============================================================================= 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 -3.017 -9.478 9.368 -99.200 -91.000 TRP 42 1.040 4.510 -4.037 6.640 -99.200 -91.000 TRP6 42 1.020 3.818 -5.147 4.640 -99.200 -91.000 TYR 43 0.840 5.512 4.157 3.760 -99.200 -91.000 PHE 47 1.000 -7.540 2.259 -5.111 -99.200 -91.000 TYR 53 0.840 -1.706 -0.908 7.769 -99.200 -91.000 TYR 58 0.840 7.334 -4.908 -4.877 -99.200 -91.000 HIS 69 0.900 7.469 25.422 2.972 -99.200 -91.000 HIS 70 0.900 11.440 27.892 -2.083 -99.200 -91.000 HIS 71 0.900 14.257 30.143 4.459 -99.200 -91.000 HIS 72 0.900 21.316 29.715 2.588 -99.200 -91.000 HIS 73 0.900 17.726 27.301 -4.002 -99.200 -91.000 HIS 74 0.900 24.381 23.083 -6.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA17 MET 1 HA -0.02 -0.10 0.23 -0.75 4.52 3.88 2krsA17 MET 1 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.14 2krsA17 MET 1 HB3 -0.01 0.05 0.04 -0.04 2.03 2.07 2krsA17 MET 1 HG2 -0.05 -0.04 -0.34 -0.04 2.63 2.17 2krsA17 MET 1 HG3 -0.03 -0.02 -0.02 -0.04 2.56 2.44 2krsA17 MET 1 HE3 -0.01 0.00 -0.16 -0.04 2.10 1.89 2krsA17 GLN 2 H -0.03 0.13 0.13 -0.55 8.47 8.16 2krsA17 GLN 2 HA -0.03 0.11 1.10 -0.75 4.36 4.78 2krsA17 GLN 2 HB2 -0.02 -0.07 0.12 -0.04 2.15 2.14 2krsA17 GLN 2 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 2krsA17 GLN 2 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.35 2krsA17 GLN 2 HG3 -0.01 -0.00 -0.33 -0.04 2.39 2.01 2krsA17 GLN 2 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.90 2krsA17 GLN 2 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.57 2krsA17 GLY 3 H -0.05 0.28 0.22 -0.55 8.43 8.33 2krsA17 GLY 3 HA2 -0.10 0.03 0.76 -0.51 4.01 4.19 2krsA17 GLY 3 HA3 -0.14 0.00 0.21 -0.51 4.01 3.57 2krsA17 VAL 4 H -0.07 0.43 0.22 -0.55 8.24 8.27 2krsA17 VAL 4 HA -0.02 0.21 0.89 -0.75 4.13 4.45 2krsA17 VAL 4 HB -0.03 0.04 0.08 -0.04 2.12 2.17 2krsA17 VAL 4 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.67 2krsA17 VAL 4 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2krsA17 VAL 5 H -0.02 0.48 0.12 -0.55 8.24 8.27 2krsA17 VAL 5 HA 0.00 0.11 0.71 -0.75 4.13 4.20 2krsA17 VAL 5 HB -0.02 -0.00 0.13 -0.04 2.12 2.19 2krsA17 VAL 5 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.66 2krsA17 VAL 5 HG23 -0.03 0.06 -0.10 -0.04 0.95 0.84 2krsA17 LYS 6 H 0.04 0.71 0.30 -0.55 8.42 8.92 2krsA17 LYS 6 HA 0.02 -0.02 0.94 -0.75 4.32 4.50 2krsA17 LYS 6 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 2krsA17 LYS 6 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.75 2krsA17 LYS 6 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 2krsA17 LYS 6 HG3 -0.01 -0.00 -0.55 -0.04 1.46 0.86 2krsA17 LYS 6 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.57 2krsA17 LYS 6 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.57 2krsA17 LYS 6 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2krsA17 LYS 6 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.84 2krsA17 VAL 7 H 0.03 0.19 0.12 -0.55 8.24 8.03 