============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 3 1.040 6.490 4.519 11.719 -99.200 -91.000 TRP6 3 1.020 7.436 6.600 11.189 -99.200 -91.000 PHE 5 1.000 0.545 2.673 3.656 -99.200 -91.000 HIS 17 0.900 -12.255 9.612 5.934 -99.200 -91.000 PHE 22 1.000 -8.250 4.440 1.858 -99.200 -91.000 TYR 25 0.840 -10.311 -0.791 1.669 -99.200 -91.000 TYR 28 0.840 -6.199 -10.083 -4.133 -99.200 -91.000 HIS 48 0.900 1.342 -1.031 0.300 -99.200 -91.000 TYR 52 0.840 5.040 -2.670 1.506 -99.200 -91.000 PHE 63 1.000 15.948 -6.140 3.546 -99.200 -91.000 TYR 69 0.840 7.399 -3.712 4.874 -99.200 -91.000 TYR 73 0.840 9.867 4.360 2.656 -99.200 -91.000 TYR 75 0.840 4.732 11.317 1.592 -99.200 -91.000 PHE 94 1.000 12.374 -3.294 -4.862 -99.200 -91.000 PHE 106 1.000 -4.412 2.088 -0.357 -99.200 -91.000 TYR 111 0.840 -13.994 3.769 0.858 -99.200 -91.000 HIS 115 0.900 -16.736 -5.214 -1.599 -99.200 -91.000 TYR 123 0.840 -19.496 -9.179 -1.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pisA12 ALA 1 HA 0.33 0.05 0.18 -0.75 4.34 4.14 1pisA12 ALA 1 HB3 0.06 -0.04 0.16 -0.04 1.41 1.55 1pisA12 LEU 2 H 0.11 0.12 0.11 -0.55 8.37 8.16 1pisA12 LEU 2 HA -0.00 -0.23 0.26 -0.75 4.35 3.63 1pisA12 LEU 2 HB2 0.04 0.10 0.21 -0.04 1.64 1.95 1pisA12 LEU 2 HB3 0.16 0.00 -0.01 -0.04 1.64 1.75 1pisA12 LEU 2 HG -0.04 -0.14 0.06 -0.04 1.64 1.48 1pisA12 LEU 2 HD13 -0.42 0.01 0.10 -0.04 0.93 0.58 1pisA12 LEU 2 HD23 -0.31 0.02 -0.01 -0.04 0.89 0.55 1pisA12 TRP 3 H -0.44 -0.10 0.05 -0.55 7.97 6.94 1pisA12 TRP 3 HA 0.12 0.07 0.24 -0.75 4.62 4.30 1pisA12 TRP 3 HB2 0.03 -0.04 0.10 -0.04 3.23 3.29 1pisA12 TRP 3 HB3 0.05 0.32 0.06 -0.04 3.23 3.61 1pisA12 TRP 3 HD1 0.04 0.26 -0.22 -0.04 7.22 7.26 1pisA12 TRP 3 HE1 0.01 0.09 0.08 -0.04 10.20 10.35 1pisA12 TRP 3 HE3 0.02 -0.04 -0.27 -0.04 7.59 7.25 1pisA12 TRP 3 HZ2 -0.01 0.08 0.03 -0.04 7.44 7.50 1pisA12 TRP 3 HZ3 0.01 -0.02 -0.03 -0.04 7.13 7.06 1pisA12 TRP 3 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 1pisA12 GLN 4 H -1.74 0.16 0.16 -0.55 8.47 6.50 1pisA12 GLN 4 HA -0.17 0.11 0.63 -0.75 4.36 4.18 1pisA12 GLN 4 HB2 -1.12 0.07 0.14 -0.04 2.15 1.20 1pisA12 GLN 4 HB3 -0.65 -0.02 0.05 -0.04 2.02 1.37 1pisA12 GLN 4 HG2 -0.13 0.22 0.15 -0.04 2.40 2.60 1pisA12 GLN 4 HG3 0.04 -0.07 0.05 -0.04 2.39 2.36 1pisA12 GLN 4 HE21 0.25 0.02 0.02 -0.04 6.97 7.22 1pisA12 GLN 4 HE22 0.10 0.09 0.04 -0.04 7.69 7.88 1pisA12 PHE 5 H -0.08 -0.03 -0.21 -0.55 8.34 7.46 1pisA12 PHE 5 HA -0.12 0.12 0.53 -0.75 4.62 4.39 1pisA12 PHE 5 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 1pisA12 PHE 5 HB3 -0.05 -0.09 -0.07 -0.04 3.06 2.81 1pisA12 PHE 5 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.18 1pisA12 PHE 5 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.14 1pisA12 PHE 5 HZ 0.34 0.05 -0.12 -0.04 7.32 7.55 1pisA12 ARG 6 H -0.06 0.24 -0.20 -0.55 8.46 7.89 1pisA12 ARG 6 HA -0.35 0.01 0.42 -0.75 4.34 3.66 1pisA12 ARG 6 HB2 0.03 0.08 0.09 -0.04 1.90 2.06 1pisA12 ARG 6 HB3 -0.06 0.01 -0.01 -0.04 1.80 1.71 1pisA12 ARG 6 HG2 0.01 0.02 0.01 -0.04 1.67 1.68 1pisA12 ARG 6 HG3 -0.06 -0.08 0.01 -0.04 1.67 1.50 1pisA12 ARG 6 HD2 0.14 0.07 0.02 -0.04 3.22 3.41 1pisA12 ARG 6 HD3 0.13 -0.16 0.01 -0.04 3.22 3.16 1pisA12 SER 7 H 0.01 0.17 -0.14 -0.55 8.46 7.95 1pisA12 SER 7 HA 0.05 0.02 0.51 -0.75 4.49 4.32 1pisA12 SER 7 HB2 0.15 -0.02 0.12 -0.04 3.95 4.16 1pisA12 SER 7 HB3 0.17 0.17 0.15 -0.04 3.93 4.38 1pisA12 MET 8 H -0.32 0.39 -0.16 -0.55 8.47 7.84 1pisA12 MET 8 HA -1.61 -0.07 0.25 -0.75 4.52 2.34 1pisA12 MET 8 HB2 -0.30 0.16 0.16 -0.04 2.15 2.13 1pisA12 MET 8 HB3 -0.39 0.00 0.03 -0.04 2.03 1.63 1pisA12 MET 8 HG2 -1.21 -0.11 -0.08 -0.04 2.63 1.18 1pisA12 MET 8 HG3 -0.31 0.08 -0.07 -0.04 2.56 2.23 1pisA12 MET 8 HE3 0.06 -0.04 -0.18 -0.04 2.10 1.90 1pisA12 ILE 9 H -0.30 0.37 -0.24 -0.55 8.25 7.53 1pisA12 ILE 9 HA -0.07 0.01 0.48 -0.75 4.18 3.84 1pisA12 ILE 9 HB -0.08 0.02 0.09 -0.04 1.89 1.87 1pisA12 ILE 9 HG12 -0.64 -0.02 -0.09 -0.04 1.49 0.70 1pisA12 ILE 9 HG13 -0.52 0.16 0.09 -0.04 1.21 0.90 1pisA12 ILE 9 HG23 0.26 -0.02 -0.01 -0.04 0.93 1.12 1pisA12 ILE 9 HD13 -0.39 -0.06 -0.08 -0.04 0.88 0.31 1pisA12 LYS 10 H -0.05 0.39 -0.25 -0.55 8.42 7.96 1pisA12 LYS 10 HA -0.05 0.18 0.75 -0.75 4.32 4.45 1pisA12 LYS 10 HB2 0.01 -0.11 0.15 -0.04 1.87 1.88 1pisA12 LYS 10 HB3 -0.03 -0.00 0.07 -0.04 1.79 1.79 1pisA12 LYS 10 HG2 -0.04 0.24 0.07 -0.04 1.46 1.69 1pisA12 LYS 10 HG3 -0.01 -0.09 -0.00 -0.04 1.46 1.32 1pisA12 LYS 10 HD2 -0.08 -0.05 -0.11 -0.04 1.69 1.42 1pisA12 LYS 10 HD3 -0.06 -0.05 -0.03 -0.04 1.68 1.50 1pisA12 LYS 10 HE2 -0.11 0.11 -0.28 -0.04 2.99 2.66 1pisA12 LYS 10 HE3 -0.14 -0.14 -0.02 -0.04 2.99 2.65 1pisA12 CYS 11 H 0.07 0.07 0.04 -0.55 8.50 8.13 1pisA12 CYS 11 HA 0.07 0.02 0.45 -0.75 4.58 4.37 