============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 5 1.000 30.676 49.345 35.296 -99.200 -91.000 TRP 20 1.040 24.498 52.079 47.411 -99.200 -91.000 TRP6 20 1.020 22.480 52.775 48.355 -99.200 -91.000 TYR 21 0.840 24.102 51.778 41.118 -99.200 -91.000 TYR 24 0.840 18.144 48.825 40.816 -99.200 -91.000 TYR 27 0.840 18.460 43.537 30.554 -99.200 -91.000 TRP 30 1.040 23.463 34.864 33.285 -99.200 -91.000 TRP6 30 1.020 24.803 33.163 34.203 -99.200 -91.000 HIS 33 0.900 18.032 35.258 29.533 -99.200 -91.000 PHE 45 1.000 18.613 46.926 26.419 -99.200 -91.000 HIS 47 0.900 28.461 48.518 31.591 -99.200 -91.000 TYR 51 0.840 31.496 46.288 29.261 -99.200 -91.000 TYR 64 0.840 38.855 51.475 31.534 -99.200 -91.000 TYR 66 0.840 40.324 55.840 36.248 -99.200 -91.000 PHE 96 1.000 25.027 52.140 37.329 -99.200 -91.000 TYR 103 0.840 19.236 51.972 44.057 -99.200 -91.000 TYR 107 0.840 11.782 47.680 39.990 -99.200 -91.000 TRP 108 1.040 20.087 44.968 46.770 -99.200 -91.000 TRP6 108 1.020 21.835 45.516 45.261 -99.200 -91.000 PHE 110 1.000 12.240 42.384 39.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pp2R1 SER 1 HA 0.02 0.09 0.04 -0.75 4.49 3.88 1pp2R1 SER 1 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 1pp2R1 SER 1 HB3 -0.08 0.20 -0.23 -0.04 3.93 3.77 1pp2R1 LEU 2 H 0.08 0.67 0.28 -0.55 8.37 8.86 1pp2R1 LEU 2 HA 0.28 0.08 0.44 -0.75 4.35 4.40 1pp2R1 LEU 2 HB2 0.11 0.10 0.20 -0.04 1.64 2.00 1pp2R1 LEU 2 HB3 0.12 -0.03 -0.18 -0.04 1.64 1.51 1pp2R1 LEU 2 HG 0.18 0.04 0.07 -0.04 1.64 1.90 1pp2R1 LEU 2 HD13 0.12 0.00 -0.01 -0.04 0.93 1.01 1pp2R1 LEU 2 HD23 0.31 -0.01 0.07 -0.04 0.89 1.22 1pp2R1 VAL 3 H 0.07 0.18 -0.18 -0.55 8.24 7.76 1pp2R1 VAL 3 HA 0.07 0.03 0.50 -0.75 4.13 3.98 1pp2R1 VAL 3 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 1pp2R1 VAL 3 HG13 0.04 0.01 -0.10 -0.04 0.97 0.89 1pp2R1 VAL 3 HG23 0.04 0.01 0.03 -0.04 0.95 0.99 1pp2R1 GLN 4 H 0.06 0.28 -0.37 -0.55 8.47 7.90 1pp2R1 GLN 4 HA 0.13 0.03 0.61 -0.75 4.36 4.38 1pp2R1 GLN 4 HB2 -0.15 0.26 0.14 -0.04 2.15 2.36 1pp2R1 GLN 4 HB3 0.13 -0.03 0.03 -0.04 2.02 2.10 1pp2R1 GLN 4 HG2 0.06 -0.03 -0.03 -0.04 2.40 2.37 1pp2R1 GLN 4 HG3 -0.08 -0.06 0.00 -0.04 2.39 2.20 1pp2R1 GLN 4 HE21 -0.08 0.75 0.10 -0.04 6.97 7.69 1pp2R1 GLN 4 HE22 0.06 -0.10 0.02 -0.04 7.69 7.62 1pp2R1 PHE 5 H 0.30 0.67 0.01 -0.55 8.34 8.77 1pp2R1 PHE 5 HA 0.14 0.04 0.32 -0.75 4.62 4.36 1pp2R1 PHE 5 HB2 0.22 0.08 0.07 -0.04 3.15 3.48 1pp2R1 PHE 5 HB3 0.14 0.06 0.17 -0.04 3.06 3.39 1pp2R1 PHE 5 HD2 0.09 -0.00 0.03 -0.04 7.28 7.35 1pp2R1 PHE 5 HE2 -0.17 0.05 -0.02 -0.04 7.38 7.20 1pp2R1 PHE 5 HZ -0.62 0.01 -0.07 -0.04 7.32 6.60 1pp2R1 GLU 6 H 0.13 0.55 -0.13 -0.55 8.60 8.60 1pp2R1 GLU 6 HA -0.12 -0.10 0.47 -0.75 4.29 3.79 1pp2R1 GLU 6 HB2 0.05 0.13 0.19 -0.04 2.09 2.42 1pp2R1 GLU 6 HB3 0.02 -0.10 0.10 -0.04 1.99 1.96 1pp2R1 GLU 6 HG2 -0.08 -0.10 0.04 -0.04 2.34 2.16 1pp2R1 GLU 6 HG3 0.06 0.28 0.13 -0.04 2.34 2.76 1pp2R1 THR 7 H 0.06 0.43 -0.31 -0.55 8.28 7.91 1pp2R1 THR 7 HA 0.02 -0.05 0.40 -0.75 4.39 4.01 1pp2R1 THR 7 HB 0.01 0.13 0.14 -0.04 4.32 4.56 1pp2R1 THR 7 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.18 1pp2R1 LEU 8 H -0.01 0.70 -0.08 -0.55 8.37 8.43 1pp2R1 LEU 8 HA -0.13 -0.06 0.45 -0.75 4.35 3.85 1pp2R1 LEU 8 HB2 0.10 0.15 0.21 -0.04 1.64 2.06 1pp2R1 LEU 8 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1pp2R1 LEU 8 HG -0.11 -0.04 -0.01 -0.04 1.64 1.44 1pp2R1 LEU 8 HD13 -0.61 0.00 -0.08 -0.04 0.93 0.20 1pp2R1 LEU 8 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1pp2R1 ILE 9 H -0.04 0.51 -0.14 -0.55 8.25 8.03 1pp2R1 ILE 9 HA -0.01 -0.04 0.44 -0.75 4.18 3.81 1pp2R1 ILE 9 HB -0.09 -0.03 0.22 -0.04 1.89 1.95 1pp2R1 ILE 9 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.40 1pp2R1 ILE 9 HG13 -0.22 0.22 0.07 -0.04 1.21 1.24 1pp2R1 ILE 9 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1pp2R1 ILE 9 HD13 -0.85 -0.03 -0.08 -0.04 0.88 -0.12 1pp2R1 MET 10 H -0.02 0.48 0.05 -0.55 8.47 8.44 1pp2R1 MET 10 HA -0.01 -0.14 0.41 -0.75 4.52 4.03 1pp2R1 MET 10 HB2 0.00 0.18 0.22 -0.04 2.15 2.51 1pp2R1 MET 10 HB3 0.00 0.06 0.08 -0.04 2.03 2.13 1pp2R1 MET 10 HG2 0.02 -0.12 -0.13 -0.04 2.63 2.36 1pp2R1 MET 10 HG3 0.02 -0.01 -0.06 -0.04 2.56 2.46 1pp2R1 MET 10 HE3 0.04 -0.03 -0.21 -0.04 2.10 1.86 1pp2R1 LYS 11 H -0.02 0.56 -0.17 -0.55 8.42 8.24 1pp2R1 LYS 11 HA -0.01 -0.01 0.47 -0.75 4.32 4.01 1pp2R1 LYS 11 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.80 1pp2R1 LYS 11 HB3 -0.06 0.15 0.14 -0.04 1.79 1.98 1pp2R1 LYS 11 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 1pp2R1 LYS 11 