============================================================================= 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 -2.270 -9.914 9.575 -99.200 -91.000 TRP 42 1.040 4.741 -4.093 6.546 -99.200 -91.000 TRP6 42 1.020 4.175 -5.150 4.472 -99.200 -91.000 TYR 43 0.840 5.961 3.863 3.995 -99.200 -91.000 PHE 47 1.000 -6.905 2.217 -5.253 -99.200 -91.000 TYR 53 0.840 -1.792 -1.411 7.269 -99.200 -91.000 TYR 58 0.840 7.981 -4.666 -4.805 -99.200 -91.000 HIS 69 0.900 20.392 21.896 5.180 -99.200 -91.000 HIS 70 0.900 18.442 21.645 12.447 -99.200 -91.000 HIS 71 0.900 15.142 17.515 9.735 -99.200 -91.000 HIS 72 0.900 24.874 18.747 12.814 -99.200 -91.000 HIS 73 0.900 22.144 10.517 12.985 -99.200 -91.000 HIS 74 0.900 24.273 11.772 17.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA6 MET 1 HA -0.00 -0.07 0.21 -0.75 4.52 3.90 2krsA6 MET 1 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 2krsA6 MET 1 HB3 0.01 0.04 0.14 -0.04 2.03 2.18 2krsA6 MET 1 HG2 -0.01 -0.07 -0.26 -0.04 2.63 2.24 2krsA6 MET 1 HG3 -0.01 -0.01 -0.05 -0.04 2.56 2.45 2krsA6 MET 1 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 2krsA6 GLN 2 H -0.01 0.16 0.08 -0.55 8.47 8.16 2krsA6 GLN 2 HA -0.01 0.20 1.06 -0.75 4.36 4.85 2krsA6 GLN 2 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 2krsA6 GLN 2 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 2krsA6 GLN 2 HG2 0.00 0.03 -0.45 -0.04 2.40 1.94 2krsA6 GLN 2 HG3 0.00 -0.04 -0.08 -0.04 2.39 2.23 2krsA6 GLN 2 HE21 0.02 -0.05 -0.13 -0.04 6.97 6.77 2krsA6 GLN 2 HE22 0.03 -0.09 -0.30 -0.04 7.69 7.29 2krsA6 GLY 3 H -0.03 0.31 0.22 -0.55 8.43 8.38 2krsA6 GLY 3 HA2 -0.08 0.03 0.72 -0.51 4.01 4.17 2krsA6 GLY 3 HA3 -0.09 -0.01 0.22 -0.51 4.01 3.62 2krsA6 VAL 4 H -0.08 0.48 0.25 -0.55 8.24 8.34 2krsA6 VAL 4 HA -0.04 0.23 0.83 -0.75 4.13 4.40 2krsA6 VAL 4 HB -0.04 0.03 0.06 -0.04 2.12 2.13 2krsA6 VAL 4 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 2krsA6 VAL 4 HG23 -0.03 0.00 -0.26 -0.04 0.95 0.62 2krsA6 VAL 5 H -0.05 0.36 0.12 -0.55 8.24 8.12 2krsA6 VAL 5 HA -0.02 0.14 0.66 -0.75 4.13 4.15 2krsA6 VAL 5 HB -0.06 -0.02 0.16 -0.04 2.12 2.16 2krsA6 VAL 5 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 2krsA6 VAL 5 HG23 -0.10 0.06 -0.06 -0.04 0.95 0.82 2krsA6 LYS 6 H 0.03 0.86 0.34 -0.55 8.42 9.09 2krsA6 LYS 6 HA 0.01 0.04 0.90 -0.75 4.32 4.52 2krsA6 LYS 6 HB2 -0.01 0.06 0.09 -0.04 1.87 1.97 2krsA6 LYS 6 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 2krsA6 LYS 6 HG2 -0.03 0.07 -0.24 -0.04 1.46 1.22 2krsA6 LYS 6 HG3 -0.04 -0.00 -0.11 -0.04 1.46 1.27 2krsA6 LYS 6 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 2krsA6 LYS 6 HD3 -0.02 0.07 -0.31 -0.04 1.68 1.38 2krsA6 LYS 6 HE2 -0.03 0.02 -0.15 -0.04 2.99 2.78 2krsA6 LYS 6 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2krsA6 VAL 7 H 0.03 0.25 0.06 -0.55 8.24 8.04 2krsA6 VAL 7 HA 0.21 0.15 0.66 -0.75 4.13 4.40 2krsA6 VAL 7 HB 0.06 0.09 -0.38 -0.04 2.12 1.86 2krsA6 VAL 7 HG13 -0.00 -0.02 -0.55 -0.04 0.97 0.35 2krsA6 VAL 7 HG23 -0.01 -0.07 -0.20 -0.04 0.95 0.63 2krsA6 ASN 8 H 0.09 0.15 0.09 -0.55 8.53 8.31 2krsA6 ASN 8 HA 0.03 0.12 0.42 -0.75 4.76 4.58 2krsA6 ASN 8 HB2 0.04 -0.06 0.14 -0.04 2.88 2.96 2krsA6 ASN 8 HB3 0.03 0.05 0.01 -0.04 2.79 2.84 2krsA6 ASN 8 HD21 0.05 0.03 0.01 -0.04 7.03 7.08 2krsA6 ASN 8 HD22 0.07 -0.01 0.04 -0.04 7.74 7.80 2krsA6 SER 9 H 0.01 -0.06 -0.14 -0.55 8.46 7.73 2krsA6 SER 9 HA 0.00 0.23 0.82 -0.75 4.49 4.78 2krsA6 SER 9 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 2krsA6 SER 9 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 2krsA6 ALA 10 H -0.02 0.12 0.14 -0.55 8.40 8.09 2krsA6 ALA 10 HA -0.03 0.24 0.66 -0.75 4.34 4.46 2krsA6 ALA 10 HB3 -0.02 0.01 -0.08 -0.04 1.41 1.28 2krsA6 LEU 11 H -0.05 0.67 0.21 -0.55 8.37 8.65 2krsA6 LEU 11 HA -0.12 0.10 0.93 -0.75 4.35 4.51 2krsA6 LEU 11 HB2 -0.07 -0.01 -0.11 -0.04 1.64 1.40 2krsA6 LEU 11 HB3 -0.05 0.01 0.00 -0.04 1.64 1.56 2krsA6 LEU 11 HG -0.04 0.24 -0.18 -0.04 1.64 1.61 2krsA6 LEU 11 HD13 -0.40 -0.05 0.09 -0.04 0.93 0.53 2krsA6 LEU 11 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 2krsA6 ASN 12 H -0.06 0.11 0.18 -0.55 8.53 8.21 2krsA6 ASN 12 HA 0.00 0.11 0.64 -0.75 4.76 4.76 2krsA6 ASN 12 HB2 0.02 0.08 0.07 -0.04 2.88 3.00 2krsA6 ASN 12 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 2krsA6 ASN 12 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 2krsA6 ASN 12 HD22 0.05 -0.04 -0.00 -0.04 7.74 7.71 2krsA6 MET 13 H 0.03 0.59 0.30 -0.55 8.47 8.84 2krsA6 MET 13 HA 0.09 0.22 0.84 -0.75 4.52 4.92 2krsA6 MET 13 HB2 0.03 -0.01 -0.22 -0.04 2.15 1.91 2krsA6 MET 13 HB3 0.06 -0.08 -0.11 -0.04 2.03 1.86 2krsA6 MET 13 HG2 0.07 0.06 -0.16 -0.04 2.63 2.57 2krsA6 MET 13 HG3 0.08 0.09 -0.03 -0.04 2.56 2.66 2krsA6 MET 13 HE3 0.09 0.04 -0.30 -0.04 2.10 1.89 2krsA6 ARG 14 H 0.13 0.59 0.35 -0.55 8.46 8.97 2krsA6 ARG 14 HA 0.03 0.27 0.93 -0.75 4.34 4.81 2krsA6 ARG 14 HB2 -0.09 0.03 0.09 -0.04 1.90 1.89 2krsA6 ARG 14 HB3 -0.18 -0.02 0.15 -0.04 1.80 1.71 2krsA6 ARG 14 HG2 0.00 0.08 -0.12 -0.04 1.67 1.59 2krsA6 ARG 14 HG3 0.08 -0.01 -0.23 -0.04 1.67 1.47 2krsA6 ARG 14 HD2 -0.29 -0.03 -0.13 -0.04 3.22 2.73 2krsA6 ARG 14 HD3 -0.32 0.10 -0.34 -0.04 3.22 2.62 2krsA6 SER 15 H -0.00 0.30 0.18 -0.55 8.46 8.38 2krsA6 SER 15 HA 0.10 0.17 0.60 -0.75 4.49 4.61 2krsA6 SER 15 HB2 0.03 0.01 0.12 -0.04 3.95 4.06 2krsA6 SER 15 HB3 0.05 0.04 0.08 -0.04 3.93 4.06 2krsA6 GLY 16 H -0.34 0.08 -0.15 -0.55 8.43 7.48 2krsA6 GLY 16 HA2 -1.26 0.16 0.38 -0.51 4.01 2.78 2krsA6 GLY 16 HA3 -1.00 0.06 0.22 -0.51 4.01 2.78 2krsA6 PRO 17 HA -2.01 0.09 0.46 -0.51 4.44 2.47 2krsA6 PRO 17 HB2 -0.45 0.03 0.20 -0.04 2.28 2.02 2krsA6 PRO 17 HB3 -0.55 0.10 0.05 -0.04 2.02 1.58 2krsA6 PRO 17 HG2 -0.36 0.03 0.07 -0.04 2.03 1.73 2krsA6 PRO 17 HG3 -0.39 0.04 0.00 -0.04 2.03 1.64 2krsA6 PRO 17 HD2 -0.77 0.12 0.04 -0.04 3.68 3.03 2krsA6 