============================================================================= 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 -2.134 -9.411 9.453 -99.200 -91.000 TRP 42 1.040 4.981 -3.965 6.784 -99.200 -91.000 TRP6 42 1.020 4.292 -5.198 4.850 -99.200 -91.000 TYR 43 0.840 6.259 3.864 4.304 -99.200 -91.000 PHE 47 1.000 -8.034 1.677 -5.304 -99.200 -91.000 TYR 53 0.840 -1.677 -1.129 7.110 -99.200 -91.000 TYR 58 0.840 8.200 -4.834 -4.452 -99.200 -91.000 HIS 69 0.900 15.241 15.956 -10.727 -99.200 -91.000 HIS 70 0.900 16.053 11.382 -15.785 -99.200 -91.000 HIS 71 0.900 19.196 7.103 -10.008 -99.200 -91.000 HIS 72 0.900 22.804 10.273 -16.269 -99.200 -91.000 HIS 73 0.900 25.620 3.632 -12.840 -99.200 -91.000 HIS 74 0.900 31.044 9.390 -11.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA9 MET 1 HA -0.01 -0.07 0.22 -0.75 4.52 3.91 2krsA9 MET 1 HB2 0.00 -0.00 0.05 -0.04 2.15 2.16 2krsA9 MET 1 HB3 0.01 0.06 0.09 -0.04 2.03 2.14 2krsA9 MET 1 HG2 -0.01 -0.10 -0.29 -0.04 2.63 2.19 2krsA9 MET 1 HG3 -0.02 0.01 -0.04 -0.04 2.56 2.48 2krsA9 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 2krsA9 GLN 2 H -0.02 0.18 0.10 -0.55 8.47 8.18 2krsA9 GLN 2 HA -0.01 0.10 1.02 -0.75 4.36 4.72 2krsA9 GLN 2 HB2 -0.00 0.03 -0.12 -0.04 2.15 2.02 2krsA9 GLN 2 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.01 2krsA9 GLN 2 HG2 -0.00 0.09 -0.19 -0.04 2.40 2.26 2krsA9 GLN 2 HG3 0.01 0.06 -0.08 -0.04 2.39 2.33 2krsA9 GLN 2 HE21 0.02 -0.00 -0.19 -0.04 6.97 6.76 2krsA9 GLN 2 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.57 2krsA9 GLY 3 H -0.02 0.34 0.29 -0.55 8.43 8.50 2krsA9 GLY 3 HA2 -0.07 0.04 0.80 -0.51 4.01 4.27 2krsA9 GLY 3 HA3 -0.06 0.00 0.25 -0.51 4.01 3.69 2krsA9 VAL 4 H -0.06 0.46 0.30 -0.55 8.24 8.40 2krsA9 VAL 4 HA -0.01 0.32 1.01 -0.75 4.13 4.69 2krsA9 VAL 4 HB -0.03 -0.01 0.10 -0.04 2.12 2.14 2krsA9 VAL 4 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2krsA9 VAL 4 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.73 2krsA9 VAL 5 H -0.01 0.54 0.23 -0.55 8.24 8.45 2krsA9 VAL 5 HA 0.00 0.15 0.78 -0.75 4.13 4.31 2krsA9 VAL 5 HB -0.01 -0.07 0.17 -0.04 2.12 2.17 2krsA9 VAL 5 HG13 0.02 0.02 -0.13 -0.04 0.97 0.83 2krsA9 VAL 5 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.83 2krsA9 LYS 6 H 0.02 0.42 0.16 -0.55 8.42 8.47 2krsA9 LYS 6 HA 0.00 0.03 0.95 -0.75 4.32 4.55 2krsA9 LYS 6 HB2 -0.02 0.05 0.10 -0.04 1.87 1.96 2krsA9 LYS 6 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.72 2krsA9 LYS 6 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.32 2krsA9 LYS 6 HG3 -0.02 0.02 -0.47 -0.04 1.46 0.96 2krsA9 LYS 6 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 2krsA9 LYS 6 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.54 2krsA9 LYS 6 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2krsA9 LYS 6 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.85 2krsA9 VAL 7 H 0.02 0.21 0.12 -0.55 8.24 8.04 2krsA9 VAL 7 HA 0.07 0.08 0.61 -0.75 4.13 