============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 9 1.000 28.828 53.133 40.557 -99.200 -91.000 HIS 11 0.900 22.515 43.559 45.779 -99.200 -91.000 PHE 45 1.000 39.749 52.222 42.180 -99.200 -91.000 PHE 52 1.000 58.791 59.133 54.893 -99.200 -91.000 HIS 54 0.900 54.899 52.448 58.283 -99.200 -91.000 HIS 60 0.900 43.633 44.661 47.967 -99.200 -91.000 PHE 61 1.000 39.628 51.837 50.150 -99.200 -91.000 HIS 66 0.900 26.628 45.320 41.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnsJ1 LYS 3 HA 0.00 -0.07 0.04 -0.75 4.32 3.53 1pnsJ1 LYS 3 HB2 0.00 -0.00 0.16 -0.04 1.87 1.99 1pnsJ1 LYS 3 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 1pnsJ1 LYS 3 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1pnsJ1 LYS 3 HG3 0.00 -0.12 0.14 -0.04 1.46 1.43 1pnsJ1 LYS 3 HD2 0.00 0.01 0.06 -0.04 1.69 1.73 1pnsJ1 LYS 3 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1pnsJ1 LYS 3 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1pnsJ1 LYS 3 HE3 0.00 -0.03 0.06 -0.04 2.99 2.97 1pnsJ1 ILE 4 H 0.00 0.92 0.19 -0.55 8.25 8.81 1pnsJ1 ILE 4 HA -0.00 0.01 0.86 -0.75 4.18 4.30 1pnsJ1 ILE 4 HB -0.00 0.02 0.19 -0.04 1.89 2.06 1pnsJ1 ILE 4 HG12 -0.00 -0.04 -0.03 -0.04 1.49 1.38 1pnsJ1 ILE 4 HG13 -0.00 0.09 -0.07 -0.04 1.21 1.18 1pnsJ1 ILE 4 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1pnsJ1 ILE 4 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1pnsJ1 ARG 5 H 0.00 0.37 -0.04 -0.55 8.46 8.23 1pnsJ1 ARG 5 HA 0.00 -0.03 0.62 -0.75 4.34 4.17 1pnsJ1 ARG 5 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 1pnsJ1 ARG 5 HB3 0.00 0.24 0.20 -0.04 1.80 2.20 1pnsJ1 ARG 5 HG2 0.00 0.05 -0.38 -0.04 1.67 1.30 1pnsJ1 ARG 5 HG3 0.00 -0.02 -0.07 -0.04 1.67 1.54 1pnsJ1 ARG 5 HD2 0.00 0.05 -0.00 -0.04 3.22 3.22 1pnsJ1 ARG 5 HD3 0.00 0.00 -0.09 -0.04 3.22 3.09 1pnsJ1 ILE 6 H 0.00 0.09 0.29 -0.55 8.25 8.08 1pnsJ1 ILE 6 HA -0.00 0.12 0.94 -0.75 4.18 4.48 1pnsJ1 ILE 6 HB -0.00 0.18 0.05 -0.04 1.89 2.07 1pnsJ1 ILE 6 HG12 -0.00 -0.02 -0.18 -0.04 1.49 1.25 1pnsJ1 ILE 6 HG13 0.00 -0.11 0.21 -0.04 1.21 1.27 1pnsJ1 ILE 6 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1pnsJ1 ILE 6 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 1pnsJ1 LYS 7 H -0.00 0.51 0.32 -0.55 8.42 8.70 1pnsJ1 LYS 7 HA 0.00 0.34 1.10 -0.75 4.32 5.01 1pnsJ1 LYS 7 HB2 0.00 -0.05 -0.08 -0.04 1.87 1.70 1pnsJ1 LYS 7 HB3 0.00 -0.05 0.17 -0.04 1.79 1.86 1pnsJ1 LYS 7 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 1pnsJ1 LYS 7 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 1pnsJ1 LYS 7 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 1pnsJ1 LYS 7 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 1pnsJ1 LYS 7 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.86 1pnsJ1 LYS 7 HE3 0.01 0.03 -0.06 -0.04 2.99 2.94 1pnsJ1 LEU 8 H 0.01 0.59 0.20 -0.55 8.37 8.62 1pnsJ1 LEU 8 HA -0.01 0.16 1.02 -0.75 4.35 4.77 1pnsJ1 LEU 8 HB2 0.00 -0.00 -0.00 -0.04 1.64 1.59 1pnsJ1 LEU 8 HB3 -0.00 -0.04 -0.14 -0.04 1.64 1.42 1pnsJ1 LEU 8 HG -0.01 -0.00 -0.25 -0.04 1.64 1.34 1pnsJ1 LEU 8 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1pnsJ1 LEU 8 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1pnsJ1 ARG 9 H -0.02 0.40 0.29 -0.55 8.46 8.58 1pnsJ1 ARG 9 HA 0.03 0.42 1.13 -0.75 4.34 5.17 1pnsJ1 ARG 9 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 1pnsJ1 ARG 9 HB3 0.01 -0.02 -0.06 -0.04 1.80 1.69 1pnsJ1 ARG 9 HG2 -0.03 0.16 0.19 -0.04 1.67 1.95 1pnsJ1 ARG 9 HG3 -0.08 -0.07 -0.01 -0.04 1.67 1.48 1pnsJ1 ARG 9 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 1pnsJ1 ARG 9 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.09 1pnsJ1 GLY 10 H 0.06 0.53 0.27 -0.55 8.43 8.75 1pnsJ1 GLY 10 HA2 -0.18 0.20 0.72 -0.51 4.01 4.24 1pnsJ1 GLY 10 HA3 -0.05 -0.04 0.29 -0.51 4.01 3.71 1pnsJ1 PHE 11 H -0.03 0.25 0.26 -0.55 8.34 8.27 1pnsJ1 PHE 11 HA 0.12 0.28 0.80 -0.75 4.62 5.07 1pnsJ1 PHE 11 HB2 0.01 -0.05 0.19 -0.04 3.15 3.27 1pnsJ1 PHE 11 HB3 0.04 0.01 0.08 -0.04 3.06 3.14 1pnsJ1 PHE 11 HD2 0.06 0.04 -0.02 -0.04 7.28 7.31 1pnsJ1 PHE 11 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 1pnsJ1 PHE 11 HZ 0.04 0.01 -0.05 -0.04 7.32 7.28 1pnsJ1 ASP 12 H 0.05 0.08 0.10 -0.55 8.40 8.08 1pnsJ1 ASP 12 HA -0.00 0.23 