============================================================================= 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 -3.218 -8.955 9.205 -99.200 -91.000 TRP 42 1.040 4.980 -4.150 6.974 -99.200 -91.000 TRP6 42 1.020 4.589 -5.326 4.925 -99.200 -91.000 TYR 43 0.840 6.097 3.968 4.202 -99.200 -91.000 PHE 47 1.000 -7.183 3.366 -5.512 -99.200 -91.000 TYR 53 0.840 -1.180 -0.850 7.230 -99.200 -91.000 TYR 58 0.840 8.393 -4.336 -5.050 -99.200 -91.000 HIS 69 0.900 15.185 18.285 -7.959 -99.200 -91.000 HIS 70 0.900 13.242 19.794 -11.852 -99.200 -91.000 HIS 71 0.900 16.591 12.333 -14.196 -99.200 -91.000 HIS 72 0.900 15.038 13.544 -20.257 -99.200 -91.000 HIS 73 0.900 20.669 17.937 -17.355 -99.200 -91.000 HIS 74 0.900 15.093 21.726 -19.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA5 MET 1 HA -0.01 -0.06 0.23 -0.75 4.52 3.92 2krsA5 MET 1 HB2 0.00 -0.00 0.06 -0.04 2.15 2.17 2krsA5 MET 1 HB3 0.00 0.07 0.09 -0.04 2.03 2.15 2krsA5 MET 1 HG2 -0.01 -0.01 -0.08 -0.04 2.63 2.48 2krsA5 MET 1 HG3 -0.03 -0.06 -0.19 -0.04 2.56 2.24 2krsA5 MET 1 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.00 2krsA5 GLN 2 H -0.02 0.16 0.08 -0.55 8.47 8.15 2krsA5 GLN 2 HA -0.01 0.21 1.04 -0.75 4.36 4.85 2krsA5 GLN 2 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.16 2krsA5 GLN 2 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 2krsA5 GLN 2 HG2 0.01 -0.05 -0.10 -0.04 2.40 2.22 2krsA5 GLN 2 HG3 0.01 0.15 -0.15 -0.04 2.39 2.35 2krsA5 GLN 2 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 2krsA5 GLN 2 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 2krsA5 GLY 3 H -0.04 0.30 0.20 -0.55 8.43 8.34 2krsA5 GLY 3 HA2 -0.08 0.04 0.77 -0.51 4.01 4.22 2krsA5 GLY 3 HA3 -0.10 -0.01 0.26 -0.51 4.01 3.66 2krsA5 VAL 4 H -0.08 0.63 0.32 -0.55 8.24 8.56 2krsA5 VAL 4 HA -0.05 0.21 0.96 -0.75 4.13 4.48 2krsA5 VAL 4 HB -0.05 -0.01 0.06 -0.04 2.12 2.09 2krsA5 VAL 4 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.67 2krsA5 VAL 4 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.71 2krsA5 VAL 5 H -0.06 0.57 0.16 -0.55 8.24 8.36 2krsA5 VAL 5 HA -0.02 0.16 0.67 -0.75 4.13 4.18 2krsA5 VAL 5 HB -0.07 0.10 0.08 -0.04 2.12 2.20 2krsA5 VAL 5 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 2krsA5 VAL 5 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.72 2krsA5 LYS 6 H 0.03 0.61 0.22 -0.55 8.42 8.72 2krsA5 LYS 6 HA 0.00 0.03 0.94 -0.75 4.32 4.54 2krsA5 LYS 6 HB2 0.03 0.06 0.11 -0.04 1.87 2.03 2krsA5 LYS 6 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 2krsA5 LYS 6 HG2 -0.02 0.06 -0.46 -0.04 1.46 1.00 2krsA5 LYS 6 HG3 -0.02 0.01 -0.10 -0.04 1.46 1.31 2krsA5 LYS 6 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2krsA5 LYS 6 HD3 -0.02 0.07 -0.09 -0.04 1.68 1.60 2krsA5 LYS 6 HE2 -0.03 0.02 -0.13 -0.04 2.99 2.81 2krsA5 LYS 6 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 2krsA5 VAL 7 H -0.01 0.22 0.15 -0.55 8.24 8.05 2krsA5 VAL 7 HA 0.02 0.14 0.71 -0.75 4.13 4.23 2krsA5 VAL 7 HB -0.17 -0.10 0.04 -0.04 2.12 1.84 2krsA5 VAL 7 HG13 -0.18 0.00 -0.22 -0.04 0.97 0.53 2krsA5 VAL 7 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 2krsA5 ASN 8 H -0.05 0.17 0.15 -0.55 8.53 8.25 2krsA5 ASN 8 HA -0.01 0.14 0.61 -0.75 4.76 4.75 2krsA5 ASN 8 HB2 -0.01 0.02 0.13 -0.04 2.88 2.99 2krsA5 ASN 8 HB3 0.01 0.01 0.09 -0.04 2.79 2.85 2krsA5 ASN 8 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 2krsA5 ASN 8 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2krsA5 SER 9 H -0.08 0.06 -0.21 -0.55 8.46 7.69 2krsA5 SER 9 HA -0.03 0.15 0.53 -0.75 4.49 4.38 2krsA5 SER 9 HB2 -0.03 0.10 -0.14 -0.04 3.95 3.84 2krsA5 SER 9 HB3 -0.06 0.03 -0.04 -0.04 3.93 3.83 2krsA5 ALA 10 H -0.04 0.09 0.12 -0.55 8.40 8.03 2krsA5 ALA 10 HA -0.04 0.15 0.49 -0.75 4.34 4.18 2krsA5 ALA 10 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39 2krsA5 LEU 11 H -0.05 0.73 0.36 -0.55 8.37 8.86 2krsA5 LEU 11 HA -0.08 0.10 0.93 -0.75 4.35 4.55 2krsA5 LEU 11 HB2 -0.11 0.02 -0.10 -0.04 1.64 1.41 2krsA5 LEU 11 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.55 2krsA5 LEU 11 HG 0.01 0.19 -0.19 -0.04 1.64 1.62 2krsA5 LEU 11 HD13 -0.14 -0.05 0.07 -0.04 0.93 0.78 2krsA5 LEU 11 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.75 2krsA5 ASN 12 H -0.00 0.12 0.16 -0.55 8.53 8.26 2krsA5 ASN 12 HA 0.02 0.19 0.76 -0.75 4.76 4.98 2krsA5 ASN 12 HB2 0.05 -0.04 0.12 -0.04 2.88 2.97 2krsA5 ASN 12 HB3 0.05 0.05 0.02 -0.04 2.79 2.87 2krsA5 ASN 12 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 2krsA5 ASN 12 HD22 0.01 0.01 -0.01 -0.04 7.74 7.72 2krsA5 MET 13 H 0.04 0.42 0.31 -0.55 8.47 8.70 2krsA5 MET 13 HA 0.11 0.26 0.91 -0.75 4.52 5.04 2krsA5 MET 13 HB2 0.04 0.00 -0.21 -0.04 2.15 1.95 2krsA5 MET 13 HB3 0.05 -0.08 -0.10 -0.04 2.03 1.86 2krsA5 MET 13 HG2 0.07 0.04 -0.23 -0.04 2.63 2.47 2krsA5 MET 13 HG3 0.09 0.16 0.00 -0.04 2.56 2.77 2krsA5 MET 13 HE3 0.06 0.01 -0.38 -0.04 2.10 1.75 2krsA5 ARG 14 H 0.12 0.47 0.31 -0.55 8.46 8.80 2krsA5 ARG 14 HA 0.04 0.31 0.99 -0.75 4.34 4.93 2krsA5 ARG 14 HB2 -0.03 0.04 0.06 -0.04 1.90 1.93 2krsA5 ARG 14 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.78 2krsA5 ARG 14 HG2 0.05 0.33 -0.20 -0.04 1.67 1.81 2krsA5 ARG 14 HG3 0.08 -0.07 -0.35 -0.04 1.67 1.30 2krsA5 ARG 14 HD2 -0.05 0.16 -0.11 -0.04 3.22 3.18 2krsA5 ARG 14 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 2krsA5 SER 15 H -0.03 0.26 0.17 -0.55 8.46 8.31 2krsA5 SER 15 HA -0.03 0.20 0.55 -0.75 4.49 4.45 2krsA5 SER 15 HB2 -0.06 0.05 0.15 -0.04 3.95 4.04 2krsA5 SER 15 HB3 -0.29 -0.04 0.17 -0.04 3.93 3.73 2krsA5 GLY 16 H -0.65 0.04 -0.08 -0.55 8.43 7.19 2krsA5 GLY 16 HA2 -0.74 0.23 0.61 -0.51 4.01 3.60 2krsA5 GLY 16 HA3 -0.85 0.03 0.21 -0.51 4.01 2.90 2krsA5 PRO 17 HA -1.41 0.10 0.47 -0.51 4.44 3.09 2krsA5 PRO 17 HB2 -0.47 0.02 0.17 -0.04 2.28 1.96 2krsA5 PRO 17 HB3 -0.59 0.08 0.04 -0.04 2.02 1.51 2krsA5 PRO 17 HG2 -0.24 0.03 0.06 -0.04 2.03 1.83 2krsA5 