============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 6 1.040 3.327 9.974 21.844 -99.200 -91.000 TRP6 6 1.020 5.384 10.733 22.733 -99.200 -91.000 PHE 14 1.000 9.719 13.557 24.600 -99.200 -91.000 TYR 24 0.840 14.436 23.302 26.377 -99.200 -91.000 PHE 28 1.000 9.068 21.139 21.660 -99.200 -91.000 HIS 45 0.900 12.300 21.525 10.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pk1A1 PRO 12 HA 0.08 -0.04 0.18 -0.51 4.44 4.15 1pk1A1 PRO 12 HB2 0.21 0.03 -0.12 -0.04 2.28 2.36 1pk1A1 PRO 12 HB3 0.10 -0.04 0.02 -0.04 2.02 2.06 1pk1A1 PRO 12 HG2 0.26 -0.02 -0.06 -0.04 2.03 2.17 1pk1A1 PRO 12 HG3 0.07 -0.04 -0.03 -0.04 2.03 1.99 1pk1A1 PRO 12 HD2 0.09 -0.01 0.01 -0.04 3.68 3.73 1pk1A1 PRO 12 HD3 0.06 -0.02 0.02 -0.04 3.65 3.66 1pk1A1 PRO 13 HA -0.08 0.17 0.47 -0.51 4.44 4.49 1pk1A1 PRO 13 HB2 -0.06 -0.13 -0.01 -0.04 2.28 2.05 1pk1A1 PRO 13 HB3 -0.07 0.09 0.11 -0.04 2.02 2.11 1pk1A1 PRO 13 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 1pk1A1 PRO 13 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1pk1A1 PRO 13 HD2 0.05 0.05 0.13 -0.04 3.68 3.87 1pk1A1 PRO 13 HD3 0.04 0.14 0.16 -0.04 3.65 3.95 1pk1A1 ILE 14 H -0.41 0.24 0.15 -0.55 8.25 7.69 1pk1A1 ILE 14 HA -2.29 0.11 0.38 -0.75 4.18 1.62 1pk1A1 ILE 14 HB -0.54 0.00 0.08 -0.04 1.89 1.39 1pk1A1 ILE 14 HG12 -2.08 0.02 0.01 -0.04 1.49 -0.60 1pk1A1 ILE 14 HG13 -0.68 0.03 0.04 -0.04 1.21 0.57 1pk1A1 ILE 14 HG23 -0.82 0.02 -0.06 -0.04 0.93 0.02 1pk1A1 ILE 14 HD13 -0.60 0.02 -0.01 -0.04 0.88 0.25 1pk1A1 SER 15 H -0.23 0.10 -0.27 -0.55 8.46 7.51 1pk1A1 SER 15 HA -0.11 0.04 0.12 -0.75 4.49 3.79 1pk1A1 SER 15 HB2 -0.05 0.02 0.03 -0.04 3.95 3.91 1pk1A1 SER 15 HB3 -0.09 0.04 0.04 -0.04 3.93 3.87 1pk1A1 SER 16 H -0.03 0.47 -0.72 -0.55 8.46 7.64 1pk1A1 SER 16 HA 0.06 0.14 0.75 -0.75 4.49 4.68 1pk1A1 SER 16 HB2 0.09 -0.05 0.08 -0.04 3.95 4.03 1pk1A1 SER 16 HB3 0.05 -0.06 -0.02 -0.04 3.93 3.86 1pk1A1 TRP 17 H 0.19 0.54 -0.14 -0.55 7.97 8.01 1pk1A1 TRP 17 HA -0.01 0.01 0.45 -0.75 4.62 4.31 1pk1A1 TRP 17 HB2 -0.02 0.08 0.21 -0.04 3.23 3.46 1pk1A1 TRP 17 HB3 -0.01 -0.04 -0.02 -0.04 3.23 3.13 1pk1A1 TRP 17 HD1 -0.03 -0.04 -0.20 -0.04 7.22 6.91 1pk1A1 TRP 17 HE1 -0.05 0.25 -0.22 -0.04 10.20 10.14 1pk1A1 TRP 17 HE3 -0.07 -0.06 -0.15 -0.04 7.59 7.26 1pk1A1 TRP 17 HZ2 -0.13 0.07 -0.05 -0.04 7.44 7.29 1pk1A1 TRP 17 HZ3 -0.75 0.01 -0.06 -0.04 7.13 6.29 1pk1A1 TRP 17 HH2 -0.59 0.04 -0.04 -0.04 7.19 6.56 1pk1A1 SER 18 H 0.10 0.07 0.23 -0.55 8.46 8.31 1pk1A1 SER 18 HA 0.09 0.22 0.66 -0.75 4.49 4.71 1pk1A1 SER 18 HB2 0.04 -0.00 0.22 -0.04 3.95 4.17 1pk1A1 SER 18 HB3 0.04 0.19 0.17 -0.04 3.93 4.28 1pk1A1 VAL 19 H 0.06 0.22 0.17 -0.55 8.24 8.14 1pk1A1 VAL 19 HA 0.12 0.37 0.41 -0.75 4.13 4.28 