============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 37 1.000 4.865 2.946 2.026 -99.200 -91.000 PHE 54 1.000 -1.595 -0.497 -3.765 -99.200 -91.000 PHE 66 1.000 -5.738 2.983 1.133 -99.200 -91.000 PHE 69 1.000 1.603 12.608 3.835 -99.200 -91.000 PHE 81 1.000 -6.811 -0.440 3.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr5A20 ALA 1 HA 0.03 -0.09 0.19 -0.75 4.34 3.71 2kr5A20 ALA 1 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 2kr5A20 MET 2 H -0.01 0.12 0.06 -0.55 8.47 8.09 2kr5A20 MET 2 HA -0.01 0.21 0.96 -0.75 4.52 4.94 2kr5A20 MET 2 HB2 -0.04 -0.03 -0.03 -0.04 2.15 2.01 2kr5A20 MET 2 HB3 -0.03 0.02 0.07 -0.04 2.03 2.06 2kr5A20 MET 2 HG2 -0.02 0.06 0.01 -0.04 2.63 2.64 2kr5A20 MET 2 HG3 -0.01 0.04 -0.01 -0.04 2.56 2.53 2kr5A20 MET 2 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 2kr5A20 ALA 3 H -0.01 0.20 0.12 -0.55 8.40 8.16 2kr5A20 ALA 3 HA -0.01 0.10 0.45 -0.75 4.34 4.13 2kr5A20 ALA 3 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2kr5A20 LYS 4 H -0.03 0.05 -0.38 -0.55 8.42 7.52 2kr5A20 LYS 4 HA -0.04 0.09 0.63 -0.75 4.32 4.25 2kr5A20 LYS 4 HB2 -0.02 -0.02 -0.12 -0.04 1.87 1.67 2kr5A20 LYS 4 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.78 2kr5A20 LYS 4 HG2 -0.04 0.27 -0.11 -0.04 1.46 1.54 2kr5A20 LYS 4 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.41 2kr5A20 LYS 4 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 2kr5A20 LYS 4 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.61 2kr5A20 LYS 4 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2kr5A20 LYS 4 HE3 -0.03 0.11 0.01 -0.04 2.99 3.03 2kr5A20 GLY 5 H -0.07 0.11 0.01 -0.55 8.43 7.93 2kr5A20 GLY 5 HA2 -0.11 0.11 0.54 -0.51 4.01 4.04 2kr5A20 GLY 5 HA3 -0.14 0.00 0.32 -0.51 4.01 3.67 2kr5A20 VAL 6 H -0.21 0.12 0.08 -0.55 8.24 7.68 2kr5A20 VAL 6 HA -0.09 0.09 0.49 -0.75 4.13 3.87 2kr5A20 VAL 6 HB -0.15 0.18 0.26 -0.04 2.12 2.36 2kr5A20 VAL 6 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 2kr5A20 VAL 6 HG23 -0.18 -0.01 0.03 -0.04 0.95 0.75 2kr5A20 GLY 7 H -0.12 0.56 0.26 -0.55 8.43 8.59 2kr5A20 GLY 7 HA2 -0.07 -0.07 0.48 -0.51 4.01 3.84 2kr5A20 GLY 7 HA3 -0.06 0.13 0.59 -0.51 4.01 4.16 2kr5A20 VAL 8 H -0.06 0.09 -0.01 -0.55 8.24 7.71 2kr5A20 VAL 8 HA -0.05 0.24 0.83 -0.75 4.13 4.41 2kr5A20 VAL 8 HB -0.06 -0.08 0.08 -0.04 2.12 2.02 2kr5A20 VAL 8 HG13 -0.08 0.05 -0.16 -0.04 0.97 0.74 2kr5A20 VAL 8 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.72 2kr5A20 SER 9 H -0.03 0.14 0.16 -0.55 8.46 8.18 2kr5A20 SER 9 HA -0.02 0.22 0.61 -0.75 4.49 4.54 2kr5A20 SER 9 HB2 -0.02 -0.13 0.12 -0.04 3.95 3.87 2kr5A20 SER 9 HB3 -0.02 -0.02 0.19 -0.04 3.93 4.05 2kr5A20 ASN 10 H -0.01 0.24 0.18 -0.55 8.53 8.39 2kr5A20 ASN 10 HA -0.01 0.13 0.47 -0.75 4.76 4.59 2kr5A20 ASN 10 HB2 -0.01 0.09 0.12 -0.04 2.88 3.04 2kr5A20 ASN 10 HB3 -0.01 -0.00 0.12 -0.04 2.79 2.86 2kr5A20 ASN 10 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 2kr5A20 ASN 10 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 2kr5A20 GLU 11 H -0.01 0.08 -0.24 -0.55 8.60 7.88 2kr5A20 GLU 11 HA -0.01 0.11 0.41 -0.75 4.29 4.05 2kr5A20 GLU 11 HB2 -0.01 0.07 0.09 -0.04 2.09 2.19 2kr5A20 GLU 11 HB3 -0.02 -0.08 0.08 -0.04 1.99 1.93 2kr5A20 GLU 11 