============================================================================= 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 2.929 14.796 -4.537 -99.200 -91.000 TYR 13 0.840 8.646 12.949 -16.006 -99.200 -91.000 TYR 14 0.840 -2.047 15.870 -15.987 -99.200 -91.000 HIS 15 0.900 2.792 22.360 -13.152 -99.200 -91.000 PHE 30 1.000 9.552 14.492 -25.542 -99.200 -91.000 PHE 37 1.000 3.037 20.096 -24.956 -99.200 -91.000 TYR 53 0.840 7.443 7.411 -12.676 -99.200 -91.000 HIS 63 0.900 14.218 14.634 -8.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr1A5 MET 1 H 0.01 0.00 0.02 -0.55 8.47 7.96 2kr1A5 MET 1 HA 0.03 -0.00 0.06 -0.75 4.52 3.86 2kr1A5 MET 1 HB2 0.06 -0.03 0.10 -0.04 2.15 2.24 2kr1A5 MET 1 HB3 0.05 0.03 0.05 -0.04 2.03 2.12 2kr1A5 MET 1 HG2 0.00 -0.04 -0.04 -0.04 2.63 2.51 2kr1A5 MET 1 HG3 0.03 0.02 0.01 -0.04 2.56 2.59 2kr1A5 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2kr1A5 LYS 2 H 0.01 0.21 0.04 -0.55 8.42 8.13 2kr1A5 LYS 2 HA 0.00 0.06 0.53 -0.75 4.32 4.16 2kr1A5 LYS 2 HB2 0.01 0.02 0.20 -0.04 1.87 2.06 2kr1A5 LYS 2 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2kr1A5 LYS 2 HG2 -0.00 0.02 0.02 -0.04 1.46 1.45 2kr1A5 LYS 2 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2kr1A5 LYS 2 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2kr1A5 LYS 2 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2kr1A5 LYS 2 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2kr1A5 LYS 2 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2kr1A5 ARG 3 H 0.01 0.38 0.29 -0.55 8.46 8.59 2kr1A5 ARG 3 HA 0.02 0.13 0.71 -0.75 4.34 4.45 2kr1A5 ARG 3 HB2 0.04 0.15 -0.22 -0.04 1.90 1.83 2kr1A5 ARG 3 HB3 0.05 0.06 0.01 -0.04 1.80 1.87 2kr1A5 ARG 3 HG2 0.05 -0.44 -0.11 -0.04 1.67 1.13 2kr1A5 ARG 3 HG3 0.03 0.08 0.07 -0.04 1.67 1.81 2kr1A5 ARG 3 HD2 0.09 0.03 -0.05 -0.04 3.22 3.24 2kr1A5 ARG 3 HD3 0.06 0.04 -0.04 -0.04 3.22 3.24 2kr1A5 ALA 4 H 0.03 0.25 0.15 -0.55 8.40 8.28 2kr1A5 ALA 4 HA 0.10 0.11 0.50 -0.75 4.34 4.30 2kr1A5 ALA 4 HB3 0.03 0.05 0.11 -0.04 1.41 1.55 2kr1A5 ALA 5 H 0.03 0.11 -0.04 -0.55 8.40 7.96 2kr1A5 ALA 5 HA 0.03 0.13 0.37 -0.75 4.34 4.11 2kr1A5 ALA 5 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 2kr1A5 ALA 6 H 0.07 0.02 -0.46 -0.55 8.40 7.48 2kr1A5 ALA 6 HA 0.18 0.13 0.45 -0.75 4.34 4.35 2kr1A5 ALA 6 HB3 0.08 0.05 0.08 -0.04 1.41 1.59 2kr1A5 LYS 7 H 0.01 0.47 0.03 -0.55 8.42 8.38 2kr1A5 LYS 7 HA -0.12 0.06 0.47 -0.75 4.32 3.97 2kr1A5 LYS 7 HB2 -0.04 0.01 0.16 -0.04 1.87 