============================================================================= 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 -3.126 -9.791 9.354 -99.200 -91.000 TRP 42 1.040 4.879 -3.926 6.314 -99.200 -91.000 TRP6 42 1.020 3.799 -5.329 4.698 -99.200 -91.000 TYR 43 0.840 5.638 4.168 4.088 -99.200 -91.000 PHE 47 1.000 -7.940 2.519 -5.366 -99.200 -91.000 TYR 53 0.840 -2.003 -1.277 7.618 -99.200 -91.000 TYR 58 0.840 6.842 -4.731 -3.487 -99.200 -91.000 HIS 69 0.900 21.410 17.303 0.326 -99.200 -91.000 HIS 70 0.900 26.536 15.517 5.860 -99.200 -91.000 HIS 71 0.900 28.173 11.736 1.261 -99.200 -91.000 HIS 72 0.900 25.337 7.059 5.038 -99.200 -91.000 HIS 73 0.900 25.517 7.159 8.761 -99.200 -91.000 HIS 74 0.900 19.271 9.512 11.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA4 MET 1 HA 0.00 -0.02 0.16 -0.75 4.52 3.91 2krsA4 MET 1 HB2 -0.01 -0.09 0.14 -0.04 2.15 2.16 2krsA4 MET 1 HB3 0.01 0.03 0.05 -0.04 2.03 2.07 2krsA4 MET 1 HG2 0.00 0.01 -0.11 -0.04 2.63 2.50 2krsA4 MET 1 HG3 -0.04 -0.05 -0.29 -0.04 2.56 2.14 2krsA4 MET 1 HE3 0.02 0.01 -0.04 -0.04 2.10 2.04 2krsA4 GLN 2 H -0.02 0.17 0.09 -0.55 8.47 8.16 2krsA4 GLN 2 HA -0.01 0.23 1.10 -0.75 4.36 4.93 2krsA4 GLN 2 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.23 2krsA4 GLN 2 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 2krsA4 GLN 2 HG2 -0.00 -0.06 -0.35 -0.04 2.40 1.95 2krsA4 GLN 2 HG3 -0.00 -0.03 -0.05 -0.04 2.39 2.27 2krsA4 GLN 2 HE21 0.00 0.03 -0.10 -0.04 6.97 6.86 2krsA4 GLN 2 HE22 0.01 -0.08 -0.05 -0.04 7.69 7.52 2krsA4 GLY 3 H -0.03 0.36 0.20 -0.55 8.43 8.41 2krsA4 GLY 3 HA2 -0.09 0.11 0.80 -0.51 4.01 4.32 2krsA4 GLY 3 HA3 -0.11 -0.02 0.19 -0.51 4.01 3.56 2krsA4 VAL 4 H -0.08 0.45 0.24 -0.55 8.24 8.30 2krsA4 VAL 4 HA -0.03 0.32 0.99 -0.75 4.13 4.66 2krsA4 VAL 4 HB -0.04 0.01 0.08 -0.04 2.12 2.13 2krsA4 VAL 4 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.70 2krsA4 VAL 4 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.68 2krsA4 VAL 5 H -0.03 0.52 0.17 -0.55 8.24 8.35 2krsA4 VAL 5 HA -0.01 0.25 0.78 -0.75 4.13 4.39 2krsA4 VAL 5 HB -0.05 0.06 0.12 -0.04 2.12 2.22 2krsA4 VAL 5 HG13 -0.02 -0.01 -0.30 -0.04 0.97 0.60 2krsA4 VAL 5 HG23 -0.04 -0.00 -0.17 -0.04 0.95 0.70 2krsA4 LYS 6 H 0.02 0.65 0.22 -0.55 8.42 8.76 2krsA4 LYS 6 HA -0.01 -0.02 0.97 -0.75 4.32 4.51 2krsA4 LYS 6 HB2 -0.00 0.06 0.11 -0.04 1.87 2.00 2krsA4 LYS 6 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 2krsA4 LYS 6 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2krsA4 LYS 6 HG3 -0.02 0.02 -0.52 -0.04 1.46 0.90 2krsA4 LYS 6 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 2krsA4 LYS 6 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 2krsA4 LYS 6 HE2 -0.03 0.04 -0.12 -0.04 2.99 2.84 2krsA4 LYS 6 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2krsA4 VAL 7 H -0.01 0.16 0.17 -0.55 8.24 8.01 2krsA4 VAL 7 HA 0.04 0.19 0.82 -0.75 4.13 4.43 2krsA4 VAL 7 HB -0.07 -0.10 0.05 -0.04 2.12 1.96 2krsA4 VAL 7 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 2krsA4 VAL 7 HG23 -0.06 -0.00 -0.11 -0.04 0.95 0.74 2krsA4 ASN 8 H 0.00 0.17 0.15 -0.55 8.53 8.31 2krsA4 ASN 8 HA -0.01 0.16 0.69 -0.75 4.76 4.85 2krsA4 ASN 8 HB2 0.00 -0.01 0.08 -0.04 2.88 2.91 2krsA4 ASN 8 HB3 -0.00 0.02 0.14 -0.04 2.79 2.90 2krsA4 ASN 8 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 2krsA4 ASN 8 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2krsA4 SER 9 H -0.04 0.06 -0.18 -0.55 8.46 7.75 2krsA4 SER 9 HA -0.03 0.15 0.54 -0.75 4.49 4.40 2krsA4 SER 9 HB2 -0.05 0.06 -0.03 -0.04 3.95 3.89 2krsA4 SER 9 HB3 -0.03 -0.11 0.18 -0.04 3.93 3.93 2krsA4 ALA 10 H -0.04 0.10 0.12 -0.55 8.40 8.03 2krsA4 ALA 10 HA -0.06 0.12 0.48 -0.75 4.34 4.12 2krsA4 ALA 10 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 2krsA4 LEU 11 H -0.09 0.49 0.30 -0.55 8.37 8.52 2krsA4 LEU 11 HA -0.21 0.10 0.90 -0.75 4.35 4.39 2krsA4 LEU 11 HB2 -0.20 0.01 -0.08 -0.04 1.64 1.33 2krsA4 LEU 11 HB3 -0.11 0.10 0.09 -0.04 1.64 1.68 2krsA4 LEU 11 HG -0.09 0.04 -0.40 -0.04 1.64 1.15 2krsA4 LEU 11 HD13 -0.51 -0.06 0.05 -0.04 0.93 0.38 2krsA4 LEU 11 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 2krsA4 ASN 12 H -0.11 0.15 0.15 -0.55 8.53 8.18 2krsA4 ASN 12 HA -0.01 0.22 0.84 -0.75 4.76 5.06 2krsA4 ASN 12 HB2 0.02 -0.03 0.13 -0.04 2.88 2.95 2krsA4 ASN 12 HB3 0.04 0.04 0.01 -0.04 2.79 2.84 2krsA4 ASN 12 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 2krsA4 ASN 12 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 2krsA4 MET 13 H 0.04 0.52 0.32 -0.55 8.47 8.80 2krsA4 MET 13 HA 0.14 0.20 0.86 -0.75 4.52 4.97 2krsA4 MET 13 HB2 0.03 -0.01 -0.17 -0.04 2.15 1.96 2krsA4 MET 13 HB3 0.05 -0.08 -0.07 -0.04 2.03 1.89 2krsA4 MET 13 HG2 0.11 0.05 -0.17 -0.04 2.63 2.58 2krsA4 MET 13 HG3 0.13 0.17 0.01 -0.04 2.56 2.83 2krsA4 MET 13 HE3 0.07 0.01 -0.30 -0.04 2.10 1.84 2krsA4 ARG 14 H 0.25 0.48 0.31 -0.55 8.46 8.94 2krsA4 ARG 14 HA 0.13 0.30 0.99 -0.75 4.34 5.00 2krsA4 ARG 14 HB2 0.20 0.07 0.06 -0.04 1.90 2.19 2krsA4 ARG 14 HB3 0.12 -0.07 0.16 -0.04 1.80 1.97 2krsA4 ARG 14 HG2 0.16 0.31 -0.22 -0.04 1.67 1.87 2krsA4 ARG 14 HG3 0.27 -0.08 -0.32 -0.04 1.67 1.50 2krsA4 ARG 14 HD2 0.23 -0.03 -0.22 -0.04 3.22 3.16 2krsA4 ARG 14 HD3 0.13 0.04 -0.01 -0.04 3.22 3.34 2krsA4 SER 15 H 0.05 0.28 0.16 -0.55 8.46 8.41 2krsA4 SER 15 HA 0.09 0.17 0.65 -0.75 4.49 4.64 2krsA4 SER 15 HB2 -0.07 0.03 0.17 -0.04 3.95 4.05 2krsA4 SER 15 HB3 -0.00 0.03 0.12 -0.04 3.93 4.03 2krsA4 GLY 16 H -0.12 0.12 -0.25 -0.55 8.43 7.63 2krsA4 GLY 16 HA2 -0.89 0.20 0.45 -0.51 4.01 3.26 2krsA4 GLY 16 HA3 -0.74 0.02 0.25 -0.51 4.01 3.03 2krsA4 PRO 17 HA -2.16 0.08 0.27 -0.51 4.44 2.12 2krsA4 