HG2 -0.02 0.03 -0.36 -0.04 2.34 1.95 2kr5A20 GLU 11 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 2kr5A20 LYS 12 H -0.03 0.19 -0.22 -0.55 8.42 7.80 2kr5A20 LYS 12 HA -0.05 0.09 0.47 -0.75 4.32 4.09 2kr5A20 LYS 12 HB2 -0.06 0.07 0.08 -0.04 1.87 1.92 2kr5A20 LYS 12 HB3 -0.11 0.01 -0.01 -0.04 1.79 1.64 2kr5A20 LYS 12 HG2 -0.07 0.08 -0.00 -0.04 1.46 1.43 2kr5A20 LYS 12 HG3 -0.05 0.03 0.03 -0.04 1.46 1.43 2kr5A20 LYS 12 HD2 -0.03 -0.16 0.05 -0.04 1.69 1.51 2kr5A20 LYS 12 HD3 -0.04 -0.10 0.10 -0.04 1.68 1.60 2kr5A20 LYS 12 HE2 -0.03 0.11 0.01 -0.04 2.99 3.03 2kr5A20 LYS 12 HE3 -0.03 0.08 0.01 -0.04 2.99 3.02 2kr5A20 LEU 13 H -0.03 0.28 -0.42 -0.55 8.37 7.66 2kr5A20 LEU 13 HA -0.03 0.03 0.42 -0.75 4.35 4.03 2kr5A20 LEU 13 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 2kr5A20 LEU 13 HB3 -0.01 0.09 0.07 -0.04 1.64 1.76 2kr5A20 LEU 13 HG 0.01 -0.06 0.10 -0.04 1.64 1.66 2kr5A20 LEU 13 HD13 0.01 -0.00 0.00 -0.04 0.93 0.89 2kr5A20 LEU 13 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 2kr5A20 ASP 14 H -0.01 0.47 -0.23 -0.55 8.40 8.08 2kr5A20 ASP 14 HA 0.01 0.11 0.78 -0.75 4.63 4.77 2kr5A20 ASP 14 HB2 -0.00 0.10 0.18 -0.04 2.71 2.95 2kr5A20 ASP 14 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 2kr5A20 ALA 15 H -0.01 0.35 -0.16 -0.55 8.40 8.03 2kr5A20 ALA 15 HA 0.02 0.08 0.46 -0.75 4.34 4.15 2kr5A20 ALA 15 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 2kr5A20 VAL 16 H -0.02 0.65 -0.05 -0.55 8.24 8.26 2kr5A20 VAL 16 HA 0.06 0.04 0.38 -0.75 4.13 3.86 2kr5A20 VAL 16 HB -0.22 0.07 0.08 -0.04 2.12 2.00 2kr5A20 VAL 16 HG13 0.01 -0.00 0.03 -0.04 0.97 0.96 2kr5A20 VAL 16 HG23 0.17 -0.02 -0.13 -0.04 0.95 0.93 2kr5A20 MET 17 H 0.05 0.28 -0.61 -0.55 8.47 7.64 2kr5A20 MET 17 HA 0.11 0.01 0.26 -0.75 4.52 4.15 2kr5A20 MET 17 HB2 0.04 0.17 0.05 -0.04 2.15 2.38 2kr5A20 MET 17 HB3 0.05 -0.03 0.06 -0.04 2.03 2.07 2kr5A20 MET 17 HG2 0.07 -0.10 -0.02 -0.04 2.63 2.54 2kr5A20 MET 17 HG3 0.04 0.27 0.09 -0.04 2.56 2.92 2kr5A20 MET 17 HE3 0.02 -0.00 0.10 -0.04 2.10 2.18 2kr5A20 ARG 18 H 0.06 0.33 -0.35 -0.55 8.46 7.95 2kr5A20 ARG 18 HA 0.05 0.05 0.48 -0.75 4.34 4.16 2kr5A20 ARG 18 HB2 0.04 -0.03 0.10 -0.04 1.90 1.97 2kr5A20 ARG 18 HB3 0.04 0.05 0.13 -0.04 1.80 1.98 2kr5A20 ARG 18 HG2 0.05 0.42 0.17 -0.04 1.67 2.27 2kr5A20 ARG 18 HG3 0.06 -0.04 -0.30 -0.04 1.67 1.35 2kr5A20 ARG 18 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.17 2kr5A20 ARG 18 HD3 0.03 -0.01 0.03 -0.04 3.22 3.22 2kr5A20 VAL 19 H 0.11 0.34 -0.31 -0.55 8.24 7.83 2kr5A20 VAL 19 HA 0.08 0.09 0.48 -0.75 4.13 4.03 2kr5A20 VAL 19 HB 0.28 0.10 0.13 -0.04 2.12 2.59 2kr5A20 VAL 19 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 2kr5A20 VAL 19 HG23 0.13 0.03 -0.03 -0.04 0.95 1.05 2kr5A20 VAL 20 H 0.17 0.61 -0.03 -0.55 8.24 8.43 2kr5A20 VAL 20 HA 0.14 0.01 0.44 -0.75 4.13 3.97 2kr5A20 VAL 20 HB 0.18 0.07 0.14 -0.04 2.12 2.47 2kr5A20 VAL 20 HG13 0.30 -0.01 -0.18 -0.04 0.97 1.03 2kr5A20 VAL 20 HG23 0.32 0.01 -0.03 -0.04 0.95 1.21 2kr5A20 SER 21 H 0.09 0.60 -0.21 -0.55 8.46 8.39 2kr5A20 SER 21 HA 0.06 -0.04 0.31 -0.75 4.49 4.07 2kr5A20 SER 21 HB2 0.05 0.08 0.17 -0.04 3.95 4.21 2kr5A20 SER 21 HB3 0.04 -0.03 -0.02 -0.04 3.93 3.87 2kr5A20 GLU 22 H 0.06 0.35 -0.35 -0.55 8.60 8.11 2kr5A20 GLU 22 HA 0.03 0.04 0.42 -0.75 4.29 4.02 2kr5A20 GLU 22 HB2 0.04 0.09 0.15 -0.04 2.09 2.33 2kr5A20 GLU 22 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 2kr5A20 GLU 22 HG2 0.04 0.30 0.16 -0.04 2.34 2.80 2kr5A20 GLU 22 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 2kr5A20 GLU 23 H 0.05 0.41 -0.19 -0.55 8.60 8.32 2kr5A20 GLU 23 HA 0.01 0.09 0.41 -0.75 4.29 4.06 2kr5A20 GLU 23 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 2kr5A20 GLU 23 HB3 -0.02 -0.09 0.06 -0.04 1.99 1.90 2kr5A20 GLU 23 HG2 0.01 0.14 0.04 -0.04 2.34 2.49 2kr5A20 GLU 23 HG3 -0.04 -0.10 -0.05 -0.04 2.34 2.11 2kr5A20 SER 24 H 0.08 0.55 -0.11 -0.55 8.46 8.43 2kr5A20 SER 24 HA 0.09 0.06 0.61 -0.75 4.49 4.49 2kr5A20 SER 24 HB2 0.10 -0.05 -0.03 -0.04 3.95 3.93 2kr5A20 SER 24 HB3 0.23 -0.06 0.03 -0.04 3.93 4.08 2kr5A20 GLY 25 H 0.05 0.46 -0.04 -0.55 8.43 8.35 2kr5A20 GLY 25 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 2kr5A20 GLY 25 HA3 0.02 0.16 0.79 -0.51 4.01 4.47 2kr5A20 ILE 26 H 0.04 0.03 -0.05 -0.55 8.25 7.72 2kr5A20 ILE 26 HA 0.01 0.12 0.65 -0.75 4.18 4.21 2kr5A20 ILE 26 HB 0.00 -0.04 -0.08 -0.04 1.89 1.74 2kr5A20 ILE 26 HG12 -0.00 0.09 -0.17 -0.04 1.49 1.37 2kr5A20 ILE 26 HG13 0.03 -0.07 -0.21 -0.04 1.21 0.91 2kr5A20 ILE 26 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 2kr5A20 ILE 26 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2kr5A20 ALA 27 H 0.01 0.16 0.13 -0.55 8.40 8.15 2kr5A20 ALA 27 HA 0.01 0.12 0.46 -0.75 4.34 4.18 2kr5A20 ALA 27 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2kr5A20 LEU 28 H 0.01 0.20 0.18 -0.55 8.37 8.21 2kr5A20 LEU 28 HA 0.02 0.13 0.34 -0.75 4.35 4.09 2kr5A20 LEU 28 HB2 0.02 0.01 0.17 -0.04 1.64 1.80 2kr5A20 LEU 28 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 2kr5A20 LEU 28 HG 0.02 0.02 0.01 -0.04 1.64 1.64 2kr5A20 LEU 28 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 2kr5A20 LEU 28 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2kr5A20 GLU 29 H 0.01 0.05 -0.28 -0.55 8.60 7.83 2kr5A20 GLU 29 HA 0.00 0.13 0.27 -0.75 4.29 3.94 2kr5A20 GLU 29 HB2 0.00 0.01 -0.04 -0.04 2.09 2.01 2kr5A20 GLU 29 HB3 0.00 0.05 0.07 -0.04 1.99 2.08 2kr5A20 GLU 29 HG2 0.01 -0.12 0.04 -0.04 2.34 2.23 2kr5A20 GLU 29 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 2kr5A20 GLU 30 H 0.00 0.33 -0.71 -0.55 8.60 7.68 2kr5A20 GLU 30 HA -0.01 0.18 0.75 -0.75 4.29 4.46 2kr5A20 GLU 30 HB2 -0.01 0.07 -0.03 -0.04 2.09 2.08 2kr5A20 GLU 30 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2kr5A20 GLU 30 HG2 -0.00 -0.11 -0.10 -0.04 2.34 2.08 2kr5A20 GLU 30 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 2kr5A20 LEU 31 H -0.00 0.32 -0.33 -0.55 8.37 7.82 2kr5A20 LEU 31 HA -0.03 0.01 0.49 -0.75 4.35 4.06 2kr5A20 LEU 31 HB2 0.00 0.04 0.00 -0.04 1.64 1.65 2kr5A20 LEU 31 HB3 0.01 0.10 0.23 -0.04 1.64 1.93 2kr5A20 LEU 31 HG -0.00 -0.04 -0.17 -0.04 1.64 1.38 2kr5A20 LEU 31 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2kr5A20 LEU 31 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 2kr5A20 THR 32 H -0.04 0.30 0.33 -0.55 8.28 8.32 2kr5A20 THR 32 HA -0.01 0.25 0.83 -0.75 4.39 4.71 2kr5A20 THR 32 HB -0.01 -0.04 0.13 -0.04 4.32 4.36 2kr5A20 THR 32 