============================================================================= 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 -2.339 -9.726 9.377 -99.200 -91.000 TRP 42 1.040 4.926 -3.883 6.403 -99.200 -91.000 TRP6 42 1.020 4.004 -5.107 4.559 -99.200 -91.000 TYR 43 0.840 5.755 4.154 3.747 -99.200 -91.000 PHE 47 1.000 -7.549 2.157 -5.353 -99.200 -91.000 TYR 53 0.840 -1.613 -0.863 7.801 -99.200 -91.000 TYR 58 0.840 8.327 -4.637 -4.546 -99.200 -91.000 HIS 69 0.900 19.659 19.884 1.306 -99.200 -91.000 HIS 70 0.900 17.458 26.670 4.982 -99.200 -91.000 HIS 71 0.900 23.059 27.306 -0.467 -99.200 -91.000 HIS 72 0.900 25.755 29.934 5.994 -99.200 -91.000 HIS 73 0.900 23.500 35.406 1.447 -99.200 -91.000 HIS 74 0.900 18.535 31.854 6.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA2 MET 1 HA -0.02 0.05 0.19 -0.75 4.52 3.99 2krsA2 MET 1 HB2 0.00 0.01 0.14 -0.04 2.15 2.25 2krsA2 MET 1 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.90 2krsA2 MET 1 HG2 0.00 0.06 -0.06 -0.04 2.63 2.60 2krsA2 MET 1 HG3 0.01 -0.05 -0.00 -0.04 2.56 2.48 2krsA2 MET 1 HE3 0.04 -0.00 -0.12 -0.04 2.10 1.97 2krsA2 GLN 2 H -0.03 0.30 0.13 -0.55 8.47 8.33 2krsA2 GLN 2 HA -0.02 0.15 0.99 -0.75 4.36 4.73 2krsA2 GLN 2 HB2 -0.02 0.00 0.15 -0.04 2.15 2.25 2krsA2 GLN 2 HB3 -0.01 0.01 0.01 -0.04 2.02 1.98 2krsA2 GLN 2 HG2 -0.01 0.02 -0.24 -0.04 2.40 2.13 2krsA2 GLN 2 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.26 2krsA2 GLN 2 HE21 -0.00 0.07 -0.19 -0.04 6.97 6.81 2krsA2 GLN 2 HE22 -0.00 -0.08 -0.03 -0.04 7.69 7.54 2krsA2 GLY 3 H -0.04 0.44 0.25 -0.55 8.43 8.54 2krsA2 GLY 3 HA2 -0.11 0.09 0.70 -0.51 4.01 4.17 2krsA2 GLY 3 HA3 -0.09 0.00 0.22 -0.51 4.01 3.63 2krsA2 VAL 4 H -0.08 0.39 0.19 -0.55 8.24 8.20 2krsA2 VAL 4 HA -0.02 0.19 0.84 -0.75 4.13 4.38 2krsA2 VAL 4 HB -0.04 0.11 0.12 -0.04 2.12 2.27 2krsA2 VAL 4 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 2krsA2 VAL 4 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.64 2krsA2 VAL 5 H -0.02 0.44 0.09 -0.55 8.24 8.21 2krsA2 VAL 5 HA -0.00 0.14 0.75 -0.75 4.13 4.26 2krsA2 VAL 5 HB -0.03 0.05 0.16 -0.04 2.12 2.25 2krsA2 VAL 5 HG13 -0.02 -0.05 -0.35 -0.04 0.97 0.51 2krsA2 VAL 5 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.72 2krsA2 LYS 6 H 0.04 0.73 0.27 -0.55 8.42 8.90 2krsA2 LYS 6 HA 0.02 0.02 0.92 -0.75 4.32 4.52 2krsA2 LYS 6 HB2 0.02 0.10 0.10 -0.04 1.87 2.05 2krsA2 LYS 6 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.74 2krsA2 LYS 6 HG2 0.00 0.00 -0.15 -0.04 1.46 1.28 2krsA2 LYS 6 HG3 -0.00 0.01 -0.45 -0.04 1.46 0.97 2krsA2 LYS 6 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2krsA2 LYS 6 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 2krsA2 LYS 6 HE2 -0.02 0.01 -0.12 -0.04 2.99 2.82 2krsA2 LYS 6 HE3 -0.02 0.01 -0.11 -0.04 2.99 2.83 2krsA2 VAL 7 H 0.02 0.21 0.06 -0.55 8.24 7.98 2krsA2 VAL 7 HA 0.13 0.20 0.75 -0.75 4.13 4.46 2krsA2 VAL 7 HB -0.02 0.07 -0.35 -0.04 2.12 1.78 2krsA2 VAL 7 HG13 -0.03 -0.05 -0.45 -0.04 0.97 0.40 2krsA2 VAL 7 HG23 -0.13 -0.03 -0.16 -0.04 0.95 0.60 2krsA2 ASN 8 H 0.03 0.15 0.10 -0.55 8.53 8.27 2krsA2 ASN 8 HA 0.02 0.12 0.42 -0.75 4.76 4.57 2krsA2 ASN 8 HB2 0.01 -0.07 0.16 -0.04 2.88 2.94 2krsA2 ASN 8 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 2krsA2 ASN 8 HD21 0.04 -0.00 0.04 -0.04 7.03 7.06 2krsA2 ASN 8 HD22 0.06 0.03 0.02 -0.04 7.74 7.81 2krsA2 SER 9 H -0.02 -0.07 -0.12 -0.55 8.46 7.70 2krsA2 SER 9 HA -0.01 0.22 0.75 -0.75 4.49 4.70 2krsA2 SER 9 HB2 -0.01 0.02 -0.18 -0.04 3.95 3.74 2krsA2 SER 9 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.89 2krsA2 ALA 10 H -0.04 0.11 0.16 -0.55 8.40 8.08 2krsA2 ALA 10 HA -0.04 0.23 0.69 -0.75 4.34 4.46 2krsA2 ALA 10 HB3 -0.03 0.03 -0.09 -0.04 1.41 1.28 2krsA2 LEU 11 H -0.07 0.70 0.25 -0.55 8.37 8.71 2krsA2 LEU 11 HA -0.13 0.12 0.95 -0.75 4.35 4.54 2krsA2 LEU 11 HB2 -0.13 -0.02 -0.11 -0.04 1.64 1.34 2krsA2 LEU 11 HB3 -0.06 0.00 -0.01 -0.04 1.64 1.52 2krsA2 LEU 11 HG -0.04 0.20 -0.29 -0.04 1.64 1.47 2krsA2 LEU 11 HD13 -0.25 -0.07 0.10 -0.04 0.93 0.68 2krsA2 LEU 11 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2krsA2 ASN 12 H -0.06 0.12 0.17 -0.55 8.53 8.22 2krsA2 ASN 12 HA -0.01 0.12 0.69 -0.75 4.76 4.81 2krsA2 ASN 12 HB2 0.01 -0.06 0.14 -0.04 2.88 2.93 2krsA2 ASN 12 HB3 0.03 0.09 0.03 -0.04 2.79 2.89 2krsA2 ASN 12 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2krsA2 ASN 12 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2krsA2 MET 13 H 0.02 0.71 0.35 -0.55 8.47 9.01 2krsA2 MET 13 HA 0.09 0.12 0.79 -0.75 4.52 4.76 2krsA2 MET 13 HB2 -0.00 -0.02 -0.26 -0.04 2.15 1.82 2krsA2 MET 13 HB3 0.03 -0.09 -0.14 -0.04 2.03 1.79 2krsA2 MET 13 HG2 0.07 0.11 -0.21 -0.04 2.63 2.57 2krsA2 MET 13 HG3 0.07 0.01 -0.13 -0.04 2.56 2.47 2krsA2 MET 13 HE3 0.07 0.00 -0.28 -0.04 2.10 1.84 2krsA2 ARG 14 H 0.17 0.52 0.36 -0.55 8.46 8.96 2krsA2 ARG 14 HA 0.08 0.28 1.01 -0.75 4.34 4.95 2krsA2 ARG 14 HB2 0.13 0.10 0.13 -0.04 1.90 2.22 2krsA2 ARG 14 HB3 0.02 -0.04 0.17 -0.04 1.80 1.90 2krsA2 ARG 14 HG2 0.11 0.17 -0.11 -0.04 1.67 1.79 2krsA2 ARG 14 HG3 0.19 -0.05 -0.25 -0.04 1.67 1.52 2krsA2 ARG 14 HD2 0.28 -0.05 -0.09 -0.04 3.22 3.32 2krsA2 ARG 14 HD3 0.03 0.14 -0.29 -0.04 3.22 3.06 2krsA2 SER 15 H 0.03 0.31 0.17 -0.55 8.46 8.42 2krsA2 SER 15 HA 0.04 0.11 0.62 -0.75 4.49 4.51 2krsA2 SER 15 HB2 -0.11 0.01 0.06 -0.04 3.95 3.87 2krsA2 SER 15 HB3 -0.04 0.03 0.15 -0.04 3.93 4.02 2krsA2 GLY 16 H -0.20 0.12 -0.17 -0.55 8.43 7.63 2krsA2 GLY 16 HA2 -0.62 0.14 0.37 -0.51 4.01 3.39 2krsA2 GLY 16 HA3 -0.86 0.07 0.22 -0.51 4.01 2.93 2krsA2 PRO 17 HA -2.40 0.07 0.44 -0.51 4.44 2.04 2krsA2 PRO 17 HB2 -0.80 0.03 0.18 -0.04 2.28 1.65 2krsA2 PRO 17 HB3 -1.06 0.05 0.06 -0.04 2.02 1.03 2krsA2 PRO 17 HG2 -0.39 0.03 0.08 -0.04 2.03 1.71 2krsA2 PRO 17 HG3 -0.51 0.06 0.02 -0.04 2.03 1.56 2krsA2 PRO 17 HD2 -0.60 0.13 0.05 -0.04 3.68 