PRO 17 HB2 -1.01 0.03 0.09 -0.04 2.28 1.34 2krsA4 PRO 17 HB3 -0.97 0.06 0.05 -0.04 2.02 1.12 2krsA4 PRO 17 HG2 -0.42 0.03 -0.05 -0.04 2.03 1.55 2krsA4 PRO 17 HG3 -0.45 0.06 -0.03 -0.04 2.03 1.57 2krsA4 PRO 17 HD2 -0.55 0.12 0.12 -0.04 3.68 3.33 2krsA4 PRO 17 HD3 -1.15 0.18 0.08 -0.04 3.65 2.72 2krsA4 GLY 18 H -0.22 0.03 -1.18 -0.55 8.43 6.52 2krsA4 GLY 18 HA2 -0.22 0.15 0.75 -0.51 4.01 4.18 2krsA4 GLY 18 HA3 -0.08 0.03 0.21 -0.51 4.01 3.66 2krsA4 SER 19 H -0.06 0.25 0.15 -0.55 8.46 8.25 2krsA4 SER 19 HA 0.11 0.14 0.38 -0.75 4.49 4.36 2krsA4 SER 19 HB2 0.10 0.03 0.11 -0.04 3.95 4.15 2krsA4 SER 19 HB3 0.17 0.04 0.10 -0.04 3.93 4.21 2krsA4 ASN 20 H -0.15 -0.01 -0.60 -0.55 8.53 7.23 2krsA4 ASN 20 HA -0.07 0.18 0.60 -0.75 4.76 4.71 2krsA4 ASN 20 HB2 -0.17 0.06 0.11 -0.04 2.88 2.83 2krsA4 ASN 20 HB3 -0.13 -0.01 0.01 -0.04 2.79 2.61 2krsA4 ASN 20 HD21 -0.20 0.02 -0.03 -0.04 7.03 6.78 2krsA4 ASN 20 HD22 -0.36 0.01 -0.06 -0.04 7.74 7.29 2krsA4 TYR 21 H -0.01 0.38 -0.40 -0.55 8.29 7.71 2krsA4 TYR 21 HA -0.03 0.13 0.62 -0.75 4.56 4.53 2krsA4 TYR 21 HB2 -0.06 0.20 0.16 -0.04 3.06 3.31 2krsA4 TYR 21 HB3 -0.02 -0.08 0.13 -0.04 2.98 2.97 2krsA4 TYR 21 HD2 -0.12 0.06 0.03 -0.04 7.15 7.08 2krsA4 TYR 21 HE2 -0.13 -0.01 -0.06 -0.04 6.85 6.62 2krsA4 GLY 22 H 0.07 0.06 -0.35 -0.55 8.43 7.66 2krsA4 GLY 22 HA2 0.06 0.02 0.27 -0.51 4.01 3.84 2krsA4 GLY 22 HA3 0.06 0.14 0.40 -0.51 4.01 4.11 2krsA4 VAL 23 H 0.05 0.10 0.14 -0.55 8.24 7.98 2krsA4 VAL 23 HA 0.08 0.33 0.79 -0.75 4.13 4.57 2krsA4 VAL 23 HB 0.05 -0.04 0.08 -0.04 2.12 2.16 2krsA4 VAL 23 HG13 0.03 -0.01 0.07 -0.04 0.97 1.02 2krsA4 VAL 23 HG23 0.03 -0.05 0.09 -0.04 0.95 0.98 2krsA4 ILE 24 H 0.07 0.67 0.36 -0.55 8.25 8.80 2krsA4 ILE 24 HA 0.05 0.17 0.80 -0.75 4.18 4.44 2krsA4 ILE 24 HB 0.05 -0.00 0.07 -0.04 1.89 1.96 2krsA4 ILE 24 HG12 0.08 0.07 -0.18 -0.04 1.49 1.42 2krsA4 ILE 24 HG13 0.06 -0.02 -0.33 -0.04 1.21 0.89 2krsA4 ILE 24 HG23 0.06 0.02 -0.09 -0.04 0.93 0.87 2krsA4 ILE 24 HD13 0.06 0.01 -0.28 -0.04 0.88 0.63 2krsA4 GLY 25 H 0.04 0.16 0.14 -0.55 8.43 8.23 2krsA4 GLY 25 HA2 0.03 0.11 0.36 -0.51 4.01 4.00 2krsA4 GLY 25 HA3 0.04 0.09 0.29 -0.51 4.01 3.92 2krsA4 THR 26 H -0.00 0.23 0.13 -0.55 8.28 8.09 2krsA4 THR 26 HA -0.03 0.31 1.05 -0.75 4.39 4.97 2krsA4 THR 26 HB -0.02 -0.01 0.07 -0.04 4.32 4.31 2krsA4 THR 26 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.00 2krsA4 LEU 27 H -0.07 0.86 0.32 -0.55 8.37 8.94 2krsA4 LEU 27 HA -0.19 0.14 0.88 -0.75 4.35 4.42 2krsA4 LEU 27 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.43 2krsA4 LEU 27 HB3 -0.14 0.06 -0.05 -0.04 1.64 1.47 2krsA4 LEU 27 HG -0.07 -0.06 -0.34 -0.04 1.64 1.12 2krsA4 LEU 27 HD13 -0.04 0.00 -0.23 -0.04 0.93 0.62 2krsA4 LEU 27 HD23 -0.29 0.04 -0.23 -0.04 0.89 0.37 2krsA4 ARG 28 H -0.14 0.16 0.15 -0.55 8.46 8.07 2krsA4 ARG 