0.77 -0.75 4.63 4.87 1pnsJ1 ASP 12 HB2 0.03 0.14 0.14 -0.04 2.71 2.97 1pnsJ1 ASP 12 HB3 -0.03 -0.13 0.22 -0.04 2.70 2.72 1pnsJ1 HIS 13 H 0.03 0.28 0.13 -0.55 8.41 8.31 1pnsJ1 HIS 13 HA -0.24 0.16 0.36 -0.75 4.63 4.15 1pnsJ1 HIS 13 HB2 -0.02 0.07 0.13 -0.04 3.26 3.39 1pnsJ1 HIS 13 HB3 -0.26 0.08 0.09 -0.04 3.20 3.07 1pnsJ1 HIS 13 HD2 0.02 0.03 0.00 -0.04 6.97 6.98 1pnsJ1 HIS 13 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1pnsJ1 LYS 14 H -0.23 -0.11 -0.72 -0.55 8.42 6.80 1pnsJ1 LYS 14 HA -0.28 0.27 0.89 -0.75 4.32 4.44 1pnsJ1 LYS 14 HB2 -0.18 -0.03 0.01 -0.04 1.87 1.63 1pnsJ1 LYS 14 HB3 -0.17 0.07 -0.01 -0.04 1.79 1.64 1pnsJ1 LYS 14 HG2 -0.63 0.11 -0.14 -0.04 1.46 0.76 1pnsJ1 LYS 14 HG3 -0.67 -0.08 -0.15 -0.04 1.46 0.51 1pnsJ1 LYS 14 HD2 -0.06 0.04 -0.04 -0.04 1.69 1.59 1pnsJ1 LYS 14 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.52 1pnsJ1 LYS 14 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.78 1pnsJ1 LYS 14 HE3 -0.09 0.04 -0.03 -0.04 2.99 2.87 1pnsJ1 THR 15 H -0.11 0.02 -0.03 -0.55 8.28 7.61 1pnsJ1 THR 15 HA -0.05 0.11 0.38 -0.75 4.39 4.07 1pnsJ1 THR 15 HB -0.04 -0.04 0.16 -0.04 4.32 4.36 1pnsJ1 THR 15 HG23 -0.04 0.11 -0.14 -0.04 1.22 1.11 1pnsJ1 LEU 16 H -0.08 -0.01 -0.95 -0.55 8.37 6.79 1pnsJ1 LEU 16 HA -0.03 0.15 0.79 -0.75 4.35 4.51 1pnsJ1 LEU 16 HB2 -0.02 0.01 -0.13 -0.04 1.64 1.46 1pnsJ1 LEU 16 HB3 0.00 0.07 -0.26 -0.04 1.64 1.41 1pnsJ1 LEU 16 HG -0.02 0.05 -0.26 -0.04 1.64 1.36 1pnsJ1 LEU 16 HD13 0.04 -0.00 -0.41 -0.04 0.93 0.52 1pnsJ1 LEU 16 HD23 -0.03 0.02 -0.41 -0.04 0.89 0.43 1pnsJ1 ASP 17 H -0.05 0.17 -0.23 -0.55 8.40 7.74 1pnsJ1 ASP 17 HA -0.01 0.08 0.24 -0.75 4.63 4.19 1pnsJ1 ASP 17 HB2 -0.07 -0.01 0.14 -0.04 2.71 2.73 1pnsJ1 ASP 17 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 1pnsJ1 ALA 18 H -0.05 0.31 -0.63 -0.55 8.40 7.49 1pnsJ1 ALA 18 HA -0.03 0.11 0.48 -0.75 4.34 4.14 1pnsJ1 ALA 18 HB3 -0.04 -0.04 0.01 -0.04 1.41 1.30 1pnsJ1 SER 19 H -0.03 0.09 -0.33 -0.55 8.46 7.65 1pnsJ1 SER 19 HA -0.02 0.01 0.37 -0.75 4.49 4.09 1pnsJ1 SER 19 HB2 -0.03 0.07 0.20 -0.04 3.95 4.15 1pnsJ1 SER 19 HB3 -0.02 -0.05 0.30 -0.04 3.93 4.12 1pnsJ1 ALA 20 H -0.01 0.34 0.00 -0.55 8.40 8.18 1pnsJ1 ALA 20 HA -0.01 -0.03 0.22 -0.75 4.34 3.77 1pnsJ1 ALA 20 HB3 0.00 0.00 -0.12 -0.04 1.41 1.25 1pnsJ1 GLN 21 H -0.01 0.29 -1.01 -0.55 8.47 7.19 1pnsJ1 GLN 21 HA -0.00 0.03 0.57 -0.75 4.36 4.19 1pnsJ1 GLN 21 HB2 -0.01 0.12 0.14 -0.04 2.15 2.36 1pnsJ1 GLN 21 HB3 -0.01 0.15 0.16 -0.04 2.02 2.28 1pnsJ1 GLN 21 HG2 -0.00 -0.06 -0.08 -0.04 2.40 2.21 1pnsJ1 GLN 21 HG3 -0.00 -0.07 0.10 -0.04 2.39 2.38 1pnsJ1 GLN 21 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.90 1pnsJ1 GLN 21 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1pnsJ1 LYS 22 H -0.01 0.68 0.09 -0.55 8.42 8.62 1pnsJ1 LYS 22 HA -0.01 0.02 0.47 -0.75 4.32 4.05 1pnsJ1 LYS 22 HB2 -0.01 0.01 0.17 -0.04 1.87 2.00 1pnsJ1 LYS 22 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1pnsJ1 LYS 22 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 1pnsJ1 LYS 22 HG3 -0.01 0.21 0.06 -0.04 1.46 1.68 1pnsJ1 LYS 22 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.61 1pnsJ1 LYS 22 HD3 -0.01 0.09 0.00 -0.04 1.68 1.72 1pnsJ1 LYS 22 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 1pnsJ1 LYS 22 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 1pnsJ1 ILE 23 H -0.01 0.34 -0.18 -0.55 8.25 7.85 1pnsJ1 ILE 23 HA -0.00 0.01 0.24 -0.75 4.18 3.67 1pnsJ1 ILE 23 HB -0.00 0.14 -0.04 -0.04 1.89 1.95 1pnsJ1 ILE 23 HG12 -0.01 -0.04 -0.11 -0.04 1.49 1.29 1pnsJ1 ILE 23 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.08 1pnsJ1 ILE 23 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1pnsJ1 ILE 23 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1pnsJ1 VAL 24 H -0.00 0.24 -0.84 -0.55 8.24 7.09 1pnsJ1 VAL 24 HA -0.00 0.03 0.47 -0.75 4.13 3.88 1pnsJ1 VAL 24 HB -0.00 0.13 0.14 -0.04 2.12 2.35 1pnsJ1 VAL 24 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1pnsJ1 VAL 24 HG23 0.00 0.08 -0.00 -0.04 0.95 0.99 1pnsJ1 GLU 25 H -0.00 0.47 0.07 -0.55 8.60 8.59 1pnsJ1 GLU 25 HA -0.00 0.05 0.40 -0.75 4.29 3.98 1pnsJ1 GLU 25 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 1pnsJ1 GLU 25 