HG23 -0.01 0.08 -0.28 -0.04 1.22 0.96 2kr5A20 ASP 33 H -0.01 0.27 0.15 -0.55 8.40 8.25 2kr5A20 ASP 33 HA -0.03 -0.03 0.54 -0.75 4.63 4.35 2kr5A20 ASP 33 HB2 0.00 -0.05 0.20 -0.04 2.71 2.82 2kr5A20 ASP 33 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 2kr5A20 ASP 34 H -0.03 0.00 -0.53 -0.55 8.40 7.30 2kr5A20 ASP 34 HA -0.02 0.12 0.55 -0.75 4.63 4.52 2kr5A20 ASP 34 HB2 -0.03 0.03 -0.02 -0.04 2.71 2.65 2kr5A20 ASP 34 HB3 -0.02 0.05 0.06 -0.04 2.70 2.74 2kr5A20 SER 35 H -0.07 0.26 -0.24 -0.55 8.46 7.86 2kr5A20 SER 35 HA -0.08 0.12 0.49 -0.75 4.49 4.27 2kr5A20 SER 35 HB2 -0.19 -0.00 0.08 -0.04 3.95 3.80 2kr5A20 SER 35 HB3 -0.16 0.01 0.00 -0.04 3.93 3.75 2kr5A20 ASN 36 H -0.10 0.25 0.10 -0.55 8.53 8.23 2kr5A20 ASN 36 HA -0.10 0.10 1.03 -0.75 4.76 5.03 2kr5A20 ASN 36 HB2 -0.04 0.14 -0.11 -0.04 2.88 2.84 2kr5A20 ASN 36 HB3 -0.03 0.01 0.12 -0.04 2.79 2.85 2kr5A20 ASN 36 HD21 0.01 0.13 -0.06 -0.04 7.03 7.07 2kr5A20 ASN 36 HD22 0.01 0.00 -0.14 -0.04 7.74 7.57 2kr5A20 PHE 37 H -0.03 0.50 0.25 -0.55 8.34 8.50 2kr5A20 PHE 37 HA 0.02 0.03 0.31 -0.75 4.62 4.23 2kr5A20 PHE 37 HB2 0.00 0.34 0.25 -0.04 3.15 3.69 2kr5A20 PHE 37 HB3 0.03 -0.02 0.01 -0.04 3.06 3.03 2kr5A20 PHE 37 HD2 0.02 0.13 -0.17 -0.04 7.28 7.22 2kr5A20 PHE 37 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 2kr5A20 PHE 37 HZ 0.08 -0.02 -0.06 -0.04 7.32 7.27 2kr5A20 ALA 38 H 0.14 0.28 0.02 -0.55 8.40 8.28 2kr5A20 ALA 38 HA 0.17 0.21 0.42 -0.75 4.34 4.39 2kr5A20 ALA 38 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 2kr5A20 ASP 39 H 0.03 0.03 -0.51 -0.55 8.40 7.41 2kr5A20 ASP 39 HA 0.02 0.14 0.52 -0.75 4.63 4.56 2kr5A20 ASP 39 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.65 2kr5A20 ASP 39 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 2kr5A20 MET 40 H 0.04 0.34 -0.19 -0.55 8.47 8.11 2kr5A20 MET 40 HA 0.01 0.11 0.66 -0.75 4.52 4.55 2kr5A20 MET 40 HB2 -0.02 -0.08 0.05 -0.04 2.15 2.07 2kr5A20 MET 40 HB3 0.05 0.03 0.12 -0.04 2.03 2.19 2kr5A20 MET 40 HG2 0.00 0.01 0.07 -0.04 2.63 2.68 2kr5A20 MET 40 HG3 -0.01 -0.10 -0.05 -0.04 2.56 2.36 2kr5A20 MET 40 HE3 0.02 0.01 -0.10 -0.04 2.10 1.99 2kr5A20 GLY 41 H 0.08 0.14 -0.21 -0.55 8.43 7.89 2kr5A20 GLY 41 HA2 0.06 0.05 0.20 -0.51 4.01 3.81 2kr5A20 GLY 41 HA3 0.04 0.22 0.89 -0.51 4.01 4.65 2kr5A20 ILE 42 H 0.13 0.43 0.19 -0.55 8.25 8.45 2kr5A20 ILE 42 HA 0.06 0.04 0.58 -0.75 4.18 4.11 2kr5A20 ILE 42 HB 0.24 -0.06 -0.13 -0.04 1.89 1.90 2kr5A20 ILE 42 HG12 0.21 0.07 0.06 -0.04 1.49 1.79 2kr5A20 ILE 42 HG13 0.65 -0.10 0.02 -0.04 1.21 1.73 2kr5A20 ILE 42 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.70 2kr5A20 ILE 42 HD13 0.12 -0.00 -0.07 -0.04 0.88 0.89 2kr5A20 ASP 43 H -0.03 0.16 0.28 -0.55 8.40 8.27 2kr5A20 ASP 43 HA -0.24 0.23 0.50 -0.75 4.63 4.37 2kr5A20 ASP 43 HB2 -0.15 -0.22 0.15 -0.04 2.71 2.46 2kr5A20 ASP 43 HB3 -0.24 -0.07 0.23 -0.04 2.70 2.59 2kr5A20 SER 44 H -0.76 0.25 0.17 -0.55 8.46 7.57 2kr5A20 SER 44 HA -0.49 0.05 0.47 -0.75 4.49 3.77 2kr5A20 SER 44 HB2 -0.25 0.07 0.01 -0.04 3.95 3.74 2kr5A20 SER 44 HB3 -0.61 0.08 0.12 -0.04 3.93 3.48 2kr5A20 LEU 45 H -0.23 0.07 -0.17 -0.55 8.37 7.49 2kr5A20 LEU 45 HA -0.12 0.15 0.38 -0.75 4.35 4.00 2kr5A20 LEU 45 HB2 -0.11 0.03 0.11 -0.04 1.64 