28 HA -0.07 0.15 0.83 -0.75 4.34 4.50 2krsA4 ARG 28 HB2 -0.07 0.03 0.06 -0.04 1.90 1.88 2krsA4 ARG 28 HB3 -0.04 0.02 0.08 -0.04 1.80 1.82 2krsA4 ARG 28 HG2 -0.05 -0.00 -0.14 -0.04 1.67 1.43 2krsA4 ARG 28 HG3 -0.07 -0.03 -0.20 -0.04 1.67 1.33 2krsA4 ARG 28 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 2krsA4 ARG 28 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.07 2krsA4 ASN 29 H -0.04 0.12 0.11 -0.55 8.53 8.17 2krsA4 ASN 29 HA -0.03 0.19 0.37 -0.75 4.76 4.54 2krsA4 ASN 29 HB2 -0.02 -0.02 0.27 -0.04 2.88 3.08 2krsA4 ASN 29 HB3 -0.02 0.08 0.26 -0.04 2.79 3.06 2krsA4 ASN 29 HD21 -0.02 0.19 0.10 -0.04 7.03 7.26 2krsA4 ASN 29 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.64 2krsA4 ASN 30 H -0.02 0.42 0.37 -0.55 8.53 8.76 2krsA4 ASN 30 HA -0.02 0.01 0.35 -0.75 4.76 4.34 2krsA4 ASN 30 HB2 -0.02 0.19 -0.09 -0.04 2.88 2.92 2krsA4 ASN 30 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.86 2krsA4 ASN 30 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 2krsA4 ASN 30 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 2krsA4 ASP 31 H -0.04 0.11 -0.93 -0.55 8.40 7.00 2krsA4 ASP 31 HA -0.02 0.03 0.51 -0.75 4.63 4.39 2krsA4 ASP 31 HB2 -0.09 0.06 0.12 -0.04 2.71 2.76 2krsA4 ASP 31 HB3 -0.13 -0.04 -0.04 -0.04 2.70 2.45 2krsA4 LYS 32 H 0.02 0.13 0.21 -0.55 8.42 8.23 2krsA4 LYS 32 HA -0.00 0.24 0.96 -0.75 4.32 4.76 2krsA4 LYS 32 HB2 0.04 -0.06 0.18 -0.04 1.87 1.99 2krsA4 LYS 32 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 2krsA4 LYS 32 HG2 -0.00 0.04 -0.07 -0.04 1.46 1.38 2krsA4 LYS 32 HG3 0.00 0.09 -0.08 -0.04 1.46 1.43 2krsA4 LYS 32 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2krsA4 LYS 32 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2krsA4 LYS 32 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2krsA4 LYS 32 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2krsA4 VAL 33 H 0.00 0.58 0.29 -0.55 8.24 8.57 2krsA4 VAL 33 HA 0.10 0.17 0.85 -0.75 4.13 4.50 2krsA4 VAL 33 HB 0.07 -0.02 -0.00 -0.04 2.12 2.13 2krsA4 VAL 33 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.62 2krsA4 VAL 33 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.67 2krsA4 GLU 34 H 0.05 0.22 0.24 -0.55 8.60 8.57 2krsA4 GLU 34 HA 0.01 0.28 1.05 -0.75 4.29 4.87 2krsA4 GLU 34 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 2krsA4 GLU 34 HB3 0.02 -0.10 0.19 -0.04 1.99 2.06 2krsA4 GLU 34 HG2 0.01 0.10 -0.27 -0.04 2.34 2.14 2krsA4 GLU 34 HG3 0.01 0.22 0.11 -0.04 2.34 2.64 2krsA4 ILE 35 H 0.00 0.52 0.15 -0.55 8.25 8.38 2krsA4 ILE 35 HA 0.03 0.16 0.67 -0.75 4.18 4.30 2krsA4 ILE 35 HB 0.01 0.11 -0.08 -0.04 1.89 1.89 2krsA4 ILE 35 HG12 -0.01 -0.01 -0.25 -0.04 1.49 1.19 2krsA4 ILE 35 HG13 -0.03 -0.10 -0.20 -0.04 1.21 0.84 2krsA4 ILE 35 HG23 0.15 -0.01 -0.28 -0.04 0.93 0.75 2krsA4 ILE 35 HD13 -0.22 -0.01 -0.23 -0.04 0.88 0.38 2krsA4 ILE 36 H 0.03 0.75 0.35 -0.55 8.25 8.84 2krsA4 ILE 36 HA 0.03 0.18 0.77 -0.75 4.18 4.40 2krsA4 ILE 36 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 2krsA4 ILE 36 HG12 0.00 0.01 -0.10 -0.04 1.49 1.36 2krsA4 ILE 36 HG13 0.00 0.08 -0.20 -0.04 1.21 1.06 2krsA4 ILE 36 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2krsA4 ILE 36 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 2krsA4 LYS 37 H 0.06 0.18 0.27 -0.55 8.42 8.37 2krsA4 LYS 37 HA 0.08 0.18 0.67 -0.75 4.32 4.49 2krsA4 LYS 37 HB2 0.06 0.06 -0.26 -0.04 1.87 1.69 2krsA4 LYS 37 HB3 0.10 -0.04 -0.08 -0.04 1.79 1.72 2krsA4 LYS 37 HG2 0.07 -0.05 0.04 -0.04 1.46 1.47 2krsA4 LYS 37 HG3 0.05 0.07 0.08 -0.04 1.46 1.63 2krsA4 LYS 37 HD2 0.07 -0.04 -0.13 -0.04 1.69 1.55 2krsA4 LYS 37 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 2krsA4 LYS 37 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 2krsA4 LYS 37 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2krsA4 GLU 38 H 0.08 0.21 0.13 -0.55 8.60 8.47 2krsA4 GLU 38 HA -0.01 0.30 1.05 -0.75 4.29 4.87 2krsA4 GLU 38 HB2 0.08 0.01 -0.07 -0.04 2.09 2.06 2krsA4 GLU 38 HB3 0.01 -0.02 0.10 -0.04 1.99 2.03 2krsA4 GLU 38 HG2 -0.22 -0.19 -0.39 -0.04 2.34 1.50 2krsA4 GLU 38 HG3 -0.95 0.18 -0.40 -0.04 2.34 1.13 2krsA4 VAL 39 H 0.08 0.76 0.22 -0.55 8.24 8.74 2krsA4 VAL 39 HA 0.02 0.13 0.91 -0.75 4.13 4.44 2krsA4 VAL 39 HB 0.04 0.01 0.02 -0.04 2.12 2.16 2krsA4 VAL 39 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.82 2krsA4 VAL 39 HG23 0.07 0.03 -0.26 -0.04 0.95 0.75 2krsA4 ASP 40 H 0.02 0.22 0.14 -0.55 8.40 8.24 2krsA4 ASP 40 HA 0.05 0.07 0.34 -0.75 4.63 4.34 2krsA4 ASP 40 HB2 0.02 0.14 -0.18 -0.04 2.71 2.65 2krsA4 ASP 40 HB3 0.11 0.02 0.25 -0.04 2.70 3.04 2krsA4 GLY 41 H 0.00 0.05 -0.64 -0.55 8.43 7.30 2krsA4 GLY 41 HA2 -0.13 0.01 0.23 -0.51 4.01 3.62 2krsA4 GLY 41 HA3 -0.01 0.13 0.63 -0.51 4.01 4.25 2krsA4 TRP 42 H 0.42 0.40 -0.53 -0.55 7.97 7.70 2krsA4 TRP 42 HA -0.02 0.09 0.55 -0.75 4.62 4.48 2krsA4 TRP 42 HB2 0.00 0.14 0.10 -0.04 3.23 3.44 2krsA4 TRP 42 HB3 0.15 -0.05 -0.09 -0.04 3.23 3.20 2krsA4 TRP 42 HD1 -0.04 0.20 -0.06 -0.04 7.22 7.29 2krsA4 TRP 42 HE1 0.00 0.01 0.06 -0.04 10.20 10.23 2krsA4 TRP 42 HE3 0.16 -0.03 -0.46 -0.04 7.59 7.21 2krsA4 TRP 42 HZ2 0.05 -0.02 -0.03 -0.04 7.44 7.40 2krsA4 TRP 42 HZ3 0.12 0.07 -0.20 -0.04 7.13 7.09 2krsA4 TRP 42 HH2 0.09 -0.01 -0.13 -0.04 7.19 7.10 2krsA4 TYR 43 H 0.28 0.56 0.30 -0.55 8.29 8.88 2krsA4 TYR 43 HA 0.14 0.15 0.91 -0.75 4.56 5.01 2krsA4 TYR 43 HB2 0.05 -0.01 0.02 -0.04 3.06 3.08 2krsA4 TYR 43 HB3 0.04 0.03 -0.16 -0.04 2.98 2.85 2krsA4 TYR 43 HD2 0.01 0.00 -0.15 -0.04 7.15 6.97 2krsA4 TYR 43 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 2krsA4 GLU 44 H 0.17 0.73 0.37 -0.55 8.60 9.33 2krsA4 GLU 44 HA -0.41 0.30 0.90 -0.75 4.29 