4.14 2krsA9 VAL 7 HB 0.22 0.10 -0.16 -0.04 2.12 2.24 2krsA9 VAL 7 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.71 2krsA9 VAL 7 HG23 0.13 -0.04 -0.03 -0.04 0.95 0.97 2krsA9 ASN 8 H 0.06 0.12 0.13 -0.55 8.53 8.30 2krsA9 ASN 8 HA 0.02 0.09 0.49 -0.75 4.76 4.60 2krsA9 ASN 8 HB2 0.03 -0.06 0.17 -0.04 2.88 2.98 2krsA9 ASN 8 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 2krsA9 ASN 8 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2krsA9 ASN 8 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2krsA9 SER 9 H 0.04 -0.00 0.00 -0.55 8.46 7.96 2krsA9 SER 9 HA 0.01 0.15 0.72 -0.75 4.49 4.61 2krsA9 SER 9 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2krsA9 SER 9 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 2krsA9 ALA 10 H -0.01 0.07 0.13 -0.55 8.40 8.04 2krsA9 ALA 10 HA -0.02 0.10 0.48 -0.75 4.34 4.14 2krsA9 ALA 10 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 2krsA9 LEU 11 H -0.04 0.49 0.21 -0.55 8.37 8.47 2krsA9 LEU 11 HA -0.10 0.11 0.88 -0.75 4.35 4.49 2krsA9 LEU 11 HB2 -0.07 0.04 -0.07 -0.04 1.64 1.50 2krsA9 LEU 11 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 2krsA9 LEU 11 HG -0.05 0.25 -0.17 -0.04 1.64 1.62 2krsA9 LEU 11 HD13 -0.33 -0.05 0.05 -0.04 0.93 0.57 2krsA9 LEU 11 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 2krsA9 ASN 12 H -0.06 0.12 0.15 -0.55 8.53 8.20 2krsA9 ASN 12 HA -0.02 0.09 0.70 -0.75 4.76 4.77 2krsA9 ASN 12 HB2 -0.00 -0.05 0.11 -0.04 2.88 2.90 2krsA9 ASN 12 HB3 0.01 0.10 0.07 -0.04 2.79 2.93 2krsA9 ASN 12 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.98 2krsA9 ASN 12 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2krsA9 MET 13 H 0.00 0.46 0.21 -0.55 8.47 8.60 2krsA9 MET 13 HA 0.06 0.23 0.76 -0.75 4.52 4.82 2krsA9 MET 13 HB2 -0.02 0.02 -0.21 -0.04 2.15 1.89 2krsA9 MET 13 HB3 0.01 -0.11 -0.10 -0.04 2.03 1.79 2krsA9 MET 13 HG2 0.06 0.08 -0.15 -0.04 2.63 2.58 2krsA9 MET 13 HG3 0.05 0.05 0.02 -0.04 2.56 2.64 2krsA9 MET 13 HE3 0.06 0.02 -0.31 -0.04 2.10 1.83 2krsA9 ARG 14 H 0.13 0.39 0.33 -0.55 8.46 8.76 2krsA9 ARG 14 HA 0.06 0.31 0.99 -0.75 4.34 4.95 2krsA9 ARG 14 HB2 0.10 0.03 0.07 -0.04 1.90 2.06 2krsA9 ARG 14 HB3 -0.02 -0.02 0.14 -0.04 1.80 1.86 2krsA9 ARG 14 HG2 0.07 0.18 -0.11 -0.04 1.67 1.77 2krsA9 ARG 14 HG3 0.13 -0.03 -0.39 -0.04 1.67 1.33 2krsA9 ARG 14 HD2 0.25 -0.05 -0.15 -0.04 3.22 3.24 2krsA9 ARG 14 HD3 -0.02 0.12 -0.35 -0.04 3.22 2.93 2krsA9 SER 15 H 0.02 0.31 0.14 -0.55 8.46 8.38 2krsA9 SER 15 HA 0.08 0.20 0.65 -0.75 4.49 4.66 2krsA9 SER 15 HB2 -0.03 0.01 0.12 -0.04 3.95 4.00 2krsA9 SER 15 HB3 0.02 0.02 0.08 -0.04 3.93 4.02 2krsA9 GLY 16 H -0.29 0.09 -0.13 -0.55 8.43 7.55 2krsA9 GLY 16 HA2 -1.13 0.15 0.35 -0.51 4.01 2.87 2krsA9 GLY 16 HA3 -1.10 0.06 0.20 -0.51 4.01 2.66 2krsA9 PRO 17 HA -2.35 0.06 0.43 -0.51 4.44 2.06 2krsA9 PRO 17 HB2 -0.78 0.03 0.18 -0.04 2.28 1.67 2krsA9 PRO 17 HB3 -0.99 0.06 0.06 -0.04 2.02 1.11 2krsA9 PRO 17 HG2 -0.37 0.03 0.08 -0.04 2.03 1.73 