1.96 2kr1A5 LYS 7 HB3 0.02 0.06 0.23 -0.04 1.79 2.06 2kr1A5 LYS 7 HG2 -0.10 -0.01 0.00 -0.04 1.46 1.32 2kr1A5 LYS 7 HG3 -0.26 0.02 -0.20 -0.04 1.46 0.99 2kr1A5 LYS 7 HD2 -0.14 -0.04 0.10 -0.04 1.69 1.57 2kr1A5 LYS 7 HD3 -0.10 0.00 0.03 -0.04 1.68 1.58 2kr1A5 LYS 7 HE2 -0.12 0.01 -0.01 -0.04 2.99 2.83 2kr1A5 LYS 7 HE3 -0.18 0.00 -0.04 -0.04 2.99 2.73 2kr1A5 HIS 8 H 0.13 0.52 -0.13 -0.55 8.41 8.39 2kr1A5 HIS 8 HA -0.01 0.04 0.48 -0.75 4.63 4.37 2kr1A5 HIS 8 HB2 -0.02 0.08 0.11 -0.04 3.26 3.39 2kr1A5 HIS 8 HB3 -0.03 0.01 0.04 -0.04 3.20 3.19 2kr1A5 HIS 8 HD2 -0.02 0.12 0.12 -0.04 6.97 7.14 2kr1A5 HIS 8 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2kr1A5 LEU 9 H 0.08 0.22 -0.47 -0.55 8.37 7.65 2kr1A5 LEU 9 HA 0.10 0.08 0.56 -0.75 4.35 4.33 2kr1A5 LEU 9 HB2 0.21 0.21 0.32 -0.04 1.64 2.34 2kr1A5 LEU 9 HB3 0.43 0.02 0.08 -0.04 1.64 2.13 2kr1A5 LEU 9 HG 0.34 -0.02 0.02 -0.04 1.64 1.94 2kr1A5 LEU 9 HD13 0.33 -0.00 0.02 -0.04 0.93 1.24 2kr1A5 LEU 9 HD23 0.12 0.01 0.02 -0.04 0.89 1.00 2kr1A5 ILE 10 H -0.08 0.54 -0.02 -0.55 8.25 8.14 2kr1A5 ILE 10 HA 0.18 0.10 0.45 -0.75 4.18 4.15 2kr1A5 ILE 10 HB -0.15 0.14 0.15 -0.04 1.89 1.99 2kr1A5 ILE 10 HG12 -0.71 -0.01 0.02 -0.04 1.49 0.75 2kr1A5 ILE 10 HG13 -0.83 0.21 0.14 -0.04 1.21 0.69 2kr1A5 ILE 10 HG23 -0.07 -0.03 -0.12 -0.04 0.93 0.67 2kr1A5 ILE 10 HD13 -0.39 -0.03 -0.02 -0.04 0.88 0.39 2kr1A5 GLU 11 H -0.01 0.39 -0.30 -0.55 8.60 8.13 2kr1A5 GLU 11 HA 0.07 -0.01 0.46 -0.75 4.29 4.06 2kr1A5 GLU 11 HB2 -0.13 0.06 0.13 -0.04 2.09 2.10 2kr1A5 GLU 11 HB3 -0.03 0.21 0.18 -0.04 1.99 2.31 2kr1A5 GLU 11 HG2 0.04 0.01 -0.13 -0.04 2.34 2.22 2kr1A5 GLU 11 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 2kr1A5 ARG 12 H 0.05 0.36 -0.39 -0.55 8.46 7.93 2kr1A5 ARG 12 HA 0.01 0.03 0.51 -0.75 4.34 4.13 2kr1A5 ARG 12 HB2 -0.12 0.18 0.16 -0.04 1.90 2.08 2kr1A5 ARG 12 HB3 -0.11 -0.05 0.02 -0.04 1.80 1.61 2kr1A5 ARG 12 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.54 2kr1A5 ARG 12 HG3 0.01 0.41 0.21 -0.04 1.67 2.26 2kr1A5 ARG 12 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.15 2kr1A5 ARG 12 HD3 -0.04 0.19 -0.07 -0.04 3.22 3.26 2kr1A5 TYR 13 H 0.13 0.41 -0.11 -0.55 8.29 8.17 2kr1A5 TYR 13 HA 0.07 0.08 0.54 -0.75 4.56 4.49 2kr1A5 TYR 13 HB2 0.10 0.09 0.22 -0.04 3.06 3.42 2kr1A5 TYR 13 HB3 0.08 -0.05 0.08 -0.04 2.98 3.05 2kr1A5 TYR 13 HD2 0.11 0.01 -0.07 -0.04 7.15 7.16 2kr1A5 TYR 13 HE2 0.13 -0.01 -0.26 -0.04 6.85 6.67 2kr1A5 TYR 14 H 0.28 0.49 -0.17 -0.55 8.29 8.34 