2krsA17 VAL 7 HA 0.17 0.13 0.78 -0.75 4.13 4.46 2krsA17 VAL 7 HB 0.09 0.05 -0.19 -0.04 2.12 2.03 2krsA17 VAL 7 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.77 2krsA17 VAL 7 HG23 -0.07 -0.02 -0.29 -0.04 0.95 0.53 2krsA17 ASN 8 H 0.10 0.14 0.11 -0.55 8.53 8.33 2krsA17 ASN 8 HA 0.02 0.09 0.45 -0.75 4.76 4.57 2krsA17 ASN 8 HB2 0.02 0.03 0.03 -0.04 2.88 2.92 2krsA17 ASN 8 HB3 0.04 0.02 0.11 -0.04 2.79 2.92 2krsA17 ASN 8 HD21 0.07 0.04 0.05 -0.04 7.03 7.15 2krsA17 ASN 8 HD22 0.12 0.01 0.04 -0.04 7.74 7.87 2krsA17 SER 9 H 0.00 -0.03 -0.19 -0.55 8.46 7.70 2krsA17 SER 9 HA -0.01 0.23 0.81 -0.75 4.49 4.76 2krsA17 SER 9 HB2 -0.04 0.08 0.12 -0.04 3.95 4.07 2krsA17 SER 9 HB3 -0.02 -0.04 0.19 -0.04 3.93 4.02 2krsA17 ALA 10 H -0.05 0.10 0.13 -0.55 8.40 8.04 2krsA17 ALA 10 HA -0.06 0.23 0.76 -0.75 4.34 4.51 2krsA17 ALA 10 HB3 -0.05 0.00 0.02 -0.04 1.41 1.35 2krsA17 LEU 11 H -0.09 0.80 0.34 -0.55 8.37 8.86 2krsA17 LEU 11 HA -0.25 0.10 0.89 -0.75 4.35 4.33 2krsA17 LEU 11 HB2 -0.17 0.00 -0.12 -0.04 1.64 1.31 2krsA17 LEU 11 HB3 -0.09 0.02 0.01 -0.04 1.64 1.54 2krsA17 LEU 11 HG -0.06 0.10 -0.37 -0.04 1.64 1.27 2krsA17 LEU 11 HD13 -0.43 -0.05 0.05 -0.04 0.93 0.46 2krsA17 LEU 11 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 2krsA17 ASN 12 H -0.11 0.13 0.16 -0.55 8.53 8.16 2krsA17 ASN 12 HA -0.02 0.19 0.80 -0.75 4.76 4.97 2krsA17 ASN 12 HB2 0.00 -0.06 0.15 -0.04 2.88 2.93 2krsA17 ASN 12 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 2krsA17 ASN 12 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 2krsA17 ASN 12 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2krsA17 MET 13 H 0.01 0.52 0.26 -0.55 8.47 8.71 2krsA17 MET 13 HA 0.10 0.12 0.84 -0.75 4.52 4.82 2krsA17 MET 13 HB2 -0.02 -0.02 -0.17 -0.04 2.15 1.91 2krsA17 MET 13 HB3 0.01 -0.09 -0.09 -0.04 2.03 1.82 2krsA17 MET 13 HG2 0.06 0.10 -0.13 -0.04 2.63 2.62 2krsA17 MET 13 HG3 0.07 0.07 -0.04 -0.04 2.56 2.62 2krsA17 MET 13 HE3 0.04 -0.01 -0.25 -0.04 2.10 1.84 2krsA17 ARG 14 H 0.15 0.53 0.33 -0.55 8.46 8.91 2krsA17 ARG 14 HA 0.03 0.29 1.01 -0.75 4.34 4.92 2krsA17 ARG 14 HB2 -0.05 0.03 0.05 -0.04 1.90 1.89 2krsA17 ARG 14 HB3 -0.09 -0.01 0.12 -0.04 1.80 1.78 2krsA17 ARG 14 HG2 0.07 0.11 -0.35 -0.04 1.67 1.46 2krsA17 ARG 14 HG3 0.18 -0.02 -0.27 -0.04 1.67 1.51 2krsA17 ARG 14 HD2 -0.21 0.01 -0.16 -0.04 3.22 2.81 2krsA17 ARG 14 HD3 0.05 -0.02 -0.16 -0.04 3.22 3.04 2krsA17 SER 15 H -0.04 0.30 0.17 -0.55 8.46 8.34 2krsA17 SER 15 HA 0.00 0.11 0.61 -0.75 4.49 4.46 2krsA17 SER 15 HB2 -0.08 0.04 0.14 -0.04 3.95 4.01 2krsA17 SER 15 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 2krsA17 GLY 16 H -0.37 0.10 -0.21 -0.55 8.43 7.40 2krsA17 GLY 16 HA2 -0.75 0.15 0.38 -0.51 4.01 3.28 2krsA17 GLY 16 HA3 -0.98 0.06 0.22 -0.51 4.01 2.81 2krsA17 PRO 17 HA -2.47 0.07 0.48 -0.51 4.44 2.01 2krsA17 PRO 17 HB2 -0.49 0.03 0.18 -0.04 2.28 1.96 2krsA17 PRO 17 HB3 -0.79 0.08 0.06 -0.04 2.02 1.33 2krsA17 PRO 17 HG2 -0.31 0.03 0.08 -0.04 2.03 1.79 2krsA17 PRO 17 HG3 -0.45 0.06 0.01 -0.04 2.03 