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 1pnsJ1 GLU 25 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 1pnsJ1 GLU 25 HG3 -0.00 0.08 0.11 -0.04 2.34 2.49 1pnsJ1 ALA 26 H -0.00 0.60 -0.21 -0.55 8.40 8.24 1pnsJ1 ALA 26 HA -0.00 0.06 0.35 -0.75 4.34 3.99 1pnsJ1 ALA 26 HB3 -0.00 -0.02 -0.05 -0.04 1.41 1.30 1pnsJ1 ALA 27 H -0.00 0.28 -0.14 -0.55 8.40 7.99 1pnsJ1 ALA 27 HA -0.00 -0.02 0.23 -0.75 4.34 3.80 1pnsJ1 ALA 27 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1pnsJ1 ARG 28 H -0.00 0.28 -1.09 -0.55 8.46 7.10 1pnsJ1 ARG 28 HA -0.00 0.02 0.37 -0.75 4.34 3.98 1pnsJ1 ARG 28 HB2 -0.00 0.17 0.08 -0.04 1.90 2.10 1pnsJ1 ARG 28 HB3 -0.00 -0.09 0.20 -0.04 1.80 1.87 1pnsJ1 ARG 28 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1pnsJ1 ARG 28 HG3 0.00 0.07 -0.07 -0.04 1.67 1.64 1pnsJ1 ARG 28 HD2 -0.00 -0.04 -0.24 -0.04 3.22 2.90 1pnsJ1 ARG 28 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 1pnsJ1 ARG 29 H -0.00 0.05 -1.13 -0.55 8.46 6.83 1pnsJ1 ARG 29 HA -0.00 0.11 0.66 -0.75 4.34 4.35 1pnsJ1 ARG 29 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1pnsJ1 ARG 29 HB3 -0.00 -0.09 0.17 -0.04 1.80 1.84 1pnsJ1 ARG 29 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.50 1pnsJ1 ARG 29 HG3 -0.00 0.04 -0.60 -0.04 1.67 1.07 1pnsJ1 ARG 29 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1pnsJ1 ARG 29 HD3 -0.00 -0.12 0.01 -0.04 3.22 3.07 1pnsJ1 SER 30 H -0.00 0.14 0.16 -0.55 8.46 8.21 1pnsJ1 SER 30 HA -0.00 0.06 0.40 -0.75 4.49 4.20 1pnsJ1 SER 30 HB2 -0.00 -0.21 0.01 -0.04 3.95 3.71 1pnsJ1 SER 30 HB3 -0.00 0.27 -0.07 -0.04 3.93 4.09 1pnsJ1 GLY 31 H -0.00 0.17 0.24 -0.55 8.43 8.29 1pnsJ1 GLY 31 HA2 -0.00 0.12 0.68 -0.51 4.01 4.29 1pnsJ1 GLY 31 HA3 -0.00 -0.08 0.46 -0.51 4.01 3.88 1pnsJ1 ALA 32 H 0.00 0.32 0.21 -0.55 8.40 8.38 1pnsJ1 ALA 32 HA 0.00 0.06 0.44 -0.75 4.34 4.09 1pnsJ1 ALA 32 HB3 0.00 -0.04 0.18 -0.04 1.41 1.51 1pnsJ1 GLN 33 H 0.00 0.05 0.14 -0.55 8.47 8.12 1pnsJ1 GLN 33 HA 0.00 0.28 0.90 -0.75 4.36 4.79 1pnsJ1 GLN 33 HB2 0.00 -0.04 -0.06 -0.04 2.15 2.00 1pnsJ1 GLN 33 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1pnsJ1 GLN 33 HG2 0.00 0.01 0.19 -0.04 2.40 2.56 1pnsJ1 GLN 33 HG3 0.00 0.09 0.16 -0.04 2.39 2.60 1pnsJ1 GLN 33 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1pnsJ1 GLN 33 HE22 0.00 0.08 0.05 -0.04 7.69 7.78 1pnsJ1 VAL 34 H 0.00 -0.08 0.02 -0.55 8.24 7.63 1pnsJ1 VAL 34 HA 0.00 0.08 0.44 -0.75 4.13 3.90 1pnsJ1 VAL 34 HB 0.00 0.17 0.06 -0.04 2.12 2.31 1pnsJ1 VAL 34 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 1pnsJ1 VAL 34 HG23 0.00 0.01 -0.37 -0.04 0.95 0.55 1pnsJ1 SER 35 H 0.00 0.60 0.20 -0.55 8.46 8.71 1pnsJ1 SER 35 HA 0.00 0.03 0.59 -0.75 4.49 4.36 1pnsJ1 SER 35 HB2 0.00 0.66 0.43 -0.04 3.95 5.00 1pnsJ1 SER 35 HB3 0.00 -0.11 0.30 -0.04 3.93 4.09 1pnsJ1 GLY 36 H 0.00 0.02 -0.72 -0.55 8.43 7.19 1pnsJ1 GLY 36 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 1pnsJ1 GLY 36 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 1pnsJ1 PRO 37 HA 0.01 -0.09 0.52 -0.51 4.44 4.38 1pnsJ1 PRO 37 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1pnsJ1 PRO 37 HB3 0.01 0.06 -0.06 -0.04 2.02 1.99 1pnsJ1 PRO 37 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1pnsJ1 PRO 37 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1pnsJ1 PRO 37 HD2 0.01 0.11 0.15 -0.04 3.68 3.90 1pnsJ1 PRO 37 HD3 0.00 0.11 0.10 -0.04 3.65 3.83 1pnsJ1 ILE 38 H 0.01 0.03 0.35 -0.55 8.25 8.10 1pnsJ1 ILE 38 HA 0.01 0.14 0.56 -0.75 4.18 4.13 1pnsJ1 ILE 38 HB 0.01 -0.03 -0.04 -0.04 1.89 1.79 1pnsJ1 ILE 38 HG12 0.01 -0.12 0.28 -0.04 1.49 1.62 1pnsJ1 ILE 38 HG13 0.01 -0.04 0.11 -0.04 1.21 1.25 1pnsJ1 ILE 38 HG23 0.01 0.08 0.06 -0.04 0.93 1.04 1pnsJ1 ILE 38 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1pnsJ1 PRO 39 HA 0.04 0.10 0.42 -0.51 4.44 4.49 1pnsJ1 PRO 39 HB2 0.03 -0.04 0.13 -0.04 2.28 2.36 1pnsJ1 PRO 39 HB3 0.04 0.03 0.14 -0.04 2.02 2.18 1pnsJ1 PRO 39 HG2 0.02 -0.04 0.09 -0.04 2.03 2.06 1pnsJ1 PRO 39 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1pnsJ1 PRO 39 HD2 0.02 0.07 0.24 -0.04 3.68 3.96 1pnsJ1 PRO 39 HD3 0.02 0.20 0.25 -0.04 3.65 4.08 1pnsJ1 LEU 40 H 0.02 -0.00 -0.00 -0.55 8.37 7.84 1pnsJ1 LEU 40 HA 0.01 -0.03 0.33 -0.75 4.35 3.91 1pnsJ1 