============================================================================= 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 -1.433 -9.280 9.149 -99.200 -91.000 TRP 42 1.040 5.720 -3.644 6.375 -99.200 -91.000 TRP6 42 1.020 4.731 -5.093 4.747 -99.200 -91.000 TYR 43 0.840 6.245 4.357 4.341 -99.200 -91.000 PHE 47 1.000 -7.575 1.382 -5.417 -99.200 -91.000 TYR 53 0.840 -2.019 -1.191 7.492 -99.200 -91.000 TYR 58 0.840 7.333 -4.604 -4.569 -99.200 -91.000 HIS 69 0.900 21.456 20.405 -4.672 -99.200 -91.000 HIS 70 0.900 24.888 14.965 -6.041 -99.200 -91.000 HIS 71 0.900 29.372 14.947 1.866 -99.200 -91.000 HIS 72 0.900 26.532 9.893 -2.822 -99.200 -91.000 HIS 73 0.900 31.095 14.022 -8.970 -99.200 -91.000 HIS 74 0.900 30.452 7.184 -9.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA16 MET 1 HA -0.02 -0.09 0.22 -0.75 4.52 3.88 2krsA16 MET 1 HB2 -0.01 -0.01 0.05 -0.04 2.15 2.15 2krsA16 MET 1 HB3 -0.01 0.06 0.07 -0.04 2.03 2.12 2krsA16 MET 1 HG2 -0.04 -0.07 -0.29 -0.04 2.63 2.19 2krsA16 MET 1 HG3 -0.04 -0.02 -0.03 -0.04 2.56 2.43 2krsA16 MET 1 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.93 2krsA16 GLN 2 H -0.03 0.15 0.09 -0.55 8.47 8.14 2krsA16 GLN 2 HA -0.02 0.14 0.97 -0.75 4.36 4.70 2krsA16 GLN 2 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 2krsA16 GLN 2 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 2krsA16 GLN 2 HG2 -0.01 -0.04 -0.08 -0.04 2.40 2.23 2krsA16 GLN 2 HG3 -0.01 0.17 -0.19 -0.04 2.39 2.32 2krsA16 GLN 2 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.92 2krsA16 GLN 2 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 2krsA16 GLY 3 H -0.03 0.38 0.28 -0.55 8.43 8.50 2krsA16 GLY 3 HA2 -0.08 0.10 0.84 -0.51 4.01 4.37 2krsA16 GLY 3 HA3 -0.08 -0.00 0.24 -0.51 4.01 3.66 2krsA16 VAL 4 H -0.06 0.48 0.26 -0.55 8.24 8.37 2krsA16 VAL 4 HA -0.01 0.22 0.91 -0.75 4.13 4.48 2krsA16 VAL 4 HB -0.03 0.03 0.06 -0.04 2.12 2.15 2krsA16 VAL 4 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 2krsA16 VAL 4 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 2krsA16 VAL 5 H -0.01 0.46 0.15 -0.55 8.24 8.29 2krsA16 VAL 5 HA 0.00 0.20 0.77 -0.75 4.13 4.35 2krsA16 VAL 5 HB -0.03 -0.08 0.17 -0.04 2.12 2.15 2krsA16 VAL 5 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2krsA16 VAL 5 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 2krsA16 LYS 6 H 0.03 0.45 0.15 -0.55 8.42 8.50 2krsA16 LYS 6 HA 0.01 -0.00 0.93 -0.75 4.32 4.51 2krsA16 LYS 6 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2krsA16 LYS 6 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2krsA16 LYS 6 HG2 -0.00 -0.00 -0.12 -0.04 1.46 1.30 2krsA16 LYS 6 HG3 -0.01 0.03 -0.46 -0.04 1.46 0.98 2krsA16 LYS 6 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.59 2krsA16 LYS 6 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 2krsA16 LYS 6 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2krsA16 LYS 6 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.85 2krsA16 VAL 7 H 0.01 0.19 0.07 -0.55 8.24 7.96 2krsA16 VAL 7 HA 