============================================================================= 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. HIS 8 0.900 4.009 14.910 -4.131 -99.200 -91.000 TYR 13 0.840 8.689 13.141 -16.029 -99.200 -91.000 TYR 14 0.840 -2.056 15.746 -16.155 -99.200 -91.000 HIS 15 0.900 2.819 22.182 -12.480 -99.200 -91.000 PHE 30 1.000 9.484 14.593 -24.855 -99.200 -91.000 PHE 37 1.000 3.307 20.522 -24.768 -99.200 -91.000 TYR 53 0.840 7.439 7.618 -12.644 -99.200 -91.000 HIS 63 0.900 14.915 26.515 -13.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr1A8 MET 1 H 0.04 0.00 -0.04 -0.55 8.47 7.93 2kr1A8 MET 1 HA 0.02 0.01 0.17 -0.75 4.52 3.97 2kr1A8 MET 1 HB2 0.02 -0.00 0.01 -0.04 2.15 2.13 2kr1A8 MET 1 HB3 0.02 0.04 0.05 -0.04 2.03 2.09 2kr1A8 MET 1 HG2 0.02 -0.01 0.05 -0.04 2.63 2.65 2kr1A8 MET 1 HG3 0.02 -0.03 -0.10 -0.04 2.56 2.40 2kr1A8 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 2kr1A8 LYS 2 H 0.04 0.26 0.07 -0.55 8.42 8.23 2kr1A8 LYS 2 HA 0.02 0.16 0.76 -0.75 4.32 4.51 2kr1A8 LYS 2 HB2 0.03 0.12 0.10 -0.04 1.87 2.07 2kr1A8 LYS 2 HB3 0.04 0.04 0.24 -0.04 1.79 2.06 2kr1A8 LYS 2 HG2 0.05 -0.49 0.04 -0.04 1.46 1.02 2kr1A8 LYS 2 HG3 0.03 0.07 0.08 -0.04 1.46 1.60 2kr1A8 LYS 2 HD2 0.03 0.05 0.05 -0.04 1.69 1.78 2kr1A8 LYS 2 HD3 0.04 0.04 0.02 -0.04 1.68 1.73 2kr1A8 LYS 2 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2kr1A8 LYS 2 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 2kr1A8 ARG 3 H 0.02 0.35 0.20 -0.55 8.46 8.48 2kr1A8 ARG 3 HA 0.02 0.09 0.38 -0.75 4.34 4.07 2kr1A8 ARG 3 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2kr1A8 ARG 3 HB3 -0.02 0.04 0.07 -0.04 1.80 1.85 2kr1A8 ARG 3 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 2kr1A8 ARG 3 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 2kr1A8 ARG 3 HD2 0.02 -0.13 -0.22 -0.04 3.22 2.85 2kr1A8 ARG 3 HD3 0.01 0.06 0.07 -0.04 3.22 3.32 2kr1A8 ALA 4 H 0.02 0.07 -0.27 -0.55 8.40 7.67 2kr1A8 ALA 4 HA -0.04 0.17 0.63 -0.75 4.34 4.34 2kr1A8 ALA 4 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 2kr1A8 ALA 5 H 0.07 0.09 -0.12 -0.55 8.40 7.89 2kr1A8 ALA 5 HA 0.14 0.11 0.47 -0.75 4.34 4.31 2kr1A8 ALA 5 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 2kr1A8 ALA 6 H 0.05 0.35 -0.13 -0.55 8.40 8.13 2kr1A8 ALA 6 HA 0.12 0.12 0.50 -0.75 4.34 4.33 2kr1A8 ALA 6 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2kr1A8 LYS 7 H -0.05 0.35 -0.29 -0.55 8.42 7.87 2kr1A8 LYS 7 HA -0.15 0.04 0.38 -0.75 4.32 3.84 2kr1A8 LYS 7 HB2 -0.11 0.10 0.19 -0.04 1.87 2.00 2kr1A8 LYS 7 HB3 -0.20 0.05 0.21 -0.04 1.79 1.81 2kr1A8 LYS 7 HG2 -0.17 -0.01 0.01 -0.04 1.46 1.26 2kr1A8 LYS 7 HG3 -0.23 -0.00 -0.17 -0.04 1.46 1.02 2kr1A8 LYS 7 HD2 -0.13 -0.04 0.09 -0.04 1.69 1.56 2kr1A8 LYS 7 HD3 -0.11 0.01 0.03 -0.04 1.68 1.57 2kr1A8 LYS 7 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.84 2kr1A8 LYS 7 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.80 2kr1A8 HIS 8 H -0.02 0.46 -0.21 -0.55 8.41 8.09 2kr1A8 HIS 8 HA -0.01 0.04 0.50 -0.75 4.63 4.41 2kr1A8 HIS 8 HB2 -0.01 0.05 0.16 -0.04 3.26 3.43 2kr1A8 HIS 8 HB3 -0.01 0.00 0.02 -0.04 3.20 3.16 2kr1A8 HIS 8 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 2kr1A8 HIS 8 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.64 2kr1A8 LEU 9 H 0.06 0.32 -0.40 -0.55 8.37 7.80 2kr1A8 LEU 9 HA 0.05 0.06 0.49 -0.75 4.35 4.19 2kr1A8 LEU 9 HB2 0.16 0.24 0.28 -0.04 1.64 2.28 2kr1A8 LEU 9 HB3 0.30 0.02 0.07 -0.04 1.64 1.99 2kr1A8 LEU 9 HG 0.26 -0.01 0.03 -0.04 1.64 1.88 2kr1A8 LEU 9 HD13 0.23 -0.00 0.03 -0.04 0.93 1.14 2kr1A8 LEU 9 HD23 0.06 -0.00 0.02 -0.04 0.89 0.93 2kr1A8 ILE 10 H -0.15 0.56 -0.06 -0.55 8.25 8.05 2kr1A8 ILE 10 HA 0.11 0.08 0.45 -0.75 4.18 4.06 2kr1A8 ILE 10 HB -0.17 0.11 0.11 -0.04 1.89 1.90 2kr1A8 ILE 10 HG12 -0.77 -0.02 0.01 -0.04 1.49 0.68 2kr1A8 ILE 10 HG13 -0.90 0.22 0.11 -0.04 1.21 0.60 2kr1A8 ILE 10 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.71 2kr1A8 ILE 10 HD13 -0.34 -0.03 -0.06 -0.04 0.88 0.41 2kr1A8 GLU 11 H 0.00 0.35 -0.39 -0.55 8.60 8.01 2kr1A8 GLU 11 HA 0.09 -0.01 0.46 -0.75 4.29 4.08 2kr1A8 GLU 11 HB2 -0.02 0.12 0.16 -0.04 2.09 2.32 2kr1A8 GLU 11 HB3 0.08 0.17 0.22 -0.04 1.99 2.42 2kr1A8 GLU 11 HG2 0.09 -0.05 0.05 -0.04 2.34 2.39 2kr1A8 GLU 11 HG3 0.08 -0.03 0.01 -0.04 2.34 2.36 2kr1A8 ARG 12 H 0.04 0.45 -0.25 -0.55 8.46 8.15 2kr1A8 ARG 12 HA -0.03 0.03 0.40 -0.75 4.34 3.98 2kr1A8 ARG 12 HB2 -0.16 0.14 0.13 -0.04 1.90 1.97 2kr1A8 ARG 12 HB3 -0.16 -0.01 0.01 -0.04 1.80 1.60 2kr1A8 ARG 12 HG2 -0.09 -0.06 0.04 -0.04 1.67 1.52 2kr1A8 ARG 12 HG3 -0.01 0.39 0.15 -0.04 1.67 2.16 2kr1A8 ARG 12 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.10 2kr1A8 ARG 12 HD3 -0.10 -0.01 -0.00 -0.04 3.22 3.07 2kr1A8 TYR 13 H 0.11 0.35 -0.26 -0.55 8.29 7.94 2kr1A8 TYR 13 HA 0.07 0.10 0.59 -0.75 4.56 4.56 2kr1A8 TYR 13 HB2 0.08 0.07 0.19 -0.04 3.06 3.37 2kr1A8 TYR 13 HB3 0.07 -0.06 0.07 -0.04 2.98 3.02 2kr1A8 TYR 13 HD2 0.10 0.02 -0.07 -0.04 7.15 7.15 2kr1A8 TYR 13 HE2 0.13 -0.02 -0.24 -0.04 