1.63 2kr5A20 LEU 45 HB3 -0.10 -0.06 0.13 -0.04 1.64 1.57 2kr5A20 LEU 45 HG -0.06 0.05 0.01 -0.04 1.64 1.60 2kr5A20 LEU 45 HD13 -0.06 0.01 -0.20 -0.04 0.93 0.64 2kr5A20 LEU 45 HD23 -0.07 0.01 0.02 -0.04 0.89 0.81 2kr5A20 SER 46 H -0.11 0.06 -0.10 -0.55 8.46 7.77 2kr5A20 SER 46 HA -0.07 0.12 0.34 -0.75 4.49 4.12 2kr5A20 SER 46 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.94 2kr5A20 SER 46 HB3 -0.03 0.21 0.08 -0.04 3.93 4.15 2kr5A20 SER 47 H -0.12 0.56 -0.28 -0.55 8.46 8.07 2kr5A20 SER 47 HA -0.24 0.06 0.30 -0.75 4.49 3.86 2kr5A20 SER 47 HB2 -0.19 -0.29 0.07 -0.04 3.95 3.49 2kr5A20 SER 47 HB3 -0.08 0.13 -0.05 -0.04 3.93 3.89 2kr5A20 MET 48 H -0.14 0.39 -0.45 -0.55 8.47 7.72 2kr5A20 MET 48 HA -0.15 0.03 0.61 -0.75 4.52 4.26 2kr5A20 MET 48 HB2 -0.12 0.16 0.19 -0.04 2.15 2.34 2kr5A20 MET 48 HB3 -0.10 0.09 0.15 -0.04 2.03 2.13 2kr5A20 MET 48 HG2 -0.07 -0.01 0.01 -0.04 2.63 2.53 2kr5A20 MET 48 HG3 -0.07 -0.03 -0.01 -0.04 2.56 2.41 2kr5A20 MET 48 HE3 -0.02 0.03 0.01 -0.04 2.10 2.08 2kr5A20 VAL 49 H -0.12 0.45 -0.12 -0.55 8.24 7.91 2kr5A20 VAL 49 HA -0.08 0.04 0.44 -0.75 4.13 3.78 2kr5A20 VAL 49 HB -0.08 0.13 0.24 -0.04 2.12 2.37 2kr5A20 VAL 49 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 2kr5A20 VAL 49 HG23 -0.06 0.05 0.02 -0.04 0.95 0.92 2kr5A20 ILE 50 H -0.17 0.61 -0.02 -0.55 8.25 8.12 2kr5A20 ILE 50 HA -0.21 0.05 0.33 -0.75 4.18 3.59 2kr5A20 ILE 50 HB -0.35 0.02 0.10 -0.04 1.89 1.61 2kr5A20 ILE 50 HG12 -0.08 0.02 -0.01 -0.04 1.49 1.38 2kr5A20 ILE 50 HG13 -0.14 0.38 0.11 -0.04 1.21 1.51 2kr5A20 ILE 50 HG23 -0.34 -0.01 -0.17 -0.04 0.93 0.36 2kr5A20 ILE 50 HD13 -0.16 -0.03 -0.11 -0.04 0.88 0.54 2kr5A20 GLY 51 H -0.35 0.39 -0.22 -0.55 8.43 7.71 2kr5A20 GLY 51 HA2 -0.77 -0.01 0.40 -0.51 4.01 3.12 2kr5A20 GLY 51 HA3 -0.15 0.10 0.31 -0.51 4.01 3.76 2kr5A20 SER 52 H -0.14 0.60 -0.15 -0.55 8.46 8.22 2kr5A20 SER 52 HA -0.00 0.02 0.55 -0.75 4.49 4.31 2kr5A20 SER 52 HB2 -0.05 0.17 0.20 -0.04 3.95 4.23 2kr5A20 SER 52 HB3 -0.05 0.05 0.14 -0.04 3.93 4.03 2kr5A20 ARG 53 H -0.12 0.74 -0.10 -0.55 8.46 8.42 2kr5A20 ARG 53 HA 0.02 0.00 0.36 -0.75 4.34 3.96 2kr5A20 ARG 53 HB2 -0.05 0.12 0.14 -0.04 1.90 2.07 2kr5A20 ARG 53 HB3 0.04 -0.09 0.11 -0.04 1.80 1.81 2kr5A20 ARG 53 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 2kr5A20 ARG 53 HG3 -0.05 0.36 0.05 -0.04 1.67 1.98 2kr5A20 ARG 53 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2kr5A20 ARG 53 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 2kr5A20 PHE 54 H -0.06 0.45 -0.39 -0.55 8.34 7.79 2kr5A20 PHE 54 HA 0.03 -0.04 0.56 -0.75 4.62 4.42 2kr5A20 PHE 54 HB2 0.05 0.40 0.21 -0.04 3.15 3.77 2kr5A20 PHE 54 HB3 0.03 -0.09 0.04 -0.04 3.06 3.00 2kr5A20 PHE 54 HD2 0.06 -0.03 -0.00 -0.04 7.28 7.27 2kr5A20 PHE 54 HE2 0.10 -0.03 -0.05 -0.04 7.38 7.37 2kr5A20 PHE 54 HZ 0.07 -0.05 -0.09 -0.04 7.32 7.21 2kr5A20 ARG 55 H 0.14 0.46 -0.20 -0.55 8.46 8.31 2kr5A20 ARG 55 HA 0.08 -0.04 0.31 -0.75 4.34 3.93 2kr5A20 ARG 55 HB2 0.05 0.15 0.12 -0.04 1.90 2.18 2kr5A20 ARG 55 HB3 0.05 -0.06 0.01 -0.04 1.80 1.76 2kr5A20 ARG 55 HG2 0.09 0.32 0.20 -0.04 1.67 2.24 2kr5A20 ARG 55 HG3 0.10 0.18 0.24 -0.04 1.67 2.16 2kr5A20 ARG 55 HD2 0.07 -0.06 0.02 -0.04 3.22 3.22 2kr5A20 ARG 55 