0.09 0.08 0.62 -0.75 4.13 4.16 2krsA16 VAL 7 HB 0.14 0.09 -0.24 -0.04 2.12 2.06 2krsA16 VAL 7 HG13 -0.06 -0.01 -0.27 -0.04 0.97 0.60 2krsA16 VAL 7 HG23 -0.03 -0.04 -0.04 -0.04 0.95 0.79 2krsA16 ASN 8 H 0.04 0.14 0.12 -0.55 8.53 8.28 2krsA16 ASN 8 HA 0.00 0.08 0.48 -0.75 4.76 4.57 2krsA16 ASN 8 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 2krsA16 ASN 8 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 2krsA16 ASN 8 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2krsA16 ASN 8 HD22 0.00 0.01 -0.02 -0.04 7.74 7.68 2krsA16 SER 9 H -0.01 0.01 -0.01 -0.55 8.46 7.91 2krsA16 SER 9 HA -0.03 0.13 0.71 -0.75 4.49 4.55 2krsA16 SER 9 HB2 -0.05 0.02 -0.01 -0.04 3.95 3.88 2krsA16 SER 9 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 2krsA16 ALA 10 H -0.04 0.07 0.14 -0.55 8.40 8.02 2krsA16 ALA 10 HA -0.08 0.15 0.45 -0.75 4.34 4.11 2krsA16 ALA 10 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2krsA16 LEU 11 H -0.12 0.41 0.20 -0.55 8.37 8.31 2krsA16 LEU 11 HA -0.18 0.11 0.90 -0.75 4.35 4.42 2krsA16 LEU 11 HB2 -0.36 0.05 -0.08 -0.04 1.64 1.22 2krsA16 LEU 11 HB3 -0.17 -0.03 0.02 -0.04 1.64 1.42 2krsA16 LEU 11 HG -0.14 0.26 -0.17 -0.04 1.64 1.55 2krsA16 LEU 11 HD13 -0.42 -0.03 0.05 -0.04 0.93 0.48 2krsA16 LEU 11 HD23 -0.25 -0.03 -0.05 -0.04 0.89 0.51 2krsA16 ASN 12 H -0.08 0.12 0.14 -0.55 8.53 8.17 2krsA16 ASN 12 HA -0.04 0.09 0.65 -0.75 4.76 4.71 2krsA16 ASN 12 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 2krsA16 ASN 12 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 2krsA16 ASN 12 HD21 0.02 0.02 -0.03 -0.04 7.03 7.01 2krsA16 ASN 12 HD22 0.03 -0.03 0.00 -0.04 7.74 7.70 2krsA16 MET 13 H -0.00 0.52 0.17 -0.55 8.47 8.61 2krsA16 MET 13 HA 0.05 0.14 0.76 -0.75 4.52 4.72 2krsA16 MET 13 HB2 -0.03 -0.00 -0.22 -0.04 2.15 1.86 2krsA16 MET 13 HB3 0.03 -0.10 -0.10 -0.04 2.03 1.81 2krsA16 MET 13 HG2 0.08 0.15 -0.16 -0.04 2.63 2.67 2krsA16 MET 13 HG3 0.06 0.04 -0.11 -0.04 2.56 2.50 2krsA16 MET 13 HE3 0.08 0.01 -0.26 -0.04 2.10 1.88 2krsA16 ARG 14 H 0.16 0.56 0.34 -0.55 8.46 8.96 2krsA16 ARG 14 HA 0.12 0.29 0.80 -0.75 4.34 4.79 2krsA16 ARG 14 HB2 0.26 0.12 0.09 -0.04 1.90 2.33 2krsA16 ARG 14 HB3 0.04 0.06 0.11 -0.04 1.80 1.97 2krsA16 ARG 14 HG2 0.06 0.03 -0.12 -0.04 1.67 1.59 2krsA16 ARG 14 HG3 0.12 0.17 0.05 -0.04 1.67 1.97 2krsA16 ARG 14 HD2 0.18 0.07 -0.14 -0.04 3.22 3.29 2krsA16 ARG 14 HD3 0.42 -0.13 -0.06 -0.04 3.22 3.40 2krsA16 SER 15 H 0.14 0.28 0.13 -0.55 8.46 8.46 2krsA16 SER 15 HA 0.17 0.18 0.68 -0.75 4.49 4.76 2krsA16 SER 15 HB2 0.14 0.00 0.12 -0.04 3.95 4.17 2krsA16 SER 15 HB3 0.12 0.02 0.04 -0.04 3.93 4.08 2krsA16 GLY 16 H -0.12 0.10 -0.10 -0.55 8.43 7.76 2krsA16 GLY 16 HA2 -0.81 0.14 0.36 -0.51 4.01 3.18 2krsA16 GLY 16 HA3 -0.83 0.07 0.22 -0.51 4.01 2.96 2krsA16 PRO 17 HA -1.04 0.07 0.42 -0.51 4.44 3.37 2krsA16 PRO 17 HB2 -0.73 0.03 0.15 -0.04 2.28 1.69 2krsA16 PRO 17 HB3 -0.56 0.08 0.00 -0.04 2.02 1.50 2krsA16 PRO 17 HG2 -0.46 0.04 0.07 -0.04 2.03 1.64 2krsA16 PRO 17 HG3 -0.46 0.03 -0.01 -0.04 