============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 8 0.840 11.677 -1.936 3.696 -99.200 -91.000 PHE 9 1.000 14.526 5.152 6.126 -99.200 -91.000 TYR 15 0.840 12.936 5.964 -1.199 -99.200 -91.000 HIS 19 0.900 5.912 -4.555 -4.960 -99.200 -91.000 TRP 31 1.040 -2.921 3.991 -2.645 -99.200 -91.000 TRP6 31 1.020 -3.246 2.734 -0.712 -99.200 -91.000 TYR 41 0.840 -4.725 3.577 6.637 -99.200 -91.000 HIS 56 0.900 -0.196 6.268 -5.419 -99.200 -91.000 TYR 58 0.840 3.370 3.679 -7.462 -99.200 -91.000 TRP 69 1.040 0.182 -1.134 4.859 -99.200 -91.000 TRP6 69 1.020 -2.073 -1.037 4.270 -99.200 -91.000 HIS 71 0.900 -6.965 -1.125 1.589 -99.200 -91.000 TRP 80 1.040 -4.354 -5.064 6.414 -99.200 -91.000 TRP6 80 1.020 -2.214 -4.655 7.184 -99.200 -91.000 TYR 82 0.840 4.030 -6.317 6.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pk2A1 SER 1 HA -0.01 -0.02 0.16 -0.75 4.49 3.86 1pk2A1 SER 1 HB2 -0.01 -0.04 -0.04 -0.04 3.95 3.81 1pk2A1 SER 1 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 1pk2A1 GLU 2 H -0.00 0.06 0.05 -0.55 8.60 8.17 1pk2A1 GLU 2 HA 0.00 0.02 0.31 -0.75 4.29 3.87 1pk2A1 GLU 2 HB2 -0.00 0.00 -0.07 -0.04 2.09 1.97 1pk2A1 GLU 2 HB3 -0.00 0.08 0.08 -0.04 1.99 2.10 1pk2A1 GLU 2 HG2 0.00 0.08 0.09 -0.04 2.34 2.47 1pk2A1 GLU 2 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1pk2A1 GLY 3 H 0.00 0.06 0.20 -0.55 8.43 8.14 1pk2A1 GLY 3 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1pk2A1 GLY 3 HA3 0.01 -0.04 0.32 -0.51 4.01 3.78 1pk2A1 ASN 4 H 0.00 0.31 -0.31 -0.55 8.53 7.99 1pk2A1 ASN 4 HA -0.00 0.08 0.24 -0.75 4.76 4.33 1pk2A1 ASN 4 HB2 0.01 0.05 -0.37 -0.04 2.88 2.53 1pk2A1 ASN 4 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1pk2A1 ASN 4 HD21 0.05 -0.05 0.02 -0.04 7.03 7.01 1pk2A1 ASN 4 HD22 0.05 -0.07 -0.08 -0.04 7.74 7.61 1pk2A1 SER 5 H 0.00 0.04 -0.10 -0.55 8.46 7.86 1pk2A1 SER 5 HA 0.02 0.01 0.35 -0.75 4.49 4.12 1pk2A1 SER 5 HB2 0.00 0.02 0.07 -0.04 3.95 4.01 1pk2A1 SER 5 HB3 0.01 0.03 -0.01 -0.04 3.93 3.92 1pk2A1 ASP 6 H 0.04 0.10 0.25 -0.55 8.40 8.24 1pk2A1 ASP 6 HA 0.09 -0.01 0.37 -0.75 4.63 4.34 1pk2A1 ASP 6 HB2 0.06 -0.01 0.18 -0.04 2.71 2.89 1pk2A1 ASP 6 HB3 0.10 -0.11 0.09 -0.04 2.70 2.74 1pk2A1 CYS 7 H 0.09 0.06 0.16 -0.55 8.50 8.27 1pk2A1 CYS 7 HA 0.15 0.26 0.67 -0.75 4.58 4.90 1pk2A1 CYS 7 HB2 -0.06 -0.29 -0.01 -0.04 2.97 2.57 1pk2A1 CYS 7 HB3 0.00 0.28 -0.22 -0.04 2.97 3.00 1pk2A1 TYR 8 H -0.14 0.16 0.13 -0.55 8.29 7.88 1pk2A1 TYR 8 HA 0.09 0.16 0.68 -0.75 4.56 4.74 1pk2A1 TYR 8 HB2 0.03 -0.05 -0.04 -0.04 3.06 2.96 1pk2A1 TYR 8 HB3 0.09 0.09 -0.32 -0.04 2.98 2.81 1pk2A1 TYR 8 HD2 -0.04 -0.05 -0.56 -0.04 7.15 6.45 1pk2A1 TYR 8 HE2 -0.04 0.29 -0.21 -0.04 6.85 6.85 1pk2A1 PHE 9 H 0.21 0.16 0.16 -0.55 8.34 8.32 1pk2A1 PHE 9 HA -0.20 0.18 0.96 -0.75 4.62 4.80 1pk2A1 PHE 9 HB2 -0.07 0.06 0.07 -0.04 3.15 3.17 1pk2A1 PHE 9 HB3 -0.10 0.05 0.00 -0.04 3.06 2.97 1pk2A1 PHE 9 HD2 -0.01 0.05 -0.01 -0.04 7.28 7.28 1pk2A1 PHE 9 HE2 0.06 -0.00 0.05 -0.04 7.38 7.45 1pk2A1 PHE 9 HZ 0.05 0.02 0.08 -0.04 7.32 7.42 1pk2A1 GLY 10 H -0.03 0.18 0.12 -0.55 8.43 8.16 1pk2A1 GLY 10 HA2 0.02 0.06 0.41 -0.51 4.01 3.98 1pk2A1 GLY 10 HA3 -0.09 0.04 0.42 -0.51 4.01 3.86 1pk2A1 ASN 11 H -0.37 0.22 0.51 -0.55 8.53 8.35 1pk2A1 ASN 11 HA -0.01 0.17 0.57 -0.75 4.76 4.75 1pk2A1 ASN 11 HB2 -0.03 0.40 0.24 -0.04 2.88 3.46 1pk2A1 ASN 11 HB3 -0.02 -0.08 -0.06 -0.04 2.79 