============================================================================= 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 -2.232 -8.863 9.349 -99.200 -91.000 TRP 42 1.040 5.262 -3.847 6.649 -99.200 -91.000 TRP6 42 1.020 4.494 -5.162 4.795 -99.200 -91.000 TYR 43 0.840 5.755 4.015 3.790 -99.200 -91.000 PHE 47 1.000 -7.423 2.345 -5.279 -99.200 -91.000 TYR 53 0.840 -1.458 -1.331 7.774 -99.200 -91.000 TYR 58 0.840 7.599 -4.859 -5.078 -99.200 -91.000 HIS 69 0.900 10.026 23.809 10.962 -99.200 -91.000 HIS 70 0.900 3.420 31.500 8.660 -99.200 -91.000 HIS 71 0.900 4.135 29.070 16.648 -99.200 -91.000 HIS 72 0.900 5.149 34.449 13.562 -99.200 -91.000 HIS 73 0.900 9.946 32.089 19.725 -99.200 -91.000 HIS 74 0.900 11.069 38.563 17.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA8 MET 1 HA -0.01 -0.04 0.25 -0.75 4.52 3.96 2krsA8 MET 1 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2krsA8 MET 1 HB3 -0.00 0.04 0.10 -0.04 2.03 2.13 2krsA8 MET 1 HG2 -0.03 -0.10 -0.23 -0.04 2.63 2.23 2krsA8 MET 1 HG3 -0.02 -0.00 -0.01 -0.04 2.56 2.49 2krsA8 MET 1 HE3 0.02 -0.02 0.01 -0.04 2.10 2.07 2krsA8 GLN 2 H -0.02 0.23 0.11 -0.55 8.47 8.23 2krsA8 GLN 2 HA -0.02 0.15 1.01 -0.75 4.36 4.74 2krsA8 GLN 2 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 2krsA8 GLN 2 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 2krsA8 GLN 2 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.35 2krsA8 GLN 2 HG3 -0.01 0.03 -0.57 -0.04 2.39 1.80 2krsA8 GLN 2 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.90 2krsA8 GLN 2 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 2krsA8 GLY 3 H -0.05 0.24 0.20 -0.55 8.43 8.27 2krsA8 GLY 3 HA2 -0.09 0.06 0.71 -0.51 4.01 4.17 2krsA8 GLY 3 HA3 -0.12 -0.03 0.22 -0.51 4.01 3.57 2krsA8 VAL 4 H -0.08 0.42 0.21 -0.55 8.24 8.24 2krsA8 VAL 4 HA -0.03 0.20 0.83 -0.75 4.13 4.38 2krsA8 VAL 4 HB -0.03 0.04 0.09 -0.04 2.12 2.17 2krsA8 VAL 4 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 2krsA8 VAL 4 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.66 2krsA8 VAL 5 H -0.02 0.37 0.10 -0.55 8.24 8.13 2krsA8 VAL 5 HA -0.00 0.14 0.75 -0.75 4.13 4.25 2krsA8 VAL 5 HB -0.03 -0.04 0.17 -0.04 2.12 2.17 2krsA8 VAL 5 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.71 2krsA8 VAL 5 HG23 -0.04 0.07 -0.09 -0.04 0.95 0.85 2krsA8 LYS 6 H 0.03 0.83 0.33 -0.55 8.42 9.05 2krsA8 LYS 6 HA 0.01 -0.00 0.92 -0.75 4.32 4.50 2krsA8 LYS 6 HB2 -0.01 0.05 0.04 -0.04 1.87 1.92 2krsA8 LYS 6 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.70 2krsA8 LYS 6 HG2 -0.01 0.00 -0.11 -0.04 1.46 1.31 2krsA8 LYS 6 HG3 -0.01 0.00 -0.47 -0.04 1.46 0.94 2krsA8 LYS 6 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.54 2krsA8 LYS 6 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 2krsA8 LYS 6 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2krsA8 LYS 6 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.85 2krsA8 VAL 7 H 0.04 0.20 0.06 -0.55 8.24 