2.03 1.54 2krsA16 PRO 17 HD2 -0.83 0.13 0.06 -0.04 3.68 3.01 2krsA16 PRO 17 HD3 -0.94 0.15 0.10 -0.04 3.65 2.92 2krsA16 GLY 18 H -0.92 0.42 0.02 -0.55 8.43 7.40 2krsA16 GLY 18 HA2 -0.47 0.01 0.36 -0.51 4.01 3.40 2krsA16 GLY 18 HA3 -0.14 0.13 0.38 -0.51 4.01 3.87 2krsA16 SER 19 H 0.00 0.22 0.13 -0.55 8.46 8.26 2krsA16 SER 19 HA 0.13 0.16 0.48 -0.75 4.49 4.51 2krsA16 SER 19 HB2 0.20 0.00 0.13 -0.04 3.95 4.23 2krsA16 SER 19 HB3 0.10 0.03 0.06 -0.04 3.93 4.08 2krsA16 ASN 20 H 0.11 0.03 -0.47 -0.55 8.53 7.66 2krsA16 ASN 20 HA 0.03 0.17 0.58 -0.75 4.76 4.78 2krsA16 ASN 20 HB2 -0.01 0.00 -0.02 -0.04 2.88 2.82 2krsA16 ASN 20 HB3 -0.06 0.06 0.12 -0.04 2.79 2.87 2krsA16 ASN 20 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 2krsA16 ASN 20 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 2krsA16 TYR 21 H 0.26 0.29 -0.63 -0.55 8.29 7.66 2krsA16 TYR 21 HA -0.04 0.14 0.56 -0.75 4.56 4.47 2krsA16 TYR 21 HB2 -0.05 0.23 0.11 -0.04 3.06 3.30 2krsA16 TYR 21 HB3 -0.02 -0.11 0.09 -0.04 2.98 2.90 2krsA16 TYR 21 HD2 -0.10 -0.07 -0.24 -0.04 7.15 6.70 2krsA16 TYR 21 HE2 -0.15 0.02 -0.16 -0.04 6.85 6.52 2krsA16 GLY 22 H 0.08 0.08 -0.41 -0.55 8.43 7.63 2krsA16 GLY 22 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 2krsA16 GLY 22 HA3 0.04 0.13 0.44 -0.51 4.01 4.11 2krsA16 VAL 23 H 0.04 0.16 0.16 -0.55 8.24 8.05 2krsA16 VAL 23 HA 0.06 0.35 0.99 -0.75 4.13 4.78 2krsA16 VAL 23 HB 0.03 -0.02 -0.02 -0.04 2.12 2.08 2krsA16 VAL 23 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 2krsA16 VAL 23 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 2krsA16 ILE 24 H 0.06 0.47 0.22 -0.55 8.25 8.45 2krsA16 ILE 24 HA 0.05 0.17 0.83 -0.75 4.18 4.47 2krsA16 ILE 24 HB 0.06 0.01 0.09 -0.04 1.89 2.01 2krsA16 ILE 24 HG12 0.08 0.01 -0.21 -0.04 1.49 1.34 2krsA16 ILE 24 HG13 0.07 -0.01 -0.29 -0.04 1.21 0.94 2krsA16 ILE 24 HG23 0.07 0.00 -0.12 -0.04 0.93 0.85 2krsA16 ILE 24 HD13 0.09 0.01 -0.10 -0.04 0.88 0.84 2krsA16 GLY 25 H 0.03 0.15 0.15 -0.55 8.43 8.22 2krsA16 GLY 25 HA2 0.03 0.10 0.37 -0.51 4.01 4.00 2krsA16 GLY 25 HA3 0.04 0.11 0.34 -0.51 4.01 3.99 2krsA16 THR 26 H -0.04 0.25 0.17 -0.55 8.28 8.11 2krsA16 THR 26 HA -0.06 0.12 0.89 -0.75 4.39 4.58 2krsA16 THR 26 HB -0.06 0.03 -0.03 -0.04 4.32 4.22 2krsA16 THR 26 HG23 -0.02 0.01 -0.24 -0.04 1.22 0.93 2krsA16 LEU 27 H -0.11 0.42 0.20 -0.55 8.37 8.32 2krsA16 LEU 27 HA -0.31 0.14 0.86 -0.75 4.35 4.28 2krsA16 LEU 27 HB2 -0.13 0.03 0.06 -0.04 1.64 1.55 2krsA16 LEU 27 HB3 -0.16 0.02 0.00 -0.04 1.64 1.47 2krsA16 LEU 27 HG -0.14 -0.08 -0.45 -0.04 1.64 0.93 2krsA16 LEU 27 HD13 -0.07 -0.00 -0.22 -0.04 0.93 0.60 2krsA16 LEU 27 HD23 -0.37 0.06 -0.16 -0.04 0.89 0.38 2krsA16 ARG 28 H -0.16 0.18 0.14 -0.55 8.46 8.07 2krsA16 ARG 28 HA -0.07 0.14 0.86 -0.75 4.34 4.52 2krsA16 ARG 28 HB2 -0.05 0.02 0.02 -0.04 1.90 1.84 2krsA16 ARG 28 HB3 -0.03 0.05 0.07 -0.04 1.80 1.85 2krsA16 ARG 28 HG2 -0.05 0.02 -0.08 -0.04 1.67 1.52 2krsA16 ARG 28 HG3 -0.08 -0.10 -0.48 -0.04 1.67 0.97 2krsA16 ARG 28 