2.59 1pk2A1 ASN 11 HD21 -0.01 0.19 -0.01 -0.04 7.03 7.15 1pk2A1 ASN 11 HD22 -0.03 -0.09 0.01 -0.04 7.74 7.59 1pk2A1 GLY 12 H -0.27 0.48 0.14 -0.55 8.43 8.24 1pk2A1 GLY 12 HA2 -0.01 -0.16 0.37 -0.51 4.01 3.71 1pk2A1 GLY 12 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 1pk2A1 SER 13 H -0.27 -0.09 -0.14 -0.55 8.46 7.41 1pk2A1 SER 13 HA -0.03 0.21 0.49 -0.75 4.49 4.40 1pk2A1 SER 13 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 1pk2A1 SER 13 HB3 -0.04 0.08 0.06 -0.04 3.93 3.99 1pk2A1 ALA 14 H 0.14 -0.05 0.09 -0.55 8.40 8.03 1pk2A1 ALA 14 HA 0.06 0.16 0.53 -0.75 4.34 4.33 1pk2A1 ALA 14 HB3 0.17 -0.03 0.07 -0.04 1.41 1.58 1pk2A1 TYR 15 H 0.40 -0.15 -0.10 -0.55 8.29 7.89 1pk2A1 TYR 15 HA 0.08 0.03 0.36 -0.75 4.56 4.27 1pk2A1 TYR 15 HB2 0.31 -0.07 0.10 -0.04 3.06 3.35 1pk2A1 TYR 15 HB3 0.20 -0.08 -0.03 -0.04 2.98 3.04 1pk2A1 TYR 15 HD2 0.09 -0.05 -0.07 -0.04 7.15 7.07 1pk2A1 TYR 15 HE2 0.04 0.00 0.02 -0.04 6.85 6.87 1pk2A1 ARG 16 H -1.06 0.05 0.14 -0.55 8.46 7.04 1pk2A1 ARG 16 HA -0.24 0.24 0.85 -0.75 4.34 4.44 1pk2A1 ARG 16 HB2 -0.45 -0.09 0.16 -0.04 1.90 1.49 1pk2A1 ARG 16 HB3 -0.31 0.07 0.04 -0.04 1.80 1.57 1pk2A1 ARG 16 HG2 -0.16 0.12 -0.01 -0.04 1.67 1.57 1pk2A1 ARG 16 HG3 -0.21 -0.05 0.00 -0.04 1.67 1.36 1pk2A1 ARG 16 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.07 1pk2A1 ARG 16 HD3 -0.18 -0.05 0.03 -0.04 3.22 2.97 1pk2A1 GLY 17 H -0.14 0.25 0.17 -0.55 8.43 8.16 1pk2A1 GLY 17 HA2 0.05 0.08 0.52 -0.51 4.01 4.15 1pk2A1 GLY 17 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1pk2A1 THR 18 H 0.07 0.10 0.16 -0.55 8.28 8.06 1pk2A1 THR 18 HA -0.25 0.20 0.77 -0.75 4.39 4.37 1pk2A1 THR 18 HB 0.08 -0.02 0.09 -0.04 4.32 4.42 1pk2A1 THR 18 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 1pk2A1 HIS 19 H 0.19 -0.01 0.00 -0.55 8.41 8.05 1pk2A1 HIS 19 HA 0.12 0.11 0.57 -0.75 4.63 4.67 1pk2A1 HIS 19 HB2 0.09 0.04 0.01 -0.04 3.26 3.36 1pk2A1 HIS 19 HB3 0.09 0.02 -0.11 -0.04 3.20 3.15 1pk2A1 HIS 19 HD2 0.07 0.03 0.04 -0.04 6.97 7.06 1pk2A1 HIS 19 HE1 0.05 -0.00 -0.08 -0.04 7.75 7.68 1pk2A1 SER 20 H -0.53 0.15 0.08 -0.55 8.46 7.60 1pk2A1 SER 20 HA -0.05 0.12 0.79 -0.75 4.49 4.59 1pk2A1 SER 20 HB2 -0.24 0.09 0.05 -0.04 3.95 3.81 1pk2A1 SER 20 HB3 -0.28 -0.04 -0.26 -0.04 3.93 3.32 1pk2A1 LEU 21 H -0.46 0.17 -0.03 -0.55 8.37 7.51 1pk2A1 LEU 21 HA -0.09 0.09 0.58 -0.75 4.35 4.18 1pk2A1 LEU 21 HB2 -0.16 0.06 -0.17 -0.04 1.64 1.33 1pk2A1 LEU 21 HB3 -0.13 -0.04 -0.09 -0.04 1.64 1.34 1pk2A1 LEU 21 HG 0.01 0.01 0.12 -0.04 1.64 1.74 1pk2A1 LEU 21 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 1pk2A1 LEU 21 HD23 0.10 -0.03 -0.22 -0.04 0.89 0.70 1pk2A1 THR 22 H 0.04 0.51 0.17 -0.55 8.28 8.45 1pk2A1 THR 22 HA 0.16 0.19 0.55 -0.75 4.39 4.55 1pk2A1 THR 22 HB 0.09 -0.06 -0.02 -0.04 4.32 4.28 1pk2A1 THR 22 HG23 0.14 0.03 -0.12 -0.04 1.22 1.23 1pk2A1 GLU 23 H 0.15 0.89 0.23 -0.55 8.60 9.31 1pk2A1 GLU 23 HA 0.10 0.03 0.28 -0.75 4.29 3.95 1pk2A1 GLU 23 HB2 0.06 0.02 -0.06 -0.04 2.09 2.08 1pk2A1 GLU 23 HB3 0.10 0.07 -0.01 -0.04 1.99 2.11 1pk2A1 GLU 23 HG2 0.10 0.19 0.11 -0.04 2.34 2.70 1pk2A1 GLU 23 HG3 0.05 -0.24 -0.00 -0.04 2.34 2.10 1pk2A1 SER 24 H 0.05 -0.14 -0.30 -0.55 8.46 7.52 1pk2A1 SER 24 HA 0.03 0.17 0.41 -0.75 4.49 4.36 1pk2A1 SER 24 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 1pk2A1 SER 24 HB3 0.03 0.12 -0.25 -0.04 3.93 3.78 1pk2A1 GLY 25 