3.22 2krsA2 PRO 17 HD3 -1.00 0.16 0.12 -0.04 3.65 2.89 2krsA2 GLY 18 H -0.73 0.46 -0.00 -0.55 8.43 7.61 2krsA2 GLY 18 HA2 -0.12 0.03 0.41 -0.51 4.01 3.81 2krsA2 GLY 18 HA3 -0.03 0.11 0.33 -0.51 4.01 3.91 2krsA2 SER 19 H 0.04 0.23 0.13 -0.55 8.46 8.32 2krsA2 SER 19 HA 0.08 0.15 0.46 -0.75 4.49 4.43 2krsA2 SER 19 HB2 0.06 0.05 0.13 -0.04 3.95 4.15 2krsA2 SER 19 HB3 0.13 0.01 0.12 -0.04 3.93 4.15 2krsA2 ASN 20 H -0.10 0.02 -0.52 -0.55 8.53 7.39 2krsA2 ASN 20 HA -0.09 0.16 0.55 -0.75 4.76 4.63 2krsA2 ASN 20 HB2 -0.32 0.00 -0.03 -0.04 2.88 2.49 2krsA2 ASN 20 HB3 -0.22 0.06 0.09 -0.04 2.79 2.68 2krsA2 ASN 20 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.94 2krsA2 ASN 20 HD22 -0.13 0.03 -0.00 -0.04 7.74 7.60 2krsA2 TYR 21 H 0.00 0.30 -0.49 -0.55 8.29 7.55 2krsA2 TYR 21 HA -0.05 0.15 0.60 -0.75 4.56 4.51 2krsA2 TYR 21 HB2 -0.10 0.19 0.11 -0.04 3.06 3.21 2krsA2 TYR 21 HB3 -0.06 -0.08 0.12 -0.04 2.98 2.92 2krsA2 TYR 21 HD2 -0.14 0.06 -0.10 -0.04 7.15 6.93 2krsA2 TYR 21 HE2 -0.15 0.04 -0.17 -0.04 6.85 6.53 2krsA2 GLY 22 H 0.03 0.11 -0.44 -0.55 8.43 7.59 2krsA2 GLY 22 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 2krsA2 GLY 22 HA3 0.04 0.12 0.39 -0.51 4.01 4.05 2krsA2 VAL 23 H 0.03 0.14 0.16 -0.55 8.24 8.03 2krsA2 VAL 23 HA 0.05 0.35 1.00 -0.75 4.13 4.78 2krsA2 VAL 23 HB 0.04 -0.05 0.03 -0.04 2.12 2.09 2krsA2 VAL 23 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 2krsA2 VAL 23 HG23 0.03 -0.02 0.09 -0.04 0.95 1.01 2krsA2 ILE 24 H 0.05 0.46 0.24 -0.55 8.25 8.46 2krsA2 ILE 24 HA 0.03 0.17 0.79 -0.75 4.18 4.41 2krsA2 ILE 24 HB 0.04 0.00 0.07 -0.04 1.89 1.96 2krsA2 ILE 24 HG12 0.05 -0.00 -0.18 -0.04 1.49 1.31 2krsA2 ILE 24 HG13 0.05 -0.00 -0.33 -0.04 1.21 0.88 2krsA2 ILE 24 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 2krsA2 ILE 24 HD13 0.04 0.01 -0.19 -0.04 0.88 0.70 2krsA2 GLY 25 H 0.03 0.21 0.10 -0.55 8.43 8.22 2krsA2 GLY 25 HA2 0.03 0.09 0.33 -0.51 4.01 3.95 2krsA2 GLY 25 HA3 0.03 0.10 0.33 -0.51 4.01 3.97 2krsA2 THR 26 H -0.01 0.25 0.17 -0.55 8.28 8.14 2krsA2 THR 26 HA -0.03 0.14 0.97 -0.75 4.39 4.71 2krsA2 THR 26 HB -0.04 0.02 -0.03 -0.04 4.32 4.23 2krsA2 THR 26 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.90 2krsA2 LEU 27 H -0.07 0.75 0.32 -0.55 8.37 8.82 2krsA2 LEU 27 HA -0.25 0.16 0.89 -0.75 4.35 4.40 2krsA2 LEU 27 HB2 -0.09 -0.05 -0.02 -0.04 1.64 1.44 2krsA2 LEU 27 HB3 -0.15 0.07 -0.04 -0.04 1.64 1.48 2krsA2 LEU 27 HG -0.10 -0.07 -0.44 -0.04 1.64 0.99 2krsA2 LEU 27 HD13 -0.05 -0.00 -0.22 -0.04 0.93 0.62 2krsA2 LEU 27 HD23 -0.37 0.07 -0.20 -0.04 0.89 0.35 2krsA2 ARG 28 H -0.15 0.18 0.15 -0.55 8.46 8.09 2krsA2 ARG 28 HA -0.05 0.16 0.88 -0.75 4.34 4.58 2krsA2 ARG 28 HB2 -0.04 -0.01 0.09 -0.04 1.90 1.90 2krsA2 ARG 28 HB3 -0.02 0.09 0.09 -0.04 1.80 1.91 2krsA2 ARG 28 HG2 -0.03 0.07 -0.02 -0.04 1.67 1.64 2krsA2 ARG 28 HG3 -0.05 -0.08 -0.17 -0.04 1.67 1.32 2krsA2 ARG 28 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 