============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 21 0.840 -1.578 -9.455 9.145 -99.200 -91.000 TRP 42 1.040 5.071 -3.870 5.749 -99.200 -91.000 TRP6 42 1.020 3.743 -5.253 4.311 -99.200 -91.000 TYR 43 0.840 5.627 4.483 4.183 -99.200 -91.000 PHE 47 1.000 -7.057 1.796 -5.393 -99.200 -91.000 TYR 53 0.840 -1.988 -1.138 7.834 -99.200 -91.000 TYR 58 0.840 6.994 -4.512 -4.077 -99.200 -91.000 HIS 69 0.900 13.708 22.469 11.265 -99.200 -91.000 HIS 70 0.900 3.979 25.234 11.916 -99.200 -91.000 HIS 71 0.900 10.099 28.881 10.157 -99.200 -91.000 HIS 72 0.900 6.951 32.558 15.310 -99.200 -91.000 HIS 73 0.900 -0.362 33.085 10.812 -99.200 -91.000 HIS 74 0.900 5.313 36.339 12.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA10 MET 1 HA -0.02 -0.07 0.22 -0.75 4.52 3.89 2krsA10 MET 1 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.15 2krsA10 MET 1 HB3 -0.02 0.03 0.09 -0.04 2.03 2.09 2krsA10 MET 1 HG2 -0.05 -0.07 -0.28 -0.04 2.63 2.18 2krsA10 MET 1 HG3 -0.04 0.02 -0.03 -0.04 2.56 2.47 2krsA10 MET 1 HE3 -0.06 0.00 -0.05 -0.04 2.10 1.94 2krsA10 GLN 2 H -0.03 0.16 0.08 -0.55 8.47 8.14 2krsA10 GLN 2 HA -0.03 0.21 1.00 -0.75 4.36 4.79 2krsA10 GLN 2 HB2 -0.02 -0.07 0.11 -0.04 2.15 2.14 2krsA10 GLN 2 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 2krsA10 GLN 2 HG2 -0.01 0.04 -0.09 -0.04 2.40 2.31 2krsA10 GLN 2 HG3 -0.01 0.01 -0.51 -0.04 2.39 1.83 2krsA10 GLN 2 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 2krsA10 GLN 2 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.60 2krsA10 GLY 3 H -0.05 0.38 0.24 -0.55 8.43 8.45 2krsA10 GLY 3 HA2 -0.09 0.08 0.66 -0.51 4.01 4.15 2krsA10 GLY 3 HA3 -0.11 -0.02 0.25 -0.51 4.01 3.62 2krsA10 VAL 4 H -0.08 0.44 0.26 -0.55 8.24 8.32 2krsA10 VAL 4 HA -0.04 0.18 0.84 -0.75 4.13 4.35 2krsA10 VAL 4 HB -0.04 0.06 0.11 -0.04 2.12 2.21 2krsA10 VAL 4 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 2krsA10 VAL 4 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 2krsA10 VAL 5 H -0.04 0.29 0.08 -0.55 8.24 8.02 2krsA10 VAL 5 HA -0.02 0.21 0.83 -0.75 4.13 4.39 2krsA10 VAL 5 HB -0.08 0.01 0.15 -0.04 2.12 2.16 2krsA10 VAL 5 HG13 -0.06 -0.02 -0.31 -0.04 0.97 0.54 2krsA10 VAL 5 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.63 2krsA10 LYS 6 H 0.02 0.62 0.19 -0.55 8.42 8.69 2krsA10 LYS 6 HA -0.00 0.03 0.92 -0.75 4.32 4.52 2krsA10 LYS 6 HB2 0.01 0.10 0.16 -0.04 1.87 2.10 2krsA10 LYS 6 HB3 0.01 -0.01 0.00 -0.04 1.79 1.75 2krsA10 LYS 6 HG2 -0.01 -0.02 -0.39 -0.04 1.46 0.99 2krsA10 LYS 6 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.34 2krsA10 LYS 6 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2krsA10 LYS 6 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 2krsA10 LYS 6 HE2 -0.02 -0.00 -0.12 -0.04 2.99 2.81 2krsA10 LYS 6 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2krsA10 VAL 7 H 0.00 0.18 0.04 -0.55 8.24 7.92 2krsA10 VAL 7 HA 0.10 0.22 0.78 -0.75 4.13 4.48 2krsA10 VAL 7 HB -0.08 -0.10 -0.16 -0.04 2.12 1.74 2krsA10 VAL 7 HG13 -0.09 -0.00 -0.43 -0.04 0.97 0.40 2krsA10 VAL 7 HG23 -0.05 0.01 -0.50 -0.04 0.95 0.37 2krsA10 ASN 8 H 0.03 0.15 0.09 -0.55 8.53 8.26 2krsA10 ASN 8 HA 0.01 0.12 0.42 -0.75 4.76 4.56 2krsA10 ASN 8 HB2 0.03 0.03 0.12 -0.04 2.88 3.02 2krsA10 ASN 8 HB3 0.01 -0.06 0.13 -0.04 2.79 2.82 2krsA10 ASN 8 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2krsA10 ASN 8 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2krsA10 SER 9 H -0.02 -0.05 -0.13 -0.55 8.46 7.70 2krsA10 SER 9 HA -0.02 0.18 0.65 -0.75 4.49 4.55 2krsA10 SER 9 HB2 -0.01 0.03 -0.23 -0.04 3.95 3.70 2krsA10 SER 9 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 2krsA10 ALA 10 H -0.05 0.13 0.15 -0.55 8.40 8.09 2krsA10 ALA 10 HA -0.07 0.36 0.68 -0.75 4.34 4.56 2krsA10 ALA 10 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27 2krsA10 LEU 11 H -0.12 0.57 0.24 -0.55 8.37 8.52 2krsA10 LEU 11 HA -0.19 0.13 0.93 -0.75 4.35 4.46 2krsA10 LEU 11 HB2 -0.38 -0.03 -0.11 -0.04 1.64 1.08 2krsA10 LEU 11 HB3 -0.21 0.00 -0.01 -0.04 1.64 1.38 2krsA10 LEU 11 HG -0.22 0.22 -0.28 -0.04 1.64 1.32 2krsA10 LEU 11 HD13 -0.54 -0.06 0.10 -0.04 0.93 0.39 2krsA10 LEU 11 HD23 -0.47 -0.02 -0.09 -0.04 0.89 0.28 2krsA10 ASN 12 H -0.10 0.12 0.16 -0.55 8.53 8.17 2krsA10 ASN 12 HA -0.02 0.17 0.73 -0.75 4.76 4.88 2krsA10 ASN 12 HB2 0.00 -0.04 0.13 -0.04 2.88 2.93 2krsA10 ASN 12 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 2krsA10 ASN 12 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 2krsA10 ASN 12 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 2krsA10 MET 13 H 0.02 0.72 0.38 -0.55 8.47 9.04 2krsA10 MET 13 HA 0.07 0.13 0.80 -0.75 4.52 4.78 2krsA10 MET 13 HB2 -0.00 -0.02 -0.17 -0.04 2.15 1.92 2krsA10 MET 13 HB3 0.05 -0.10 -0.03 -0.04 2.03 1.91 2krsA10 MET 13 HG2 0.11 0.09 -0.21 -0.04 2.63 2.58 2krsA10 MET 13 HG3 0.09 0.07 -0.04 -0.04 2.56 2.64 2krsA10 MET 13 HE3 0.10 0.01 -0.32 -0.04 2.10 1.85 2krsA10 ARG 14 H 0.24 0.44 0.36 -0.55 8.46 8.95 2krsA10 ARG 14 HA 0.15 0.35 0.92 -0.75 4.34 5.01 2krsA10 ARG 14 HB2 0.33 0.11 0.18 -0.04 1.90 2.47 2krsA10 ARG 14 HB3 0.09 -0.03 0.21 -0.04 1.80 2.03 2krsA10 ARG 14 HG2 0.35 -0.02 -0.03 -0.04 1.67 1.92 2krsA10 ARG 14 HG3 0.44 -0.10 -0.06 -0.04 1.67 1.91 2krsA10 ARG 14 HD2 0.17 0.01 0.04 -0.04 3.22 3.39 2krsA10 ARG 14 HD3 0.15 0.08 -0.31 -0.04 3.22 3.10 2krsA10 SER 15 H 0.12 0.29 0.15 -0.55 8.46 8.48 2krsA10 SER 15 HA 0.16 0.14 0.66 -0.75 4.49 4.69 2krsA10 SER 15 HB2 0.14 -0.00 0.05 -0.04 3.95 4.10 2krsA10 SER 15 HB3 0.10 0.03 0.16 -0.04 3.93 4.18 2krsA10 GLY 16 H -0.24 0.08 -0.20 -0.55 8.43 7.53 2krsA10 GLY 16 HA2 -1.05 0.16 0.41 -0.51 4.01 3.02 2krsA10 GLY 16 HA3 -1.14 0.05 0.22 -0.51 4.01 2.63 2krsA10 PRO 17 HA -1.61 0.08 0.45 -0.51 4.44 2.84 2krsA10 PRO 17 HB2 -0.68 0.03 0.18 -0.04 2.28 1.76 2krsA10 PRO 17 HB3 -0.53 0.11 0.03 -0.04 2.02 1.59 2krsA10 PRO 17 HG2 -0.43 0.03 0.06 -0.04 2.03 1.66 2krsA10 PRO 17 HG3 -0.44 0.03 -0.01 -0.04 2.03 1.57 2krsA10 PRO 17 HD2 -0.85 0.12 0.04 -0.04 3.68 2.95 2krsA10 PRO 