H 0.03 -0.07 -0.09 -0.55 8.43 7.76 1pk2A1 GLY 25 HA2 -0.01 0.16 0.57 -0.51 4.01 4.23 1pk2A1 GLY 25 HA3 -0.00 -0.04 0.24 -0.51 4.01 3.69 1pk2A1 ALA 26 H 0.03 0.09 0.10 -0.55 8.40 8.07 1pk2A1 ALA 26 HA 0.01 0.07 0.24 -0.75 4.34 3.90 1pk2A1 ALA 26 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1pk2A1 SER 27 H -0.01 0.10 0.16 -0.55 8.46 8.15 1pk2A1 SER 27 HA -0.05 0.09 0.64 -0.75 4.49 4.42 1pk2A1 SER 27 HB2 -0.08 0.08 0.14 -0.04 3.95 4.05 1pk2A1 SER 27 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.96 1pk2A1 CYS 28 H -0.12 0.24 0.21 -0.55 8.50 8.28 1pk2A1 CYS 28 HA -0.09 0.51 0.70 -0.75 4.58 4.95 1pk2A1 CYS 28 HB2 -0.29 0.14 0.15 -0.04 2.97 2.93 1pk2A1 CYS 28 HB3 -0.40 -0.04 -0.05 -0.04 2.97 2.44 1pk2A1 LEU 29 H -0.09 0.15 -0.00 -0.55 8.37 7.88 1pk2A1 LEU 29 HA -0.15 0.04 0.33 -0.75 4.35 3.81 1pk2A1 LEU 29 HB2 -0.24 -0.02 0.02 -0.04 1.64 1.36 1pk2A1 LEU 29 HB3 -0.17 0.02 -0.06 -0.04 1.64 1.39 1pk2A1 LEU 29 HG -0.06 -0.03 -0.09 -0.04 1.64 1.42 1pk2A1 LEU 29 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.72 1pk2A1 LEU 29 HD23 -0.03 0.05 -0.27 -0.04 0.89 0.60 1pk2A1 PRO 30 HA -0.27 0.14 0.44 -0.51 4.44 4.23 1pk2A1 PRO 30 HB2 -0.06 -0.13 0.01 -0.04 2.28 2.06 1pk2A1 PRO 30 HB3 -0.08 0.07 0.04 -0.04 2.02 2.01 1pk2A1 PRO 30 HG2 -0.07 -0.07 0.10 -0.04 2.03 1.95 1pk2A1 PRO 30 HG3 -0.09 0.09 0.08 -0.04 2.03 2.08 1pk2A1 PRO 30 HD2 -0.11 0.02 0.19 -0.04 3.68 3.73 1pk2A1 PRO 30 HD3 -0.13 0.24 0.21 -0.04 3.65 3.93 1pk2A1 TRP 31 H -0.31 0.50 0.44 -0.55 7.97 8.06 1pk2A1 TRP 31 HA 0.00 0.19 0.51 -0.75 4.62 4.57 1pk2A1 TRP 31 HB2 -0.18 0.12 0.36 -0.04 3.23 3.49 1pk2A1 TRP 31 HB3 -0.08 -0.18 0.08 -0.04 3.23 3.00 1pk2A1 TRP 31 HD1 -0.43 -0.07 -0.05 -0.04 7.22 6.63 1pk2A1 TRP 31 HE1 0.25 0.19 -0.14 -0.04 10.20 10.47 1pk2A1 TRP 31 HE3 0.08 -0.03 0.02 -0.04 7.59 7.62 1pk2A1 TRP 31 HZ2 -0.28 0.05 0.12 -0.04 7.44 7.28 1pk2A1 TRP 31 HZ3 0.16 0.02 -0.03 -0.04 7.13 7.24 1pk2A1 TRP 31 HH2 -0.79 -0.07 0.01 -0.04 7.19 6.29 1pk2A1 ASN 32 H 0.12 0.22 -0.06 -0.55 8.53 8.26 1pk2A1 ASN 32 HA 0.06 -0.03 0.49 -0.75 4.76 4.53 1pk2A1 ASN 32 HB2 0.02 0.05 0.07 -0.04 2.88 2.98 1pk2A1 ASN 32 HB3 0.03 -0.01 0.00 -0.04 2.79 2.77 1pk2A1 ASN 32 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1pk2A1 ASN 32 HD22 0.01 0.03 -0.10 -0.04 7.74 7.64 1pk2A1 SER 33 H 0.03 0.46 -1.02 -0.55 8.46 7.39 1pk2A1 SER 33 HA -0.01 -0.01 0.33 -0.75 4.49 4.03 1pk2A1 SER 33 HB2 -0.06 0.02 0.14 -0.04 3.95 4.01 1pk2A1 SER 33 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.89 1pk2A1 MET 34 H -0.01 0.12 0.17 -0.55 8.47 8.20 1pk2A1 MET 34 HA -0.00 0.18 0.46 -0.75 4.52 4.40 1pk2A1 MET 34 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 1pk2A1 MET 34 HB3 -0.01 0.04 0.04 -0.04 2.03 2.07 1pk2A1 MET 34 HG2 -0.00 0.04 0.04 -0.04 2.63 2.66 1pk2A1 MET 34 HG3 -0.00 0.03 0.05 -0.04 2.56 2.59 1pk2A1 MET 34 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 1pk2A1 ILE 35 H -0.02 0.05 -0.10 -0.55 8.25 7.63 1pk2A1 ILE 35 HA -0.02 0.10 0.33 -0.75 4.18 3.84 1pk2A1 ILE 35 HB -0.05 0.00 -0.04 -0.04 1.89 1.76 1pk2A1 ILE 35 HG12 -0.02 0.05 0.02 -0.04 1.49 1.50 1pk2A1 ILE 35 HG13 -0.02 -0.11 0.06 -0.04 1.21 1.09 1pk2A1 ILE 35 HG23 -0.03 0.01 -0.00 -0.04 0.93 0.87 1pk2A1 ILE 35 HD13 -0.03 0.01 0.00 -0.04 0.88 0.81 1pk2A1 LEU 36 H -0.01 0.14 -1.00 -0.55 8.37 6.95 1pk2A1 LEU 36 HA -0.02 0.15 0.57 -0.75 4.35 4.30 1pk2A1 LEU 