2krsA9 PRO 17 HG3 -0.43 0.06 0.00 -0.04 2.03 1.61 2krsA9 PRO 17 HD2 -0.68 0.12 0.05 -0.04 3.68 3.13 2krsA9 PRO 17 HD3 -0.92 0.16 0.11 -0.04 3.65 2.96 2krsA9 GLY 18 H -0.96 0.43 0.05 -0.55 8.43 7.41 2krsA9 GLY 18 HA2 -0.18 0.01 0.37 -0.51 4.01 3.71 2krsA9 GLY 18 HA3 -0.05 0.13 0.38 -0.51 4.01 3.97 2krsA9 SER 19 H 0.03 0.22 0.13 -0.55 8.46 8.29 2krsA9 SER 19 HA 0.05 0.17 0.46 -0.75 4.49 4.42 2krsA9 SER 19 HB2 0.05 0.05 0.11 -0.04 3.95 4.12 2krsA9 SER 19 HB3 0.12 0.01 0.11 -0.04 3.93 4.12 2krsA9 ASN 20 H -0.08 0.02 -0.43 -0.55 8.53 7.50 2krsA9 ASN 20 HA -0.08 0.15 0.49 -0.75 4.76 4.56 2krsA9 ASN 20 HB2 -0.18 0.06 0.09 -0.04 2.88 2.80 2krsA9 ASN 20 HB3 -0.12 -0.03 0.04 -0.04 2.79 2.64 2krsA9 ASN 20 HD21 -0.23 0.01 -0.04 -0.04 7.03 6.73 2krsA9 ASN 20 HD22 -0.40 0.04 -0.09 -0.04 7.74 7.24 2krsA9 TYR 21 H 0.01 0.28 -0.60 -0.55 8.29 7.44 2krsA9 TYR 21 HA -0.06 0.12 0.51 -0.75 4.56 4.38 2krsA9 TYR 21 HB2 -0.13 0.24 0.09 -0.04 3.06 3.22 2krsA9 TYR 21 HB3 -0.08 -0.09 0.10 -0.04 2.98 2.87 2krsA9 TYR 21 HD2 -0.17 0.05 -0.14 -0.04 7.15 6.85 2krsA9 TYR 21 HE2 -0.17 0.06 -0.20 -0.04 6.85 6.50 2krsA9 GLY 22 H 0.02 0.12 -0.53 -0.55 8.43 7.49 2krsA9 GLY 22 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 2krsA9 GLY 22 HA3 0.03 0.12 0.38 -0.51 4.01 4.03 2krsA9 VAL 23 H 0.02 0.12 0.17 -0.55 8.24 8.01 2krsA9 VAL 23 HA 0.04 0.38 1.02 -0.75 4.13 4.81 2krsA9 VAL 23 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 2krsA9 VAL 23 HG13 0.01 -0.01 0.07 -0.04 0.97 1.00 2krsA9 VAL 23 HG23 0.01 -0.02 0.11 -0.04 0.95 1.01 2krsA9 ILE 24 H 0.04 0.38 0.20 -0.55 8.25 8.31 2krsA9 ILE 24 HA 0.03 0.18 0.81 -0.75 4.18 4.44 2krsA9 ILE 24 HB 0.04 -0.01 -0.12 -0.04 1.89 1.76 2krsA9 ILE 24 HG12 0.04 0.02 -0.06 -0.04 1.49 1.45 2krsA9 ILE 24 HG13 0.04 0.05 -0.33 -0.04 1.21 0.94 2krsA9 ILE 24 HG23 0.04 0.00 0.05 -0.04 0.93 0.97 2krsA9 ILE 24 HD13 0.05 0.05 -0.20 -0.04 0.88 0.74 2krsA9 GLY 25 H 0.02 0.15 0.15 -0.55 8.43 8.20 2krsA9 GLY 25 HA2 0.02 0.12 0.37 -0.51 4.01 4.00 2krsA9 GLY 25 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2krsA9 THR 26 H -0.04 0.25 0.17 -0.55 8.28 8.12 2krsA9 THR 26 HA -0.04 0.11 0.92 -0.75 4.39 4.63 2krsA9 THR 26 HB -0.04 0.04 -0.05 -0.04 4.32 4.23 2krsA9 THR 26 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 2krsA9 LEU 27 H -0.07 0.63 0.26 -0.55 8.37 8.63 2krsA9 LEU 27 HA -0.24 0.13 0.89 -0.75 4.35 4.37 2krsA9 LEU 27 HB2 -0.07 0.04 0.04 -0.04 1.64 1.60 2krsA9 LEU 27 HB3 -0.13 0.02 0.00 -0.04 1.64 1.50 2krsA9 LEU 27 HG -0.11 -0.09 -0.43 -0.04 1.64 0.97 2krsA9 LEU 27 HD13 -0.04 0.00 -0.24 -0.04 0.93 0.61 2krsA9 LEU 27 HD23 -0.35 0.06 -0.19 -0.04 0.89 0.37 2krsA9 ARG 28 H -0.13 0.15 0.13 -0.55 8.46 8.07 2krsA9 ARG 28 HA -0.04 0.11 0.82 -0.75 4.34 4.48 2krsA9 ARG 28 HB2 -0.04 0.01 0.04 -0.04 1.90 1.88 2krsA9 ARG 28 HB3 -0.02 0.06 0.08 -0.04 1.80 1.88 2krsA9 ARG 28 HG2 -0.02 0.00 -0.05 -0.04 1.67 1.56 2krsA9 ARG 28 HG3 -0.05 -0.05 -0.22 -0.04 1.67 1.30 2krsA9 ARG 