============================================================================= 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 -2.267 -10.138 9.350 -99.200 -91.000 TRP 42 1.040 5.122 -3.933 6.362 -99.200 -91.000 TRP6 42 1.020 3.854 -5.423 4.980 -99.200 -91.000 TYR 43 0.840 5.849 4.268 4.189 -99.200 -91.000 PHE 47 1.000 -7.153 2.474 -5.421 -99.200 -91.000 TYR 53 0.840 -2.095 -1.431 7.615 -99.200 -91.000 TYR 58 0.840 6.814 -4.204 -4.613 -99.200 -91.000 HIS 69 0.900 10.910 26.763 -5.825 -99.200 -91.000 HIS 70 0.900 8.136 26.972 1.733 -99.200 -91.000 HIS 71 0.900 5.507 26.163 -7.870 -99.200 -91.000 HIS 72 0.900 4.326 31.939 -3.918 -99.200 -91.000 HIS 73 0.900 0.662 27.874 -9.139 -99.200 -91.000 HIS 74 0.900 -1.492 31.392 -3.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA3 MET 1 HA 0.00 -0.06 0.22 -0.75 4.52 3.93 2krsA3 MET 1 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 2krsA3 MET 1 HB3 0.01 0.04 0.07 -0.04 2.03 2.11 2krsA3 MET 1 HG2 -0.02 -0.09 -0.28 -0.04 2.63 2.20 2krsA3 MET 1 HG3 -0.01 0.02 -0.02 -0.04 2.56 2.51 2krsA3 MET 1 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.93 2krsA3 GLN 2 H -0.01 0.18 0.08 -0.55 8.47 8.17 2krsA3 GLN 2 HA -0.01 0.14 0.96 -0.75 4.36 4.69 2krsA3 GLN 2 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.15 2krsA3 GLN 2 HB3 -0.00 0.03 -0.07 -0.04 2.02 1.94 2krsA3 GLN 2 HG2 0.01 -0.04 -0.13 -0.04 2.40 2.20 2krsA3 GLN 2 HG3 0.01 0.11 -0.21 -0.04 2.39 2.25 2krsA3 GLN 2 HE21 0.01 0.05 -0.04 -0.04 6.97 6.95 2krsA3 GLN 2 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 2krsA3 GLY 3 H -0.04 0.34 0.25 -0.55 8.43 8.43 2krsA3 GLY 3 HA2 -0.07 0.06 0.75 -0.51 4.01 4.23 2krsA3 GLY 3 HA3 -0.11 -0.01 0.29 -0.51 4.01 3.68 2krsA3 VAL 4 H -0.07 0.43 0.25 -0.55 8.24 8.30 2krsA3 VAL 4 HA -0.04 0.20 0.85 -0.75 4.13 4.38 2krsA3 VAL 4 HB -0.04 0.00 0.07 -0.04 2.12 2.11 2krsA3 VAL 4 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 2krsA3 VAL 4 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.65 2krsA3 VAL 5 H -0.06 0.64 0.14 -0.55 8.24 8.41 2krsA3 VAL 5 HA -0.03 0.28 0.83 -0.75 4.13 4.46 2krsA3 VAL 5 HB -0.09 0.02 0.15 -0.04 2.12 2.16 2krsA3 VAL 5 HG13 -0.05 -0.01 -0.28 -0.04 0.97 0.59 2krsA3 VAL 5 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 2krsA3 LYS 6 H 0.03 0.75 0.21 -0.55 8.42 8.85 2krsA3 LYS 6 HA 0.00 -0.04 0.94 -0.75 4.32 4.47 2krsA3 LYS 6 HB2 0.01 0.06 0.06 -0.04 1.87 1.95 2krsA3 LYS 6 HB3 0.01 0.00 -0.04 -0.04 1.79 1.72 2krsA3 LYS 6 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.27 2krsA3 LYS 6 HG3 -0.02 0.02 -0.47 -0.04 1.46 0.95 2krsA3 LYS 6 HD2 -0.02 0.02 -0.09 -0.04 1.69 1.55 2krsA3 LYS 6 HD3 -0.01 -0.00 -0.07 -0.04 1.68 1.55 2krsA3 LYS 6 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2krsA3 LYS 6 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.83 2krsA3 VAL 7 H 0.01 0.15 0.08 -0.55 8.24 7.93 2krsA3 VAL 7 HA 0.18 0.18 0.83 -0.75 4.13 4.57 2krsA3 VAL 7 HB -0.06 -0.01 -0.18 -0.04 2.12 1.83 2krsA3 VAL 7 HG13 -0.13 -0.04 -0.42 -0.04 0.97 0.34 2krsA3 VAL 7 HG23 -0.21 0.01 -0.39 -0.04 0.95 0.32 2krsA3 ASN 8 H 0.10 0.17 0.08 -0.55 8.53 8.33 2krsA3 ASN 8 HA 0.02 0.11 0.41 -0.75 4.76 4.54 2krsA3 ASN 8 HB2 0.05 0.03 0.10 -0.04 2.88 3.02 2krsA3 ASN 8 HB3 0.04 -0.06 0.11 -0.04 2.79 2.84 2krsA3 ASN 8 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2krsA3 ASN 8 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2krsA3 SER 9 H -0.01 -0.04 -0.18 -0.55 8.46 7.68 2krsA3 SER 9 HA -0.01 0.24 0.86 -0.75 4.49 4.82 2krsA3 SER 9 HB2 -0.02 -0.08 0.14 -0.04 3.95 3.95 2krsA3 SER 9 HB3 -0.02 0.05 0.03 -0.04 3.93 3.95 2krsA3 ALA 10 H -0.06 0.17 0.15 -0.55 8.40 8.12 2krsA3 ALA 10 HA -0.08 0.23 0.73 -0.75 4.34 4.47 2krsA3 ALA 10 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.29 2krsA3 LEU 11 H -0.13 0.57 0.24 -0.55 8.37 8.50 2krsA3 LEU 11 HA -0.22 0.12 0.94 -0.75 4.35 4.43 2krsA3 LEU 11 HB2 -0.55 -0.05 -0.11 -0.04 1.64 0.89 2krsA3 LEU 11 HB3 -0.24 0.01 -0.01 -0.04 1.64 1.35 2krsA3 LEU 11 HG -0.19 0.23 -0.24 -0.04 1.64 1.41 2krsA3 LEU 11 HD13 -0.48 -0.04 0.08 -0.04 0.93 0.45 2krsA3 LEU 11 HD23 -0.33 -0.02 -0.10 -0.04 0.89 0.40 2krsA3 ASN 12 H -0.09 0.13 0.16 -0.55 8.53 8.19 2krsA3 ASN 12 HA -0.02 0.15 0.73 -0.75 4.76 4.87 2krsA3 ASN 12 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 2krsA3 ASN 12 HB3 0.03 0.08 0.02 -0.04 2.79 2.88 2krsA3 ASN 12 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 2krsA3 ASN 12 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2krsA3 MET 13 H 0.02 0.58 0.26 -0.55 8.47 8.79 2krsA3 MET 13 HA 0.06 0.13 0.67 -0.75 4.52 4.63 2krsA3 MET 13 HB2 0.02 -0.01 -0.25 -0.04 2.15 1.87 2krsA3 MET 13 HB3 0.06 -0.11 -0.10 -0.04 2.03 1.84 2krsA3 MET 13 HG2 0.09 0.08 -0.06 -0.04 2.63 2.70 2krsA3 MET 13 HG3 0.05 -0.01 -0.23 -0.04 2.56 2.33 2krsA3 MET 13 HE3 0.08 0.00 -0.29 -0.04 2.10 1.85 2krsA3 ARG 14 H 0.19 0.43 0.30 -0.55 8.46 8.83 2krsA3 ARG 14 HA 0.16 0.28 0.93 -0.75 4.34 4.95 2krsA3 ARG 14 HB2 0.45 0.20 0.18 -0.04 1.90 2.69 2krsA3 ARG 14 HB3 0.17 0.01 0.04 -0.04 1.80 1.97 2krsA3 ARG 14 HG2 0.22 0.00 -0.22 -0.04 1.67 1.63 2krsA3 ARG 14 HG3 0.41 -0.10 -0.10 -0.04 1.67 1.85 2krsA3 ARG 14 HD2 0.17 0.01 0.05 -0.04 3.22 3.41 2krsA3 ARG 14 HD3 0.16 0.32 -0.01 -0.04 3.22 3.65 2krsA3 SER 15 H 0.17 0.31 0.16 -0.55 8.46 8.55 2krsA3 SER 15 HA 0.19 0.14 0.61 -0.75 4.49 4.68 2krsA3 SER 15 HB2 0.21 0.02 0.08 -0.04 3.95 4.22 2krsA3 SER 15 HB3 0.16 0.01 0.16 -0.04 3.93 4.23 2krsA3 GLY 16 H -0.02 0.08 -0.31 -0.55 8.43 7.64 2krsA3 GLY 16 HA2 -0.67 0.19 0.49 -0.51 4.01 3.52 2krsA3 GLY 16 HA3 -0.75 0.00 0.28 -0.51 4.01 3.03 2krsA3 PRO 17 HA -1.61 0.14 0.42 -0.51 4.44 2.88 2krsA3 PRO 17 HB2 -0.97 0.03 0.05 -0.04 2.28 1.34 2krsA3 PRO 17 HB3 -0.80 0.09 0.01 -0.04 2.02 1.28 2krsA3 PRO 17 HG2 -0.55 0.03 -0.03 -0.04 2.03 1.44 2krsA3 PRO 17 HG3 -0.55 0.06 -0.02 -0.04 2.03 1.48 2krsA3 PRO 17 HD2 -0.90 0.08 0.13 -0.04 3.68 2.95 2krsA3 PRO 17 