36 HB2 0.03 0.20 -0.05 -0.04 1.64 1.78 1pk2A1 LEU 36 HB3 0.06 -0.07 0.02 -0.04 1.64 1.60 1pk2A1 LEU 36 HG -0.08 -0.16 -0.27 -0.04 1.64 1.08 1pk2A1 LEU 36 HD13 0.00 0.06 -0.04 -0.04 0.93 0.91 1pk2A1 LEU 36 HD23 -0.23 -0.01 -0.12 -0.04 0.89 0.49 1pk2A1 ILE 37 H -0.00 0.39 -0.52 -0.55 8.25 7.56 1pk2A1 ILE 37 HA 0.01 -0.06 0.31 -0.75 4.18 3.68 1pk2A1 ILE 37 HB -0.00 0.01 0.08 -0.04 1.89 1.94 1pk2A1 ILE 37 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 1pk2A1 ILE 37 HG13 -0.00 0.08 0.17 -0.04 1.21 1.42 1pk2A1 ILE 37 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1pk2A1 ILE 37 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 1pk2A1 GLY 38 H 0.01 0.08 0.13 -0.55 8.43 8.10 1pk2A1 GLY 38 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.77 1pk2A1 GLY 38 HA3 -0.01 -0.00 0.37 -0.51 4.01 3.86 1pk2A1 LYS 39 H 0.01 0.26 -0.15 -0.55 8.42 7.99 1pk2A1 LYS 39 HA -0.02 0.20 0.82 -0.75 4.32 4.57 1pk2A1 LYS 39 HB2 -0.00 0.10 -0.36 -0.04 1.87 1.57 1pk2A1 LYS 39 HB3 0.03 -0.00 -0.12 -0.04 1.79 1.65 1pk2A1 LYS 39 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.38 1pk2A1 LYS 39 HG3 0.00 -0.07 0.11 -0.04 1.46 1.47 1pk2A1 LYS 39 HD2 -0.00 0.08 -0.02 -0.04 1.69 1.70 1pk2A1 LYS 39 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 1pk2A1 LYS 39 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.95 1pk2A1 LYS 39 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1pk2A1 VAL 40 H -0.04 0.12 0.05 -0.55 8.24 7.83 1pk2A1 VAL 40 HA -0.33 0.03 0.30 -0.75 4.13 3.38 1pk2A1 VAL 40 HB 0.14 -0.13 0.12 -0.04 2.12 2.20 1pk2A1 VAL 40 HG13 -0.49 0.01 -0.07 -0.04 0.97 0.38 1pk2A1 VAL 40 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 1pk2A1 TYR 41 H 0.28 0.09 -0.07 -0.55 8.29 8.04 1pk2A1 TYR 41 HA 0.04 0.18 0.99 -0.75 4.56 5.02 1pk2A1 TYR 41 HB2 0.36 -0.06 0.07 -0.04 3.06 3.39 1pk2A1 TYR 41 HB3 -0.14 0.05 -0.02 -0.04 2.98 2.83 1pk2A1 TYR 41 HD2 0.15 -0.02 -0.03 -0.04 7.15 7.21 1pk2A1 TYR 41 HE2 -0.08 0.01 -0.11 -0.04 6.85 6.63 1pk2A1 THR 42 H 0.10 0.24 0.17 -0.55 8.28 8.24 1pk2A1 THR 42 HA 0.48 0.10 0.64 -0.75 4.39 4.86 1pk2A1 THR 42 HB 0.19 0.32 0.27 -0.04 4.32 5.06 1pk2A1 THR 42 HG23 0.11 0.08 -0.37 -0.04 1.22 0.99 1pk2A1 ALA 43 H 0.18 0.43 -0.31 -0.55 8.40 8.15 1pk2A1 ALA 43 HA -0.07 0.17 0.57 -0.75 4.34 4.25 1pk2A1 ALA 43 HB3 0.00 0.02 -0.13 -0.04 1.41 1.26 1pk2A1 GLN 44 H 0.05 0.17 -0.16 -0.55 8.47 7.99 1pk2A1 GLN 44 HA 0.01 0.19 0.63 -0.75 4.36 4.43 1pk2A1 GLN 44 HB2 0.03 0.06 -0.05 -0.04 2.15 2.14 1pk2A1 GLN 44 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1pk2A1 GLN 44 HG2 0.02 -0.06 -0.16 -0.04 2.40 2.16 1pk2A1 GLN 44 HG3 0.03 0.08 -0.03 -0.04 2.39 2.43 1pk2A1 GLN 44 HE21 0.01 0.46 -0.07 -0.04 6.97 7.32 1pk2A1 GLN 44 HE22 0.00 -0.09 -0.04 -0.04 7.69 7.53 1pk2A1 ASN 45 H 0.02 0.04 -0.67 -0.55 8.53 7.37 1pk2A1 ASN 45 HA 0.00 0.14 0.53 -0.75 4.76 4.68 1pk2A1 ASN 45 HB2 0.03 0.01 0.02 -0.04 2.88 2.90 1pk2A1 ASN 45 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 1pk2A1 ASN 45 HD21 -0.01 0.33 -0.06 -0.04 7.03 7.25 1pk2A1 ASN 45 HD22 -0.04 -0.01 -0.10 -0.04 7.74 7.55 1pk2A1 PRO 46 HA -0.01 0.12 0.34 -0.51 4.44 4.38 1pk2A1 PRO 46 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 1pk2A1 PRO 46 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 1pk2A1 PRO 46 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1pk2A1 PRO 46 