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 2krsA16 ARG 28 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2krsA16 ASN 29 H -0.03 0.12 0.09 -0.55 8.53 8.17 2krsA16 ASN 29 HA -0.02 -0.03 0.43 -0.75 4.76 4.39 2krsA16 ASN 29 HB2 -0.01 0.22 0.19 -0.04 2.88 3.24 2krsA16 ASN 29 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.77 2krsA16 ASN 29 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.96 2krsA16 ASN 29 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 2krsA16 ASN 30 H -0.01 0.30 0.36 -0.55 8.53 8.63 2krsA16 ASN 30 HA -0.00 0.04 0.33 -0.75 4.76 4.37 2krsA16 ASN 30 HB2 -0.00 0.19 -0.13 -0.04 2.88 2.90 2krsA16 ASN 30 HB3 0.00 -0.04 0.21 -0.04 2.79 2.93 2krsA16 ASN 30 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.93 2krsA16 ASN 30 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.64 2krsA16 ASP 31 H -0.02 0.22 -0.06 -0.55 8.40 7.99 2krsA16 ASP 31 HA 0.02 0.08 0.65 -0.75 4.63 4.62 2krsA16 ASP 31 HB2 -0.07 0.04 0.09 -0.04 2.71 2.74 2krsA16 ASP 31 HB3 -0.06 -0.07 0.17 -0.04 2.70 2.69 2krsA16 LYS 32 H 0.05 0.17 0.23 -0.55 8.42 8.31 2krsA16 LYS 32 HA 0.02 0.13 0.67 -0.75 4.32 4.39 2krsA16 LYS 32 HB2 0.04 -0.04 0.19 -0.04 1.87 2.01 2krsA16 LYS 32 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 2krsA16 LYS 32 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 2krsA16 LYS 32 HG3 0.02 0.09 0.04 -0.04 1.46 1.56 2krsA16 LYS 32 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2krsA16 LYS 32 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2krsA16 LYS 32 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2krsA16 LYS 32 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 2krsA16 VAL 33 H 0.02 0.60 0.39 -0.55 8.24 8.70 2krsA16 VAL 33 HA 0.08 0.17 0.84 -0.75 4.13 4.46 2krsA16 VAL 33 HB 0.06 -0.09 0.03 -0.04 2.12 2.07 2krsA16 VAL 33 HG13 0.12 0.02 -0.34 -0.04 0.97 0.73 2krsA16 VAL 33 HG23 0.01 0.01 -0.16 -0.04 0.95 0.76 2krsA16 GLU 34 H 0.03 0.23 0.29 -0.55 8.60 8.60 2krsA16 GLU 34 HA -0.00 0.19 0.96 -0.75 4.29 4.68 2krsA16 GLU 34 HB2 0.00 -0.08 0.16 -0.04 2.09 2.14 2krsA16 GLU 34 HB3 -0.00 0.10 -0.01 -0.04 1.99 2.04 2krsA16 GLU 34 HG2 0.01 -0.08 -0.09 -0.04 2.34 2.14 2krsA16 GLU 34 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 2krsA16 ILE 35 H -0.01 0.29 0.10 -0.55 8.25 8.07 2krsA16 ILE 35 HA 0.01 0.31 0.85 -0.75 4.18 4.59 2krsA16 ILE 35 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 2krsA16 ILE 35 HG12 0.00 0.25 -0.11 -0.04 1.49 1.59 2krsA16 ILE 35 HG13 -0.03 -0.12 -0.22 -0.04 1.21 0.80 2krsA16 ILE 35 HG23 0.10 0.01 -0.14 -0.04 0.93 0.86 2krsA16 ILE 35 HD13 -0.20 -0.02 -0.14 -0.04 0.88 0.48 2krsA16 ILE 36 H -0.00 0.18 0.00 -0.55 8.25 7.88 2krsA16 ILE 36 HA 0.02 0.11 0.40 -0.75 4.18 3.94 2krsA16 ILE 36 HB 0.00 -0.05 0.05 -0.04 1.89 1.85 2krsA16 ILE 36 HG12 0.00 0.03 -0.05 -0.04 1.49 1.43 2krsA16 ILE 36 HG13 -0.01 0.00 -0.09 -0.04 1.21 1.07 2krsA16 ILE 36 HG23 0.02 0.00 -0.12 -0.04 0.93 0.80 2krsA16 ILE 36 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.76 2krsA16 LYS 37 H 0.06 0.14 