HD3 -0.80 0.19 0.15 -0.04 3.65 3.15 2krsA3 GLY 18 H -1.12 0.07 -0.40 -0.55 8.43 6.44 2krsA3 GLY 18 HA2 -0.35 0.16 0.77 -0.51 4.01 4.08 2krsA3 GLY 18 HA3 -0.22 0.04 0.24 -0.51 4.01 3.56 2krsA3 SER 19 H 0.00 0.24 0.14 -0.55 8.46 8.30 2krsA3 SER 19 HA 0.21 0.16 0.41 -0.75 4.49 4.51 2krsA3 SER 19 HB2 0.16 0.03 0.10 -0.04 3.95 4.20 2krsA3 SER 19 HB3 0.29 0.04 0.10 -0.04 3.93 4.32 2krsA3 ASN 20 H 0.15 0.02 -0.42 -0.55 8.53 7.73 2krsA3 ASN 20 HA 0.07 0.18 0.61 -0.75 4.76 4.87 2krsA3 ASN 20 HB2 0.07 -0.02 0.01 -0.04 2.88 2.90 2krsA3 ASN 20 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 2krsA3 ASN 20 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 2krsA3 ASN 20 HD22 0.03 0.03 -0.01 -0.04 7.74 7.74 2krsA3 TYR 21 H 0.30 0.31 -0.62 -0.55 8.29 7.74 2krsA3 TYR 21 HA -0.01 0.12 0.56 -0.75 4.56 4.48 2krsA3 TYR 21 HB2 -0.01 0.21 0.11 -0.04 3.06 3.33 2krsA3 TYR 21 HB3 0.01 -0.04 0.12 -0.04 2.98 3.03 2krsA3 TYR 21 HD2 -0.05 -0.08 -0.15 -0.04 7.15 6.82 2krsA3 TYR 21 HE2 -0.10 0.02 -0.05 -0.04 6.85 6.68 2krsA3 GLY 22 H 0.12 0.03 -0.48 -0.55 8.43 7.55 2krsA3 GLY 22 HA2 0.06 0.00 0.28 -0.51 4.01 3.84 2krsA3 GLY 22 HA3 0.06 0.15 0.45 -0.51 4.01 4.15 2krsA3 VAL 23 H 0.05 0.13 0.15 -0.55 8.24 8.02 2krsA3 VAL 23 HA 0.08 0.42 0.96 -0.75 4.13 4.83 2krsA3 VAL 23 HB 0.05 -0.04 0.03 -0.04 2.12 2.13 2krsA3 VAL 23 HG13 0.03 -0.01 0.09 -0.04 0.97 1.04 2krsA3 VAL 23 HG23 0.04 -0.04 0.08 -0.04 0.95 0.99 2krsA3 ILE 24 H 0.07 0.43 0.22 -0.55 8.25 8.43 2krsA3 ILE 24 HA 0.05 0.18 0.82 -0.75 4.18 4.47 2krsA3 ILE 24 HB 0.06 0.00 0.10 -0.04 1.89 2.01 2krsA3 ILE 24 HG12 0.09 0.04 -0.10 -0.04 1.49 1.48 2krsA3 ILE 24 HG13 0.07 -0.01 -0.28 -0.04 1.21 0.96 2krsA3 ILE 24 HG23 0.07 0.01 -0.10 -0.04 0.93 0.87 2krsA3 ILE 24 HD13 0.08 0.00 -0.12 -0.04 0.88 0.80 2krsA3 GLY 25 H 0.05 0.15 0.10 -0.55 8.43 8.19 2krsA3 GLY 25 HA2 0.04 0.11 0.35 -0.51 4.01 4.01 2krsA3 GLY 25 HA3 0.06 0.10 0.33 -0.51 4.01 4.00 2krsA3 THR 26 H 0.04 0.26 0.17 -0.55 8.28 8.20 2krsA3 THR 26 HA -0.02 0.16 0.99 -0.75 4.39 4.77 2krsA3 THR 26 HB -0.02 0.04 0.00 -0.04 4.32 4.30 2krsA3 THR 26 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 2krsA3 LEU 27 H -0.07 0.71 0.33 -0.55 8.37 8.78 2krsA3 LEU 27 HA -0.17 0.16 0.86 -0.75 4.35 4.45 2krsA3 LEU 27 HB2 -0.13 -0.03 -0.05 -0.04 1.64 1.39 2krsA3 LEU 27 HB3 -0.17 0.05 -0.05 -0.04 1.64 1.43 2krsA3 LEU 27 HG -0.07 -0.10 -0.48 -0.04 1.64 0.95 2krsA3 LEU 27 HD13 -0.08 0.00 -0.24 -0.04 0.93 0.58 2krsA3 LEU 27 HD23 -0.25 0.07 -0.18 -0.04 0.89 0.49 2krsA3 ARG 28 H -0.16 0.22 0.16 -0.55 8.46 8.12 2krsA3 ARG 28 HA -0.07 0.14 0.87 -0.75 4.34 4.52 2krsA3 ARG 28 HB2 -0.06 0.03 0.05 -0.04 1.90 1.88 2krsA3 ARG 28 HB3 -0.04 0.05 0.08 -0.04 1.80 1.86 2krsA3 ARG 28 HG2 -0.04 0.07 -0.11 -0.04 1.67 1.56 2krsA3 ARG 28 HG3 -0.05 -0.14 -0.46 -0.04 1.67 0.98 2krsA3 ARG 28 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2krsA3 ARG 28 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.08 2krsA3 ASN 