PRO 17 HG3 -0.39 0.05 -0.00 -0.04 2.03 1.65 2krsA5 PRO 17 HD2 -0.33 0.11 0.03 -0.04 3.68 3.44 2krsA5 PRO 17 HD3 -0.78 0.16 0.12 -0.04 3.65 3.11 2krsA5 GLY 18 H -0.46 0.48 -0.14 -0.55 8.43 7.76 2krsA5 GLY 18 HA2 -0.22 0.09 0.51 -0.51 4.01 3.87 2krsA5 GLY 18 HA3 -0.13 0.08 0.24 -0.51 4.01 3.69 2krsA5 SER 19 H -0.09 0.25 0.10 -0.55 8.46 8.17 2krsA5 SER 19 HA -0.02 0.12 0.39 -0.75 4.49 4.22 2krsA5 SER 19 HB2 0.08 0.02 0.12 -0.04 3.95 4.13 2krsA5 SER 19 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 2krsA5 ASN 20 H -0.16 -0.03 -0.82 -0.55 8.53 6.97 2krsA5 ASN 20 HA -0.09 0.16 0.59 -0.75 4.76 4.67 2krsA5 ASN 20 HB2 -0.30 -0.00 -0.04 -0.04 2.88 2.50 2krsA5 ASN 20 HB3 -0.19 0.05 0.11 -0.04 2.79 2.72 2krsA5 ASN 20 HD21 -0.07 0.02 -0.02 -0.04 7.03 6.91 2krsA5 ASN 20 HD22 -0.13 0.03 -0.02 -0.04 7.74 7.58 2krsA5 TYR 21 H -0.03 0.46 -0.32 -0.55 8.29 7.85 2krsA5 TYR 21 HA -0.06 0.13 0.61 -0.75 4.56 4.49 2krsA5 TYR 21 HB2 -0.13 0.21 0.17 -0.04 3.06 3.27 2krsA5 TYR 21 HB3 -0.06 -0.14 0.18 -0.04 2.98 2.92 2krsA5 TYR 21 HD2 -0.16 0.06 -0.03 -0.04 7.15 6.99 2krsA5 TYR 21 HE2 -0.14 0.04 -0.20 -0.04 6.85 6.51 2krsA5 GLY 22 H 0.02 0.07 -0.36 -0.55 8.43 7.62 2krsA5 GLY 22 HA2 0.03 0.02 0.29 -0.51 4.01 3.83 2krsA5 GLY 22 HA3 0.03 0.12 0.34 -0.51 4.01 4.00 2krsA5 VAL 23 H 0.03 0.10 0.15 -0.55 8.24 7.97 2krsA5 VAL 23 HA 0.04 0.34 0.84 -0.75 4.13 4.61 2krsA5 VAL 23 HB 0.03 -0.05 0.09 -0.04 2.12 2.16 2krsA5 VAL 23 HG13 0.02 -0.01 0.11 -0.04 0.97 1.05 2krsA5 VAL 23 HG23 0.03 -0.05 0.06 -0.04 0.95 0.95 2krsA5 ILE 24 H 0.04 0.62 0.34 -0.55 8.25 8.70 2krsA5 ILE 24 HA 0.03 0.17 0.79 -0.75 4.18 4.42 2krsA5 ILE 24 HB 0.03 0.00 0.07 -0.04 1.89 1.95 2krsA5 ILE 24 HG12 0.04 0.06 -0.20 -0.04 1.49 1.35 2krsA5 ILE 24 HG13 0.04 -0.02 -0.35 -0.04 1.21 0.84 2krsA5 ILE 24 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2krsA5 ILE 24 HD13 0.02 0.01 -0.29 -0.04 0.88 0.58 2krsA5 GLY 25 H 0.04 0.15 0.12 -0.55 8.43 8.19 2krsA5 GLY 25 HA2 0.04 0.11 0.35 -0.51 4.01 3.99 2krsA5 GLY 25 HA3 0.05 0.09 0.27 -0.51 4.01 3.91 2krsA5 THR 26 H 0.04 0.24 0.12 -0.55 8.28 8.13 2krsA5 THR 26 HA 0.01 0.23 0.98 -0.75 4.39 4.86 2krsA5 THR 26 HB 0.01 -0.01 0.06 -0.04 4.32 4.35 2krsA5 THR 26 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 2krsA5 LEU 27 H -0.02 0.91 0.33 -0.55 8.37 9.04 2krsA5 LEU 27 HA -0.11 0.14 0.87 -0.75 4.35 4.51 2krsA5 LEU 27 HB2 -0.05 -0.01 -0.04 -0.04 1.64 1.50 2krsA5 LEU 27 HB3 -0.13 0.06 -0.05 -0.04 1.64 1.48 2krsA5 LEU 27 HG -0.02 -0.07 -0.37 -0.04 1.64 1.15 2krsA5 LEU 27 HD13 -0.02 0.00 -0.25 -0.04 0.93 0.62 2krsA5 LEU 27 HD23 -0.14 0.04 -0.24 -0.04 0.89 0.51 2krsA5 ARG 28 H -0.13 0.18 0.16 -0.55 8.46 8.12 2krsA5 ARG 28 HA -0.05 0.15 0.85 -0.75 4.34 4.52 2krsA5 ARG 28 HB2 -0.06 0.01 0.07 -0.04 1.90 1.89 2krsA5 ARG 28 HB3 -0.04 0.04 0.08 -0.04 1.80 1.84 2krsA5 ARG 28 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.48 2krsA5 ARG 28 HG3 -0.03 -0.05 -0.32 -0.04 1.67 1.23 2krsA5 