6.85 6.68 2kr1A8 TYR 14 H 0.29 0.56 -0.08 -0.55 8.29 8.51 2kr1A8 TYR 14 HA 0.10 0.07 0.47 -0.75 4.56 4.44 2kr1A8 TYR 14 HB2 0.06 0.05 0.13 -0.04 3.06 3.26 2kr1A8 TYR 14 HB3 0.06 0.07 0.16 -0.04 2.98 3.24 2kr1A8 TYR 14 HD2 0.04 0.09 -0.19 -0.04 7.15 7.04 2kr1A8 TYR 14 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 2kr1A8 HIS 15 H 0.26 0.59 -0.10 -0.55 8.41 8.62 2kr1A8 HIS 15 HA 0.02 -0.05 0.48 -0.75 4.63 4.32 2kr1A8 HIS 15 HB2 0.07 0.08 0.14 -0.04 3.26 3.51 2kr1A8 HIS 15 HB3 0.03 0.12 0.16 -0.04 3.20 3.46 2kr1A8 HIS 15 HD2 -0.03 0.12 -0.27 -0.04 6.97 6.75 2kr1A8 HIS 15 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 2kr1A8 GLN 16 H 0.13 0.32 -0.38 -0.55 8.47 7.99 2kr1A8 GLN 16 HA 0.04 0.15 0.54 -0.75 4.36 4.33 2kr1A8 GLN 16 HB2 0.02 0.18 0.26 -0.04 2.15 2.57 2kr1A8 GLN 16 HB3 0.11 0.17 0.26 -0.04 2.02 2.52 2kr1A8 GLN 16 HG2 0.04 0.13 0.06 -0.04 2.40 2.58 2kr1A8 GLN 16 HG3 0.02 -0.03 0.10 -0.04 2.39 2.44 2kr1A8 GLN 16 HE21 0.27 0.08 0.12 -0.04 6.97 7.40 2kr1A8 GLN 16 HE22 0.34 -0.00 0.01 -0.04 7.69 7.99 2kr1A8 LEU 17 H -0.00 0.28 -0.38 -0.55 8.37 7.72 2kr1A8 LEU 17 HA -0.19 0.09 0.37 -0.75 4.35 3.87 2kr1A8 LEU 17 HB2 -0.12 0.08 0.15 -0.04 1.64 1.71 2kr1A8 LEU 17 HB3 0.15 -0.09 -0.01 -0.04 1.64 1.64 2kr1A8 LEU 17 HG 0.13 0.35 0.11 -0.04 1.64 2.19 2kr1A8 LEU 17 HD13 0.10 -0.07 -0.01 -0.04 0.93 0.91 2kr1A8 LEU 17 HD23 0.33 0.02 -0.06 -0.04 0.89 1.13 2kr1A8 THR 18 H -0.19 0.38 -0.10 -0.55 8.28 7.83 2kr1A8 THR 18 HA -0.10 0.04 0.41 -0.75 4.39 3.99 2kr1A8 THR 18 HB -0.14 -0.04 -0.00 -0.04 4.32 4.10 2kr1A8 THR 18 HG23 -0.46 0.01 0.01 -0.04 1.22 0.74 2kr1A8 GLU 19 H -0.16 0.41 0.13 -0.55 8.60 8.43 2kr1A8 GLU 19 HA -0.10 0.09 0.57 -0.75 4.29 4.09 2kr1A8 GLU 19 HB2 -0.32 0.13 0.07 -0.04 2.09 1.93 2kr1A8 GLU 19 HB3 -0.14 -0.05 -0.05 -0.04 1.99 1.71 2kr1A8 GLU 19 HG2 -0.16 -0.00 -0.06 -0.04 2.34 2.08 2kr1A8 GLU 19 HG3 -0.25 -0.07 -0.01 -0.04 2.34 1.96 2kr1A8 GLY 20 H -0.02 0.54 0.12 -0.55 8.43 8.52 2kr1A8 GLY 20 HA2 -0.08 0.17 0.48 -0.51 4.01 4.07 2kr1A8 GLY 20 HA3 -0.08 0.18 0.69 -0.51 4.01 4.29 2kr1A8 CYS 21 H -0.01 0.11 0.11 -0.55 8.50 8.16 2kr1A8 CYS 21 HA 0.02 0.13 0.44 -0.75 4.58 4.42 2kr1A8 CYS 21 HB2 -0.00 -0.01 0.09 -0.04 2.97 3.01 2kr1A8 CYS 21 HB3 0.01 0.23 -0.18 -0.04 2.97 3.00 2kr1A8 GLY 22 H -0.00 0.13 0.04 -0.55 8.43 8.04 2kr1A8 GLY 22 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 2kr1A8 GLY 22 HA3 -0.01 0.13 0.54 -0.51 4.01 4.17 2kr1A8 ASN 23 H -0.00 0.13 -0.80 -0.55 8.53 7.31 2kr1A8 ASN 23 HA 0.00 -0.03 0.29 -0.75 4.76 4.28 2kr1A8 ASN 23 HB2 0.02 0.01 0.00 -0.04 2.88 2.87 2kr1A8 ASN 23 HB3 0.03 -0.05 -0.15 -0.04 2.79 2.58 2kr1A8 ASN 23 HD21 0.09 -0.05 -0.07 -0.04 7.03 6.96 2kr1A8 ASN 23 HD22 0.17 0.05 -0.02 -0.04 7.74 7.90 2kr1A8 GLU 24 H 0.00 0.11 0.23 -0.55 8.60 8.40 2kr1A8 GLU 24 HA 0.00 0.10 0.45 -0.75 4.29 4.09 2kr1A8 GLU 24 HB2 0.00 0.04 0.19 -0.04 2.09 2.28 2kr1A8 GLU 24 HB3 0.01 -0.10 0.17 -0.04 1.99 2.02 2kr1A8 GLU 24 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 2kr1A8 GLU 24 HG3 0.01 0.02 -0.18 -0.04 2.34 2.15 2kr1A8 ALA 25 H 0.01 0.02 -0.14 -0.55 8.40 7.74 2kr1A8 ALA 25 HA 0.01 0.23 0.72 -0.75 4.34 4.55 2kr1A8 ALA 25 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2kr1A8 CYS 26 H 0.01 0.57 -0.46 -0.55 8.50 8.07 2kr1A8 CYS 26 HA 0.02 -0.02 0.40 -0.75 4.58 4.23 2kr1A8 CYS 26 HB2 0.01 -0.01 -0.05 -0.04 2.97 2.88 2kr1A8 CYS 26 HB3 0.00 0.14 -0.23 -0.04 2.97 2.85 2kr1A8 THR 27 H 0.01 0.15 0.03 -0.55 8.28 7.93 2kr1A8 THR 27 HA 0.01 0.13 0.79 -0.75 4.39 4.56 2kr1A8 THR 27 HB 0.00 0.07 -0.02 -0.04 4.32 4.34 2kr1A8 THR 27 HG23 0.00 0.00 0.12 -0.04 1.22 1.30 2kr1A8 ASN 28 H 0.01 0.33 -0.19 -0.55 8.53 8.13 2kr1A8 ASN 28 HA -0.00 0.02 0.25 -0.75 4.76 4.27 2kr1A8 ASN 28 HB2 0.05 0.18 0.09 -0.04 2.88 3.15 2kr1A8 ASN 28 HB3 0.05 0.03 -0.05 -0.04 2.79 2.78 2kr1A8 ASN 28 HD21 0.12 -0.00 -0.15 -0.04 7.03 6.95 2kr1A8 ASN 28 HD22 0.27 0.24 -0.04 -0.04 7.74 8.17 2kr1A8 GLU 29 H -0.13 0.18 0.05 -0.55 8.60 8.15 2kr1A8 GLU 29 HA -0.00 0.08 0.02 -0.75 4.29 3.63 2kr1A8 GLU 29 HB2 -0.24 0.14 0.08 -0.04 2.09 2.03 2kr1A8 GLU 29 HB3 -0.18 -0.02 0.06 -0.04 1.99 1.81 2kr1A8 GLU 29 HG2 -0.53 -0.08 0.05 -0.04 2.34 1.74 2kr1A8 GLU 29 HG3 -1.50 0.05 -0.20 -0.04 2.34 0.65 2kr1A8 PHE 30 H -0.01 -0.02 -0.44 -0.55 8.34 7.32 2kr1A8 PHE 30 HA 0.29 0.17 0.64 -0.75 4.62 4.96 2kr1A8 PHE 30 HB2 0.12 0.05 0.01 -0.04 3.15 3.29 2kr1A8 PHE 30 HB3 0.15 0.03 0.11 -0.04 3.06 3.31 2kr1A8 PHE 30 HD2 0.10 0.04 -0.01 -0.04 7.28 7.36 2kr1A8 PHE 30 HE2 0.04 0.00 -0.02 -0.04 7.38 7.35 2kr1A8 PHE 30 HZ 0.03 0.01 -0.03 -0.04 7.32 7.28 2kr1A8 CYS 31 H 0.13 0.32 -0.40 -0.55 8.50 8.00 2kr1A8 CYS 31 HA -0.15 0.27 0.77 -0.75 4.58 4.72 2kr1A8 CYS 31 HB2 0.04 -0.11 -0.16 -0.04 2.97 2.69 2kr1A8 CYS 31 HB3 -0.01 0.01 -0.02 -0.04 2.97 2.91 2kr1A8 ALA 32 H -0.45 0.69 0.23 -0.55 8.40 8.32 2kr1A8 ALA 32 HA -0.68 0.06 0.52 -0.75 4.34 3.49 2kr1A8 ALA 32 HB3 -0.33 0.07 -0.38 -0.04 1.41 0.73 2kr1A8 SER 33 H -0.06 0.16 0.11 -0.55 8.46 8.12 2kr1A8 SER 33 HA -0.01 -0.00 