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 2kr5A20 GLU 56 H 0.07 0.16 -0.37 -0.55 8.60 7.92 2kr5A20 GLU 56 HA 0.03 0.11 0.46 -0.75 4.29 4.14 2kr5A20 GLU 56 HB2 0.04 -0.01 0.23 -0.04 2.09 2.31 2kr5A20 GLU 56 HB3 0.03 -0.00 0.00 -0.04 1.99 1.97 2kr5A20 GLU 56 HG2 0.02 0.00 -0.04 -0.04 2.34 2.28 2kr5A20 GLU 56 HG3 0.02 0.17 -0.08 -0.04 2.34 2.41 2kr5A20 ASP 57 H 0.07 0.56 0.12 -0.55 8.40 8.61 2kr5A20 ASP 57 HA 0.03 0.12 0.39 -0.75 4.63 4.42 2kr5A20 ASP 57 HB2 0.05 -0.03 0.09 -0.04 2.71 2.78 2kr5A20 ASP 57 HB3 0.08 0.00 0.14 -0.04 2.70 2.88 2kr5A20 LEU 58 H 0.08 0.19 0.08 -0.55 8.37 8.18 2kr5A20 LEU 58 HA 0.01 0.09 0.45 -0.75 4.35 4.15 2kr5A20 LEU 58 HB2 0.04 0.10 0.22 -0.04 1.64 1.95 2kr5A20 LEU 58 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.53 2kr5A20 LEU 58 HG -0.02 -0.02 -0.01 -0.04 1.64 1.56 2kr5A20 LEU 58 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.84 2kr5A20 LEU 58 HD23 -0.15 -0.03 -0.04 -0.04 0.89 0.63 2kr5A20 GLY 59 H 0.05 0.19 -0.30 -0.55 8.43 7.83 2kr5A20 GLY 59 HA2 0.03 0.22 0.19 -0.51 4.01 3.95 2kr5A20 GLY 59 HA3 0.02 0.09 0.48 -0.51 4.01 4.08 2kr5A20 LEU 60 H 0.06 0.43 -0.18 -0.55 8.37 8.13 2kr5A20 LEU 60 HA -0.00 0.15 0.61 -0.75 4.35 4.36 2kr5A20 LEU 60 HB2 0.10 -0.09 -0.04 -0.04 1.64 1.58 2kr5A20 LEU 60 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.52 2kr5A20 LEU 60 HG -0.04 0.01 -0.20 -0.04 1.64 1.36 2kr5A20 LEU 60 HD13 -0.34 -0.03 -0.03 -0.04 0.93 0.49 2kr5A20 LEU 60 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 2kr5A20 ASP 61 H 0.01 0.28 0.03 -0.55 8.40 8.16 2kr5A20 ASP 61 HA 0.03 0.06 0.48 -0.75 4.63 4.46 2kr5A20 ASP 61 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 2kr5A20 ASP 61 HB3 0.00 0.03 0.19 -0.04 2.70 2.88 2kr5A20 LEU 62 H 0.05 0.41 0.08 -0.55 8.37 8.36 2kr5A20 LEU 62 HA -0.02 0.10 0.43 -0.75 4.35 4.11 2kr5A20 LEU 62 HB2 0.04 -0.06 0.21 -0.04 1.64 1.79 2kr5A20 LEU 62 HB3 -0.25 -0.02 0.01 -0.04 1.64 1.34 2kr5A20 LEU 62 HG 0.06 0.10 -0.15 -0.04 1.64 1.61 2kr5A20 LEU 62 HD13 0.19 0.01 0.02 -0.04 0.93 1.10 2kr5A20 LEU 62 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.69 2kr5A20 GLY 63 H 0.07 0.19 0.12 -0.55 8.43 8.26 2kr5A20 GLY 63 HA2 0.05 0.13 0.33 -0.51 4.01 4.01 2kr5A20 GLY 63 HA3 0.08 0.10 0.43 -0.51 4.01 4.11 2kr5A20 PRO 64 HA 0.04 0.15 0.54 -0.51 4.44 4.67 2kr5A20 PRO 64 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 2kr5A20 PRO 64 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2kr5A20 PRO 64 HG2 0.03 0.05 -0.01 -0.04 2.03 2.06 2kr5A20 PRO 64 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2kr5A20 PRO 64 HD2 0.05 0.12 0.20 -0.04 3.68 4.01 2kr5A20 PRO 64 HD3 0.04 0.17 0.15 -0.04 3.65 3.97 2kr5A20 GLU 65 H 0.08 0.07 -0.38 -0.55 8.60 7.82 2kr5A20 GLU 65 HA 0.03 0.21 0.70 -0.75 4.29 4.48 2kr5A20 GLU 65 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.06 2kr5A20 GLU 65 HB3 0.07 0.03 -0.04 -0.04 1.99 2.01 2kr5A20 GLU 65 HG2 0.04 -0.01 0.07 -0.04 2.34 2.39 2kr5A20 GLU 65 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2kr5A20 PHE 66 H 0.17 0.18 -0.45 -0.55 8.34 7.69 2kr5A20 PHE 66 HA -0.05 0.11 0.71 -0.75 4.62 4.63 2kr5A20 PHE 66 HB2 0.01 0.02 -0.09 -0.04 3.15 3.06 2kr5A20 PHE 66 HB3 -0.01 0.13 0.08 -0.04 3.06 3.22 