8.00 2krsA8 VAL 7 HA 0.22 0.17 0.73 -0.75 4.13 4.49 2krsA8 VAL 7 HB 0.12 0.09 -0.32 -0.04 2.12 1.97 2krsA8 VAL 7 HG13 0.01 -0.02 -0.49 -0.04 0.97 0.42 2krsA8 VAL 7 HG23 0.05 -0.07 -0.20 -0.04 0.95 0.68 2krsA8 ASN 8 H 0.13 0.15 0.08 -0.55 8.53 8.34 2krsA8 ASN 8 HA 0.03 0.12 0.41 -0.75 4.76 4.57 2krsA8 ASN 8 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 2krsA8 ASN 8 HB3 0.05 0.03 0.10 -0.04 2.79 2.93 2krsA8 ASN 8 HD21 0.05 0.04 0.02 -0.04 7.03 7.11 2krsA8 ASN 8 HD22 0.07 0.01 0.03 -0.04 7.74 7.81 2krsA8 SER 9 H 0.03 -0.05 -0.15 -0.55 8.46 7.74 2krsA8 SER 9 HA 0.00 0.24 0.88 -0.75 4.49 4.86 2krsA8 SER 9 HB2 0.01 -0.00 -0.07 -0.04 3.95 3.85 2krsA8 SER 9 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.94 2krsA8 ALA 10 H -0.02 0.14 0.13 -0.55 8.40 8.09 2krsA8 ALA 10 HA -0.04 0.14 0.59 -0.75 4.34 4.29 2krsA8 ALA 10 HB3 -0.03 0.04 -0.07 -0.04 1.41 1.30 2krsA8 LEU 11 H -0.07 0.48 0.05 -0.55 8.37 8.28 2krsA8 LEU 11 HA -0.20 0.09 0.90 -0.75 4.35 4.39 2krsA8 LEU 11 HB2 -0.07 -0.02 -0.13 -0.04 1.64 1.39 2krsA8 LEU 11 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.52 2krsA8 LEU 11 HG -0.06 0.22 -0.24 -0.04 1.64 1.51 2krsA8 LEU 11 HD13 -0.43 -0.05 0.06 -0.04 0.93 0.47 2krsA8 LEU 11 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.74 2krsA8 ASN 12 H -0.11 0.12 0.18 -0.55 8.53 8.17 2krsA8 ASN 12 HA -0.03 0.12 0.75 -0.75 4.76 4.84 2krsA8 ASN 12 HB2 -0.02 -0.06 0.13 -0.04 2.88 2.89 2krsA8 ASN 12 HB3 0.01 0.09 0.07 -0.04 2.79 2.91 2krsA8 ASN 12 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.98 2krsA8 ASN 12 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.70 2krsA8 MET 13 H 0.01 0.62 0.35 -0.55 8.47 8.90 2krsA8 MET 13 HA 0.08 0.22 0.89 -0.75 4.52 4.96 2krsA8 MET 13 HB2 -0.00 -0.01 -0.17 -0.04 2.15 1.92 2krsA8 MET 13 HB3 0.03 -0.07 -0.10 -0.04 2.03 1.85 2krsA8 MET 13 HG2 0.07 0.06 -0.09 -0.04 2.63 2.63 2krsA8 MET 13 HG3 0.07 0.10 -0.08 -0.04 2.56 2.61 2krsA8 MET 13 HE3 0.06 -0.00 -0.29 -0.04 2.10 1.83 2krsA8 ARG 14 H 0.13 0.57 0.32 -0.55 8.46 8.93 2krsA8 ARG 14 HA 0.08 0.21 1.02 -0.75 4.34 4.89 2krsA8 ARG 14 HB2 0.07 -0.01 0.05 -0.04 1.90 1.97 2krsA8 ARG 14 HB3 0.08 0.01 0.10 -0.04 1.80 1.96 2krsA8 ARG 14 HG2 0.08 0.17 -0.33 -0.04 1.67 1.55 2krsA8 ARG 14 HG3 0.13 -0.09 -0.41 -0.04 1.67 1.26 2krsA8 ARG 14 HD2 0.07 -0.12 -0.23 -0.04 3.22 2.90 2krsA8 ARG 14 HD3 0.08 0.05 -0.00 -0.04 3.22 3.30 2krsA8 SER 15 H 0.07 0.34 0.16 -0.55 8.46 8.48 2krsA8 SER 15 HA 0.05 0.14 0.54 -0.75 4.49 4.46 2krsA8 SER 15 HB2 0.06 0.02 0.15 -0.04 3.95 4.13 2krsA8 SER 15 HB3 0.07 0.00 0.15 -0.04 3.93 4.12 2krsA8 GLY 16 H -0.30 0.09 -0.05 -0.55 8.43 7.63 2krsA8 GLY 16 HA2 -0.66 0.25 0.78 -0.51 4.01 3.87 2krsA8 GLY 16 HA3 -1.98 0.01 0.18 -0.51 4.01 1.71 2krsA8 PRO 17 HA -0.95 0.02 0.32 -0.51 4.44 3.32 2krsA8 PRO 17 HB2 -0.90 0.03 0.12 -0.04 2.28 1.49 2krsA8 PRO 17 HB3 -0.65 0.03 0.04 -0.04 2.02 1.40 2krsA8 PRO 17 HG2 -0.55 0.02 0.07 -0.04 2.03 1.53 2krsA8 PRO 17 HG3 -0.82 0.05 0.01 -0.04 2.03 1.24 2krsA8 PRO 17 HD2 -0.96 0.10 0.11 -0.04 3.68 2.88 2krsA8 PRO 17 HD3 -2.10 0.19 0.09 -0.04 3.65 1.79 2krsA8 GLY 18 H -0.68 0.39 0.22 -0.55 8.43 7.82 2krsA8 GLY 18 HA2 -0.44 0.01 0.36 -0.51 4.01 3.43 2krsA8 GLY 18 HA3 -0.09 0.12 0.41 -0.51 4.01 3.94 2krsA8 SER 19 H -0.03 0.22 0.14 -0.55 8.46 8.24 2krsA8 SER 19 HA 0.06 0.13 0.44 -0.75 4.49 4.36 2krsA8 SER 19 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 2krsA8 SER 19 HB3 0.11 0.01 0.12 -0.04 3.93 4.13 2krsA8 ASN 20 H -0.09 0.03 -0.45 -0.55 8.53 7.48 2krsA8 ASN 20 HA -0.09 0.15 0.50 -0.75 4.76 4.57 2krsA8 ASN 20 HB2 -0.21 0.06 0.08 -0.04 2.88 2.77 2krsA8 ASN 20 HB3 -0.13 -0.01 0.03 -0.04 2.79 2.64 2krsA8 ASN 20 HD21 -0.19 0.01 -0.03 -0.04 7.03 6.78 2krsA8 ASN 20 HD22 -0.27 0.05 -0.07 -0.04 7.74 7.41 2krsA8 TYR 21 H 0.03 0.35 -0.53 -0.55 8.29 7.59 2krsA8 TYR 21 HA -0.05 0.13 0.61 -0.75 4.56 4.49 2krsA8 TYR 21 HB2 -0.10 0.33 0.14 -0.04 3.06 3.38 2krsA8 TYR 21 HB3 -0.05 -0.20 0.18 -0.04 2.98 2.87 2krsA8 TYR 21 HD2 -0.16 0.06 -0.16 -0.04 7.15 6.84 2krsA8 TYR 21 HE2 -0.18 0.09 -0.24 -0.04 6.85 6.48 2krsA8 GLY 22 H 0.03 0.13 -0.37 -0.55 8.43 7.67 2krsA8 GLY 22 HA2 0.03 0.02 0.33 -0.51 4.01 3.88 2krsA8 GLY 22 HA3 0.03 0.13 0.37 -0.51 4.01 4.03 2krsA8 VAL 23 H 0.03 0.11 0.16 -0.55 8.24 7.99 2krsA8 VAL 23 HA 0.05 0.34 0.92 -0.75 4.13 4.68 2krsA8 VAL 23 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 2krsA8 VAL 23 HG13 0.02 -0.01 0.10 -0.04 0.97 1.03 2krsA8 VAL 23 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 2krsA8 ILE 24 H 0.05 0.48 0.31 -0.55 8.25 8.54 2krsA8 ILE 24 HA 0.03 0.18 0.82 -0.75 4.18 4.46 2krsA8 ILE 24 HB 0.04 0.01 0.08 -0.04 1.89 1.98 2krsA8 ILE 24 HG12 0.05 -0.03 -0.21 -0.04 1.49 1.26 2krsA8 ILE 24 HG13 0.05 0.01 -0.37 -0.04 1.21 0.86 2krsA8 ILE 24 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 2krsA8 ILE 24 HD13 0.05 0.00 -0.21 -0.04 0.88 0.68 2krsA8 GLY 25 H 0.03 0.21 0.15 -0.55 8.43 8.27 2krsA8 GLY 25 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 2krsA8 GLY 25 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 2krsA8 THR 26 H -0.00 0.25 0.13 -0.55 8.28 8.10 2krsA8 THR 26 HA -0.04 0.10 0.92 -0.75 4.39 4.61 2krsA8 THR 26 HB -0.02 0.01 0.03 -0.04 4.32 4.30 2krsA8 THR 26 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.94 2krsA8 LEU 27 H -0.08 0.70 0.23 -0.55 8.37 8.68 2krsA8 LEU 27 HA -0.24 0.14 0.83 -0.75 4.35 4.33 2krsA8 LEU 27 HB2 -0.10 -0.02 0.05 -0.04 1.64 1.53 2krsA8 LEU 27 HB3 -0.20 0.03 0.04 -0.04 1.64 1.47 2krsA8 LEU 27 HG -0.11 -0.03 -0.24 -0.04 1.64 1.21 2krsA8 LEU 27 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.59 2krsA8 LEU 27 HD23 -0.42 0.02 -0.23 -0.04 0.89 0.22 2krsA8 ARG 28 H -0.16 0.15 0.15 -0.55 8.46 8.04 2krsA8 ARG 28 HA -0.04 0.19 0.86 -0.75 4.34 4.59 2krsA8 ARG 28 HB2 -0.05 0.00 0.05 -0.04 1.90 1.86 2krsA8 ARG 28 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 2krsA8 ARG 28 