29 H -0.04 0.19 0.11 -0.55 8.53 8.24 2krsA3 ASN 29 HA -0.04 0.13 0.39 -0.75 4.76 4.49 2krsA3 ASN 29 HB2 -0.01 -0.04 0.22 -0.04 2.88 3.01 2krsA3 ASN 29 HB3 -0.01 0.20 0.25 -0.04 2.79 3.19 2krsA3 ASN 29 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 2krsA3 ASN 29 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.66 2krsA3 ASN 30 H -0.02 0.25 0.31 -0.55 8.53 8.52 2krsA3 ASN 30 HA -0.02 -0.02 0.31 -0.75 4.76 4.27 2krsA3 ASN 30 HB2 -0.02 0.20 -0.12 -0.04 2.88 2.91 2krsA3 ASN 30 HB3 -0.01 -0.03 0.19 -0.04 2.79 2.90 2krsA3 ASN 30 HD21 -0.01 0.04 -0.23 -0.04 7.03 6.79 2krsA3 ASN 30 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 2krsA3 ASP 31 H -0.06 0.21 -0.49 -0.55 8.40 7.52 2krsA3 ASP 31 HA -0.05 0.08 0.71 -0.75 4.63 4.61 2krsA3 ASP 31 HB2 -0.17 0.02 0.20 -0.04 2.71 2.72 2krsA3 ASP 31 HB3 -0.29 -0.05 -0.02 -0.04 2.70 2.30 2krsA3 LYS 32 H -0.01 0.20 0.22 -0.55 8.42 8.28 2krsA3 LYS 32 HA -0.03 0.23 0.89 -0.75 4.32 4.65 2krsA3 LYS 32 HB2 0.01 0.04 -0.02 -0.04 1.87 1.85 2krsA3 LYS 32 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2krsA3 LYS 32 HG2 0.02 0.05 0.19 -0.04 1.46 1.68 2krsA3 LYS 32 HG3 0.04 -0.03 0.20 -0.04 1.46 1.62 2krsA3 LYS 32 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 2krsA3 LYS 32 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2krsA3 LYS 32 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2krsA3 LYS 32 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2krsA3 VAL 33 H -0.02 0.49 0.25 -0.55 8.24 8.41 2krsA3 VAL 33 HA 0.08 0.17 0.84 -0.75 4.13 4.46 2krsA3 VAL 33 HB 0.05 0.02 0.03 -0.04 2.12 2.18 2krsA3 VAL 33 HG13 -0.05 0.03 -0.33 -0.04 0.97 0.57 2krsA3 VAL 33 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.63 2krsA3 GLU 34 H 0.05 0.21 0.25 -0.55 8.60 8.56 2krsA3 GLU 34 HA 0.01 0.24 0.90 -0.75 4.29 4.67 2krsA3 GLU 34 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 2krsA3 GLU 34 HB3 0.02 -0.10 0.18 -0.04 1.99 2.06 2krsA3 GLU 34 HG2 0.01 -0.05 -0.31 -0.04 2.34 1.95 2krsA3 GLU 34 HG3 0.01 0.40 0.13 -0.04 2.34 2.84 2krsA3 ILE 35 H -0.00 0.34 0.17 -0.55 8.25 8.20 2krsA3 ILE 35 HA 0.02 0.32 0.89 -0.75 4.18 4.66 2krsA3 ILE 35 HB -0.02 0.02 0.09 -0.04 1.89 1.94 2krsA3 ILE 35 HG12 -0.04 0.03 -0.20 -0.04 1.49 1.24 2krsA3 ILE 35 HG13 -0.05 -0.05 -0.17 -0.04 1.21 0.90 2krsA3 ILE 35 HG23 0.11 0.01 -0.17 -0.04 0.93 0.84 2krsA3 ILE 35 HD13 -0.27 -0.01 -0.12 -0.04 0.88 0.44 2krsA3 ILE 36 H 0.03 0.37 0.20 -0.55 8.25 8.30 2krsA3 ILE 36 HA 0.03 0.08 0.43 -0.75 4.18 3.97 2krsA3 ILE 36 HB 0.02 -0.03 0.07 -0.04 1.89 1.92 2krsA3 ILE 36 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 2krsA3 ILE 36 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 2krsA3 ILE 36 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2krsA3 ILE 36 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.73 2krsA3 LYS 37 H 0.09 0.23 0.09 -0.55 8.42 8.28 2krsA3 LYS 37 HA 0.10 0.14 0.35 -0.75 4.32 4.16 2krsA3 LYS 37 HB2 0.07 -0.06 0.11 -0.04 1.87 1.95 2krsA3 LYS 37 HB3 0.06 0.24 -0.10 -0.04 1.79 1.95 2krsA3 LYS 37 HG2 0.08 -0.09 -0.24 -0.04 1.46 1.17 2krsA3 LYS 37 HG3 0.11 -0.03 -0.41 -0.04 1.46 1.09 2krsA3 LYS 37 HD2 0.06 0.01 -0.12 -0.04 1.69 1.61 2krsA3 LYS 37 HD3 0.06 0.05 -0.13 -0.04 1.68 1.61 2krsA3 LYS 37 HE2 0.09 -0.00 -0.12 -0.04 2.99 2.92 2krsA3 LYS 37 HE3 0.12 -0.03 -0.15 -0.04 2.99 2.89 2krsA3 GLU 38 H 0.09 0.22 0.12 -0.55 8.60 8.48 2krsA3 GLU 38 HA 0.05 0.24 1.02 -0.75 4.29 4.85 2krsA3 GLU 38 HB2 0.09 0.01 -0.10 -0.04 2.09 2.05 2krsA3 GLU 38 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 2krsA3 GLU 38 HG2 -0.17 -0.19 -0.42 -0.04 2.34 1.52 2krsA3 GLU 38 HG3 -0.73 0.14 -0.46 -0.04 2.34 1.25 2krsA3 VAL 39 H 0.09 0.74 0.21 -0.55 8.24 8.73 2krsA3 VAL 39 HA 0.01 0.13 0.92 -0.75 4.13 4.43 2krsA3 VAL 39 HB 0.07 0.03 -0.00 -0.04 2.12 2.17 2krsA3 VAL 39 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 2krsA3 VAL 39 HG23 0.07 0.01 -0.22 -0.04 0.95 0.77 2krsA3 ASP 40 H -0.02 0.22 0.14 -0.55 8.40 8.18 2krsA3 ASP 40 HA -0.02 0.07 0.34 -0.75 4.63 4.26 2krsA3 ASP 40 HB2 -0.19 0.15 -0.19 -0.04 2.71 2.45 2krsA3 ASP 40 HB3 -0.14 0.02 0.24 -0.04 2.70 2.79 2krsA3 GLY 41 H -0.00 0.08 -0.47 -0.55 8.43 7.48 2krsA3 GLY 41 HA2 -0.07 0.01 0.22 -0.51 4.01 3.66 2krsA3 GLY 41 HA3 0.07 0.11 0.50 -0.51 4.01 4.18 2krsA3 TRP 42 H 0.29 0.39 -0.80 -0.55 7.97 7.30 2krsA3 TRP 42 HA -0.09 0.04 0.63 -0.75 4.62 4.45 2krsA3 TRP 42 HB2 -0.06 0.19 0.06 -0.04 3.23 3.38 2krsA3 TRP 42 HB3 0.08 -0.02 -0.10 -0.04 3.23 3.14 2krsA3 TRP 42 HD1 -0.07 0.14 -0.12 -0.04 7.22 7.13 2krsA3 TRP 42 HE1 -0.03 -0.03 0.03 -0.04 10.20 10.13 2krsA3 TRP 42 HE3 0.09 -0.01 -0.36 -0.04 7.59 7.27 2krsA3 TRP 42 HZ2 0.00 -0.06 0.00 -0.04 7.44 7.34 2krsA3 TRP 42 HZ3 0.04 0.10 -0.20 -0.04 7.13 7.02 2krsA3 TRP 42 HH2 0.02 -0.06 -0.16 -0.04 7.19 6.94 2krsA3 TYR 43 H 0.16 0.35 0.22 -0.55 8.29 8.47 2krsA3 TYR 43 HA 0.13 0.15 0.91 -0.75 4.56 4.99 2krsA3 TYR 43 HB2 0.01 0.01 0.06 -0.04 3.06 3.10 2krsA3 TYR 43 HB3 0.03 0.05 -0.12 -0.04 2.98 2.89 2krsA3 TYR 43 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.05 2krsA3 TYR 43 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 2krsA3 GLU 44 H 0.22 0.59 0.35 -0.55 8.60 9.21 2krsA3 GLU 44 HA -0.24 0.31 0.91 -0.75 4.29 4.52 2krsA3 GLU 44 HB2 0.12 -0.04 0.01 -0.04 2.09 2.13 2krsA3 GLU 44 HB3 0.04 -0.15 0.20 -0.04 1.99 2.03 2krsA3 GLU 44 HG2 -0.19 -0.02 -0.18 -0.04 2.34 1.92 2krsA3 GLU 44 HG3 -0.85 0.18 0.03 -0.04 2.34 1.66 2krsA3 ILE 45 H -0.14 0.50 0.29 -0.55 8.25 8.35 2krsA3 ILE 45 HA -0.00 0.37 1.00 -0.75 4.18 4.80 2krsA3 ILE 45 HB 0.01 -0.01 -0.14 -0.04 1.89 1.71 2krsA3 ILE 45 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.32 2krsA3 ILE 45 HG13 -0.00 -0.03 -0.26 -0.04 1.21 0.87 2krsA3 ILE 45 HG23 0.01 -0.01 -0.49 -0.04 0.93 0.40 2krsA3 ILE 45 HD13 -0.03 -0.01 -0.26 -0.04 0.88 0.54 2krsA3 ARG 46 H 0.03 0.35 0.25 -0.55 8.46 8.54 2krsA3 ARG 46 HA 0.03 0.38 1.05 -0.75 4.34 5.04 2krsA3 ARG 