2kr5A20 PHE 66 HD2 -0.15 0.03 -0.09 -0.04 7.28 7.03 2kr5A20 PHE 66 HE2 -0.74 0.03 -0.09 -0.04 7.38 6.54 2kr5A20 PHE 66 HZ -0.40 0.00 -0.13 -0.04 7.32 6.75 2kr5A20 SER 67 H -0.48 0.24 0.10 -0.55 8.46 7.78 2kr5A20 SER 67 HA -0.38 0.22 0.74 -0.75 4.49 4.32 2kr5A20 SER 67 HB2 -0.14 -0.03 0.00 -0.04 3.95 3.75 2kr5A20 SER 67 HB3 -0.13 -0.06 -0.03 -0.04 3.93 3.66 2kr5A20 LEU 68 H -0.42 0.38 0.02 -0.55 8.37 7.80 2kr5A20 LEU 68 HA -0.45 0.06 0.28 -0.75 4.35 3.49 2kr5A20 LEU 68 HB2 -0.33 -0.07 0.10 -0.04 1.64 1.29 2kr5A20 LEU 68 HB3 -0.45 0.14 0.07 -0.04 1.64 1.35 2kr5A20 LEU 68 HG -0.36 0.19 0.15 -0.04 1.64 1.59 2kr5A20 LEU 68 HD13 -0.58 -0.00 -0.00 -0.04 0.93 0.30 2kr5A20 LEU 68 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.56 2kr5A20 PHE 69 H -0.06 0.04 -0.39 -0.55 8.34 7.38 2kr5A20 PHE 69 HA -0.10 0.11 0.14 -0.75 4.62 4.01 2kr5A20 PHE 69 HB2 -0.13 -0.03 -0.04 -0.04 3.15 2.91 2kr5A20 PHE 69 HB3 -0.12 0.02 -0.09 -0.04 3.06 2.83 2kr5A20 PHE 69 HD2 -0.06 0.08 -0.11 -0.04 7.28 7.16 2kr5A20 PHE 69 HE2 -0.02 0.08 0.02 -0.04 7.38 7.42 2kr5A20 PHE 69 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 2kr5A20 ILE 70 H -0.14 0.17 -0.69 -0.55 8.25 7.04 2kr5A20 ILE 70 HA -0.17 0.20 0.88 -0.75 4.18 4.34 2kr5A20 ILE 70 HB -0.09 0.01 0.05 -0.04 1.89 1.82 2kr5A20 ILE 70 HG12 -0.08 0.08 -0.08 -0.04 1.49 1.37 2kr5A20 ILE 70 HG13 0.04 -0.14 -0.36 -0.04 1.21 0.71 2kr5A20 ILE 70 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.78 2kr5A20 ILE 70 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 2kr5A20 ASP 71 H -0.27 0.52 0.17 -0.55 8.40 8.26 2kr5A20 ASP 71 HA -0.09 0.16 0.44 -0.75 4.63 4.39 2kr5A20 ASP 71 HB2 -0.71 -0.02 -0.04 -0.04 2.71 1.90 2kr5A20 ASP 71 HB3 -0.17 0.01 0.11 -0.04 2.70 2.60 2kr5A20 CYS 72 H -0.15 0.41 -0.41 -0.55 8.50 7.81 2kr5A20 CYS 72 HA 0.03 -0.00 0.54 -0.75 4.58 4.40 2kr5A20 CYS 72 HB2 -0.18 -0.12 0.08 -0.04 2.97 2.71 2kr5A20 CYS 72 HB3 0.08 -0.02 -0.07 -0.04 2.97 2.92 2kr5A20 THR 73 H 0.05 0.08 0.02 -0.55 8.28 7.89 2kr5A20 THR 73 HA 0.02 0.15 0.38 -0.75 4.39 4.19 2kr5A20 THR 73 HB -0.00 0.01 0.05 -0.04 4.32 4.33 2kr5A20 THR 73 HG23 -0.04 0.05 -0.03 -0.04 1.22 1.16 2kr5A20 THR 74 H 0.06 0.04 0.12 -0.55 8.28 7.96 2kr5A20 THR 74 HA -0.03 0.11 0.92 -0.75 4.39 4.63 2kr5A20 THR 74 HB -0.03 0.25 0.30 -0.04 4.32 4.80 2kr5A20 THR 74 HG23 -0.00 0.02 0.04 -0.04 1.22 1.23 2kr5A20 VAL 75 H -0.09 0.47 0.23 -0.55 8.24 8.29 2kr5A20 VAL 75 HA 0.08 0.16 0.42 -0.75 4.13 4.04 2kr5A20 VAL 75 HB -0.04 -0.03 -0.11 -0.04 2.12 1.89 2kr5A20 VAL 75 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 2kr5A20 VAL 75 HG23 -0.29 0.09 0.02 -0.04 0.95 0.74 2kr5A20 ARG 76 H 0.02 0.18 0.10 -0.55 8.46 8.21 2kr5A20 ARG 76 HA 0.06 0.11 0.42 -0.75 4.34 4.18 2kr5A20 ARG 76 HB2 0.02 0.00 0.18 -0.04 1.90 2.06 2kr5A20 ARG 76 HB3 0.04 0.04 0.03 -0.04 1.80 1.87 2kr5A20 ARG 76 HG2 0.03 0.08 -0.00 -0.04 1.67 1.73 2kr5A20 ARG 76 HG3 0.05 -0.03 0.01 -0.04 1.67 1.65 2kr5A20 ARG 76 HD2 0.03 -0.03 0.05 -0.04 3.22 3.23 2kr5A20 ARG 76 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 2kr5A20 ALA 77 H 0.10 0.04 -0.58 -0.55 8.40 7.41 2kr5A20 ALA 77 HA 0.11 0.11 0.37 -0.75 4.34 4.18 2kr5A20 ALA 77 HB3 0.11 0.09 0.03 -0.04 1.41 1.59 2kr5A20 LEU 78 H 