LEU 40 HB2 0.02 0.44 0.52 -0.04 1.64 2.59 1pnsJ1 LEU 40 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 1pnsJ1 LEU 40 HG 0.01 0.02 -0.46 -0.04 1.64 1.17 1pnsJ1 LEU 40 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1pnsJ1 LEU 40 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1pnsJ1 PRO 41 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 1pnsJ1 PRO 41 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.27 1pnsJ1 PRO 41 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1pnsJ1 PRO 41 HG2 -0.00 0.06 -0.02 -0.04 2.03 2.03 1pnsJ1 PRO 41 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1pnsJ1 PRO 41 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1pnsJ1 PRO 41 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 1pnsJ1 THR 42 H -0.05 0.05 0.20 -0.55 8.28 7.93 1pnsJ1 THR 42 HA -0.07 0.30 0.91 -0.75 4.39 4.78 1pnsJ1 THR 42 HB -0.15 -0.09 0.07 -0.04 4.32 4.11 1pnsJ1 THR 42 HG23 -0.38 0.06 -0.34 -0.04 1.22 0.52 1pnsJ1 ARG 43 H -0.03 0.49 0.26 -0.55 8.46 8.63 1pnsJ1 ARG 43 HA -0.03 0.15 1.00 -0.75 4.34 4.70 1pnsJ1 ARG 43 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 1pnsJ1 ARG 43 HB3 0.00 0.01 -0.03 -0.04 1.80 1.74 1pnsJ1 ARG 43 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.56 1pnsJ1 ARG 43 HG3 -0.00 0.05 -0.15 -0.04 1.67 1.53 1pnsJ1 ARG 43 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1pnsJ1 ARG 43 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1pnsJ1 VAL 44 H -0.04 0.20 0.12 -0.55 8.24 7.97 1pnsJ1 VAL 44 HA -0.02 0.13 0.75 -0.75 4.13 4.24 1pnsJ1 VAL 44 HB -0.05 0.02 0.02 -0.04 2.12 2.08 1pnsJ1 VAL 44 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 1pnsJ1 VAL 44 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 1pnsJ1 ARG 45 H -0.00 0.15 -0.02 -0.55 8.46 8.04 1pnsJ1 ARG 45 HA -0.16 0.18 0.85 -0.75 4.34 4.45 1pnsJ1 ARG 45 HB2 0.10 -0.11 0.21 -0.04 1.90 2.06 1pnsJ1 ARG 45 HB3 -0.29 0.07 0.01 -0.04 1.80 1.54 1pnsJ1 ARG 45 HG2 0.02 0.05 -0.12 -0.04 1.67 1.58 1pnsJ1 ARG 45 HG3 0.08 0.02 0.02 -0.04 1.67 1.75 1pnsJ1 ARG 45 HD2 -0.12 0.01 0.02 -0.04 3.22 3.09 1pnsJ1 ARG 45 HD3 -0.03 0.02 -0.14 -0.04 3.22 3.02 1pnsJ1 ARG 46 H -0.27 0.19 0.14 -0.55 8.46 7.97 1pnsJ1 ARG 46 HA -0.08 0.24 0.94 -0.75 4.34 4.69 1pnsJ1 ARG 46 HB2 -0.20 -0.00 0.05 -0.04 1.90 1.70 1pnsJ1 ARG 46 HB3 -0.21 -0.01 -0.04 -0.04 1.80 1.50 1pnsJ1 ARG 46 HG2 -0.13 0.02 -0.10 -0.04 1.67 1.41 1pnsJ1 ARG 46 HG3 -0.17 0.02 -0.06 -0.04 1.67 1.42 1pnsJ1 ARG 46 HD2 -0.08 0.03 -0.17 -0.04 3.22 2.97 1pnsJ1 ARG 46 HD3 -0.06 -0.08 -0.39 -0.04 3.22 2.65 1pnsJ1 PHE 47 H 0.20 0.68 0.28 -0.55 8.34 8.95 1pnsJ1 PHE 47 HA 0.04 0.13 0.82 -0.75 4.62 4.87 1pnsJ1 PHE 47 HB2 0.22 -0.03 0.20 -0.04 3.15 3.50 1pnsJ1 PHE 47 HB3 0.12 0.01 0.00 -0.04 3.06 3.16 1pnsJ1 PHE 47 HD2 0.06 0.11 -0.13 -0.04 7.28 7.28 1pnsJ1 PHE 47 HE2 -0.00 -0.03 -0.09 -0.04 7.38 7.21 1pnsJ1 PHE 47 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 1pnsJ1 THR 48 H 0.06 0.20 0.02 -0.55 8.28 8.01 1pnsJ1 THR 48 HA 0.24 0.16 0.81 -0.75 4.39 4.84 1pnsJ1 THR 48 HB 0.07 -0.00 0.11 -0.04 4.32 4.46 1pnsJ1 THR 48 HG23 0.17 -0.00 -0.20 -0.04 1.22 1.15 1pnsJ1 VAL 49 H 0.04 0.51 0.10 -0.55 8.24 8.34 1pnsJ1 VAL 49 HA 0.07 0.10 0.94 -0.75 4.13 4.48 1pnsJ1 VAL 49 HB 0.09 0.11 -0.05 -0.04 2.12 2.23 1pnsJ1 VAL 49 HG13 0.09 0.07 -0.04 -0.04 0.97 1.05 1pnsJ1 VAL 49 HG23 0.21 0.00 -0.32 -0.04 0.95 0.80 1pnsJ1 ILE 50 H 0.04 0.10 0.12 -0.55 8.25 7.96 1pnsJ1 ILE 50 HA 0.00 -0.24 0.55 -0.75 4.18 3.75 1pnsJ1 ILE 50 HB 0.03 0.02 0.09 -0.04 1.89 1.99 1pnsJ1 ILE 50 HG12 0.01 0.03 0.00 -0.04 1.49 1.49 1pnsJ1 ILE 50 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 1pnsJ1 ILE 50 HG23 0.04 0.03 -0.20 -0.04 0.93 0.76 1pnsJ1 ILE 50 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 1pnsJ1 ARG 51 H -0.01 -0.27 0.27 -0.55 8.46 7.91 1pnsJ1 ARG 51 HA 0.01 0.17 0.36 -0.75 4.34 4.12 1pnsJ1 ARG 51 HB2 -0.03 -0.18 0.15 -0.04 1.90 1.80 1pnsJ1 ARG 51 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.68 1pnsJ1 ARG 51 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.53 1pnsJ1 ARG 51 HG3 -0.06 0.51 -0.06 -0.04 1.67 2.02 1pnsJ1 ARG 51 HD2 -0.06 -0.07 -0.23 -0.04 3.22 2.82 1pnsJ1 ARG 51 HD3 -0.05 -0.05 -0.06 -0.04 3.22 3.02 1pnsJ1 GLY 