PRO 17 HD3 -0.92 0.16 0.12 -0.04 3.65 2.96 2krsA6 GLY 18 H -0.97 0.52 -0.12 -0.55 8.43 7.30 2krsA6 GLY 18 HA2 -0.16 0.05 0.42 -0.51 4.01 3.80 2krsA6 GLY 18 HA3 0.02 0.09 0.28 -0.51 4.01 3.90 2krsA6 SER 19 H 0.02 0.23 0.13 -0.55 8.46 8.30 2krsA6 SER 19 HA 0.01 0.17 0.51 -0.75 4.49 4.42 2krsA6 SER 19 HB2 0.08 0.02 0.10 -0.04 3.95 4.10 2krsA6 SER 19 HB3 0.06 0.05 0.10 -0.04 3.93 4.10 2krsA6 ASN 20 H 0.04 0.04 -0.37 -0.55 8.53 7.69 2krsA6 ASN 20 HA -0.04 0.17 0.54 -0.75 4.76 4.68 2krsA6 ASN 20 HB2 -0.05 -0.03 0.04 -0.04 2.88 2.81 2krsA6 ASN 20 HB3 -0.17 0.03 -0.05 -0.04 2.79 2.55 2krsA6 ASN 20 HD21 -0.18 -0.00 -0.03 -0.04 7.03 6.78 2krsA6 ASN 20 HD22 -0.12 0.02 0.01 -0.04 7.74 7.61 2krsA6 TYR 21 H 0.15 0.20 -0.57 -0.55 8.29 7.52 2krsA6 TYR 21 HA -0.06 0.14 0.54 -0.75 4.56 4.42 2krsA6 TYR 21 HB2 -0.14 0.15 0.08 -0.04 3.06 3.10 2krsA6 TYR 21 HB3 -0.08 -0.02 0.09 -0.04 2.98 2.92 2krsA6 TYR 21 HD2 -0.13 -0.02 -0.11 -0.04 7.15 6.84 2krsA6 TYR 21 HE2 -0.13 0.02 -0.13 -0.04 6.85 6.57 2krsA6 GLY 22 H 0.03 0.08 -0.48 -0.55 8.43 7.52 2krsA6 GLY 22 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2krsA6 GLY 22 HA3 0.02 0.15 0.41 -0.51 4.01 4.08 2krsA6 VAL 23 H 0.02 0.11 0.15 -0.55 8.24 7.97 2krsA6 VAL 23 HA 0.04 0.27 0.87 -0.75 4.13 4.55 2krsA6 VAL 23 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 2krsA6 VAL 23 HG13 0.02 -0.01 0.09 -0.04 0.97 1.02 2krsA6 VAL 23 HG23 0.03 -0.03 0.10 -0.04 0.95 1.00 2krsA6 ILE 24 H 0.04 0.45 0.29 -0.55 8.25 8.48 2krsA6 ILE 24 HA 0.03 0.16 0.77 -0.75 4.18 4.38 2krsA6 ILE 24 HB 0.04 0.01 0.09 -0.04 1.89 1.99 2krsA6 ILE 24 HG12 0.05 -0.03 -0.13 -0.04 1.49 1.35 2krsA6 ILE 24 HG13 0.05 0.00 -0.28 -0.04 1.21 0.95 2krsA6 ILE 24 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2krsA6 ILE 24 HD13 0.05 0.01 -0.11 -0.04 0.88 0.80 2krsA6 GLY 25 H 0.04 0.19 0.11 -0.55 8.43 8.23 2krsA6 GLY 25 HA2 0.05 0.09 0.33 -0.51 4.01 3.97 2krsA6 GLY 25 HA3 0.07 0.12 0.35 -0.51 4.01 4.03 2krsA6 THR 26 H 0.06 0.25 0.17 -0.55 8.28 8.21 2krsA6 THR 26 HA 0.00 0.12 0.91 -0.75 4.39 4.67 2krsA6 THR 26 HB -0.00 0.01 -0.06 -0.04 4.32 4.22 2krsA6 THR 26 HG23 0.02 0.00 -0.26 -0.04 1.22 0.94 2krsA6 LEU 27 H -0.04 0.53 0.24 -0.55 8.37 8.55 2krsA6 LEU 27 HA -0.22 0.14 0.89 -0.75 4.35 4.40 2krsA6 LEU 27 HB2 -0.10 -0.07 0.05 -0.04 1.64 1.49 2krsA6 LEU 27 HB3 -0.23 0.05 0.01 -0.04 1.64 1.44 2krsA6 LEU 27 HG -0.08 -0.04 -0.39 -0.04 1.64 1.09 2krsA6 LEU 27 HD13 -0.08 -0.01 -0.21 -0.04 0.93 0.58 2krsA6 LEU 27 HD23 -0.43 0.07 -0.20 -0.04 0.89 0.29 2krsA6 ARG 28 H -0.15 0.13 0.12 -0.55 8.46 8.01 2krsA6 ARG 28 HA -0.03 0.21 0.75 -0.75 4.34 4.51 2krsA6 ARG 28 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 2krsA6 ARG 28 HB3 -0.01 0.08 0.11 -0.04 1.80 1.94 2krsA6 ARG 28 HG2 0.00 0.05 0.03 -0.04 1.67 1.71 2krsA6 ARG 28 HG3 -0.00 -0.08 -0.14 -0.04 1.67 1.41 2krsA6 ARG 28 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 2krsA6 ARG 28 