1.61 2krsA17 PRO 17 HD2 -0.51 0.12 0.06 -0.04 3.68 3.31 2krsA17 PRO 17 HD3 -0.92 0.16 0.13 -0.04 3.65 2.97 2krsA17 GLY 18 H -0.87 0.42 -0.01 -0.55 8.43 7.42 2krsA17 GLY 18 HA2 -0.10 0.03 0.39 -0.51 4.01 3.82 2krsA17 GLY 18 HA3 -0.05 0.12 0.40 -0.51 4.01 3.97 2krsA17 SER 19 H 0.03 0.23 0.13 -0.55 8.46 8.30 2krsA17 SER 19 HA 0.05 0.10 0.41 -0.75 4.49 4.29 2krsA17 SER 19 HB2 0.10 0.01 0.12 -0.04 3.95 4.14 2krsA17 SER 19 HB3 0.04 0.05 0.01 -0.04 3.93 3.98 2krsA17 ASN 20 H -0.05 -0.00 -0.43 -0.55 8.53 7.50 2krsA17 ASN 20 HA -0.08 0.10 0.34 -0.75 4.76 4.37 2krsA17 ASN 20 HB2 -0.21 0.07 -0.01 -0.04 2.88 2.69 2krsA17 ASN 20 HB3 -0.13 -0.02 0.04 -0.04 2.79 2.64 2krsA17 ASN 20 HD21 -0.33 0.02 -0.07 -0.04 7.03 6.61 2krsA17 ASN 20 HD22 -0.65 0.03 -0.10 -0.04 7.74 6.98 2krsA17 TYR 21 H -0.02 0.18 -0.36 -0.55 8.29 7.54 2krsA17 TYR 21 HA -0.05 0.05 0.36 -0.75 4.56 4.17 2krsA17 TYR 21 HB2 -0.12 0.10 0.11 -0.04 3.06 3.10 2krsA17 TYR 21 HB3 -0.06 -0.03 0.03 -0.04 2.98 2.87 2krsA17 TYR 21 HD2 -0.14 0.09 -0.08 -0.04 7.15 6.98 2krsA17 TYR 21 HE2 -0.13 0.03 -0.15 -0.04 6.85 6.56 2krsA17 GLY 22 H 0.07 0.02 -0.38 -0.55 8.43 7.59 2krsA17 GLY 22 HA2 0.03 0.03 0.31 -0.51 4.01 3.88 2krsA17 GLY 22 HA3 0.03 0.19 0.57 -0.51 4.01 4.29 2krsA17 VAL 23 H 0.03 0.11 0.15 -0.55 8.24 7.98 2krsA17 VAL 23 HA 0.04 0.29 0.78 -0.75 4.13 4.48 2krsA17 VAL 23 HB 0.03 -0.07 0.09 -0.04 2.12 2.13 2krsA17 VAL 23 HG13 0.01 -0.01 0.09 -0.04 0.97 1.03 2krsA17 VAL 23 HG23 0.01 -0.04 0.11 -0.04 0.95 0.99 2krsA17 ILE 24 H 0.03 0.51 0.34 -0.55 8.25 8.58 2krsA17 ILE 24 HA 0.02 0.18 0.79 -0.75 4.18 4.42 2krsA17 ILE 24 HB 0.03 -0.00 0.09 -0.04 1.89 1.96 2krsA17 ILE 24 HG12 0.03 0.01 -0.10 -0.04 1.49 1.38 2krsA17 ILE 24 HG13 0.03 -0.00 -0.28 -0.04 1.21 0.92 2krsA17 ILE 24 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 2krsA17 ILE 24 HD13 0.03 0.00 -0.16 -0.04 0.88 0.70 2krsA17 GLY 25 H 0.02 0.20 0.13 -0.55 8.43 8.22 2krsA17 GLY 25 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 2krsA17 GLY 25 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 2krsA17 THR 26 H -0.03 0.25 0.18 -0.55 8.28 8.13 2krsA17 THR 26 HA -0.05 0.20 1.00 -0.75 4.39 4.80 2krsA17 THR 26 HB -0.04 0.01 -0.01 -0.04 4.32 4.23 2krsA17 THR 26 HG23 -0.02 -0.00 -0.24 -0.04 1.22 0.91 2krsA17 LEU 27 H -0.08 0.82 0.37 -0.55 8.37 8.93 2krsA17 LEU 27 HA -0.19 0.15 0.89 -0.75 4.35 4.44 2krsA17 LEU 27 HB2 -0.10 -0.03 -0.04 -0.04 1.64 1.43 2krsA17 LEU 27 HB3 -0.17 0.08 -0.02 -0.04 1.64 1.49 2krsA17 LEU 27 HG -0.14 -0.11 -0.53 -0.04 1.64 0.82 2krsA17 LEU 27 HD13 -0.10 -0.00 -0.22 -0.04 0.93 0.57 2krsA17 LEU 27 HD23 -0.51 0.07 -0.10 -0.04 0.89 0.31 2krsA17 ARG 28 H -0.12 0.17 0.17 -0.55 8.46 8.13 2krsA17 ARG 28 HA -0.05 0.16 0.88 -0.75 4.34 4.57 2krsA17 ARG 28 HB2 -0.03 0.02 0.08 -0.04 1.90 1.92 2krsA17 ARG 28 HB3 -0.02 0.05 0.10 -0.04 1.80 1.89 2krsA17 ARG 28 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.56 2krsA17 ARG 28 HG3 -0.05 -0.09 -0.20 -0.04 1.67 1.30 2krsA17 ARG 28 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2krsA17 