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.60 2krsA8 ARG 28 HG3 -0.05 -0.05 -0.15 -0.04 1.67 1.38 2krsA8 ARG 28 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 2krsA8 ARG 28 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2krsA8 ASN 29 H -0.02 0.21 0.13 -0.55 8.53 8.31 2krsA8 ASN 29 HA -0.01 -0.01 0.41 -0.75 4.76 4.40 2krsA8 ASN 29 HB2 0.00 -0.03 0.11 -0.04 2.88 2.93 2krsA8 ASN 29 HB3 0.00 0.15 0.05 -0.04 2.79 2.96 2krsA8 ASN 29 HD21 0.00 0.07 0.02 -0.04 7.03 7.08 2krsA8 ASN 29 HD22 0.00 -0.03 0.01 -0.04 7.74 7.68 2krsA8 ASN 30 H -0.01 0.51 0.37 -0.55 8.53 8.86 2krsA8 ASN 30 HA -0.01 0.02 0.32 -0.75 4.76 4.34 2krsA8 ASN 30 HB2 -0.00 -0.05 -0.05 -0.04 2.88 2.74 2krsA8 ASN 30 HB3 -0.00 0.17 0.01 -0.04 2.79 2.93 2krsA8 ASN 30 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 2krsA8 ASN 30 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 2krsA8 ASP 31 H -0.03 0.17 -0.21 -0.55 8.40 7.79 2krsA8 ASP 31 HA 0.00 0.10 0.67 -0.75 4.63 4.65 2krsA8 ASP 31 HB2 -0.07 0.07 -0.06 -0.04 2.71 2.61 2krsA8 ASP 31 HB3 -0.10 -0.07 0.10 -0.04 2.70 2.59 2krsA8 LYS 32 H 0.04 0.16 0.19 -0.55 8.42 8.26 2krsA8 LYS 32 HA 0.01 0.15 0.57 -0.75 4.32 4.29 2krsA8 LYS 32 HB2 0.04 -0.05 0.17 -0.04 1.87 2.00 2krsA8 LYS 32 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 2krsA8 LYS 32 HG2 0.01 0.02 0.00 -0.04 1.46 1.46 2krsA8 LYS 32 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2krsA8 LYS 32 HD2 0.00 0.11 -0.03 -0.04 1.69 1.73 2krsA8 LYS 32 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 2krsA8 LYS 32 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2krsA8 LYS 32 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2krsA8 VAL 33 H 0.01 0.53 0.33 -0.55 8.24 8.56 2krsA8 VAL 33 HA 0.11 0.15 0.79 -0.75 4.13 4.43 2krsA8 VAL 33 HB 0.07 -0.05 -0.03 -0.04 2.12 2.07 2krsA8 VAL 33 HG13 0.05 0.04 -0.38 -0.04 0.97 0.65 2krsA8 VAL 33 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 2krsA8 GLU 34 H 0.05 0.22 0.22 -0.55 8.60 8.54 2krsA8 GLU 34 HA 0.00 0.26 1.00 -0.75 4.29 4.80 2krsA8 GLU 34 HB2 0.01 -0.07 0.23 -0.04 2.09 2.21 2krsA8 GLU 34 HB3 0.00 0.10 0.02 -0.04 1.99 2.07 2krsA8 GLU 34 HG2 0.00 0.19 0.02 -0.04 2.34 2.51 2krsA8 GLU 34 HG3 0.02 -0.10 -0.10 -0.04 2.34 2.12 2krsA8 ILE 35 H -0.01 0.26 0.07 -0.55 8.25 8.02 2krsA8 ILE 35 HA 0.01 0.26 0.77 -0.75 4.18 4.46 2krsA8 ILE 35 HB -0.03 0.02 0.04 -0.04 1.89 1.87 2krsA8 ILE 35 HG12 -0.05 0.02 -0.25 -0.04 1.49 1.17 2krsA8 ILE 35 HG13 -0.06 -0.07 -0.23 -0.04 1.21 0.80 2krsA8 ILE 35 HG23 0.10 0.01 -0.23 -0.04 0.93 0.76 2krsA8 ILE 35 HD13 -0.30 -0.00 -0.15 -0.04 0.88 0.39 2krsA8 ILE 36 H -0.00 0.49 0.31 -0.55 8.25 8.49 2krsA8 ILE 36 HA 0.01 0.07 0.43 -0.75 4.18 3.94 2krsA8 ILE 36 HB -0.02 0.00 0.10 -0.04 1.89 1.92 2krsA8 ILE 36 HG12 -0.01 0.00 -0.02 -0.04 1.49 1.42 2krsA8 ILE 36 HG13 -0.01 0.04 -0.02 -0.04 1.21 1.17 2krsA8 ILE 36 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2krsA8 ILE 36 