28 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 2krsA9 ARG 28 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2krsA9 ASN 29 H -0.01 0.10 0.08 -0.55 8.53 8.16 2krsA9 ASN 29 HA -0.00 0.02 0.42 -0.75 4.76 4.44 2krsA9 ASN 29 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2krsA9 ASN 29 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 2krsA9 ASN 29 HD21 0.01 -0.15 0.11 -0.04 7.03 6.96 2krsA9 ASN 29 HD22 0.01 0.51 0.09 -0.04 7.74 8.30 2krsA9 ASN 30 H -0.00 0.31 0.33 -0.55 8.53 8.62 2krsA9 ASN 30 HA -0.00 0.06 0.37 -0.75 4.76 4.43 2krsA9 ASN 30 HB2 0.00 0.17 -0.13 -0.04 2.88 2.88 2krsA9 ASN 30 HB3 0.00 -0.03 0.22 -0.04 2.79 2.94 2krsA9 ASN 30 HD21 0.00 0.02 -0.04 -0.04 7.03 6.96 2krsA9 ASN 30 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 2krsA9 ASP 31 H -0.01 0.15 -0.10 -0.55 8.40 7.90 2krsA9 ASP 31 HA 0.01 0.08 0.59 -0.75 4.63 4.56 2krsA9 ASP 31 HB2 -0.04 0.01 0.13 -0.04 2.71 2.77 2krsA9 ASP 31 HB3 -0.05 -0.02 -0.07 -0.04 2.70 2.53 2krsA9 LYS 32 H 0.05 0.15 0.20 -0.55 8.42 8.27 2krsA9 LYS 32 HA 0.02 0.24 0.95 -0.75 4.32 4.78 2krsA9 LYS 32 HB2 0.04 -0.05 0.19 -0.04 1.87 2.02 2krsA9 LYS 32 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 2krsA9 LYS 32 HG2 0.01 0.04 -0.07 -0.04 1.46 1.39 2krsA9 LYS 32 HG3 0.02 0.07 -0.11 -0.04 1.46 1.39 2krsA9 LYS 32 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 2krsA9 LYS 32 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2krsA9 LYS 32 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2krsA9 LYS 32 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 2krsA9 VAL 33 H 0.02 0.64 0.31 -0.55 8.24 8.66 2krsA9 VAL 33 HA 0.08 0.18 0.87 -0.75 4.13 4.50 2krsA9 VAL 33 HB 0.07 -0.06 0.06 -0.04 2.12 2.14 2krsA9 VAL 33 HG13 0.11 0.01 -0.32 -0.04 0.97 0.72 2krsA9 VAL 33 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 2krsA9 GLU 34 H 0.03 0.22 0.28 -0.55 8.60 8.60 2krsA9 GLU 34 HA 0.01 0.20 0.97 -0.75 4.29 4.71 2krsA9 GLU 34 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 2krsA9 GLU 34 HB3 0.01 -0.09 0.15 -0.04 1.99 2.02 2krsA9 GLU 34 HG2 0.00 -0.05 -0.35 -0.04 2.34 1.90 2krsA9 GLU 34 HG3 0.00 0.37 0.12 -0.04 2.34 2.79 2krsA9 ILE 35 H 0.00 0.33 0.10 -0.55 8.25 8.13 2krsA9 ILE 35 HA 0.01 0.32 0.81 -0.75 4.18 4.57 2krsA9 ILE 35 HB 0.01 -0.00 0.03 -0.04 1.89 1.88 2krsA9 ILE 35 HG12 0.02 0.22 -0.12 -0.04 1.49 1.57 2krsA9 ILE 35 HG13 -0.01 -0.14 -0.20 -0.04 1.21 0.82 2krsA9 ILE 35 HG23 0.11 0.02 -0.18 -0.04 0.93 0.83 2krsA9 ILE 35 HD13 -0.12 -0.02 -0.14 -0.04 0.88 0.56 2krsA9 ILE 36 H -0.00 0.18 -0.03 -0.55 8.25 7.85 2krsA9 ILE 36 HA 0.02 0.11 0.40 -0.75 4.18 3.95 2krsA9 ILE 36 HB -0.00 -0.04 0.06 -0.04 1.89 1.86 2krsA9 ILE 36 HG12 0.00 0.02 -0.05 -0.04 1.49 1.43 2krsA9 ILE 36 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.06 2krsA9 ILE 36 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 2krsA9 ILE 36 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 2krsA9 LYS 37 H 0.06 0.14 