0.29 -0.75 4.49 4.02 2kr1A8 SER 33 HB2 -0.03 -0.03 -0.08 -0.04 3.95 3.77 2kr1A8 SER 33 HB3 -0.03 0.07 0.16 -0.04 3.93 4.08 2kr1A8 CYS 34 H -0.03 0.11 -0.44 -0.55 8.50 7.59 2kr1A8 CYS 34 HA 0.02 0.30 0.84 -0.75 4.58 4.98 2kr1A8 CYS 34 HB2 0.08 0.13 0.08 -0.04 2.97 3.22 2kr1A8 CYS 34 HB3 0.04 -0.20 -0.02 -0.04 2.97 2.74 2kr1A8 PRO 35 HA 0.04 0.11 0.48 -0.51 4.44 4.55 2kr1A8 PRO 35 HB2 0.01 0.00 -0.00 -0.04 2.28 2.25 2kr1A8 PRO 35 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 2kr1A8 PRO 35 HG2 0.01 -0.04 0.08 -0.04 2.03 2.04 2kr1A8 PRO 35 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2kr1A8 PRO 35 HD2 0.02 0.31 0.28 -0.04 3.68 4.25 2kr1A8 PRO 35 HD3 0.02 0.23 0.18 -0.04 3.65 4.04 2kr1A8 THR 36 H 0.04 0.12 -0.23 -0.55 8.28 7.66 2kr1A8 THR 36 HA -0.00 0.11 0.39 -0.75 4.39 4.13 2kr1A8 THR 36 HB -0.03 -0.03 0.07 -0.04 4.32 4.29 2kr1A8 THR 36 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 2kr1A8 PHE 37 H 0.15 0.20 -0.62 -0.55 8.34 7.52 2kr1A8 PHE 37 HA -0.03 0.21 0.57 -0.75 4.62 4.61 2kr1A8 PHE 37 HB2 -0.00 0.23 0.05 -0.04 3.15 3.38 2kr1A8 PHE 37 HB3 -0.00 0.03 0.08 -0.04 3.06 3.13 2kr1A8 PHE 37 HD2 0.02 0.02 -0.24 -0.04 7.28 7.04 2kr1A8 PHE 37 HE2 0.05 -0.09 -0.12 -0.04 7.38 7.17 2kr1A8 PHE 37 HZ 0.01 -0.13 -0.04 -0.04 7.32 7.11 2kr1A8 LEU 38 H -0.38 0.23 0.20 -0.55 8.37 7.87 2kr1A8 LEU 38 HA -0.23 0.07 0.78 -0.75 4.35 4.22 2kr1A8 LEU 38 HB2 -0.16 0.01 0.11 -0.04 1.64 1.56 2kr1A8 LEU 38 HB3 -0.25 -0.03 0.17 -0.04 1.64 1.50 2kr1A8 LEU 38 HG -0.17 0.19 -0.12 -0.04 1.64 1.50 2kr1A8 LEU 38 HD13 -0.09 -0.03 0.06 -0.04 0.93 0.83 2kr1A8 LEU 38 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.75 2kr1A8 ARG 39 H -0.20 0.12 0.11 -0.55 8.46 7.93 2kr1A8 ARG 39 HA -0.21 0.14 0.46 -0.75 4.34 3.97 2kr1A8 ARG 39 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 2kr1A8 ARG 39 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2kr1A8 ARG 39 HG2 0.07 -0.03 0.04 -0.04 1.67 1.71 2kr1A8 ARG 39 HG3 0.19 0.05 0.05 -0.04 1.67 1.93 2kr1A8 ARG 39 HD2 0.14 0.00 -0.20 -0.04 3.22 3.12 2kr1A8 ARG 39 HD3 0.04 0.00 0.05 -0.04 3.22 3.27 2kr1A8 MET 40 H 0.02 0.22 0.17 -0.55 8.47 8.33 2kr1A8 MET 40 HA -0.03 0.13 0.74 -0.75 4.52 4.60 2kr1A8 MET 40 HB2 0.02 -0.13 -0.00 -0.04 2.15 2.00 2kr1A8 MET 40 HB3 -0.04 0.14 -0.20 -0.04 2.03 1.90 2kr1A8 MET 40 HG2 0.12 -0.01 -0.11 -0.04 2.63 2.59 2kr1A8 MET 40 HG3 0.14 0.08 -0.01 -0.04 2.56 2.73 2kr1A8 MET 40 HE3 0.04 0.02 -0.20 -0.04 2.10 1.92 2kr1A8 ASP 41 H 0.01 0.09 0.16 -0.55 8.40 8.12 2kr1A8 