2krsA2 ARG 28 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2krsA2 ASN 29 H -0.02 0.21 0.11 -0.55 8.53 8.28 2krsA2 ASN 29 HA -0.01 0.10 0.33 -0.75 4.76 4.42 2krsA2 ASN 29 HB2 -0.00 0.01 0.15 -0.04 2.88 3.00 2krsA2 ASN 29 HB3 -0.01 0.06 0.07 -0.04 2.79 2.88 2krsA2 ASN 29 HD21 0.00 0.07 0.01 -0.04 7.03 7.07 2krsA2 ASN 29 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 2krsA2 ASN 30 H -0.01 0.46 0.31 -0.55 8.53 8.75 2krsA2 ASN 30 HA -0.00 0.01 0.35 -0.75 4.76 4.36 2krsA2 ASN 30 HB2 -0.00 -0.06 -0.15 -0.04 2.88 2.63 2krsA2 ASN 30 HB3 0.00 0.20 0.08 -0.04 2.79 3.03 2krsA2 ASN 30 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 2krsA2 ASN 30 HD22 0.00 -0.02 0.04 -0.04 7.74 7.73 2krsA2 ASP 31 H -0.02 0.18 -0.67 -0.55 8.40 7.34 2krsA2 ASP 31 HA 0.02 0.05 0.60 -0.75 4.63 4.54 2krsA2 ASP 31 HB2 -0.05 0.01 0.07 -0.04 2.71 2.69 2krsA2 ASP 31 HB3 -0.08 -0.02 0.16 -0.04 2.70 2.72 2krsA2 LYS 32 H 0.04 0.16 0.26 -0.55 8.42 8.32 2krsA2 LYS 32 HA 0.00 0.30 0.95 -0.75 4.32 4.83 2krsA2 LYS 32 HB2 0.03 -0.06 0.14 -0.04 1.87 1.94 2krsA2 LYS 32 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 2krsA2 LYS 32 HG2 -0.00 0.00 -0.11 -0.04 1.46 1.30 2krsA2 LYS 32 HG3 0.01 0.10 0.01 -0.04 1.46 1.54 2krsA2 LYS 32 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.60 2krsA2 LYS 32 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 2krsA2 LYS 32 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2krsA2 LYS 32 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 2krsA2 VAL 33 H 0.01 0.46 0.26 -0.55 8.24 8.42 2krsA2 VAL 33 HA 0.09 0.15 0.84 -0.75 4.13 4.47 2krsA2 VAL 33 HB 0.10 0.05 0.08 -0.04 2.12 2.30 2krsA2 VAL 33 HG13 0.13 0.03 -0.32 -0.04 0.97 0.77 2krsA2 VAL 33 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 2krsA2 GLU 34 H 0.04 0.19 0.24 -0.55 8.60 8.53 2krsA2 GLU 34 HA 0.00 0.19 0.76 -0.75 4.29 4.49 2krsA2 GLU 34 HB2 0.01 -0.06 0.18 -0.04 2.09 2.18 2krsA2 GLU 34 HB3 0.00 0.10 0.01 -0.04 1.99 2.07 2krsA2 GLU 34 HG2 0.00 0.09 0.03 -0.04 2.34 2.43 2krsA2 GLU 34 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 2krsA2 ILE 35 H -0.00 0.35 0.24 -0.55 8.25 8.29 2krsA2 ILE 35 HA 0.01 0.32 0.94 -0.75 4.18 4.70 2krsA2 ILE 35 HB -0.01 0.07 0.03 -0.04 1.89 1.94 2krsA2 ILE 35 HG12 -0.03 0.01 -0.23 -0.04 1.49 1.20 2krsA2 ILE 35 HG13 -0.04 -0.01 -0.19 -0.04 1.21 0.93 2krsA2 ILE 35 HG23 0.08 0.01 -0.21 -0.04 0.93 0.78 2krsA2 ILE 35 HD13 -0.17 -0.01 -0.24 -0.04 0.88 0.42 2krsA2 ILE 36 H 0.00 0.47 0.24 -0.55 8.25 8.41 2krsA2 ILE 36 HA 0.02 0.14 0.68 -0.75 4.18 4.27 2krsA2 ILE 36 HB -0.01 -0.02 0.09 -0.04 1.89 1.91 2krsA2 ILE 36 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 2krsA2 ILE 36 HG13 0.00 0.02 -0.11 -0.04 1.21 1.08 2krsA2 ILE 36 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2krsA2 ILE 36 HD13 -0.02 0.01 -0.27 -0.04 0.88 0.57 2krsA2 LYS 37 H 0.05 0.19 0.22 -0.55 8.42 8.33 2krsA2 LYS 