52 H 0.04 0.00 0.01 -0.55 8.43 7.94 1pnsJ1 GLY 52 HA2 0.05 0.18 0.87 -0.51 4.01 4.61 1pnsJ1 GLY 52 HA3 0.08 0.00 0.33 -0.51 4.01 3.91 1pnsJ1 PRO 53 HA 0.08 0.09 0.52 -0.51 4.44 4.63 1pnsJ1 PRO 53 HB2 0.12 -0.09 0.13 -0.04 2.28 2.40 1pnsJ1 PRO 53 HB3 0.08 0.04 0.10 -0.04 2.02 2.19 1pnsJ1 PRO 53 HG2 0.12 0.04 -0.10 -0.04 2.03 2.05 1pnsJ1 PRO 53 HG3 0.07 0.01 0.04 -0.04 2.03 2.11 1pnsJ1 PRO 53 HD2 0.09 0.06 0.19 -0.04 3.68 3.98 1pnsJ1 PRO 53 HD3 0.06 0.14 0.15 -0.04 3.65 3.97 1pnsJ1 PHE 54 H 0.18 0.04 0.09 -0.55 8.34 8.10 1pnsJ1 PHE 54 HA -0.01 -0.11 0.41 -0.75 4.62 4.16 1pnsJ1 PHE 54 HB2 0.00 -0.03 -0.01 -0.04 3.15 3.07 1pnsJ1 PHE 54 HB3 -0.01 0.08 -0.03 -0.04 3.06 3.06 1pnsJ1 PHE 54 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.13 1pnsJ1 PHE 54 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.29 1pnsJ1 PHE 54 HZ -0.02 0.00 -0.01 -0.04 7.32 7.25 1pnsJ1 LYS 55 H -0.37 0.01 0.05 -0.55 8.42 7.55 1pnsJ1 LYS 55 HA -0.19 -0.03 0.27 -0.75 4.32 3.63 1pnsJ1 LYS 55 HB2 -0.22 -0.22 0.23 -0.04 1.87 1.63 1pnsJ1 LYS 55 HB3 -0.37 0.00 0.03 -0.04 1.79 1.41 1pnsJ1 LYS 55 HG2 -0.04 0.24 -0.52 -0.04 1.46 1.10 1pnsJ1 LYS 55 HG3 -0.71 -0.00 0.02 -0.04 1.46 0.74 1pnsJ1 LYS 55 HD2 -0.11 -0.05 0.01 -0.04 1.69 1.50 1pnsJ1 LYS 55 HD3 0.09 -0.02 -0.07 -0.04 1.68 1.64 1pnsJ1 LYS 55 HE2 0.08 -0.01 -0.02 -0.04 2.99 2.99 1pnsJ1 LYS 55 HE3 0.04 0.06 -0.05 -0.04 2.99 3.00 1pnsJ1 HIS 56 H -0.18 0.08 0.17 -0.55 8.41 7.93 1pnsJ1 HIS 56 HA -0.00 0.01 0.35 -0.75 4.63 4.23 1pnsJ1 HIS 56 HB2 0.01 0.40 0.17 -0.04 3.26 3.80 1pnsJ1 HIS 56 HB3 0.00 -0.10 0.22 -0.04 3.20 3.28 1pnsJ1 HIS 56 HD2 0.06 0.25 -0.07 -0.04 6.97 7.16 1pnsJ1 HIS 56 HE1 0.03 -0.02 0.00 -0.04 7.75 7.72 1pnsJ1 LYS 57 H -0.01 0.04 -0.07 -0.55 8.42 7.82 1pnsJ1 LYS 57 HA 0.00 0.08 0.20 -0.75 4.32 3.85 1pnsJ1 LYS 57 HB2 -0.01 0.05 0.03 -0.04 1.87 1.90 1pnsJ1 LYS 57 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.79 1pnsJ1 LYS 57 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1pnsJ1 LYS 57 HG3 0.01 0.04 -0.15 -0.04 1.46 1.31 1pnsJ1 LYS 57 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 1pnsJ1 LYS 57 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1pnsJ1 LYS 57 HE2 -0.00 0.01 -0.11 -0.04 2.99 2.85 1pnsJ1 LYS 57 HE3 -0.01 0.01 -0.10 -0.04 2.99 2.86 1pnsJ1 ASP 58 H 0.04 0.00 -0.67 -0.55 8.40 7.23 1pnsJ1 ASP 58 HA -0.00 0.24 0.92 -0.75 4.63 5.03 1pnsJ1 ASP 58 HB2 0.01 -0.01 0.05 -0.04 2.71 2.71 1pnsJ1 ASP 58 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 1pnsJ1 SER 59 H 0.02 0.34 -0.13 -0.55 8.46 8.14 1pnsJ1 SER 59 HA -0.04 0.09 0.58 -0.75 4.49 4.37 1pnsJ1 SER 59 HB2 0.00 -0.34 0.37 -0.04 3.95 3.95 1pnsJ1 SER 59 HB3 -0.03 0.05 0.18 -0.04 3.93 4.09 1pnsJ1 ARG 60 H -0.02 -0.13 0.26 -0.55 8.46 8.01 1pnsJ1 ARG 60 HA -0.05 0.31 0.36 -0.75 4.34 4.20 1pnsJ1 ARG 60 HB2 -0.11 0.29 -0.30 -0.04 1.90 1.73 1pnsJ1 ARG 60 HB3 -0.23 -0.34 0.21 -0.04 1.80 1.39 1pnsJ1 ARG 60 HG2 -0.05 -0.01 -0.14 -0.04 1.67 1.43 1pnsJ1 ARG 60 HG3 -0.03 -0.02 -0.18 -0.04 1.67 1.41 1pnsJ1 ARG 60 HD2 -0.02 -0.17 -0.08 -0.04 3.22 2.91 1pnsJ1 ARG 60 HD3 -0.02 0.03 -0.20 -0.04 3.22 2.99 1pnsJ1 GLU 61 H -0.29 0.04 0.14 -0.55 8.60 7.94 1pnsJ1 GLU 61 HA -0.27 -0.06 0.43 -0.75 4.29 3.63 1pnsJ1 GLU 61 HB2 -0.17 -0.06 0.01 -0.04 2.09 1.83 1pnsJ1 GLU 61 HB3 -0.24 0.41 0.65 -0.04 1.99 2.77 1pnsJ1 GLU 61 HG2 -0.71 0.03 -0.34 -0.04 2.34 1.29 1pnsJ1 GLU 61 HG3 -0.23 -0.06 0.03 -0.04 2.34 2.04 1pnsJ1 HIS 62 H -0.23 0.09 0.17 -0.55 8.41 7.90 1pnsJ1 HIS 62 HA -0.19 0.24 0.91 -0.75 4.63 4.84 1pnsJ1 HIS 62 HB2 -0.07 -0.01 0.11 -0.04 3.26 3.25 1pnsJ1 HIS 62 HB3 -0.03 0.00 -0.10 -0.04 3.20 3.03 1pnsJ1 HIS 62 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 1pnsJ1 HIS 62 HE1 -0.03 0.02 -0.07 -0.04 7.75 7.63 1pnsJ1 PHE 63 H 0.19 0.41 0.28 -0.55 8.34 8.66 1pnsJ1 PHE 63 HA 0.09 0.14 0.92 -0.75 4.62 5.02 1pnsJ1 PHE 63 HB2 0.17 0.06 0.20 -0.04 3.15 3.55 1pnsJ1 PHE 63 HB3 0.05 0.00 -0.01 -0.04 3.06 3.06 1pnsJ1 PHE 63 HD2 0.04 0.00 0.03 -0.04 7.28 7.30 1pnsJ1 PHE 63 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1pnsJ1 PHE 63 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1pnsJ1 GLU 64 H 0.22 0.23 0.20 -0.55 8.60 8.71 1pnsJ1 GLU 64 HA 0.23 0.55 1.17 -0.75 4.29 