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1pk2A1 PRO 46 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 1pk2A1 PRO 46 HD3 -0.00 0.24 0.28 -0.04 3.65 4.12 1pk2A1 SER 47 H -0.01 0.08 -0.66 -0.55 8.46 7.33 1pk2A1 SER 47 HA -0.01 0.19 0.76 -0.75 4.49 4.68 1pk2A1 SER 47 HB2 0.01 0.08 -0.02 -0.04 3.95 3.97 1pk2A1 SER 47 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 1pk2A1 ALA 48 H -0.02 0.71 -0.36 -0.55 8.40 8.19 1pk2A1 ALA 48 HA -0.07 0.09 0.36 -0.75 4.34 3.97 1pk2A1 ALA 48 HB3 -0.05 0.02 0.00 -0.04 1.41 1.35 1pk2A1 GLN 49 H -0.03 0.09 -0.51 -0.55 8.47 7.47 1pk2A1 GLN 49 HA -0.05 0.10 0.38 -0.75 4.36 4.03 1pk2A1 GLN 49 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.11 1pk2A1 GLN 49 HB3 -0.03 0.04 0.00 -0.04 2.02 2.00 1pk2A1 GLN 49 HG2 -0.03 0.03 0.01 -0.04 2.40 2.37 1pk2A1 GLN 49 HG3 -0.02 -0.00 0.01 -0.04 2.39 2.34 1pk2A1 GLN 49 HE21 -0.02 0.02 0.00 -0.04 6.97 6.94 1pk2A1 GLN 49 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1pk2A1 ALA 50 H -0.03 0.08 -0.00 -0.55 8.40 7.91 1pk2A1 ALA 50 HA -0.03 0.05 0.39 -0.75 4.34 4.00 1pk2A1 ALA 50 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1pk2A1 LEU 51 H -0.04 0.58 -0.34 -0.55 8.37 8.03 1pk2A1 LEU 51 HA -0.06 0.00 0.37 -0.75 4.35 3.91 1pk2A1 LEU 51 HB2 -0.15 0.15 0.11 -0.04 1.64 1.70 1pk2A1 LEU 51 HB3 -0.17 -0.12 0.02 -0.04 1.64 1.34 1pk2A1 LEU 51 HG -0.01 -0.08 -0.80 -0.04 1.64 0.71 1pk2A1 LEU 51 HD13 0.08 0.08 0.14 -0.04 0.93 1.19 1pk2A1 LEU 51 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.91 1pk2A1 GLY 52 H -0.14 0.45 -0.39 -0.55 8.43 7.81 1pk2A1 GLY 52 HA2 -0.13 0.06 0.33 -0.51 4.01 3.76 1pk2A1 GLY 52 HA3 -0.19 0.05 0.54 -0.51 4.01 3.91 1pk2A1 LEU 53 H -0.31 0.13 -0.23 -0.55 8.37 7.42 1pk2A1 LEU 53 HA -0.53 0.18 0.49 -0.75 4.35 3.74 1pk2A1 LEU 53 HB2 -0.49 0.07 -0.15 -0.04 1.64 1.03 1pk2A1 LEU 53 HB3 -0.84 -0.23 0.03 -0.04 1.64 0.56 1pk2A1 LEU 53 HG -3.89 0.05 -0.13 -0.04 1.64 -2.37 1pk2A1 LEU 53 HD13 -0.85 -0.00 -0.58 -0.04 0.93 -0.54 1pk2A1 LEU 53 HD23 -0.72 -0.04 -0.26 -0.04 0.89 -0.18 1pk2A1 GLY 54 H -0.61 0.19 0.15 -0.55 8.43 7.61 1pk2A1 GLY 54 HA2 -0.11 0.10 0.31 -0.51 4.01 3.80 1pk2A1 GLY 54 HA3 -0.03 0.13 0.32 -0.51 4.01 3.93 1pk2A1 LYS 55 H 0.01 0.21 0.08 -0.55 8.42 8.17 1pk2A1 LYS 55 HA -0.01 0.01 0.53 -0.75 4.32 4.10 1pk2A1 LYS 55 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 1pk2A1 LYS 55 HB3 0.07 0.03 0.25 -0.04 1.79 2.10 1pk2A1 LYS 55 HG2 0.04 0.00 0.02 -0.04 1.46 1.48 1pk2A1 LYS 55 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1pk2A1 LYS 55 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1pk2A1 LYS 55 HD3 0.02 0.01 0.03 -0.04 1.68 1.71 1pk2A1 LYS 55 HE2 0.03 0.01 0.03 -0.04 2.99 3.01 1pk2A1 LYS 55 HE3 0.04 0.01 0.06 -0.04 2.99 3.06 1pk2A1 HIS 56 H -0.11 0.58 0.35 -0.55 8.41 8.69 1pk2A1 HIS 56 HA 0.01 0.12 0.48 -0.75 4.63 4.49 1pk2A1 HIS 56 HB2 -0.05 -0.14 0.15 -0.04 3.26 3.17 1pk2A1 HIS 56 HB3 0.16 0.20 -0.16 -0.04 3.20 3.37 1pk2A1 HIS 56 HD2 0.18 0.00 -0.36 -0.04 6.97 6.75 1pk2A1 HIS 56 HE1 0.28 0.17 -0.16 -0.04 7.75 7.99 1pk2A1 ASN 57 H -0.10 0.19 0.13 -0.55 8.53 8.21 1pk2A1 ASN 57 HA -0.47 0.12 0.89 -0.75 4.76 4.55 1pk2A1 ASN 57 HB2 -0.26 0.17 0.18 -0.04 2.88 2.93 1pk2A1 ASN 57 HB3 -0.19 -0.07 -0.00 -0.04 2.79 2.48 1pk2A1 ASN 57 HD21 -0.21 0.09 0.09 -0.04 7.03 6.95 1pk2A1 ASN 57 HD22 -0.25 -0.02 -0.01 -0.04 7.74 7.43 1pk2A1 TYR 58 H 0.42 -0.08 -0.10 -0.55 8.29 7.98 1pk2A1 TYR 58 HA 0.00 0.04 0.39 -0.75 4.56 4.24 1pk2A1 TYR 58 HB2 -0.13 -0.10 -0.04 -0.04 3.06 2.74 1pk2A1 TYR 58 HB3 -0.02 0.24 -0.06 -0.04 2.98 3.09 1pk2A1 TYR 58 HD2 -0.58 0.03 -0.28 -0.04 7.15 6.29 1pk2A1 TYR 58 HE2 -0.07 0.11 -0.01 -0.04 6.85 6.84 1pk2A1 CYS 59 H 0.21 0.62 0.31 -0.55 8.50 9.10 1pk2A1 CYS 59 HA 0.15 0.10 0.70 -0.75 4.58 4.77 1pk2A1 CYS 59 HB2 0.10 -0.02 -0.09 -0.04 2.97 2.92 1pk2A1 CYS 59 HB3 0.05 0.13 -0.44 -0.04 2.97 2.67 1pk2A1 ARG 60 H -0.27 0.51 0.27 -0.55 8.46 8.43 1pk2A1 ARG 60 HA -0.13 0.19 0.79 -0.75 4.34 4.43 1pk2A1 ARG 60 HB2 -0.52 -0.07 -0.10 -0.04 1.90 1.17 1pk2A1 ARG 60 HB3 -0.28 0.07 0.07 -0.04 1.80 1.62 1pk2A1 ARG 60 HG2 0.15 -0.12 -0.92 -0.04 1.67 0.75 1pk2A1 ARG 60 HG3 -0.39 -0.03 -0.32 -0.04 1.67 0.90 1pk2A1 ARG 60 HD2 -0.07 0.13 0.10 -0.04 3.22 3.35 1pk2A1 ARG 60 HD3 0.03 -0.14 -0.22 -0.04 3.22 2.86 1pk2A1 ASN 61 H -0.16 0.34 0.10 -0.55 8.53 8.26 1pk2A1 ASN 61 HA 0.20 0.04 0.89 -0.75 4.76 5.13 1pk2A1 ASN 61 HB2 -0.02 0.23 0.13 -0.04 2.88 3.17 1pk2A1 ASN 61 HB3 0.07 -0.22 0.16 -0.04 2.79 2.77 1pk2A1 ASN 61 HD21 0.38 0.29 -1.27 -0.04 7.03 6.39 1pk2A1 ASN 61 HD22 0.67 -0.11 -0.09 -0.04 7.74 8.17 1pk2A1 PRO 62 HA -0.22 0.29 0.39 -0.51 4.44 4.38 1pk2A1 PRO 62 HB2 -1.55 -0.05 -0.09 -0.04 2.28 0.55 1pk2A1 PRO 62 HB3 -0.51 0.12 0.19 -0.04 2.02 1.79 1pk2A1 PRO 62 HG2 -0.78 -0.06 -0.03 -0.04 2.03 1.11 1pk2A1 PRO 62 HG3 -0.72 0.09 -0.02 -0.04 2.03 1.35 1pk2A1 PRO 62 HD2 -0.26 0.12 -0.12 -0.04 3.68 3.38 1pk2A1 PRO 62 HD3 -0.51 0.03 -0.55 -0.04 3.65 2.58 1pk2A1 ASP 63 H -0.02 0.01 -0.38 -0.55 8.40 7.46 1pk2A1 ASP 63 HA -0.01 0.18 0.62 -0.75 4.63 4.67 1pk2A1 ASP 63 HB2 -0.07 -0.03 -0.15 -0.04 2.71 2.43 1pk2A1 ASP 63 HB3 -0.04 0.02 0.03 -0.04 2.70 2.66 1pk2A1 GLY 64 H 0.03 0.21 -0.36 -0.55 8.43 7.76 1pk2A1 GLY 64 HA2 0.02 0.12 0.32 -0.51 4.01 3.95 1pk2A1 GLY 64 HA3 0.02 0.09 0.67 -0.51 4.01 4.27 1pk2A1 ASP 65 H 0.13 -0.15 -0.08 -0.55 8.40 7.76 1pk2A1 ASP 65 HA 0.12 0.09 0.30 -0.75 4.63 4.38 1pk2A1 ASP 65 HB2 0.24 -0.08 0.02 -0.04 2.71 2.85 1pk2A1 ASP 65 HB3 0.45 0.03 -0.05 -0.04 2.70 3.09 1pk2A1 ALA 66 H 0.29 0.01 0.05 -0.55 8.40 8.20 1pk2A1 ALA 66 HA 0.00 0.14 0.48 -0.75 4.34 4.21 1pk2A1 ALA 66 HB3 -0.26 -0.00 0.18 -0.04 1.41 1.28 1pk2A1 LYS 67 H -0.31 -0.00 0.08 -0.55 8.42 7.63 1pk2A1 LYS 67 HA -0.62 0.22 0.54 -0.75 4.32 3.70 1pk2A1 LYS 67 HB2 -0.40 0.09 -0.01 -0.04 1.87 1.51 1pk2A1 LYS 67 HB3 -0.60 -0.02 0.03 -0.04 1.79 1.16 1pk2A1 LYS 67 HG2 0.06 -0.14 0.09 -0.04 1.46 1.43 1pk2A1 LYS 67 HG3 0.02 0.18 -0.00 -0.04 1.46 1.62 1pk2A1 LYS 67 HD2 -0.47 -0.07 0.11 -0.04 1.69 1.22 1pk2A1 LYS 67 HD3 -0.61 -0.07 0.06 -0.04 1.68 1.02 1pk2A1 LYS 67 HE2 -0.02 0.13 0.04 -0.04 2.99 3.10 1pk2A1 LYS 67 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1pk2A1 PRO 68 HA 0.05 -0.00 -0.13 -0.51 4.44 3.85 1pk2A1 PRO 68 HB2 0.01 -0.00 -0.26 -0.04 2.28 1.99 1pk2A1 PRO 68 HB3 -0.06 -0.01 -0.12 -0.04 2.02 1.79 1pk2A1 PRO 68 HG2 -0.02 -0.09 -0.01 -0.04 2.03 1.86 1pk2A1 PRO 68 HG3 -0.04 0.25 0.07 -0.04 2.03 2.26 1pk2A1 PRO 68 HD2 -0.43 -0.03 0.04 -0.04 3.68 3.22 1pk2A1 PRO 68 HD3 -0.25 0.43 -0.02 -0.04 3.65 3.78 1pk2A1 TRP 69 H -0.02 0.30 0.15 -0.55 7.97 7.85 1pk2A1 TRP 69 HA 0.20 -0.08 0.84 -0.75 4.62 4.83 1pk2A1 TRP 69 HB2 0.34 0.05 -0.10 -0.04 3.23 3.48 1pk2A1 TRP 69 HB3 0.31 -0.05 -0.06 -0.04 3.23 3.39 1pk2A1 TRP 69 HD1 0.12 0.00 0.06 -0.04 7.22 7.36 1pk2A1 TRP 69 HE1 -0.23 -0.28 0.05 -0.04 10.20 9.70 1pk2A1 TRP 69 HE3 0.41 0.03 -0.16 -0.04 7.59 7.84 1pk2A1 TRP 69 HZ2 -0.60 -0.02 -0.08 -0.04 7.44 6.70 1pk2A1 TRP 69 HZ3 -0.22 -0.03 -0.29 -0.04 7.13 6.55 1pk2A1 TRP 69 HH2 -0.20 -0.02 -0.08 -0.04 7.19 6.86 1pk2A1 CYS 70 H 0.80 0.46 0.21 -0.55 8.50 9.42 1pk2A1 CYS 70 HA -0.45 0.07 0.44 -0.75 4.58 3.89 1pk2A1 CYS 70 HB2 -0.26 0.05 0.07 -0.04 2.97 2.78 1pk2A1 CYS 70 HB3 -0.04 0.13 -0.29 -0.04 2.97 2.72 1pk2A1 HIS 71 H -0.00 0.17 0.17 -0.55 8.41 8.21 1pk2A1 HIS 71 HA 0.49 0.18 0.69 -0.75 4.63 5.24 1pk2A1 HIS 71 HB2 -0.09 -0.10 0.20 -0.04 3.26 3.24 1pk2A1 HIS 71 HB3 0.10 0.03 0.09 -0.04 3.20 3.37 1pk2A1 HIS 71 HD2 0.03 0.08 0.07 -0.04 6.97 7.11 1pk2A1 HIS 71 HE1 0.21 -0.06 0.01 -0.04 7.75 7.87 1pk2A1 VAL 72 H 0.30 0.63 0.11 -0.55 8.24 8.73 1pk2A1 VAL 72 HA 0.06 0.35 0.63 -0.75 4.13 4.43 1pk2A1 VAL 72 HB 0.04 0.08 -0.32 -0.04 2.12 1.88 1pk2A1 VAL 72 HG13 0.08 0.03 -0.40 -0.04 0.97 0.64 1pk2A1 VAL 72 HG23 0.08 -0.06 -0.33 -0.04 0.95 0.59 1pk2A1 LEU 73 H 0.02 0.18 0.07 -0.55 8.37 8.10 1pk2A1 LEU 73 HA 0.03 0.12 0.93 -0.75 4.35 4.67 1pk2A1 LEU 73 HB2 -0.00 -0.05 0.05 -0.04 1.64 1.60 1pk2A1 LEU 73 HB3 0.00 -0.00 0.12 -0.04 1.64 1.72 1pk2A1 LEU 73 HG 0.01 0.12 0.04 -0.04 1.64 1.77 1pk2A1 LEU 73 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1pk2A1 LEU 73 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 1pk2A1 LYS 74 H 0.02 0.67 0.29 -0.55 8.42 8.85 1pk2A1 LYS 74 HA 0.00 0.21 0.83 -0.75 4.32 4.61 1pk2A1 LYS 74 HB2 0.01 0.02 -0.17 -0.04 1.87 1.69 1pk2A1 LYS 74 HB3 0.00 0.01 -0.07 -0.04 1.79 1.70 1pk2A1 LYS 74 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1pk2A1 LYS 74 HG3 -0.01 0.08 0.08 -0.04 1.46 1.57 1pk2A1 LYS 74 HD2 -0.01 -0.03 -0.20 -0.04 1.69 1.41 1pk2A1 LYS 74 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.54 1pk2A1 LYS 74 HE2 -0.01 0.14 -0.05 -0.04 2.99 3.02 1pk2A1 LYS 74 HE3 -0.04 -0.09 -0.08 -0.04 2.99 2.74 1pk2A1 ASN 75 H -0.00 0.15 0.11 -0.55 8.53 8.23 1pk2A1 ASN 75 HA -0.00 0.03 0.40 -0.75 4.76 4.43 1pk2A1 ASN 75 HB2 -0.00 0.01 0.20 -0.04 2.88 3.04 1pk2A1 ASN 75 HB3 -0.00 0.03 0.08 -0.04 2.79 2.86 1pk2A1 ASN 75 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 1pk2A1 ASN 75 HD22 -0.00 0.02 0.04 -0.04 7.74 7.75 1pk2A1 ARG 76 H 0.00 0.20 0.34 -0.55 8.46 8.45 1pk2A1 ARG 76 HA 0.00 -0.01 0.35 -0.75 4.34 3.92 1pk2A1 ARG 76 HB2 0.00 -0.08 -0.40 -0.04 1.90 1.39 1pk2A1 ARG 76 HB3 0.00 0.05 0.14 -0.04 1.80 1.95 1pk2A1 ARG 76 HG2 0.00 -0.00 0.12 -0.04 1.67 1.75 1pk2A1 ARG 76 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 1pk2A1 ARG 76 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 1pk2A1 ARG 76 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1pk2A1 ARG 77 H 0.01 0.25 -0.99 -0.55 8.46 7.18 1pk2A1 ARG 77 HA 0.02 0.14 0.80 -0.75 4.34 4.54 1pk2A1 ARG 77 HB2 0.01 0.10 -0.20 -0.04 1.90 1.77 1pk2A1 ARG 77 HB3 0.01 -0.10 -0.17 -0.04 1.80 1.50 1pk2A1 ARG 77 HG2 0.03 0.20 0.05 -0.04 1.67 1.91 1pk2A1 ARG 77 HG3 0.02 -0.02 0.10 -0.04 1.67 1.73 1pk2A1 ARG 77 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1pk2A1 ARG 77 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1pk2A1 LEU 78 H 0.04 0.14 0.15 -0.55 8.37 8.15 1pk2A1 LEU 78 HA 0.06 0.11 0.83 -0.75 4.35 4.60 1pk2A1 LEU 78 HB2 0.04 -0.01 0.09 -0.04 1.64 1.73 1pk2A1 LEU 78 HB3 0.09 0.00 0.07 -0.04 1.64 1.76 