ASP 41 HA 0.02 0.26 0.78 -0.75 4.63 4.94 2kr1A8 ASP 41 HB2 0.01 0.15 0.13 -0.04 2.71 2.97 2kr1A8 ASP 41 HB3 0.02 -0.09 0.15 -0.04 2.70 2.74 2kr1A8 ASN 42 H 0.04 0.22 0.17 -0.55 8.53 8.41 2kr1A8 ASN 42 HA 0.11 0.17 0.39 -0.75 4.76 4.68 2kr1A8 ASN 42 HB2 0.13 0.07 0.07 -0.04 2.88 3.11 2kr1A8 ASN 42 HB3 0.07 0.08 0.13 -0.04 2.79 3.03 2kr1A8 ASN 42 HD21 0.05 0.05 -0.01 -0.04 7.03 7.08 2kr1A8 ASN 42 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 2kr1A8 ASN 43 H 0.05 0.08 -0.08 -0.55 8.53 8.04 2kr1A8 ASN 43 HA 0.06 0.15 0.53 -0.75 4.76 4.75 2kr1A8 ASN 43 HB2 0.03 -0.03 0.07 -0.04 2.88 2.91 2kr1A8 ASN 43 HB3 0.03 0.07 0.02 -0.04 2.79 2.88 2kr1A8 ASN 43 HD21 0.02 0.02 0.03 -0.04 7.03 7.05 2kr1A8 ASN 43 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 2kr1A8 ALA 44 H 0.04 -0.00 -0.25 -0.55 8.40 7.65 2kr1A8 ALA 44 HA 0.04 0.09 0.42 -0.75 4.34 4.13 2kr1A8 ALA 44 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 2kr1A8 ALA 45 H 0.08 0.38 -0.31 -0.55 8.40 8.00 2kr1A8 ALA 45 HA 0.08 0.09 0.41 -0.75 4.34 4.16 2kr1A8 ALA 45 HB3 -0.06 0.05 0.03 -0.04 1.41 1.38 2kr1A8 ALA 46 H 0.19 0.30 -0.28 -0.55 8.40 8.07 2kr1A8 ALA 46 HA 0.21 0.06 0.48 -0.75 4.34 4.33 2kr1A8 ALA 46 HB3 0.06 0.04 0.15 -0.04 1.41 1.62 2kr1A8 ILE 47 H 0.07 0.52 -0.08 -0.55 8.25 8.21 2kr1A8 ILE 47 HA 0.03 0.03 0.41 -0.75 4.18 3.89 2kr1A8 ILE 47 HB 0.03 0.09 0.16 -0.04 1.89 2.13 2kr1A8 ILE 47 HG12 0.03 0.25 0.12 -0.04 1.49 1.85 2kr1A8 ILE 47 HG13 0.02 -0.04 0.00 -0.04 1.21 1.15 2kr1A8 ILE 47 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2kr1A8 ILE 47 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2kr1A8 LYS 48 H 0.06 0.48 -0.19 -0.55 8.42 8.21 2kr1A8 LYS 48 HA -0.00 -0.01 0.25 -0.75 4.32 3.79 2kr1A8 LYS 48 HB2 0.06 0.25 0.18 -0.04 1.87 2.32 2kr1A8 LYS 48 HB3 0.08 0.06 0.08 -0.04 1.79 1.97 2kr1A8 LYS 48 HG2 0.14 0.07 -0.02 -0.04 1.46 1.61 2kr1A8 LYS 48 HG3 0.01 -0.06 -0.00 -0.04 1.46 1.37 2kr1A8 LYS 48 HD2 0.02 -0.07 0.02 -0.04 1.69 1.62 2kr1A8 LYS 48 HD3 0.05 0.01 0.01 -0.04 1.68 1.72 2kr1A8 LYS 48 HE2 0.11 -0.01 -0.01 -0.04 2.99 3.03 2kr1A8 LYS 48 HE3 0.22 0.07 -0.01 -0.04 2.99 3.23 2kr1A8 ALA 49 H 0.10 0.48 -0.31 -0.55 8.40 8.12 2kr1A8 ALA 49 HA 0.07 0.04 0.32 -0.75 4.34 4.02 2kr1A8 ALA 49 HB3 0.21 0.06 0.08 -0.04 1.41 1.72 2kr1A8 LEU 50 H 0.03 0.44 -0.18 -0.55 8.37 8.11 2kr1A8 LEU 50 HA 0.05 0.01 0.52 -0.75 4.35 4.18 2kr1A8 LEU 50 HB2 0.02 0.18 0.21 -0.04 1.64 2.00 2kr1A8 LEU 50 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 2kr1A8 