5.48 1pnsJ1 GLU 64 HB2 0.04 -0.07 -0.07 -0.04 2.09 1.94 1pnsJ1 GLU 64 HB3 0.04 -0.02 -0.14 -0.04 1.99 1.82 1pnsJ1 GLU 64 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 1pnsJ1 GLU 64 HG3 0.11 -0.03 0.11 -0.04 2.34 2.49 1pnsJ1 LEU 65 H 0.15 0.48 0.24 -0.55 8.37 8.70 1pnsJ1 LEU 65 HA -0.07 0.18 0.91 -0.75 4.35 4.60 1pnsJ1 LEU 65 HB2 0.08 0.02 -0.03 -0.04 1.64 1.67 1pnsJ1 LEU 65 HB3 0.17 -0.03 0.23 -0.04 1.64 1.98 1pnsJ1 LEU 65 HG -0.53 0.02 -0.00 -0.04 1.64 1.09 1pnsJ1 LEU 65 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.80 1pnsJ1 LEU 65 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 1pnsJ1 ARG 66 H 0.01 0.17 -0.04 -0.55 8.46 8.05 1pnsJ1 ARG 66 HA 0.01 0.12 0.57 -0.75 4.34 4.29 1pnsJ1 ARG 66 HB2 -0.11 0.05 -0.15 -0.04 1.90 1.65 1pnsJ1 ARG 66 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.65 1pnsJ1 ARG 66 HG2 0.06 -0.02 0.08 -0.04 1.67 1.74 1pnsJ1 ARG 66 HG3 0.23 0.07 0.10 -0.04 1.67 2.04 1pnsJ1 ARG 66 HD2 0.09 0.00 0.01 -0.04 3.22 3.28 1pnsJ1 ARG 66 HD3 0.12 0.00 -0.03 -0.04 3.22 3.28 1pnsJ1 THR 67 H 0.05 0.55 0.29 -0.55 8.28 8.62 1pnsJ1 THR 67 HA 0.44 0.15 0.84 -0.75 4.39 5.06 1pnsJ1 THR 67 HB 0.11 -0.03 0.25 -0.04 4.32 4.60 1pnsJ1 THR 67 HG23 0.13 -0.00 -0.15 -0.04 1.22 1.15 1pnsJ1 HIS 68 H 0.43 0.64 0.33 -0.55 8.41 9.26 1pnsJ1 HIS 68 HA 0.06 0.16 0.93 -0.75 4.63 5.03 1pnsJ1 HIS 68 HB2 0.08 -0.06 -0.07 -0.04 3.26 3.18 1pnsJ1 HIS 68 HB3 0.07 0.05 0.02 -0.04 3.20 3.29 1pnsJ1 HIS 68 HD2 0.09 0.02 -0.06 -0.04 6.97 6.98 1pnsJ1 HIS 68 HE1 0.08 0.02 -0.04 -0.04 7.75 7.77 1pnsJ1 ASN 69 H 0.10 0.30 0.17 -0.55 8.53 8.56 1pnsJ1 ASN 69 HA 0.06 0.30 1.16 -0.75 4.76 5.53 1pnsJ1 ASN 69 HB2 0.03 0.08 0.00 -0.04 2.88 2.96 1pnsJ1 ASN 69 HB3 0.03 -0.02 0.07 -0.04 2.79 2.83 1pnsJ1 ASN 69 HD21 0.02 -0.13 -0.06 -0.04 7.03 6.81 1pnsJ1 ASN 69 HD22 0.02 0.30 -0.05 -0.04 7.74 7.96 1pnsJ1 ARG 70 H 0.03 0.47 0.43 -0.55 8.46 8.84 1pnsJ1 ARG 70 HA 0.03 0.46 0.83 -0.75 4.34 4.91 1pnsJ1 ARG 70 HB2 0.02 -0.14 -0.03 -0.04 1.90 1.71 1pnsJ1 ARG 70 HB3 0.02 -0.07 -0.06 -0.04 1.80 1.65 1pnsJ1 ARG 70 HG2 0.05 -0.04 -0.62 -0.04 1.67 1.02 1pnsJ1 ARG 70 HG3 0.02 -0.18 -0.30 -0.04 1.67 1.18 1pnsJ1 ARG 70 HD2 0.03 -0.05 -0.14 -0.04 3.22 3.03 1pnsJ1 ARG 70 HD3 0.05 0.57 0.26 -0.04 3.22 4.06 1pnsJ1 LEU 71 H 0.01 0.23 0.18 -0.55 8.37 8.24 1pnsJ1 LEU 71 HA 0.01 0.31 1.30 -0.75 4.35 5.21 1pnsJ1 LEU 71 HB2 0.01 0.10 -0.05 -0.04 1.64 1.66 1pnsJ1 LEU 71 HB3 0.01 -0.13 0.16 -0.04 1.64 1.64 1pnsJ1 LEU 71 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 1pnsJ1 LEU 71 HD13 0.00 0.01 -0.18 -0.04 0.93 0.73 1pnsJ1 LEU 71 HD23 0.01 0.05 0.05 -0.04 0.89 0.95 1pnsJ1 VAL 72 H 0.01 0.02 0.23 -0.55 8.24 7.95 1pnsJ1 VAL 72 HA 0.01 0.14 0.11 -0.75 4.13 3.63 1pnsJ1 VAL 72 HB 0.00 0.18 0.56 -0.04 2.12 2.82 1pnsJ1 VAL 72 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 1pnsJ1 VAL 72 HG23 0.00 -0.04 -0.41 -0.04 0.95 0.47 1pnsJ1 ASP 73 H 0.00 0.21 0.14 -0.55 8.40 8.21 1pnsJ1 ASP 73 HA 0.00 0.04 0.42 -0.75 4.63 4.33 1pnsJ1 ASP 73 HB2 0.00 0.15 -0.47 -0.04 2.71 2.35 1pnsJ1 ASP 73 HB3 0.00 -0.06 0.14 -0.04 2.70 2.75 1pnsJ1 ILE 74 H 0.00 0.57 0.13 -0.55 8.25 8.40 1pnsJ1 ILE 74 HA 0.00 0.10 1.01 -0.75 4.18 4.53 1pnsJ1 ILE 74 HB -0.00 -0.02 0.19 -0.04 1.89 2.02 1pnsJ1 ILE 74 HG12 0.00 0.04 -0.15 -0.04 1.49 1.34 1pnsJ1 ILE 74 HG13 0.00 -0.08 -0.19 -0.04 1.21 0.89 1pnsJ1 ILE 74 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.70 1pnsJ1 ILE 74 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 1pnsJ1 ILE 75 H 0.00 0.11 0.09 -0.55 8.25 7.91 1pnsJ1 ILE 75 HA 0.00 0.31 0.69 -0.75 4.18 4.43 1pnsJ1 ILE 75 HB 0.00 -0.04 0.08 -0.04 1.89 1.89 1pnsJ1 ILE 75 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 1pnsJ1 ILE 75 HG13 0.00 -0.04 -0.12 -0.04 1.21 1.01 1pnsJ1 ILE 75 HG23 0.00 0.03 0.05 -0.04 0.93 0.96 1pnsJ1 ILE 75 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 1pnsJ1 ASN 76 H 0.00 0.21 0.16 -0.55 8.53 8.35 1pnsJ1 ASN 76 HA 0.00 0.06 0.36 -0.75 4.76 4.43 1pnsJ1 ASN 76 HB2 0.00 0.07 0.27 -0.04 2.88 3.18 1pnsJ1 ASN 76 HB3 0.00 0.04 0.09 -0.04 2.79 2.87 1pnsJ1 ASN 76 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 1pnsJ1 ASN 76 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 1pnsJ1 PRO 77 HA -0.00 0.01 0.49 -0.51 4.44 4.43 1pnsJ1 PRO 77 HB2 -0.00 -0.05 -0.00 -0.04 2.28 2.19 1pnsJ1 PRO 77 HB3 -0.00 0.06 0.04 -0.04 2.02 2.08 1pnsJ1 PRO 77 HG2 -0.00 -0.00 0.16 -0.04 2.03 2.15 1pnsJ1 PRO 77 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1pnsJ1 PRO 77 HD2 -0.00 0.02 0.24 -0.04 3.68 3.91 1pnsJ1 PRO 77 HD3 -0.00 0.45 0.15 -0.04 3.65 4.21 1pnsJ1 ASN 78 H -0.00 0.10 0.15 -0.55 8.53 8.23 1pnsJ1 ASN 78 HA -0.00 0.17 0.97 -0.75 4.76 5.15 1pnsJ1 ASN 78 HB2 -0.00 0.65 0.43 -0.04 2.88 3.92 1pnsJ1 ASN 78 HB3 -0.00 -0.07 0.12 -0.04 2.79 2.80 1pnsJ1 ASN 78 HD21 -0.00 -0.06 -0.19 -0.04 7.03 6.73 1pnsJ1 ASN 78 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.67 1pnsJ1 ARG 79 H -0.00 0.23 0.01 -0.55 8.46 8.15 1pnsJ1 ARG 79 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1pnsJ1 ARG 79 HB2 -0.00 0.01 -0.12 -0.04 1.90 1.74 1pnsJ1 ARG 79 HB3 -0.00 0.07 -0.06 -0.04 1.80 1.77 1pnsJ1 ARG 79 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 1pnsJ1 ARG 79 HG3 -0.00 0.04 0.00 -0.04 1.67 1.67 1pnsJ1 ARG 79 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 1pnsJ1 ARG 79 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1pnsJ1 LYS 80 H -0.00 0.32 0.42 -0.55 8.42 8.60 1pnsJ1 LYS 80 HA -0.00 0.03 0.43 -0.75 4.32 4.02 1pnsJ1 LYS 80 HB2 -0.00 -0.03 0.22 -0.04 1.87 2.02 1pnsJ1 LYS 80 HB3 -0.00 0.11 0.21 -0.04 1.79 2.07 1pnsJ1 LYS 80 HG2 -0.00 0.11 0.10 -0.04 1.46 1.62 1pnsJ1 LYS 80 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.43 1pnsJ1 LYS 80 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1pnsJ1 LYS 80 HD3 -0.00 -0.05 0.06 -0.04 1.68 1.65 1pnsJ1 LYS 80 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.98 1pnsJ1 LYS 80 HE3 -0.00 0.04 0.04 -0.04 2.99 3.03 1pnsJ1 THR 81 H -0.00 0.53 -0.35 -0.55 8.28 7.91 1pnsJ1 THR 81 HA -0.00 0.10 0.35 -0.75 4.39 4.09 1pnsJ1 THR 81 HB -0.00 -0.19 -0.05 -0.04 4.32 4.04 1pnsJ1 THR 81 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 1pnsJ1 ILE 82 H -0.00 0.10 -0.37 -0.55 8.25 7.43 1pnsJ1 ILE 82 HA -0.00 -0.02 0.35 -0.75 4.18 3.75 1pnsJ1 ILE 82 HB -0.00 0.15 0.07 -0.04 1.89 2.07 1pnsJ1 ILE 82 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.41 1pnsJ1 ILE 82 HG13 -0.00 -0.13 -0.05 -0.04 1.21 0.98 1pnsJ1 ILE 82 HG23 -0.00 0.00 0.12 -0.04 0.93 1.02 1pnsJ1 ILE 82 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 1pnsJ1 GLU 83 H -0.00 0.18 -1.69 -0.55 8.60 6.54 1pnsJ1 GLU 83 HA -0.00 0.13 0.79 -0.75 4.29 4.46 1pnsJ1 GLU 83 HB2 -0.00 -0.01 0.00 -0.04 2.09 2.04 1pnsJ1 GLU 83 HB3 -0.00 0.20 0.15 -0.04 1.99 2.30 1pnsJ1 GLU 83 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1pnsJ1 GLU 83 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1pnsJ1 GLN 84 H -0.00 0.54 0.18 -0.55 8.47 8.64 1pnsJ1 GLN 84 HA -0.00 0.09 0.39 -0.75 4.36 4.08 1pnsJ1 GLN 84 HB2 -0.00 -0.03 -0.09 -0.04 2.15 1.99 1pnsJ1 GLN 84 HB3 -0.00 -0.04 -0.03 -0.04 2.02 1.91 1pnsJ1 GLN 84 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 1pnsJ1 GLN 84 HG3 -0.00 0.20 0.05 -0.04 2.39 2.60 1pnsJ1 GLN 84 HE21 -0.00 0.15 0.04 -0.04 6.97 7.12 1pnsJ1 GLN 84 HE22 -0.00 -0.16 -0.02 -0.04 7.69 7.47 1pnsJ1 LEU 85 H -0.00 0.14 -0.36 -0.55 8.37 7.61 1pnsJ1 LEU 85 HA -0.00 0.19 0.71 -0.75 4.35 4.49 1pnsJ1 LEU 85 HB2 -0.00 -0.11 0.01 -0.04 1.64 1.49 1pnsJ1 LEU 85 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.47 1pnsJ1 LEU 85 HG -0.00 0.39 0.01 -0.04 1.64 1.99 1pnsJ1 LEU 85 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.74 1pnsJ1 LEU 85 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.65 1pnsJ1 MET 86 H -0.00 0.03 -0.25 -0.55 8.47 7.70 1pnsJ1 MET 86 HA -0.00 -0.05 0.26 -0.75 4.52 3.97 1pnsJ1 MET 86 HB2 -0.00 0.47 0.01 -0.04 2.15 2.59 1pnsJ1 MET 86 HB3 -0.00 0.02 -0.07 -0.04 2.03 1.94 1pnsJ1 MET 86 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 1pnsJ1 MET 86 HG3 -0.00 -0.03 -0.12 -0.04 2.56 2.37 1pnsJ1 MET 86 HE3 -0.00 -0.01 0.06 -0.04 2.10 2.10 1pnsJ1 THR 87 H -0.00 0.18 -0.56 -0.55 8.28 7.35 1pnsJ1 THR 87 HA -0.01 0.06 0.71 -0.75 4.39 4.41 1pnsJ1 THR 87 HB -0.00 0.01 0.13 -0.04 4.32 4.42 1pnsJ1 THR 87 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1pnsJ1 LEU 88 H -0.01 0.23 0.02 -0.55 8.37 8.07 1pnsJ1 LEU 88 HA -0.01 0.12 0.58 -0.75 