1pisA12 CYS 11 HB2 0.17 0.13 0.08 -0.04 2.97 3.31 1pisA12 CYS 11 HB3 0.31 0.05 -0.02 -0.04 2.97 3.27 1pisA12 ALA 12 H -0.01 0.24 -0.15 -0.55 8.40 7.94 1pisA12 ALA 12 HA 0.01 0.15 0.73 -0.75 4.34 4.48 1pisA12 ALA 12 HB3 -0.04 -0.03 -0.21 -0.04 1.41 1.09 1pisA12 ILE 13 H 0.01 0.32 -0.53 -0.55 8.25 7.50 1pisA12 ILE 13 HA 0.05 0.15 0.80 -0.75 4.18 4.42 1pisA12 ILE 13 HB 0.03 0.16 0.12 -0.04 1.89 2.15 1pisA12 ILE 13 HG12 0.09 -0.14 -0.22 -0.04 1.49 1.19 1pisA12 ILE 13 HG13 0.32 -0.11 -0.10 -0.04 1.21 1.28 1pisA12 ILE 13 HG23 0.17 -0.06 -0.26 -0.04 0.93 0.74 1pisA12 ILE 13 HD13 0.22 0.06 -0.29 -0.04 0.88 0.82 1pisA12 PRO 14 HA -0.01 0.01 0.61 -0.51 4.44 4.54 1pisA12 PRO 14 HB2 0.01 -0.05 0.15 -0.04 2.28 2.34 1pisA12 PRO 14 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1pisA12 PRO 14 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 1pisA12 PRO 14 HG3 0.01 0.21 0.09 -0.04 2.03 2.29 1pisA12 PRO 14 HD2 0.01 0.24 -0.17 -0.04 3.68 3.73 1pisA12 PRO 14 HD3 0.01 0.20 -0.34 -0.04 3.65 3.48 1pisA12 GLY 15 H -0.03 0.21 0.16 -0.55 8.43 8.22 1pisA12 GLY 15 HA2 0.00 -0.07 0.36 -0.51 4.01 3.80 1pisA12 GLY 15 HA3 0.03 0.11 0.78 -0.51 4.01 4.42 1pisA12 SER 16 H 0.05 0.19 -0.14 -0.55 8.46 8.01 1pisA12 SER 16 HA 0.09 -0.02 0.41 -0.75 4.49 4.22 1pisA12 SER 16 HB2 0.12 0.08 0.04 -0.04 3.95 4.15 1pisA12 SER 16 HB3 0.29 0.01 -0.00 -0.04 3.93 4.18 1pisA12 HIS 17 H -0.17 0.10 0.15 -0.55 8.41 7.95 1pisA12 HIS 17 HA -0.32 0.26 0.79 -0.75 4.63 4.60 1pisA12 HIS 17 HB2 -0.31 -0.06 0.24 -0.04 3.26 3.10 1pisA12 HIS 17 HB3 -0.33 -0.07 0.03 -0.04 3.20 2.78 1pisA12 HIS 17 HD2 -0.11 -0.06 0.01 -0.04 6.97 6.76 1pisA12 HIS 17 HE1 -0.02 0.00 0.01 -0.04 7.75 7.70 1pisA12 PRO 18 HA -0.80 0.08 0.49 -0.51 4.44 3.70 1pisA12 PRO 18 HB2 -0.23 -0.01 0.06 -0.04 2.28 2.05 1pisA12 PRO 18 HB3 -0.21 -0.08 0.15 -0.04 2.02 1.84 1pisA12 PRO 18 HG2 -0.15 0.10 -0.07 -0.04 2.03 1.86 1pisA12 PRO 18 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 1pisA12 PRO 18 HD2 -0.27 0.13 0.25 -0.04 3.68 3.74 1pisA12 PRO 18 HD3 -0.22 0.31 0.02 -0.04 3.65 3.73 1pisA12 LEU 19 H -0.12 0.21 0.11 -0.55 8.37 8.02 1pisA12 LEU 19 HA -0.08 -0.05 0.40 -0.75 4.35 3.87 1pisA12 LEU 19 HB2 -0.03 0.09 -0.22 -0.04 1.64 1.45 1pisA12 LEU 19 HB3 0.03 0.06 0.05 -0.04 1.64 1.74 1pisA12 LEU 19 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 1pisA12 LEU 19 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1pisA12 LEU 19 HD23 -0.10 -0.04 -0.02 -0.04 0.89 0.69 1pisA12 MET 20 H -0.13 0.08 -0.49 -0.55 8.47 7.38 1pisA12 MET 20 HA -0.05 0.06 0.37 -0.75 4.52 4.15 1pisA12 MET 20 HB2 -0.06 -0.01 0.08 -0.04 2.15 2.12 1pisA12 MET 20 HB3 -0.04 0.04 0.03 -0.04 2.03 2.02 1pisA12 MET 20 HG2 -0.02 0.03 0.01 -0.04 2.63 2.60 1pisA12 MET 20 HG3 -0.05 -0.08 -0.02 -0.04 2.56 2.37 1pisA12 MET 20 HE3 -0.12 0.01 -0.10 -0.04 2.10 1.85 1pisA12 ASP 21 H -0.16 0.24 0.08 -0.55 8.40 8.01 1pisA12 ASP 21 HA -0.04 0.12 0.75 -0.75 4.63 4.71 1pisA12 ASP 21 HB2 -0.17 0.19 0.21 -0.04 2.71 2.91 1pisA12 ASP 21 HB3 0.14 -0.02 0.04 -0.04 2.70 2.81 1pisA12 PHE 22 H -0.33 0.57 -0.14 -0.55 8.34 7.88 1pisA12 PHE 22 HA -1.21 0.03 0.24 -0.75 4.62 2.93 1pisA12 PHE 22 HB2 -0.43 -0.20 -0.23 -0.04 3.15 2.24 1pisA12 PHE 22 HB3 -0.80 0.01 -0.10 -0.04 3.06 2.13 1pisA12 PHE 22 HD2 -0.25 -0.10 -0.05 -0.04 7.28 6.84 1pisA12 PHE 22 HE2 -0.22 -0.02 -0.10 -0.04 7.38 6.99 1pisA12 PHE 22 HZ -0.06 0.07 -0.29 -0.04 7.32 7.00 1pisA12 ASN 23 H -0.15 0.18 -0.08 -0.55 8.53 7.93 1pisA12 ASN 23 HA -0.10 0.03 0.37 -0.75 4.76 4.30 1pisA12 ASN 23 HB2 -0.01 -0.19 0.16 -0.04 2.88 2.80 1pisA12 ASN 23 HB3 -0.03 0.15 0.10 -0.04 2.79 2.97 1pisA12 ASN 23 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.96 1pisA12 ASN 23 HD22 0.01 0.04 -0.10 -0.04 7.74 7.66 1pisA12 ASN 24 H -0.09 0.19 -0.19 -0.55 8.53 7.89 1pisA12 ASN 24 HA 0.02 0.03 0.54 -0.75 4.76 4.59 1pisA12 ASN 24 HB2 0.00 0.21 0.19 -0.04 2.88 3.24 1pisA12 ASN 24 HB3 0.04 -0.12 0.13 -0.04 2.79 2.79 1pisA12 ASN 24 HD21 -0.01 -0.06 0.09 -0.04 7.03 7.01 1pisA12 ASN 24 HD22 -0.03 0.17 0.12 -0.04 7.74 7.97 1pisA12 TYR 25 H -0.08 0.20 -0.20 -0.55 8.29 7.65 1pisA12 TYR 25 HA 0.08 0.08 0.29 -0.75 4.56 4.25 1pisA12 TYR 25 HB2 0.10 -0.29 -0.07 -0.04 3.06 2.75 1pisA12 TYR 25 HB3 0.11 0.17 0.13 -0.04 2.98 3.35 1pisA12 TYR 25 HD2 0.21 0.04 -0.19 -0.04 7.15 7.16 1pisA12 TYR 25 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1pisA12 GLY 26 H 0.25 0.21 0.19 -0.55 8.43 8.54 1pisA12 GLY 26 HA2 0.10 -0.16 0.43 -0.51 4.01 3.87 1pisA12 GLY 26 HA3 0.09 -0.05 0.27 -0.51 4.01 3.81 1pisA12 CYS 27 H 0.09 -0.02 0.15 -0.55 8.50 8.17 1pisA12 CYS 27 HA 0.10 0.16 0.36 -0.75 4.58 4.44 1pisA12 CYS 27 HB2 0.03 0.03 -0.00 -0.04 2.97 3.00 1pisA12 CYS 27 HB3 0.05 -0.16 -0.05 -0.04 2.97 2.76 1pisA12 TYR 28 