LEU 50 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 2kr1A8 LEU 50 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2kr1A8 LEU 50 HD23 -0.02 0.04 0.02 -0.04 0.89 0.89 2kr1A8 GLU 51 H -0.04 0.51 -0.15 -0.55 8.60 8.37 2kr1A8 GLU 51 HA -0.06 0.03 0.47 -0.75 4.29 3.98 2kr1A8 GLU 51 HB2 -0.09 0.12 0.14 -0.04 2.09 2.22 2kr1A8 GLU 51 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.85 2kr1A8 GLU 51 HG2 -0.02 0.26 -0.11 -0.04 2.34 2.43 2kr1A8 GLU 51 HG3 -0.02 -0.04 -0.06 -0.04 2.34 2.18 2kr1A8 LEU 52 H -0.21 0.67 -0.03 -0.55 8.37 8.26 2kr1A8 LEU 52 HA -0.37 -0.00 0.39 -0.75 4.35 3.61 2kr1A8 LEU 52 HB2 -0.59 0.12 0.08 -0.04 1.64 1.22 2kr1A8 LEU 52 HB3 -0.54 -0.07 -0.00 -0.04 1.64 0.99 2kr1A8 LEU 52 HG -0.25 0.29 0.08 -0.04 1.64 1.71 2kr1A8 LEU 52 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 2kr1A8 LEU 52 HD23 -0.96 -0.04 -0.03 -0.04 0.89 -0.18 2kr1A8 TYR 53 H -0.27 0.28 -0.49 -0.55 8.29 7.25 2kr1A8 TYR 53 HA -0.38 0.05 0.49 -0.75 4.56 3.97 2kr1A8 TYR 53 HB2 -0.09 0.07 0.11 -0.04 3.06 3.10 2kr1A8 TYR 53 HB3 -0.11 0.10 0.23 -0.04 2.98 3.16 2kr1A8 TYR 53 HD2 0.12 0.03 -0.04 -0.04 7.15 7.22 2kr1A8 TYR 53 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.82 2kr1A8 LYS 54 H -0.08 0.49 -0.05 -0.55 8.42 8.22 2kr1A8 LYS 54 HA -0.27 0.03 0.34 -0.75 4.32 3.67 2kr1A8 LYS 54 HB2 -0.06 -0.05 0.06 -0.04 1.87 1.78 2kr1A8 LYS 54 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.85 2kr1A8 LYS 54 HG2 -0.06 0.14 0.30 -0.04 1.46 1.80 2kr1A8 LYS 54 HG3 -0.07 0.01 -0.05 -0.04 1.46 1.32 2kr1A8 LYS 54 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.57 2kr1A8 LYS 54 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 2kr1A8 LYS 54 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2kr1A8 LYS 54 HE3 0.00 0.04 -0.30 -0.04 2.99 2.70 2kr1A8 ILE 55 H -0.15 0.38 -0.17 -0.55 8.25 7.77 2kr1A8 ILE 55 HA -0.08 0.08 0.60 -0.75 4.18 4.03 2kr1A8 ILE 55 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 2kr1A8 ILE 55 HG12 -0.19 0.19 0.10 -0.04 1.49 1.55 2kr1A8 ILE 55 HG13 -0.13 -0.00 -0.40 -0.04 1.21 0.64 2kr1A8 ILE 55 HG23 -0.07 0.01 -0.00 -0.04 0.93 0.83 2kr1A8 ILE 55 HD13 -0.17 -0.04 -0.11 -0.04 0.88 0.53 2kr1A8 ASN 56 H -0.16 0.06 -0.65 -0.55 8.53 7.23 2kr1A8 ASN 56 HA 0.01 0.08 0.39 -0.75 4.76 4.49 2kr1A8 ASN 56 HB2 -0.02 0.10 0.21 -0.04 2.88 3.13 2kr1A8 ASN 56 HB3 0.02 -0.07 0.15 -0.04 2.79 2.86 2kr1A8 ASN 56 HD21 -0.08 0.05 -0.51 -0.04 7.03 6.45 2kr1A8 ASN 56 HD22 -0.14 -0.05 -0.10 -0.04 7.74 7.41 2kr1A8 ALA 57 H -0.10 