ARG 28 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2krsA5 ARG 28 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2krsA5 ASN 29 H -0.04 0.11 0.09 -0.55 8.53 8.14 2krsA5 ASN 29 HA -0.04 0.22 0.40 -0.75 4.76 4.59 2krsA5 ASN 29 HB2 -0.02 -0.01 0.23 -0.04 2.88 3.03 2krsA5 ASN 29 HB3 -0.03 0.05 0.20 -0.04 2.79 2.96 2krsA5 ASN 29 HD21 -0.02 0.23 0.10 -0.04 7.03 7.30 2krsA5 ASN 29 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.62 2krsA5 ASN 30 H -0.03 0.45 0.27 -0.55 8.53 8.67 2krsA5 ASN 30 HA -0.03 0.00 0.38 -0.75 4.76 4.36 2krsA5 ASN 30 HB2 -0.02 -0.07 -0.23 -0.04 2.88 2.52 2krsA5 ASN 30 HB3 -0.02 0.16 0.17 -0.04 2.79 3.06 2krsA5 ASN 30 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2krsA5 ASN 30 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 2krsA5 ASP 31 H -0.07 0.33 -1.21 -0.55 8.40 6.90 2krsA5 ASP 31 HA -0.05 0.00 0.48 -0.75 4.63 4.31 2krsA5 ASP 31 HB2 -0.17 0.24 0.10 -0.04 2.71 2.84 2krsA5 ASP 31 HB3 -0.31 0.01 -0.02 -0.04 2.70 2.33 2krsA5 LYS 32 H -0.02 0.09 0.24 -0.55 8.42 8.18 2krsA5 LYS 32 HA -0.05 0.22 0.99 -0.75 4.32 4.72 2krsA5 LYS 32 HB2 -0.00 0.08 0.01 -0.04 1.87 1.91 2krsA5 LYS 32 HB3 -0.01 0.02 0.04 -0.04 1.79 1.79 2krsA5 LYS 32 HG2 0.03 -0.05 0.18 -0.04 1.46 1.57 2krsA5 LYS 32 HG3 0.06 -0.03 0.02 -0.04 1.46 1.48 2krsA5 LYS 32 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2krsA5 LYS 32 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2krsA5 LYS 32 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 2krsA5 LYS 32 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2krsA5 VAL 33 H -0.03 0.75 0.29 -0.55 8.24 8.70 2krsA5 VAL 33 HA 0.11 0.17 0.88 -0.75 4.13 4.54 2krsA5 VAL 33 HB 0.03 -0.02 0.02 -0.04 2.12 2.11 2krsA5 VAL 33 HG13 -0.19 -0.01 -0.36 -0.04 0.97 0.37 2krsA5 VAL 33 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 2krsA5 GLU 34 H 0.07 0.27 0.29 -0.55 8.60 8.68 2krsA5 GLU 34 HA 0.01 0.28 0.95 -0.75 4.29 4.77 2krsA5 GLU 34 HB2 0.03 -0.07 0.21 -0.04 2.09 2.21 2krsA5 GLU 34 HB3 0.01 0.11 0.04 -0.04 1.99 2.12 2krsA5 GLU 34 HG2 0.02 0.13 0.03 -0.04 2.34 2.48 2krsA5 GLU 34 HG3 0.04 -0.08 0.01 -0.04 2.34 2.27 2krsA5 ILE 35 H -0.00 0.46 0.16 -0.55 8.25 8.32 2krsA5 ILE 35 HA -0.00 0.35 0.90 -0.75 4.18 4.67 2krsA5 ILE 35 HB -0.00 0.03 0.01 -0.04 1.89 1.88 2krsA5 ILE 35 HG12 -0.04 -0.11 -0.19 -0.04 1.49 1.12 2krsA5 ILE 35 HG13 -0.08 -0.03 -0.13 -0.04 1.21 0.93 2krsA5 ILE 35 HG23 0.08 0.02 -0.19 -0.04 0.93 0.80 2krsA5 ILE 35 HD13 -0.06 0.06 -0.19 -0.04 0.88 0.65 2krsA5 ILE 36 H -0.01 0.34 0.15 -0.55 8.25 8.19 2krsA5 ILE 36 HA 0.01 0.17 0.69 -0.75 4.18 4.30 2krsA5 ILE 36 HB -0.02 -0.04 0.08 -0.04 1.89 1.86 2krsA5 ILE 36 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.37 2krsA5 ILE 36 HG13 -0.02 0.02 -0.24 -0.04 1.21 0.93 2krsA5 ILE 36 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2krsA5 ILE 36 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 2krsA5 LYS 37 H 0.04 0.16 0.22 -0.55 8.42 