1pk1A1 VAL 19 HB 0.05 -0.04 0.09 -0.04 2.12 2.18 1pk1A1 VAL 19 HG13 0.08 0.04 -0.14 -0.04 0.97 0.90 1pk1A1 VAL 19 HG23 0.07 0.02 -0.27 -0.04 0.95 0.72 1pk1A1 ASP 20 H 0.03 0.06 -0.11 -0.55 8.40 7.83 1pk1A1 ASP 20 HA 0.02 0.13 0.42 -0.75 4.63 4.44 1pk1A1 ASP 20 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.68 1pk1A1 ASP 20 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.70 1pk1A1 ASP 21 H -0.02 -0.00 -0.27 -0.55 8.40 7.56 1pk1A1 ASP 21 HA -0.24 0.10 0.40 -0.75 4.63 4.13 1pk1A1 ASP 21 HB2 -0.06 0.05 0.13 -0.04 2.71 2.79 1pk1A1 ASP 21 HB3 -0.87 0.11 0.00 -0.04 2.70 1.90 1pk1A1 VAL 22 H 0.11 0.41 -0.30 -0.55 8.24 7.92 1pk1A1 VAL 22 HA 0.36 0.04 0.37 -0.75 4.13 4.15 1pk1A1 VAL 22 HB 0.21 0.22 0.15 -0.04 2.12 2.66 1pk1A1 VAL 22 HG13 0.30 -0.02 -0.18 -0.04 0.97 1.03 1pk1A1 VAL 22 HG23 0.37 0.02 -0.31 -0.04 0.95 0.99 1pk1A1 SER 23 H 0.07 0.54 -0.14 -0.55 8.46 8.38 1pk1A1 SER 23 HA 0.02 -0.02 0.38 -0.75 4.49 4.12 1pk1A1 SER 23 HB2 0.01 0.10 0.16 -0.04 3.95 4.18 1pk1A1 SER 23 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 1pk1A1 ASN 24 H -0.04 0.51 -0.23 -0.55 8.53 8.23 1pk1A1 ASN 24 HA -0.05 -0.00 0.40 -0.75 4.76 4.35 1pk1A1 ASN 24 HB2 -0.13 0.10 0.11 -0.04 2.88 2.93 1pk1A1 ASN 24 HB3 -0.08 -0.02 0.01 -0.04 2.79 2.66 1pk1A1 ASN 24 HD21 -0.07 -0.09 -0.09 -0.04 7.03 6.74 1pk1A1 ASN 24 HD22 -0.13 -0.02 -0.03 -0.04 7.74 7.52 1pk1A1 PHE 25 H 0.03 0.49 -0.16 -0.55 8.34 8.15 1pk1A1 PHE 25 HA -0.08 0.02 0.33 -0.75 4.62 4.14 1pk1A1 PHE 25 HB2 -0.18 -0.02 0.08 -0.04 3.15 2.99 1pk1A1 PHE 25 HB3 0.04 0.10 0.20 -0.04 3.06 3.35 1pk1A1 PHE 25 HD2 0.12 -0.00 -0.03 -0.04 7.28 7.32 1pk1A1 PHE 25 HE2 0.09 0.00 -0.07 -0.04 7.38 7.36 1pk1A1 PHE 25 HZ 0.07 -0.02 -0.09 -0.04 7.32 7.24 1pk1A1 ILE 26 H -0.10 0.60 -0.14 -0.55 8.25 8.06 1pk1A1 ILE 26 HA -0.59 0.07 0.40 -0.75 4.18 3.30 1pk1A1 ILE 26 HB -0.26 0.04 0.10 -0.04 1.89 1.73 1pk1A1 ILE 26 HG12 -0.32 0.17 0.01 -0.04 1.49 1.31 1pk1A1 ILE 26 HG13 -1.67 -0.05 -0.08 -0.04 1.21 -0.63 1pk1A1 ILE 26 HG23 -0.22 -0.01 -0.35 -0.04 0.93 0.31 1pk1A1 ILE 26 HD13 -0.63 -0.00 -0.07 -0.04 0.88 0.14 1pk1A1 ARG 27 H -0.12 0.65 0.02 -0.55 8.46 8.45 1pk1A1 ARG 27 HA -0.12 -0.14 0.41 -0.75 4.34 3.74 1pk1A1 ARG 27 HB2 -0.06 0.00 0.16 -0.04 1.90 1.97 1pk1A1 ARG 27 HB3 -0.07 0.08 0.07 -0.04 1.80 1.84 1pk1A1 ARG 27 HG2 -0.07 0.07 0.02 -0.04 1.67 1.65 1pk1A1 ARG 27 HG3 -0.06 -0.15 0.08 -0.04 1.67 1.50 1pk1A1 ARG 27 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1pk1A1 ARG 27 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1pk1A1 GLU 28 H -0.13 0.43 -0.43 -0.55 8.60 7.92 1pk1A1 GLU 28 HA -0.08 0.07 0.60 -0.75 4.29 4.13 1pk1A1 GLU 28 HB2 -0.07 0.13 0.04 -0.04 2.09 2.15 1pk1A1 GLU 28 HB3 -0.05 -0.09 0.10 -0.04 1.99 1.92 1pk1A1 GLU 28 HG2 -0.05 -0.06 -0.03 -0.04 2.34 2.16 1pk1A1 GLU 28 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 1pk1A1 LEU 29 H -0.22 0.34 -0.35 -0.55 8.37 7.60 1pk1A1 LEU 29 HA -0.14 0.01 0.47 -0.75 4.35 3.93 1pk1A1 LEU 29 HB2 -0.44 0.05 0.20 -0.04 1.64 1.42 1pk1A1 LEU 29 HB3 -0.16 -0.01 0.15 -0.04 1.64 1.58 1pk1A1 LEU 29 HG -0.06 0.09 -0.15 -0.04 1.64 1.48 1pk1A1 LEU 29 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 1pk1A1 LEU 29 HD23 -0.08 -0.05 -0.04 -0.04 0.89 0.68 1pk1A1 PRO 30 HA -0.04 0.03 0.47 -0.51 4.44 4.38 1pk1A1 PRO 30 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 1pk1A1 PRO 30 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1pk1A1 PRO 30 HG2 -0.00 -0.03 0.14 -0.04 2.03 2.10 1pk1A1 PRO 30 HG3 0.00 -0.00 0.12 -0.04 2.03 2.10 1pk1A1 PRO 30 HD2 -0.03 0.01 0.27 -0.04 3.68 3.89 1pk1A1 PRO 30 HD3 -0.03 0.24 0.31 -0.04 3.65 4.13 1pk1A1 GLY 31 H -0.04 0.30 0.29 -0.55 8.43 8.44 1pk1A1 GLY 31 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 1pk1A1 GLY 31 HA3 -0.02 0.08 0.44 -0.51 4.01 4.01 1pk1A1 CYS 32 H -0.01 0.11 0.15 -0.55 8.50 8.20 1pk1A1 CYS 32 HA -0.04 0.18 0.64 -0.75 4.58 4.60 1pk1A1 CYS 32 HB2 -0.00 -0.01 0.09 -0.04 2.97 3.00 1pk1A1 CYS 32 HB3 -0.01 0.01 0.17 -0.04 2.97 3.09 1pk1A1 GLN 33 H -0.14 0.14 -0.23 -0.55 8.47 7.69 1pk1A1 GLN 33 HA -0.14 0.20 0.81 -0.75 4.36 4.47 1pk1A1 GLN 33 HB2 -0.38 -0.01 -0.10 -0.04 2.15 1.62 1pk1A1 GLN 33 HB3 -0.22 -0.03 0.06 -0.04 2.02 1.80 1pk1A1 GLN 33 HG2 -0.02 0.13 -0.15 -0.04 2.40 2.32 1pk1A1 GLN 33 HG3 -0.01 -0.16 -0.41 -0.04 2.39 1.77 1pk1A1 GLN 33 HE21 0.08 0.02 -0.02 -0.04 6.97 7.01 1pk1A1 GLN 33 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 1pk1A1 ASP 34 H -0.30 0.22 0.11 -0.55 8.40 7.88 1pk1A1 ASP 34 HA -0.34 0.28 0.85 -0.75 4.63 4.66 1pk1A1 ASP 34 HB2 -0.14 0.11 -0.08 -0.04 2.71 2.56 1pk1A1 ASP 34 HB3 -0.11 -0.04 0.15 -0.04 2.70 2.66 1pk1A1 TYR 35 H -0.25 0.33 0.01 -0.55 8.29 7.83 1pk1A1 TYR 35 HA 0.08 0.22 0.87 -0.75 4.56 4.98 1pk1A1 TYR 35 HB2 0.05 0.05 -0.03 -0.04 3.06 3.09 1pk1A1 TYR 35 HB3 0.26 0.01 0.09 -0.04 2.98 3.30 1pk1A1 TYR 35 HD2 0.01 0.05 -0.12 -0.04 7.15 7.06 1pk1A1 TYR 35 HE2 0.01 0.05 -0.12 -0.04 6.85 6.75 1pk1A1 VAL 36 H 0.00 0.16 -0.19 -0.55 8.24 7.67 1pk1A1 VAL 36 HA 0.07 0.09 0.33 -0.75 4.13 3.88 1pk1A1 VAL 36 HB -0.03 0.06 0.12 -0.04 2.12 2.23 1pk1A1 VAL 36 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 1pk1A1 VAL 36 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1pk1A1 ASP 37 H 0.08 0.16 -0.18 -0.55 8.40 7.92 1pk1A1 ASP 37 HA 0.07 0.05 0.36 -0.75 4.63 4.35 1pk1A1 ASP 37 HB2 0.07 0.04 0.03 -0.04 2.71 2.80 1pk1A1 ASP 37 HB3 0.05 0.06 -0.01 -0.04 2.70 2.75 1pk1A1 ASP 38 H 0.17 0.12 -0.32 -0.55 8.40 7.82 1pk1A1 ASP 38 HA 0.06 0.07 0.34 -0.75 4.63 4.34 1pk1A1 ASP 38 HB2 0.30 0.17 0.09 -0.04 2.71 3.22 1pk1A1 ASP 38 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 1pk1A1 PHE 39 H 0.46 0.34 -0.22 -0.55 8.34 8.36 1pk1A1 PHE 39 HA 0.05 0.10 0.48 -0.75 4.62 4.49 1pk1A1 PHE 39 HB2 0.07 0.07 0.11 -0.04 3.15 3.36 1pk1A1 PHE 39 HB3 0.08 -0.04 -0.07 -0.04 3.06 3.00 1pk1A1 PHE 39 HD2 0.10 0.11 -0.03 -0.04 7.28 7.42 1pk1A1 PHE 39 HE2 0.06 0.00 -0.08 -0.04 7.38 7.33 1pk1A1 PHE 39 HZ 0.04 -0.00 -0.08 -0.04 7.32 7.24 1pk1A1 ILE 40 H 0.18 0.61 0.02 -0.55 8.25 8.51 1pk1A1 ILE 40 HA 0.10 -0.03 0.40 -0.75 4.18 3.90 1pk1A1 ILE 40 HB 0.07 0.07 0.13 -0.04 1.89 2.12 1pk1A1 ILE 40 HG12 0.07 -0.06 0.01 -0.04 1.49 1.46 1pk1A1 ILE 40 HG13 0.10 0.10 0.06 -0.04 1.21 1.43 1pk1A1 ILE 40 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1pk1A1 ILE 40 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.77 1pk1A1 GLN 41 H 0.06 0.56 -0.23 -0.55 8.47 8.31 1pk1A1 GLN 41 HA 0.02 -0.01 0.40 -0.75 4.36 4.01 1pk1A1 GLN 41 HB2 0.03 -0.05 0.09 -0.04 2.15 2.17 1pk1A1 GLN 41 HB3 0.02 0.18 0.10 -0.04 2.02 2.27 1pk1A1 GLN 41 HG2 -0.00 0.03 -0.23 -0.04 2.40 2.16 1pk1A1 GLN 41 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 1pk1A1 GLN 41 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1pk1A1 GLN 41 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1pk1A1 GLN 42 H 0.00 0.28 -0.45 -0.55 8.47 7.75 1pk1A1 GLN 42 HA -0.02 0.18 0.75 -0.75 4.36 4.52 1pk1A1 GLN 42 HB2 -0.11 0.02 0.05 -0.04 2.15 2.07 1pk1A1 GLN 42 HB3 -0.07 -0.06 0.09 -0.04 2.02 1.94 1pk1A1 GLN 42 HG2 -0.07 0.19 -0.01 -0.04 2.40 2.46 1pk1A1 GLN 42 HG3 -0.11 -0.03 -0.04 -0.04 2.39 2.18 1pk1A1 GLN 42 HE21 -0.02 -0.02 -0.09 -0.04 6.97 6.80 1pk1A1 GLN 42 HE22 -0.02 0.00 -0.12 -0.04 7.69 7.50 1pk1A1 GLU 43 H 0.03 0.39 -0.38 -0.55 8.60 8.09 1pk1A1 GLU 43 HA 0.05 -0.03 0.28 -0.75 4.29 3.84 1pk1A1 GLU 43 HB2 0.01 0.10 0.07 -0.04 2.09 2.23 1pk1A1 GLU 43 HB3 0.03 -0.12 0.12 -0.04 1.99 1.97 1pk1A1 GLU 43 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 1pk1A1 GLU 43 HG3 0.01 0.08 -0.38 -0.04 2.34 2.01 1pk1A1 ILE 44 H 0.10 0.31 -0.14 -0.55 8.25 7.97 1pk1A1 ILE 44 HA 0.06 0.10 0.62 -0.75 4.18 4.21 1pk1A1 ILE 44 HB 0.33 -0.06 0.08 -0.04 1.89 2.19 1pk1A1 ILE 44 HG12 -0.02 0.07 -0.13 -0.04 1.49 1.36 1pk1A1 ILE 44 HG13 -0.22 -0.03 -0.06 -0.04 1.21 0.86 1pk1A1 ILE 44 HG23 0.23 0.00 -0.22 -0.04 0.93 0.90 1pk1A1 ILE 44 HD13 -0.06 0.03 -0.16 -0.04 0.88 0.65 1pk1A1 ASP 45 H 0.07 0.16 0.14 -0.55 8.40 8.22 1pk1A1 ASP 45 HA 0.14 0.16 0.42 -0.75 4.63 4.60 1pk1A1 ASP 45 HB2 0.09 0.10 0.14 -0.04 2.71 3.00 1pk1A1 ASP 45 HB3 0.07 -0.00 -0.01 -0.04 2.70 2.72 1pk1A1 GLY 46 H 0.16 0.74 0.05 -0.55 8.43 