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.19 2krsA6 ASN 29 H -0.01 0.21 0.15 -0.55 8.53 8.32 2krsA6 ASN 29 HA -0.02 0.03 0.46 -0.75 4.76 4.48 2krsA6 ASN 29 HB2 -0.00 0.01 0.07 -0.04 2.88 2.91 2krsA6 ASN 29 HB3 -0.00 0.10 -0.00 -0.04 2.79 2.85 2krsA6 ASN 29 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2krsA6 ASN 29 HD22 0.00 -0.03 0.02 -0.04 7.74 7.68 2krsA6 ASN 30 H -0.02 0.39 0.27 -0.55 8.53 8.63 2krsA6 ASN 30 HA -0.02 0.03 0.31 -0.75 4.76 4.32 2krsA6 ASN 30 HB2 -0.01 -0.05 -0.12 -0.04 2.88 2.66 2krsA6 ASN 30 HB3 -0.01 0.18 0.10 -0.04 2.79 3.02 2krsA6 ASN 30 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 2krsA6 ASN 30 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2krsA6 ASP 31 H -0.05 0.18 -0.21 -0.55 8.40 7.77 2krsA6 ASP 31 HA -0.02 0.11 0.64 -0.75 4.63 4.60 2krsA6 ASP 31 HB2 -0.13 -0.02 -0.07 -0.04 2.71 2.46 2krsA6 ASP 31 HB3 -0.17 -0.05 0.11 -0.04 2.70 2.55 2krsA6 LYS 32 H 0.01 0.17 0.19 -0.55 8.42 8.24 2krsA6 LYS 32 HA -0.01 0.19 0.61 -0.75 4.32 4.35 2krsA6 LYS 32 HB2 0.04 -0.05 0.16 -0.04 1.87 1.98 2krsA6 LYS 32 HB3 0.02 0.03 0.00 -0.04 1.79 1.81 2krsA6 LYS 32 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.39 2krsA6 LYS 32 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 2krsA6 LYS 32 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 2krsA6 LYS 32 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2krsA6 LYS 32 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2krsA6 LYS 32 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2krsA6 VAL 33 H -0.01 0.63 0.34 -0.55 8.24 8.65 2krsA6 VAL 33 HA 0.10 0.17 0.82 -0.75 4.13 4.47 2krsA6 VAL 33 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 2krsA6 VAL 33 HG13 -0.07 0.05 -0.34 -0.04 0.97 0.57 2krsA6 VAL 33 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 2krsA6 GLU 34 H 0.06 0.24 0.23 -0.55 8.60 8.58 2krsA6 GLU 34 HA 0.01 0.23 0.97 -0.75 4.29 4.76 2krsA6 GLU 34 HB2 0.02 0.01 0.07 -0.04 2.09 2.16 2krsA6 GLU 34 HB3 0.02 -0.08 0.18 -0.04 1.99 2.08 2krsA6 GLU 34 HG2 0.01 0.02 -0.32 -0.04 2.34 2.01 2krsA6 GLU 34 HG3 0.01 0.18 0.08 -0.04 2.34 2.57 2krsA6 ILE 35 H 0.01 0.30 0.18 -0.55 8.25 8.18 2krsA6 ILE 35 HA 0.03 0.26 0.79 -0.75 4.18 4.50 2krsA6 ILE 35 HB 0.02 0.04 0.04 -0.04 1.89 1.95 2krsA6 ILE 35 HG12 -0.00 0.03 -0.20 -0.04 1.49 1.28 2krsA6 ILE 35 HG13 -0.02 -0.08 -0.15 -0.04 1.21 0.92 2krsA6 ILE 35 HG23 0.12 0.01 -0.23 -0.04 0.93 0.80 2krsA6 ILE 35 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 2krsA6 ILE 36 H 0.02 0.58 0.29 -0.55 8.25 8.59 2krsA6 ILE 36 HA 0.02 0.16 0.70 -0.75 4.18 4.31 2krsA6 ILE 36 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 2krsA6 ILE 36 HG12 0.00 0.02 -0.09 -0.04 1.49 1.38 2krsA6 ILE 36 HG13 -0.00 0.04 -0.18 -0.04 1.21 1.03 2krsA6 ILE 36 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.79 2krsA6 ILE 36 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 2krsA6 LYS 37 H 0.05 0.22 0.25 -0.55 