8.29 2krsA5 LYS 37 HA 0.08 0.11 0.40 -0.75 4.32 4.16 2krsA5 LYS 37 HB2 0.05 0.19 -0.31 -0.04 1.87 1.75 2krsA5 LYS 37 HB3 0.08 -0.05 -0.16 -0.04 1.79 1.63 2krsA5 LYS 37 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 2krsA5 LYS 37 HG3 0.05 0.05 0.16 -0.04 1.46 1.67 2krsA5 LYS 37 HD2 0.04 -0.01 0.02 -0.04 1.69 1.69 2krsA5 LYS 37 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2krsA5 LYS 37 HE2 0.06 -0.02 -0.11 -0.04 2.99 2.88 2krsA5 LYS 37 HE3 0.06 0.03 -0.12 -0.04 2.99 2.92 2krsA5 GLU 38 H 0.08 0.21 0.14 -0.55 8.60 8.47 2krsA5 GLU 38 HA 0.03 0.27 1.06 -0.75 4.29 4.90 2krsA5 GLU 38 HB2 0.00 0.00 -0.05 -0.04 2.09 2.00 2krsA5 GLU 38 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 2krsA5 GLU 38 HG2 -0.23 -0.19 -0.40 -0.04 2.34 1.48 2krsA5 GLU 38 HG3 -0.84 0.14 -0.49 -0.04 2.34 1.12 2krsA5 VAL 39 H 0.14 0.76 0.26 -0.55 8.24 8.84 2krsA5 VAL 39 HA 0.04 0.13 0.93 -0.75 4.13 4.48 2krsA5 VAL 39 HB 0.08 0.02 0.04 -0.04 2.12 2.22 2krsA5 VAL 39 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 2krsA5 VAL 39 HG23 0.09 -0.00 -0.27 -0.04 0.95 0.73 2krsA5 ASP 40 H 0.04 0.22 0.15 -0.55 8.40 8.25 2krsA5 ASP 40 HA 0.06 0.06 0.34 -0.75 4.63 4.34 2krsA5 ASP 40 HB2 0.18 0.15 -0.16 -0.04 2.71 2.84 2krsA5 ASP 40 HB3 0.22 0.02 0.25 -0.04 2.70 3.14 2krsA5 GLY 41 H -0.03 0.07 -0.48 -0.55 8.43 7.44 2krsA5 GLY 41 HA2 -0.20 0.01 0.22 -0.51 4.01 3.53 2krsA5 GLY 41 HA3 -0.18 0.13 0.54 -0.51 4.01 3.99 2krsA5 TRP 42 H 0.22 0.49 -0.60 -0.55 7.97 7.52 2krsA5 TRP 42 HA -0.01 0.09 0.66 -0.75 4.62 4.60 2krsA5 TRP 42 HB2 -0.04 0.18 0.08 -0.04 3.23 3.41 2krsA5 TRP 42 HB3 0.17 -0.01 -0.09 -0.04 3.23 3.25 2krsA5 TRP 42 HD1 -0.05 0.17 -0.02 -0.04 7.22 7.27 2krsA5 TRP 42 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 2krsA5 TRP 42 HE3 0.14 0.06 -0.34 -0.04 7.59 7.41 2krsA5 TRP 42 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.35 2krsA5 TRP 42 HZ3 0.10 -0.01 -0.24 -0.04 7.13 6.94 2krsA5 TRP 42 HH2 0.06 -0.00 -0.07 -0.04 7.19 7.13 2krsA5 TYR 43 H 0.35 0.34 0.19 -0.55 8.29 8.63 2krsA5 TYR 43 HA 0.14 0.10 0.86 -0.75 4.56 4.91 2krsA5 TYR 43 HB2 0.07 0.03 0.04 -0.04 3.06 3.16 2krsA5 TYR 43 HB3 0.03 0.06 -0.14 -0.04 2.98 2.89 2krsA5 TYR 43 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 2krsA5 TYR 43 HE2 -0.02 0.00 -0.05 -0.04 6.85 6.74 2krsA5 GLU 44 H 0.12 0.59 0.37 -0.55 8.60 9.14 2krsA5 GLU 44 HA -1.15 0.24 0.77 -0.75 4.29 3.39 2krsA5 GLU 44 HB2 -0.15 0.03 0.14 -0.04 2.09 2.07 2krsA5 GLU 44 HB3 -0.09 -0.39 0.31 -0.04 1.99 1.78 2krsA5 GLU 44 HG2 -0.25 0.01 -0.13 -0.04 2.34 1.93 2krsA5 GLU 44 HG3 -0.80 0.14 0.08 -0.04 2.34 1.71 2krsA5 ILE 45 H -0.35 0.83 0.43 -0.55 8.25 8.61 2krsA5 ILE 45 HA -0.04 0.38 0.95 -0.75 4.18 4.72 2krsA5 ILE 45 HB -0.01 -0.03 -0.12 -0.04 1.89 1.69 2krsA5 ILE 45 HG12 -0.05 0.08 -0.32 -0.04 1.49 1.17 2krsA5 ILE 45 HG13 -0.02 -0.08 -0.28 -0.04 1.21 0.79 2krsA5 ILE 45 HG23 0.00 -0.00 -0.47 -0.04 0.93 0.42 2krsA5 ILE 45 HD13 0.02 -0.01 -0.32 -0.04 