsA21 GLU 107 H 0.03 0.13 -0.47 -0.55 8.60 7.74 1plsA21 GLU 107 HA -0.05 0.20 0.90 -0.75 4.29 4.60 1plsA21 GLU 107 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.02 1plsA21 GLU 107 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 1plsA21 GLU 107 HG2 -0.02 0.11 -0.09 -0.04 2.34 2.30 1plsA21 GLU 107 HG3 -0.00 0.05 -0.23 -0.04 2.34 2.12 1plsA21 HIS 108 H 0.05 0.14 -0.07 -0.55 8.41 7.98 1plsA21 HIS 108 HA -0.35 -0.01 0.40 -0.75 4.63 3.92 1plsA21 HIS 108 HB2 -0.14 -0.04 -0.41 -0.04 3.26 2.64 1plsA21 HIS 108 HB3 -0.34 -0.02 0.15 -0.04 3.20 2.95 1plsA21 HIS 108 HD2 -0.12 -0.04 0.02 -0.04 6.97 6.78 1plsA21 HIS 108 HE1 -0.05 -0.05 0.03 -0.04 7.75 7.64 1plsA21 HIS 109 H 0.03 0.09 0.06 -0.55 8.41 8.05 1plsA21 HIS 109 HA -0.02 -0.01 0.40 -0.75 4.63 4.24 1plsA21 HIS 109 HB2 -0.14 0.19 0.01 -0.04 3.26 3.29 1plsA21 HIS 109 HB3 -0.22 -0.04 0.06 -0.04 3.20 2.96 1plsA21 HIS 109 HD2 -0.18 0.04 -0.11 -0.04 6.97 6.67 1plsA21 HIS 109 HE1 -0.23 0.01 -0.03 -0.04 7.75 7.47 1plsA21 HIS 110 H -0.02 0.08 0.11 -0.55 8.41 8.04 1plsA21 HIS 110 HA 0.07 0.08 0.45 -0.75 4.63 4.49 1plsA21 HIS 110 HB2 0.01 0.01 0.07 -0.04 3.26 3.32 1plsA21 HIS 110 HB3 0.03 0.02 0.14 -0.04 3.20 3.35 1plsA21 HIS 110 HD2 0.04 -0.01 0.12 -0.04 6.97 7.08 1plsA21 HIS 110 HE1 0.03 -0.00 0.05 -0.04 7.75 7.79 1plsA21 HIS 111 H 0.15 0.30 0.15 -0.55 8.41 8.46 1plsA21 HIS 111 HA 0.04 0.09 0.79 -0.75 4.63 4.79 1plsA21 HIS 111 HB2 -0.03 0.01 -0.15 -0.04 3.26 3.06 1plsA21 HIS 111 HB3 0.02 0.11 0.16 -0.04 3.20 3.44 1plsA21 HIS 111 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 1plsA21 HIS 111 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.65 1plsA21 HIS 112 H 0.02 0.15 -0.18 -0.55 8.41 7.84 1plsA21 HIS 112 HA -0.21 0.02 0.41 -0.75 4.63 4.10 1plsA21 HIS 112 HB2 -0.07 0.17 -0.33 -0.04 3.26 2.99 1plsA21 HIS 112 HB3 -0.05 0.00 0.14 -0.04 3.20 3.26 1plsA21 HIS 112 HD2 -0.03 0.03 0.07 -0.04 6.97 7.00 1plsA21 HIS 112 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1plsA21 HIS 113 H 0.03 0.17 0.02 -0.55 8.41 8.09 1plsA21 HIS 113 HA 0.07 0.27 0.69 -0.75 4.63 4.89 1plsA21 HIS 113 HB2 0.02 -0.04 0.03 -0.04 3.26 3.24 1plsA21 HIS 113 HB3 0.02 0.02 0.08 -0.04 3.20 3.27 1plsA21 HIS 113 HD2 0.04 -0.01 -0.01 -0.04 6.97 6.95 1plsA21 HIS 113 HE1 0.02 0.00 0.02 -0.04 7.75 7.75