8.42 8.38 2krsA6 LYS 37 HA 0.07 0.11 0.44 -0.75 4.32 4.19 2krsA6 LYS 37 HB2 0.04 0.16 -0.30 -0.04 1.87 1.74 2krsA6 LYS 37 HB3 0.06 -0.05 -0.14 -0.04 1.79 1.63 2krsA6 LYS 37 HG2 0.05 0.03 -0.02 -0.04 1.46 1.48 2krsA6 LYS 37 HG3 0.04 0.04 0.15 -0.04 1.46 1.64 2krsA6 LYS 37 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 2krsA6 LYS 37 HD3 0.03 0.03 -0.02 -0.04 1.68 1.69 2krsA6 LYS 37 HE2 0.05 -0.02 -0.10 -0.04 2.99 2.88 2krsA6 LYS 37 HE3 0.05 -0.00 -0.15 -0.04 2.99 2.85 2krsA6 GLU 38 H 0.06 0.21 0.13 -0.55 8.60 8.45 2krsA6 GLU 38 HA 0.01 0.25 1.04 -0.75 4.29 4.84 2krsA6 GLU 38 HB2 -0.00 -0.01 -0.05 -0.04 2.09 1.99 2krsA6 GLU 38 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 2krsA6 GLU 38 HG2 -0.22 -0.18 -0.40 -0.04 2.34 1.50 2krsA6 GLU 38 HG3 -0.74 0.14 -0.51 -0.04 2.34 1.19 2krsA6 VAL 39 H 0.11 0.67 0.25 -0.55 8.24 8.71 2krsA6 VAL 39 HA 0.03 0.13 0.93 -0.75 4.13 4.47 2krsA6 VAL 39 HB 0.11 0.03 0.04 -0.04 2.12 2.25 2krsA6 VAL 39 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2krsA6 VAL 39 HG23 0.07 0.01 -0.23 -0.04 0.95 0.77 2krsA6 ASP 40 H 0.02 0.22 0.15 -0.55 8.40 8.25 2krsA6 ASP 40 HA 0.05 0.07 0.34 -0.75 4.63 4.34 2krsA6 ASP 40 HB2 0.02 -0.00 -0.06 -0.04 2.71 2.63 2krsA6 ASP 40 HB3 0.16 0.14 0.11 -0.04 2.70 3.07 2krsA6 GLY 41 H -0.02 0.07 -0.51 -0.55 8.43 7.43 2krsA6 GLY 41 HA2 -0.17 0.01 0.21 -0.51 4.01 3.54 2krsA6 GLY 41 HA3 -0.12 0.13 0.54 -0.51 4.01 4.05 2krsA6 TRP 42 H 0.23 0.42 -0.63 -0.55 7.97 7.45 2krsA6 TRP 42 HA -0.05 0.10 0.66 -0.75 4.62 4.57 2krsA6 TRP 42 HB2 -0.05 0.21 0.08 -0.04 3.23 3.42 2krsA6 TRP 42 HB3 0.13 -0.02 -0.10 -0.04 3.23 3.19 2krsA6 TRP 42 HD1 -0.07 0.23 -0.05 -0.04 7.22 7.28 2krsA6 TRP 42 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.10 2krsA6 TRP 42 HE3 0.11 0.04 -0.38 -0.04 7.59 7.33 2krsA6 TRP 42 HZ2 0.02 -0.01 -0.09 -0.04 7.44 7.32 2krsA6 TRP 42 HZ3 0.06 -0.00 -0.23 -0.04 7.13 6.91 2krsA6 TRP 42 HH2 0.03 -0.00 -0.08 -0.04 7.19 7.10 2krsA6 TYR 43 H 0.31 0.37 0.20 -0.55 8.29 8.62 2krsA6 TYR 43 HA 0.13 0.09 0.80 -0.75 4.56 4.82 2krsA6 TYR 43 HB2 0.07 0.01 0.04 -0.04 3.06 3.14 2krsA6 TYR 43 HB3 0.04 0.03 -0.15 -0.04 2.98 2.86 2krsA6 TYR 43 HD2 -0.00 0.02 -0.12 -0.04 7.15 7.00 2krsA6 TYR 43 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 2krsA6 GLU 44 H 0.15 0.61 0.38 -0.55 8.60 9.19 2krsA6 GLU 44 HA -0.51 0.28 0.87 -0.75 4.29 4.17 2krsA6 GLU 44 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2krsA6 GLU 44 HB3 -0.02 -0.28 0.32 -0.04 1.99 1.97 2krsA6 GLU 44 HG2 -0.23 -0.00 -0.09 -0.04 2.34 1.98 2krsA6 GLU 44 HG3 -0.87 0.11 0.07 -0.04 2.34 1.60 2krsA6 ILE 45 H -0.23 0.73 0.37 -0.55 8.25 8.58 2krsA6 ILE 45 HA -0.01 0.33 0.98 -0.75 4.18 4.73 2krsA6 ILE 45 HB 0.02 -0.02 -0.12 -0.04 1.89 1.73 2krsA6 ILE 45 HG12 -0.01 0.05 -0.26 -0.04 1.49 1.23 2krsA6 ILE 45 HG13 0.00 -0.01 -0.37 -0.04 1.21 0.79 2krsA6 ILE 45 HG23 0.03 -0.01 -0.51 -0.04 0.93 0.40 2krsA6 ILE 45 HD13 -0.01 -0.00 -0.30 -0.04 0.88 0.53 2krsA6 ARG 46 H 0.03 0.35 0.25 -0.55 8.46 8.54 2krsA6 ARG 46 HA 0.02 0.22 0.93 -0.75 4.34 4.76 2krsA6 ARG 46 HB2 0.00 0.01 -0.04 -0.04 1.90 1.83 2krsA6 ARG 46 HB3 0.03 -0.03 0.16 -0.04 1.80 1.91 2krsA6 ARG 46 HG2 0.00 -0.07 -0.28 -0.04 1.67 1.28 2krsA6 ARG 46 HG3 -0.00 0.02 -0.20 -0.04 1.67 1.46 2krsA6 ARG 46 HD2 -0.00 0.02 -0.08 -0.04 3.22 3.11 2krsA6 ARG 46 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.11 2krsA6 PHE 47 H 0.10 0.92 0.28 -0.55 8.34 9.09 2krsA6 PHE 47 HA -0.01 0.05 0.67 -0.75 4.62 4.57 2krsA6 PHE 47 HB2 -0.01 0.04 -0.35 -0.04 3.15 2.79 2krsA6 PHE 47 HB3 -0.00 0.04 -0.14 -0.04 3.06 2.92 2krsA6 PHE 47 HD2 -0.00 0.07 -0.03 -0.04 7.28 7.28 2krsA6 PHE 47 HE2 0.00 0.05 0.04 -0.04 7.38 7.43 2krsA6 PHE 47 HZ 0.00 -0.01 0.04 -0.04 7.32 7.31 2krsA6 ASN 48 H -1.10 0.18 0.16 -0.55 8.53 7.23 2krsA6 ASN 48 HA -0.40 0.04 0.34 -0.75 4.76 3.99 2krsA6 ASN 48 HB2 -0.12 -0.02 -0.04 -0.04 2.88 2.65 2krsA6 ASN 48 HB3 0.01 0.24 0.02 -0.04 2.79 3.02 2krsA6 ASN 48 HD21 0.03 0.05 0.06 -0.04 7.03 7.13 2krsA6 ASN 48 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 2krsA6 GLY 49 H -0.16 0.01 -0.30 -0.55 8.43 7.43 2krsA6 GLY 49 HA2 -0.06 -0.02 0.22 -0.51 4.01 3.64 2krsA6 GLY 49 HA3 -0.06 0.09 0.42 -0.51 4.01 3.95 2krsA6 LYS 50 H -0.02 0.31 -0.47 -0.55 8.42 7.69 2krsA6 LYS 50 HA -0.00 0.08 0.74 -0.75 4.32 4.38 2krsA6 LYS 50 HB2 0.02 0.04 0.05 -0.04 1.87 1.93 2krsA6 LYS 50 HB3 0.01 0.04 -0.11 -0.04 1.79 1.68 2krsA6 LYS 50 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 2krsA6 LYS 50 HG3 0.06 0.02 -0.08 -0.04 1.46 1.42 2krsA6 LYS 50 HD2 0.06 -0.07 -0.06 -0.04 1.69 1.57 2krsA6 LYS 50 HD3 0.04 0.00 -0.08 -0.04 1.68 1.60 2krsA6 LYS 50 HE2 0.01 0.10 -0.02 -0.04 2.99 3.04 2krsA6 LYS 50 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2krsA6 VAL 51 H 0.00 0.11 0.17 -0.55 8.24 7.97 2krsA6 VAL 51 HA -0.03 0.18 0.82 -0.75 4.13 4.34 2krsA6 VAL 51 HB -0.02 0.01 0.06 -0.04 2.12 2.13 2krsA6 VAL 51 HG13 -0.14 0.01 0.05 -0.04 0.97 0.85 2krsA6 VAL 51 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.89 2krsA6 GLY 52 H -0.18 0.51 0.41 -0.55 8.43 8.63 2krsA6 GLY 52 HA2 0.03 0.15 0.52 -0.51 4.01 4.20 2krsA6 GLY 52 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 2krsA6 TYR 53 H 0.18 0.60 0.33 -0.55 8.29 8.85 2krsA6 TYR 53 HA 0.15 0.36 0.95 -0.75 4.56 5.27 2krsA6 TYR 53 HB2 -0.10 0.02 -0.16 -0.04 3.06 2.77 2krsA6 TYR 53 HB3 0.24 -0.06 -0.15 -0.04 2.98 2.96 2krsA6 TYR 53 HD2 0.01 0.01 -0.57 -0.04 7.15 6.56 2krsA6 TYR 53 HE2 -0.04 0.09 -0.15 -0.04 6.85 6.71 2krsA6 ALA 54 H 0.45 0.43 0.23 -0.55 8.40 8.97 2krsA6 ALA 54 HA 0.37 0.15 0.82 -0.75 4.34 4.92 2krsA6 ALA 54 HB3 0.14 0.03 -0.12 -0.04 1.41 1.41 2krsA6 SER 55 H 0.16 0.17 0.12 -0.55 8.46 8.36 2krsA6 SER 55 HA -0.94 0.08 0.47 -0.75 4.49 3.35 2krsA6 SER 55 HB2 -0.15 0.08 0.13 -0.04 3.95 3.96 2krsA6 SER 55 HB3 0.12 0.01 0.14 -0.04 3.93 4.15 2krsA6 LYS 56 H -0.41 0.17 