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 1pp2R1 LYS 11 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 1pp2R1 LYS 11 HD3 -0.08 -0.03 -0.12 -0.04 1.68 1.40 1pp2R1 LYS 11 HE2 0.11 -0.02 -0.05 -0.04 2.99 2.99 1pp2R1 LYS 11 HE3 0.15 -0.05 -0.09 -0.04 2.99 2.96 1pp2R1 ILE 12 H -0.03 0.74 0.06 -0.55 8.25 8.47 1pp2R1 ILE 12 HA -0.03 0.14 0.82 -0.75 4.18 4.36 1pp2R1 ILE 12 HB -0.03 0.04 0.03 -0.04 1.89 1.89 1pp2R1 ILE 12 HG12 -0.03 -0.01 -0.02 -0.04 1.49 1.39 1pp2R1 ILE 12 HG13 -0.04 -0.06 -0.07 -0.04 1.21 0.99 1pp2R1 ILE 12 HG23 -0.03 -0.00 -0.35 -0.04 0.93 0.51 1pp2R1 ILE 12 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.78 1pp2R1 ALA 13 H -0.03 0.71 0.30 -0.55 8.40 8.84 1pp2R1 ALA 13 HA -0.04 0.10 0.74 -0.75 4.34 4.38 1pp2R1 ALA 13 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.38 1pp2R1 GLY 14 H -0.04 0.23 0.06 -0.55 8.43 8.12 1pp2R1 GLY 14 HA2 -0.05 0.25 0.33 -0.51 4.01 4.02 1pp2R1 GLY 14 HA3 -0.09 0.07 0.46 -0.51 4.01 3.95 1pp2R1 ARG 16 H -0.05 0.18 -0.01 -0.55 8.46 8.03 1pp2R1 ARG 16 HA -0.07 0.16 0.59 -0.75 4.34 4.27 1pp2R1 ARG 16 HB2 -0.21 -0.02 -0.30 -0.04 1.90 1.34 1pp2R1 ARG 16 HB3 -0.25 -0.10 -0.05 -0.04 1.80 1.37 1pp2R1 ARG 16 HG2 -1.39 -0.06 -0.02 -0.04 1.67 0.16 1pp2R1 ARG 16 HG3 -0.48 0.41 -0.26 -0.04 1.67 1.30 1pp2R1 ARG 16 HD2 -0.50 0.16 -0.28 -0.04 3.22 2.56 1pp2R1 ARG 16 HD3 -0.53 -0.09 -0.25 -0.04 3.22 2.31 1pp2R1 SER 17 H 0.24 0.23 0.06 -0.55 8.46 8.44 1pp2R1 SER 17 HA 0.09 0.08 0.47 -0.75 4.49 4.38 1pp2R1 SER 17 HB2 0.14 0.15 0.11 -0.04 3.95 4.32 1pp2R1 SER 17 HB3 0.14 -0.11 0.09 -0.04 3.93 4.01 1pp2R1 GLY 18 H 0.07 0.25 0.27 -0.55 8.43 8.47 1pp2R1 GLY 18 HA2 0.29 0.13 0.45 -0.51 4.01 4.37 1pp2R1 GLY 18 HA3 0.02 0.14 0.33 -0.51 4.01 3.99 1pp2R1 LEU 19 H 0.08 0.10 -0.02 -0.55 8.37 7.98 1pp2R1 LEU 19 HA 0.15 0.12 0.38 -0.75 4.35 4.24 1pp2R1 LEU 19 HB2 0.09 0.05 0.06 -0.04 1.64 1.80 1pp2R1 LEU 19 HB3 0.07 -0.07 0.04 -0.04 1.64 1.65 1pp2R1 LEU 19 HG 0.09 0.06 -0.62 -0.04 1.64 1.13 1pp2R1 LEU 19 HD13 0.09 0.01 -0.03 -0.04 0.93 0.97 1pp2R1 LEU 19 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 1pp2R1 LEU 20 H 0.07 -0.04 -0.55 -0.55 8.37 7.31 1pp2R1 LEU 20 HA -0.08 0.19 0.69 -0.75 4.35 4.39 1pp2R1 LEU 20 HB2 -0.02 -0.17 0.01 -0.04 1.64 1.43 1pp2R1 LEU 20 HB3 -0.27 0.06 0.03 -0.04 1.64 1.42 1pp2R1 LEU 20 HG -0.20 0.06 0.03 -0.04 1.64 1.48 1pp2R1 LEU 20 HD13 0.01 0.01 -0.10 -0.04 0.93 0.81 1pp2R1 LEU 20 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 1pp2R1 TRP 21 H 0.02 0.23 -0.08 -0.55 7.97 7.59 1pp2R1 TRP 21 HA -0.91 0.18 0.76 -0.75 4.62 3.90 1pp2R1 TRP 21 HB2 -0.76 0.04 -0.03 -0.04 3.23 2.44 1pp2R1 TRP 21 HB3 -1.24 -0.00 0.02 -0.04 3.23 1.96 1pp2R1 TRP 21 HD1 -0.23 -0.13 -0.07 -0.04 7.22 6.74 1pp2R1 TRP 21 HE1 -0.20 -0.03 -0.01 -0.04 10.20 9.92 1pp2R1 TRP 21 HE3 -1.34 -0.03 -0.01 -0.04 7.59 6.17 1pp2R1 TRP 21 HZ2 -0.19 -0.01 -0.00 -0.04 7.44 7.19 1pp2R1 TRP 21 HZ3 -0.39 -0.01 -0.01 -0.04 7.13 6.68 1pp2R1 TRP 21 HH2 -0.21 -0.01 0.00 -0.04 7.19 6.94 1pp2R1 TYR 22 H 0.13 0.42 0.16 -0.55 8.29 8.44 1pp2R1 TYR 22 HA 0.37 0.24 1.13 -0.75 4.56 5.55 1pp2R1 TYR 22 HB2 -0.19 0.00 0.01 -0.04 3.06 2.84 1pp2R1 TYR 22 HB3 -0.29 0.01 0.07 -0.04 2.98 2.74 1pp2R1 TYR 22 HD2 -0.44 -0.04 -0.09 -0.04 7.15 6.54 1pp2R1 TYR 22 HE2 -0.27 -0.01 -0.19 -0.04 6.85 6.34 1pp2R1 SER 23 H 0.50 0.19 -0.02 -0.55 8.46 8.58 1pp2R1 SER 23 HA 0.23 0.23 0.42 -0.75 4.49 4.61 1pp2R1 SER 23 HB2 0.15 0.01 0.08 -0.04 3.95 4.15 1pp2R1 SER 23 HB3 0.19 -0.10 0.02 -0.04 3.93 4.00 1pp2R1 ALA 24 H 0.06 0.09 -0.44 -0.55 8.40 7.57 1pp2R1 ALA 24 HA -0.12 0.18 0.69 -0.75 4.34 4.33 1pp2R1 ALA 24 HB3 -0.95 0.01 -0.04 -0.04 1.41 0.40 1pp2R1 TYR 25 H 0.32 0.29 -0.26 -0.55 8.29 8.09 1pp2R1 TYR 25 HA 0.08 0.32 1.27 -0.75 4.56 5.48 1pp2R1 TYR 25 HB2 0.55 0.05 -0.03 -0.04 3.06 3.60 1pp2R1 TYR 25 HB3 0.31 0.01 0.05 -0.04 2.98 3.31 1pp2R1 TYR 25 HD2 0.29 -0.00 -0.24 -0.04 7.15 7.15 1pp2R1 TYR 25 HE2 -0.44 -0.11 -0.11 -0.04 6.85 6.14 1pp2R1 GLY 26 H -0.22 0.92 0.33 -0.55 8.43 8.91 1pp2R1 GLY 26 HA2 -0.19 0.09 0.36 -0.51 4.01 3.76 1pp2R1 GLY 26 HA3 0.03 -0.11 0.41 -0.51 4.01 3.84 1pp2R1 CYS 27 H 0.15 0.03 0.16 -0.55 8.50 8.29 1pp2R1 CYS 27 HA 0.09 0.16 0.56 -0.75 4.58 4.64 1pp2R1 CYS 27 HB2 0.20 -0.11 -0.10 -0.04 2.97 2.93 1pp2R1 CYS 27 HB3 -0.13 0.36 0.03 -0.04 2.97 3.18 1pp2R1 TYR 28 H 0.36 -0.03 -0.07 -0.55 8.29 8.00 1pp2R1 TYR 28 HA 0.21 0.14 0.85 -0.75 4.56 5.01 1pp2R1 TYR 28 HB2 0.22 -0.03 -0.09 -0.04 3.06 3.13 1pp2R1 TYR 28 HB3 0.22 0.13 -0.17 -0.04 2.98 3.12 1pp2R1 TYR 28 HD2 0.17 -0.07 -0.09 -0.04 7.15 7.11 1pp2R1 TYR 28 HE2 0.16 -0.06 -0.36 -0.04 6.85 6.54 1pp2R1 CYS 29 H 0.25 0.32 -0.15 -0.55 8.50 8.37 1pp2R1 CYS 29 HA 0.34 0.20 0.83 -0.75 4.58 5.20 1pp2R1 CYS 29 HB2 0.35 -0.14 0.15 -0.04 2.97 3.29 1pp2R1 CYS 29 HB3 0.35 0.25 0.22 -0.04 2.97 3.75 1pp2R1 GLY 30 H 0.19 -0.07 -0.26 -0.55 8.43 7.73 1pp2R1 GLY 30 HA2 0.19 0.22 0.55 -0.51 4.01 4.46 1pp2R1 GLY 30 HA3 0.16 -0.06 0.33 -0.51 4.01 3.92 1pp2R1 TRP 31 H 0.34 0.09 0.08 -0.55 7.97 7.93 1pp2R1 TRP 31 HA 0.07 0.05 0.55 -0.75 4.62 4.54 1pp2R1 TRP 31 HB2 0.03 -0.07 0.14 -0.04 3.23 3.29 1pp2R1 TRP 31 HB3 0.03 -0.01 0.12 -0.04 3.23 3.33 1pp2R1 TRP 31 HD1 0.13 0.36 -0.15 -0.04 7.22 7.52 1pp2R1 TRP 31 HE1 0.11 -0.01 -0.03 -0.04 10.20 10.24 1pp2R1 TRP 31 HE3 0.03 -0.03 0.02 -0.04 7.59 7.57 1pp2R1 TRP 31 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 1pp2R1 TRP 31 HZ3 0.02 -0.03 0.00 -0.04 7.13 7.08 1pp2R1 TRP 31 HH2 0.02 -0.03 -0.00 -0.04 7.19 7.13 1pp2R1 GLY 32 H 0.22 -0.04 -0.23 -0.55 8.43 7.83 1pp2R1 GLY 32 HA2 -0.11 0.09 0.36 -0.51 4.01 3.83 1pp2R1 GLY 32 HA3 0.16 0.12 0.30 -0.51 4.01 4.07 1pp2R1 GLY 33 H 0.16 0.13 0.11 -0.55 8.43 8.29 1pp2R1 GLY 33 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 1pp2R1 GLY 33 HA3 -0.09 0.11 0.53 -0.51 4.01 4.05 1pp2R1 HIS 34 H -0.12 0.09 -0.35 -0.55 8.41 7.49 1pp2R1 HIS 34 HA 0.08 0.12 0.82 -0.75 4.63 4.89 1pp2R1 HIS 34 HB2 -0.05 -0.11 -0.08 -0.04 3.26 2.99 1pp2R1 HIS 34 HB3 -0.01 0.32 0.01 -0.04 3.20 3.47 1pp2R1 HIS 34 HD2 0.19 0.23 -0.09 -0.04 6.97 7.26 1pp2R1 HIS 34 HE1 0.07 -0.08 -0.02 -0.04 7.75 7.68 1pp2R1 GLY 35 H 0.15 0.70 0.02 -0.55 8.43 8.76 1pp2R1 GLY 35 HA2 0.11 -0.16 0.13 -0.51 4.01 3.58 1pp2R1 GLY 35 HA3 0.11 -0.04 0.53 -0.51 4.01 4.10 1pp2R1 LEU 36 H 0.13 0.14 0.11 -0.55 8.37 8.20 1pp2R1 LEU 36 HA 0.06 0.18 0.69 -0.75 4.35 4.52 1pp2R1 LEU 36 HB2 0.06 -0.07 0.07 -0.04 1.64 1.66 1pp2R1 LEU 36 HB3 0.02 0.12 -0.14 -0.04 1.64 1.59 1pp2R1 LEU 36 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 1pp2R1 LEU 36 HD13 0.04 0.01 -0.29 -0.04 0.93 0.64 1pp2R1 LEU 36 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1pp2R1 PRO 37 HA 0.11 -0.14 0.35 -0.51 4.44 4.24 1pp2R1 PRO 37 HB2 -0.14 0.06 0.01 -0.04 2.28 2.18 1pp2R1 PRO 37 HB3 -0.08 -0.04 -0.11 -0.04 2.02 1.76 1pp2R1 PRO 37 HG2 -0.67 0.07 0.04 -0.04 2.03 1.44 1pp2R1 PRO 37 HG3 -0.73 0.07 -0.01 -0.04 2.03 1.32 1pp2R1 PRO 37 HD2 -0.23 0.11 0.16 -0.04 3.68 3.67 1pp2R1 PRO 37 HD3 -0.21 0.27 0.19 -0.04 3.65 3.86 1pp2R1 GLN 38 H -0.09 -0.06 0.24 -0.55 8.47 8.01 1pp2R1 GLN 38 HA -0.22 0.25 0.76 -0.75 4.36 4.40 1pp2R1 GLN 38 HB2 -0.80 -0.16 0.16 -0.04 2.15 1.31 1pp2R1 GLN 38 HB3 -1.34 0.04 0.09 -0.04 2.02 0.76 1pp2R1 GLN 38 HG2 -0.13 -0.00 0.13 -0.04 2.40 2.36 1pp2R1 GLN 38 HG3 -0.68 -0.02 0.06 -0.04 2.39 1.71 1pp2R1 GLN 38 HE21 0.09 -0.06 0.01 -0.04 6.97 6.98 1pp2R1 GLN 38 HE22 0.08 0.46 0.07 -0.04 7.69 8.26 1pp2R1 ASP 39 H -0.09 -0.01 0.05 -0.55 8.40 7.80 1pp2R1 ASP 39 HA -0.03 0.27 0.55 -0.75 4.63 4.66 1pp2R1 ASP 39 HB2 0.08 -0.16 0.25 -0.04 2.71 2.84 1pp2R1 ASP 39 HB3 0.02 0.22 0.01 -0.04 2.70 2.90 1pp2R1 ALA 40 H 0.07 0.24 0.14 -0.55 8.40 8.31 1pp2R1 ALA 40 HA 0.05 0.12 0.33 -0.75 4.34 4.08 1pp2R1 ALA 40 HB3 0.07 0.05 0.13 -0.04 1.41 1.62 1pp2R1 THR 41 H 0.16 0.15 -0.01 -0.55 8.28 8.02 1pp2R1 THR 41 HA 0.24 0.13 0.35 -0.75 4.39 4.35 1pp2R1 THR 41 HB 0.19 -0.09 0.01 -0.04 4.32 4.39 1pp2R1 THR 41 HG23 -0.05 0.03 -0.18 -0.04 1.22 0.98 1pp2R1 ASP 42 H 0.26 0.01 -0.26 -0.55 8.40 7.87 1pp2R1 ASP 42 HA 0.38 0.14 0.36 -0.75 4.63 4.75 1pp2R1 ASP 42 HB2 0.12 0.01 0.14 -0.04 2.71 2.94 1pp2R1 ASP 42 HB3 0.09 -0.01 0.10 -0.04 2.70 2.84 1pp2R1 ARG 43 H 0.11 0.46 -0.35 -0.55 8.46 8.13 1pp2R1 ARG 43 HA 0.07 -0.02 0.49 -0.75 4.34 4.12 1pp2R1 ARG 43 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.85 1pp2R1 ARG 43 HB3 0.03 0.20 0.15 -0.04 1.80 2.14 1pp2R1 ARG 43 HG2 0.02 0.02 -0.07 -0.04 1.67 1.61 1pp2R1 ARG 43 HG3 0.06 -0.08 0.04 -0.04 1.67 1.65 1pp2R1 ARG 43 HD2 -0.09 0.01 -0.03 -0.04 3.22 3.07 1pp2R1 ARG 43 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.12 1pp2R1 CYS 44 H 0.14 0.39 -0.18 -0.55 8.50 8.30 1pp2R1 CYS 44 HA 0.01 0.05 0.40 -0.75 4.58 4.29 1pp2R1 CYS 44 HB2 0.09 0.09 0.05 -0.04 2.97 3.16 1pp2R1 CYS 44 HB3 -0.26 -0.02 0.08 -0.04 2.97 2.73 1pp2R1 CYS 45 H 0.24 0.40 -0.31 -0.55 8.50 8.28 1pp2R1 CYS 45 HA 0.21 0.01 0.30 -0.75 4.58 4.35 1pp2R1 CYS 45 HB2 0.38 0.01 -0.13 -0.04 2.97 3.19 1pp2R1 CYS 45 HB3 0.34 0.21 0.08 -0.04 2.97 3.56 1pp2R1 PHE 46 H 0.18 0.23 -0.30 -0.55 8.34 7.89 1pp2R1 PHE 46 HA -0.30 0.03 0.49 -0.75 4.62 4.09 1pp2R1 PHE 46 HB2 -0.51 -0.09 0.08 -0.04 3.15 2.59 1pp2R1 PHE 46 HB3 -0.18 0.15 0.21 -0.04 3.06 3.21 1pp2R1 PHE 46 HD2 -0.65 -0.02 -0.06 -0.04 7.28 6.50 1pp2R1 PHE 46 HE2 -0.09 0.06 -0.04 -0.04 7.38 7.27 1pp2R1 PHE 46 HZ -0.06 0.26 -0.30 -0.04 7.32 7.18 1pp2R1 VAL 47 H 0.09 0.62 0.02 -0.55 8.24 8.42 1pp2R1 VAL 47 HA -0.25 0.05 0.53 -0.75 4.13 3.71 1pp2R1 VAL 47 HB -0.04 0.01 0.10 -0.04 2.12 2.15 1pp2R1 VAL 47 HG13 0.12 0.06 0.07 -0.04 0.97 1.17 1pp2R1 VAL 47 HG23 -0.04 0.00 -0.08 -0.04 0.95 0.78 1pp2R1 HIS 48 H 0.00 0.56 -0.06 -0.55 8.41 8.37 1pp2R1 HIS 48 HA -0.27 0.03 0.42 -0.75 4.63 4.05 1pp2R1 HIS 48 HB2 -0.18 0.09 0.09 -0.04 3.26 3.23 1pp2R1 HIS 48 HB3 -0.10 0.08 0.11 -0.04 3.20 3.24 1pp2R1 HIS 48 HD2 -0.48 0.17 -0.14 -0.04 6.97 6.48 1pp2R1 HIS 48 HE1 -0.81 -0.01 -0.07 -0.04 7.75 6.82 1pp2R1 ASP 49 H -0.12 0.39 -0.49 -0.55 8.40 7.63 1pp2R1 ASP 49 HA -0.22 -0.03 0.54 -0.75 4.63 4.16 1pp2R1 ASP 49 HB2 0.02 0.46 0.24 -0.04 2.71 3.38 1pp2R1 ASP 49 HB3 -0.06 0.03 0.13 -0.04 2.70 2.76 1pp2R1 CYS 50 H -0.30 0.30 -0.17 -0.55 8.50 7.78 1pp2R1 CYS 50 HA -0.19 0.03 0.53 -0.75 4.58 4.21 1pp2R1 CYS 50 HB2 -0.31 0.08 0.16 -0.04 2.97 2.86 1pp2R1 CYS 50 HB3 -0.21 -0.06 0.06 -0.04 2.97 2.72 1pp2R1 CYS 51 H -0.21 0.45 -0.23 -0.55 8.50 7.96 1pp2R1 CYS 51 HA -0.09 0.02 0.46 -0.75 4.58 4.21 1pp2R1 CYS 51 HB2 -0.15 0.12 0.14 -0.04 2.97 3.05 1pp2R1 CYS 51 HB3 -0.27 0.13 0.24 -0.04 2.97 3.03 1pp2R1 TYR 52 H -0.12 0.55 0.04 -0.55 8.29 8.20 1pp2R1 TYR 52 HA -0.14 -0.04 0.50 -0.75 4.56 4.12 1pp2R1 TYR 52 HB2 -0.23 0.16 0.12 -0.04 3.06 3.07 1pp2R1 TYR 52 HB3 -0.14 -0.01 -0.02 -0.04 2.98 2.76 1pp2R1 TYR 52 HD2 -0.19 -0.01 -0.00 -0.04 7.15 6.90 1pp2R1 TYR 52 HE2 -0.08 -0.00 -0.03 -0.04 6.85 6.70 1pp2R1 GLY 53 H -0.02 0.25 -0.58 -0.55 8.43 7.53 1pp2R1 GLY 53 HA2 -0.03 0.03 0.55 -0.51 4.01 4.05 1pp2R1 GLY 53 HA3 -0.04 0.04 0.28 -0.51 4.01 3.78 1pp2R1 LYS 54 H -0.04 0.42 -0.30 -0.55 8.42 7.95 1pp2R1 LYS 54 HA -0.03 0.09 0.64 -0.75 4.32 4.27 1pp2R1 LYS 54 HB2 -0.03 -0.02 -0.07 -0.04 1.87 1.70 1pp2R1 LYS 54 HB3 -0.03 -0.09 0.18 -0.04 1.79 1.80 1pp2R1 LYS 54 HG2 -0.04 0.11 0.13 -0.04 1.46 1.61 1pp2R1 LYS 54 HG3 -0.03 -0.09 0.04 -0.04 1.46 1.33 1pp2R1 LYS 54 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 1pp2R1 LYS 54 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 1pp2R1 LYS 54 HE2 -0.06 0.10 -0.08 -0.04 2.99 2.90 1pp2R1 LYS 54 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 1pp2R1 ALA 55 H -0.04 0.33 -0.42 -0.55 8.40 7.73 1pp2R1 ALA 55 HA -0.04 0.08 0.83 -0.75 4.34 4.47 1pp2R1 ALA 55 HB3 -0.07 -0.03 0.10 -0.04 1.41 1.37 1pp2R1 THR 56 H -0.03 0.18 0.07 -0.55 8.28 7.95 1pp2R1 THR 56 HA -0.04 0.21 0.69 -0.75 4.39 4.50 1pp2R1 THR 56 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1pp2R1 THR 56 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.15 1pp2R1 ASP 59 H -0.03 0.02 -0.10 -0.55 8.40 7.74 1pp2R1 ASP 59 HA -0.03 0.30 1.01 -0.75 4.63 5.16 1pp2R1 ASP 59 HB2 -0.02 -0.08 0.04 -0.04 2.71 2.60 1pp2R1 ASP 59 HB3 -0.02 0.01 0.19 -0.04 2.70 2.84 1pp2R1 CYS 61 H -0.05 0.41 -0.15 -0.55 8.50 8.16 1pp2R1 CYS 61 HA -0.03 0.11 0.43 -0.75 4.58 4.34 1pp2R1 CYS 61 HB2 -0.03 -0.05 0.05 -0.04 2.97 2.90 1pp2R1 CYS 61 HB3 -0.02 0.05 -0.23 -0.04 2.97 2.72 1pp2R1 ASN 67 H -0.05 0.13 0.08 -0.55 8.53 8.15 1pp2R1 ASN 67 HA -0.09 0.34 0.92 -0.75 4.76 5.18 1pp2R1 ASN 67 HB2 -0.05 0.12 -0.03 -0.04 2.88 2.88 1pp2R1 ASN 67 HB3 -0.04 -0.05 0.17 -0.04 2.79 2.82 1pp2R1 ASN 67 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 1pp2R1 ASN 67 HD22 -0.03 0.03 -0.00 -0.04 7.74 7.70 1pp2R1 PRO 68 HA -0.29 0.09 0.34 -0.51 4.44 4.07 1pp2R1 PRO 68 HB2 -0.67 0.02 0.11 -0.04 2.28 1.70 1pp2R1 PRO 68 HB3 -1.60 0.04 0.11 -0.04 2.02 0.53 1pp2R1 PRO 68 HG2 -0.34 0.17 0.14 -0.04 2.03 1.96 1pp2R1 PRO 68 HG3 -0.35 0.04 0.12 -0.04 2.03 1.80 1pp2R1 PRO 68 HD2 -0.17 0.07 0.26 -0.04 3.68 3.81 1pp2R1 PRO 68 HD3 -0.15 0.56 0.35 -0.04 3.65 4.37 1pp2R1 LYS 69 H -0.12 0.08 -0.19 -0.55 8.42 7.64 1pp2R1 LYS 69 HA 0.04 0.05 0.45 -0.75 4.32 4.11 1pp2R1 LYS 69 HB2 -0.02 0.04 0.09 -0.04 1.87 1.94 1pp2R1 LYS 69 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 1pp2R1 LYS 69 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.44 1pp2R1 LYS 69 HG3 0.08 -0.07 0.10 -0.04 1.46 1.53 1pp2R1 LYS 69 HD2 0.11 0.05 0.01 -0.04 1.69 1.81 1pp2R1 LYS 69 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1pp2R1 LYS 69 HE2 0.06 -0.04 0.01 -0.04 2.99 2.97 1pp2R1 LYS 69 HE3 0.11 -0.02 0.02 -0.04 2.99 3.06 1pp2R1 THR 70 H -0.05 0.11 -0.16 -0.55 8.28 7.64 1pp2R1 THR 70 HA -0.01 0.21 1.11 -0.75 4.39 4.94 1pp2R1 THR 70 HB -0.01 0.01 0.08 -0.04 4.32 4.35 1pp2R1 THR 70 