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 2krsA8 LYS 37 H 0.05 0.25 0.11 -0.55 8.42 8.28 2krsA8 LYS 37 HA 0.08 0.11 0.39 -0.75 4.32 4.14 2krsA8 LYS 37 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 2krsA8 LYS 37 HB3 0.05 0.24 -0.11 -0.04 1.79 1.93 2krsA8 LYS 37 HG2 0.04 -0.08 -0.19 -0.04 1.46 1.19 2krsA8 LYS 37 HG3 0.10 -0.04 -0.34 -0.04 1.46 1.14 2krsA8 LYS 37 HD2 0.06 0.01 -0.12 -0.04 1.69 1.60 2krsA8 LYS 37 HD3 0.04 0.04 -0.12 -0.04 1.68 1.60 2krsA8 LYS 37 HE2 0.06 -0.00 -0.09 -0.04 2.99 2.92 2krsA8 LYS 37 HE3 0.12 -0.03 -0.12 -0.04 2.99 2.92 2krsA8 GLU 38 H 0.10 0.20 0.13 -0.55 8.60 8.48 2krsA8 GLU 38 HA 0.10 0.27 1.01 -0.75 4.29 4.91 2krsA8 GLU 38 HB2 0.20 -0.01 -0.05 -0.04 2.09 2.19 2krsA8 GLU 38 HB3 0.05 -0.02 0.10 -0.04 1.99 2.08 2krsA8 GLU 38 HG2 -0.12 -0.19 -0.39 -0.04 2.34 1.59 2krsA8 GLU 38 HG3 -0.62 0.14 -0.47 -0.04 2.34 1.35 2krsA8 VAL 39 H 0.15 0.73 0.26 -0.55 8.24 8.84 2krsA8 VAL 39 HA 0.06 0.13 0.92 -0.75 4.13 4.49 2krsA8 VAL 39 HB 0.18 0.03 0.04 -0.04 2.12 2.33 2krsA8 VAL 39 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 2krsA8 VAL 39 HG23 0.11 0.02 -0.23 -0.04 0.95 0.81 2krsA8 ASP 40 H 0.04 0.23 0.15 -0.55 8.40 8.27 2krsA8 ASP 40 HA 0.06 0.06 0.34 -0.75 4.63 4.34 2krsA8 ASP 40 HB2 -0.00 -0.00 -0.08 -0.04 2.71 2.58 2krsA8 ASP 40 HB3 0.08 0.13 0.09 -0.04 2.70 2.96 2krsA8 GLY 41 H 0.03 0.06 -0.60 -0.55 8.43 7.37 2krsA8 GLY 41 HA2 -0.11 0.00 0.20 -0.51 4.01 3.59 2krsA8 GLY 41 HA3 -0.03 0.13 0.56 -0.51 4.01 4.17 2krsA8 TRP 42 H 0.30 0.51 -0.49 -0.55 7.97 7.74 2krsA8 TRP 42 HA -0.11 0.09 0.70 -0.75 4.62 4.55 2krsA8 TRP 42 HB2 -0.00 0.20 0.11 -0.04 3.23 3.49 2krsA8 TRP 42 HB3 0.15 -0.03 -0.01 -0.04 3.23 3.29 2krsA8 TRP 42 HD1 -0.05 0.24 -0.16 -0.04 7.22 7.21 2krsA8 TRP 42 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 2krsA8 TRP 42 HE3 0.12 0.04 -0.28 -0.04 7.59 7.42 2krsA8 TRP 42 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.37 2krsA8 TRP 42 HZ3 0.07 0.03 -0.25 -0.04 7.13 6.94 2krsA8 TRP 42 HH2 0.05 -0.01 -0.09 -0.04 7.19 7.10 2krsA8 TYR 43 H 0.20 0.36 0.21 -0.55 8.29 8.51 2krsA8 TYR 43 HA 0.12 0.13 0.84 -0.75 4.56 4.89 2krsA8 TYR 43 HB2 0.05 0.02 0.01 -0.04 3.06 3.10 2krsA8 TYR 43 HB3 0.03 0.02 -0.17 -0.04 2.98 2.82 2krsA8 TYR 43 HD2 0.00 0.02 -0.15 -0.04 7.15 6.98 2krsA8 TYR 43 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.75 2krsA8 GLU 44 H 0.15 0.54 0.32 -0.55 8.60 9.05 2krsA8 GLU 44 HA -0.52 0.33 1.00 -0.75 4.29 4.34 2krsA8 GLU 44 HB2 -0.26 -0.03 0.08 -0.04 2.09 1.84 2krsA8 GLU 44 HB3 -0.09 -0.17 0.27 -0.04 1.99 1.96 2krsA8 GLU 44 HG2 -0.28 -0.04 -0.12 -0.04 2.34 1.85 2krsA8 GLU 44 HG3 -1.07 0.23 0.06 -0.04 2.34 1.52 2krsA8 ILE 45 H -0.15 0.45 0.25 -0.55 8.25 8.24 2krsA8 ILE 45 HA -0.02 0.35 1.04 -0.75 4.18 4.80 2krsA8 ILE 45 HB 0.03 -0.01 -0.10 -0.04 1.89 1.77 2krsA8 ILE 45 HG12 0.01 0.03 -0.19 -0.04 1.49 1.30 2krsA8 ILE 45 HG13 0.01 -0.02 -0.28 -0.04 1.21 0.88 2krsA8 ILE 45 HG23 0.02 -0.03 -0.53 -0.04 