0.88 0.53 2krsA5 ARG 46 H 0.02 0.35 0.26 -0.55 8.46 8.54 2krsA5 ARG 46 HA 0.02 0.34 1.10 -0.75 4.34 5.05 2krsA5 ARG 46 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.76 2krsA5 ARG 46 HB3 0.02 -0.03 0.14 -0.04 1.80 1.89 2krsA5 ARG 46 HG2 0.01 -0.10 -0.25 -0.04 1.67 1.28 2krsA5 ARG 46 HG3 0.00 0.07 -0.17 -0.04 1.67 1.53 2krsA5 ARG 46 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 2krsA5 ARG 46 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.10 2krsA5 PHE 47 H 0.11 0.99 0.34 -0.55 8.34 9.22 2krsA5 PHE 47 HA -0.01 0.08 0.76 -0.75 4.62 4.69 2krsA5 PHE 47 HB2 -0.01 0.01 -0.30 -0.04 3.15 2.81 2krsA5 PHE 47 HB3 -0.01 0.02 -0.10 -0.04 3.06 2.93 2krsA5 PHE 47 HD2 -0.01 0.06 0.04 -0.04 7.28 7.33 2krsA5 PHE 47 HE2 -0.01 0.05 0.07 -0.04 7.38 7.45 2krsA5 PHE 47 HZ -0.00 -0.00 0.05 -0.04 7.32 7.32 2krsA5 ASN 48 H -0.99 0.19 0.16 -0.55 8.53 7.35 2krsA5 ASN 48 HA -0.34 0.04 0.34 -0.75 4.76 4.05 2krsA5 ASN 48 HB2 -0.10 0.03 0.19 -0.04 2.88 2.96 2krsA5 ASN 48 HB3 -0.26 -0.01 0.03 -0.04 2.79 2.52 2krsA5 ASN 48 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 2krsA5 ASN 48 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.70 2krsA5 GLY 49 H -0.13 0.02 -0.36 -0.55 8.43 7.41 2krsA5 GLY 49 HA2 -0.05 -0.02 0.21 -0.51 4.01 3.65 2krsA5 GLY 49 HA3 -0.05 0.08 0.41 -0.51 4.01 3.93 2krsA5 LYS 50 H -0.01 0.38 -0.34 -0.55 8.42 7.89 2krsA5 LYS 50 HA 0.00 0.13 0.88 -0.75 4.32 4.57 2krsA5 LYS 50 HB2 0.05 0.10 0.02 -0.04 1.87 1.99 2krsA5 LYS 50 HB3 0.03 -0.01 -0.04 -0.04 1.79 1.72 2krsA5 LYS 50 HG2 -0.00 0.17 -0.42 -0.04 1.46 1.17 2krsA5 LYS 50 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.34 2krsA5 LYS 50 HD2 0.01 -0.04 0.06 -0.04 1.69 1.67 2krsA5 LYS 50 HD3 -0.00 0.19 0.05 -0.04 1.68 1.88 2krsA5 LYS 50 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2krsA5 LYS 50 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2krsA5 VAL 51 H 0.01 0.20 0.17 -0.55 8.24 8.07 2krsA5 VAL 51 HA -0.02 0.28 1.14 -0.75 4.13 4.78 2krsA5 VAL 51 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 2krsA5 VAL 51 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 2krsA5 VAL 51 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.76 2krsA5 GLY 52 H -0.08 0.67 0.37 -0.55 8.43 8.84 2krsA5 GLY 52 HA2 0.10 0.26 0.74 -0.51 4.01 4.59 2krsA5 GLY 52 HA3 0.05 -0.09 0.26 -0.51 4.01 3.71 2krsA5 TYR 53 H 0.20 0.52 0.32 -0.55 8.29 8.78 2krsA5 TYR 53 HA 0.15 0.33 0.94 -0.75 4.56 5.22 2krsA5 TYR 53 HB2 -0.03 0.05 -0.23 -0.04 3.06 2.80 2krsA5 TYR 53 HB3 0.31 -0.07 -0.14 -0.04 2.98 3.04 2krsA5 TYR 53 HD2 0.06 0.01 -0.65 -0.04 7.15 6.53 2krsA5 TYR 53 HE2 -0.01 0.05 -0.09 -0.04 6.85 6.76 2krsA5 ALA 54 H 0.40 0.45 0.22 -0.55 8.40 8.93 2krsA5 ALA 54 HA 0.35 0.15 0.83 -0.75 4.34 4.91 2krsA5 ALA 54 HB3 0.15 0.03 -0.12 -0.04 1.41 1.42 2krsA5 SER 55 H 0.25 0.16 0.11 -0.55 8.46 8.44 2krsA5 SER 55 HA -0.54 0.07 0.45 -0.75 4.49 3.71 2krsA5 SER 55 HB2 0.07 0.08 0.13 -0.04 3.95 4.18 2krsA5 SER 55 