8.83 1pk1A1 GLY 46 HA2 0.06 0.01 0.31 -0.51 4.01 3.89 1pk1A1 GLY 46 HA3 0.06 0.35 0.37 -0.51 4.01 4.29 1pk1A1 GLN 47 H 0.02 0.16 -0.10 -0.55 8.47 8.00 1pk1A1 GLN 47 HA -0.04 0.07 0.39 -0.75 4.36 4.03 1pk1A1 GLN 47 HB2 0.01 -0.07 0.07 -0.04 2.15 2.11 1pk1A1 GLN 47 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.98 1pk1A1 GLN 47 HG2 -0.02 0.01 0.08 -0.04 2.40 2.43 1pk1A1 GLN 47 HG3 0.01 0.08 0.10 -0.04 2.39 2.53 1pk1A1 GLN 47 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1pk1A1 GLN 47 HE22 0.02 0.03 0.04 -0.04 7.69 7.73 1pk1A1 ALA 48 H 0.02 0.03 -0.28 -0.55 8.40 7.62 1pk1A1 ALA 48 HA -0.02 0.08 0.41 -0.75 4.34 4.05 1pk1A1 ALA 48 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1pk1A1 LEU 49 H 0.05 0.54 -0.24 -0.55 8.37 8.18 1pk1A1 LEU 49 HA 0.12 0.01 0.33 -0.75 4.35 4.06 1pk1A1 LEU 49 HB2 0.17 0.02 -0.06 -0.04 1.64 1.73 1pk1A1 LEU 49 HB3 -0.02 0.10 0.05 -0.04 1.64 1.73 1pk1A1 LEU 49 HG 0.02 0.03 -0.17 -0.04 1.64 1.47 1pk1A1 LEU 49 HD13 0.34 -0.01 -0.03 -0.04 0.93 1.19 1pk1A1 LEU 49 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 1pk1A1 LEU 50 H -0.05 0.42 -0.32 -0.55 8.37 7.88 1pk1A1 LEU 50 HA -0.07 0.04 0.40 -0.75 4.35 3.97 1pk1A1 LEU 50 HB2 -0.06 0.17 0.09 -0.04 1.64 1.80 1pk1A1 LEU 50 HB3 -0.07 -0.05 0.02 -0.04 1.64 1.50 1pk1A1 LEU 50 HG -0.18 0.14 -0.04 -0.04 1.64 1.52 1pk1A1 LEU 50 HD13 -0.12 -0.06 -0.07 -0.04 0.93 0.63 1pk1A1 LEU 50 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.63 1pk1A1 LEU 51 H -0.02 0.27 -0.42 -0.55 8.37 7.64 1pk1A1 LEU 51 HA -0.00 0.09 0.63 -0.75 4.35 4.31 1pk1A1 LEU 51 HB2 -0.06 0.08 0.07 -0.04 1.64 1.68 1pk1A1 LEU 51 HB3 -0.06 -0.09 0.09 -0.04 1.64 1.54 1pk1A1 LEU 51 HG -0.03 0.18 0.01 -0.04 1.64 1.76 1pk1A1 LEU 51 HD13 -0.04 -0.04 -0.05 -0.04 0.93 0.76 1pk1A1 LEU 51 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1pk1A1 LEU 52 H 0.01 0.31 -0.28 -0.55 8.37 7.86 1pk1A1 LEU 52 HA 0.01 -0.06 0.51 -0.75 4.35 4.05 1pk1A1 LEU 52 HB2 0.03 0.09 0.07 -0.04 1.64 1.78 1pk1A1 LEU 52 HB3 0.10 0.09 0.15 -0.04 1.64 1.94 1pk1A1 LEU 52 HG 0.07 -0.05 -0.17 -0.04 1.64 1.45 1pk1A1 LEU 52 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1pk1A1 LEU 52 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1pk1A1 LYS 53 H 0.64 0.08 0.25 -0.55 8.42 8.84 1pk1A1 LYS 53 HA 0.08 0.30 0.92 -0.75 4.32 4.86 1pk1A1 LYS 53 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.81 1pk1A1 LYS 53 HB3 0.00 -0.11 0.15 -0.04 1.79 1.80 1pk1A1 LYS 53 HG2 0.15 0.25 -0.27 -0.04 1.46 1.55 1pk1A1 LYS 53 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.41 1pk1A1 LYS 53 HD2 0.03 -0.10 -0.00 -0.04 1.69 1.58 1pk1A1 LYS 53 HD3 0.06 0.27 -0.18 -0.04 1.68 1.79 1pk1A1 LYS 53 HE2 0.04 0.12 -0.20 -0.04 2.99 