0.52 0.11 -0.55 8.40 8.39 2kr1A8 ALA 57 HA 0.03 0.13 0.49 -0.75 4.34 4.24 2kr1A8 ALA 57 HB3 -0.15 -0.03 0.06 -0.04 1.41 1.24 2kr1A8 LYS 58 H 0.20 0.08 0.05 -0.55 8.42 8.20 2kr1A8 LYS 58 HA 0.12 0.09 0.41 -0.75 4.32 4.18 2kr1A8 LYS 58 HB2 0.27 -0.07 0.16 -0.04 1.87 2.18 2kr1A8 LYS 58 HB3 0.12 0.06 0.02 -0.04 1.79 1.95 2kr1A8 LYS 58 HG2 0.20 -0.04 0.09 -0.04 1.46 1.67 2kr1A8 LYS 58 HG3 0.14 -0.02 0.05 -0.04 1.46 1.59 2kr1A8 LYS 58 HD2 0.09 0.05 -0.05 -0.04 1.69 1.74 2kr1A8 LYS 58 HD3 0.08 0.01 -0.00 -0.04 1.68 1.72 2kr1A8 LYS 58 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 2kr1A8 LYS 58 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 2kr1A8 LEU 59 H 0.10 0.29 0.22 -0.55 8.37 8.43 2kr1A8 LEU 59 HA -0.03 0.10 0.65 -0.75 4.35 4.32 2kr1A8 LEU 59 HB2 -0.23 0.07 0.01 -0.04 1.64 1.45 2kr1A8 LEU 59 HB3 -0.07 -0.02 0.16 -0.04 1.64 1.66 2kr1A8 LEU 59 HG -0.18 -0.03 -0.30 -0.04 1.64 1.08 2kr1A8 LEU 59 HD13 -0.75 -0.01 -0.20 -0.04 0.93 -0.07 2kr1A8 LEU 59 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 2kr1A8 CYS 60 H 0.02 0.25 -0.01 -0.55 8.50 8.21 2kr1A8 CYS 60 HA 0.02 0.04 0.49 -0.75 4.58 4.38 2kr1A8 CYS 60 HB2 0.05 -0.02 -0.04 -0.04 2.97 2.91 2kr1A8 CYS 60 HB3 0.02 0.04 0.11 -0.04 2.97 3.11 2kr1A8 ASP 61 H 0.01 0.21 0.15 -0.55 8.40 8.22 2kr1A8 ASP 61 HA -0.05 0.09 0.32 -0.75 4.63 4.24 2kr1A8 ASP 61 HB2 -0.02 0.05 0.01 -0.04 2.71 2.71 2kr1A8 ASP 61 HB3 -0.03 0.01 0.00 -0.04 2.70 2.63 2kr1A8 PRO 62 HA -0.09 0.11 0.66 -0.51 4.44 4.61 2kr1A8 PRO 62 HB2 -0.07 0.01 0.04 -0.04 2.28 2.22 2kr1A8 PRO 62 HB3 -0.09 0.04 0.11 -0.04 2.02 2.04 2kr1A8 PRO 62 HG2 -0.06 -0.01 0.15 -0.04 2.03 2.08 2kr1A8 PRO 62 HG3 -0.10 0.01 0.09 -0.04 2.03 1.99 2kr1A8 PRO 62 HD2 -0.06 0.03 0.19 -0.04 3.68 3.80 2kr1A8 PRO 62 HD3 -0.11 0.17 0.15 -0.04 3.65 3.82 2kr1A8 HIS 63 H -0.36 0.24 0.19 -0.55 8.41 7.92 2kr1A8 HIS 63 HA -0.02 0.16 0.75 -0.75 4.63 4.77 2kr1A8 HIS 63 HB2 -0.01 -0.04 0.02 -0.04 3.26 3.19 2kr1A8 HIS 63 HB3 -0.02 0.01 -0.11 -0.04 3.20 3.04 2kr1A8 HIS 63 HD2 -0.01 -0.06 -0.14 -0.04 6.97 6.71 2kr1A8 HIS 63 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 2kr1A8 PRO 64 HA -0.03 0.10 0.18 -0.51 4.44 4.18 2kr1A8 PRO 64 HB2 0.01 0.02 0.06 -0.04 2.28 2.34 2kr1A8 PRO 64 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2kr1A8 PRO 64 HG2 0.05 0.03 0.05 -0.04 2.03 2.11 2kr1A8 PRO 64 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2kr1A8 PRO 64 HD2 0.09 0.09 0.17 -0.04 3.68 3.99 2kr1A8 PRO 64 HD3 0.03 0.15 0.12 -0.04 3.65 3.91