0.01 -0.55 8.42 8.07 2krsA9 LYS 37 HA 0.08 0.14 0.35 -0.75 4.32 4.14 2krsA9 LYS 37 HB2 0.06 -0.02 0.08 -0.04 1.87 1.95 2krsA9 LYS 37 HB3 0.05 0.24 -0.12 -0.04 1.79 1.91 2krsA9 LYS 37 HG2 0.06 -0.11 -0.23 -0.04 1.46 1.14 2krsA9 LYS 37 HG3 0.10 -0.02 -0.40 -0.04 1.46 1.10 2krsA9 LYS 37 HD2 0.05 0.02 -0.12 -0.04 1.69 1.61 2krsA9 LYS 37 HD3 0.04 0.04 -0.13 -0.04 1.68 1.59 2krsA9 LYS 37 HE2 0.07 -0.01 -0.10 -0.04 2.99 2.90 2krsA9 LYS 37 HE3 0.09 -0.02 -0.13 -0.04 2.99 2.89 2krsA9 GLU 38 H 0.09 0.21 0.12 -0.55 8.60 8.48 2krsA9 GLU 38 HA 0.09 0.22 1.02 -0.75 4.29 4.87 2krsA9 GLU 38 HB2 0.21 0.01 -0.07 -0.04 2.09 2.20 2krsA9 GLU 38 HB3 0.05 -0.02 0.09 -0.04 1.99 2.06 2krsA9 GLU 38 HG2 -0.17 -0.19 -0.42 -0.04 2.34 1.52 2krsA9 GLU 38 HG3 -0.71 0.15 -0.50 -0.04 2.34 1.24 2krsA9 VAL 39 H 0.12 0.71 0.23 -0.55 8.24 8.75 2krsA9 VAL 39 HA 0.04 0.13 0.93 -0.75 4.13 4.47 2krsA9 VAL 39 HB 0.08 0.02 0.03 -0.04 2.12 2.21 2krsA9 VAL 39 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2krsA9 VAL 39 HG23 0.08 0.02 -0.22 -0.04 0.95 0.78 2krsA9 ASP 40 H 0.02 0.22 0.14 -0.55 8.40 8.23 2krsA9 ASP 40 HA 0.04 0.06 0.34 -0.75 4.63 4.32 2krsA9 ASP 40 HB2 0.02 0.13 -0.19 -0.04 2.71 2.63 2krsA9 ASP 40 HB3 0.09 0.02 0.25 -0.04 2.70 3.03 2krsA9 GLY 41 H -0.00 0.07 -0.52 -0.55 8.43 7.43 2krsA9 GLY 41 HA2 -0.14 0.01 0.22 -0.51 4.01 3.59 2krsA9 GLY 41 HA3 -0.05 0.13 0.56 -0.51 4.01 4.14 2krsA9 TRP 42 H 0.29 0.47 -0.58 -0.55 7.97 7.59 2krsA9 TRP 42 HA -0.10 0.07 0.63 -0.75 4.62 4.47 2krsA9 TRP 42 HB2 -0.07 0.17 0.06 -0.04 3.23 3.35 2krsA9 TRP 42 HB3 0.10 -0.01 -0.11 -0.04 3.23 3.17 2krsA9 TRP 42 HD1 -0.06 0.28 -0.07 -0.04 7.22 7.33 2krsA9 TRP 42 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 2krsA9 TRP 42 HE3 0.11 0.05 -0.35 -0.04 7.59 7.36 2krsA9 TRP 42 HZ2 0.03 0.00 -0.09 -0.04 7.44 7.34 2krsA9 TRP 42 HZ3 0.07 0.04 -0.25 -0.04 7.13 6.95 2krsA9 TRP 42 HH2 0.04 -0.01 -0.10 -0.04 7.19 7.08 2krsA9 TYR 43 H 0.22 0.35 0.19 -0.55 8.29 8.51 2krsA9 TYR 43 HA 0.15 0.09 0.85 -0.75 4.56 4.90 2krsA9 TYR 43 HB2 0.06 0.00 0.04 -0.04 3.06 3.12 2krsA9 TYR 43 HB3 0.05 0.08 -0.09 -0.04 2.98 2.97 2krsA9 TYR 43 HD2 0.00 0.01 -0.12 -0.04 7.15 7.00 2krsA9 TYR 43 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.74 2krsA9 GLU 44 H 0.19 0.50 0.34 -0.55 8.60 9.08 2krsA9 GLU 44 HA -0.63 0.24 0.71 -0.75 4.29 3.85 2krsA9 GLU 44 HB2 -0.01 0.01 0.13 -0.04 2.09 2.17 2krsA9 GLU 44 HB3 -0.04 -0.26 0.19 -0.04 1.99 1.83 2krsA9 GLU 44 HG2 -0.27 0.01 0.05 -0.04 2.34 2.09 2krsA9 GLU 44 HG3 -0.99 0.19 0.15 -0.04 2.34 1.65 2krsA9 ILE 45 H -0.32 0.55 0.31 -0.55 8.25 8.24 2krsA9 ILE 45 HA -0.02 0.33 0.76 -0.75 4.18 4.50 2krsA9 ILE 45 HB 0.02 -0.02 -0.15 -0.04 1.89 1.69 2krsA9 ILE 45 HG12 -0.06 0.05 -0.48 -0.04 1.49 0.96 2krsA9 ILE 45 HG13 -0.03 -0.05 -0.29 -0.04 1.21 0.80 2krsA9 ILE 45 HG23 0.03 0.03 -0.47 -0.04 0.93 0.47 2krsA9 ILE 45 HD13 0.02 -0.00 -0.31 -0.04 0.88 0.54 2krsA9 ARG 46 H 0.02 0.26 0.24 -0.55 8.46 8.43 2krsA9 