2.90 1pk1A1 LYS 53 HE3 0.03 -0.10 -0.04 -0.04 2.99 2.83 1pk1A1 GLU 54 H 0.00 0.23 0.13 -0.55 8.60 8.42 1pk1A1 GLU 54 HA -0.00 0.09 0.31 -0.75 4.29 3.93 1pk1A1 GLU 54 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 1pk1A1 GLU 54 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 1pk1A1 GLU 54 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 1pk1A1 GLU 54 HG3 0.01 0.06 -0.19 -0.04 2.34 2.17 1pk1A1 LYS 55 H -0.13 0.10 -0.20 -0.55 8.42 7.64 1pk1A1 LYS 55 HA -0.10 0.06 0.38 -0.75 4.32 3.91 1pk1A1 LYS 55 HB2 -0.17 0.06 0.04 -0.04 1.87 1.75 1pk1A1 LYS 55 HB3 -0.15 0.00 0.08 -0.04 1.79 1.68 1pk1A1 LYS 55 HG2 -0.48 -0.10 -0.00 -0.04 1.46 0.84 1pk1A1 LYS 55 HG3 -0.95 0.08 -0.16 -0.04 1.46 0.39 1pk1A1 LYS 55 HD2 -0.37 0.05 -0.02 -0.04 1.69 1.31 1pk1A1 LYS 55 HD3 -0.22 0.03 -0.04 -0.04 1.68 1.41 1pk1A1 LYS 55 HE2 -0.12 -0.02 0.01 -0.04 2.99 2.82 1pk1A1 LYS 55 HE3 -0.13 -0.02 0.01 -0.04 2.99 2.81 1pk1A1 HIS 56 H -0.25 0.20 -0.25 -0.55 8.41 7.56 1pk1A1 HIS 56 HA -0.03 0.09 0.47 -0.75 4.63 4.40 1pk1A1 HIS 56 HB2 -0.03 0.05 0.14 -0.04 3.26 3.38 1pk1A1 HIS 56 HB3 -0.04 0.05 0.01 -0.04 3.20 3.17 1pk1A1 HIS 56 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.90 1pk1A1 HIS 56 HE1 -0.01 0.11 0.08 -0.04 7.75 7.89 1pk1A1 LEU 57 H 0.04 0.38 -0.03 -0.55 8.37 8.21 1pk1A1 LEU 57 HA -0.06 0.06 0.35 -0.75 4.35 3.95 1pk1A1 LEU 57 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.62 1pk1A1 LEU 57 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.56 1pk1A1 LEU 57 HG 0.04 0.00 -0.11 -0.04 1.64 1.53 1pk1A1 LEU 57 HD13 0.08 -0.02 -0.12 -0.04 0.93 0.82 1pk1A1 LEU 57 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.71 1pk1A1 VAL 58 H -0.03 0.49 -0.19 -0.55 8.24 7.96 1pk1A1 VAL 58 HA -0.03 0.12 0.58 -0.75 4.13 4.05 1pk1A1 VAL 58 HB -0.03 -0.01 0.11 -0.04 2.12 2.15 1pk1A1 VAL 58 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1pk1A1 VAL 58 HG23 -0.03 -0.02 -0.12 -0.04 0.95 0.74 1pk1A1 ASN 59 H -0.03 0.38 0.07 -0.55 8.53 8.40 1pk1A1 ASN 59 HA -0.02 0.07 0.45 -0.75 4.76 4.51 1pk1A1 ASN 59 HB2 -0.03 0.16 0.12 -0.04 2.88 3.08 1pk1A1 ASN 59 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.76 1pk1A1 ASN 59 HD21 -0.04 -0.08 0.03 -0.04 7.03 6.90 1pk1A1 ASN 59 HD22 -0.06 -0.00 0.06 -0.04 7.74 7.70 1pk1A1 ALA 60 H -0.00 0.37 -0.33 -0.55 8.40 7.89 1pk1A1 ALA 60 HA -0.00 0.15 0.83 -0.75 4.34 4.56 1pk1A1 ALA 60 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1pk1A1 GLY 62 HA2 -0.01 0.10 0.13 -0.51 4.01 3.71 1pk1A1 GLY 62 HA3 -0.01 -0.11 0.17 -0.51 4.01 3.56 1pk1A1 LYS 64 HA -0.01 -0.00 0.14 -0.75 4.32 3.70 1pk1A1 LYS 64 HB2 0.00 -0.05 0.07 -0.04 1.87 1.86 1pk1A1 LYS 64 HB3 0.00 -0.12 0.06 -0.04 1.79 1.69 1pk1A1 LYS 64 HG2 0.02 0.09 