0.23 -0.55 8.42 7.86 2krsA6 LYS 56 HA 0.20 0.14 0.47 -0.75 4.32 4.37 2krsA6 LYS 56 HB2 0.11 0.05 0.09 -0.04 1.87 2.07 2krsA6 LYS 56 HB3 -0.07 0.23 0.21 -0.04 1.79 2.12 2krsA6 LYS 56 HG2 -0.28 -0.14 0.18 -0.04 1.46 1.19 2krsA6 LYS 56 HG3 -0.11 0.03 -0.06 -0.04 1.46 1.28 2krsA6 LYS 56 HD2 -0.08 0.02 0.02 -0.04 1.69 1.60 2krsA6 LYS 56 HD3 -0.20 0.09 0.07 -0.04 1.68 1.61 2krsA6 LYS 56 HE2 -0.18 -0.03 0.03 -0.04 2.99 2.77 2krsA6 LYS 56 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.85 2krsA6 SER 57 H -0.10 -0.01 -0.10 -0.55 8.46 7.70 2krsA6 SER 57 HA -0.14 0.13 0.41 -0.75 4.49 4.15 2krsA6 SER 57 HB2 -0.13 -0.00 0.10 -0.04 3.95 3.88 2krsA6 SER 57 HB3 -0.13 -0.08 0.06 -0.04 3.93 3.73 2krsA6 TYR 58 H 0.16 -0.01 -0.30 -0.55 8.29 7.59 2krsA6 TYR 58 HA -0.04 0.23 0.66 -0.75 4.56 4.66 2krsA6 TYR 58 HB2 -0.02 -0.05 0.03 -0.04 3.06 2.97 2krsA6 TYR 58 HB3 -0.02 0.06 0.13 -0.04 2.98 3.10 2krsA6 TYR 58 HD2 -0.03 0.03 0.10 -0.04 7.15 7.20 2krsA6 TYR 58 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 2krsA6 ILE 59 H 0.00 0.22 -0.71 -0.55 8.25 7.21 2krsA6 ILE 59 HA -0.04 0.10 0.93 -0.75 4.18 4.42 2krsA6 ILE 59 HB -0.02 -0.00 0.06 -0.04 1.89 1.88 2krsA6 ILE 59 HG12 0.07 -0.11 -0.47 -0.04 1.49 0.93 2krsA6 ILE 59 HG13 0.10 -0.07 -0.35 -0.04 1.21 0.85 2krsA6 ILE 59 HG23 -0.24 -0.02 -0.26 -0.04 0.93 0.36 2krsA6 ILE 59 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 2krsA6 THR 60 H -0.09 0.49 0.20 -0.55 8.28 8.34 2krsA6 THR 60 HA -0.11 0.15 0.91 -0.75 4.39 4.58 2krsA6 THR 60 HB -0.06 -0.00 0.04 -0.04 4.32 4.25 2krsA6 THR 60 HG23 -0.06 0.00 -0.13 -0.04 1.22 0.99 2krsA6 ILE 61 H -0.13 0.17 0.10 -0.55 8.25 7.84 2krsA6 ILE 61 HA -0.13 0.01 0.57 -0.75 4.18 3.88 2krsA6 ILE 61 HB -0.08 -0.01 0.07 -0.04 1.89 1.82 2krsA6 ILE 61 HG12 -0.26 0.00 -0.09 -0.04 1.49 1.10 2krsA6 ILE 61 HG13 -0.33 -0.01 -0.07 -0.04 1.21 0.76 2krsA6 ILE 61 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 2krsA6 ILE 61 HD13 -0.05 0.00 -0.04 -0.04 0.88 0.74 2krsA6 VAL 62 H -0.06 0.19 0.18 -0.55 8.24 8.00 2krsA6 VAL 62 HA -0.03 0.02 0.44 -0.75 4.13 3.80 2krsA6 VAL 62 HB -0.03 0.02 0.15 -0.04 2.12 2.22 2krsA6 VAL 62 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2krsA6 VAL 62 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 2krsA6 ASN 63 H -0.02 0.11 0.13 -0.55 8.53 8.20 2krsA6 ASN 63 HA -0.01 -0.02 0.26 -0.75 4.76 4.23 2krsA6 ASN 63 HB2 -0.00 0.01 -0.04 -0.04 2.88 2.80 2krsA6 ASN 63 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 2krsA6 ASN 63 HD21 -0.01 -0.00 0.04 -0.04 7.03 7.01 2krsA6 ASN 63 HD22 -0.01 0.12 0.23 -0.04 7.74 8.04 2krsA6 GLU 64 H -0.01 0.06 0.14 -0.55 8.60 8.24 2krsA6 GLU 64 HA -0.00 0.12 0.46 -0.75 4.29 4.11 2krsA6 GLU 64 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 2krsA6 GLU 64 HB3 0.01 -0.15 0.23 -0.04 1.99 2.03 2krsA6 GLU 64 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 2krsA6 GLU 64 HG3 0.01 0.06 0.04 -0.04 2.34 2.40 