HB3 0.21 0.00 0.12 -0.04 3.93 4.22 2krsA5 LYS 56 H -0.36 0.16 0.23 -0.55 8.42 7.90 2krsA5 LYS 56 HA 0.18 0.14 0.48 -0.75 4.32 4.38 2krsA5 LYS 56 HB2 0.10 0.04 0.10 -0.04 1.87 2.07 2krsA5 LYS 56 HB3 -0.09 0.26 0.22 -0.04 1.79 2.13 2krsA5 LYS 56 HG2 -0.30 -0.14 0.18 -0.04 1.46 1.16 2krsA5 LYS 56 HG3 -0.15 0.03 -0.08 -0.04 1.46 1.23 2krsA5 LYS 56 HD2 -0.10 0.01 0.02 -0.04 1.69 1.58 2krsA5 LYS 56 HD3 -0.24 0.11 0.09 -0.04 1.68 1.60 2krsA5 LYS 56 HE2 -0.23 -0.03 0.04 -0.04 2.99 2.72 2krsA5 LYS 56 HE3 -0.14 -0.01 0.01 -0.04 2.99 2.81 2krsA5 SER 57 H -0.19 -0.01 -0.11 -0.55 8.46 7.60 2krsA5 SER 57 HA -0.20 0.13 0.42 -0.75 4.49 4.09 2krsA5 SER 57 HB2 -0.56 -0.06 0.04 -0.04 3.95 3.33 2krsA5 SER 57 HB3 -0.47 0.06 0.04 -0.04 3.93 3.51 2krsA5 TYR 58 H -0.08 0.01 -0.34 -0.55 8.29 7.33 2krsA5 TYR 58 HA -0.03 0.24 0.71 -0.75 4.56 4.73 2krsA5 TYR 58 HB2 -0.00 -0.05 0.02 -0.04 3.06 2.99 2krsA5 TYR 58 HB3 -0.01 0.02 0.12 -0.04 2.98 3.07 2krsA5 TYR 58 HD2 -0.01 0.10 0.07 -0.04 7.15 7.28 2krsA5 TYR 58 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 2krsA5 ILE 59 H -0.01 0.29 -0.65 -0.55 8.25 7.33 2krsA5 ILE 59 HA -0.02 0.12 0.89 -0.75 4.18 4.41 2krsA5 ILE 59 HB 0.01 -0.00 0.06 -0.04 1.89 1.92 2krsA5 ILE 59 HG12 0.09 -0.10 -0.52 -0.04 1.49 0.92 2krsA5 ILE 59 HG13 0.12 -0.05 -0.37 -0.04 1.21 0.88 2krsA5 ILE 59 HG23 -0.20 -0.03 -0.27 -0.04 0.93 0.39 2krsA5 ILE 59 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 2krsA5 THR 60 H -0.08 0.46 0.20 -0.55 8.28 8.31 2krsA5 THR 60 HA -0.11 0.16 0.93 -0.75 4.39 4.61 2krsA5 THR 60 HB -0.06 0.01 0.09 -0.04 4.32 4.32 2krsA5 THR 60 HG23 -0.06 -0.00 -0.12 -0.04 1.22 0.99 2krsA5 ILE 61 H -0.15 0.18 0.12 -0.55 8.25 7.86 2krsA5 ILE 61 HA -0.14 -0.03 0.61 -0.75 4.18 3.87 2krsA5 ILE 61 HB -0.11 0.06 0.10 -0.04 1.89 1.89 2krsA5 ILE 61 HG12 -0.31 -0.03 -0.10 -0.04 1.49 1.01 2krsA5 ILE 61 HG13 -0.42 -0.03 -0.10 -0.04 1.21 0.62 2krsA5 ILE 61 HG23 -0.07 0.03 -0.18 -0.04 0.93 0.67 2krsA5 ILE 61 HD13 -0.17 -0.00 -0.05 -0.04 0.88 0.62 2krsA5 VAL 62 H -0.07 0.13 0.16 -0.55 8.24 7.91 2krsA5 VAL 62 HA -0.05 0.01 0.50 -0.75 4.13 3.83 2krsA5 VAL 62 HB -0.04 -0.00 0.21 -0.04 2.12 2.25 2krsA5 VAL 62 HG13 -0.03 -0.04 -0.06 -0.04 0.97 0.81 2krsA5 VAL 62 HG23 -0.04 -0.03 0.11 -0.04 0.95 0.95 2krsA5 ASN 63 H -0.05 0.06 0.15 -0.55 8.53 8.15 2krsA5 ASN 63 HA -0.05 -0.01 0.27 -0.75 4.76 4.21 2krsA5 ASN 63 HB2 -0.03 -0.04 -0.21 -0.04 2.88 2.56 2krsA5 ASN 63 HB3 -0.03 0.22 0.15 -0.04 2.79 3.09 2krsA5 ASN 63 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 2krsA5 ASN 63 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 2krsA5 GLU 64 H -0.03 0.03 0.09 -0.55 8.60 8.13 2krsA5 GLU 64 HA -0.03 -0.09 0.40 -0.75 4.29 3.82 2krsA5 GLU 64 HB2 -0.03 0.27 -0.17 -0.04 2.09 2.11 2krsA5 GLU 64 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 2krsA5 GLU 64 HG2 -0.02 -0.02 -0.10 -0.04 2.34 2.16 2krsA5 GLU 64 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.24 