2kr1A5 TYR 14 HA 0.08 0.10 0.44 -0.75 4.56 4.43 2kr1A5 TYR 14 HB2 0.05 0.06 0.12 -0.04 3.06 3.25 2kr1A5 TYR 14 HB3 0.05 0.07 0.18 -0.04 2.98 3.23 2kr1A5 TYR 14 HD2 0.03 0.06 -0.20 -0.04 7.15 7.00 2kr1A5 TYR 14 HE2 0.01 0.13 -0.01 -0.04 6.85 6.94 2kr1A5 HIS 15 H 0.24 0.60 -0.09 -0.55 8.41 8.62 2kr1A5 HIS 15 HA -0.07 -0.08 0.45 -0.75 4.63 4.18 2kr1A5 HIS 15 HB2 0.06 0.06 0.18 -0.04 3.26 3.52 2kr1A5 HIS 15 HB3 0.01 0.10 0.17 -0.04 3.20 3.43 2kr1A5 HIS 15 HD2 0.02 -0.04 0.02 -0.04 6.97 6.93 2kr1A5 HIS 15 HE1 -0.02 0.08 -0.05 -0.04 7.75 7.71 2kr1A5 GLN 16 H 0.09 0.33 -0.47 -0.55 8.47 7.87 2kr1A5 GLN 16 HA 0.01 0.07 0.41 -0.75 4.36 4.09 2kr1A5 GLN 16 HB2 0.02 0.06 0.22 -0.04 2.15 2.41 2kr1A5 GLN 16 HB3 0.06 0.22 0.21 -0.04 2.02 2.47 2kr1A5 GLN 16 HG2 -0.01 0.04 -0.08 -0.04 2.40 2.31 2kr1A5 GLN 16 HG3 -0.01 -0.12 0.09 -0.04 2.39 2.31 2kr1A5 GLN 16 HE21 0.20 -0.06 0.06 -0.04 6.97 7.13 2kr1A5 GLN 16 HE22 0.25 0.10 0.07 -0.04 7.69 8.06 2kr1A5 LEU 17 H -0.08 0.37 -0.26 -0.55 8.37 7.85 2kr1A5 LEU 17 HA -0.56 -0.01 0.35 -0.75 4.35 3.37 2kr1A5 LEU 17 HB2 -0.07 0.05 0.14 -0.04 1.64 1.72 2kr1A5 LEU 17 HB3 0.14 -0.08 -0.00 -0.04 1.64 1.66 2kr1A5 LEU 17 HG 0.07 0.35 0.08 -0.04 1.64 2.10 2kr1A5 LEU 17 HD13 0.14 0.01 -0.09 -0.04 0.93 0.96 2kr1A5 LEU 17 HD23 0.20 -0.02 -0.19 -0.04 0.89 0.84 2kr1A5 THR 18 H -0.30 0.51 -0.00 -0.55 8.28 7.93 2kr1A5 THR 18 HA -0.12 0.09 0.49 -0.75 4.39 4.09 2kr1A5 THR 18 HB -0.23 -0.03 -0.01 -0.04 4.32 4.01 2kr1A5 THR 18 HG23 -0.53 -0.01 -0.01 -0.04 1.22 0.63 2kr1A5 GLU 19 H -0.34 0.18 0.11 -0.55 8.60 8.01 2kr1A5 GLU 19 HA -0.20 0.02 0.36 -0.75 4.29 3.72 2kr1A5 GLU 19 HB2 -1.15 0.25 0.17 -0.04 2.09 1.32 2kr1A5 GLU 19 HB3 -0.45 -0.05 0.01 -0.04 1.99 1.46 2kr1A5 GLU 19 HG2 -0.35 -0.07 0.11 -0.04 2.34 1.99 2kr1A5 GLU 19 HG3 -0.45 -0.01 0.05 -0.04 2.34 1.89 2kr1A5 GLY 20 H -0.25 0.45 -0.02 -0.55 8.43 8.06 2kr1A5 GLY 20 HA2 -0.15 0.25 0.27 -0.51 4.01 3.87 2kr1A5 GLY 20 HA3 -0.11 -0.04 0.46 -0.51 4.01 3.82 2kr1A5 CYS 21 H -0.03 0.19 0.08 -0.55 8.50 8.19 2kr1A5 CYS 21 HA 0.06 0.18 0.63 -0.75 4.58 4.70 2kr1A5 CYS 21 HB2 0.01 -0.02 0.11 -0.04 2.97 3.03 2kr1A5 CYS 21 HB3 0.02 0.05 -0.12 -0.04 2.97 2.88 2kr1A5 GLY 22 H -0.01 0.08 0.06 -0.55 8.43 8.01 2kr1A5 GLY 22 HA2 -0.01 0.03 0.35 -0.51 4.01 3.88 2kr1A5 GLY 22 HA3 0.00 0.09 0.36 -0.51 4.01 3.96 2kr1A5 ASN 23 H 0.00 0.21 -0.75 -0.55 8.53 7.44 2kr1A5 ASN 23 HA 0.00 -0.03 0.29 -0.75 4.76 4.26 2kr1A5 ASN 23 HB2 0.00 0.07 0.02 -0.04 2.88 2.93 2kr1A5 ASN 23 HB3 -0.00 0.00 -0.10 -0.04 2.79 2.66 2kr1A5 ASN 23 HD21 0.00 0.02 -0.89 -0.04 7.03 6.11 2kr1A5 ASN 23 HD22 0.00 0.07 -0.36 -0.04 7.74 7.41 2kr1A5 GLU 24 H 0.00 0.04 0.12 -0.55 8.60 8.22 2kr1A5 GLU 24 HA 0.00 0.11 0.37 -0.75 4.29 4.02 2kr1A5 GLU 24 HB2 0.00 0.02 0.16 -0.04 2.09 2.24 2kr1A5 GLU 24 HB3 0.00 -0.13 0.20 -0.04 1.99 2.03 2kr1A5 GLU 24 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2kr1A5 GLU 24 HG3 0.00 0.03 -0.13 -0.04 2.34 2.21 2kr1A5 ALA 25 H 0.00 0.05 -0.03 -0.55 8.40 7.88 2kr1A5 ALA 25 HA 0.00 0.19 0.70 -0.75 4.34 4.48 2kr1A5 ALA 25 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2kr1A5 CYS 26 H 0.00 0.56 -0.02 -0.55 8.50 8.50 2kr1A5 CYS 26 HA 0.00 0.03 0.59 -0.75 4.58 4.45 2kr1A5 CYS 26 HB2 -0.00 0.01 -0.14 -0.04 2.97 2.80 2kr1A5 CYS 26 HB3 -0.00 0.16 -0.17 -0.04 2.97 2.91 2kr1A5 THR 27 H 0.01 0.17 0.03 -0.55 8.28 7.93 2kr1A5 THR 27 HA 0.01 0.10 0.33 -0.75 4.39 4.07 2kr1A5 THR 27 HB 0.01 0.03 0.01 -0.04 4.32 4.32 2kr1A5 THR 27 HG23 0.01 0.01 0.08 -0.04 1.22 1.27 2kr1A5 ASN 28 H 0.01 0.48 -0.36 -0.55 8.53 8.11 2kr1A5 ASN 28 HA 0.03 0.01 0.43 -0.75 4.76 4.48 2kr1A5 ASN 28 HB2 0.05 0.13 -0.19 -0.04 2.88 2.83 2kr1A5 ASN 28 HB3 0.04 0.01 -0.23 -0.04 2.79 2.56 2kr1A5 ASN 28 HD21 0.08 -0.09 -0.27 -0.04 7.03 6.71 2kr1A5 ASN 28 HD22 0.19 0.22 -0.06 -0.04 7.74 8.05 2kr1A5 GLU 29 H -0.03 0.15 0.03 -0.55 8.60 8.20 2kr1A5 GLU 29 HA -0.06 0.06 0.35 -0.75 4.29 3.88 2kr1A5 GLU 29 HB2 -0.33 0.06 -0.01 -0.04 2.09 1.77 2kr1A5 GLU 29 HB3 -0.15 0.01 0.07 -0.04 1.99 1.88 2kr1A5 GLU 29 HG2 -0.14 -0.05 0.10 -0.04 2.34 2.21 2kr1A5 GLU 29 HG3 -1.06 0.03 -0.04 -0.04 2.34 1.23 2kr1A5 PHE 30 H 0.02 0.03 -0.26 -0.55 8.34 7.58 2kr1A5 PHE 30 HA 0.20 0.11 0.54 -0.75 4.62 4.72 2kr1A5 PHE 30 HB2 0.09 0.03 0.13 -0.04 3.15 3.36 2kr1A5 PHE 30 HB3 0.11 0.03 0.10 -0.04 3.06 3.26 2kr1A5 PHE 30 HD2 0.09 0.01 0.00 -0.04 7.28 7.35 2kr1A5 PHE 30 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 2kr1A5 PHE 30 HZ 0.03 0.01 -0.02 -0.04 7.32 7.29 2kr1A5 CYS 31 H 0.07 0.45 -0.35 -0.55 8.50 8.12 2kr1A5 CYS 31 HA -0.21 0.05 0.33 -0.75 4.58 4.00 2kr1A5 CYS 31 HB2 0.01 0.01 -0.33 -0.04 2.97 2.62 2kr1A5 CYS 31 HB3 -0.03 0.06 -0.17 -0.04 2.97 2.80 2kr1A5 ALA 32 H -0.54 0.59 0.23 -0.55 8.40 8.14 2kr1A5 ALA 32 HA -0.26 0.10 0.74 -0.75 4.34 4.17 2kr1A5 ALA 32 HB3 -0.31 0.06 -0.05 -0.04 1.41 1.07 2kr1A5 SER 33 H -0.02 0.20 0.13 -0.55 8.46 8.22 2kr1A5 SER 33 HA -0.00 0.03 0.28 -0.75 4.49 4.04 2kr1A5 SER 33 HB2 -0.03 0.11 0.31 -0.04 3.95 4.30 