17 HD3 -0.92 0.16 0.11 -0.04 3.65 2.96 2krsA10 GLY 18 H -1.21 0.51 -0.02 -0.55 8.43 7.17 2krsA10 GLY 18 HA2 -0.35 0.05 0.39 -0.51 4.01 3.58 2krsA10 GLY 18 HA3 -0.03 0.09 0.31 -0.51 4.01 3.88 2krsA10 SER 19 H 0.06 0.22 0.15 -0.55 8.46 8.35 2krsA10 SER 19 HA 0.19 0.20 0.60 -0.75 4.49 4.72 2krsA10 SER 19 HB2 0.12 0.01 0.11 -0.04 3.95 4.15 2krsA10 SER 19 HB3 0.12 0.05 0.10 -0.04 3.93 4.15 2krsA10 ASN 20 H 0.07 0.05 -0.25 -0.55 8.53 7.85 2krsA10 ASN 20 HA -0.01 0.17 0.54 -0.75 4.76 4.70 2krsA10 ASN 20 HB2 -0.04 -0.01 0.06 -0.04 2.88 2.85 2krsA10 ASN 20 HB3 -0.15 0.01 -0.02 -0.04 2.79 2.60 2krsA10 ASN 20 HD21 -0.05 -0.01 0.04 -0.04 7.03 6.97 2krsA10 ASN 20 HD22 -0.07 0.02 0.04 -0.04 7.74 7.69 2krsA10 TYR 21 H 0.21 0.17 -0.74 -0.55 8.29 7.37 2krsA10 TYR 21 HA -0.04 0.16 0.59 -0.75 4.56 4.52 2krsA10 TYR 21 HB2 -0.05 0.18 0.07 -0.04 3.06 3.22 2krsA10 TYR 21 HB3 -0.03 -0.08 0.12 -0.04 2.98 2.95 2krsA10 TYR 21 HD2 -0.12 -0.04 -0.19 -0.04 7.15 6.76 2krsA10 TYR 21 HE2 -0.16 0.04 -0.18 -0.04 6.85 6.50 2krsA10 GLY 22 H 0.08 0.10 -0.39 -0.55 8.43 7.67 2krsA10 GLY 22 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 2krsA10 GLY 22 HA3 0.05 0.14 0.42 -0.51 4.01 4.11 2krsA10 VAL 23 H 0.05 0.14 0.15 -0.55 8.24 8.03 2krsA10 VAL 23 HA 0.08 0.39 0.97 -0.75 4.13 4.82 2krsA10 VAL 23 HB 0.05 -0.04 0.02 -0.04 2.12 2.11 2krsA10 VAL 23 HG13 0.03 -0.01 0.10 -0.04 0.97 1.05 2krsA10 VAL 23 HG23 0.03 -0.02 0.02 -0.04 0.95 0.95 2krsA10 ILE 24 H 0.08 0.57 0.28 -0.55 8.25 8.63 2krsA10 ILE 24 HA 0.05 0.17 0.83 -0.75 4.18 4.48 2krsA10 ILE 24 HB 0.07 0.00 0.08 -0.04 1.89 2.00 2krsA10 ILE 24 HG12 0.10 0.05 -0.22 -0.04 1.49 1.38 2krsA10 ILE 24 HG13 0.08 -0.01 -0.34 -0.04 1.21 0.90 2krsA10 ILE 24 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 2krsA10 ILE 24 HD13 0.10 0.00 -0.17 -0.04 0.88 0.77 2krsA10 GLY 25 H 0.06 0.16 0.15 -0.55 8.43 8.26 2krsA10 GLY 25 HA2 0.06 0.11 0.39 -0.51 4.01 4.07 2krsA10 GLY 25 HA3 0.08 0.10 0.28 -0.51 4.01 3.96 2krsA10 THR 26 H 0.05 0.25 0.14 -0.55 8.28 8.17 2krsA10 THR 26 HA -0.04 0.20 0.95 -0.75 4.39 4.76 2krsA10 THR 26 HB 0.00 0.01 0.02 -0.04 4.32 4.31 2krsA10 THR 26 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 2krsA10 LEU 27 H -0.11 0.69 0.28 -0.55 8.37 8.69 2krsA10 LEU 27 HA -0.32 0.15 0.84 -0.75 4.35 4.26 2krsA10 LEU 27 HB2 -0.16 -0.06 0.02 -0.04 1.64 1.40 2krsA10 LEU 27 HB3 -0.23 0.07 -0.03 -0.04 1.64 1.40 2krsA10 LEU 27 HG -0.15 -0.03 -0.29 -0.04 1.64 1.13 2krsA10 LEU 27 HD13 -0.12 0.00 -0.20 -0.04 0.93 0.57 2krsA10 LEU 27 HD23 -0.49 0.04 -0.24 -0.04 0.89 0.15 2krsA10 ARG 28 H -0.19 0.14 0.13 -0.55 8.46 7.98 2krsA10 ARG 28 HA -0.06 0.24 0.83 -0.75 4.34 4.59 2krsA10 ARG 28 HB2 -0.04 0.00 0.05 -0.04 1.90 1.87 2krsA10 ARG 28 HB3 -0.03 0.04 0.12 -0.04 1.80 1.89 2krsA10 ARG 28 HG2 -0.03 0.09 -0.03 -0.04 1.67 1.66 2krsA10 ARG 28 HG3 -0.05 -0.09 -0.26 -0.04 1.67 1.22 2krsA10 ARG 28 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 2krsA10 ARG 28 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 