0.93 0.34 2krsA8 ILE 45 HD13 0.01 -0.00 -0.26 -0.04 0.88 0.58 2krsA8 ARG 46 H 0.03 0.34 0.28 -0.55 8.46 8.56 2krsA8 ARG 46 HA 0.03 0.34 1.09 -0.75 4.34 5.04 2krsA8 ARG 46 HB2 -0.01 0.00 -0.04 -0.04 1.90 1.82 2krsA8 ARG 46 HB3 0.01 -0.02 0.15 -0.04 1.80 1.89 2krsA8 ARG 46 HG2 -0.01 -0.14 -0.27 -0.04 1.67 1.20 2krsA8 ARG 46 HG3 -0.00 0.09 -0.25 -0.04 1.67 1.46 2krsA8 ARG 46 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 2krsA8 ARG 46 HD3 -0.02 -0.03 -0.13 -0.04 3.22 3.00 2krsA8 PHE 47 H 0.11 0.91 0.30 -0.55 8.34 9.11 2krsA8 PHE 47 HA -0.01 0.09 0.82 -0.75 4.62 4.76 2krsA8 PHE 47 HB2 -0.01 0.01 -0.28 -0.04 3.15 2.83 2krsA8 PHE 47 HB3 -0.00 0.02 -0.05 -0.04 3.06 2.99 2krsA8 PHE 47 HD2 -0.00 0.04 -0.08 -0.04 7.28 7.20 2krsA8 PHE 47 HE2 -0.00 0.05 0.01 -0.04 7.38 7.39 2krsA8 PHE 47 HZ -0.00 0.00 0.02 -0.04 7.32 7.30 2krsA8 ASN 48 H -0.73 0.20 0.14 -0.55 8.53 7.59 2krsA8 ASN 48 HA -0.29 0.05 0.33 -0.75 4.76 4.10 2krsA8 ASN 48 HB2 0.06 0.18 -0.12 -0.04 2.88 2.96 2krsA8 ASN 48 HB3 -0.04 0.03 0.22 -0.04 2.79 2.95 2krsA8 ASN 48 HD21 0.32 0.01 -0.01 -0.04 7.03 7.31 2krsA8 ASN 48 HD22 0.20 0.03 -0.02 -0.04 7.74 7.91 2krsA8 GLY 49 H -0.11 0.03 -0.28 -0.55 8.43 7.53 2krsA8 GLY 49 HA2 -0.04 -0.01 0.22 -0.51 4.01 3.67 2krsA8 GLY 49 HA3 -0.04 0.12 0.47 -0.51 4.01 4.05 2krsA8 LYS 50 H 0.00 0.20 -0.46 -0.55 8.42 7.61 2krsA8 LYS 50 HA 0.01 0.15 0.87 -0.75 4.32 4.60 2krsA8 LYS 50 HB2 0.07 0.14 0.02 -0.04 1.87 2.06 2krsA8 LYS 50 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.74 2krsA8 LYS 50 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 2krsA8 LYS 50 HG3 0.02 0.08 -0.43 -0.04 1.46 1.09 2krsA8 LYS 50 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.66 2krsA8 LYS 50 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 2krsA8 LYS 50 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2krsA8 LYS 50 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2krsA8 VAL 51 H 0.01 0.21 0.16 -0.55 8.24 8.07 2krsA8 VAL 51 HA -0.02 0.25 1.08 -0.75 4.13 4.69 2krsA8 VAL 51 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 2krsA8 VAL 51 HG13 -0.10 0.03 -0.09 -0.04 0.97 0.76 2krsA8 VAL 51 HG23 -0.02 -0.03 -0.19 -0.04 0.95 0.67 2krsA8 GLY 52 H -0.09 0.52 0.32 -0.55 8.43 8.63 2krsA8 GLY 52 HA2 0.05 0.32 0.77 -0.51 4.01 4.63 2krsA8 GLY 52 HA3 0.03 -0.03 0.30 -0.51 4.01 3.80 2krsA8 TYR 53 H 0.20 0.82 0.28 -0.55 8.29 9.04 2krsA8 TYR 53 HA 0.15 0.33 0.95 -0.75 4.56 5.24 2krsA8 TYR 53 HB2 -0.05 -0.00 -0.43 -0.04 3.06 2.54 2krsA8 TYR 53 HB3 0.29 -0.07 -0.09 -0.04 2.98 3.06 2krsA8 TYR 53 HD2 0.01 0.05 -0.45 -0.04 7.15 6.72 2krsA8 TYR 53 HE2 -0.05 0.04 -0.06 -0.04 6.85 6.74 2krsA8 ALA 54 H 0.47 0.43 0.26 -0.55 8.40 9.02 2krsA8 ALA 54 HA 0.38 0.11 0.71 -0.75 4.34 4.78 2krsA8 ALA 54 HB3 0.13 0.03 -0.09 -0.04 1.41 1.44 2krsA8 SER 55 H 0.06 0.17 0.14 -0.55 8.46 8.27 2krsA8 SER 55 HA -1.06 0.10 0.52 -0.75 4.49 3.30 2krsA8 SER 55 HB2 -0.15 -0.11 0.12 -0.04 3.95 3.77 2krsA8 SER 55 