ARG 46 HA 0.02 0.41 1.09 -0.75 4.34 5.09 2krsA9 ARG 46 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.83 2krsA9 ARG 46 HB3 0.01 -0.07 0.20 -0.04 1.80 1.90 2krsA9 ARG 46 HG2 -0.01 -0.14 -0.22 -0.04 1.67 1.26 2krsA9 ARG 46 HG3 -0.01 0.10 -0.12 -0.04 1.67 1.60 2krsA9 ARG 46 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.14 2krsA9 ARG 46 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 2krsA9 PHE 47 H 0.11 0.85 0.26 -0.55 8.34 9.00 2krsA9 PHE 47 HA -0.01 0.11 0.86 -0.75 4.62 4.83 2krsA9 PHE 47 HB2 -0.01 0.02 -0.23 -0.04 3.15 2.90 2krsA9 PHE 47 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.01 2krsA9 PHE 47 HD2 -0.00 0.05 -0.06 -0.04 7.28 7.23 2krsA9 PHE 47 HE2 0.00 0.01 0.01 -0.04 7.38 7.37 2krsA9 PHE 47 HZ 0.00 -0.00 0.02 -0.04 7.32 7.30 2krsA9 ASN 48 H -0.64 0.21 0.15 -0.55 8.53 7.70 2krsA9 ASN 48 HA -0.33 0.05 0.34 -0.75 4.76 4.07 2krsA9 ASN 48 HB2 -0.66 -0.02 -0.05 -0.04 2.88 2.10 2krsA9 ASN 48 HB3 -0.09 0.18 0.06 -0.04 2.79 2.90 2krsA9 ASN 48 HD21 -0.04 -0.01 0.07 -0.04 7.03 7.01 2krsA9 ASN 48 HD22 -0.04 0.04 0.22 -0.04 7.74 7.91 2krsA9 GLY 49 H -0.11 0.03 -0.30 -0.55 8.43 7.50 2krsA9 GLY 49 HA2 -0.04 -0.01 0.22 -0.51 4.01 3.67 2krsA9 GLY 49 HA3 -0.04 0.10 0.44 -0.51 4.01 4.00 2krsA9 LYS 50 H -0.00 0.25 -0.53 -0.55 8.42 7.58 2krsA9 LYS 50 HA 0.02 0.15 0.88 -0.75 4.32 4.61 2krsA9 LYS 50 HB2 0.05 0.06 -0.05 -0.04 1.87 1.89 2krsA9 LYS 50 HB3 0.10 -0.02 -0.00 -0.04 1.79 1.83 2krsA9 LYS 50 HG2 0.04 0.07 -0.06 -0.04 1.46 1.47 2krsA9 LYS 50 HG3 0.03 -0.00 0.08 -0.04 1.46 1.53 2krsA9 LYS 50 HD2 0.08 -0.05 -0.12 -0.04 1.69 1.55 2krsA9 LYS 50 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 2krsA9 LYS 50 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 2krsA9 LYS 50 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 2krsA9 VAL 51 H 0.01 0.19 0.18 -0.55 8.24 8.07 2krsA9 VAL 51 HA -0.04 0.30 1.08 -0.75 4.13 4.71 2krsA9 VAL 51 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 2krsA9 VAL 51 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 2krsA9 VAL 51 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 2krsA9 GLY 52 H -0.15 0.51 0.34 -0.55 8.43 8.58 2krsA9 GLY 52 HA2 0.08 0.21 0.77 -0.51 4.01 4.56 2krsA9 GLY 52 HA3 0.02 -0.08 0.30 -0.51 4.01 3.74 2krsA9 TYR 53 H 0.19 0.38 0.33 -0.55 8.29 8.63 2krsA9 TYR 53 HA 0.16 0.28 0.76 -0.75 4.56 5.00 2krsA9 TYR 53 HB2 0.03 0.01 -0.28 -0.04 3.06 2.77 2krsA9 TYR 53 HB3 0.36 -0.04 -0.18 -0.04 2.98 3.07 2krsA9 TYR 53 HD2 0.04 -0.03 -0.71 -0.04 7.15 6.41 2krsA9 TYR 53 HE2 -0.03 0.07 -0.14 -0.04 6.85 6.70 2krsA9 ALA 54 H 0.42 0.51 0.20 -0.55 8.40 8.98 2krsA9 ALA 54 HA 0.30 0.13 0.75 -0.75 4.34 4.76 2krsA9 ALA 54 HB3 0.12 0.04 -0.13 -0.04 1.41 1.39 2krsA9 SER 55 H 0.03 0.15 0.09 -0.55 8.46 8.19 2krsA9 SER 55 HA -0.93 0.10 0.49 -0.75 4.49 3.39 2krsA9 SER 55 HB2 0.05 0.02 0.12 -0.04 3.95 4.10 2krsA9 SER 55 HB3 -0.12 -0.10 0.07 -0.04 3.93 3.74 2krsA9 LYS 56 H -0.37 0.17 0.21 -0.55 8.42 7.87 2krsA9 