2krsA10 ASN 29 H -0.03 0.20 0.11 -0.55 8.53 8.26 2krsA10 ASN 29 HA -0.03 -0.00 0.45 -0.75 4.76 4.41 2krsA10 ASN 29 HB2 -0.02 -0.00 0.07 -0.04 2.88 2.89 2krsA10 ASN 29 HB3 -0.01 0.01 0.10 -0.04 2.79 2.84 2krsA10 ASN 29 HD21 -0.01 -0.09 0.04 -0.04 7.03 6.92 2krsA10 ASN 29 HD22 -0.01 0.08 -0.40 -0.04 7.74 7.37 2krsA10 ASN 30 H -0.02 0.33 0.32 -0.55 8.53 8.61 2krsA10 ASN 30 HA -0.02 0.01 0.34 -0.75 4.76 4.34 2krsA10 ASN 30 HB2 -0.01 0.18 -0.16 -0.04 2.88 2.85 2krsA10 ASN 30 HB3 -0.01 -0.03 0.22 -0.04 2.79 2.93 2krsA10 ASN 30 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 2krsA10 ASN 30 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63 2krsA10 ASP 31 H -0.05 0.22 -0.17 -0.55 8.40 7.85 2krsA10 ASP 31 HA -0.02 0.10 0.66 -0.75 4.63 4.61 2krsA10 ASP 31 HB2 -0.12 0.01 0.01 -0.04 2.71 2.57 2krsA10 ASP 31 HB3 -0.15 -0.06 0.13 -0.04 2.70 2.58 2krsA10 LYS 32 H 0.02 0.18 0.20 -0.55 8.42 8.26 2krsA10 LYS 32 HA -0.01 0.24 0.66 -0.75 4.32 4.45 2krsA10 LYS 32 HB2 0.03 -0.04 0.17 -0.04 1.87 1.99 2krsA10 LYS 32 HB3 0.01 0.02 -0.02 -0.04 1.79 1.77 2krsA10 LYS 32 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 2krsA10 LYS 32 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.47 2krsA10 LYS 32 HD2 -0.01 -0.07 -0.26 -0.04 1.69 1.31 2krsA10 LYS 32 HD3 0.01 0.00 0.08 -0.04 1.68 1.73 2krsA10 LYS 32 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2krsA10 LYS 32 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2krsA10 VAL 33 H -0.01 0.51 0.27 -0.55 8.24 8.46 2krsA10 VAL 33 HA 0.08 0.17 0.81 -0.75 4.13 4.44 2krsA10 VAL 33 HB 0.04 -0.02 -0.03 -0.04 2.12 2.07 2krsA10 VAL 33 HG13 0.01 0.02 -0.39 -0.04 0.97 0.57 2krsA10 VAL 33 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.64 2krsA10 GLU 34 H 0.04 0.24 0.24 -0.55 8.60 8.57 2krsA10 GLU 34 HA -0.01 0.27 0.97 -0.75 4.29 4.76 2krsA10 GLU 34 HB2 0.01 -0.08 0.20 -0.04 2.09 2.17 2krsA10 GLU 34 HB3 -0.00 0.11 0.04 -0.04 1.99 2.10 2krsA10 GLU 34 HG2 -0.00 0.19 0.03 -0.04 2.34 2.52 2krsA10 GLU 34 HG3 0.01 -0.10 -0.05 -0.04 2.34 2.16 2krsA10 ILE 35 H -0.03 0.30 0.14 -0.55 8.25 8.11 2krsA10 ILE 35 HA -0.01 0.23 0.81 -0.75 4.18 4.46 2krsA10 ILE 35 HB -0.05 0.04 0.03 -0.04 1.89 1.86 2krsA10 ILE 35 HG12 -0.10 0.01 -0.23 -0.04 1.49 1.14 2krsA10 ILE 35 HG13 -0.08 -0.08 -0.19 -0.04 1.21 0.81 2krsA10 ILE 35 HG23 0.02 0.01 -0.26 -0.04 0.93 0.67 2krsA10 ILE 35 HD13 -0.28 -0.00 -0.14 -0.04 0.88 0.41 2krsA10 ILE 36 H -0.00 0.65 0.29 -0.55 8.25 8.64 2krsA10 ILE 36 HA 0.01 0.16 0.72 -0.75 4.18 4.31 2krsA10 ILE 36 HB -0.02 -0.09 0.14 -0.04 1.89 1.88 2krsA10 ILE 36 HG12 -0.03 0.09 -0.10 -0.04 1.49 1.40 2krsA10 ILE 36 HG13 -0.02 -0.02 -0.11 -0.04 1.21 1.01 2krsA10 ILE 36 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 2krsA10 ILE 36 HD13 -0.01 -0.01 -0.31 -0.04 0.88 0.52 2krsA10 LYS 37 H 0.03 0.20 0.26 -0.55 8.42 8.36 2krsA10 LYS 37 HA 0.08 0.18 0.66 -0.75 4.32 4.49 2krsA10 LYS 37 HB2 0.07 -0.04 -0.05 -0.04 1.87 1.81 2krsA10 LYS 37 HB3 0.07 0.01 -0.00 -0.04 1.79 1.84 2krsA10 LYS 37 HG2 0.04 0.06 0.09 -0.04 1.46 1.62 2krsA10 LYS 37 HG3 0.04 0.01 -0.51 -0.04 1.46 0.96 2krsA10 LYS 37 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.65 2krsA10 LYS 37 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2krsA10 LYS 37 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 2krsA10 LYS 37 HE3 0.04 0.00 -0.05 -0.04 2.99 2.93 2krsA10 GLU 38 H 0.09 0.21 0.14 -0.55 8.60 8.50 2krsA10 GLU 38 HA 0.07 0.24 1.05 -0.75 4.29 4.90 2krsA10 GLU 38 HB2 0.16 0.01 -0.06 -0.04 2.09 2.16 2krsA10 GLU 38 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 2krsA10 GLU 38 HG2 -0.16 -0.19 -0.41 -0.04 2.34 1.54 2krsA10 GLU 38 HG3 -0.70 0.15 -0.47 -0.04 2.34 1.28 2krsA10 VAL 39 H 0.13 0.68 0.22 -0.55 8.24 8.72 2krsA10 VAL 39 HA 0.02 0.13 0.93 -0.75 4.13 4.45 2krsA10 VAL 39 HB 0.08 0.02 0.02 -0.04 2.12 2.20 2krsA10 VAL 39 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.75 2krsA10 VAL 39 HG23 0.08 0.01 -0.23 -0.04 0.95 0.76 2krsA10 ASP 40 H -0.01 0.22 0.15 -0.55 8.40 8.21 2krsA10 ASP 40 HA -0.00 0.07 0.35 -0.75 4.63 4.29 2krsA10 ASP 40 HB2 -0.15 0.14 -0.14 -0.04 2.71 2.52 2krsA10 ASP 40 HB3 -0.08 0.02 0.26 -0.04 2.70 2.86 2krsA10 GLY 41 H 0.01 0.08 -0.46 -0.55 8.43 7.51 2krsA10 GLY 41 HA2 -0.08 0.03 0.23 -0.51 4.01 3.68 2krsA10 GLY 41 HA3 0.06 0.11 0.52 -0.51 4.01 4.20 2krsA10 TRP 42 H 0.32 0.40 -0.74 -0.55 7.97 7.39 2krsA10 TRP 42 HA -0.09 0.06 0.68 -0.75 4.62 4.52 2krsA10 TRP 42 HB2 -0.01 0.20 0.07 -0.04 3.23 3.45 2krsA10 TRP 42 HB3 0.10 -0.06 -0.11 -0.04 3.23 3.12 2krsA10 TRP 42 HD1 -0.05 0.20 -0.12 -0.04 7.22 7.20 2krsA10 TRP 42 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 2krsA10 TRP 42 HE3 0.10 0.01 -0.50 -0.04 7.59 7.15 2krsA10 TRP 42 HZ2 0.05 0.01 -0.07 -0.04 7.44 7.38 2krsA10 TRP 42 HZ3 0.05 0.15 -0.07 -0.04 7.13 7.22 2krsA10 TRP 42 HH2 0.06 0.03 -0.13 -0.04 7.19 7.11 2krsA10 TYR 43 H 0.13 0.51 0.28 -0.55 8.29 8.66 2krsA10 TYR 43 HA 0.10 0.12 0.86 -0.75 4.56 4.88 2krsA10 TYR 43 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.04 2krsA10 TYR 43 HB3 0.00 0.04 -0.16 -0.04 2.98 2.82 2krsA10 TYR 43 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 2krsA10 TYR 43 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 2krsA10 GLU 44 H 0.15 0.69 0.39 -0.55 8.60 9.29 2krsA10 GLU 44 HA -0.49 0.27 0.88 -0.75 4.29 4.19 2krsA10 GLU 44 HB2 -0.17 -0.02 0.11 -0.04 2.09 1.97 2krsA10 GLU 44 HB3 -0.07 -0.34 0.35 -0.04 1.99 1.90 2krsA10 GLU 44 HG2 -0.27 -0.01 -0.14 -0.04 2.34 1.87 2krsA10 GLU 44 HG3 -1.11 0.17 0.04 -0.04 2.34 1.40 2krsA10 ILE 45 H -0.18 0.51 0.31 -0.55 8.25 8.35 2krsA10 ILE 45 HA -0.03 0.35 1.03 -0.75 4.18 4.78 2krsA10 ILE 45 HB 0.01 -0.02 -0.08 -0.04 1.89 1.76 2krsA10 ILE 45 HG12 -0.01 0.05 -0.15 -0.04 1.49 1.34 2krsA10 ILE 45 HG13 0.01 -0.03 -0.31 -0.04 1.21 0.84 2krsA10 ILE 45 HG23 0.00 0.00 -0.48 -0.04 0.93 0.41 2krsA10 ILE 45 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.55 2krsA10 ARG 46 H 0.02 0.37 0.26 -0.55 8.46 8.56 