HB3 -0.25 0.08 0.13 -0.04 3.93 3.84 2krsA8 LYS 56 H -0.41 0.18 0.24 -0.55 8.42 7.86 2krsA8 LYS 56 HA 0.15 0.17 0.60 -0.75 4.32 4.48 2krsA8 LYS 56 HB2 0.12 0.06 0.13 -0.04 1.87 2.14 2krsA8 LYS 56 HB3 -0.09 0.12 0.16 -0.04 1.79 1.94 2krsA8 LYS 56 HG2 -0.31 -0.12 0.18 -0.04 1.46 1.17 2krsA8 LYS 56 HG3 -0.12 0.01 -0.09 -0.04 1.46 1.23 2krsA8 LYS 56 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.60 2krsA8 LYS 56 HD3 -0.22 0.20 0.10 -0.04 1.68 1.72 2krsA8 LYS 56 HE2 -0.19 -0.02 0.03 -0.04 2.99 2.77 2krsA8 LYS 56 HE3 -0.10 -0.02 0.01 -0.04 2.99 2.83 2krsA8 SER 57 H -0.11 -0.04 -0.07 -0.55 8.46 7.70 2krsA8 SER 57 HA -0.13 0.14 0.43 -0.75 4.49 4.17 2krsA8 SER 57 HB2 -0.12 -0.00 0.11 -0.04 3.95 3.90 2krsA8 SER 57 HB3 -0.11 -0.08 0.06 -0.04 3.93 3.77 2krsA8 TYR 58 H 0.16 0.01 -0.31 -0.55 8.29 7.60 2krsA8 TYR 58 HA -0.03 0.27 0.67 -0.75 4.56 4.72 2krsA8 TYR 58 HB2 -0.03 -0.01 -0.02 -0.04 3.06 2.96 2krsA8 TYR 58 HB3 -0.02 -0.02 0.03 -0.04 2.98 2.93 2krsA8 TYR 58 HD2 -0.03 -0.05 0.05 -0.04 7.15 7.08 2krsA8 TYR 58 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 2krsA8 ILE 59 H 0.02 0.20 -0.74 -0.55 8.25 7.18 2krsA8 ILE 59 HA -0.00 0.10 0.94 -0.75 4.18 4.47 2krsA8 ILE 59 HB 0.06 0.01 0.05 -0.04 1.89 1.96 2krsA8 ILE 59 HG12 0.01 -0.02 -0.20 -0.04 1.49 1.25 2krsA8 ILE 59 HG13 0.07 -0.13 -0.53 -0.04 1.21 0.59 2krsA8 ILE 59 HG23 -0.13 -0.00 -0.30 -0.04 0.93 0.45 2krsA8 ILE 59 HD13 0.07 0.01 -0.25 -0.04 0.88 0.68 2krsA8 THR 60 H -0.05 0.56 0.24 -0.55 8.28 8.47 2krsA8 THR 60 HA -0.05 0.15 0.92 -0.75 4.39 4.65 2krsA8 THR 60 HB -0.04 -0.01 0.04 -0.04 4.32 4.27 2krsA8 THR 60 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.02 2krsA8 ILE 61 H -0.08 0.16 0.11 -0.55 8.25 7.89 2krsA8 ILE 61 HA -0.13 0.04 0.60 -0.75 4.18 3.93 2krsA8 ILE 61 HB -0.05 -0.02 0.05 -0.04 1.89 1.83 2krsA8 ILE 61 HG12 -0.17 0.01 0.02 -0.04 1.49 1.31 2krsA8 ILE 61 HG13 -0.14 0.01 -0.04 -0.04 1.21 1.00 2krsA8 ILE 61 HG23 -0.07 0.02 -0.20 -0.04 0.93 0.63 2krsA8 ILE 61 HD13 -0.64 -0.00 -0.21 -0.04 0.88 -0.02 2krsA8 VAL 62 H -0.06 0.25 0.20 -0.55 8.24 8.08 2krsA8 VAL 62 HA -0.03 0.07 0.85 -0.75 4.13 4.27 2krsA8 VAL 62 HB -0.02 -0.02 0.01 -0.04 2.12 2.05 2krsA8 VAL 62 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.79 2krsA8 VAL 62 HG23 -0.03 0.00 0.13 -0.04 0.95 1.01 2krsA8 ASN 63 H -0.01 0.10 0.08 -0.55 8.53 8.15 2krsA8 ASN 63 HA -0.00 -0.05 0.39 -0.75 4.76 4.35 2krsA8 ASN 63 HB2 -0.01 -0.06 -0.10 -0.04 2.88 2.67 2krsA8 ASN 63 HB3 -0.01 0.22 0.20 -0.04 2.79 3.15 2krsA8 ASN 63 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.98 2krsA8 ASN 63 HD22 0.00 -0.02 0.00 -0.04 7.74 7.68 2krsA8 GLU 64 H 0.00 0.02 0.04 -0.55 8.60 8.11 2krsA8 GLU 64 HA 0.00 0.03 0.28 -0.75 4.29 3.85 2krsA8 GLU 64 HB2 0.01 -0.04 0.03 -0.04 2.09 2.06 2krsA8 GLU 64 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 2krsA8 GLU 64 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2krsA8 GLU 64 HG3 0.00 -0.06 