37 HA 0.09 0.11 0.40 -0.75 4.32 4.16 2krsA2 LYS 37 HB2 0.07 -0.00 0.05 -0.04 1.87 1.95 2krsA2 LYS 37 HB3 0.06 0.23 -0.09 -0.04 1.79 1.95 2krsA2 LYS 37 HG2 0.06 -0.09 -0.20 -0.04 1.46 1.19 2krsA2 LYS 37 HG3 0.12 -0.02 -0.30 -0.04 1.46 1.21 2krsA2 LYS 37 HD2 0.07 0.01 -0.12 -0.04 1.69 1.61 2krsA2 LYS 37 HD3 0.05 0.04 -0.12 -0.04 1.68 1.61 2krsA2 LYS 37 HE2 0.09 -0.00 -0.10 -0.04 2.99 2.94 2krsA2 LYS 37 HE3 0.15 -0.02 -0.12 -0.04 2.99 2.96 2krsA2 GLU 38 H 0.10 0.20 0.13 -0.55 8.60 8.49 2krsA2 GLU 38 HA 0.09 0.24 1.02 -0.75 4.29 4.89 2krsA2 GLU 38 HB2 0.22 0.00 -0.05 -0.04 2.09 2.22 2krsA2 GLU 38 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 2krsA2 GLU 38 HG2 -0.17 -0.21 -0.43 -0.04 2.34 1.48 2krsA2 GLU 38 HG3 -0.75 0.19 -0.47 -0.04 2.34 1.26 2krsA2 VAL 39 H 0.14 0.72 0.20 -0.55 8.24 8.76 2krsA2 VAL 39 HA 0.05 0.13 0.92 -0.75 4.13 4.47 2krsA2 VAL 39 HB 0.10 0.02 0.03 -0.04 2.12 2.23 2krsA2 VAL 39 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 2krsA2 VAL 39 HG23 0.11 0.01 -0.28 -0.04 0.95 0.74 2krsA2 ASP 40 H 0.04 0.21 0.13 -0.55 8.40 8.24 2krsA2 ASP 40 HA 0.06 0.06 0.34 -0.75 4.63 4.34 2krsA2 ASP 40 HB2 0.11 0.14 -0.17 -0.04 2.71 2.75 2krsA2 ASP 40 HB3 0.16 0.01 0.26 -0.04 2.70 3.09 2krsA2 GLY 41 H -0.01 0.07 -0.52 -0.55 8.43 7.43 2krsA2 GLY 41 HA2 -0.17 0.02 0.24 -0.51 4.01 3.59 2krsA2 GLY 41 HA3 -0.10 0.12 0.58 -0.51 4.01 4.10 2krsA2 TRP 42 H 0.33 0.35 -0.71 -0.55 7.97 7.39 2krsA2 TRP 42 HA -0.06 0.02 0.52 -0.75 4.62 4.35 2krsA2 TRP 42 HB2 0.02 0.19 0.10 -0.04 3.23 3.50 2krsA2 TRP 42 HB3 0.18 -0.02 -0.08 -0.04 3.23 3.27 2krsA2 TRP 42 HD1 -0.03 0.27 0.03 -0.04 7.22 7.45 2krsA2 TRP 42 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 2krsA2 TRP 42 HE3 0.14 0.07 -0.43 -0.04 7.59 7.32 2krsA2 TRP 42 HZ2 0.05 0.00 -0.07 -0.04 7.44 7.37 2krsA2 TRP 42 HZ3 0.09 0.01 -0.21 -0.04 7.13 6.98 2krsA2 TRP 42 HH2 0.07 0.00 -0.08 -0.04 7.19 7.14 2krsA2 TYR 43 H 0.24 0.34 0.22 -0.55 8.29 8.53 2krsA2 TYR 43 HA 0.12 0.11 0.86 -0.75 4.56 4.90 2krsA2 TYR 43 HB2 0.05 -0.00 0.02 -0.04 3.06 3.09 2krsA2 TYR 43 HB3 0.03 0.03 -0.15 -0.04 2.98 2.85 2krsA2 TYR 43 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 2krsA2 TYR 43 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.84 2krsA2 GLU 44 H 0.14 0.49 0.31 -0.55 8.60 8.99 2krsA2 GLU 44 HA -0.58 0.27 0.90 -0.75 4.29 4.13 2krsA2 GLU 44 HB2 -0.25 -0.00 0.10 -0.04 2.09 1.90 2krsA2 GLU 44 HB3 -0.09 -0.25 0.30 -0.04 1.99 1.91 2krsA2 GLU 44 HG2 -0.26 -0.02 -0.13 -0.04 2.34 1.88 2krsA2 GLU 44 HG3 -1.06 0.19 0.04 -0.04 2.34 1.47 2krsA2 ILE 45 H -0.16 0.45 0.28 -0.55 8.25 8.27 2krsA2 ILE 45 HA -0.01 0.40 0.99 -0.75 4.18 4.80 2krsA2 ILE 45 HB 0.03 -0.01 -0.10 -0.04 1.89 1.77 2krsA2 ILE 45 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 2krsA2 ILE 45 HG13 0.02 -0.03 -0.30 -0.04 1.21 0.86 2krsA2 ILE 45 HG23 0.03 0.00 -0.44 -0.04 0.93 0.48 2krsA2 ILE 45 HD13 0.01 -0.01 -0.26 -0.04 