H 0.28 -0.01 -0.12 -0.55 8.29 7.88 1pisA12 TYR 28 HA 0.03 0.17 0.65 -0.75 4.56 4.65 1pisA12 TYR 28 HB2 0.02 0.08 0.11 -0.04 3.06 3.22 1pisA12 TYR 28 HB3 0.01 -0.03 -0.16 -0.04 2.98 2.76 1pisA12 TYR 28 HD2 0.01 -0.05 -0.07 -0.04 7.15 7.00 1pisA12 TYR 28 HE2 0.00 -0.06 -0.26 -0.04 6.85 6.50 1pisA12 CYS 29 H 0.11 0.33 -0.19 -0.55 8.50 8.20 1pisA12 CYS 29 HA -0.00 0.05 0.65 -0.75 4.58 4.52 1pisA12 CYS 29 HB2 0.10 -0.03 -0.07 -0.04 2.97 2.93 1pisA12 CYS 29 HB3 0.07 0.12 0.13 -0.04 2.97 3.25 1pisA12 GLY 30 H 0.01 0.13 -0.20 -0.55 8.43 7.82 1pisA12 GLY 30 HA2 0.02 -0.01 0.37 -0.51 4.01 3.89 1pisA12 GLY 30 HA3 0.04 0.15 0.25 -0.51 4.01 3.94 1pisA12 LEU 31 H 0.04 0.13 0.06 -0.55 8.37 8.04 1pisA12 LEU 31 HA 0.03 -0.04 -0.05 -0.75 4.35 3.54 1pisA12 LEU 31 HB2 0.04 0.01 0.15 -0.04 1.64 1.81 1pisA12 LEU 31 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 1pisA12 LEU 31 HG 0.04 -0.07 0.08 -0.04 1.64 1.65 1pisA12 LEU 31 HD13 0.06 0.02 0.00 -0.04 0.93 0.97 1pisA12 LEU 31 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1pisA12 GLY 32 H 0.06 0.13 0.01 -0.55 8.43 8.08 1pisA12 GLY 32 HA2 0.08 -0.01 0.34 -0.51 4.01 3.90 1pisA12 GLY 32 HA3 0.07 0.12 0.84 -0.51 4.01 4.52 1pisA12 GLY 33 H 0.08 0.14 0.02 -0.55 8.43 8.12 1pisA12 GLY 33 HA2 0.10 0.04 0.24 -0.51 4.01 3.87 1pisA12 GLY 33 HA3 0.30 0.10 0.23 -0.51 4.01 4.13 1pisA12 SER 34 H 0.04 0.03 -0.19 -0.55 8.46 7.79 1pisA12 SER 34 HA -0.21 0.08 0.00 -0.75 4.49 3.61 1pisA12 SER 34 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 1pisA12 SER 34 HB3 0.06 -0.00 -0.03 -0.04 3.93 3.92 1pisA12 GLY 35 H -0.41 0.42 0.30 -0.55 8.43 8.20 1pisA12 GLY 35 HA2 -0.12 0.11 0.68 -0.51 4.01 4.17 1pisA12 GLY 35 HA3 -0.18 0.01 0.47 -0.51 4.01 3.80 1pisA12 THR 36 H -0.22 0.21 0.18 -0.55 8.28 7.90 1pisA12 THR 36 HA -0.28 0.06 0.17 -0.75 4.39 3.58 1pisA12 THR 36 HB -0.09 0.02 0.03 -0.04 4.32 4.25 1pisA12 THR 36 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 1pisA12 PRO 37 HA 0.17 0.01 0.62 -0.51 4.44 4.74 1pisA12 PRO 37 HB2 0.01 0.02 -0.27 -0.04 2.28 2.00 1pisA12 PRO 37 HB3 0.12 -0.15 -0.05 -0.04 2.02 1.89 1pisA12 PRO 37 HG2 0.08 0.01 -0.13 -0.04 2.03 1.95 1pisA12 PRO 37 HG3 0.26 0.06 -0.14 -0.04 2.03 2.17 1pisA12 PRO 37 HD2 0.03 0.16 0.06 -0.04 3.68 3.89 1pisA12 PRO 37 HD3 0.16 0.15 0.06 -0.04 3.65 3.98 1pisA12 VAL 38 H -0.10 0.04 0.13 -0.55 8.24 7.76 1pisA12 VAL 38 HA -0.20 0.28 0.68 -0.75 4.13 4.13 1pisA12 VAL 38 HB -1.26 0.01 0.19 -0.04 2.12 1.02 1pisA12 VAL 38 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 1pisA12 VAL 38 HG23 -0.26 -0.10 0.27 -0.04 0.95 0.82 1pisA12 ASP 39 H -0.29 0.00 0.22 -0.55 8.40 7.79 1pisA12 ASP 39 HA -0.03 0.25 0.58 -0.75 4.63 4.68 1pisA12 ASP 39 HB2 0.12 0.02 0.05 -0.04 2.71 2.86 1pisA12 ASP 39 HB3 0.04 -0.08 0.00 -0.04 2.70 2.61 1pisA12 GLU 40 H -0.01 0.26 0.10 -0.55 8.60 8.40 1pisA12 GLU 40 HA 0.00 -0.02 0.39 -0.75 4.29 3.91 1pisA12 GLU 40 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1pisA12 GLU 40 HB3 0.00 0.05 0.13 -0.04 1.99 2.14 1pisA12 GLU 40 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 1pisA12 GLU 40 HG3 -0.00 0.08 0.05 -0.04 2.34 2.43 1pisA12 LEU 41 H -0.08 0.18 -0.33 -0.55 8.37 7.60 1pisA12 LEU 41 HA -0.04 0.10 0.83 -0.75 4.35 4.48 1pisA12 LEU 41 HB2 -0.06 0.21 -0.26 -0.04 1.64 1.49 1pisA12 LEU 41 HB3 -0.29 -0.19 0.10 -0.04 1.64 1.22 1pisA12 LEU 41 HG -0.30 -0.05 0.06 -0.04 1.64 1.31 1pisA12 LEU 41 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 1pisA12 LEU 41 HD23 -0.20 0.02 -0.00 -0.04 0.89 0.67 1pisA12 ASP 42 H -0.15 0.16 0.10 -0.55 8.40 7.96 1pisA12 ASP 42 HA 0.01 0.24 0.77 -0.75 4.63 4.90 1pisA12 ASP 42 HB2 0.01 -0.12 0.20 -0.04 2.71 2.76 1pisA12 ASP 42 HB3 0.14 0.00 0.07 -0.04 2.70 2.88 1pisA12 ARG 43 H -0.00 0.00 -0.27 -0.55 8.46 7.64 1pisA12 ARG 43 HA -0.04 0.06 0.72 -0.75 4.34 4.33 1pisA12 ARG 43 HB2 0.04 -0.13 0.12 -0.04 1.90 1.89 1pisA12 ARG 43 HB3 0.01 0.12 0.12 -0.04 1.80 2.00 1pisA12 ARG 43 HG2 0.12 0.01 0.04 -0.04 1.67 1.80 1pisA12 ARG 43 HG3 0.06 0.02 0.02 -0.04 1.67 1.73 1pisA12 ARG 43 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1pisA12 ARG 43 HD3 -0.00 -0.07 0.10 -0.04 3.22 3.21 1pisA12 CYS 44 H 0.02 0.26 -0.20 -0.55 8.50 8.03 1pisA12 CYS 44 HA -0.03 0.05 0.71 -0.75 4.58 4.56 1pisA12 CYS 44 HB2 0.30 0.12 -0.00 -0.04 2.97 3.35 1pisA12 CYS 44 HB3 -0.07 -0.02 -0.11 -0.04 2.97 2.73 1pisA12 CYS 45 H 0.11 0.22 -0.30 -0.55 8.50 7.98 1pisA12 CYS 45 HA 0.13 0.02 0.52 -0.75 4.58 4.49 1pisA12 CYS 45 HB2 -0.02 0.07 0.08 -0.04 2.97 3.06 1pisA12 CYS 45 HB3 -0.07 0.08 -0.01 -0.04 2.97 2.94 1pisA12 GLU 46 H -0.25 0.37 -0.19 -0.55 8.60 7.97 1pisA12 GLU 46 HA -0.40 0.07 0.35 -0.75 4.29 3.55 1pisA12 GLU 46 HB2 -0.56 0.03 0.08 -0.04 2.09 1.60 1pisA12 GLU 46 HB3 -0.13 0.15 0.14 -0.04 