2krsA5 GLY 65 H -0.04 0.03 0.08 -0.55 8.43 7.96 2krsA5 GLY 65 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.74 2krsA5 GLY 65 HA3 -0.03 0.07 0.44 -0.51 4.01 3.97 2krsA5 SER 66 H -0.04 0.11 0.13 -0.55 8.46 8.11 2krsA5 SER 66 HA -0.05 -0.01 0.41 -0.75 4.49 4.09 2krsA5 SER 66 HB2 -0.09 -0.00 0.14 -0.04 3.95 3.96 2krsA5 SER 66 HB3 -0.07 0.00 0.05 -0.04 3.93 3.88 2krsA5 LEU 67 H -0.11 0.79 0.22 -0.55 8.37 8.72 2krsA5 LEU 67 HA -0.21 -0.03 0.23 -0.75 4.35 3.59 2krsA5 LEU 67 HB2 -0.04 0.23 -0.15 -0.04 1.64 1.64 2krsA5 LEU 67 HB3 -0.03 -0.17 0.13 -0.04 1.64 1.52 2krsA5 LEU 67 HG -0.06 -0.12 -0.57 -0.04 1.64 0.85 2krsA5 LEU 67 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 2krsA5 LEU 67 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 2krsA5 GLU 68 H 0.02 0.04 0.10 -0.55 8.60 8.21 2krsA5 GLU 68 HA 0.11 -0.04 0.41 -0.75 4.29 4.02 2krsA5 GLU 68 HB2 -0.01 -0.02 -0.04 -0.04 2.09 1.97 2krsA5 GLU 68 HB3 -0.03 0.25 0.09 -0.04 1.99 2.26 2krsA5 GLU 68 HG2 -0.07 0.00 0.00 -0.04 2.34 2.23 2krsA5 GLU 68 HG3 -0.05 -0.05 -0.14 -0.04 2.34 2.06 2krsA5 HIS 69 H 0.50 0.20 0.12 -0.55 8.41 8.70 2krsA5 HIS 69 HA -0.01 0.15 0.64 -0.75 4.63 4.66 2krsA5 HIS 69 HB2 -0.39 -0.06 0.07 -0.04 3.26 2.84 2krsA5 HIS 69 HB3 -0.12 0.20 -0.24 -0.04 3.20 2.99 2krsA5 HIS 69 HD2 -0.06 0.02 -0.08 -0.04 6.97 6.80 2krsA5 HIS 69 HE1 0.05 0.00 -0.02 -0.04 7.75 7.74 2krsA5 HIS 70 H -0.25 0.21 0.13 -0.55 8.41 7.96 2krsA5 HIS 70 HA -0.19 0.06 0.32 -0.75 4.63 4.07 2krsA5 HIS 70 HB2 -0.38 0.19 -0.10 -0.04 3.26 2.93 2krsA5 HIS 70 HB3 -0.22 0.04 0.21 -0.04 3.20 3.18 2krsA5 HIS 70 HD2 -0.13 0.04 0.05 -0.04 6.97 6.88 2krsA5 HIS 70 HE1 0.06 0.01 -0.03 -0.04 7.75 7.75 2krsA5 HIS 71 H 0.13 0.02 -0.55 -0.55 8.41 7.46 2krsA5 HIS 71 HA -0.32 0.16 0.39 -0.75 4.63 4.11 2krsA5 HIS 71 HB2 -0.08 0.05 -0.02 -0.04 3.26 3.17 2krsA5 HIS 71 HB3 -0.06 0.02 -0.07 -0.04 3.20 3.05 2krsA5 HIS 71 HD2 0.01 0.03 -0.20 -0.04 6.97 6.77 2krsA5 HIS 71 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.73 2krsA5 HIS 72 H -1.09 0.02 -0.19 -0.55 8.41 6.60 2krsA5 HIS 72 HA -0.26 0.09 0.29 -0.75 4.63 3.99 2krsA5 HIS 72 HB2 -0.64 -0.04 0.03 -0.04 3.26 2.57 2krsA5 HIS 72 HB3 -0.33 0.03 -0.17 -0.04 3.20 2.69 2krsA5 HIS 72 HD2 -0.04 -0.02 -0.00 -0.04 6.97 6.86 2krsA5 HIS 72 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 2krsA5 HIS 73 H -0.42 0.11 -1.32 -0.55 8.41 6.23 2krsA5 HIS 73 HA -0.10 0.07 0.29 -0.75 4.63 4.13 2krsA5 HIS 73 HB2 -0.09 0.14 -0.05 -0.04 3.26 3.23 2krsA5 HIS 73 HB3 0.08 -0.06 0.08 -0.04 3.20 3.26 2krsA5 HIS 73 HD2 0.03 -0.05 0.05 -0.04 6.97 6.95 2krsA5 HIS 73 HE1 0.01 -0.08 0.04 -0.04 7.75 7.68 2krsA5 HIS 74 H 0.14 0.31 0.26 -0.55 8.41 8.57 2krsA5 HIS 74 HA 0.11 0.12 0.35 -0.75 4.63 4.46 2krsA5 HIS 74 HB2 0.03 -0.02 -0.04 -0.04 3.26 3.19 2krsA5 HIS 74 HB3 0.04 -0.01 0.05 -0.04 3.20 3.23 2krsA5 HIS 74 HD2 0.02 -0.06 0.03 -0.04 6.97 6.92 2krsA5 HIS 74 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.60