0.20 -0.04 1.46 1.73 1pk1A1 LYS 64 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1pk1A1 LYS 64 HD2 0.01 -0.07 0.05 -0.04 1.69 1.63 1pk1A1 LYS 64 HD3 0.00 0.07 -0.00 -0.04 1.68 1.71 1pk1A1 LYS 64 HE2 0.02 0.07 0.07 -0.04 2.99 3.10 1pk1A1 LYS 64 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 1pk1A1 LEU 65 H -0.01 0.13 0.09 -0.55 8.37 8.04 1pk1A1 LEU 65 HA -0.02 0.07 0.39 -0.75 4.35 4.04 1pk1A1 LEU 65 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1pk1A1 LEU 65 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 1pk1A1 LEU 65 HG -0.01 -0.00 -0.15 -0.04 1.64 1.45 1pk1A1 LEU 65 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 1pk1A1 LEU 65 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1pk1A1 GLY 66 H 0.00 0.09 -0.12 -0.55 8.43 7.86 1pk1A1 GLY 66 HA2 0.01 0.04 0.37 -0.51 4.01 3.91 1pk1A1 GLY 66 HA3 0.01 0.07 0.29 -0.51 4.01 3.86 1pk1A1 PRO 67 HA 0.02 0.04 0.40 -0.51 4.44 4.39 1pk1A1 PRO 67 HB2 -0.16 0.19 0.01 -0.04 2.28 2.28 1pk1A1 PRO 67 HB3 -0.06 0.00 0.01 -0.04 2.02 1.94 1pk1A1 PRO 67 HG2 0.04 0.10 0.02 -0.04 2.03 2.15 1pk1A1 PRO 67 HG3 0.07 -0.01 0.01 -0.04 2.03 2.07 1pk1A1 PRO 67 HD2 -0.01 0.23 -0.24 -0.04 3.68 3.62 1pk1A1 PRO 67 HD3 0.02 -0.00 0.06 -0.04 3.65 3.68 1pk1A1 ALA 68 H -0.05 0.54 -0.23 -0.55 8.40 8.12 1pk1A1 ALA 68 HA -0.02 0.02 0.36 -0.75 4.34 3.94 1pk1A1 ALA 68 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1pk1A1 ARG 69 H -0.00 0.74 -0.03 -0.55 8.46 8.62 1pk1A1 ARG 69 HA 0.02 -0.06 0.43 -0.75 4.34 3.98 1pk1A1 ARG 69 HB2 0.00 -0.04 0.14 -0.04 1.90 1.97 1pk1A1 ARG 69 HB3 0.01 0.16 0.19 -0.04 1.80 2.12 1pk1A1 ARG 69 HG2 0.02 0.01 -0.24 -0.04 1.67 1.42 1pk1A1 ARG 69 HG3 0.01 -0.06 0.05 -0.04 1.67 1.63 1pk1A1 ARG 69 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1pk1A1 ARG 69 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1pk1A1 LYS 70 H 0.02 0.47 -0.20 -0.55 8.42 8.16 1pk1A1 LYS 70 HA 0.04 0.01 0.44 -0.75 4.32 4.05 1pk1A1 LYS 70 HB2 0.04 0.12 0.13 -0.04 1.87 2.12 1pk1A1 LYS 70 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 1pk1A1 LYS 70 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 1pk1A1 LYS 70 HG3 0.02 0.12 0.08 -0.04 1.46 1.64 1pk1A1 LYS 70 HD2 0.04 -0.03 -0.13 -0.04 1.69 1.53 1pk1A1 LYS 70 HD3 0.03 0.01 -0.02 -0.04 1.68 1.67 1pk1A1 LYS 70 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1pk1A1 LYS 70 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1pk1A1 ILE 71 H 0.04 0.52 -0.13 -0.55 8.25 8.13 1pk1A1 ILE 71 HA 0.10 0.04 0.47 -0.75 4.18 4.03 1pk1A1 ILE 71 HB 0.09 0.09 0.17 -0.04 1.89 2.20 1pk1A1 ILE 71 HG12 0.02 -0.02 0.00 -0.04 1.49 1.45 1pk1A1 ILE 71 HG13 0.02 0.17 0.05 -0.04 1.21 1.41 1pk1A1 ILE 71 HG23 0.22 -0.01 -0.15 -0.04 0.93 0.96 