2krsA10 ARG 46 HA 0.03 0.33 1.09 -0.75 4.34 5.03 2krsA10 ARG 46 HB2 -0.01 0.00 -0.07 -0.04 1.90 1.79 2krsA10 ARG 46 HB3 0.01 -0.03 0.14 -0.04 1.80 1.88 2krsA10 ARG 46 HG2 -0.00 -0.12 -0.27 -0.04 1.67 1.24 2krsA10 ARG 46 HG3 0.00 0.08 -0.26 -0.04 1.67 1.44 2krsA10 ARG 46 HD2 -0.01 0.03 -0.14 -0.04 3.22 3.06 2krsA10 ARG 46 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 2krsA10 PHE 47 H 0.12 0.98 0.32 -0.55 8.34 9.20 2krsA10 PHE 47 HA -0.01 0.10 0.82 -0.75 4.62 4.77 2krsA10 PHE 47 HB2 -0.01 0.03 -0.23 -0.04 3.15 2.90 2krsA10 PHE 47 HB3 -0.01 0.02 -0.06 -0.04 3.06 2.97 2krsA10 PHE 47 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.22 2krsA10 PHE 47 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 2krsA10 PHE 47 HZ -0.01 -0.00 0.03 -0.04 7.32 7.30 2krsA10 ASN 48 H -0.81 0.20 0.16 -0.55 8.53 7.54 2krsA10 ASN 48 HA -0.42 0.05 0.35 -0.75 4.76 3.98 2krsA10 ASN 48 HB2 -0.64 -0.03 -0.08 -0.04 2.88 2.09 2krsA10 ASN 48 HB3 -0.10 0.20 0.10 -0.04 2.79 2.95 2krsA10 ASN 48 HD21 -0.05 -0.01 0.08 -0.04 7.03 7.00 2krsA10 ASN 48 HD22 -0.06 0.04 0.23 -0.04 7.74 7.92 2krsA10 GLY 49 H -0.14 0.03 -0.29 -0.55 8.43 7.49 2krsA10 GLY 49 HA2 -0.05 -0.01 0.21 -0.51 4.01 3.65 2krsA10 GLY 49 HA3 -0.05 0.09 0.40 -0.51 4.01 3.94 2krsA10 LYS 50 H -0.02 0.24 -0.56 -0.55 8.42 7.53 2krsA10 LYS 50 HA 0.02 0.14 0.87 -0.75 4.32 4.60 2krsA10 LYS 50 HB2 0.07 0.15 0.04 -0.04 1.87 2.09 2krsA10 LYS 50 HB3 0.06 -0.01 -0.03 -0.04 1.79 1.76 2krsA10 LYS 50 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 2krsA10 LYS 50 HG3 0.00 0.16 -0.36 -0.04 1.46 1.22 2krsA10 LYS 50 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.67 2krsA10 LYS 50 HD3 0.05 0.01 -0.00 -0.04 1.68 1.70 2krsA10 LYS 50 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2krsA10 LYS 50 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2krsA10 VAL 51 H 0.03 0.20 0.16 -0.55 8.24 8.09 2krsA10 VAL 51 HA -0.01 0.27 1.10 -0.75 4.13 4.74 2krsA10 VAL 51 HB 0.02 -0.02 0.13 -0.04 2.12 2.20 2krsA10 VAL 51 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 2krsA10 VAL 51 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.74 2krsA10 GLY 52 H -0.07 0.57 0.32 -0.55 8.43 8.70 2krsA10 GLY 52 HA2 0.15 0.15 0.68 -0.51 4.01 4.49 2krsA10 GLY 52 HA3 0.09 0.03 0.30 -0.51 4.01 3.92 2krsA10 TYR 53 H 0.32 0.93 0.31 -0.55 8.29 9.30 2krsA10 TYR 53 HA 0.18 0.28 0.88 -0.75 4.56 5.14 2krsA10 TYR 53 HB2 0.11 0.09 -0.33 -0.04 3.06 2.89 2krsA10 TYR 53 HB3 0.36 -0.07 -0.24 -0.04 2.98 2.99 2krsA10 TYR 53 HD2 0.05 -0.03 -0.52 -0.04 7.15 6.61 2krsA10 TYR 53 HE2 -0.00 0.04 -0.13 -0.04 6.85 6.72 2krsA10 ALA 54 H 0.37 0.41 0.21 -0.55 8.40 8.84 2krsA10 ALA 54 HA 0.01 0.10 0.78 -0.75 4.34 4.47 2krsA10 ALA 54 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 2krsA10 SER 55 H -0.97 0.17 0.16 -0.55 8.46 7.27 2krsA10 SER 55 HA -1.85 0.13 0.54 -0.75 4.49 2.55 2krsA10 SER 55 HB2 -0.39 0.04 0.13 -0.04 3.95 3.69 2krsA10 SER 55 HB3 -0.48 -0.07 0.08 -0.04 3.93 3.41 2krsA10 LYS 56 H -0.40 0.28 