0.88 0.59 2krsA2 ARG 46 H 0.03 0.35 0.23 -0.55 8.46 8.52 2krsA2 ARG 46 HA 0.03 0.34 1.08 -0.75 4.34 5.04 2krsA2 ARG 46 HB2 -0.00 0.01 -0.10 -0.04 1.90 1.76 2krsA2 ARG 46 HB3 0.01 -0.05 0.12 -0.04 1.80 1.84 2krsA2 ARG 46 HG2 -0.00 -0.12 -0.27 -0.04 1.67 1.23 2krsA2 ARG 46 HG3 0.01 0.09 -0.31 -0.04 1.67 1.42 2krsA2 ARG 46 HD2 -0.01 0.03 -0.16 -0.04 3.22 3.04 2krsA2 ARG 46 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.08 2krsA2 PHE 47 H 0.12 0.97 0.34 -0.55 8.34 9.22 2krsA2 PHE 47 HA -0.01 0.10 0.79 -0.75 4.62 4.75 2krsA2 PHE 47 HB2 -0.00 0.02 -0.26 -0.04 3.15 2.86 2krsA2 PHE 47 HB3 0.00 0.03 -0.07 -0.04 3.06 2.98 2krsA2 PHE 47 HD2 0.00 0.05 -0.05 -0.04 7.28 7.24 2krsA2 PHE 47 HE2 0.00 0.04 0.03 -0.04 7.38 7.41 2krsA2 PHE 47 HZ 0.00 0.01 0.04 -0.04 7.32 7.32 2krsA2 ASN 48 H -0.96 0.20 0.16 -0.55 8.53 7.39 2krsA2 ASN 48 HA -0.30 0.05 0.34 -0.75 4.76 4.10 2krsA2 ASN 48 HB2 -0.04 0.02 0.18 -0.04 2.88 3.00 2krsA2 ASN 48 HB3 -0.01 -0.03 -0.05 -0.04 2.79 2.67 2krsA2 ASN 48 HD21 0.43 -0.11 -0.29 -0.04 7.03 7.01 2krsA2 ASN 48 HD22 0.15 -0.01 -0.12 -0.04 7.74 7.72 2krsA2 GLY 49 H -0.12 -0.01 -0.57 -0.55 8.43 7.18 2krsA2 GLY 49 HA2 -0.04 -0.02 0.19 -0.51 4.01 3.63 2krsA2 GLY 49 HA3 -0.04 0.11 0.48 -0.51 4.01 4.05 2krsA2 LYS 50 H 0.01 0.52 -0.22 -0.55 8.42 8.17 2krsA2 LYS 50 HA 0.02 0.14 0.87 -0.75 4.32 4.59 2krsA2 LYS 50 HB2 0.07 0.11 0.02 -0.04 1.87 2.03 2krsA2 LYS 50 HB3 0.04 0.00 -0.06 -0.04 1.79 1.73 2krsA2 LYS 50 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 2krsA2 LYS 50 HG3 0.02 0.07 -0.36 -0.04 1.46 1.15 2krsA2 LYS 50 HD2 0.05 -0.01 -0.05 -0.04 1.69 1.64 2krsA2 LYS 50 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 2krsA2 LYS 50 HE2 0.02 0.04 -0.02 -0.04 2.99 2.98 2krsA2 LYS 50 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 2krsA2 VAL 51 H 0.02 0.20 0.17 -0.55 8.24 8.07 2krsA2 VAL 51 HA -0.01 0.27 1.08 -0.75 4.13 4.72 2krsA2 VAL 51 HB 0.00 -0.02 0.13 -0.04 2.12 2.19 2krsA2 VAL 51 HG13 -0.08 0.02 -0.11 -0.04 0.97 0.76 2krsA2 VAL 51 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 2krsA2 GLY 52 H -0.07 0.55 0.31 -0.55 8.43 8.67 2krsA2 GLY 52 HA2 0.09 0.19 0.66 -0.51 4.01 4.44 2krsA2 GLY 52 HA3 0.05 0.04 0.31 -0.51 4.01 3.90 2krsA2 TYR 53 H 0.21 0.85 0.24 -0.55 8.29 9.05 2krsA2 TYR 53 HA 0.16 0.28 0.91 -0.75 4.56 5.16 2krsA2 TYR 53 HB2 -0.08 -0.06 -0.35 -0.04 3.06 2.53 2krsA2 TYR 53 HB3 0.24 -0.04 -0.24 -0.04 2.98 2.90 2krsA2 TYR 53 HD2 0.04 0.02 -0.48 -0.04 7.15 6.69 2krsA2 TYR 53 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.69 2krsA2 ALA 54 H 0.46 0.46 0.23 -0.55 8.40 9.00 2krsA2 ALA 54 HA 0.46 0.10 0.82 -0.75 4.34 4.96 2krsA2 ALA 54 HB3 0.14 0.03 -0.07 -0.04 1.41 1.46 2krsA2 SER 55 H 0.07 0.17 0.14 -0.55 8.46 8.29 2krsA2 SER 55 HA -1.47 0.06 0.46 -0.75 4.49 2.78 2krsA2 SER 55 HB2 -0.26 0.07 0.14 -0.04 3.95 3.86 2krsA2 SER 55 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 2krsA2 LYS 