2krsA6 GLY 65 H 0.02 0.13 0.09 -0.55 8.43 8.12 2krsA6 GLY 65 HA2 0.02 0.14 0.75 -0.51 4.01 4.41 2krsA6 GLY 65 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 2krsA6 SER 66 H 0.02 0.31 0.14 -0.55 8.46 8.38 2krsA6 SER 66 HA 0.02 0.17 0.56 -0.75 4.49 4.49 2krsA6 SER 66 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2krsA6 SER 66 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2krsA6 LEU 67 H 0.03 -0.02 -0.19 -0.55 8.37 7.64 2krsA6 LEU 67 HA 0.02 0.22 0.69 -0.75 4.35 4.52 2krsA6 LEU 67 HB2 0.02 0.01 0.04 -0.04 1.64 1.67 2krsA6 LEU 67 HB3 0.01 0.03 0.03 -0.04 1.64 1.68 2krsA6 LEU 67 HG 0.03 -0.07 -0.01 -0.04 1.64 1.55 2krsA6 LEU 67 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 2krsA6 LEU 67 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2krsA6 GLU 68 H 0.06 0.03 -0.44 -0.55 8.60 7.70 2krsA6 GLU 68 HA 0.09 -0.00 0.40 -0.75 4.29 4.03 2krsA6 GLU 68 HB2 0.09 0.17 0.05 -0.04 2.09 2.36 2krsA6 GLU 68 HB3 0.17 0.04 0.02 -0.04 1.99 2.17 2krsA6 GLU 68 HG2 0.08 0.01 0.01 -0.04 2.34 2.40 2krsA6 GLU 68 HG3 0.06 -0.18 0.00 -0.04 2.34 2.19 2krsA6 HIS 69 H 0.14 0.05 0.04 -0.55 8.41 8.09 2krsA6 HIS 69 HA 0.07 0.20 0.51 -0.75 4.63 4.66 2krsA6 HIS 69 HB2 0.03 0.18 -0.26 -0.04 3.26 3.17 2krsA6 HIS 69 HB3 0.04 -0.06 0.10 -0.04 3.20 3.24 2krsA6 HIS 69 HD2 0.02 0.10 0.05 -0.04 6.97 7.09 2krsA6 HIS 69 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 2krsA6 HIS 70 H 0.08 0.13 0.09 -0.55 8.41 8.15 2krsA6 HIS 70 HA -0.11 0.03 0.30 -0.75 4.63 4.10 2krsA6 HIS 70 HB2 -0.06 0.02 0.01 -0.04 3.26 3.19 2krsA6 HIS 70 HB3 -0.28 0.11 -0.02 -0.04 3.20 2.97 2krsA6 HIS 70 HD2 0.00 0.03 0.01 -0.04 6.97 6.96 2krsA6 HIS 70 HE1 0.01 0.04 0.04 -0.04 7.75 7.79 2krsA6 HIS 71 H -0.26 0.04 0.21 -0.55 8.41 7.85 2krsA6 HIS 71 HA -0.08 -0.05 0.38 -0.75 4.63 4.13 2krsA6 HIS 71 HB2 -0.12 0.13 -0.19 -0.04 3.26 3.04 2krsA6 HIS 71 HB3 -0.06 -0.04 0.05 -0.04 3.20 3.11 2krsA6 HIS 71 HD2 0.06 -0.02 0.05 -0.04 6.97 7.02 2krsA6 HIS 71 HE1 0.04 -0.05 0.01 -0.04 7.75 7.71 2krsA6 HIS 72 H -0.28 0.04 0.01 -0.55 8.41 7.64 2krsA6 HIS 72 HA -0.11 0.19 0.70 -0.75 4.63 4.67 2krsA6 HIS 72 HB2 -0.29 -0.04 -0.02 -0.04 3.26 2.87 2krsA6 HIS 72 HB3 -0.07 -0.03 0.05 -0.04 3.20 3.10 2krsA6 HIS 72 HD2 -0.00 0.03 -0.19 -0.04 6.97 6.76 2krsA6 HIS 72 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2krsA6 HIS 73 H 0.26 0.27 0.14 -0.55 8.41 8.54 2krsA6 HIS 73 HA 0.08 0.11 0.88 -0.75 4.63 4.95 2krsA6 HIS 73 HB2 -0.00 0.05 -0.09 -0.04 3.26 3.18 2krsA6 HIS 73 HB3 -0.00 0.04 0.13 -0.04 3.20 3.31 2krsA6 HIS 73 HD2 -0.08 0.03 -0.10 -0.04 6.97 6.77 2krsA6 HIS 73 HE1 -0.15 0.01 -0.01 -0.04 7.75 7.55 2krsA6 HIS 74 H -0.16 0.18 0.02 -0.55 8.41 7.91 2krsA6 HIS 74 HA -0.11 0.17 0.38 -0.75 4.63 4.31 2krsA6 HIS 74 HB2 -0.14 0.03 0.05 -0.04 3.26 3.17 2krsA6 HIS 74 HB3 -0.18 0.02 0.01 -0.04 3.20 3.00 2krsA6 HIS 74 HD2 -0.11 0.01 0.02 -0.04 6.97 6.85 2krsA6 HIS 74 HE1 -0.05 0.01 0.03 -0.04 7.75 7.70