LYS 56 HA 0.20 0.15 0.46 -0.75 4.32 4.38 2krsA9 LYS 56 HB2 0.13 0.06 0.08 -0.04 1.87 2.10 2krsA9 LYS 56 HB3 -0.04 0.18 0.18 -0.04 1.79 2.07 2krsA9 LYS 56 HG2 -0.22 -0.13 0.17 -0.04 1.46 1.23 2krsA9 LYS 56 HG3 -0.08 0.04 -0.07 -0.04 1.46 1.31 2krsA9 LYS 56 HD2 -0.04 0.03 0.01 -0.04 1.69 1.65 2krsA9 LYS 56 HD3 -0.15 0.08 0.06 -0.04 1.68 1.63 2krsA9 LYS 56 HE2 -0.12 -0.04 0.03 -0.04 2.99 2.82 2krsA9 LYS 56 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 2krsA9 SER 57 H -0.09 -0.01 -0.10 -0.55 8.46 7.72 2krsA9 SER 57 HA -0.13 0.13 0.42 -0.75 4.49 4.15 2krsA9 SER 57 HB2 -0.13 -0.07 0.04 -0.04 3.95 3.75 2krsA9 SER 57 HB3 -0.33 0.06 0.02 -0.04 3.93 3.64 2krsA9 TYR 58 H 0.16 0.00 -0.36 -0.55 8.29 7.54 2krsA9 TYR 58 HA -0.03 0.23 0.65 -0.75 4.56 4.65 2krsA9 TYR 58 HB2 -0.03 -0.03 0.00 -0.04 3.06 2.96 2krsA9 TYR 58 HB3 -0.02 0.00 0.08 -0.04 2.98 3.00 2krsA9 TYR 58 HD2 -0.04 -0.04 -0.00 -0.04 7.15 7.02 2krsA9 TYR 58 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 2krsA9 ILE 59 H 0.01 0.24 -0.72 -0.55 8.25 7.23 2krsA9 ILE 59 HA -0.01 0.07 0.89 -0.75 4.18 4.38 2krsA9 ILE 59 HB 0.05 -0.01 0.05 -0.04 1.89 1.93 2krsA9 ILE 59 HG12 0.08 -0.12 -0.55 -0.04 1.49 0.86 2krsA9 ILE 59 HG13 0.11 -0.07 -0.39 -0.04 1.21 0.83 2krsA9 ILE 59 HG23 -0.15 -0.02 -0.26 -0.04 0.93 0.46 2krsA9 ILE 59 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.67 2krsA9 THR 60 H -0.06 0.45 0.22 -0.55 8.28 8.34 2krsA9 THR 60 HA -0.10 0.15 0.93 -0.75 4.39 4.62 2krsA9 THR 60 HB -0.05 0.03 0.10 -0.04 4.32 4.36 2krsA9 THR 60 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.97 2krsA9 ILE 61 H -0.14 0.19 0.12 -0.55 8.25 7.87 2krsA9 ILE 61 HA -0.12 0.07 0.76 -0.75 4.18 4.13 2krsA9 ILE 61 HB -0.13 -0.03 0.10 -0.04 1.89 1.79 2krsA9 ILE 61 HG12 -0.30 0.01 -0.10 -0.04 1.49 1.06 2krsA9 ILE 61 HG13 -0.41 -0.03 -0.14 -0.04 1.21 0.58 2krsA9 ILE 61 HG23 -0.08 0.02 -0.17 -0.04 0.93 0.66 2krsA9 ILE 61 HD13 -0.37 0.01 -0.06 -0.04 0.88 0.42 2krsA9 VAL 62 H -0.06 0.25 0.24 -0.55 8.24 8.12 2krsA9 VAL 62 HA -0.05 0.02 0.59 -0.75 4.13 3.94 2krsA9 VAL 62 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 2krsA9 VAL 62 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 2krsA9 VAL 62 HG23 -0.03 0.03 0.10 -0.04 0.95 1.01 2krsA9 ASN 63 H -0.04 0.11 0.21 -0.55 8.53 8.27 2krsA9 ASN 63 HA -0.02 -0.07 0.38 -0.75 4.76 4.30 2krsA9 ASN 63 HB2 -0.02 0.27 0.10 -0.04 2.88 3.19 2krsA9 ASN 63 HB3 -0.01 0.01 0.19 -0.04 2.79 2.93 2krsA9 ASN 63 HD21 -0.01 -0.05 0.10 -0.04 7.03 7.02 2krsA9 ASN 63 HD22 -0.01 0.04 0.01 -0.04 7.74 7.75 2krsA9 GLU 64 H -0.04 0.07 -0.17 -0.55 8.60 7.91 2krsA9 GLU 64 HA -0.02 0.20 0.51 -0.75 4.29 4.23 2krsA9 GLU 64 HB2 -0.05 0.14 -0.09 -0.04 2.09 2.05 2krsA9 GLU 64 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.84 2krsA9 GLU 64 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 2krsA9 GLU 64 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2krsA9 GLY 65 H -0.03 -0.33 -0.08 -0.55 8.43 