0.01 -0.04 2.34 2.26 2krsA8 GLY 65 H 0.01 0.07 0.13 -0.55 8.43 8.10 2krsA8 GLY 65 HA2 0.01 0.08 0.54 -0.51 4.01 4.12 2krsA8 GLY 65 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 2krsA8 SER 66 H 0.02 0.16 0.22 -0.55 8.46 8.30 2krsA8 SER 66 HA 0.04 0.07 0.50 -0.75 4.49 4.35 2krsA8 SER 66 HB2 0.04 0.10 0.12 -0.04 3.95 4.17 2krsA8 SER 66 HB3 0.03 0.05 0.13 -0.04 3.93 4.09 2krsA8 LEU 67 H 0.04 0.12 0.15 -0.55 8.37 8.13 2krsA8 LEU 67 HA -0.06 0.20 0.55 -0.75 4.35 4.29 2krsA8 LEU 67 HB2 -0.16 -0.07 0.05 -0.04 1.64 1.41 2krsA8 LEU 67 HB3 -0.28 0.05 0.04 -0.04 1.64 1.41 2krsA8 LEU 67 HG -0.03 0.05 0.01 -0.04 1.64 1.64 2krsA8 LEU 67 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 2krsA8 LEU 67 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 2krsA8 GLU 68 H -0.01 -0.06 -0.32 -0.55 8.60 7.66 2krsA8 GLU 68 HA 0.05 -0.05 0.35 -0.75 4.29 3.89 2krsA8 GLU 68 HB2 0.00 0.05 -0.13 -0.04 2.09 1.98 2krsA8 GLU 68 HB3 -0.02 0.25 0.06 -0.04 1.99 2.24 2krsA8 GLU 68 HG2 0.10 -0.14 -0.07 -0.04 2.34 2.19 2krsA8 GLU 68 HG3 0.07 -0.02 0.02 -0.04 2.34 2.37 2krsA8 HIS 69 H 0.19 0.11 0.05 -0.55 8.41 8.21 2krsA8 HIS 69 HA 0.10 0.24 0.66 -0.75 4.63 4.87 2krsA8 HIS 69 HB2 0.06 -0.02 0.07 -0.04 3.26 3.33 2krsA8 HIS 69 HB3 0.07 0.08 0.18 -0.04 3.20 3.49 2krsA8 HIS 69 HD2 0.05 0.04 -0.00 -0.04 6.97 7.01 2krsA8 HIS 69 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.68 2krsA8 HIS 70 H 0.21 0.04 -0.52 -0.55 8.41 7.59 2krsA8 HIS 70 HA 0.11 0.04 0.28 -0.75 4.63 4.31 2krsA8 HIS 70 HB2 0.07 -0.04 0.06 -0.04 3.26 3.30 2krsA8 HIS 70 HB3 0.08 0.04 -0.04 -0.04 3.20 3.24 2krsA8 HIS 70 HD2 0.08 0.01 -0.15 -0.04 6.97 6.87 2krsA8 HIS 70 HE1 0.03 -0.00 0.01 -0.04 7.75 7.75 2krsA8 HIS 71 H 0.22 -0.04 -0.98 -0.55 8.41 7.06 2krsA8 HIS 71 HA -0.05 0.03 0.46 -0.75 4.63 4.32 2krsA8 HIS 71 HB2 0.03 0.02 0.02 -0.04 3.26 3.30 2krsA8 HIS 71 HB3 0.05 0.00 0.02 -0.04 3.20 3.22 2krsA8 HIS 71 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.88 2krsA8 HIS 71 HE1 0.03 -0.03 -0.15 -0.04 7.75 7.56 2krsA8 HIS 72 H -1.01 0.22 0.15 -0.55 8.41 7.23 2krsA8 HIS 72 HA -0.06 0.10 0.79 -0.75 4.63 4.70 2krsA8 HIS 72 HB2 -0.16 -0.14 0.01 -0.04 3.26 2.94 2krsA8 HIS 72 HB3 -0.15 0.15 -0.13 -0.04 3.20 3.03 2krsA8 HIS 72 HD2 -0.13 -0.09 -0.11 -0.04 6.97 6.60 2krsA8 HIS 72 HE1 -0.19 0.01 0.04 -0.04 7.75 7.56 2krsA8 HIS 73 H -0.04 0.18 0.12 -0.55 8.41 8.12 2krsA8 HIS 73 HA -0.08 0.17 0.62 -0.75 4.63 4.58 2krsA8 HIS 73 HB2 0.05 0.04 0.09 -0.04 3.26 3.41 2krsA8 HIS 73 HB3 0.12 0.00 0.06 -0.04 3.20 3.34 2krsA8 HIS 73 HD2 0.08 0.04 -0.23 -0.04 6.97 6.81 2krsA8 HIS 73 HE1 0.06 0.02 0.02 -0.04 7.75 7.81 2krsA8 HIS 74 H -0.41 -0.03 -0.18 -0.55 8.41 7.24 2krsA8 HIS 74 HA -0.11 0.12 0.23 -0.75 4.63 4.12 2krsA8 HIS 74 HB2 -0.33 -0.01 0.05 -0.04 3.26 2.92 2krsA8 HIS 74 HB3 -0.16 0.02 0.02 -0.04 3.20 3.04 2krsA8 HIS 74 HD2 -0.07 0.01 -0.00 -0.04 6.97 6.86 2krsA8 HIS 74 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70