46 HB2 0.01 0.01 -0.03 -0.04 1.90 1.84 2krsA3 ARG 46 HB3 0.03 -0.04 0.18 -0.04 1.80 1.93 2krsA3 ARG 46 HG2 0.01 -0.14 -0.28 -0.04 1.67 1.22 2krsA3 ARG 46 HG3 0.01 0.09 -0.20 -0.04 1.67 1.53 2krsA3 ARG 46 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 2krsA3 ARG 46 HD3 0.00 0.03 -0.09 -0.04 3.22 3.12 2krsA3 PHE 47 H 0.11 0.86 0.27 -0.55 8.34 9.04 2krsA3 PHE 47 HA -0.01 0.10 0.83 -0.75 4.62 4.78 2krsA3 PHE 47 HB2 -0.01 0.02 -0.29 -0.04 3.15 2.82 2krsA3 PHE 47 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.99 2krsA3 PHE 47 HD2 -0.01 0.05 -0.01 -0.04 7.28 7.28 2krsA3 PHE 47 HE2 -0.01 0.04 0.02 -0.04 7.38 7.39 2krsA3 PHE 47 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 2krsA3 ASN 48 H -0.70 0.21 0.16 -0.55 8.53 7.65 2krsA3 ASN 48 HA -0.35 0.05 0.35 -0.75 4.76 4.06 2krsA3 ASN 48 HB2 -0.50 -0.02 -0.09 -0.04 2.88 2.22 2krsA3 ASN 48 HB3 -0.11 0.18 0.11 -0.04 2.79 2.93 2krsA3 ASN 48 HD21 -0.02 0.02 0.05 -0.04 7.03 7.04 2krsA3 ASN 48 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.70 2krsA3 GLY 49 H -0.11 0.03 -0.34 -0.55 8.43 7.46 2krsA3 GLY 49 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.67 2krsA3 GLY 49 HA3 -0.04 0.10 0.41 -0.51 4.01 3.97 2krsA3 LYS 50 H -0.01 0.37 -0.57 -0.55 8.42 7.66 2krsA3 LYS 50 HA 0.01 0.15 0.86 -0.75 4.32 4.59 2krsA3 LYS 50 HB2 0.06 0.14 0.06 -0.04 1.87 2.09 2krsA3 LYS 50 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.74 2krsA3 LYS 50 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2krsA3 LYS 50 HG3 -0.00 0.16 -0.22 -0.04 1.46 1.37 2krsA3 LYS 50 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 2krsA3 LYS 50 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.64 2krsA3 LYS 50 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 2krsA3 LYS 50 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 2krsA3 VAL 51 H 0.02 0.20 0.17 -0.55 8.24 8.08 2krsA3 VAL 51 HA -0.04 0.30 1.05 -0.75 4.13 4.69 2krsA3 VAL 51 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 2krsA3 VAL 51 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 2krsA3 VAL 51 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 2krsA3 GLY 52 H -0.16 0.49 0.29 -0.55 8.43 8.51 2krsA3 GLY 52 HA2 -0.01 0.15 0.59 -0.51 4.01 4.23 2krsA3 GLY 52 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 2krsA3 TYR 53 H 0.31 0.98 0.33 -0.55 8.29 9.36 2krsA3 TYR 53 HA 0.18 0.29 0.92 -0.75 4.56 5.20 2krsA3 TYR 53 HB2 0.28 0.19 -0.28 -0.04 3.06 3.22 2krsA3 TYR 53 HB3 0.42 -0.06 -0.19 -0.04 2.98 3.12 2krsA3 TYR 53 HD2 0.08 0.02 -0.51 -0.04 7.15 6.69 2krsA3 TYR 53 HE2 0.02 0.12 -0.15 -0.04 6.85 6.80 2krsA3 ALA 54 H 0.29 0.47 0.24 -0.55 8.40 8.85 2krsA3 ALA 54 HA 0.04 0.11 0.74 -0.75 4.34 4.47 2krsA3 ALA 54 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 2krsA3 SER 55 H -0.44 0.15 0.14 -0.55 8.46 7.76 2krsA3 SER 55 HA -1.21 0.11 0.50 -0.75 4.49 3.13 2krsA3 SER 55 HB2 -0.33 -0.08 0.09 -0.04 3.95 3.59 2krsA3 SER 55 HB3 -0.68 0.09 0.14 -0.04 