1pk1A1 ILE 71 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.74 1pk1A1 VAL 72 H 0.07 0.58 -0.02 -0.55 8.24 8.31 1pk1A1 VAL 72 HA 0.08 0.09 0.37 -0.75 4.13 3.92 1pk1A1 VAL 72 HB 0.04 0.08 0.17 -0.04 2.12 2.37 1pk1A1 VAL 72 HG13 0.03 -0.01 0.01 -0.04 0.97 0.97 1pk1A1 VAL 72 HG23 0.06 0.05 0.02 -0.04 0.95 1.04 1pk1A1 ALA 73 H 0.05 0.52 -0.29 -0.55 8.40 8.13 1pk1A1 ALA 73 HA 0.03 -0.02 0.43 -0.75 4.34 4.03 1pk1A1 ALA 73 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1pk1A1 LYS 74 H 0.10 0.55 -0.13 -0.55 8.42 8.38 1pk1A1 LYS 74 HA 0.10 -0.01 0.46 -0.75 4.32 4.11 1pk1A1 LYS 74 HB2 0.14 0.05 0.17 -0.04 1.87 2.19 1pk1A1 LYS 74 HB3 0.28 0.11 0.22 -0.04 1.79 2.36 1pk1A1 LYS 74 HG2 0.39 0.01 -0.01 -0.04 1.46 1.81 1pk1A1 LYS 74 HG3 0.41 -0.04 -0.18 -0.04 1.46 1.61 1pk1A1 LYS 74 HD2 0.13 -0.04 0.09 -0.04 1.69 1.83 1pk1A1 LYS 74 HD3 0.13 0.01 0.03 -0.04 1.68 1.82 1pk1A1 LYS 74 HE2 0.21 -0.04 -0.01 -0.04 2.99 3.11 1pk1A1 LYS 74 HE3 0.13 -0.01 0.01 -0.04 2.99 3.08 1pk1A1 VAL 75 H 0.13 0.63 -0.06 -0.55 8.24 8.39 1pk1A1 VAL 75 HA -0.13 -0.03 0.36 -0.75 4.13 3.58 1pk1A1 VAL 75 HB 0.03 0.17 0.16 -0.04 2.12 2.44 1pk1A1 VAL 75 HG13 -0.13 -0.00 -0.18 -0.04 0.97 0.62 1pk1A1 VAL 75 HG23 0.09 0.03 -0.01 -0.04 0.95 1.02 1pk1A1 GLU 76 H 0.01 0.55 -0.12 -0.55 8.60 8.49 1pk1A1 GLU 76 HA -0.05 -0.03 0.40 -0.75 4.29 3.85 1pk1A1 GLU 76 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.01 1pk1A1 GLU 76 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.03 1pk1A1 GLU 76 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1pk1A1 GLU 76 HG3 0.02 0.18 0.25 -0.04 2.34 2.74 1pk1A1 SER 77 H 0.01 0.46 -0.29 -0.55 8.46 8.10 1pk1A1 SER 77 HA -0.00 -0.01 0.43 -0.75 4.49 4.15 1pk1A1 SER 77 HB2 0.02 -0.09 0.06 -0.04 3.95 3.90 1pk1A1 SER 77 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 1pk1A1 ILE 78 H -0.02 0.56 -0.07 -0.55 8.25 8.17 1pk1A1 ILE 78 HA -0.00 -0.00 0.43 -0.75 4.18 3.85 1pk1A1 ILE 78 HB -0.17 0.10 0.15 -0.04 1.89 1.93 1pk1A1 ILE 78 HG12 0.06 -0.06 0.03 -0.04 1.49 1.48 1pk1A1 ILE 78 HG13 0.04 0.27 0.10 -0.04 1.21 1.57 1pk1A1 ILE 78 HG23 -0.05 -0.04 -0.08 -0.04 0.93 0.71 1pk1A1 ILE 78 HD13 -0.04 -0.04 -0.07 -0.04 0.88 0.70 1pk1A1 LYS 79 H -0.10 0.46 -0.24 -0.55 8.42 7.98 1pk1A1 LYS 79 HA -0.12 -0.03 0.31 -0.75 4.32 3.73 1pk1A1 LYS 79 HB2 -0.17 -0.04 0.06 -0.04 1.87 1.68 1pk1A1 LYS 79 HB3 -0.09 0.16 0.11 -0.04 1.79 1.92 1pk1A1 LYS 79 HG2 -0.07 0.03 0.06 -0.04 1.46 1.43 1pk1A1 LYS 79 HG3 -0.11 -0.11 0.07 -0.04 1.46 1.26 1pk1A1 LYS 79 HD2 -0.08 -0.05 0.03 -0.04 1.69 1.54 1pk1A1 LYS 79 HD3 -0.13 -0.05 0.02 -0.04 1.68 1.47 1pk1A1 LYS 79 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1pk1A1 LYS 79 HE3 -0.08 0.08 0.02 -0.04 2.99 2.98