ARG 28 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2krsA17 ASN 29 H -0.02 0.18 0.15 -0.55 8.53 8.29 2krsA17 ASN 29 HA -0.01 0.12 0.34 -0.75 4.76 4.45 2krsA17 ASN 29 HB2 0.00 -0.05 0.27 -0.04 2.88 3.07 2krsA17 ASN 29 HB3 0.00 0.12 0.26 -0.04 2.79 3.13 2krsA17 ASN 29 HD21 0.01 0.07 0.06 -0.04 7.03 7.12 2krsA17 ASN 29 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 2krsA17 ASN 30 H -0.00 0.47 0.35 -0.55 8.53 8.80 2krsA17 ASN 30 HA -0.00 -0.00 0.33 -0.75 4.76 4.34 2krsA17 ASN 30 HB2 0.00 0.20 -0.12 -0.04 2.88 2.92 2krsA17 ASN 30 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 2krsA17 ASN 30 HD21 0.00 0.04 -0.13 -0.04 7.03 6.90 2krsA17 ASN 30 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.65 2krsA17 ASP 31 H -0.01 0.11 -0.77 -0.55 8.40 7.18 2krsA17 ASP 31 HA 0.02 0.06 0.65 -0.75 4.63 4.61 2krsA17 ASP 31 HB2 -0.04 0.12 0.03 -0.04 2.71 2.77 2krsA17 ASP 31 HB3 -0.05 -0.07 0.12 -0.04 2.70 2.65 2krsA17 LYS 32 H 0.04 0.16 0.22 -0.55 8.42 8.29 2krsA17 LYS 32 HA 0.01 0.12 0.62 -0.75 4.32 4.31 2krsA17 LYS 32 HB2 0.04 -0.04 0.15 -0.04 1.87 1.98 2krsA17 LYS 32 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 2krsA17 LYS 32 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 2krsA17 LYS 32 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 2krsA17 LYS 32 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2krsA17 LYS 32 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2krsA17 LYS 32 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2krsA17 LYS 32 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2krsA17 VAL 33 H 0.01 0.61 0.35 -0.55 8.24 8.65 2krsA17 VAL 33 HA 0.10 0.16 0.82 -0.75 4.13 4.46 2krsA17 VAL 33 HB 0.06 -0.05 -0.05 -0.04 2.12 2.03 2krsA17 VAL 33 HG13 0.06 0.05 -0.34 -0.04 0.97 0.69 2krsA17 VAL 33 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 2krsA17 GLU 34 H 0.05 0.22 0.21 -0.55 8.60 8.53 2krsA17 GLU 34 HA -0.00 0.18 0.99 -0.75 4.29 4.70 2krsA17 GLU 34 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 2krsA17 GLU 34 HB3 0.01 -0.06 0.22 -0.04 1.99 2.11 2krsA17 GLU 34 HG2 -0.00 0.03 -0.31 -0.04 2.34 2.02 2krsA17 GLU 34 HG3 -0.00 0.14 0.05 -0.04 2.34 2.48 2krsA17 ILE 35 H -0.02 0.28 0.24 -0.55 8.25 8.21 2krsA17 ILE 35 HA 0.01 0.29 0.80 -0.75 4.18 4.52 2krsA17 ILE 35 HB -0.03 0.08 0.02 -0.04 1.89 1.92 2krsA17 ILE 35 HG12 -0.07 0.02 -0.23 -0.04 1.49 1.18 2krsA17 ILE 35 HG13 -0.07 -0.10 -0.18 -0.04 1.21 0.81 2krsA17 ILE 35 HG23 0.09 0.01 -0.23 -0.04 0.93 0.76 2krsA17 ILE 35 HD13 -0.32 -0.00 -0.18 -0.04 0.88 0.34 2krsA17 ILE 36 H 0.01 0.58 0.34 -0.55 8.25 8.63 2krsA17 ILE 36 HA 0.01 0.16 0.71 -0.75 4.18 4.32 2krsA17 ILE 36 HB -0.01 -0.02 0.10 -0.04 1.89 1.91 2krsA17 ILE 36 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 2krsA17 ILE 36 HG13 -0.00 0.03 -0.09 -0.04 1.21 1.10 2krsA17 ILE 36 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2krsA17 ILE 36 HD13 -0.02 0.00 -0.20 -0.04 0.88 0.63 2krsA17 LYS 37 H 0.06 0.20 0.24 -0.55 8.42 8.38 