0.22 0.25 -0.46 -0.55 8.37 7.83 2kr5A20 LEU 78 HA 0.26 0.12 0.48 -0.75 4.35 4.46 2kr5A20 LEU 78 HB2 0.37 0.05 0.09 -0.04 1.64 2.11 2kr5A20 LEU 78 HB3 0.28 0.05 0.01 -0.04 1.64 1.93 2kr5A20 LEU 78 HG 0.24 -0.00 -0.02 -0.04 1.64 1.81 2kr5A20 LEU 78 HD13 0.15 0.00 -0.05 -0.04 0.93 0.98 2kr5A20 LEU 78 HD23 0.45 -0.01 -0.10 -0.04 0.89 1.20 2kr5A20 LYS 79 H 0.16 0.40 -0.05 -0.55 8.42 8.37 2kr5A20 LYS 79 HA 0.08 0.03 0.38 -0.75 4.32 4.05 2kr5A20 LYS 79 HB2 0.07 0.06 0.15 -0.04 1.87 2.11 2kr5A20 LYS 79 HB3 0.05 0.00 0.03 -0.04 1.79 1.83 2kr5A20 LYS 79 HG2 0.12 0.32 0.11 -0.04 1.46 1.96 2kr5A20 LYS 79 HG3 0.06 -0.08 -0.09 -0.04 1.46 1.31 2kr5A20 LYS 79 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 2kr5A20 LYS 79 HD3 0.08 -0.04 -0.03 -0.04 1.68 1.65 2kr5A20 LYS 79 HE2 0.07 0.03 -0.04 -0.04 2.99 3.01 2kr5A20 LYS 79 HE3 0.11 -0.02 -0.10 -0.04 2.99 2.94 2kr5A20 ASP 80 H 0.11 0.76 -0.16 -0.55 8.40 8.56 2kr5A20 ASP 80 HA 0.05 0.03 0.38 -0.75 4.63 4.34 2kr5A20 ASP 80 HB2 0.07 0.01 0.05 -0.04 2.71 2.81 2kr5A20 ASP 80 HB3 0.12 0.07 0.10 -0.04 2.70 2.95 2kr5A20 PHE 81 H 0.26 0.42 -0.28 -0.55 8.34 8.18 2kr5A20 PHE 81 HA 0.04 -0.05 0.27 -0.75 4.62 4.12 2kr5A20 PHE 81 HB2 0.14 0.15 0.20 -0.04 3.15 3.60 2kr5A20 PHE 81 HB3 0.13 0.07 0.14 -0.04 3.06 3.36 2kr5A20 PHE 81 HD2 0.01 0.00 -0.08 -0.04 7.28 7.17 2kr5A20 PHE 81 HE2 -0.28 -0.00 -0.04 -0.04 7.38 7.02 2kr5A20 PHE 81 HZ -0.19 0.02 -0.04 -0.04 7.32 7.07 2kr5A20 MET 82 H 0.14 0.40 -0.42 -0.55 8.47 8.04 2kr5A20 MET 82 HA -0.06 0.01 0.33 -0.75 4.52 4.05 2kr5A20 MET 82 HB2 -0.00 0.19 0.13 -0.04 2.15 2.42 2kr5A20 MET 82 HB3 -0.06 -0.11 -0.02 -0.04 2.03 1.81 2kr5A20 MET 82 HG2 -0.03 -0.05 -0.02 -0.04 2.63 2.49 2kr5A20 MET 82 HG3 0.08 0.34 0.05 -0.04 2.56 2.98 2kr5A20 MET 82 HE3 -0.37 0.00 -0.08 -0.04 2.10 1.62 2kr5A20 LEU 83 H -0.03 0.34 -0.08 -0.55 8.37 8.04 2kr5A20 LEU 83 HA -0.07 -0.12 0.72 -0.75 4.35 4.13 2kr5A20 LEU 83 HB2 -0.03 0.11 0.15 -0.04 1.64 1.83 2kr5A20 LEU 83 HB3 -0.04 0.00 0.07 -0.04 1.64 1.63 2kr5A20 LEU 83 HG -0.03 0.00 0.07 -0.04 1.64 1.64 2kr5A20 LEU 83 HD13 -0.01 -0.04 0.03 -0.04 0.93 0.87 2kr5A20 LEU 83 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.82 2kr5A20 GLY 84 H -0.08 0.61 -0.06 -0.55 8.43 8.36 2kr5A20 GLY 84 HA2 -0.16 0.03 0.35 -0.51 4.01 3.72 2kr5A20 GLY 84 HA3 -0.12 0.15 0.84 -0.51 4.01 4.38 2kr5A20 SER 85 H -0.03 0.19 0.06 -0.55 8.46 8.12 2kr5A20 SER 85 HA 0.01 0.10 0.42 -0.75 4.49 4.26 2kr5A20 SER 85 HB2 0.02 0.05 0.13 -0.04 3.95 4.10 2kr5A20 SER 85 HB3 0.02 0.01 0.19 -0.04 3.93 4.12 2kr5A20 GLY 86 H -0.03 0.40 -1.10 -0.55 8.43 7.16 2kr5A20 GLY 86 HA2 -0.01 0.18 0.48 -0.51 4.01 4.15 2kr5A20 GLY 86 HA3 -0.02 0.03 0.24 -0.51 4.01 3.76 2kr5A20 ASP 87 H -0.00 0.34 -0.59 -0.55 8.40 7.60 2kr5A20 ASP 87 HA -0.01 -0.00 0.44 -0.75 4.63 4.30 2kr5A20 ASP 87 HB2 0.00 -0.02 0.00 -0.04 2.71 2.66 2kr5A20 ASP 87 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 2kr5A20 ALA 88 H -0.01 0.09 0.20 -0.55 8.40 8.13 2kr5A20 ALA 88 HA -0.00 0.11 0.52 -0.75 4.34 4.22 2kr5A20 ALA 88 HB3 -0.00 0.02 -0.09 -0.04 1.41 1.30 2kr5A20 GLY 89 H -0.01 0.17 0.12 -0.55 8.43 8.16 2kr5A20 GLY 89 HA2 -0.01 0.06 0.22 -0.51 4.01 3.77 2kr5A20 GLY 89 HA3 -0.01 0.20 0.54 -0.51 4.01 4.24