1pk2A1 LEU 78 HG 0.15 -0.05 0.25 -0.04 1.64 1.95 1pk2A1 LEU 78 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 1pk2A1 LEU 78 HD23 0.16 0.01 -0.00 -0.04 0.89 1.01 1pk2A1 THR 79 H 0.16 0.43 0.39 -0.55 8.28 8.72 1pk2A1 THR 79 HA 0.19 0.13 0.54 -0.75 4.39 4.50 1pk2A1 THR 79 HB -0.02 -0.13 0.02 -0.04 4.32 4.16 1pk2A1 THR 79 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.12 1pk2A1 TRP 80 H -0.15 0.21 0.09 -0.55 7.97 7.57 1pk2A1 TRP 80 HA 0.18 0.15 0.58 -0.75 4.62 4.77 1pk2A1 TRP 80 HB2 0.14 0.02 -0.18 -0.04 3.23 3.18 1pk2A1 TRP 80 HB3 0.11 0.12 -0.16 -0.04 3.23 3.26 1pk2A1 TRP 80 HD1 -0.07 -0.03 -0.21 -0.04 7.22 6.87 1pk2A1 TRP 80 HE1 -0.19 0.02 -0.03 -0.04 10.20 9.97 1pk2A1 TRP 80 HE3 -0.55 0.06 -0.41 -0.04 7.59 6.65 1pk2A1 TRP 80 HZ2 -0.32 0.02 -0.02 -0.04 7.44 7.07 1pk2A1 TRP 80 HZ3 -1.01 -0.01 -0.14 -0.04 7.13 5.93 1pk2A1 TRP 80 HH2 -0.53 -0.00 -0.04 -0.04 7.19 6.57 1pk2A1 GLU 81 H 0.27 0.47 0.21 -0.55 8.60 9.00 1pk2A1 GLU 81 HA -0.62 0.21 0.93 -0.75 4.29 4.06 1pk2A1 GLU 81 HB2 -0.04 -0.07 -0.02 -0.04 2.09 1.92 1pk2A1 GLU 81 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1pk2A1 GLU 81 HG2 -0.15 -0.01 -0.00 -0.04 2.34 2.14 1pk2A1 GLU 81 HG3 -0.42 0.05 0.13 -0.04 2.34 2.07 1pk2A1 TYR 82 H -0.22 0.11 0.17 -0.55 8.29 7.80 1pk2A1 TYR 82 HA 0.32 0.12 0.43 -0.75 4.56 4.68 1pk2A1 TYR 82 HB2 0.04 -0.08 0.16 -0.04 3.06 3.13 1pk2A1 TYR 82 HB3 0.08 0.16 0.03 -0.04 2.98 3.20 1pk2A1 TYR 82 HD2 0.10 0.17 0.06 -0.04 7.15 7.45 1pk2A1 TYR 82 HE2 0.06 -0.05 0.04 -0.04 6.85 6.87 1pk2A1 CYS 83 H 0.35 0.38 0.12 -0.55 8.50 8.79 1pk2A1 CYS 83 HA 0.23 0.04 0.65 -0.75 4.58 4.74 1pk2A1 CYS 83 HB2 0.20 0.06 0.12 -0.04 2.97 3.30 1pk2A1 CYS 83 HB3 0.22 -0.00 -0.03 -0.04 2.97 3.11 1pk2A1 ASP 84 H 0.40 0.53 0.09 -0.55 8.40 8.87 1pk2A1 ASP 84 HA 0.06 0.07 0.45 -0.75 4.63 4.45 1pk2A1 ASP 84 HB2 0.17 0.03 -0.09 -0.04 2.71 2.78 1pk2A1 ASP 84 HB3 -0.16 -0.02 0.15 -0.04 2.70 2.63 1pk2A1 VAL 85 H 0.05 0.62 -0.10 -0.55 8.24 8.27 1pk2A1 VAL 85 HA -0.06 0.19 0.70 -0.75 4.13 4.20 1pk2A1 VAL 85 HB -0.00 -0.06 0.03 -0.04 2.12 2.04 1pk2A1 VAL 85 HG13 0.20 -0.01 -0.24 -0.04 0.97 0.87 1pk2A1 VAL 85 HG23 0.11 0.00 -0.24 -0.04 0.95 0.78 1pk2A1 PRO 86 HA 0.04 -0.08 0.35 -0.51 4.44 4.24 1pk2A1 PRO 86 HB2 0.02 0.10 0.02 -0.04 2.28 2.38 1pk2A1 PRO 86 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 1pk2A1 PRO 86 HG2 0.01 0.13 0.06 -0.04 2.03 2.19 1pk2A1 PRO 86 HG3 -0.03 -0.06 0.07 -0.04 2.03 1.97 1pk2A1 PRO 86 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 1pk2A1 PRO 86 HD3 -0.14 0.41 0.25 -0.04 3.65 4.12 1pk2A1 SER 87 H 0.09 0.06 0.27 -0.55 8.46 8.34 1pk2A1 SER 87 HA -0.36 -0.05 0.46 -0.75 4.49 3.78 1pk2A1 SER 87 HB2 0.02 0.07 0.17 -0.04 3.95 4.17 1pk2A1 SER 87 HB3 -0.06 -0.01 0.06 -0.04 3.93 3.88 1pk2A1 CYS 88 H -0.34 0.23 0.26 -0.55 8.50 8.11 1pk2A1 CYS 88 HA -0.07 0.24 0.59 -0.75 4.58 4.58 1pk2A1 CYS 88 HB2 -0.11 -0.04 -0.09 -0.04 2.97 2.69 1pk2A1 CYS 88 HB3 -0.08 0.03 0.01 -0.04 2.97 2.89 1pk2A1 SER 89 H -0.15 -0.00 -0.07 -0.55 8.46 7.68 1pk2A1 SER 89 HA -0.07 -0.02 0.35 -0.75 4.49 4.00 1pk2A1 SER 89 HB2 -0.04 0.26 -0.22 -0.04 3.95 3.90 1pk2A1 SER 89 HB3 -0.03 -0.00 0.03 -0.04 3.93 3.88 1pk2A1 THR 90 H -0.04 0.57 0.33 -0.55 8.28 8.59 1pk2A1 THR 90 HA -0.03 0.15 0.51 -0.75 4.39 4.26 1pk2A1 THR 90 HB -0.02 0.01 0.03 -0.04 4.32 4.30 1pk2A1 THR 90 HG23 -0.02 0.00 0.04 -0.04 1.22 1.19