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1pp2R1 VAL 71 H -0.04 0.64 0.14 -0.55 8.24 8.43 1pp2R1 VAL 71 HA -0.02 -0.07 0.52 -0.75 4.13 3.80 1pp2R1 VAL 71 HB -0.03 -0.07 0.10 -0.04 2.12 2.08 1pp2R1 VAL 71 HG13 0.03 0.04 -0.17 -0.04 0.97 0.83 1pp2R1 VAL 71 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.80 1pp2R1 SER 72 H -0.03 0.06 0.24 -0.55 8.46 8.19 1pp2R1 SER 72 HA -0.22 0.12 0.69 -0.75 4.49 4.33 1pp2R1 SER 72 HB2 -0.04 0.05 0.19 -0.04 3.95 4.11 1pp2R1 SER 72 HB3 -0.03 -0.09 0.21 -0.04 3.93 3.98 1pp2R1 TYR 73 H -0.59 0.22 0.15 -0.55 8.29 7.53 1pp2R1 TYR 73 HA 0.02 0.01 0.94 -0.75 4.56 4.76 1pp2R1 TYR 73 HB2 0.05 0.20 0.25 -0.04 3.06 3.52 1pp2R1 TYR 73 HB3 0.03 0.04 -0.07 -0.04 2.98 2.94 1pp2R1 TYR 73 HD2 0.11 0.02 -0.29 -0.04 7.15 6.95 1pp2R1 TYR 73 HE2 0.18 0.02 -0.16 -0.04 6.85 6.85 1pp2R1 THR 74 H 0.21 0.34 -0.08 -0.55 8.28 8.20 1pp2R1 THR 74 HA -0.04 0.22 0.92 -0.75 4.39 4.74 1pp2R1 THR 74 HB -0.07 0.07 0.05 -0.04 4.32 4.33 1pp2R1 THR 74 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.98 1pp2R1 TYR 75 H -0.44 0.30 0.20 -0.55 8.29 7.80 1pp2R1 TYR 75 HA 0.04 0.35 0.92 -0.75 4.56 5.12 1pp2R1 TYR 75 HB2 0.06 -0.00 -0.05 -0.04 3.06 3.03 1pp2R1 TYR 75 HB3 0.13 0.02 -0.24 -0.04 2.98 2.85 1pp2R1 TYR 75 HD2 0.22 0.01 -0.33 -0.04 7.15 7.01 1pp2R1 TYR 75 HE2 0.07 -0.00 -0.07 -0.04 6.85 6.81 1pp2R1 SER 76 H 0.17 0.48 0.34 -0.55 8.46 8.90 1pp2R1 SER 76 HA 0.07 0.13 0.86 -0.75 4.49 4.80 1pp2R1 SER 76 HB2 0.04 -0.05 -0.09 -0.04 3.95 3.81 1pp2R1 SER 76 HB3 0.03 0.04 0.02 -0.04 3.93 3.97 1pp2R1 GLU 77 H 0.07 0.20 0.17 -0.55 8.60 8.49 1pp2R1 GLU 77 HA 0.06 0.25 0.90 -0.75 4.29 4.74 1pp2R1 GLU 77 HB2 0.08 0.02 0.08 -0.04 2.09 2.23 1pp2R1 GLU 77 HB3 0.05 -0.01 0.20 -0.04 1.99 2.18 1pp2R1 GLU 77 HG2 0.04 0.04 0.01 -0.04 2.34 2.38 1pp2R1 GLU 77 HG3 0.03 -0.12 -0.04 -0.04 2.34 2.16 1pp2R1 GLU 78 H 0.03 0.91 0.15 -0.55 8.60 9.14 1pp2R1 GLU 78 HA 0.02 0.19 0.80 -0.75 4.29 4.54 1pp2R1 GLU 78 HB2 0.02 -0.02 -0.06 -0.04 2.09 1.99 1pp2R1 GLU 78 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 1pp2R1 GLU 78 HG2 0.02 0.02 -0.17 -0.04 2.34 2.17 1pp2R1 GLU 78 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.23 1pp2R1 ASN 79 H 0.01 0.12 -0.06 -0.55 8.53 8.06 1pp2R1 ASN 79 HA 0.01 0.02 0.35 -0.75 4.76 4.38 1pp2R1 ASN 79 HB2 0.01 0.42 -0.68 -0.04 2.88 2.59 1pp2R1 ASN 79 HB3 0.00 0.01 0.28 -0.04 2.79 3.04 1pp2R1 ASN 79 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1pp2R1 ASN 79 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1pp2R1 GLY 80 H 0.01 0.09 0.01 -0.55 8.43 7.99 1pp2R1 GLY 80 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 1pp2R1 GLY 80 HA3 -0.00 0.19 0.68 -0.51 4.01 4.37 1pp2R1 GLU 81 H 0.01 0.08 -0.66 -0.55 8.60 7.48 1pp2R1 GLU 81 HA -0.00 0.24 0.88 -0.75 4.29 4.65 1pp2R1 GLU 81 HB2 0.00 0.09 -0.15 -0.04 2.09 1.98 1pp2R1 GLU 81 HB3 0.01 -0.06 -0.21 -0.04 1.99 1.69 1pp2R1 GLU 81 HG2 0.00 0.03 -0.29 -0.04 2.34 2.04 1pp2R1 GLU 81 HG3 -0.00 0.02 0.01 -0.04 2.34 2.32 1pp2R1 ILE 82 H 0.00 0.28 0.15 -0.55 8.25 8.14 1pp2R1 ILE 82 HA 0.06 0.31 0.76 -0.75 4.18 4.55 1pp2R1 ILE 82 HB -0.01 -0.00 0.15 -0.04 1.89 1.99 1pp2R1 ILE 82 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.32 1pp2R1 ILE 82 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.05 1pp2R1 ILE 82 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 1pp2R1 ILE 82 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 1pp2R1 ILE 83 H 0.06 0.73 0.30 -0.55 8.25 8.79 1pp2R1 ILE 83 HA 0.01 0.14 0.81 -0.75 4.18 4.40 1pp2R1 ILE 83 HB 0.03 -0.07 0.05 -0.04 1.89 1.86 1pp2R1 ILE 83 HG12 0.02 -0.04 -0.27 -0.04 1.49 1.16 1pp2R1 ILE 83 HG13 0.01 0.01 -0.10 -0.04 1.21 1.10 1pp2R1 ILE 83 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 1pp2R1 ILE 83 HD13 0.01 0.04 -0.14 -0.04 0.88 0.74 1pp2R1 CYS 84 H 0.00 0.15 0.14 -0.55 8.50 8.24 1pp2R1 CYS 84 HA 0.03 0.13 0.66 -0.75 4.58 4.65 1pp2R1 CYS 84 HB2 -0.04 -0.03 0.05 -0.04 2.97 2.90 1pp2R1 CYS 84 HB3 -0.08 0.05 -0.06 -0.04 2.97 2.84 1pp2R1 GLY 85 H 0.02 0.54 0.41 -0.55 8.43 8.85 1pp2R1 GLY 85 HA2 0.01 0.11 0.52 -0.51 4.01 4.15 1pp2R1 GLY 85 HA3 0.03 0.04 0.18 -0.51 4.01 3.75 1pp2R1 GLY 86 H 0.03 0.30 0.18 -0.55 8.43 8.39 1pp2R1 GLY 86 HA2 0.07 0.04 0.39 -0.51 4.01 4.01 1pp2R1 GLY 86 HA3 0.06 0.03 0.44 -0.51 4.01 4.04 1pp2R1 ASP 88 H 0.04 0.24 0.21 -0.55 8.40 8.35 1pp2R1 ASP 88 HA 0.01 0.12 0.34 -0.75 4.63 4.35 1pp2R1 ASP 88 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 1pp2R1 ASP 88 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 1pp2R1 ASP 89 H 0.02 0.06 -0.13 -0.55 8.40 7.81 1pp2R1 ASP 89 HA 0.00 0.25 0.47 -0.75 4.63 