2kr1A5 SER 33 HB3 -0.01 0.35 0.01 -0.04 3.93 4.24 2kr1A5 CYS 34 H 0.01 0.13 -0.15 -0.55 8.50 7.94 2kr1A5 CYS 34 HA 0.02 0.23 0.87 -0.75 4.58 4.94 2kr1A5 CYS 34 HB2 0.07 0.15 0.21 -0.04 2.97 3.36 2kr1A5 CYS 34 HB3 0.03 -0.15 0.10 -0.04 2.97 2.91 2kr1A5 PRO 35 HA 0.03 0.12 0.51 -0.51 4.44 4.59 2kr1A5 PRO 35 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 2kr1A5 PRO 35 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 2kr1A5 PRO 35 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2kr1A5 PRO 35 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2kr1A5 PRO 35 HD2 0.01 0.12 0.29 -0.04 3.68 4.06 2kr1A5 PRO 35 HD3 0.01 0.25 0.15 -0.04 3.65 4.02 2kr1A5 THR 36 H 0.03 0.09 -0.26 -0.55 8.28 7.59 2kr1A5 THR 36 HA -0.01 0.06 0.42 -0.75 4.39 4.11 2kr1A5 THR 36 HB -0.04 -0.03 0.05 -0.04 4.32 4.26 2kr1A5 THR 36 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 2kr1A5 PHE 37 H 0.14 0.17 -0.38 -0.55 8.34 7.73 2kr1A5 PHE 37 HA -0.04 0.05 0.59 -0.75 4.62 4.46 2kr1A5 PHE 37 HB2 -0.01 0.19 0.08 -0.04 3.15 3.37 2kr1A5 PHE 37 HB3 -0.01 0.05 0.18 -0.04 3.06 3.23 2kr1A5 PHE 37 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.16 2kr1A5 PHE 37 HE2 0.03 -0.07 -0.02 -0.04 7.38 7.28 2kr1A5 PHE 37 HZ 0.00 -0.14 -0.00 -0.04 7.32 7.14 2kr1A5 LEU 38 H -0.40 0.14 0.18 -0.55 8.37 7.73 2kr1A5 LEU 38 HA -0.21 0.11 0.73 -0.75 4.35 4.22 2kr1A5 LEU 38 HB2 -0.17 0.05 0.08 -0.04 1.64 1.56 2kr1A5 LEU 38 HB3 -0.28 -0.05 0.10 -0.04 1.64 1.36 2kr1A5 LEU 38 HG -0.18 0.08 -0.35 -0.04 1.64 1.15 2kr1A5 LEU 38 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.82 2kr1A5 LEU 38 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.71 2kr1A5 ARG 39 H -0.16 0.15 0.11 -0.55 8.46 8.01 2kr1A5 ARG 39 HA -0.06 0.09 0.51 -0.75 4.34 4.13 2kr1A5 ARG 39 HB2 -0.03 -0.05 0.19 -0.04 1.90 1.97 2kr1A5 ARG 39 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 2kr1A5 ARG 39 HG2 0.06 0.05 0.08 -0.04 1.67 1.82 2kr1A5 ARG 39 HG3 0.04 -0.03 0.06 -0.04 1.67 1.70 2kr1A5 ARG 39 HD2 0.10 -0.01 0.06 -0.04 3.22 3.33 2kr1A5 ARG 39 HD3 0.33 0.04 0.05 -0.04 3.22 3.60 2kr1A5 MET 40 H -0.10 0.22 0.25 -0.55 8.47 8.30 2kr1A5 MET 40 HA -0.05 0.10 0.71 -0.75 4.52 4.53 2kr1A5 MET 40 HB2 0.01 -0.17 0.09 -0.04 2.15 2.04 2kr1A5 MET 40 HB3 -0.09 0.10 0.03 -0.04 2.03 2.04 2kr1A5 MET 40 HG2 0.22 0.05 0.03 -0.04 2.63 2.89 2kr1A5 MET 40 HG3 0.11 0.03 -0.19 -0.04 2.56 2.46 2kr1A5 MET 40 HE3 0.09 -0.03 -0.21 -0.04 2.10 1.91 2kr1A5 ASP 41 H 0.02 0.07 0.14 -0.55 8.40 8.08 2kr1A5 