56 H -0.60 0.16 0.21 -0.55 8.42 7.63 2krsA2 LYS 56 HA 0.15 0.19 0.68 -0.75 4.32 4.58 2krsA2 LYS 56 HB2 0.03 0.02 0.12 -0.04 1.87 1.99 2krsA2 LYS 56 HB3 -0.18 0.18 0.20 -0.04 1.79 1.95 2krsA2 LYS 56 HG2 -0.29 0.02 -0.00 -0.04 1.46 1.15 2krsA2 LYS 56 HG3 -0.60 -0.12 -0.06 -0.04 1.46 0.64 2krsA2 LYS 56 HD2 -0.35 -0.36 0.13 -0.04 1.69 1.07 2krsA2 LYS 56 HD3 -0.17 0.09 -0.20 -0.04 1.68 1.35 2krsA2 LYS 56 HE2 -0.17 0.04 -0.00 -0.04 2.99 2.82 2krsA2 LYS 56 HE3 -0.36 0.00 0.01 -0.04 2.99 2.61 2krsA2 SER 57 H -0.19 -0.03 -0.13 -0.55 8.46 7.56 2krsA2 SER 57 HA -0.18 0.16 0.45 -0.75 4.49 4.17 2krsA2 SER 57 HB2 -0.15 -0.07 0.05 -0.04 3.95 3.74 2krsA2 SER 57 HB3 -0.43 0.06 0.05 -0.04 3.93 3.56 2krsA2 TYR 58 H 0.07 0.06 -0.48 -0.55 8.29 7.39 2krsA2 TYR 58 HA -0.03 0.25 0.82 -0.75 4.56 4.83 2krsA2 TYR 58 HB2 -0.04 -0.03 -0.03 -0.04 3.06 2.92 2krsA2 TYR 58 HB3 -0.03 0.11 0.12 -0.04 2.98 3.14 2krsA2 TYR 58 HD2 -0.05 0.02 0.02 -0.04 7.15 7.10 2krsA2 TYR 58 HE2 -0.03 -0.03 -0.01 -0.04 6.85 6.74 2krsA2 ILE 59 H 0.02 0.15 -0.36 -0.55 8.25 7.51 2krsA2 ILE 59 HA -0.00 0.21 0.99 -0.75 4.18 4.62 2krsA2 ILE 59 HB 0.09 -0.01 0.09 -0.04 1.89 2.03 2krsA2 ILE 59 HG12 0.02 0.00 -0.16 -0.04 1.49 1.31 2krsA2 ILE 59 HG13 0.07 -0.12 -0.45 -0.04 1.21 0.67 2krsA2 ILE 59 HG23 -0.12 0.02 -0.25 -0.04 0.93 0.53 2krsA2 ILE 59 HD13 0.08 0.01 -0.23 -0.04 0.88 0.70 2krsA2 THR 60 H -0.06 0.48 0.22 -0.55 8.28 8.37 2krsA2 THR 60 HA -0.09 0.15 0.91 -0.75 4.39 4.61 2krsA2 THR 60 HB -0.04 -0.03 0.01 -0.04 4.32 4.22 2krsA2 THR 60 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 2krsA2 ILE 61 H -0.15 0.15 0.11 -0.55 8.25 7.82 2krsA2 ILE 61 HA -0.14 0.06 0.65 -0.75 4.18 4.00 2krsA2 ILE 61 HB -0.10 -0.01 0.10 -0.04 1.89 1.84 2krsA2 ILE 61 HG12 -0.32 -0.00 -0.14 -0.04 1.49 0.98 2krsA2 ILE 61 HG13 -0.56 -0.07 -0.07 -0.04 1.21 0.47 2krsA2 ILE 61 HG23 -0.07 0.04 -0.19 -0.04 0.93 0.67 2krsA2 ILE 61 HD13 -0.15 0.00 -0.05 -0.04 0.88 0.64 2krsA2 VAL 62 H -0.06 0.45 0.33 -0.55 8.24 8.40 2krsA2 VAL 62 HA -0.03 0.10 0.78 -0.75 4.13 4.23 2krsA2 VAL 62 HB -0.02 -0.06 0.02 -0.04 2.12 2.01 2krsA2 VAL 62 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 2krsA2 VAL 62 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 2krsA2 ASN 63 H -0.01 0.07 0.12 -0.55 8.53 8.17 2krsA2 ASN 63 HA -0.01 -0.03 0.30 -0.75 4.76 4.27 2krsA2 ASN 63 HB2 -0.01 -0.04 -0.29 -0.04 2.88 2.49 2krsA2 ASN 63 HB3 -0.01 0.20 0.44 -0.04 2.79 3.37 2krsA2 ASN 63 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2krsA2 ASN 63 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 2krsA2 GLU 64 H -0.01 0.08 0.17 -0.55 8.60 8.29 2krsA2 GLU 64 HA 0.00 -0.06 0.38 -0.75 4.29 3.86 2krsA2 GLU 64 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2krsA2 GLU 64 HB3 -0.00 -0.02 0.16 -0.04 1.99 2.09 2krsA2 GLU 64 HG2 -0.01 -0.04 0.14 -0.04 2.34 2.40 2krsA2 GLU 64 HG3 -0.00 0.03 -0.10 -0.04 2.34 2.22 2krsA2 GLY 65 H 0.01 -0.13 0.27 -0.55 8.43 8.03 2krsA2 GLY 65 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 2krsA2 GLY 65 HA3 0.01 0.20 0.58 -0.51 4.01 4.29 2krsA2 SER 66 H 0.02 -0.08 0.27 -0.55 8.46 8.12 2krsA2 SER 66 HA 0.03 0.14 0.57 -0.75 4.49 4.47 2krsA2 SER 66 HB2 0.03 -0.02 -0.14 -0.04 3.95 3.78 2krsA2 SER 66 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 2krsA2 LEU 67 H 0.04 0.17 0.12 -0.55 8.37 8.15 2krsA2 LEU 67 HA 0.05 0.08 0.75 -0.75 4.35 4.47 2krsA2 LEU 67 HB2 0.04 -0.03 0.11 -0.04 1.64 1.72 2krsA2 LEU 67 HB3 0.05 0.01 0.14 -0.04 1.64 1.79 2krsA2 LEU 67 HG 0.04 -0.02 0.01 -0.04 1.64 1.63 2krsA2 LEU 67 HD13 0.08 -0.05 -0.10 -0.04 0.93 0.82 2krsA2 LEU 67 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 2krsA2 GLU 68 H 0.05 0.14 0.20 -0.55 8.60 8.44 2krsA2 GLU 68 HA 0.10 0.07 0.48 -0.75 4.29 4.18 2krsA2 GLU 68 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2krsA2 GLU 68 HB3 0.03 -0.01 0.06 -0.04 1.99 2.02 2krsA2 GLU 68 HG2 -0.06 0.10 -0.16 -0.04 2.34 2.18 2krsA2 GLU 68 HG3 -0.09 -0.02 0.08 -0.04 2.34 2.27 2krsA2 HIS 69 H -0.15 0.16 0.20 -0.55 8.41 8.07 2krsA2 HIS 69 HA 0.06 0.18 0.88 -0.75 4.63 4.99 2krsA2 HIS 69 HB2 -0.07 0.01 0.02 -0.04 3.26 3.18 2krsA2 HIS 69 HB3 -0.01 0.06 -0.05 -0.04 3.20 3.16 2krsA2 HIS 69 HD2 -0.09 -0.01 -0.15 -0.04 6.97 6.66 2krsA2 HIS 69 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 2krsA2 HIS 70 H -0.18 0.27 0.17 -0.55 8.41 8.12 2krsA2 HIS 70 HA -0.17 0.12 0.66 -0.75 4.63 4.48 2krsA2 HIS 70 HB2 -0.07 -0.04 0.12 -0.04 3.26 3.23 2krsA2 HIS 70 HB3 -0.09 0.06 -0.19 -0.04 3.20 2.93 2krsA2 HIS 70 HD2 -0.37 0.18 -0.11 -0.04 6.97 6.63 2krsA2 HIS 70 HE1 0.07 0.02 -0.05 -0.04 7.75 7.74 2krsA2 HIS 71 H 0.12 0.13 0.15 -0.55 8.41 8.27 2krsA2 HIS 71 HA 0.04 0.10 0.52 -0.75 4.63 4.53 2krsA2 HIS 71 HB2 -0.02 0.03 0.15 -0.04 3.26 3.38 2krsA2 HIS 71 HB3 -0.05 -0.06 0.11 -0.04 3.20 3.16 2krsA2 HIS 71 HD2 0.03 0.01 0.03 -0.04 6.97 7.00 2krsA2 HIS 71 HE1 0.00 0.04 0.01 -0.04 7.75 7.76 2krsA2 HIS 72 H 0.28 0.17 0.19 -0.55 8.41 8.51 2krsA2 HIS 72 HA 0.25 0.17 0.49 -0.75 4.63 4.79 2krsA2 HIS 72 HB2 0.11 0.04 0.14 -0.04 3.26 3.51 2krsA2 HIS 72 HB3 0.04 0.03 0.11 -0.04 3.20 3.35 2krsA2 HIS 72 HD2 0.06 0.03 -0.10 -0.04 6.97 6.92 2krsA2 HIS 72 HE1 0.08 0.01 0.01 -0.04 7.75 7.81 2krsA2 HIS 73 H -0.04 -0.07 -0.53 -0.55 8.41 7.23 2krsA2 HIS 73 HA -0.14 0.09 0.40 -0.75 4.63 4.23 2krsA2 HIS 73 HB2 -0.20 -0.05 0.06 -0.04 3.26 3.02 2krsA2 HIS 73 HB3 -0.09 0.00 -0.00 -0.04 3.20 3.08 2krsA2 HIS 73 HD2 -0.07 -0.03 0.01 -0.04 6.97 6.84 2krsA2 HIS 73 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 2krsA2 HIS 74 H 0.04 0.07 -0.30 -0.55 8.41 7.68 2krsA2 HIS 74 HA 0.10 0.03 0.11 -0.75 4.63 4.12 2krsA2 HIS 74 HB2 -0.01 0.24 -0.33 -0.04 3.26 3.12 2krsA2 HIS 74 HB3 0.02 -0.03 0.03 -0.04 3.20 3.19 2krsA2 HIS 74 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.93 2krsA2 HIS 74 HE1 0.19 -0.04 -0.03 -0.04 7.75 7.83