0.23 -0.55 8.42 7.98 2krsA10 LYS 56 HA 0.06 0.08 0.55 -0.75 4.32 4.26 2krsA10 LYS 56 HB2 0.17 0.12 0.19 -0.04 1.87 2.31 2krsA10 LYS 56 HB3 -0.03 0.17 0.22 -0.04 1.79 2.10 2krsA10 LYS 56 HG2 -0.12 -0.08 0.08 -0.04 1.46 1.31 2krsA10 LYS 56 HG3 -0.07 0.02 -0.27 -0.04 1.46 1.09 2krsA10 LYS 56 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 2krsA10 LYS 56 HD3 -0.04 0.06 0.07 -0.04 1.68 1.72 2krsA10 LYS 56 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 2krsA10 LYS 56 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2krsA10 SER 57 H -0.26 -0.07 -0.50 -0.55 8.46 7.08 2krsA10 SER 57 HA -0.24 0.10 0.31 -0.75 4.49 3.91 2krsA10 SER 57 HB2 -0.46 0.05 0.07 -0.04 3.95 3.56 2krsA10 SER 57 HB3 -0.23 -0.02 0.07 -0.04 3.93 3.71 2krsA10 TYR 58 H -0.10 0.10 -0.82 -0.55 8.29 6.92 2krsA10 TYR 58 HA -0.07 0.24 0.84 -0.75 4.56 4.81 2krsA10 TYR 58 HB2 -0.14 0.03 -0.02 -0.04 3.06 2.89 2krsA10 TYR 58 HB3 -0.08 -0.05 -0.06 -0.04 2.98 2.74 2krsA10 TYR 58 HD2 -0.13 0.06 0.00 -0.04 7.15 7.04 2krsA10 TYR 58 HE2 -0.06 -0.05 -0.00 -0.04 6.85 6.70 2krsA10 ILE 59 H 0.01 0.03 0.08 -0.55 8.25 7.82 2krsA10 ILE 59 HA -0.02 0.14 0.75 -0.75 4.18 4.30 2krsA10 ILE 59 HB 0.10 -0.05 0.03 -0.04 1.89 1.93 2krsA10 ILE 59 HG12 0.03 -0.01 -0.17 -0.04 1.49 1.30 2krsA10 ILE 59 HG13 -0.03 0.03 -0.19 -0.04 1.21 0.98 2krsA10 ILE 59 HG23 -0.18 -0.01 -0.25 -0.04 0.93 0.45 2krsA10 ILE 59 HD13 0.00 0.05 -0.27 -0.04 0.88 0.62 2krsA10 THR 60 H -0.06 0.58 0.31 -0.55 8.28 8.56 2krsA10 THR 60 HA -0.05 0.14 0.91 -0.75 4.39 4.63 2krsA10 THR 60 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 2krsA10 THR 60 HG23 -0.04 -0.00 -0.14 -0.04 1.22 1.00 2krsA10 ILE 61 H -0.08 0.17 0.11 -0.55 8.25 7.90 2krsA10 ILE 61 HA -0.13 -0.01 0.65 -0.75 4.18 3.94 2krsA10 ILE 61 HB -0.07 -0.01 0.12 -0.04 1.89 1.89 2krsA10 ILE 61 HG12 -0.21 0.03 -0.03 -0.04 1.49 1.25 2krsA10 ILE 61 HG13 -0.31 -0.03 -0.07 -0.04 1.21 0.77 2krsA10 ILE 61 HG23 -0.07 0.07 -0.11 -0.04 0.93 0.77 2krsA10 ILE 61 HD13 -0.41 -0.03 -0.13 -0.04 0.88 0.27 2krsA10 VAL 62 H -0.06 0.12 0.22 -0.55 8.24 7.97 2krsA10 VAL 62 HA -0.03 0.03 0.61 -0.75 4.13 3.98 2krsA10 VAL 62 HB -0.02 -0.05 0.02 -0.04 2.12 2.03 2krsA10 VAL 62 HG13 -0.03 0.01 0.00 -0.04 0.97 0.91 2krsA10 VAL 62 HG23 -0.04 0.01 0.14 -0.04 0.95 1.02 2krsA10 ASN 63 H -0.02 0.05 0.13 -0.55 8.53 8.14 2krsA10 ASN 63 HA -0.01 -0.03 0.29 -0.75 4.76 4.25 2krsA10 ASN 63 HB2 -0.01 -0.02 -0.07 -0.04 2.88 2.74 2krsA10 ASN 63 HB3 -0.02 0.19 -0.11 -0.04 2.79 2.81 2krsA10 ASN 63 HD21 -0.01 0.03 0.07 -0.04 7.03 7.08 2krsA10 ASN 63 HD22 -0.00 0.01 0.06 -0.04 7.74 7.76 2krsA10 GLU 64 H -0.01 0.01 0.12 -0.55 8.60 8.17 2krsA10 GLU 64 HA -0.01 -0.04 0.34 -0.75 4.29 3.82 2krsA10 GLU 64 HB2 -0.02 -0.04 -0.18 -0.04 2.09 1.81 2krsA10 GLU 64 HB3 -0.02 0.21 0.27 -0.04 1.99 2.41 2krsA10 GLU 64 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 2krsA10 GLU 64 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.28 2krsA10 GLY 65 H -0.01 -0.05 0.03 -0.55 8.43 