0.01 -0.55 8.42 8.07 2krsA16 LYS 37 HA 0.09 0.15 0.33 -0.75 4.32 4.13 2krsA16 LYS 37 HB2 0.07 -0.05 0.10 -0.04 1.87 1.95 2krsA16 LYS 37 HB3 0.05 0.24 -0.10 -0.04 1.79 1.94 2krsA16 LYS 37 HG2 0.07 -0.12 -0.27 -0.04 1.46 1.10 2krsA16 LYS 37 HG3 0.11 -0.02 -0.42 -0.04 1.46 1.09 2krsA16 LYS 37 HD2 0.06 0.03 -0.11 -0.04 1.69 1.63 2krsA16 LYS 37 HD3 0.05 0.04 -0.14 -0.04 1.68 1.60 2krsA16 LYS 37 HE2 0.12 -0.03 -0.15 -0.04 2.99 2.88 2krsA16 LYS 37 HE3 0.07 0.01 -0.09 -0.04 2.99 2.94 2krsA16 GLU 38 H 0.10 0.21 0.11 -0.55 8.60 8.47 2krsA16 GLU 38 HA 0.11 0.22 0.99 -0.75 4.29 4.86 2krsA16 GLU 38 HB2 0.18 0.02 -0.09 -0.04 2.09 2.16 2krsA16 GLU 38 HB3 0.06 -0.02 0.09 -0.04 1.99 2.09 2krsA16 GLU 38 HG2 -0.28 0.23 -0.42 -0.04 2.34 1.84 2krsA16 GLU 38 HG3 -0.30 0.03 -0.21 -0.04 2.34 1.82 2krsA16 VAL 39 H 0.13 0.73 0.24 -0.55 8.24 8.79 2krsA16 VAL 39 HA 0.03 0.13 0.92 -0.75 4.13 4.46 2krsA16 VAL 39 HB 0.14 0.02 0.01 -0.04 2.12 2.24 2krsA16 VAL 39 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 2krsA16 VAL 39 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 2krsA16 ASP 40 H -0.01 0.22 0.14 -0.55 8.40 8.21 2krsA16 ASP 40 HA -0.01 0.07 0.34 -0.75 4.63 4.27 2krsA16 ASP 40 HB2 -0.18 0.14 -0.14 -0.04 2.71 2.49 2krsA16 ASP 40 HB3 -0.14 0.02 0.25 -0.04 2.70 2.79 2krsA16 GLY 41 H 0.02 0.07 -0.50 -0.55 8.43 7.48 2krsA16 GLY 41 HA2 -0.06 0.01 0.20 -0.51 4.01 3.65 2krsA16 GLY 41 HA3 0.07 0.12 0.48 -0.51 4.01 4.17 2krsA16 TRP 42 H 0.26 0.43 -0.73 -0.55 7.97 7.39 2krsA16 TRP 42 HA -0.16 0.03 0.72 -0.75 4.62 4.46 2krsA16 TRP 42 HB2 -0.06 0.20 0.06 -0.04 3.23 3.40 2krsA16 TRP 42 HB3 0.04 0.02 -0.09 -0.04 3.23 3.17 2krsA16 TRP 42 HD1 -0.08 0.18 -0.23 -0.04 7.22 7.05 2krsA16 TRP 42 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.11 2krsA16 TRP 42 HE3 0.05 0.07 -0.38 -0.04 7.59 7.29 2krsA16 TRP 42 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 2krsA16 TRP 42 HZ3 0.03 0.06 -0.19 -0.04 7.13 6.99 2krsA16 TRP 42 HH2 0.03 0.01 -0.06 -0.04 7.19 7.13 2krsA16 TYR 43 H 0.07 0.26 0.17 -0.55 8.29 8.23 2krsA16 TYR 43 HA 0.11 0.10 0.84 -0.75 4.56 4.86 2krsA16 TYR 43 HB2 0.01 0.00 0.03 -0.04 3.06 3.06 2krsA16 TYR 43 HB3 0.02 0.10 -0.08 -0.04 2.98 2.98 2krsA16 TYR 43 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.02 2krsA16 TYR 43 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 2krsA16 GLU 44 H 0.19 0.46 0.34 -0.55 8.60 9.04 2krsA16 GLU 44 HA -0.31 0.12 0.71 -0.75 4.29 4.06 2krsA16 GLU 44 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 2krsA16 GLU 44 HB3 -0.04 -0.19 0.16 -0.04 1.99 1.87 2krsA16 GLU 44 HG2 -0.31 0.04 0.02 -0.04 2.34 2.05 2krsA16 GLU 44 HG3 -1.31 0.10 0.01 -0.04 2.34 1.10 2krsA16 ILE 45 H -0.24 0.86 0.44 -0.55 8.25 8.76 2krsA16 ILE 45 HA -0.02 0.31 0.79 -0.75 4.18 4.50 2krsA16 ILE 45 HB 0.02 -0.03 -0.16 -0.04 1.89 1.69 2krsA16 ILE 45 HG12 -0.01 0.03 -0.28 -0.04 1.49 1.19 2krsA16 ILE 45 HG13 -0.00 -0.03 -0.25 -0.04 1.21 0.89 2krsA16 ILE 45 HG23 0.03 0.02 -0.45 -0.04 0.93 0.48 2krsA16 ILE 45 