2krsA17 LYS 37 HA 0.09 0.11 0.41 -0.75 4.32 4.18 2krsA17 LYS 37 HB2 0.08 -0.01 0.04 -0.04 1.87 1.94 2krsA17 LYS 37 HB3 0.06 0.23 -0.08 -0.04 1.79 1.96 2krsA17 LYS 37 HG2 0.05 -0.08 -0.18 -0.04 1.46 1.21 2krsA17 LYS 37 HG3 0.12 -0.04 -0.27 -0.04 1.46 1.23 2krsA17 LYS 37 HD2 0.07 0.01 -0.12 -0.04 1.69 1.61 2krsA17 LYS 37 HD3 0.05 0.05 -0.12 -0.04 1.68 1.62 2krsA17 LYS 37 HE2 0.07 0.01 -0.07 -0.04 2.99 2.96 2krsA17 LYS 37 HE3 0.06 -0.00 -0.09 -0.04 2.99 2.92 2krsA17 GLU 38 H 0.10 0.22 0.13 -0.55 8.60 8.50 2krsA17 GLU 38 HA 0.10 0.27 1.05 -0.75 4.29 4.96 2krsA17 GLU 38 HB2 0.10 -0.01 -0.09 -0.04 2.09 2.05 2krsA17 GLU 38 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 2krsA17 GLU 38 HG2 -0.18 -0.19 -0.43 -0.04 2.34 1.51 2krsA17 GLU 38 HG3 -0.65 0.12 -0.58 -0.04 2.34 1.18 2krsA17 VAL 39 H 0.17 0.74 0.25 -0.55 8.24 8.85 2krsA17 VAL 39 HA 0.05 0.14 0.93 -0.75 4.13 4.50 2krsA17 VAL 39 HB 0.09 0.02 0.04 -0.04 2.12 2.23 2krsA17 VAL 39 HG13 -0.00 -0.00 -0.07 -0.04 0.97 0.86 2krsA17 VAL 39 HG23 0.12 0.03 -0.25 -0.04 0.95 0.80 2krsA17 ASP 40 H 0.04 0.23 0.15 -0.55 8.40 8.27 2krsA17 ASP 40 HA 0.06 0.07 0.34 -0.75 4.63 4.35 2krsA17 ASP 40 HB2 0.04 0.00 -0.05 -0.04 2.71 2.65 2krsA17 ASP 40 HB3 0.18 0.14 0.09 -0.04 2.70 3.07 2krsA17 GLY 41 H 0.00 0.06 -0.55 -0.55 8.43 7.40 2krsA17 GLY 41 HA2 -0.17 0.02 0.19 -0.51 4.01 3.54 2krsA17 GLY 41 HA3 -0.13 0.13 0.54 -0.51 4.01 4.05 2krsA17 TRP 42 H 0.25 0.50 -0.56 -0.55 7.97 7.61 2krsA17 TRP 42 HA -0.04 0.08 0.68 -0.75 4.62 4.58 2krsA17 TRP 42 HB2 -0.05 0.20 0.09 -0.04 3.23 3.44 2krsA17 TRP 42 HB3 0.15 -0.02 -0.11 -0.04 3.23 3.21 2krsA17 TRP 42 HD1 -0.06 0.22 -0.07 -0.04 7.22 7.27 2krsA17 TRP 42 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.12 2krsA17 TRP 42 HE3 0.12 0.05 -0.37 -0.04 7.59 7.35 2krsA17 TRP 42 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 2krsA17 TRP 42 HZ3 0.08 -0.04 -0.20 -0.04 7.13 6.93 2krsA17 TRP 42 HH2 0.06 0.00 -0.07 -0.04 7.19 7.14 2krsA17 TYR 43 H 0.26 0.39 0.21 -0.55 8.29 8.60 2krsA17 TYR 43 HA 0.14 0.11 0.79 -0.75 4.56 4.84 2krsA17 TYR 43 HB2 0.07 0.03 0.01 -0.04 3.06 3.14 2krsA17 TYR 43 HB3 0.05 0.02 -0.19 -0.04 2.98 2.82 2krsA17 TYR 43 HD2 0.01 0.01 -0.13 -0.04 7.15 6.99 2krsA17 TYR 43 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 2krsA17 GLU 44 H 0.19 0.56 0.35 -0.55 8.60 9.16 2krsA17 GLU 44 HA -0.58 0.25 0.91 -0.75 4.29 4.12 2krsA17 GLU 44 HB2 -0.07 0.02 0.13 -0.04 2.09 2.13 2krsA17 GLU 44 HB3 -0.07 -0.27 0.29 -0.04 1.99 1.90 2krsA17 GLU 44 HG2 -1.35 0.10 0.02 -0.04 2.34 1.06 2krsA17 GLU 44 HG3 -0.23 -0.05 -0.03 -0.04 2.34 1.99 2krsA17 ILE 45 H -0.17 0.52 0.30 -0.55 8.25 8.34 2krsA17 ILE 45 HA -0.01 0.38 1.00 -0.75 4.18 4.80 2krsA17 ILE 45 HB 0.04 -0.03 -0.11 -0.04 1.89 1.74 2krsA17 ILE 45 HG12 0.02 0.03 -0.20 -0.04 1.49 1.30 2krsA17 ILE 45 HG13 0.02 -0.01 -0.34 -0.04 1.21 0.83 2krsA17 ILE 45 HG23 0.03 -0.00 -0.46 -0.04 0.93 0.45 2krsA17 ILE 45 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.58 2krsA17 ARG 46 H 0.03 0.32 0.26 -0.55 