ASP 41 HA 0.03 0.22 0.53 -0.75 4.63 4.65 2kr1A5 ASP 41 HB2 0.02 0.15 0.14 -0.04 2.71 2.98 2kr1A5 ASP 41 HB3 0.03 -0.14 0.14 -0.04 2.70 2.68 2kr1A5 ASN 42 H 0.05 0.21 0.18 -0.55 8.53 8.42 2kr1A5 ASN 42 HA 0.08 0.19 0.43 -0.75 4.76 4.71 2kr1A5 ASN 42 HB2 0.21 0.06 0.05 -0.04 2.88 3.16 2kr1A5 ASN 42 HB3 0.08 0.10 0.12 -0.04 2.79 3.05 2kr1A5 ASN 42 HD21 0.05 0.04 0.14 -0.04 7.03 7.21 2kr1A5 ASN 42 HD22 0.04 0.05 0.07 -0.04 7.74 7.86 2kr1A5 ASN 43 H 0.07 0.10 -0.05 -0.55 8.53 8.11 2kr1A5 ASN 43 HA 0.08 0.15 0.50 -0.75 4.76 4.74 2kr1A5 ASN 43 HB2 0.04 0.05 0.10 -0.04 2.88 3.03 2kr1A5 ASN 43 HB3 0.04 -0.03 0.06 -0.04 2.79 2.82 2kr1A5 ASN 43 HD21 0.02 0.01 0.03 -0.04 7.03 7.04 2kr1A5 ASN 43 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 2kr1A5 ALA 44 H 0.06 0.01 -0.28 -0.55 8.40 7.65 2kr1A5 ALA 44 HA 0.05 0.09 0.42 -0.75 4.34 4.14 2kr1A5 ALA 44 HB3 0.04 0.07 0.10 -0.04 1.41 1.58 2kr1A5 ALA 45 H 0.11 0.39 -0.35 -0.55 8.40 8.01 2kr1A5 ALA 45 HA 0.13 0.07 0.40 -0.75 4.34 4.18 2kr1A5 ALA 45 HB3 0.01 0.05 0.01 -0.04 1.41 1.45 2kr1A5 ALA 46 H 0.22 0.26 -0.37 -0.55 8.40 7.96 2kr1A5 ALA 46 HA 0.25 0.08 0.60 -0.75 4.34 4.52 2kr1A5 ALA 46 HB3 0.03 0.04 0.13 -0.04 1.41 1.58 2kr1A5 ILE 47 H 0.08 0.48 -0.11 -0.55 8.25 8.15 2kr1A5 ILE 47 HA 0.02 0.06 0.50 -0.75 4.18 4.01 2kr1A5 ILE 47 HB 0.04 0.12 0.20 -0.04 1.89 2.21 2kr1A5 ILE 47 HG12 0.04 0.27 0.09 -0.04 1.49 1.85 2kr1A5 ILE 47 HG13 0.02 -0.04 0.01 -0.04 1.21 1.16 2kr1A5 ILE 47 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2kr1A5 ILE 47 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2kr1A5 LYS 48 H 0.07 0.54 -0.10 -0.55 8.42 8.38 2kr1A5 LYS 48 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 2kr1A5 LYS 48 HB2 0.08 0.09 0.13 -0.04 1.87 2.12 2kr1A5 LYS 48 HB3 0.11 0.07 0.05 -0.04 1.79 1.98 2kr1A5 LYS 48 HG2 0.15 0.04 -0.00 -0.04 1.46 1.60 2kr1A5 LYS 48 HG3 0.03 -0.00 0.02 -0.04 1.46 1.46 2kr1A5 LYS 48 HD2 -0.04 -0.11 0.08 -0.04 1.69 1.58 2kr1A5 LYS 48 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2kr1A5 LYS 48 HE2 -0.21 -0.00 -0.00 -0.04 2.99 2.74 2kr1A5 LYS 48 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 2kr1A5 ALA 49 H 0.10 0.24 -0.64 -0.55 8.40 7.56 2kr1A5 ALA 49 HA 0.11 0.04 0.45 -0.75 4.34 4.19 2kr1A5 ALA 49 HB3 0.19 0.11 0.12 -0.04 1.41 1.78 2kr1A5 LEU 50 H 0.02 0.42 -0.22 -0.55 8.37 8.04 2kr1A5 LEU 50 HA 0.02 0.03 0.48 -0.75 4.35 4.13 2kr1A5 LEU 50 HB2 0.00 0.18 0.22 -0.04 1.64 2.00 2kr1A5 LEU 50 HB3 0.02 -0.04 0.01 -0.04 1.64 1.58 