1.99 2.11 1pisA12 GLU 46 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.34 1pisA12 GLU 46 HG3 -0.02 -0.03 -0.19 -0.04 2.34 2.06 1pisA12 THR 47 H -0.07 0.31 -0.27 -0.55 8.28 7.70 1pisA12 THR 47 HA -0.03 0.04 0.54 -0.75 4.39 4.18 1pisA12 THR 47 HB -0.06 0.06 0.10 -0.04 4.32 4.39 1pisA12 THR 47 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1pisA12 HIS 48 H 0.00 0.45 -0.04 -0.55 8.41 8.27 1pisA12 HIS 48 HA -0.20 -0.09 0.57 -0.75 4.63 4.16 1pisA12 HIS 48 HB2 -0.28 0.03 0.06 -0.04 3.26 3.03 1pisA12 HIS 48 HB3 -0.22 0.17 0.13 -0.04 3.20 3.24 1pisA12 HIS 48 HD2 -0.75 -0.09 -0.42 -0.04 6.97 5.66 1pisA12 HIS 48 HE1 -0.96 -0.01 -0.04 -0.04 7.75 6.70 1pisA12 ASP 49 H -0.08 0.33 -0.58 -0.55 8.40 7.52 1pisA12 ASP 49 HA -0.09 0.08 0.72 -0.75 4.63 4.59 1pisA12 ASP 49 HB2 -0.10 0.23 0.08 -0.04 2.71 2.88 1pisA12 ASP 49 HB3 -0.02 -0.11 -0.07 -0.04 2.70 2.45 1pisA12 ASN 50 H -0.01 0.50 0.13 -0.55 8.53 8.60 1pisA12 ASN 50 HA 0.05 0.01 0.55 -0.75 4.76 4.61 1pisA12 ASN 50 HB2 0.02 0.07 0.17 -0.04 2.88 3.11 1pisA12 ASN 50 HB3 0.01 0.07 0.19 -0.04 2.79 3.02 1pisA12 ASN 50 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 1pisA12 ASN 50 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 1pisA12 CYS 51 H 0.04 0.67 0.12 -0.55 8.50 8.78 1pisA12 CYS 51 HA 0.11 0.09 0.75 -0.75 4.58 4.78 1pisA12 CYS 51 HB2 0.06 -0.02 0.04 -0.04 2.97 3.01 1pisA12 CYS 51 HB3 0.01 0.03 0.08 -0.04 2.97 3.05 1pisA12 TYR 52 H 0.21 0.16 -0.38 -0.55 8.29 7.74 1pisA12 TYR 52 HA 0.16 0.00 0.58 -0.75 4.56 4.55 1pisA12 TYR 52 HB2 -0.14 0.18 -0.05 -0.04 3.06 3.01 1pisA12 TYR 52 HB3 -0.02 -0.00 -0.02 -0.04 2.98 2.90 1pisA12 TYR 52 HD2 -0.22 -0.02 -0.05 -0.04 7.15 6.81 1pisA12 TYR 52 HE2 -0.44 -0.02 0.01 -0.04 6.85 6.35 1pisA12 ARG 53 H 0.14 0.38 -0.12 -0.55 8.46 8.31 1pisA12 ARG 53 HA 0.09 0.07 0.53 -0.75 4.34 4.27 1pisA12 ARG 53 HB2 0.08 0.15 0.17 -0.04 1.90 2.27 1pisA12 ARG 53 HB3 0.07 0.00 -0.09 -0.04 1.80 1.74 1pisA12 ARG 53 HG2 0.06 0.15 -0.08 -0.04 1.67 1.76 1pisA12 ARG 53 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.63 1pisA12 ARG 53 HD2 0.06 0.01 -0.01 -0.04 3.22 3.24 1pisA12 ARG 53 HD3 0.05 -0.09 -0.10 -0.04 3.22 3.03 1pisA12 ASP 54 H 0.15 0.40 -0.14 -0.55 8.40 8.26 1pisA12 ASP 54 HA 0.11 0.10 0.43 -0.75 4.63 4.52 1pisA12 ASP 54 HB2 0.30 0.05 0.07 -0.04 2.71 3.09 1pisA12 ASP 54 HB3 0.35 -0.06 0.03 -0.04 2.70 2.98 1pisA12 ALA 55 H 0.23 0.24 -0.45 -0.55 8.40 7.88 1pisA12 ALA 55 HA -0.41 -0.03 0.63 -0.75 4.34 3.77 1pisA12 ALA 55 HB3 0.11 0.02 0.07 -0.04 1.41 1.57 1pisA12 LYS 56 H 0.04 0.42 -0.19 -0.55 8.42 8.14 1pisA12 LYS 56 HA 0.09 0.13 0.73 -0.75 4.32 4.52 1pisA12 LYS 56 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 1pisA12 LYS 56 HB3 -0.04 -0.07 0.14 -0.04 1.79 1.78 1pisA12 LYS 56 HG2 0.06 -0.04 0.12 -0.04 1.46 1.56 1pisA12 LYS 56 HG3 0.05 0.25 0.15 -0.04 1.46 1.86 1pisA12 LYS 56 HD2 0.02 0.02 0.11 -0.04 1.69 1.81 1pisA12 LYS 56 HD3 0.02 -0.06 0.04 -0.04 1.68 1.65 1pisA12 LYS 56 HE2 0.05 -0.06 0.03 -0.04 2.99 2.96 1pisA12 LYS 56 HE3 0.04 0.04 0.04 -0.04 2.99 3.06 1pisA12 ASN 57 H 0.01 0.18 -0.41 -0.55 8.53 7.76 1pisA12 ASN 57 HA -0.01 0.04 0.54 -0.75 4.76 4.57 1pisA12 ASN 57 HB2 0.02 0.23 -0.53 -0.04 2.88 2.56 1pisA12 ASN 57 HB3 -0.00 0.13 -0.18 -0.04 2.79 2.69 1pisA12 ASN 57 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1pisA12 ASN 57 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.73 1pisA12 LEU 58 H -0.28 0.14 0.10 -0.55 8.37 7.78 1pisA12 LEU 58 HA -0.21 0.08 0.05 -0.75 4.35 3.52 1pisA12 LEU 58 HB2 -0.47 0.26 0.15 -0.04 1.64 1.54 1pisA12 LEU 58 HB3 -0.44 0.11 0.23 -0.04 1.64 1.50 1pisA12 LEU 58 HG -0.44 -0.21 -0.19 -0.04 1.64 0.76 1pisA12 LEU 58 HD13 -0.51 0.01 -0.05 -0.04 0.93 0.34 1pisA12 LEU 58 HD23 -0.84 0.00 0.08 -0.04 0.89 0.09 1pisA12 ASP 59 H -0.12 0.20 0.16 -0.55 8.40 8.09 1pisA12 ASP 59 HA -0.13 0.09 0.37 -0.75 4.63 4.20 1pisA12 ASP 59 HB2 -0.05 0.02 0.04 -0.04 2.71 2.69 1pisA12 ASP 59 HB3 -0.05 0.06 0.14 -0.04 2.70 2.81 1pisA12 SER 60 H -0.13 0.05 -0.17 -0.55 8.46 7.67 1pisA12 SER 60 HA -0.06 0.09 0.42 -0.75 4.49 4.19 1pisA12 SER 60 HB2 -0.02 -0.15 -0.04 -0.04 3.95 3.69 1pisA12 SER 60 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 1pisA12 CYS 61 H -0.25 0.15 -0.11 -0.55 8.50 7.74 1pisA12 CYS 61 HA -0.14 0.17 0.66 -0.75 4.58 4.52 1pisA12 CYS 61 HB2 -0.08 -0.02 0.18 -0.04 2.97 3.01 1pisA12 CYS 61 HB3 -0.04 0.05 0.06 -0.04 2.97 3.00 1pisA12 LYS 62 H -0.22 0.20 -0.06 -0.55 8.42 7.79 1pisA12 LYS 62 HA -0.61 0.07 0.66 -0.75 4.32 3.68 1pisA12 LYS 62 HB2 -0.20 0.08 0.04 -0.04 1.87 1.75 1pisA12 LYS 62 HB3 -0.15 -0.04 0.15 -0.04 1.79 1.71 1pisA12 LYS 62 HG2 -0.11 -0.04 -0.06 -0.04 1.46 1.21 1pisA12 LYS 62 HG3 -0.15 0.06 -0.12 -0.04 1.46 1.21 1pisA12 LYS 62 HD2 -0.25 -0.06 -0.39 -0.04 1.69 0.94 1pisA12 LYS 62 HD3 -0.16 -0.09 -0.54 -0.04 1.68 0.85 1pisA12 LYS 62 HE2 -0.08 -0.02 -0.17 -0.04 2.99 2.68 1pisA12 LYS 62 HE3 -0.09 0.21 -0.32 -0.04 2.99 2.75 1pisA12 PHE 63 H -0.86 0.11 0.12 -0.55 8.34 7.15 1pisA12 PHE 63 HA -0.05 0.09 0.32 -0.75 4.62 4.23 1pisA12 PHE 63 HB2 -0.07 -0.15 -0.10 -0.04 3.15 2.79 1pisA12 PHE 63 HB3 -0.06 0.02 0.05 -0.04 3.06 3.02 1pisA12 PHE 63 HD2 -0.09 -0.08 -0.04 -0.04 7.28 7.03 1pisA12 PHE 63 HE2 -0.14 0.01 0.13 -0.04 7.38 7.33 1pisA12 PHE 63 HZ -0.21 0.04 0.12 -0.04 7.32 7.22 1pisA12 LEU 64 H 0.11 0.14 0.04 -0.55 8.37 8.11 1pisA12 LEU 64 HA 0.03 0.15 0.65 -0.75 4.35 4.42 1pisA12 LEU 64 HB2 0.03 -0.04 0.18 -0.04 1.64 1.77 1pisA12 LEU 64 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 1pisA12 LEU 64 HG 0.02 0.08 0.03 -0.04 1.64 1.73 1pisA12 LEU 64 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1pisA12 LEU 64 HD23 0.01 0.00 0.02 -0.04 0.89 0.87 1pisA12 VAL 65 H 0.04 0.15 -0.11 -0.55 8.24 7.77 1pisA12 VAL 65 HA 0.32 -0.22 -0.25 -0.75 4.13 3.22 1pisA12 VAL 65 HB 0.05 0.01 0.08 -0.04 2.12 2.22 1pisA12 VAL 65 HG13 0.12 0.01 -0.25 -0.04 0.97 0.82 1pisA12 VAL 65 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 1pisA12 ASP 66 H 0.06 -0.08 -0.15 -0.55 8.40 7.69 1pisA12 ASP 66 HA -0.10 0.15 0.60 -0.75 4.63 4.53 1pisA12 ASP 66 HB2 -0.09 0.16 0.05 -0.04 2.71 2.79 1pisA12 ASP 66 HB3 -0.34 -0.06 0.09 -0.04 2.70 2.35 1pisA12 ASN 67 H -0.35 0.11 0.01 -0.55 8.53 7.75 1pisA12 ASN 67 HA -0.68 0.17 0.38 -0.75 4.76 3.88 1pisA12 ASN 67 HB2 -0.67 -0.02 0.08 -0.04 2.88 2.23 1pisA12 ASN 67 HB3 -0.23 0.18 0.00 -0.04 2.79 2.70 1pisA12 ASN 67 HD21 0.06 -0.01 0.01 -0.04 7.03 7.04 1pisA12 ASN 67 HD22 0.05 0.05 -0.00 -0.04 7.74 7.80 1pisA12 PRO 68 HA -0.28 0.07 0.61 -0.51 4.44 4.33 1pisA12 PRO 68 HB2 -0.17 -0.00 0.01 -0.04 2.28 2.08 1pisA12 PRO 68 HB3 -0.25 0.03 0.05 -0.04 2.02 1.82 1pisA12 PRO 68 HG2 -0.41 0.04 0.13 -0.04 2.03 1.75 1pisA12 PRO 68 HG3 -0.53 0.02 0.04 -0.04 2.03 1.53 1pisA12 PRO 68 HD2 -1.50 0.20 0.02 -0.04 3.68 2.36 1pisA12 PRO 68 HD3 -1.04 -0.00 -0.02 -0.04 3.65 2.55 1pisA12 TYR 69 H -0.10 0.17 0.10 -0.55 8.29 7.91 1pisA12 TYR 69 HA -0.02 0.18 0.60 -0.75 4.56 4.56 1pisA12 TYR 69 HB2 -0.09 -0.16 0.24 -0.04 3.06 3.01 1pisA12 TYR 69 HB3 -0.03 -0.01 0.07 -0.04 2.98 2.98 1pisA12 TYR 69 HD2 -0.43 -0.03 0.04 -0.04 7.15 6.69 1pisA12 TYR 69 HE2 -0.57 0.02 0.02 -0.04 6.85 6.28 1pisA12 THR 70 H -0.06 0.10 0.12 -0.55 8.28 7.89 1pisA12 THR 70 HA -0.70 0.14 0.43 -0.75 4.39 3.51 1pisA12 THR 70 HB -1.07 0.12 0.16 -0.04 4.32 3.49 1pisA12 THR 70 HG23 -0.34 -0.05 0.03 -0.04 1.22 0.82 1pisA12 GLU 71 H -0.14 0.20 0.18 -0.55 8.60 8.28 1pisA12 GLU 71 HA 0.14 0.17 0.71 -0.75 4.29 4.55 1pisA12 GLU 71 HB2 0.02 -0.01 -0.07 -0.04 2.09 1.99 1pisA12 GLU 71 HB3 0.07 0.03 -0.01 -0.04 1.99 2.03 1pisA12 GLU 71 HG2 0.16 0.09 -0.00 -0.04 2.34 2.55 1pisA12 GLU 71 HG3 0.05 -0.11 -0.56 -0.04 2.34 1.68 1pisA12 SER 72 H 0.07 0.21 0.09 -0.55 8.46 8.28 1pisA12 SER 72 HA 0.08 0.20 0.79 -0.75 4.49 4.81 1pisA12 SER 72 HB2 0.07 0.04 0.02 -0.04 3.95 4.04 1pisA12 SER 72 HB3 0.10 0.00 0.19 -0.04 3.93 4.18 1pisA12 TYR 73 H -0.02 0.26 -0.17 -0.55 8.29 7.81 1pisA12 TYR 73 HA 0.05 0.01 0.25 -0.75 4.56 4.12 1pisA12 TYR 73 HB2 0.07 0.05 0.18 -0.04 3.06 3.32 1pisA12 TYR 73 HB3 0.05 0.14 0.30 -0.04 2.98 3.43 1pisA12 TYR 73 HD2 0.06 0.07 -0.21 -0.04 7.15 7.03 1pisA12 TYR 73 HE2 0.06 0.08 -0.20 -0.04 6.85 6.75 1pisA12 SER 74 H 0.19 0.09 0.13 -0.55 8.46 8.33 1pisA12 SER 74 HA 0.17 0.15 0.44 -0.75 4.49 4.50 1pisA12 SER 74 HB2 0.07 -0.01 0.17 -0.04 3.95 4.15 1pisA12 SER 74 HB3 0.09 0.06 0.01 -0.04 3.93 4.05 1pisA12 TYR 75 H -0.02 0.19 0.05 -0.55 8.29 7.95 1pisA12 TYR 75 HA 0.07 -0.05 0.27 -0.75 4.56 4.10 1pisA12 TYR 75 HB2 0.06 0.11 -0.24 -0.04 3.06 2.95 1pisA12 TYR 75 HB3 0.14 0.06 -0.40 -0.04 2.98 2.73 1pisA12 TYR 75 HD2 0.04 -0.05 -0.16 -0.04 7.15 6.94 1pisA12 TYR 75 HE2 0.01 0.01 -0.18 -0.04 6.85 6.66 1pisA12 SER 76 H 0.06 0.18 -0.03 -0.55 8.46 8.12 1pisA12 SER 76 HA -0.20 0.07 0.64 -0.75 4.49 4.24 1pisA12 SER 76 HB2 0.02 -0.16 0.04 -0.04 3.95 3.80 1pisA12 SER 76 HB3 -0.01 0.10 -0.05 -0.04 3.93 3.93 1pisA12 CYS 77 H -0.07 0.13 0.15 -0.55 8.50 8.16 1pisA12 CYS 77 HA 0.10 0.36 0.58 -0.75 4.58 4.86 1pisA12 CYS 77 HB2 0.05 0.05 -0.11 -0.04 2.97 2.93 1pisA12 CYS 77 HB3 0.15 0.13 -0.10 -0.04 2.97 3.11 1pisA12 SER 78 H 0.03 -0.01 -0.36 -0.55 8.46 7.58 1pisA12 SER 78 HA 0.03 0.11 -0.14 -0.75 4.49 3.73 1pisA12 SER 78 HB2 0.00 0.05 0.24 -0.04 3.95 4.20 1pisA12 SER 78 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1pisA12 ASN 79 H 0.01 -0.02 -0.09 -0.55 8.53 7.89 1pisA12 ASN 79 HA 0.01 0.13 0.60 -0.75 4.76 4.74 1pisA12 ASN 79 HB2 0.01 -0.05 0.19 -0.04 2.88 2.98 1pisA12 ASN 79 HB3 