8.46 8.51 2krsA17 ARG 46 HA 0.02 0.38 1.07 -0.75 4.34 5.05 2krsA17 ARG 46 HB2 -0.01 0.01 -0.02 -0.04 1.90 1.83 2krsA17 ARG 46 HB3 0.00 -0.05 0.16 -0.04 1.80 1.88 2krsA17 ARG 46 HG2 -0.01 -0.18 -0.27 -0.04 1.67 1.16 2krsA17 ARG 46 HG3 -0.01 0.20 -0.16 -0.04 1.67 1.66 2krsA17 ARG 46 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.10 2krsA17 ARG 46 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 2krsA17 PHE 47 H 0.11 0.64 0.19 -0.55 8.34 8.74 2krsA17 PHE 47 HA -0.01 0.11 0.84 -0.75 4.62 4.81 2krsA17 PHE 47 HB2 -0.01 0.01 -0.28 -0.04 3.15 2.83 2krsA17 PHE 47 HB3 -0.01 0.02 -0.06 -0.04 3.06 2.98 2krsA17 PHE 47 HD2 -0.00 0.04 -0.08 -0.04 7.28 7.20 2krsA17 PHE 47 HE2 -0.00 0.04 0.01 -0.04 7.38 7.39 2krsA17 PHE 47 HZ -0.00 0.00 0.03 -0.04 7.32 7.30 2krsA17 ASN 48 H -0.70 0.21 0.15 -0.55 8.53 7.65 2krsA17 ASN 48 HA -0.26 0.06 0.34 -0.75 4.76 4.15 2krsA17 ASN 48 HB2 -0.01 -0.03 -0.15 -0.04 2.88 2.65 2krsA17 ASN 48 HB3 0.05 0.18 0.16 -0.04 2.79 3.13 2krsA17 ASN 48 HD21 0.04 0.03 0.05 -0.04 7.03 7.11 2krsA17 ASN 48 HD22 0.01 -0.00 0.05 -0.04 7.74 7.75 2krsA17 GLY 49 H -0.11 0.03 -0.37 -0.55 8.43 7.44 2krsA17 GLY 49 HA2 -0.04 0.00 0.21 -0.51 4.01 3.67 2krsA17 GLY 49 HA3 -0.04 0.10 0.42 -0.51 4.01 3.99 2krsA17 LYS 50 H 0.01 0.29 -0.66 -0.55 8.42 7.51 2krsA17 LYS 50 HA 0.01 0.14 0.77 -0.75 4.32 4.49 2krsA17 LYS 50 HB2 0.04 0.04 -0.02 -0.04 1.87 1.88 2krsA17 LYS 50 HB3 0.07 0.05 0.01 -0.04 1.79 1.88 2krsA17 LYS 50 HG2 0.03 0.07 -0.04 -0.04 1.46 1.48 2krsA17 LYS 50 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 2krsA17 LYS 50 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 2krsA17 LYS 50 HD3 0.05 -0.03 -0.10 -0.04 1.68 1.56 2krsA17 LYS 50 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2krsA17 LYS 50 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2krsA17 VAL 51 H 0.01 0.19 0.17 -0.55 8.24 8.06 2krsA17 VAL 51 HA -0.03 0.22 1.01 -0.75 4.13 4.57 2krsA17 VAL 51 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 2krsA17 VAL 51 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.78 2krsA17 VAL 51 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.72 2krsA17 GLY 52 H -0.11 0.52 0.31 -0.55 8.43 8.61 2krsA17 GLY 52 HA2 0.04 0.16 0.58 -0.51 4.01 4.28 2krsA17 GLY 52 HA3 0.01 0.01 0.30 -0.51 4.01 3.83 2krsA17 TYR 53 H 0.17 0.84 0.33 -0.55 8.29 9.09 2krsA17 TYR 53 HA 0.14 0.29 0.98 -0.75 4.56 5.22 2krsA17 TYR 53 HB2 -0.09 -0.01 -0.28 -0.04 3.06 2.64 2krsA17 TYR 53 HB3 0.28 -0.07 -0.15 -0.04 2.98 3.00 2krsA17 TYR 53 HD2 0.03 0.01 -0.55 -0.04 7.15 6.60 2krsA17 TYR 53 HE2 -0.02 0.02 -0.12 -0.04 6.85 6.70 2krsA17 ALA 54 H 0.48 0.46 0.25 -0.55 8.40 9.05 2krsA17 ALA 54 HA 0.40 0.07 0.77 -0.75 4.34 4.83 2krsA17 ALA 54 HB3 0.15 0.03 -0.11 -0.04 1.41 1.44 2krsA17 SER 55 H 0.21 0.18 0.14 -0.55 8.46 8.44 2krsA17 SER 55 HA -0.97 0.08 0.50 -0.75 4.49 3.35 2krsA17 SER 55 HB2 0.15 0.04 0.15 -0.04 3.95 4.24 2krsA17 SER 55 HB3 -0.13 -0.12 0.09 -0.04 3.93 3.73 2krsA17 LYS 56 H -0.44 0.19 0.24 -0.55 8.42 7.86 2krsA17 LYS 56 HA 