2kr1A5 LEU 50 HG -0.02 -0.03 0.04 -0.04 1.64 1.59 2kr1A5 LEU 50 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 2kr1A5 LEU 50 HD23 -0.04 0.03 0.02 -0.04 0.89 0.86 2kr1A5 GLU 51 H -0.03 0.41 -0.13 -0.55 8.60 8.30 2kr1A5 GLU 51 HA -0.05 0.06 0.51 -0.75 4.29 4.05 2kr1A5 GLU 51 HB2 -0.08 0.04 0.17 -0.04 2.09 2.18 2kr1A5 GLU 51 HB3 -0.07 -0.00 0.02 -0.04 1.99 1.90 2kr1A5 GLU 51 HG2 -0.01 0.22 -0.15 -0.04 2.34 2.37 2kr1A5 GLU 51 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 2kr1A5 LEU 52 H -0.18 0.64 -0.03 -0.55 8.37 8.26 2kr1A5 LEU 52 HA -0.31 -0.02 0.27 -0.75 4.35 3.53 2kr1A5 LEU 52 HB2 -0.45 0.11 0.08 -0.04 1.64 1.34 2kr1A5 LEU 52 HB3 -0.36 -0.05 0.00 -0.04 1.64 1.19 2kr1A5 LEU 52 HG -0.17 0.20 0.13 -0.04 1.64 1.76 2kr1A5 LEU 52 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 2kr1A5 LEU 52 HD23 -0.65 -0.04 -0.01 -0.04 0.89 0.14 2kr1A5 TYR 53 H -0.28 0.21 -0.68 -0.55 8.29 6.99 2kr1A5 TYR 53 HA -0.53 0.05 0.43 -0.75 4.56 3.76 2kr1A5 TYR 53 HB2 -0.13 0.12 0.14 -0.04 3.06 3.15 2kr1A5 TYR 53 HB3 -0.13 0.10 0.21 -0.04 2.98 3.12 2kr1A5 TYR 53 HD2 0.12 0.03 -0.03 -0.04 7.15 7.22 2kr1A5 TYR 53 HE2 0.07 -0.04 0.01 -0.04 6.85 6.85 2kr1A5 LYS 54 H -0.06 0.45 -0.05 -0.55 8.42 8.21 2kr1A5 LYS 54 HA -0.30 0.05 0.33 -0.75 4.32 3.65 2kr1A5 LYS 54 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.80 2kr1A5 LYS 54 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 2kr1A5 LYS 54 HG2 -0.03 0.25 0.27 -0.04 1.46 1.91 2kr1A5 LYS 54 HG3 -0.06 0.03 0.03 -0.04 1.46 1.41 2kr1A5 LYS 54 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 2kr1A5 LYS 54 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2kr1A5 LYS 54 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 2kr1A5 LYS 54 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 2kr1A5 ILE 55 H -0.14 0.47 -0.10 -0.55 8.25 7.92 2kr1A5 ILE 55 HA -0.08 0.08 0.53 -0.75 4.18 3.96 2kr1A5 ILE 55 HB -0.08 -0.03 0.06 -0.04 1.89 1.80 2kr1A5 ILE 55 HG12 -0.19 0.12 -0.06 -0.04 1.49 1.33 2kr1A5 ILE 55 HG13 -0.14 -0.01 -0.32 -0.04 1.21 0.69 2kr1A5 ILE 55 HG23 -0.07 0.02 -0.00 -0.04 0.93 0.83 2kr1A5 ILE 55 HD13 -0.19 -0.03 -0.15 -0.04 0.88 0.47 2kr1A5 ASN 56 H -0.17 0.14 -0.71 -0.55 8.53 7.24 2kr1A5 ASN 56 HA -0.02 0.11 0.33 -0.75 4.76 4.43 2kr1A5 ASN 56 HB2 -0.05 0.07 -0.12 -0.04 2.88 2.74 2kr1A5 ASN 56 HB3 -0.03 -0.06 0.15 -0.04 2.79 2.82 2kr1A5 ASN 56 HD21 -0.10 -0.06 -0.01 -0.04 7.03 6.82 2kr1A5 ASN 56 HD22 -0.06 -0.04 -0.07 -0.04 7.74 7.52 2kr1A5 ALA 57 H -0.10 