0.00 -0.21 0.26 -0.04 2.79 2.79 1pisA12 ASN 79 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 1pisA12 ASN 79 HD22 0.00 -0.00 0.04 -0.04 7.74 7.73 1pisA12 THR 80 H 0.00 0.02 0.14 -0.55 8.28 7.89 1pisA12 THR 80 HA 0.01 0.40 -0.02 -0.75 4.39 4.03 1pisA12 THR 80 HB -0.01 0.02 0.16 -0.04 4.32 4.46 1pisA12 THR 80 HG23 -0.00 0.05 0.14 -0.04 1.22 1.37 1pisA12 GLU 81 H 0.01 0.08 0.16 -0.55 8.60 8.30 1pisA12 GLU 81 HA 0.01 0.09 0.31 -0.75 4.29 3.94 1pisA12 GLU 81 HB2 0.01 0.02 0.12 -0.04 2.09 2.21 1pisA12 GLU 81 HB3 0.02 -0.24 -0.03 -0.04 1.99 1.69 1pisA12 GLU 81 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 1pisA12 GLU 81 HG3 0.02 0.06 -0.08 -0.04 2.34 2.29 1pisA12 ILE 82 H 0.02 0.05 -0.06 -0.55 8.25 7.71 1pisA12 ILE 82 HA 0.19 0.29 0.70 -0.75 4.18 4.60 1pisA12 ILE 82 HB 0.01 -0.05 0.13 -0.04 1.89 1.94 1pisA12 ILE 82 HG12 0.01 -0.10 -0.16 -0.04 1.49 1.20 1pisA12 ILE 82 HG13 -0.06 -0.03 -0.02 -0.04 1.21 1.06 1pisA12 ILE 82 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1pisA12 ILE 82 HD13 0.13 -0.01 -0.21 -0.04 0.88 0.76 1pisA12 THR 83 H 0.18 0.20 0.18 -0.55 8.28 8.29 1pisA12 THR 83 HA 0.04 0.10 0.54 -0.75 4.39 4.32 1pisA12 THR 83 HB 0.03 0.07 -0.28 -0.04 4.32 4.10 1pisA12 THR 83 HG23 0.03 0.05 0.02 -0.04 1.22 1.28 1pisA12 CYS 84 H 0.07 0.32 0.15 -0.55 8.50 8.49 1pisA12 CYS 84 HA 0.16 0.28 0.77 -0.75 4.58 5.03 1pisA12 CYS 84 HB2 0.03 0.02 -0.18 -0.04 2.97 2.80 1pisA12 CYS 84 HB3 0.04 -0.05 -0.02 -0.04 2.97 2.91 1pisA12 ASN 85 H 0.11 0.26 0.05 -0.55 8.53 8.40 1pisA12 ASN 85 HA 0.03 0.10 0.51 -0.75 4.76 4.64 1pisA12 ASN 85 HB2 0.09 -0.09 0.06 -0.04 2.88 2.91 1pisA12 ASN 85 HB3 0.08 -0.03 0.16 -0.04 2.79 2.96 1pisA12 ASN 85 HD21 0.05 0.06 -0.03 -0.04 7.03 7.07 1pisA12 ASN 85 HD22 0.08 -0.10 -0.01 -0.04 7.74 7.67 1pisA12 SER 86 H 0.01 0.14 0.14 -0.55 8.46 8.21 1pisA12 SER 86 HA 0.02 0.09 -0.13 -0.75 4.49 3.72 1pisA12 SER 86 HB2 0.00 0.10 0.14 -0.04 3.95 4.16 1pisA12 SER 86 HB3 0.00 -0.04 0.14 -0.04 3.93 3.99 1pisA12 LYS 87 H 0.02 0.02 -0.04 -0.55 8.42 7.87 1pisA12 LYS 87 HA 0.01 0.11 0.60 -0.75 4.32 4.29 1pisA12 LYS 87 HB2 0.02 0.03 0.02 -0.04 1.87 1.89 1pisA12 LYS 87 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1pisA12 LYS 87 HG2 0.03 -0.09 -0.24 -0.04 1.46 1.12 1pisA12 LYS 87 HG3 0.03 0.01 -0.33 -0.04 1.46 1.12 1pisA12 LYS 87 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 1pisA12 LYS 87 HD3 0.02 0.00 -0.06 -0.04 1.68 1.61 1pisA12 LYS 87 HE2 0.04 -0.04 -0.07 -0.04 2.99 2.87 1pisA12 LYS 87 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.88 1pisA12 ASN 88 H 0.02 0.36 -0.27 -0.55 8.53 8.09 1pisA12 ASN 88 HA 0.03 -0.23 0.29 -0.75 4.76 4.09 1pisA12 ASN 88 HB2 0.02 0.04 -0.18 -0.04 2.88 2.72 1pisA12 ASN 88 HB3 0.01 0.10 -0.14 -0.04 2.79 2.72 1pisA12 ASN 88 HD21 -0.00 0.00 -0.11 -0.04 7.03 6.88 1pisA12 ASN 88 HD22 0.00 0.04 -0.09 -0.04 7.74 7.66 1pisA12 ASN 89 H 0.03 -0.09 -0.01 -0.55 8.53 7.91 1pisA12 ASN 89 HA 0.02 0.27 0.37 -0.75 4.76 4.66 1pisA12 ASN 89 HB2 0.03 0.07 -0.00 -0.04 2.88 2.93 1pisA12 ASN 89 HB3 0.03 -0.18 0.18 -0.04 2.79 2.78 1pisA12 ASN 89 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1pisA12 ASN 89 HD22 0.02 0.11 -0.04 -0.04 7.74 7.78 1pisA12 ALA 90 H 0.02 0.04 0.15 -0.55 8.40 8.07 1pisA12 ALA 90 HA 0.04 0.29 0.85 -0.75 4.34 4.77 1pisA12 ALA 90 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1pisA12 CYS 91 H 0.02 0.15 0.15 -0.55 8.50 8.27 1pisA12 CYS 91 HA 0.04 0.13 0.76 -0.75 4.58 4.76 1pisA12 CYS 91 HB2 -0.04 0.12 0.13 -0.04 2.97 3.14 1pisA12 CYS 91 HB3 -0.06 -0.07 0.01 -0.04 2.97 2.81 1pisA12 GLU 92 H 0.04 0.08 0.08 -0.55 8.60 8.26 1pisA12 GLU 92 HA 0.06 0.19 0.61 -0.75 4.29 4.39 1pisA12 GLU 92 HB2 0.07 0.10 0.20 -0.04 2.09 2.42 1pisA12 GLU 92 HB3 0.04 -0.21 0.12 -0.04 1.99 1.90 1pisA12 GLU 92 HG2 0.05 -0.03 -0.14 -0.04 2.34 2.18 1pisA12 GLU 92 HG3 0.13 0.20 0.20 -0.04 2.34 2.82 1pisA12 ALA 93 H 0.02 -0.02 -0.61 -0.55 8.40 7.25 1pisA12 ALA 93 HA -0.04 0.06 0.41 -0.75 4.34 4.02 1pisA12 ALA 93 HB3 0.02 0.03 -0.27 -0.04 1.41 1.15 1pisA12 PHE 94 H 0.15 0.19 -0.17 -0.55 8.34 7.96 1pisA12 PHE 94 HA -0.02 0.08 0.53 -0.75 4.62 4.46 1pisA12 PHE 94 HB2 -0.02 0.11 0.16 -0.04 3.15 3.36 1pisA12 PHE 94 HB3 -0.01 -0.02 0.21 -0.04 3.06 3.20 1pisA12 PHE 94 HD2 0.01 -0.02 -0.24 -0.04 7.28 6.99 1pisA12 PHE 94 HE2 0.02 0.05 -0.13 -0.04 7.38 7.28 1pisA12 PHE 94 HZ 0.01 0.05 -0.24 -0.04 7.32 7.10 1pisA12 ILE 95 H 0.13 0.34 0.07 -0.55 8.25 8.24 1pisA12 ILE 95 HA 0.25 0.04 0.45 -0.75 4.18 4.17 1pisA12 ILE 95 HB 0.04 0.03 0.03 -0.04 1.89 1.94 1pisA12 ILE 95 HG12 0.04 0.19 0.17 -0.04 1.49 1.85 1pisA12 ILE 95 HG13 0.06 0.16 0.11 -0.04 1.21 1.50 1pisA12 ILE 95 HG23 0.13 0.00 0.03 -0.04 0.93 1.05 1pisA12 ILE 95 HD13 -0.02 -0.03 0.08 -0.04 0.88 0.86 