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.54 2krsA16 ARG 46 H 0.02 0.28 0.27 -0.55 8.46 8.48 2krsA16 ARG 46 HA 0.02 0.29 1.02 -0.75 4.34 4.92 2krsA16 ARG 46 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.83 2krsA16 ARG 46 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 2krsA16 ARG 46 HG2 -0.01 -0.15 -0.32 -0.04 1.67 1.15 2krsA16 ARG 46 HG3 0.00 0.08 -0.26 -0.04 1.67 1.45 2krsA16 ARG 46 HD2 -0.01 0.03 -0.10 -0.04 3.22 3.10 2krsA16 ARG 46 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2krsA16 PHE 47 H 0.12 0.77 0.23 -0.55 8.34 8.90 2krsA16 PHE 47 HA -0.01 0.11 0.90 -0.75 4.62 4.87 2krsA16 PHE 47 HB2 -0.01 0.02 -0.21 -0.04 3.15 2.91 2krsA16 PHE 47 HB3 -0.00 0.06 0.02 -0.04 3.06 3.09 2krsA16 PHE 47 HD2 -0.00 0.06 -0.05 -0.04 7.28 7.24 2krsA16 PHE 47 HE2 -0.00 0.00 0.02 -0.04 7.38 7.36 2krsA16 PHE 47 HZ -0.00 -0.01 0.02 -0.04 7.32 7.28 2krsA16 ASN 48 H -0.74 0.21 0.15 -0.55 8.53 7.61 2krsA16 ASN 48 HA -0.37 0.05 0.34 -0.75 4.76 4.02 2krsA16 ASN 48 HB2 -0.73 -0.02 -0.04 -0.04 2.88 2.05 2krsA16 ASN 48 HB3 -0.12 0.18 0.05 -0.04 2.79 2.86 2krsA16 ASN 48 HD21 0.00 0.03 0.06 -0.04 7.03 7.08 2krsA16 ASN 48 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 2krsA16 GLY 49 H -0.12 0.03 -0.33 -0.55 8.43 7.47 2krsA16 GLY 49 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 2krsA16 GLY 49 HA3 -0.05 0.10 0.43 -0.51 4.01 3.98 2krsA16 LYS 50 H -0.01 0.30 -0.53 -0.55 8.42 7.63 2krsA16 LYS 50 HA 0.02 0.11 0.90 -0.75 4.32 4.61 2krsA16 LYS 50 HB2 0.04 0.06 -0.05 -0.04 1.87 1.88 2krsA16 LYS 50 HB3 0.10 -0.03 0.03 -0.04 1.79 1.85 2krsA16 LYS 50 HG2 0.04 -0.01 0.05 -0.04 1.46 1.49 2krsA16 LYS 50 HG3 0.06 -0.00 -0.01 -0.04 1.46 1.47 2krsA16 LYS 50 HD2 0.07 0.03 -0.24 -0.04 1.69 1.51 2krsA16 LYS 50 HD3 0.05 -0.16 0.10 -0.04 1.68 1.63 2krsA16 LYS 50 HE2 0.05 -0.06 0.05 -0.04 2.99 2.99 2krsA16 LYS 50 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 2krsA16 VAL 51 H 0.03 0.15 0.14 -0.55 8.24 8.00 2krsA16 VAL 51 HA -0.02 0.11 0.69 -0.75 4.13 4.15 2krsA16 VAL 51 HB 0.03 0.00 0.14 -0.04 2.12 2.25 2krsA16 VAL 51 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.78 2krsA16 VAL 51 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 2krsA16 GLY 52 H -0.12 0.55 0.43 -0.55 8.43 8.74 2krsA16 GLY 52 HA2 0.09 0.14 0.62 -0.51 4.01 4.36 2krsA16 GLY 52 HA3 0.04 0.01 0.26 -0.51 4.01 3.81 2krsA16 TYR 53 H 0.26 0.89 0.22 -0.55 8.29 9.11 2krsA16 TYR 53 HA 0.14 0.19 0.91 -0.75 4.56 5.03 2krsA16 TYR 53 HB2 0.02 0.06 -0.28 -0.04 3.06 2.82 2krsA16 TYR 53 HB3 0.23 -0.03 -0.23 -0.04 2.98 2.91 2krsA16 TYR 53 HD2 0.05 0.04 -0.51 -0.04 7.15 6.69 2krsA16 TYR 53 HE2 0.01 0.05 -0.16 -0.04 6.85 6.71 2krsA16 ALA 54 H 0.36 0.52 0.17 -0.55 8.40 8.91 2krsA16 ALA 54 HA 0.28 0.07 0.71 -0.75 4.34 4.64 2krsA16 ALA 54 HB3 0.07 0.02 -0.16 -0.04 1.41 1.31 2krsA16 SER 55 H -0.12 0.16 0.12 -0.55 8.46 8.06 2krsA16 SER 55 HA -2.13 0.07 0.48 -0.75 4.49 2.16 2krsA16 SER 55 HB2 -0.66 0.06 0.13 -0.04 3.95 3.44 2krsA16 SER 55 HB3 -0.10 0.03 0.14 -0.04 3.93 3.95 2krsA16 