4.59 1pp2R1 ASP 89 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 1pp2R1 ASP 89 HB3 0.00 0.23 -0.11 -0.04 2.70 2.78 1pp2R1 PRO 90 HA -0.01 0.08 0.33 -0.51 4.44 4.34 1pp2R1 PRO 90 HB2 -0.01 0.05 -0.05 -0.04 2.28 2.24 1pp2R1 PRO 90 HB3 -0.01 0.09 0.06 -0.04 2.02 2.12 1pp2R1 PRO 90 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 1pp2R1 PRO 90 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1pp2R1 PRO 90 HD2 -0.00 0.14 0.23 -0.04 3.68 4.01 1pp2R1 PRO 90 HD3 -0.00 0.22 0.17 -0.04 3.65 3.99 1pp2R1 CYS 91 H -0.01 0.18 -0.11 -0.55 8.50 8.02 1pp2R1 CYS 91 HA -0.02 0.12 0.69 -0.75 4.58 4.62 1pp2R1 CYS 91 HB2 -0.02 0.03 0.02 -0.04 2.97 2.95 1pp2R1 CYS 91 HB3 -0.01 0.03 -0.04 -0.04 2.97 2.91 1pp2R1 GLY 92 H 0.02 0.12 -0.30 -0.55 8.43 7.71 1pp2R1 GLY 92 HA2 0.09 0.08 0.22 -0.51 4.01 3.89 1pp2R1 GLY 92 HA3 0.08 -0.01 0.26 -0.51 4.01 3.84 1pp2R1 THR 93 H 0.01 0.28 -0.22 -0.55 8.28 7.80 1pp2R1 THR 93 HA -0.05 0.18 0.37 -0.75 4.39 4.13 1pp2R1 THR 93 HB -0.02 0.05 -0.09 -0.04 4.32 4.23 1pp2R1 THR 93 HG23 -0.03 -0.00 -0.24 -0.04 1.22 0.91 1pp2R1 GLN 94 H -0.02 0.44 -0.13 -0.55 8.47 8.21 1pp2R1 GLN 94 HA -0.04 0.03 0.46 -0.75 4.36 4.06 1pp2R1 GLN 94 HB2 -0.02 0.17 0.19 -0.04 2.15 2.44 1pp2R1 GLN 94 HB3 -0.03 0.09 0.17 -0.04 2.02 2.22 1pp2R1 GLN 94 HG2 -0.03 0.02 -0.22 -0.04 2.40 2.13 1pp2R1 GLN 94 HG3 -0.03 -0.02 -0.01 -0.04 2.39 2.30 1pp2R1 GLN 94 HE21 -0.03 0.13 -0.12 -0.04 6.97 6.91 1pp2R1 GLN 94 HE22 -0.03 0.02 -0.13 -0.04 7.69 7.51 1pp2R1 ILE 95 H -0.02 0.47 -0.17 -0.55 8.25 7.98 1pp2R1 ILE 95 HA 0.04 -0.00 0.42 -0.75 4.18 3.89 1pp2R1 ILE 95 HB 0.07 0.12 0.08 -0.04 1.89 2.12 1pp2R1 ILE 95 HG12 -0.06 0.02 -0.07 -0.04 1.49 1.33 1pp2R1 ILE 95 HG13 -0.25 -0.04 0.03 -0.04 1.21 0.90 1pp2R1 ILE 95 HG23 0.18 0.04 -0.08 -0.04 0.93 1.02 1pp2R1 ILE 95 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.70 1pp2R1 CYS 96 H -0.30 0.39 -0.17 -0.55 8.50 7.87 1pp2R1 CYS 96 HA -1.04 0.01 0.33 -0.75 4.58 3.12 1pp2R1 CYS 96 HB2 -1.23 0.05 0.18 -0.04 2.97 1.93 1pp2R1 CYS 96 HB3 -0.35 0.16 0.20 -0.04 2.97 2.94 1pp2R1 GLU 97 H -0.15 0.49 -0.33 -0.55 8.60 8.07 1pp2R1 GLU 97 HA -0.09 -0.02 0.44 -0.75 4.29 3.86 1pp2R1 GLU 97 HB2 -0.06 0.27 0.16 -0.04 2.09 2.42 1pp2R1 GLU 97 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 1pp2R1 GLU 97 HG2 -0.09 0.14 0.09 -0.04 2.34 2.44 1pp2R1 GLU 97 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.23 1pp2R1 CYS 98 H -0.05 0.40 -0.09 -0.55 8.50 8.21 1pp2R1 CYS 98 HA -0.08 0.01 0.48 -0.75 4.58 4.23 1pp2R1 CYS 98 HB2 0.08 0.20 0.20 -0.04 2.97 3.41 1pp2R1 CYS 98 HB3 -0.29 -0.01 0.03 -0.04 2.97 2.65 1pp2R1 ASP 99 H -0.04 0.49 -0.18 -0.55 8.40 8.12 1pp2R1 ASP 99 HA -0.32 0.01 0.41 -0.75 4.63 3.98 1pp2R1 ASP 99 HB2 0.02 0.22 0.08 -0.04 2.71 2.98 1pp2R1 ASP 99 HB3 0.17 -0.08 -0.02 -0.04 2.70 2.72 1pp2R1 LYS 100 H -0.06 0.53 -0.10 -0.55 8.42 8.23 1pp2R1 LYS 100 HA -0.03 0.03 0.56 -0.75 4.32 4.12 1pp2R1 LYS 100 HB2 -0.07 0.04 0.06 -0.04 1.87 1.87 1pp2R1 LYS 100 HB3 -0.07 0.04 0.19 -0.04 1.79 1.91 1pp2R1 LYS 100 HG2 -0.05 -0.02 -0.26 -0.04 1.46 1.10 1pp2R1 LYS 100 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1pp2R1 LYS 100 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.53 1pp2R1 LYS 100 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.58 1pp2R1 LYS 100 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1pp2R1 LYS 100 HE3 -0.02 -0.03 0.08 -0.04 2.99 2.98 1pp2R1 ALA 101 H -0.07 0.55 -0.08 -0.55 8.40 8.26 1pp2R1 ALA 101 HA -0.07 0.01 0.47 -0.75 4.34 4.00 1pp2R1 ALA 101 HB3 -0.07 0.05 0.16 -0.04 1.41 1.51 1pp2R1 ALA 102 H -0.12 0.48 -0.09 -0.55 8.40 8.11 1pp2R1 ALA 102 HA -0.32 0.05 0.39 -0.75 4.34 3.70 1pp2R1 ALA 102 HB3 -0.40 0.03 0.02 -0.04 1.41 1.01 1pp2R1 ALA 103 H -0.12 0.44 -0.28 -0.55 8.40 7.90 1pp2R1 ALA 103 HA -0.14 -0.00 0.44 -0.75 4.34 3.89 1pp2R1 ALA 103 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 1pp2R1 ILE 104 H -0.11 0.41 -0.31 -0.55 8.25 7.69 1pp2R1 ILE 104 HA -0.05 0.08 0.36 -0.75 4.18 3.81 1pp2R1 ILE 104 HB -0.07 0.10 0.20 -0.04 1.89 2.08 1pp2R1 ILE 104 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.43 1pp2R1 ILE 104 HG13 -0.05 0.21 0.07 -0.04 1.21 1.40 1pp2R1 ILE 104 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.82 1pp2R1 ILE 104 HD13 -0.03 -0.03 -0.01 -0.04 0.88 0.77 1pp2R1 CYS 105 H -0.15 0.66 -0.01 -0.55 8.50 8.45 1pp2R1 CYS 105 HA -0.04 -0.02 0.28 -0.75 4.58 4.05 1pp2R1 CYS 105 HB2 -0.09 0.03 0.11 -0.04 2.97 2.98 1pp2R1 CYS 105 HB3 -0.22 0.08 0.17 -0.04 2.97 2.97 1pp2R1 PHE 106 H -0.30 0.49 -0.43 -0.55 8.34 7.55 1pp2R1 PHE 106 HA -0.12 -0.07 0.22 -0.75 