7.85 2krsA10 GLY 65 HA2 -0.01 0.21 0.59 -0.51 4.01 4.29 2krsA10 GLY 65 HA3 -0.01 -0.07 0.29 -0.51 4.01 3.71 2krsA10 SER 66 H -0.01 -0.02 0.09 -0.55 8.46 7.98 2krsA10 SER 66 HA -0.01 0.11 0.49 -0.75 4.49 4.33 2krsA10 SER 66 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 2krsA10 SER 66 HB3 0.00 -0.02 0.08 -0.04 3.93 3.96 2krsA10 LEU 67 H -0.04 0.09 0.12 -0.55 8.37 7.99 2krsA10 LEU 67 HA -0.08 0.10 0.52 -0.75 4.35 4.14 2krsA10 LEU 67 HB2 -0.06 0.02 0.09 -0.04 1.64 1.65 2krsA10 LEU 67 HB3 -0.11 -0.05 0.13 -0.04 1.64 1.56 2krsA10 LEU 67 HG -0.27 0.11 -0.32 -0.04 1.64 1.12 2krsA10 LEU 67 HD13 -0.07 -0.04 0.06 -0.04 0.93 0.84 2krsA10 LEU 67 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 2krsA10 GLU 68 H -0.10 0.14 0.16 -0.55 8.60 8.25 2krsA10 GLU 68 HA -0.14 0.08 0.56 -0.75 4.29 4.03 2krsA10 GLU 68 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 2krsA10 GLU 68 HB3 -0.04 0.00 0.03 -0.04 1.99 1.94 2krsA10 GLU 68 HG2 -0.01 0.10 -0.22 -0.04 2.34 2.17 2krsA10 GLU 68 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 2krsA10 HIS 69 H -0.03 0.14 0.14 -0.55 8.41 8.11 2krsA10 HIS 69 HA -0.05 0.14 0.82 -0.75 4.63 4.79 2krsA10 HIS 69 HB2 -0.15 -0.03 0.10 -0.04 3.26 3.13 2krsA10 HIS 69 HB3 -0.17 0.05 -0.05 -0.04 3.20 2.98 2krsA10 HIS 69 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 2krsA10 HIS 69 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2krsA10 HIS 70 H 0.08 0.17 0.11 -0.55 8.41 8.23 2krsA10 HIS 70 HA -0.06 0.08 0.63 -0.75 4.63 4.52 2krsA10 HIS 70 HB2 -0.02 0.02 0.04 -0.04 3.26 3.26 2krsA10 HIS 70 HB3 -0.01 -0.02 0.11 -0.04 3.20 3.24 2krsA10 HIS 70 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2krsA10 HIS 70 HE1 0.05 -0.08 -0.05 -0.04 7.75 7.62 2krsA10 HIS 71 H -0.36 0.15 0.17 -0.55 8.41 7.83 2krsA10 HIS 71 HA -0.00 0.09 0.66 -0.75 4.63 4.62 2krsA10 HIS 71 HB2 -0.18 -0.01 0.08 -0.04 3.26 3.10 2krsA10 HIS 71 HB3 -0.19 0.05 0.03 -0.04 3.20 3.05 2krsA10 HIS 71 HD2 -0.04 0.00 0.06 -0.04 6.97 6.94 2krsA10 HIS 71 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2krsA10 HIS 72 H 0.22 0.09 0.13 -0.55 8.41 8.31 2krsA10 HIS 72 HA 0.09 0.05 0.43 -0.75 4.63 4.45 2krsA10 HIS 72 HB2 -0.04 0.08 0.00 -0.04 3.26 3.26 2krsA10 HIS 72 HB3 0.01 0.01 0.10 -0.04 3.20 3.27 2krsA10 HIS 72 HD2 -0.41 0.08 -0.34 -0.04 6.97 6.26 2krsA10 HIS 72 HE1 0.01 0.00 0.01 -0.04 7.75 7.72 2krsA10 HIS 73 H 0.18 0.11 0.16 -0.55 8.41 8.32 2krsA10 HIS 73 HA -0.09 0.03 0.60 -0.75 4.63 4.41 2krsA10 HIS 73 HB2 0.03 0.01 0.10 -0.04 3.26 3.37 2krsA10 HIS 73 HB3 0.04 0.01 0.15 -0.04 3.20 3.36 2krsA10 HIS 73 HD2 0.04 0.06 -0.12 -0.04 6.97 6.91 2krsA10 HIS 73 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 2krsA10 HIS 74 H -0.36 0.09 0.09 -0.55 8.41 7.68 2krsA10 HIS 74 HA -0.03 0.12 0.23 -0.75 4.63 4.20 2krsA10 HIS 74 HB2 -0.26 -0.00 0.10 -0.04 3.26 3.06 2krsA10 HIS 74 HB3 -0.10 0.02 0.06 -0.04 3.20 3.14 2krsA10 HIS 74 HD2 0.05 -0.00 -0.01 -0.04 6.97 6.96 2krsA10 HIS 74 HE1 -0.23 -0.00 0.01 -0.04 7.75 7.48