LYS 56 H -0.80 0.20 0.24 -0.55 8.42 7.50 2krsA16 LYS 56 HA 0.05 0.12 0.45 -0.75 4.32 4.19 2krsA16 LYS 56 HB2 0.08 0.06 0.15 -0.04 1.87 2.12 2krsA16 LYS 56 HB3 -0.26 0.11 0.23 -0.04 1.79 1.83 2krsA16 LYS 56 HG2 -0.39 -0.14 0.13 -0.04 1.46 1.01 2krsA16 LYS 56 HG3 -0.17 0.03 -0.19 -0.04 1.46 1.09 2krsA16 LYS 56 HD2 -0.08 0.00 0.03 -0.04 1.69 1.61 2krsA16 LYS 56 HD3 -0.20 0.21 0.08 -0.04 1.68 1.73 2krsA16 LYS 56 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.84 2krsA16 LYS 56 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2krsA16 SER 57 H -0.31 -0.05 -0.41 -0.55 8.46 7.14 2krsA16 SER 57 HA -0.22 0.13 0.43 -0.75 4.49 4.08 2krsA16 SER 57 HB2 -0.48 0.06 0.02 -0.04 3.95 3.50 2krsA16 SER 57 HB3 -0.26 -0.01 0.07 -0.04 3.93 3.68 2krsA16 TYR 58 H -0.08 0.20 -0.32 -0.55 8.29 7.54 2krsA16 TYR 58 HA -0.05 0.23 0.71 -0.75 4.56 4.70 2krsA16 TYR 58 HB2 -0.08 0.02 -0.01 -0.04 3.06 2.95 2krsA16 TYR 58 HB3 -0.05 -0.02 0.06 -0.04 2.98 2.92 2krsA16 TYR 58 HD2 -0.07 0.02 0.00 -0.04 7.15 7.06 2krsA16 TYR 58 HE2 -0.03 -0.03 -0.01 -0.04 6.85 6.73 2krsA16 ILE 59 H -0.03 0.27 -0.53 -0.55 8.25 7.41 2krsA16 ILE 59 HA -0.01 0.12 0.85 -0.75 4.18 4.38 2krsA16 ILE 59 HB 0.04 -0.01 0.06 -0.04 1.89 1.94 2krsA16 ILE 59 HG12 0.03 0.10 -0.32 -0.04 1.49 1.26 2krsA16 ILE 59 HG13 0.08 -0.00 -0.24 -0.04 1.21 1.00 2krsA16 ILE 59 HG23 -0.15 -0.02 -0.26 -0.04 0.93 0.47 2krsA16 ILE 59 HD13 0.01 0.03 -0.28 -0.04 0.88 0.60 2krsA16 THR 60 H -0.05 0.52 0.22 -0.55 8.28 8.42 2krsA16 THR 60 HA -0.06 0.14 0.92 -0.75 4.39 4.64 2krsA16 THR 60 HB -0.03 0.05 0.11 -0.04 4.32 4.41 2krsA16 THR 60 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 2krsA16 ILE 61 H -0.09 0.17 0.12 -0.55 8.25 7.90 2krsA16 ILE 61 HA -0.13 0.05 0.62 -0.75 4.18 3.97 2krsA16 ILE 61 HB -0.07 -0.01 0.05 -0.04 1.89 1.82 2krsA16 ILE 61 HG12 -0.16 0.02 0.03 -0.04 1.49 1.34 2krsA16 ILE 61 HG13 -0.18 0.02 -0.02 -0.04 1.21 1.00 2krsA16 ILE 61 HG23 -0.10 0.05 -0.03 -0.04 0.93 0.81 2krsA16 ILE 61 HD13 -0.53 -0.01 -0.22 -0.04 0.88 0.09 2krsA16 VAL 62 H -0.06 0.20 0.22 -0.55 8.24 8.05 2krsA16 VAL 62 HA -0.03 0.01 0.40 -0.75 4.13 3.75 2krsA16 VAL 62 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2krsA16 VAL 62 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2krsA16 VAL 62 HG23 -0.03 0.01 0.10 -0.04 0.95 0.99 2krsA16 ASN 63 H -0.02 0.10 0.13 -0.55 8.53 8.20 2krsA16 ASN 63 HA -0.01 0.04 0.28 -0.75 4.76 4.31 2krsA16 ASN 63 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 2krsA16 ASN 63 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.75 2krsA16 ASN 63 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 2krsA16 ASN 63 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2krsA16 GLU 64 H -0.02 0.16 0.20 -0.55 8.60 8.40 2krsA16 GLU 64 HA -0.01 0.05 0.80 -0.75 4.29 4.37 2krsA16 GLU 64 HB2 -0.02 0.09 0.07 -0.04 2.09 2.19 2krsA16 GLU 64 HB3 -0.02 -0.03 0.15 -0.04 1.99 2.05 2krsA16 GLU 64 HG2 -0.01 0.01 -0.23 -0.04 2.34 2.07 2krsA16 GLU 64 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2krsA16 