1pisA12 CYS 96 H -0.46 0.31 -0.29 -0.55 8.50 7.52 1pisA12 CYS 96 HA -0.48 -0.01 0.52 -0.75 4.58 3.85 1pisA12 CYS 96 HB2 -0.79 0.02 0.11 -0.04 2.97 2.26 1pisA12 CYS 96 HB3 -0.23 0.03 0.08 -0.04 2.97 2.80 1pisA12 ASN 97 H -0.05 0.47 -0.24 -0.55 8.53 8.16 1pisA12 ASN 97 HA -0.04 0.04 0.51 -0.75 4.76 4.52 1pisA12 ASN 97 HB2 -0.07 0.28 0.21 -0.04 2.88 3.26 1pisA12 ASN 97 HB3 -0.11 0.00 0.04 -0.04 2.79 2.68 1pisA12 ASN 97 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.92 1pisA12 ASN 97 HD22 -0.04 0.05 -0.00 -0.04 7.74 7.70 1pisA12 CYS 98 H 0.08 0.42 -0.14 -0.55 8.50 8.31 1pisA12 CYS 98 HA 0.03 0.03 0.62 -0.75 4.58 4.51 1pisA12 CYS 98 HB2 0.23 0.09 -0.05 -0.04 2.97 3.21 1pisA12 CYS 98 HB3 0.44 0.09 0.04 -0.04 2.97 3.51 1pisA12 ASP 99 H 0.23 0.50 -0.06 -0.55 8.40 8.53 1pisA12 ASP 99 HA -0.14 -0.03 0.43 -0.75 4.63 4.14 1pisA12 ASP 99 HB2 0.41 0.17 0.14 -0.04 2.71 3.39 1pisA12 ASP 99 HB3 0.26 0.11 0.03 -0.04 2.70 3.07 1pisA12 ARG 100 H -0.01 0.27 -0.52 -0.55 8.46 7.65 1pisA12 ARG 100 HA -0.05 0.01 0.61 -0.75 4.34 4.16 1pisA12 ARG 100 HB2 0.00 0.01 -0.17 -0.04 1.90 1.69 1pisA12 ARG 100 HB3 -0.00 0.21 0.06 -0.04 1.80 2.02 1pisA12 ARG 100 HG2 -0.04 0.16 0.14 -0.04 1.67 1.88 1pisA12 ARG 100 HG3 -0.04 -0.09 -0.12 -0.04 1.67 1.38 1pisA12 ARG 100 HD2 -0.00 0.18 0.15 -0.04 3.22 3.51 1pisA12 ARG 100 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 1pisA12 ASN 101 H -0.09 0.42 -0.05 -0.55 8.53 8.26 1pisA12 ASN 101 HA -0.14 -0.02 0.41 -0.75 4.76 4.25 1pisA12 ASN 101 HB2 -0.09 0.13 0.18 -0.04 2.88 3.06 1pisA12 ASN 101 HB3 -0.12 -0.01 0.13 -0.04 2.79 2.75 1pisA12 ASN 101 HD21 -0.07 -0.00 0.01 -0.04 7.03 6.92 1pisA12 ASN 101 HD22 -0.07 0.04 0.03 -0.04 7.74 7.69 1pisA12 ALA 102 H -0.35 0.35 -0.01 -0.55 8.40 7.84 1pisA12 ALA 102 HA -0.92 -0.00 0.39 -0.75 4.34 3.05 1pisA12 ALA 102 HB3 -0.76 0.02 -0.04 -0.04 1.41 0.59 1pisA12 ALA 103 H -0.21 0.29 -0.60 -0.55 8.40 7.33 1pisA12 ALA 103 HA -0.16 -0.02 0.36 -0.75 4.34 3.77 1pisA12 ALA 103 HB3 -0.15 0.06 -0.03 -0.04 1.41 1.24 1pisA12 ILE 104 H -0.14 0.43 0.12 -0.55 8.25 8.11 1pisA12 ILE 104 HA -0.07 0.06 0.50 -0.75 4.18 3.92 1pisA12 ILE 104 HB -0.13 0.12 0.20 -0.04 1.89 2.04 1pisA12 ILE 104 HG12 -0.04 -0.14 0.04 -0.04 1.49 1.31 1pisA12 ILE 104 HG13 -0.05 -0.02 0.07 -0.04 1.21 1.17 1pisA12 ILE 104 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 1pisA12 ILE 104 HD13 -0.05 0.10 -0.16 -0.04 0.88 0.73 1pisA12 CYS 105 H -0.28 0.84 -0.08 -0.55 8.50 8.42 1pisA12 CYS 105 HA -0.12 -0.08 0.47 -0.75 4.58 4.09 1pisA12 CYS 105 HB2 -0.20 0.00 0.05 -0.04 2.97 2.77 1pisA12 CYS 105 HB3 -0.41 0.09 -0.04 -0.04 2.97 2.57 1pisA12 PHE 106 H -0.55 0.50 -0.16 -0.55 8.34 7.58 1pisA12 PHE 106 HA -0.27 0.03 0.79 -0.75 4.62 4.42 1pisA12 PHE 106 HB2 -0.19 0.08 0.00 -0.04 3.15 2.99 1pisA12 PHE 106 HB3 -1.31 -0.08 0.08 -0.04 3.06 1.71 1pisA12 PHE 106 HD2 -0.03 -0.04 -0.08 -0.04 7.28 7.09 1pisA12 PHE 106 HE2 0.14 -0.12 -0.24 -0.04 7.38 7.12 1pisA12 PHE 106 HZ 0.08 -0.06 -0.11 -0.04 7.32 7.19 1pisA12 SER 107 H -0.01 0.33 -0.23 -0.55 8.46 8.00 1pisA12 SER 107 HA 0.04 0.06 0.70 -0.75 4.49 4.54 1pisA12 SER 107 HB2 0.04 0.03 0.19 -0.04 3.95 4.18 1pisA12 SER 107 HB3 -0.00 0.14 0.25 -0.04 3.93 4.27 1pisA12 LYS 108 H -0.04 0.20 0.10 -0.55 8.42 8.12 1pisA12 LYS 108 HA -0.01 0.05 0.55 -0.75 4.32 4.15 1pisA12 LYS 108 HB2 -0.05 -0.00 0.13 -0.04 1.87 1.91 1pisA12 LYS 108 HB3 -0.03 -0.06 0.00 -0.04 1.79 1.66 1pisA12 LYS 108 HG2 -0.03 0.00 -0.03 -0.04 1.46 1.36 1pisA12 LYS 108 HG3 -0.06 0.01 -0.24 -0.04 1.46 1.12 1pisA12 LYS 108 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1pisA12 LYS 108 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 1pisA12 LYS 108 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1pisA12 LYS 108 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1pisA12 ALA 109 H -0.02 0.59 -0.00 -0.55 8.40 8.42 1pisA12 ALA 109 HA -0.00 0.07 0.26 -0.75 4.34 3.91 1pisA12 ALA 109 HB3 -0.01 -0.06 -0.23 -0.04 1.41 1.07 1pisA12 PRO 110 HA 0.05 0.07 0.53 -0.51 4.44 4.58 1pisA12 PRO 110 HB2 0.00 -0.22 0.10 -0.04 2.28 2.12 1pisA12 PRO 110 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1pisA12 PRO 110 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 1pisA12 PRO 110 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1pisA12 PRO 110 HD2 0.00 -0.05 0.13 -0.04 3.68 3.71 1pisA12 PRO 110 HD3 0.00 0.30 0.21 -0.04 3.65 4.12 1pisA12 TYR 111 H 0.16 0.17 0.15 -0.55 8.29 8.21 1pisA12 TYR 111 HA -0.10 0.01 0.42 -0.75 4.56 4.14 1pisA12 TYR 111 HB2 0.06 0.19 0.04 -0.04 3.06 3.31 1pisA12 TYR 111 HB3 0.05 -0.01 0.09 -0.04 2.98 3.08 1pisA12 TYR 111 HD2 0.14 -0.11 -0.02 -0.04 7.15 7.12 1pisA12 TYR 111 HE2 0.30 0.00 -0.03 -0.04 6.85 7.09 1pisA12 ASN 112 H -0.04 0.17 0.10 -0.55 8.53 8.20 