3.93 3.43 2krsA3 LYS 56 H -0.34 0.23 0.24 -0.55 8.42 7.99 2krsA3 LYS 56 HA 0.10 0.11 0.47 -0.75 4.32 4.25 2krsA3 LYS 56 HB2 0.17 0.07 0.17 -0.04 1.87 2.24 2krsA3 LYS 56 HB3 0.02 0.15 0.21 -0.04 1.79 2.14 2krsA3 LYS 56 HG2 -0.15 -0.16 0.11 -0.04 1.46 1.22 2krsA3 LYS 56 HG3 -0.06 0.03 -0.21 -0.04 1.46 1.18 2krsA3 LYS 56 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 2krsA3 LYS 56 HD3 -0.00 0.04 0.05 -0.04 1.68 1.73 2krsA3 LYS 56 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.86 2krsA3 LYS 56 HE3 -0.05 -0.02 0.07 -0.04 2.99 2.95 2krsA3 SER 57 H -0.21 -0.02 -0.47 -0.55 8.46 7.21 2krsA3 SER 57 HA -0.23 0.12 0.40 -0.75 4.49 4.03 2krsA3 SER 57 HB2 -0.63 -0.01 -0.04 -0.04 3.95 3.23 2krsA3 SER 57 HB3 -0.44 0.04 0.10 -0.04 3.93 3.58 2krsA3 TYR 58 H -0.08 0.28 -0.52 -0.55 8.29 7.43 2krsA3 TYR 58 HA -0.06 0.31 0.84 -0.75 4.56 4.90 2krsA3 TYR 58 HB2 -0.09 0.06 -0.06 -0.04 3.06 2.93 2krsA3 TYR 58 HB3 -0.07 -0.06 -0.02 -0.04 2.98 2.78 2krsA3 TYR 58 HD2 -0.09 0.12 0.04 -0.04 7.15 7.18 2krsA3 TYR 58 HE2 -0.05 -0.06 0.00 -0.04 6.85 6.70 2krsA3 ILE 59 H -0.03 0.32 -0.21 -0.55 8.25 7.78 2krsA3 ILE 59 HA -0.04 0.20 0.92 -0.75 4.18 4.50 2krsA3 ILE 59 HB -0.02 -0.04 0.05 -0.04 1.89 1.85 2krsA3 ILE 59 HG12 -0.02 -0.00 -0.22 -0.04 1.49 1.21 2krsA3 ILE 59 HG13 -0.02 0.06 -0.29 -0.04 1.21 0.92 2krsA3 ILE 59 HG23 -0.25 -0.01 -0.25 -0.04 0.93 0.37 2krsA3 ILE 59 HD13 0.04 -0.09 -0.34 -0.04 0.88 0.44 2krsA3 THR 60 H -0.07 0.53 0.23 -0.55 8.28 8.42 2krsA3 THR 60 HA -0.07 0.15 0.90 -0.75 4.39 4.61 2krsA3 THR 60 HB -0.05 0.00 0.05 -0.04 4.32 4.28 2krsA3 THR 60 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 2krsA3 ILE 61 H -0.08 0.16 0.12 -0.55 8.25 7.90 2krsA3 ILE 61 HA -0.11 0.03 0.51 -0.75 4.18 3.86 2krsA3 ILE 61 HB -0.05 -0.05 0.10 -0.04 1.89 1.86 2krsA3 ILE 61 HG12 -0.16 0.03 -0.04 -0.04 1.49 1.28 2krsA3 ILE 61 HG13 -0.14 -0.05 -0.00 -0.04 1.21 0.98 2krsA3 ILE 61 HG23 -0.04 0.04 -0.18 -0.04 0.93 0.70 2krsA3 ILE 61 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.84 2krsA3 VAL 62 H -0.05 0.16 0.19 -0.55 8.24 7.99 2krsA3 VAL 62 HA -0.03 -0.01 0.51 -0.75 4.13 3.85 2krsA3 VAL 62 HB -0.02 0.08 0.17 -0.04 2.12 2.30 2krsA3 VAL 62 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2krsA3 VAL 62 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.95 2krsA3 ASN 63 H -0.02 0.10 0.16 -0.55 8.53 8.22 2krsA3 ASN 63 HA -0.01 -0.08 0.28 -0.75 4.76 4.19 2krsA3 ASN 63 HB2 -0.01 0.23 -0.18 -0.04 2.88 2.88 2krsA3 ASN 63 HB3 -0.01 0.06 0.11 -0.04 2.79 2.91 2krsA3 ASN 63 HD21 0.00 0.08 -0.06 -0.04 7.03 7.01 2krsA3 ASN 63 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2krsA3 GLU 64 H -0.02 0.10 -0.21 -0.55 8.60 7.92 2krsA3 GLU 64 HA -0.01 0.11 0.24 -0.75 4.29 3.87 2krsA3 GLU 64 HB2 -0.02 0.13 0.05 -0.04 2.09 2.21 2krsA3 GLU 64 HB3 -0.01 -0.09 0.00 -0.04 1.99 1.85 2krsA3 GLU 64 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2krsA3 GLU 64 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 