4.62 3.90 1pp2R1 PHE 106 HB2 -0.34 0.09 0.12 -0.04 3.15 2.98 1pp2R1 PHE 106 HB3 -0.55 -0.07 -0.09 -0.04 3.06 2.32 1pp2R1 PHE 106 HD2 -0.36 -0.06 -0.05 -0.04 7.28 6.76 1pp2R1 PHE 106 HE2 -0.21 -0.03 -0.08 -0.04 7.38 7.02 1pp2R1 PHE 106 HZ -0.02 0.04 -0.07 -0.04 7.32 7.23 1pp2R1 ARG 107 H 0.02 0.73 -0.05 -0.55 8.46 8.61 1pp2R1 ARG 107 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 1pp2R1 ARG 107 HB2 -0.02 0.06 0.09 -0.04 1.90 1.98 1pp2R1 ARG 107 HB3 -0.02 0.11 0.15 -0.04 1.80 2.00 1pp2R1 ARG 107 HG2 -0.03 -0.09 -0.15 -0.04 1.67 1.36 1pp2R1 ARG 107 HG3 -0.03 0.10 0.18 -0.04 1.67 1.88 1pp2R1 ARG 107 HD2 -0.03 -0.05 0.04 -0.04 3.22 3.13 1pp2R1 ARG 107 HD3 -0.03 0.09 0.04 -0.04 3.22 3.28 1pp2R1 ASP 108 H 0.01 0.50 -0.36 -0.55 8.40 8.00 1pp2R1 ASP 108 HA 0.00 0.11 0.66 -0.75 4.63 4.65 1pp2R1 ASP 108 HB2 0.00 0.07 -0.00 -0.04 2.71 2.74 1pp2R1 ASP 108 HB3 0.01 -0.09 0.22 -0.04 2.70 2.80 1pp2R1 ASN 109 H 0.06 0.46 -0.11 -0.55 8.53 8.40 1pp2R1 ASN 109 HA 0.06 0.01 0.57 -0.75 4.76 4.65 1pp2R1 ASN 109 HB2 0.12 0.17 -0.01 -0.04 2.88 3.12 1pp2R1 ASN 109 HB3 0.11 -0.24 0.14 -0.04 2.79 2.76 1pp2R1 ASN 109 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.87 1pp2R1 ASN 109 HD22 0.05 0.38 -0.08 -0.04 7.74 8.05 1pp2R1 ILE 110 H 0.03 0.29 0.03 -0.55 8.25 8.05 1pp2R1 ILE 110 HA 0.05 0.05 0.40 -0.75 4.18 3.92 1pp2R1 ILE 110 HB -0.04 0.08 0.13 -0.04 1.89 2.01 1pp2R1 ILE 110 HG12 -0.09 -0.12 0.03 -0.04 1.49 1.27 1pp2R1 ILE 110 HG13 -0.03 0.35 0.20 -0.04 1.21 1.68 1pp2R1 ILE 110 HG23 -0.15 -0.02 -0.18 -0.04 0.93 0.54 1pp2R1 ILE 110 HD13 -0.19 -0.02 0.04 -0.04 0.88 0.67 1pp2R1 PRO 111 HA 0.03 0.10 0.49 -0.51 4.44 4.54 1pp2R1 PRO 111 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 1pp2R1 PRO 111 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1pp2R1 PRO 111 HG2 0.01 0.08 0.01 -0.04 2.03 2.09 1pp2R1 PRO 111 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 1pp2R1 PRO 111 HD2 0.04 0.02 -0.21 -0.04 3.68 3.48 1pp2R1 PRO 111 HD3 0.01 0.14 0.08 -0.04 3.65 3.84 1pp2R1 SER 112 H 0.08 0.19 -0.36 -0.55 8.46 7.83 1pp2R1 SER 112 HA 0.09 0.23 0.69 -0.75 4.49 4.75 1pp2R1 SER 112 HB2 0.10 -0.09 0.23 -0.04 3.95 4.15 1pp2R1 SER 112 HB3 0.07 0.00 0.07 -0.04 3.93 4.03 1pp2R1 TYR 113 H 0.20 0.45 -0.53 -0.55 8.29 7.86 1pp2R1 TYR 113 HA 0.19 -0.13 0.36 -0.75 4.56 4.23 1pp2R1 TYR 113 HB2 0.02 0.02 0.10 -0.04 3.06 3.16 1pp2R1 TYR 113 HB3 0.02 0.14 0.16 -0.04 2.98 3.26 1pp2R1 TYR 113 HD2 0.00 -0.02 -0.22 -0.04 7.15 6.88 1pp2R1 TYR 113 HE2 -0.34 0.03 -0.10 -0.04 6.85 6.39 1pp2R1 ASP 114 H 0.04 0.10 0.21 -0.55 8.40 8.20 1pp2R1 ASP 114 HA 0.06 0.06 0.76 -0.75 4.63 4.76 1pp2R1 ASP 114 HB2 0.06 0.20 -0.07 -0.04 2.71 2.85 1pp2R1 ASP 114 HB3 0.08 -0.04 0.20 -0.04 2.70 2.89 1pp2R1 ASN 115 H 0.08 0.30 0.19 -0.55 8.53 8.55 1pp2R1 ASN 115 HA 0.15 0.10 0.54 -0.75 4.76 4.80 1pp2R1 ASN 115 HB2 0.09 0.01 0.19 -0.04 2.88 3.13 1pp2R1 ASN 115 HB3 0.06 0.05 0.07 -0.04 2.79 2.93 1pp2R1 ASN 115 HD21 0.08 0.03 0.02 -0.04 7.03 7.12 1pp2R1 ASN 115 HD22 0.15 0.01 0.06 -0.04 7.74 7.91 1pp2R1 LYS 116 H -0.18 0.03 -0.43 -0.55 8.42 7.29 1pp2R1 LYS 116 HA -0.10 0.13 0.51 -0.75 4.32 4.11 1pp2R1 LYS 116 HB2 -0.17 0.03 0.07 -0.04 1.87 1.77 1pp2R1 LYS 116 HB3 -0.32 -0.08 0.05 -0.04 1.79 1.40 1pp2R1 LYS 116 HG2 -1.12 -0.01 -0.16 -0.04 1.46 0.12 1pp2R1 LYS 116 HG3 -0.31 0.03 0.00 -0.04 1.46 1.15 1pp2R1 LYS 116 HD2 -0.21 0.02 -0.01 -0.04 1.69 1.44 1pp2R1 LYS 116 HD3 -0.16 0.00 0.01 -0.04 1.68 1.48 1pp2R1 LYS 116 HE2 -0.10 0.01 0.00 -0.04 2.99 2.85 1pp2R1 LYS 116 HE3 -0.20 -0.02 -0.00 -0.04 2.99 2.72 1pp2R1 TYR 117 H -0.30 0.56 -0.17 -0.55 8.29 7.83 1pp2R1 TYR 117 HA -0.51 0.24 0.71 -0.75 4.56 4.25 1pp2R1 TYR 117 HB2 -1.00 0.05 0.14 -0.04 3.06 2.21 1pp2R1 TYR 117 HB3 -0.81 -0.15 0.21 -0.04 2.98 2.19 1pp2R1 TYR 117 HD2 -0.94 0.04 -0.01 -0.04 7.15 6.19 1pp2R1 TYR 117 HE2 -0.21 0.04 -0.02 -0.04 6.85 6.62 1pp2R1 TRP 118 H 0.08 0.34 -0.61 -0.55 7.97 7.24 1pp2R1 TRP 118 HA 0.01 0.07 0.52 -0.75 4.62 4.46 1pp2R1 TRP 118 HB2 0.07 -0.09 0.09 -0.04 3.23 3.26 1pp2R1 TRP 118 HB3 -0.01 0.18 0.21 -0.04 3.23 3.57 1pp2R1 TRP 118 HD1 -0.04 -0.01 -0.06 -0.04 7.22 7.07 1pp2R1 TRP 118 HE1 -0.06 -0.03 -0.06 -0.04 10.20 10.01 1pp2R1 TRP 118 HE3 0.36 -0.04 -0.17 -0.04 7.59 7.70 1pp2R1 TRP 118 HZ2 -0.06 0.03 -0.08 -0.04 7.44 7.28 1pp2R1 TRP 118 HZ3 0.13 -0.06 -0.64 -0.04 7.13 6.53 1pp2R1 TRP 118 HH2 0.01 -0.11 -0.40 -0.04 7.19 6.64 1pp2R1 LEU 119 H -0.54 0.60 0.35 -0.55 8.37 8.23 1pp2R1 LEU 119 HA -0.32 -0.01 0.24 -0.75 4.35 3.51 1pp2R1 LEU 119 HB2 -0.77 -0.14 -0.77 -0.04 1.64 -0.07 1pp2R1 LEU 119 HB3 -0.16 0.13 0.14 -0.04 1.64 1.70 1pp2R1 LEU 119 HG -0.17 -0.02 0.03 -0.04 1.64 1.44 1pp2R1 LEU 119 HD13 -0.45 -0.01 -0.00 -0.04 0.93 0.43 1pp2R1 LEU 119 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1pp2R1 PHE 120 H 0.02 0.12 -0.08 -0.55 8.34 7.84 1pp2R1 PHE 120 HA -0.06 0.14 0.12 -0.75 4.62 4.06 1pp2R1 PHE 120 HB2 -0.06 0.04 -0.05 -0.04 3.15 3.04 1pp2R1 PHE 120 HB3 -0.06 0.04 -0.11 -0.04 3.06 2.89 1pp2R1 PHE 120 HD2 -0.00 0.03 -0.17 -0.04 7.28 7.09 1pp2R1 PHE 120 HE2 0.04 0.04 -0.04 -0.04 7.38 7.37 1pp2R1 PHE 120 HZ 0.11 -0.01 -0.01 -0.04 7.32 7.37 1pp2R1 PRO 121 HA -0.18 0.11 0.21 -0.51 4.44 4.06 1pp2R1 PRO 121 HB2 -0.35 -0.04 0.12 -0.04 2.28 1.96 1pp2R1 PRO 121 HB3 -0.19 -0.02 0.07 -0.04 2.02 1.83 1pp2R1 PRO 121 HG2 -0.16 0.01 0.09 -0.04 2.03 1.93 1pp2R1 PRO 121 HG3 -0.13 0.07 0.12 -0.04 2.03 2.04 1pp2R1 PRO 121 HD2 -0.28 0.05 0.16 -0.04 3.68 3.57 1pp2R1 PRO 121 HD3 -0.07 0.50 0.41 -0.04 3.65 4.45 1pp2R1 PRO 122 HA -0.14 0.16 0.39 -0.51 4.44 4.34 1pp2R1 PRO 122 HB2 -0.19 -0.00 -0.25 -0.04 2.28 1.80 1pp2R1 PRO 122 HB3 -0.21 0.08 -0.03 -0.04 2.02 1.82 1pp2R1 PRO 122 HG2 -0.18 0.03 0.02 -0.04 2.03 1.85 1pp2R1 PRO 122 HG3 -0.18 0.07 0.05 -0.04 2.03 1.93 1pp2R1 PRO 122 HD2 -0.16 0.07 0.13 -0.04 3.68 3.68 1pp2R1 PRO 122 HD3 -0.14 0.25 0.02 -0.04 3.65 3.74 1pp2R1 LYS 124 H -0.19 0.10 -0.60 -0.55 8.42 7.18 1pp2R1 LYS 124 HA -0.13 0.11 0.49 -0.75 4.32 4.04 1pp2R1 LYS 124 HB2 -0.11 0.03 0.11 -0.04 1.87 1.85 1pp2R1 LYS 124 HB3 -0.14 -0.02 0.04 -0.04 1.79 1.62 1pp2R1 LYS 124 HG2 -0.11 0.02 -0.03 -0.04 1.46 1.30 1pp2R1 LYS 124 HG3 -0.10 0.00 0.01 -0.04 1.46 1.34 1pp2R1 LYS 124 HD2 -0.11 0.00 -0.01 -0.04 1.69 1.53 1pp2R1 LYS 124 HD3 -0.16 -0.01 -0.05 -0.04 1.68 1.43 1pp2R1 LYS 124 HE2 -0.09 0.00 -0.02 -0.04 2.99 2.84 1pp2R1 LYS 124 HE3 -0.13 0.03 -0.09 -0.04 2.99 2.76 1pp2R1 ASP 125 H -0.23 0.40 -0.53 -0.55 8.40 7.50 1pp2R1 ASP 125 HA -0.10 0.05 0.51 -0.75 4.63 4.33 1pp2R1 ASP 125 HB2 -0.64 0.40 0.03 -0.04 2.71 2.46 1pp2R1 ASP 125 HB3 -0.35 -0.03 0.09 -0.04 2.70 2.37 1pp2R1 CYS 126 H -0.09 0.30 -0.30 -0.55 8.50 7.86 1pp2R1 CYS 126 HA 0.05 0.05 0.71 -0.75 4.58 4.63 1pp2R1 CYS 126 HB2 -0.04 0.13 0.08 -0.04 2.97 3.10 1pp2R1 CYS 126 HB3 0.02 0.17 -0.03 -0.04 2.97 3.09 1pp2R1 ARG 127 H -0.03 0.09 -0.12 -0.55 8.46 7.85 1pp2R1 ARG 127 HA -0.03 0.09 0.28 -0.75 4.34 3.93 1pp2R1 ARG 127 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.82 1pp2R1 ARG 127 HB3 -0.00 -0.00 0.00 -0.04 1.80 1.75 1pp2R1 ARG 127 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.58 1pp2R1 ARG 127 HG3 -0.07 0.00 0.02 -0.04 1.67 1.58 1pp2R1 ARG 127 HD2 -0.07 0.05 -0.08 -0.04 3.22 3.08 1pp2R1 ARG 127 HD3 -0.04 -0.06 0.03 -0.04 3.22 3.11 1pp2R1 GLU 128 H 0.04 -0.07 -0.41 -0.55 8.60 7.62 1pp2R1 GLU 128 HA 0.05 -0.05 0.28 -0.75 4.29 3.81 1pp2R1 GLU 128 HB2 0.07 -0.04 -0.05 -0.04 2.09 2.03 1pp2R1 GLU 128 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 1pp2R1 GLU 128 HG2 0.04 0.04 -0.03 -0.04 2.34 2.35 1pp2R1 GLU 128 HG3 0.04 -0.19 -0.13 -0.04 2.34 2.02 1pp2R1 GLU 129 H 0.06 0.01 0.16 -0.55 8.60 8.29 1pp2R1 GLU 129 HA 0.09 0.17 0.75 -0.75 4.29 4.54 1pp2R1 GLU 129 HB2 0.05 -0.07 0.16 -0.04 2.09 2.19 1pp2R1 GLU 129 HB3 0.05 -0.08 0.08 -0.04 1.99 2.00 1pp2R1 GLU 129 HG2 0.05 -0.04 -0.04 -0.04 2.34 2.26 1pp2R1 GLU 129 HG3 0.06 0.18 0.03 -0.04 2.34 2.57 1pp2R1 PRO 130 HA 0.15 0.17 0.43 -0.51 4.44 4.68 1pp2R1 PRO 130 HB2 0.23 0.07 -0.08 -0.04 2.28 2.46 1pp2R1 PRO 130 HB3 0.32 0.01 -0.12 -0.04 2.02 2.19 1pp2R1 PRO 130 HG2 0.07 -0.07 0.03 -0.04 2.03 2.02 1pp2R1 PRO 130 HG3 0.03 0.43 0.00 -0.04 2.03 2.45 1pp2R1 PRO 130 HD2 0.06 0.00 0.24 -0.04 3.68 3.94 1pp2R1 PRO 130 HD3 0.07 0.25 0.36 -0.04 3.65 4.29 1pp2R1 GLU 131 H 0.11 0.14 0.14 -0.55 8.60 8.44 1pp2R1 GLU 131 HA 0.05 0.07 0.52 -0.75 4.29 4.18 1pp2R1 GLU 131 HB2 -0.07 -0.04 0.11 -0.04 2.09 2.06 1pp2R1 GLU 131 HB3 0.00 0.10 -0.13 -0.04 1.99 1.91 1pp2R1 GLU 131 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 1pp2R1 GLU 131 HG3 -0.05 -0.03 0.00 -0.04 2.34 2.22 1pp2R1 PRO 132 HA 0.08 0.05 0.24 -0.51 4.44 4.30 1pp2R1 PRO 132 HB2 0.04 -0.01 0.01 -0.04 2.28 2.29 1pp2R1 PRO 132 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1pp2R1 PRO 132 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1pp2R1 PRO 132 HG3 0.04 0.06 0.07 -0.04 2.03 2.15 1pp2R1 PRO 132 HD2 0.04 0.09 0.17 -0.04 3.68 3.95 1pp2R1 PRO 132 HD3 0.05 0.17 0.23 -0.04 3.65 4.06 1pp2R1 CYS 133 H 0.02 0.13 0.06 -0.55 8.50 8.17 1pp2R1 CYS 133 HA -0.12 0.13 0.33 -0.75 4.58 4.17 1pp2R1 CYS 133 HB2 -0.07 -0.01 0.10 -0.04 2.97 2.95 1pp2R1 CYS 133 HB3 -0.14 0.01 0.08 -0.04 2.97 2.88