7.44 2krsA9 GLY 65 HA2 -0.01 0.10 0.19 -0.51 4.01 3.77 2krsA9 GLY 65 HA3 -0.02 0.13 0.41 -0.51 4.01 4.03 2krsA9 SER 66 H -0.04 -0.24 0.08 -0.55 8.46 7.71 2krsA9 SER 66 HA -0.07 -0.04 0.40 -0.75 4.49 4.03 2krsA9 SER 66 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 2krsA9 SER 66 HB3 -0.02 0.09 -0.35 -0.04 3.93 3.61 2krsA9 LEU 67 H -0.10 -0.05 0.04 -0.55 8.37 7.72 2krsA9 LEU 67 HA -0.07 0.11 0.44 -0.75 4.35 4.08 2krsA9 LEU 67 HB2 -0.12 -0.01 0.04 -0.04 1.64 1.51 2krsA9 LEU 67 HB3 -0.06 0.06 0.05 -0.04 1.64 1.65 2krsA9 LEU 67 HG -0.06 -0.19 -0.01 -0.04 1.64 1.33 2krsA9 LEU 67 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 2krsA9 LEU 67 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 2krsA9 GLU 68 H -0.07 0.06 0.15 -0.55 8.60 8.19 2krsA9 GLU 68 HA -0.11 -0.00 0.38 -0.75 4.29 3.81 2krsA9 GLU 68 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.15 2krsA9 GLU 68 HB3 -0.08 0.01 0.06 -0.04 1.99 1.94 2krsA9 GLU 68 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.26 2krsA9 GLU 68 HG3 -0.05 0.28 -0.06 -0.04 2.34 2.48 2krsA9 HIS 69 H 0.01 0.04 0.18 -0.55 8.41 8.10 2krsA9 HIS 69 HA -0.13 0.04 0.57 -0.75 4.63 4.36 2krsA9 HIS 69 HB2 0.04 -0.02 0.13 -0.04 3.26 3.37 2krsA9 HIS 69 HB3 0.14 -0.02 0.03 -0.04 3.20 3.30 2krsA9 HIS 69 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.95 2krsA9 HIS 69 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.66 2krsA9 HIS 70 H -0.33 0.05 0.15 -0.55 8.41 7.74 2krsA9 HIS 70 HA -0.20 0.00 0.33 -0.75 4.63 4.01 2krsA9 HIS 70 HB2 -0.02 0.11 -0.30 -0.04 3.26 3.00 2krsA9 HIS 70 HB3 -0.22 -0.06 0.14 -0.04 3.20 3.02 2krsA9 HIS 70 HD2 -0.02 0.01 0.05 -0.04 6.97 6.96 2krsA9 HIS 70 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 2krsA9 HIS 71 H -0.18 0.16 0.17 -0.55 8.41 8.01 2krsA9 HIS 71 HA -0.14 0.18 0.76 -0.75 4.63 4.67 2krsA9 HIS 71 HB2 -0.11 -0.05 0.01 -0.04 3.26 3.07 2krsA9 HIS 71 HB3 -0.17 0.01 -0.03 -0.04 3.20 2.96 2krsA9 HIS 71 HD2 -0.07 -0.07 -0.17 -0.04 6.97 6.61 2krsA9 HIS 71 HE1 -0.06 -0.05 -0.06 -0.04 7.75 7.54 2krsA9 HIS 72 H -0.08 0.27 0.15 -0.55 8.41 8.21 2krsA9 HIS 72 HA 0.01 0.12 0.78 -0.75 4.63 4.80 2krsA9 HIS 72 HB2 -0.10 -0.00 -0.03 -0.04 3.26 3.09 2krsA9 HIS 72 HB3 -0.07 0.04 -0.01 -0.04 3.20 3.12 2krsA9 HIS 72 HD2 -0.03 0.06 -0.23 -0.04 6.97 6.72 2krsA9 HIS 72 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.63 2krsA9 HIS 73 H 0.18 0.19 0.15 -0.55 8.41 8.38 2krsA9 HIS 73 HA 0.01 0.16 0.89 -0.75 4.63 4.93 2krsA9 HIS 73 HB2 0.03 0.00 0.10 -0.04 3.26 3.36 2krsA9 HIS 73 HB3 0.05 0.04 -0.00 -0.04 3.20 3.24 2krsA9 HIS 73 HD2 0.04 0.01 -0.01 -0.04 6.97 6.97 2krsA9 HIS 73 HE1 -0.02 0.01 -0.11 -0.04 7.75 7.59 2krsA9 HIS 74 H 0.16 0.17 0.06 -0.55 8.41 8.26 2krsA9 HIS 74 HA 0.05 0.12 0.20 -0.75 4.63 4.25 2krsA9 HIS 74 HB2 0.05 0.00 0.09 -0.04 3.26 3.37 2krsA9 HIS 74 HB3 0.03 0.03 0.07 -0.04 3.20 3.29 2krsA9 HIS 74 HD2 0.02 0.01 -0.00 -0.04 6.97 6.95 2krsA9 HIS 74 HE1 0.01 0.02 0.02 -0.04 7.75 7.76