4.35 4.29 1pnsJ1 LEU 88 HB2 -0.01 0.14 -0.04 -0.04 1.64 1.69 1pnsJ1 LEU 88 HB3 -0.01 -0.06 0.21 -0.04 1.64 1.74 1pnsJ1 LEU 88 HG -0.00 0.06 -0.50 -0.04 1.64 1.15 1pnsJ1 LEU 88 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.84 1pnsJ1 LEU 88 HD23 -0.00 -0.02 0.09 -0.04 0.89 0.91 1pnsJ1 ASP 89 H -0.01 0.05 0.04 -0.55 8.40 7.93 1pnsJ1 ASP 89 HA -0.01 0.13 0.61 -0.75 4.63 4.61 1pnsJ1 ASP 89 HB2 -0.01 -0.11 0.12 -0.04 2.71 2.66 1pnsJ1 ASP 89 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 1pnsJ1 LEU 90 H -0.01 0.05 0.13 -0.55 8.37 7.99 1pnsJ1 LEU 90 HA -0.01 0.16 0.65 -0.75 4.35 4.40 1pnsJ1 LEU 90 HB2 -0.01 -0.05 0.00 -0.04 1.64 1.54 1pnsJ1 LEU 90 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.49 1pnsJ1 LEU 90 HG -0.01 0.09 -0.73 -0.04 1.64 0.96 1pnsJ1 LEU 90 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1pnsJ1 LEU 90 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1pnsJ1 PRO 91 HA -0.02 0.02 0.50 -0.51 4.44 4.43 1pnsJ1 PRO 91 HB2 -0.03 -0.04 0.03 -0.04 2.28 2.21 1pnsJ1 PRO 91 HB3 -0.03 0.00 0.18 -0.04 2.02 2.14 1pnsJ1 PRO 91 HG2 -0.02 0.05 0.08 -0.04 2.03 2.09 1pnsJ1 PRO 91 HG3 -0.02 0.05 0.15 -0.04 2.03 2.16 1pnsJ1 PRO 91 HD2 -0.02 -0.30 0.29 -0.04 3.68 3.61 1pnsJ1 PRO 91 HD3 -0.02 0.18 0.16 -0.04 3.65 3.93 1pnsJ1 THR 92 H -0.02 0.01 0.26 -0.55 8.28 7.98 1pnsJ1 THR 92 HA -0.02 0.30 0.93 -0.75 4.39 4.84 1pnsJ1 THR 92 HB -0.01 -0.07 0.10 -0.04 4.32 4.30 1pnsJ1 THR 92 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1pnsJ1 GLY 93 H -0.02 -0.04 0.14 -0.55 8.43 7.96 1pnsJ1 GLY 93 HA2 -0.04 0.23 0.67 -0.51 4.01 4.37 1pnsJ1 GLY 93 HA3 -0.02 -0.09 0.43 -0.51 4.01 3.83 1pnsJ1 VAL 94 H -0.05 0.18 -0.77 -0.55 8.24 7.05 1pnsJ1 VAL 94 HA -0.09 0.25 0.98 -0.75 4.13 4.51 1pnsJ1 VAL 94 HB -0.04 0.04 -0.14 -0.04 2.12 1.94 1pnsJ1 VAL 94 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 1pnsJ1 VAL 94 HG23 -0.04 -0.06 -0.19 -0.04 0.95 0.62 1pnsJ1 GLU 95 H -0.06 0.36 0.16 -0.55 8.60 8.51 1pnsJ1 GLU 95 HA -0.04 0.04 0.62 -0.75 4.29 4.15 1pnsJ1 GLU 95 HB2 -0.07 0.11 -0.13 -0.04 2.09 1.95 1pnsJ1 GLU 95 HB3 -0.09 -0.00 0.03 -0.04 1.99 1.89 1pnsJ1 GLU 95 HG2 -0.03 0.04 0.04 -0.04 2.34 2.35 1pnsJ1 GLU 95 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.24 1pnsJ1 ILE 96 H -0.03 0.12 0.14 -0.55 8.25 7.93 1pnsJ1 ILE 96 HA -0.02 0.28 1.05 -0.75 4.18 4.73 1pnsJ1 ILE 96 HB -0.01 0.01 -0.08 -0.04 1.89 1.76 1pnsJ1 ILE 96 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.27 1pnsJ1 ILE 96 HG13 -0.02 -0.04 -0.02 -0.04 1.21 1.09 1pnsJ1 ILE 96 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1pnsJ1 ILE 96 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.73 1pnsJ1 GLU 97 H -0.01 0.41 0.24 -0.55 8.60 8.69 1pnsJ1 GLU 97 HA -0.01 0.07 0.64 -0.75 4.29 4.24 1pnsJ1 GLU 97 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 1pnsJ1 GLU 97 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1pnsJ1 GLU 97 HG2 -0.01 0.04 -0.50 -0.04 2.34 1.83 1pnsJ1 GLU 97 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.20 1pnsJ1 ILE 98 H -0.00 0.24 0.18 -0.55 8.25 8.12 1pnsJ1 ILE 98 HA -0.00 0.30 1.13 -0.75 4.18 4.85 1pnsJ1 ILE 98 HB -0.00 -0.02 -0.01 -0.04 1.89 1.82 1pnsJ1 ILE 98 HG12 -0.00 0.02 -0.21 -0.04 1.49 1.25 1pnsJ1 ILE 98 HG13 -0.01 -0.09 -0.27 -0.04 1.21 0.81 1pnsJ1 ILE 98 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.63 1pnsJ1 ILE 98 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 1pnsJ1 LYS 99 H -0.00 0.71 0.14 -0.55 8.42 8.71 1pnsJ1 LYS 99 HA -0.00 0.08 0.75 -0.75 4.32 4.39 1pnsJ1 LYS 99 HB2 0.00 -0.01 0.12 -0.04 1.87 1.93 1pnsJ1 LYS 99 HB3 -0.00 0.06 0.08 -0.04 1.79 1.90 1pnsJ1 LYS 99 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 1pnsJ1 LYS 99 HG3 -0.00 -0.06 -0.47 -0.04 1.46 0.88 1pnsJ1 LYS 99 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1pnsJ1 LYS 99 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1pnsJ1 LYS 99 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1pnsJ1 LYS 99 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1pnsJ1 THR 100 H -0.00 0.09 -0.01 -0.55 8.28 7.81 1pnsJ1 THR 100 HA -0.00 -0.04 0.58 -0.75 4.39 4.17 1pnsJ1 THR 100 HB -0.00 -0.06 0.06 -0.04 4.32 4.28 1pnsJ1 THR 100 HG23 -0.00 0.01 0.05 -0.04 1.22 1.23