2krsA3 GLY 65 H -0.01 -0.11 -0.34 -0.55 8.43 7.42 2krsA3 GLY 65 HA2 -0.01 0.12 0.39 -0.51 4.01 4.00 2krsA3 GLY 65 HA3 -0.01 -0.16 0.29 -0.51 4.01 3.62 2krsA3 SER 66 H -0.01 -0.02 0.02 -0.55 8.46 7.90 2krsA3 SER 66 HA -0.00 -0.14 0.35 -0.75 4.49 3.95 2krsA3 SER 66 HB2 -0.01 0.31 0.10 -0.04 3.95 4.31 2krsA3 SER 66 HB3 0.01 0.07 0.01 -0.04 3.93 3.99 2krsA3 LEU 67 H -0.01 0.01 0.05 -0.55 8.37 7.87 2krsA3 LEU 67 HA -0.01 0.15 0.36 -0.75 4.35 4.09 2krsA3 LEU 67 HB2 -0.00 -0.10 0.11 -0.04 1.64 1.60 2krsA3 LEU 67 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.60 2krsA3 LEU 67 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 2krsA3 LEU 67 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2krsA3 LEU 67 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2krsA3 GLU 68 H -0.00 -0.05 -0.27 -0.55 8.60 7.73 2krsA3 GLU 68 HA -0.13 0.24 0.42 -0.75 4.29 4.07 2krsA3 GLU 68 HB2 -0.02 0.16 -0.22 -0.04 2.09 1.97 2krsA3 GLU 68 HB3 -0.00 -0.18 0.08 -0.04 1.99 1.85 2krsA3 GLU 68 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 2krsA3 GLU 68 HG3 -0.26 -0.07 -0.07 -0.04 2.34 1.89 2krsA3 HIS 69 H 0.03 0.09 0.07 -0.55 8.41 8.05 2krsA3 HIS 69 HA 0.02 -0.06 0.39 -0.75 4.63 4.22 2krsA3 HIS 69 HB2 -0.01 -0.06 -0.00 -0.04 3.26 3.15 2krsA3 HIS 69 HB3 -0.02 0.16 -0.02 -0.04 3.20 3.28 2krsA3 HIS 69 HD2 0.01 0.06 -0.04 -0.04 6.97 6.96 2krsA3 HIS 69 HE1 0.05 0.01 0.02 -0.04 7.75 7.78 2krsA3 HIS 70 H -0.01 0.02 0.02 -0.55 8.41 7.89 2krsA3 HIS 70 HA 0.01 0.19 0.38 -0.75 4.63 4.45 2krsA3 HIS 70 HB2 0.05 -0.12 0.03 -0.04 3.26 3.19 2krsA3 HIS 70 HB3 0.05 0.08 -0.04 -0.04 3.20 3.25 2krsA3 HIS 70 HD2 0.04 -0.07 0.01 -0.04 6.97 6.90 2krsA3 HIS 70 HE1 0.02 0.03 -0.03 -0.04 7.75 7.74 2krsA3 HIS 71 H -0.28 -0.11 -0.18 -0.55 8.41 7.30 2krsA3 HIS 71 HA -0.37 -0.08 0.35 -0.75 4.63 3.77 2krsA3 HIS 71 HB2 -0.52 -0.04 -0.16 -0.04 3.26 2.51 2krsA3 HIS 71 HB3 -0.09 0.28 -0.05 -0.04 3.20 3.30 2krsA3 HIS 71 HD2 0.12 -0.04 -0.01 -0.04 6.97 6.99 2krsA3 HIS 71 HE1 0.01 -0.02 -0.12 -0.04 7.75 7.58 2krsA3 HIS 72 H -0.77 0.18 0.16 -0.55 8.41 7.43 2krsA3 HIS 72 HA -0.01 0.19 0.60 -0.75 4.63 4.65 2krsA3 HIS 72 HB2 0.03 -0.04 0.00 -0.04 3.26 3.21 2krsA3 HIS 72 HB3 0.03 0.14 -0.26 -0.04 3.20 3.07 2krsA3 HIS 72 HD2 -0.03 -0.03 -0.18 -0.04 6.97 6.68 2krsA3 HIS 72 HE1 -0.11 0.01 -0.04 -0.04 7.75 7.57 2krsA3 HIS 73 H -0.02 0.19 -0.03 -0.55 8.41 8.01 2krsA3 HIS 73 HA -0.12 0.06 0.50 -0.75 4.63 4.31 2krsA3 HIS 73 HB2 -0.04 -0.00 0.06 -0.04 3.26 3.24 2krsA3 HIS 73 HB3 -0.17 0.15 -0.11 -0.04 3.20 3.02 2krsA3 HIS 73 HD2 0.05 -0.01 0.04 -0.04 6.97 7.01 2krsA3 HIS 73 HE1 0.19 0.05 -0.05 -0.04 7.75 7.90 2krsA3 HIS 74 H -0.42 0.30 0.00 -0.55 8.41 7.74 2krsA3 HIS 74 HA -0.03 0.18 0.36 -0.75 4.63 4.38 2krsA3 HIS 74 HB2 -0.06 0.03 0.06 -0.04 3.26 3.24 2krsA3 HIS 74 HB3 -0.16 0.17 -0.04 -0.04 3.20 3.12 2krsA3 HIS 74 HD2 -0.17 -0.10 -0.19 -0.04 6.97 6.46 2krsA3 HIS 74 HE1 -0.13 0.03 -0.03 -0.04 7.75 7.58