GLY 65 H -0.01 0.16 0.10 -0.55 8.43 8.13 2krsA16 GLY 65 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 2krsA16 GLY 65 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2krsA16 SER 66 H -0.02 0.03 -0.09 -0.55 8.46 7.83 2krsA16 SER 66 HA -0.02 0.09 0.30 -0.75 4.49 4.10 2krsA16 SER 66 HB2 -0.03 0.02 -0.09 -0.04 3.95 3.81 2krsA16 SER 66 HB3 -0.02 -0.02 -0.04 -0.04 3.93 3.82 2krsA16 LEU 67 H -0.03 0.12 0.03 -0.55 8.37 7.94 2krsA16 LEU 67 HA -0.04 0.13 0.63 -0.75 4.35 4.31 2krsA16 LEU 67 HB2 -0.01 0.06 0.08 -0.04 1.64 1.73 2krsA16 LEU 67 HB3 -0.00 -0.03 0.16 -0.04 1.64 1.73 2krsA16 LEU 67 HG -0.01 -0.01 -0.14 -0.04 1.64 1.43 2krsA16 LEU 67 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2krsA16 LEU 67 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 2krsA16 GLU 68 H -0.11 0.28 0.06 -0.55 8.60 8.28 2krsA16 GLU 68 HA -0.32 0.01 0.31 -0.75 4.29 3.54 2krsA16 GLU 68 HB2 -0.07 -0.01 0.03 -0.04 2.09 2.00 2krsA16 GLU 68 HB3 -0.06 0.02 -0.04 -0.04 1.99 1.87 2krsA16 GLU 68 HG2 -0.00 0.05 -0.11 -0.04 2.34 2.24 2krsA16 GLU 68 HG3 -0.06 -0.02 -0.02 -0.04 2.34 2.21 2krsA16 HIS 69 H -0.07 0.19 0.30 -0.55 8.41 8.28 2krsA16 HIS 69 HA -0.03 0.07 0.56 -0.75 4.63 4.48 2krsA16 HIS 69 HB2 -0.18 -0.01 -0.11 -0.04 3.26 2.92 2krsA16 HIS 69 HB3 -0.33 -0.03 0.08 -0.04 3.20 2.87 2krsA16 HIS 69 HD2 -0.05 -0.05 -0.18 -0.04 6.97 6.64 2krsA16 HIS 69 HE1 -0.00 -0.06 -0.00 -0.04 7.75 7.64 2krsA16 HIS 70 H 0.01 0.12 0.10 -0.55 8.41 8.10 2krsA16 HIS 70 HA 0.03 -0.01 0.46 -0.75 4.63 4.35 2krsA16 HIS 70 HB2 -0.47 0.08 0.01 -0.04 3.26 2.84 2krsA16 HIS 70 HB3 -0.10 -0.01 0.12 -0.04 3.20 3.16 2krsA16 HIS 70 HD2 -0.25 0.10 -0.41 -0.04 6.97 6.37 2krsA16 HIS 70 HE1 -0.10 -0.01 0.03 -0.04 7.75 7.63 2krsA16 HIS 71 H 0.22 0.11 0.24 -0.55 8.41 8.44 2krsA16 HIS 71 HA 0.01 0.10 0.41 -0.75 4.63 4.39 2krsA16 HIS 71 HB2 0.06 0.06 0.16 -0.04 3.26 3.49 2krsA16 HIS 71 HB3 0.14 -0.06 0.13 -0.04 3.20 3.36 2krsA16 HIS 71 HD2 0.02 0.02 0.03 -0.04 6.97 7.00 2krsA16 HIS 71 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.71 2krsA16 HIS 72 H 0.34 0.04 -0.08 -0.55 8.41 8.16 2krsA16 HIS 72 HA 0.07 0.07 0.64 -0.75 4.63 4.66 2krsA16 HIS 72 HB2 0.08 -0.06 -0.01 -0.04 3.26 3.24 2krsA16 HIS 72 HB3 0.13 0.01 0.05 -0.04 3.20 3.35 2krsA16 HIS 72 HD2 -0.06 0.02 -0.20 -0.04 6.97 6.69 2krsA16 HIS 72 HE1 0.04 0.01 0.03 -0.04 7.75 7.78 2krsA16 HIS 73 H 0.18 0.15 0.15 -0.55 8.41 8.34 2krsA16 HIS 73 HA 0.11 0.14 0.35 -0.75 4.63 4.47 2krsA16 HIS 73 HB2 0.03 0.06 0.12 -0.04 3.26 3.43 2krsA16 HIS 73 HB3 0.07 -0.10 0.10 -0.04 3.20 3.22 2krsA16 HIS 73 HD2 0.06 0.02 0.02 -0.04 6.97 7.02 2krsA16 HIS 73 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.66 2krsA16 HIS 74 H 0.26 -0.02 -0.19 -0.55 8.41 7.91 2krsA16 HIS 74 HA 0.04 0.20 0.29 -0.75 4.63 4.40 2krsA16 HIS 74 HB2 0.05 0.14 -0.27 -0.04 3.26 3.14 2krsA16 HIS 74 HB3 0.15 -0.03 -0.06 -0.04 3.20 3.22 2krsA16 HIS 74 HD2 -0.05 0.05 0.04 -0.04 6.97 6.96 2krsA16 HIS 74 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72