0.46 0.02 -0.55 8.40 8.24 2kr1A5 ALA 57 HA 0.00 0.10 0.41 -0.75 4.34 4.10 2kr1A5 ALA 57 HB3 -0.15 -0.04 0.06 -0.04 1.41 1.24 2kr1A5 LYS 58 H 0.12 0.04 0.09 -0.55 8.42 8.11 2kr1A5 LYS 58 HA 0.08 0.09 0.34 -0.75 4.32 4.08 2kr1A5 LYS 58 HB2 0.19 -0.07 0.15 -0.04 1.87 2.10 2kr1A5 LYS 58 HB3 0.10 0.10 -0.00 -0.04 1.79 1.94 2kr1A5 LYS 58 HG2 0.09 0.07 0.04 -0.04 1.46 1.62 2kr1A5 LYS 58 HG3 0.17 -0.06 0.11 -0.04 1.46 1.63 2kr1A5 LYS 58 HD2 0.11 -0.00 0.04 -0.04 1.69 1.80 2kr1A5 LYS 58 HD3 0.16 -0.14 0.06 -0.04 1.68 1.71 2kr1A5 LYS 58 HE2 0.05 0.00 0.06 -0.04 2.99 3.07 2kr1A5 LYS 58 HE3 0.07 0.06 0.03 -0.04 2.99 3.11 2kr1A5 LEU 59 H 0.04 0.23 0.25 -0.55 8.37 8.35 2kr1A5 LEU 59 HA -0.09 0.03 0.74 -0.75 4.35 4.28 2kr1A5 LEU 59 HB2 -0.07 -0.00 0.13 -0.04 1.64 1.65 2kr1A5 LEU 59 HB3 -0.09 0.16 -0.08 -0.04 1.64 1.59 2kr1A5 LEU 59 HG -0.50 0.06 -0.05 -0.04 1.64 1.12 2kr1A5 LEU 59 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.80 2kr1A5 LEU 59 HD23 -0.64 0.00 -0.06 -0.04 0.89 0.15 2kr1A5 CYS 60 H -0.04 0.02 0.14 -0.55 8.50 8.08 2kr1A5 CYS 60 HA 0.00 0.15 0.70 -0.75 4.58 4.68 2kr1A5 CYS 60 HB2 0.02 0.03 -0.15 -0.04 2.97 2.83 2kr1A5 CYS 60 HB3 0.00 -0.00 0.00 -0.04 2.97 2.93 2kr1A5 ASP 61 H -0.04 -0.10 0.12 -0.55 8.40 7.83 2kr1A5 ASP 61 HA -0.03 0.13 0.61 -0.75 4.63 4.58 2kr1A5 ASP 61 HB2 -0.07 -0.06 0.08 -0.04 2.71 2.61 2kr1A5 ASP 61 HB3 -0.09 0.06 0.05 -0.04 2.70 2.67 2kr1A5 PRO 62 HA 0.01 0.05 0.20 -0.51 4.44 4.19 2kr1A5 PRO 62 HB2 -0.02 -0.00 -0.07 -0.04 2.28 2.14 2kr1A5 PRO 62 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2kr1A5 PRO 62 HG2 -0.05 0.00 0.08 -0.04 2.03 2.02 2kr1A5 PRO 62 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 2kr1A5 PRO 62 HD2 -0.07 0.05 0.20 -0.04 3.68 3.82 2kr1A5 PRO 62 HD3 -0.03 0.17 0.20 -0.04 3.65 3.94 2kr1A5 HIS 63 H 0.08 0.16 0.03 -0.55 8.41 8.14 2kr1A5 HIS 63 HA -0.03 0.16 0.80 -0.75 4.63 4.81 2kr1A5 HIS 63 HB2 -0.04 0.08 -0.01 -0.04 3.26 3.24 2kr1A5 HIS 63 HB3 -0.02 -0.00 0.17 -0.04 3.20 3.31 2kr1A5 HIS 63 HD2 -0.01 0.01 0.00 -0.04 6.97 6.94 2kr1A5 HIS 63 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2kr1A5 PRO 64 HA -0.02 0.12 0.38 -0.51 4.44 4.41 2kr1A5 PRO 64 HB2 -0.10 -0.00 0.03 -0.04 2.28 2.17 2kr1A5 PRO 64 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 2kr1A5 PRO 64 HG2 -0.08 0.02 -0.01 -0.04 2.03 1.92 2kr1A5 PRO 64 HG3 -0.05 0.03 -0.08 -0.04 2.03 1.89 2kr1A5 PRO 64 HD2 -0.18 0.08 0.09 -0.04 3.68 3.63 2kr1A5 PRO 64 HD3 -0.07 0.29 -0.33 -0.04 3.65 3.49