1pisA12 ASN 112 HA -0.22 0.12 0.63 -0.75 4.76 4.53 1pisA12 ASN 112 HB2 -0.05 0.09 -0.01 -0.04 2.88 2.87 1pisA12 ASN 112 HB3 -0.14 -0.26 0.14 -0.04 2.79 2.48 1pisA12 ASN 112 HD21 -0.17 -0.13 0.10 -0.04 7.03 6.78 1pisA12 ASN 112 HD22 0.03 0.09 -0.03 -0.04 7.74 7.79 1pisA12 LYS 113 H -0.37 0.31 0.00 -0.55 8.42 7.81 1pisA12 LYS 113 HA -0.30 0.15 0.16 -0.75 4.32 3.58 1pisA12 LYS 113 HB2 -0.16 0.03 0.15 -0.04 1.87 1.84 1pisA12 LYS 113 HB3 -0.34 0.07 0.15 -0.04 1.79 1.64 1pisA12 LYS 113 HG2 -0.20 -0.05 0.11 -0.04 1.46 1.28 1pisA12 LYS 113 HG3 -0.12 0.02 0.11 -0.04 1.46 1.43 1pisA12 LYS 113 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 1pisA12 LYS 113 HD3 -0.09 0.03 0.02 -0.04 1.68 1.59 1pisA12 LYS 113 HE2 -0.66 0.01 -0.21 -0.04 2.99 2.09 1pisA12 LYS 113 HE3 -0.30 0.04 -0.13 -0.04 2.99 2.56 1pisA12 GLU 114 H -0.23 -0.14 -0.25 -0.55 8.60 7.43 1pisA12 GLU 114 HA -0.24 0.28 0.72 -0.75 4.29 4.29 1pisA12 GLU 114 HB2 -1.13 0.01 -0.00 -0.04 2.09 0.92 1pisA12 GLU 114 HB3 -0.40 0.16 -0.04 -0.04 1.99 1.68 1pisA12 GLU 114 HG2 -0.48 -0.27 0.10 -0.04 2.34 1.65 1pisA12 GLU 114 HG3 -0.67 0.04 0.03 -0.04 2.34 1.69 1pisA12 HIS 115 H -0.91 0.13 0.12 -0.55 8.41 7.21 1pisA12 HIS 115 HA 0.07 0.15 0.60 -0.75 4.63 4.70 1pisA12 HIS 115 HB2 -0.03 -0.01 0.15 -0.04 3.26 3.33 1pisA12 HIS 115 HB3 0.05 0.01 0.24 -0.04 3.20 3.46 1pisA12 HIS 115 HD2 -0.37 0.04 -0.03 -0.04 6.97 6.57 1pisA12 HIS 115 HE1 -0.23 0.13 -0.11 -0.04 7.75 7.50 1pisA12 LYS 116 H -0.05 -0.06 -0.56 -0.55 8.42 7.20 1pisA12 LYS 116 HA 0.24 0.12 0.32 -0.75 4.32 4.24 1pisA12 LYS 116 HB2 -0.08 0.09 -0.25 -0.04 1.87 1.59 1pisA12 LYS 116 HB3 -0.05 -0.02 -0.11 -0.04 1.79 1.56 1pisA12 LYS 116 HG2 0.04 0.03 -0.06 -0.04 1.46 1.43 1pisA12 LYS 116 HG3 0.17 0.10 0.12 -0.04 1.46 1.81 1pisA12 LYS 116 HD2 -0.18 0.20 0.18 -0.04 1.69 1.85 1pisA12 LYS 116 HD3 -0.12 -0.10 0.06 -0.04 1.68 1.48 1pisA12 LYS 116 HE2 0.16 0.02 0.05 -0.04 2.99 3.17 1pisA12 LYS 116 HE3 0.18 -0.01 0.04 -0.04 2.99 3.16 1pisA12 ASN 117 H 0.06 0.09 -0.42 -0.55 8.53 7.71 1pisA12 ASN 117 HA 0.08 0.21 0.13 -0.75 4.76 4.42 1pisA12 ASN 117 HB2 0.04 0.05 0.11 -0.04 2.88 3.04 1pisA12 ASN 117 HB3 0.04 0.10 0.04 -0.04 2.79 2.93 1pisA12 ASN 117 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 1pisA12 ASN 117 HD22 0.03 0.05 0.00 -0.04 7.74 7.77 1pisA12 LEU 118 H 0.11 0.33 -0.02 -0.55 8.37 8.24 1pisA12 LEU 118 HA 0.14 0.04 0.09 -0.75 4.35 3.87 1pisA12 LEU 118 HB2 0.23 -0.12 0.17 -0.04 1.64 1.87 1pisA12 LEU 118 HB3 0.16 0.29 0.08 -0.04 1.64 2.13 1pisA12 LEU 118 HG 0.14 -0.07 -0.04 -0.04 1.64 1.64 1pisA12 LEU 118 HD13 0.43 -0.07 0.12 -0.04 0.93 1.37 1pisA12 LEU 118 HD23 0.14 0.06 -0.22 -0.04 0.89 0.83 1pisA12 ASP 119 H 0.19 0.01 0.17 -0.55 8.40 8.21 1pisA12 ASP 119 HA 0.04 0.19 0.56 -0.75 4.63 4.66 1pisA12 ASP 119 HB2 0.23 -0.09 0.14 -0.04 2.71 2.94 1pisA12 ASP 119 HB3 -0.04 -0.03 0.07 -0.04 2.70 2.65 1pisA12 THR 120 H 0.05 0.22 -0.11 -0.55 8.28 7.90 1pisA12 THR 120 HA -0.12 -0.26 -0.16 -0.75 4.39 3.09 1pisA12 THR 120 HB 0.08 -0.07 0.06 -0.04 4.32 4.34 1pisA12 THR 120 HG23 0.03 0.07 0.01 -0.04 1.22 1.29 1pisA12 LYS 121 H -0.05 0.55 0.53 -0.55 8.42 8.89 1pisA12 LYS 121 HA -0.06 0.13 0.55 -0.75 4.32 4.18 1pisA12 LYS 121 HB2 -0.05 0.04 0.22 -0.04 1.87 2.04 1pisA12 LYS 121 HB3 -0.09 0.01 0.19 -0.04 1.79 1.85 1pisA12 LYS 121 HG2 -0.05 0.01 0.06 -0.04 1.46 1.44 1pisA12 LYS 121 HG3 -0.04 0.00 0.04 -0.04 1.46 1.42 1pisA12 LYS 121 HD2 -0.08 0.02 -0.24 -0.04 1.69 1.35 1pisA12 LYS 121 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.54 1pisA12 LYS 121 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.88 1pisA12 LYS 121 HE3 -0.15 -0.05 -0.22 -0.04 2.99 2.52 1pisA12 LYS 122 H -0.26 0.10 -0.14 -0.55 8.42 7.56 1pisA12 LYS 122 HA -0.31 0.16 0.48 -0.75 4.32 3.90 1pisA12 LYS 122 HB2 -0.80 -0.14 0.02 -0.04 1.87 0.91 1pisA12 LYS 122 HB3 -2.49 0.03 -0.05 -0.04 1.79 -0.76 1pisA12 LYS 122 HG2 -0.48 0.02 -0.01 -0.04 1.46 0.95 1pisA12 LYS 122 HG3 -0.29 0.05 -0.02 -0.04 1.46 1.16 1pisA12 LYS 122 HD2 -0.13 0.05 0.01 -0.04 1.69 1.58 1pisA12 LYS 122 HD3 -0.22 0.01 0.02 -0.04 1.68 1.45 1pisA12 LYS 122 HE2 -0.00 0.04 0.05 -0.04 2.99 3.03 1pisA12 LYS 122 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 1pisA12 TYR 123 H -0.23 -0.05 -0.08 -0.55 8.29 7.38 1pisA12 TYR 123 HA -0.05 0.24 0.11 -0.75 4.56 4.10 1pisA12 TYR 123 HB2 -0.08 -0.08 0.09 -0.04 3.06 2.95 1pisA12 TYR 123 HB3 -0.26 -0.02 0.17 -0.04 2.98 2.82 1pisA12 TYR 123 HD2 0.09 0.02 -0.07 -0.04 7.15 7.15 1pisA12 TYR 123 HE2 0.07 0.08 -0.06 -0.04 6.85 6.90 1pisA12 CYS 124 H -0.05 0.23 -0.42 -0.55 8.50 7.70 1pisA12 CYS 124 HA -0.06 0.13 0.49 -0.75 4.58 4.38 1pisA12 CYS 124 HB2 -0.01 -0.18 -0.66 -0.04 2.97 2.08 1pisA12 CYS 124 HB3 -0.03 0.08 -0.09 -0.04 2.97 2.89