0.16 0.15 0.55 -0.75 4.32 4.43 2krsA17 LYS 56 HB2 0.10 0.05 0.12 -0.04 1.87 2.10 2krsA17 LYS 56 HB3 -0.16 0.16 0.18 -0.04 1.79 1.93 2krsA17 LYS 56 HG2 -0.36 -0.12 0.17 -0.04 1.46 1.11 2krsA17 LYS 56 HG3 -0.16 0.01 -0.12 -0.04 1.46 1.15 2krsA17 LYS 56 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.54 2krsA17 LYS 56 HD3 -0.27 0.26 0.13 -0.04 1.68 1.75 2krsA17 LYS 56 HE2 -0.24 -0.02 0.03 -0.04 2.99 2.71 2krsA17 LYS 56 HE3 -0.14 -0.02 0.00 -0.04 2.99 2.79 2krsA17 SER 57 H -0.18 -0.03 -0.11 -0.55 8.46 7.60 2krsA17 SER 57 HA -0.18 0.14 0.42 -0.75 4.49 4.12 2krsA17 SER 57 HB2 -0.23 0.02 0.10 -0.04 3.95 3.79 2krsA17 SER 57 HB3 -0.31 -0.09 0.08 -0.04 3.93 3.57 2krsA17 TYR 58 H 0.03 0.03 -0.32 -0.55 8.29 7.48 2krsA17 TYR 58 HA -0.02 0.24 0.64 -0.75 4.56 4.67 2krsA17 TYR 58 HB2 -0.02 0.00 -0.04 -0.04 3.06 2.96 2krsA17 TYR 58 HB3 -0.02 -0.01 -0.00 -0.04 2.98 2.91 2krsA17 TYR 58 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.11 2krsA17 TYR 58 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 2krsA17 ILE 59 H 0.02 0.22 -0.70 -0.55 8.25 7.24 2krsA17 ILE 59 HA 0.01 0.07 0.96 -0.75 4.18 4.46 2krsA17 ILE 59 HB 0.06 -0.01 0.04 -0.04 1.89 1.94 2krsA17 ILE 59 HG12 0.02 -0.02 -0.23 -0.04 1.49 1.22 2krsA17 ILE 59 HG13 0.09 -0.09 -0.46 -0.04 1.21 0.70 2krsA17 ILE 59 HG23 -0.13 0.00 -0.32 -0.04 0.93 0.44 2krsA17 ILE 59 HD13 0.08 0.01 -0.27 -0.04 0.88 0.67 2krsA17 THR 60 H -0.04 0.53 0.25 -0.55 8.28 8.47 2krsA17 THR 60 HA -0.04 0.16 0.93 -0.75 4.39 4.68 2krsA17 THR 60 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 2krsA17 THR 60 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 2krsA17 ILE 61 H -0.06 0.18 0.13 -0.55 8.25 7.94 2krsA17 ILE 61 HA -0.12 0.03 0.58 -0.75 4.18 3.91 2krsA17 ILE 61 HB -0.05 -0.03 0.07 -0.04 1.89 1.85 2krsA17 ILE 61 HG12 -0.07 0.02 0.05 -0.04 1.49 1.44 2krsA17 ILE 61 HG13 -0.05 0.05 -0.04 -0.04 1.21 1.13 2krsA17 ILE 61 HG23 -0.07 0.05 -0.16 -0.04 0.93 0.71 2krsA17 ILE 61 HD13 -0.49 -0.01 -0.21 -0.04 0.88 0.14 2krsA17 VAL 62 H -0.07 0.24 0.24 -0.55 8.24 8.10 2krsA17 VAL 62 HA -0.04 0.05 0.52 -0.75 4.13 3.91 2krsA17 VAL 62 HB -0.04 0.08 0.21 -0.04 2.12 2.33 2krsA17 VAL 62 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 2krsA17 VAL 62 HG23 -0.03 0.00 0.05 -0.04 0.95 0.92 2krsA17 ASN 63 H -0.03 0.18 0.19 -0.55 8.53 8.33 2krsA17 ASN 63 HA -0.03 0.05 0.30 -0.75 4.76 4.33 2krsA17 ASN 63 HB2 -0.04 0.08 -0.29 -0.04 2.88 2.59 2krsA17 ASN 63 HB3 -0.04 0.06 0.10 -0.04 2.79 2.86 2krsA17 ASN 63 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 2krsA17 ASN 63 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 2krsA17 GLU 64 H -0.03 0.19 -0.72 -0.55 8.60 7.50 2krsA17 GLU 64 HA -0.02 -0.07 0.12 -0.75 4.29 3.56 2krsA17 GLU 64 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 2krsA17 GLU 64 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.89 2krsA17 GLU 64 HG2 -0.02 -0.18 -0.65 -0.04 2.34 1.44 2krsA17 GLU 64 HG3 -0.02 0.37 -0.17 -0.04 2.34 2.48 2krsA17 GLY 65 H -0.04 0.27 -0.89 -0.55 8.43 7.23 2krsA17 GLY 65 HA2 -0.04 -0.07 0.31 -0.51 4.01 3.70 2krsA17 GLY 65 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 2krsA17 SER 66 H -0.06 0.09 0.09 -0.55 8.46 8.03 2krsA17 SER 66 HA -0.10 0.15 0.71 -0.75 4.49 4.50 2krsA17 SER 66 HB2 -0.27 -0.01 -0.05 -0.04 3.95 3.58 2krsA17 SER 66 HB3 -0.14 0.02 0.06 -0.04 3.93 3.83 2krsA17 LEU 67 H -0.06 0.31 0.18 -0.55 8.37 8.25 2krsA17 LEU 67 HA -0.03 0.13 0.65 -0.75 4.35 4.35 2krsA17 LEU 67 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 2krsA17 LEU 67 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.69 2krsA17 LEU 67 HG -0.02 0.18 -0.13 -0.04 1.64 1.63 2krsA17 LEU 67 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2krsA17 LEU 67 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2krsA17 GLU 68 H -0.10 0.09 -0.19 -0.55 8.60 7.85 2krsA17 GLU 68 HA 0.04 0.02 0.49 -0.75 4.29 4.09 2krsA17 GLU 68 HB2 0.04 0.12 -0.17 -0.04 2.09 2.03 2krsA17 GLU 68 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 2krsA17 GLU 68 HG2 0.13 -0.12 -0.22 -0.04 2.34 2.09 2krsA17 GLU 68 HG3 0.14 -0.12 0.06 -0.04 2.34 2.38 2krsA17 HIS 69 H 0.18 0.14 0.05 -0.55 8.41 8.24 2krsA17 HIS 69 HA -0.23 0.08 0.43 -0.75 4.63 4.15 2krsA17 HIS 69 HB2 0.06 -0.06 0.10 -0.04 3.26 3.32 2krsA17 HIS 69 HB3 -0.06 0.01 -0.01 -0.04 3.20 3.10 2krsA17 HIS 69 HD2 -0.03 0.00 0.01 -0.04 6.97 6.91 2krsA17 HIS 69 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 2krsA17 HIS 70 H 0.18 0.03 -0.20 -0.55 8.41 7.87 2krsA17 HIS 70 HA -0.04 0.18 0.38 -0.75 4.63 4.40 2krsA17 HIS 70 HB2 -0.22 -0.06 0.03 -0.04 3.26 2.97 2krsA17 HIS 70 HB3 -0.16 -0.04 0.07 -0.04 3.20 3.03 2krsA17 HIS 70 HD2 -0.01 -0.08 -0.21 -0.04 6.97 6.62 2krsA17 HIS 70 HE1 -0.09 -0.05 0.02 -0.04 7.75 7.58 2krsA17 HIS 71 H -0.14 0.06 0.03 -0.55 8.41 7.82 2krsA17 HIS 71 HA -0.02 -0.07 0.39 -0.75 4.63 4.17 2krsA17 HIS 71 HB2 0.12 0.18 -0.06 -0.04 3.26 3.46 2krsA17 HIS 71 HB3 0.14 0.02 0.08 -0.04 3.20 3.40 2krsA17 HIS 71 HD2 0.10 -0.11 -0.12 -0.04 6.97 6.80 2krsA17 HIS 71 HE1 0.02 0.02 0.01 -0.04 7.75 7.75 2krsA17 HIS 72 H -0.13 -0.01 0.02 -0.55 8.41 7.74 2krsA17 HIS 72 HA 0.09 -0.06 0.39 -0.75 4.63 4.29 2krsA17 HIS 72 HB2 0.11 0.25 -0.00 -0.04 3.26 3.58 2krsA17 HIS 72 HB3 0.06 -0.00 -0.00 -0.04 3.20 3.21 2krsA17 HIS 72 HD2 0.11 0.04 -0.16 -0.04 6.97 6.91 2krsA17 HIS 72 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 2krsA17 HIS 73 H -0.11 0.18 0.13 -0.55 8.41 8.06 2krsA17 HIS 73 HA 0.11 0.19 0.56 -0.75 4.63 4.74 2krsA17 HIS 73 HB2 0.07 -0.05 -0.00 -0.04 3.26 3.24 2krsA17 HIS 73 HB3 0.09 0.19 -0.32 -0.04 3.20 3.11 2krsA17 HIS 73 HD2 0.05 -0.01 -0.18 -0.04 6.97 6.79 2krsA17 HIS 73 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 2krsA17 HIS 74 H 0.17 0.18 0.03 -0.55 8.41 8.25 2krsA17 HIS 74 HA -0.01 0.11 0.25 -0.75 4.63 4.23 2krsA17 HIS 74 HB2 -0.05 0.19 -0.07 -0.04 3.26 3.30 2krsA17 HIS 74 HB3 0.00 -0.00 -0.13 -0.04 3.20 3.02 2krsA17 HIS 74 HD2 0.00 0.00 0.00 -0.04 6.97 6.93 2krsA17 HIS 74 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71