4.33 2krsA4 GLU 44 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 2krsA4 GLU 44 HB3 -0.03 -0.38 0.33 -0.04 1.99 1.86 2krsA4 GLU 44 HG2 -0.25 0.00 -0.12 -0.04 2.34 1.93 2krsA4 GLU 44 HG3 -1.03 0.20 0.07 -0.04 2.34 1.53 2krsA4 ILE 45 H -0.15 0.45 0.24 -0.55 8.25 8.24 2krsA4 ILE 45 HA -0.00 0.40 0.97 -0.75 4.18 4.79 2krsA4 ILE 45 HB 0.03 -0.02 -0.12 -0.04 1.89 1.74 2krsA4 ILE 45 HG12 0.02 0.03 -0.21 -0.04 1.49 1.29 2krsA4 ILE 45 HG13 0.02 -0.04 -0.31 -0.04 1.21 0.84 2krsA4 ILE 45 HG23 0.04 -0.01 -0.52 -0.04 0.93 0.40 2krsA4 ILE 45 HD13 0.02 -0.00 -0.27 -0.04 0.88 0.58 2krsA4 ARG 46 H 0.03 0.36 0.25 -0.55 8.46 8.54 2krsA4 ARG 46 HA 0.03 0.34 1.06 -0.75 4.34 5.01 2krsA4 ARG 46 HB2 -0.00 0.02 -0.10 -0.04 1.90 1.78 2krsA4 ARG 46 HB3 0.02 -0.01 0.15 -0.04 1.80 1.91 2krsA4 ARG 46 HG2 -0.00 -0.12 -0.29 -0.04 1.67 1.21 2krsA4 ARG 46 HG3 -0.00 0.05 -0.24 -0.04 1.67 1.44 2krsA4 ARG 46 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.14 2krsA4 ARG 46 HD3 -0.02 -0.05 -0.10 -0.04 3.22 3.01 2krsA4 PHE 47 H 0.11 1.02 0.30 -0.55 8.34 9.22 2krsA4 PHE 47 HA -0.01 0.08 0.80 -0.75 4.62 4.73 2krsA4 PHE 47 HB2 -0.01 0.03 -0.27 -0.04 3.15 2.87 2krsA4 PHE 47 HB3 -0.00 0.02 -0.03 -0.04 3.06 3.01 2krsA4 PHE 47 HD2 -0.00 0.05 -0.05 -0.04 7.28 7.24 2krsA4 PHE 47 HE2 -0.00 0.03 0.02 -0.04 7.38 7.39 2krsA4 PHE 47 HZ -0.00 0.00 0.02 -0.04 7.32 7.30 2krsA4 ASN 48 H -0.73 0.20 0.16 -0.55 8.53 7.61 2krsA4 ASN 48 HA -0.33 0.05 0.35 -0.75 4.76 4.07 2krsA4 ASN 48 HB2 -0.38 -0.03 -0.08 -0.04 2.88 2.35 2krsA4 ASN 48 HB3 -0.02 0.20 0.11 -0.04 2.79 3.04 2krsA4 ASN 48 HD21 -0.16 -0.02 0.05 -0.04 7.03 6.87 2krsA4 ASN 48 HD22 -0.06 0.01 0.04 -0.04 7.74 7.69 2krsA4 GLY 49 H -0.12 0.04 -0.25 -0.55 8.43 7.55 2krsA4 GLY 49 HA2 -0.04 -0.00 0.21 -0.51 4.01 3.66 2krsA4 GLY 49 HA3 -0.04 0.10 0.40 -0.51 4.01 3.96 2krsA4 LYS 50 H -0.01 0.21 -0.67 -0.55 8.42 7.41 2krsA4 LYS 50 HA 0.01 0.14 0.87 -0.75 4.32 4.59 2krsA4 LYS 50 HB2 0.04 0.06 -0.08 -0.04 1.87 1.85 2krsA4 LYS 50 HB3 0.09 0.06 0.05 -0.04 1.79 1.95 2krsA4 LYS 50 HG2 0.04 0.03 -0.22 -0.04 1.46 1.27 2krsA4 LYS 50 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 2krsA4 LYS 50 HD2 0.08 -0.04 -0.11 -0.04 1.69 1.58 2krsA4 LYS 50 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.58 2krsA4 LYS 50 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 2krsA4 LYS 50 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2krsA4 VAL 51 H 0.01 0.20 0.16 -0.55 8.24 8.06 2krsA4 VAL 51 HA -0.03 0.29 1.08 -0.75 4.13 4.72 2krsA4 VAL 51 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 2krsA4 VAL 51 HG13 -0.13 0.02 -0.09 -0.04 0.97 0.73 2krsA4 VAL 51 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.69 2krsA4 GLY 52 H -0.11 0.57 0.30 -0.55 8.43 8.64 2krsA4 GLY 52 HA2 0.04 0.16 0.73 -0.51 4.01 4.43 2krsA4 GLY 52 HA3 0.04 -0.02 0.28 -0.51 4.01 3.79 2krsA4 TYR 53 H 0.26 0.68 0.31 -0.55 8.29 8.99 2krsA4 TYR 53 HA 0.20 0.33 0.86 -0.75 4.56 5.20 2krsA4 TYR 53 HB2 0.15 -0.02 -0.36 -0.04 3.06 2.79 2krsA4 TYR 53 HB3 0.41 -0.05 -0.21 -0.04 2.98 3.09 2krsA4 TYR 53 HD2 0.06 -0.03 -0.57 -0.04 7.15 6.57 2krsA4 TYR 53 HE2 -0.02 0.08 -0.12 -0.04 6.85 6.75 2krsA4 ALA 54 H 0.43 0.45 0.24 -0.55 8.40 8.97 2krsA4 ALA 54 HA 0.28 0.12 0.75 -0.75 4.34 4.73 2krsA4 ALA 54 HB3 0.13 0.01 -0.14 -0.04 1.41 1.37 2krsA4 SER 55 H -0.19 0.16 0.12 -0.55 8.46 8.01 2krsA4 SER 55 HA -1.08 0.13 0.54 -0.75 4.49 3.32 2krsA4 SER 55 HB2 -0.72 0.02 0.13 -0.04 3.95 3.33 2krsA4 SER 55 HB3 -0.79 0.08 0.12 -0.04 3.93 3.30 2krsA4 LYS 56 H -0.36 0.20 0.17 -0.55 8.42 7.87 2krsA4 LYS 56 HA 0.08 0.15 0.49 -0.75 4.32 4.29 2krsA4 LYS 56 HB2 0.05 0.17 0.17 -0.04 1.87 2.22 2krsA4 LYS 56 HB3 -0.11 -0.06 0.10 -0.04 1.79 1.68 2krsA4 LYS 56 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.33 2krsA4 LYS 56 HG3 0.14 0.07 0.12 -0.04 1.46 1.75 2krsA4 LYS 56 HD2 0.13 0.02 0.03 -0.04 1.69 1.83 2krsA4 LYS 56 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 2krsA4 LYS 56 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2krsA4 LYS 56 HE3 0.07 -0.01 0.03 -0.04 2.99 3.03 2krsA4 SER 57 H -0.38 0.00 -0.16 -0.55 8.46 7.37 2krsA4 SER 57 HA -0.27 0.11 0.36 -0.75 4.49 3.94 2krsA4 SER 57 HB2 -0.55 0.05 0.05 -0.04 3.95 3.46 2krsA4 SER 57 HB3 -0.41 -0.02 0.09 -0.04 3.93 3.56 2krsA4 TYR 58 H -0.38 0.12 -0.55 -0.55 8.29 6.93 2krsA4 TYR 58 HA -0.05 0.28 0.79 -0.75 4.56 4.82 2krsA4 TYR 58 HB2 -0.07 0.03 -0.08 -0.04 3.06 2.90 2krsA4 TYR 58 HB3 -0.05 -0.03 -0.00 -0.04 2.98 2.86 2krsA4 TYR 58 HD2 -0.08 0.05 -0.04 -0.04 7.15 7.03 2krsA4 TYR 58 HE2 -0.06 0.00 -0.02 -0.04 6.85 6.73 2krsA4 ILE 59 H -0.06 0.16 -0.22 -0.55 8.25 7.58 2krsA4 ILE 59 HA -0.03 0.15 0.87 -0.75 4.18 4.41 2krsA4 ILE 59 HB 0.02 0.04 -0.02 -0.04 1.89 1.89 2krsA4 ILE 59 HG12 0.05 -0.03 -0.24 -0.04 1.49 1.23 2krsA4 ILE 59 HG13 -0.03 0.00 -0.25 -0.04 1.21 0.90 2krsA4 ILE 59 HG23 -0.32 -0.02 -0.29 -0.04 0.93 0.26 2krsA4 ILE 59 HD13 0.06 0.08 -0.43 -0.04 0.88 0.54 2krsA4 THR 60 H -0.08 0.54 0.23 -0.55 8.28 8.43 2krsA4 THR 60 HA -0.09 0.13 0.90 -0.75 4.39 4.58 2krsA4 THR 60 HB -0.05 0.02 0.06 -0.04 4.32 4.31 2krsA4 THR 60 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 2krsA4 ILE 61 H -0.10 0.14 0.10 -0.55 8.25 7.85 2krsA4 ILE 61 HA -0.13 0.06 0.54 -0.75 4.18 3.90 2krsA4 ILE 61 HB -0.06 -0.05 0.06 -0.04 1.89 1.79 2krsA4 ILE 61 HG12 -0.22 0.04 -0.09 -0.04 1.49 1.17 2krsA4 ILE 61 HG13 -0.21 -0.03 -0.05 -0.04 1.21 0.87 2krsA4 ILE 61 HG23 -0.05 0.02 -0.25 -0.04 0.93 0.61 2krsA4 ILE 61 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 2krsA4 VAL 62 H -0.06 0.24 0.22 -0.55 8.24 8.09 2krsA4 VAL 62 HA -0.04 0.02 0.58 -0.75 4.13 3.94 2krsA4 VAL 62 HB -0.03 0.11 0.19 -0.04 2.12 2.35 2krsA4 VAL 62 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2krsA4 VAL 62 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 2krsA4 ASN 63 H -0.03 0.09 0.15 -0.55 8.53 8.20 2krsA4 ASN 63 HA -0.02 -0.04 0.36 -0.75 4.76 4.30 2krsA4 ASN 63 HB2 -0.02 0.18 -0.08 -0.04 2.88 2.93 2krsA4 ASN 63 HB3 -0.01 0.03 0.20 -0.04 2.79 2.96 2krsA4 ASN 63 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 2krsA4 ASN 63 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2krsA4 GLU 64 H -0.03 0.00 -0.06 -0.55 8.60 7.97 2krsA4 GLU 64 HA -0.02 0.07 0.15 -0.75 4.29 3.74 2krsA4 GLU 64 HB2 -0.02 0.00 -0.05 -0.04 2.09 1.98 2krsA4 GLU 64 HB3 -0.01 -0.11 0.11 -0.04 1.99 1.95 2krsA4 GLU 64 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.29 2krsA4 GLU 64 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.26 2krsA4 GLY 65 H 0.00 0.07 0.06 -0.55 8.43 8.01 2krsA4 GLY 65 HA2 0.01 0.06 0.46 -0.51 4.01 4.03 2krsA4 GLY 65 HA3 0.02 0.01 0.32 -0.51 4.01 3.86 2krsA4 SER 66 H 0.01 0.19 0.25 -0.55 8.46 8.36 2krsA4 SER 66 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 2krsA4 SER 66 HB2 -0.00 0.07 0.08 -0.04 3.95 4.05 2krsA4 SER 66 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2krsA4 LEU 67 H 0.04 0.05 0.13 -0.55 8.37 8.04 2krsA4 LEU 67 HA 0.24 -0.03 0.38 -0.75 4.35 4.18 2krsA4 LEU 67 HB2 0.06 0.27 -0.08 -0.04 1.64 1.85 2krsA4 LEU 67 HB3 0.08 -0.12 0.16 -0.04 1.64 1.71 2krsA4 LEU 67 HG 0.04 -0.07 -0.26 -0.04 1.64 1.31 2krsA4 LEU 67 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 2krsA4 LEU 67 HD23 0.07 -0.00 0.05 -0.04 0.89 0.97 2krsA4 GLU 68 H 0.09 0.11 0.15 -0.55 8.60 8.40 2krsA4 GLU 68 HA 0.02 -0.02 0.33 -0.75 4.29 3.87 2krsA4 GLU 68 HB2 0.06 0.29 -0.24 -0.04 2.09 2.16 2krsA4 GLU 68 HB3 0.04 -0.02 0.17 -0.04 1.99 2.14 2krsA4 GLU 68 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 2krsA4 GLU 68 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 2krsA4 HIS 69 H 0.18 -0.09 -0.69 -0.55 8.41 7.26 2krsA4 HIS 69 HA 0.04 0.19 0.44 -0.75 4.63 4.54 2krsA4 HIS 69 HB2 0.00 0.01 -0.05 -0.04 3.26 3.19 2krsA4 HIS 69 HB3 0.01 0.11 -0.08 -0.04 3.20 3.20 2krsA4 HIS 69 HD2 -0.03 0.05 -0.29 -0.04 6.97 6.66 2krsA4 HIS 69 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68 2krsA4 HIS 70 H -0.40 -0.11 -0.29 -0.55 8.41 7.07 2krsA4 HIS 70 HA -0.21 -0.03 0.28 -0.75 4.63 3.90 2krsA4 HIS 70 HB2 -0.04 0.00 -0.12 -0.04 3.26 3.06 2krsA4 HIS 70 HB3 -0.00 0.23 -0.10 -0.04 3.20 3.29 2krsA4 HIS 70 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2krsA4 HIS 70 HE1 0.08 -0.01 0.01 -0.04 7.75 7.78 2krsA4 HIS 71 H 0.55 0.13 0.27 -0.55 8.41 8.82 2krsA4 HIS 71 HA 0.02 0.11 0.70 -0.75 4.63 4.71 2krsA4 HIS 71 HB2 -0.34 0.02 -0.15 -0.04 3.26 2.75 2krsA4 HIS 71 HB3 0.04 -0.04 0.07 -0.04 3.20 3.22 2krsA4 HIS 71 HD2 -0.04 0.00 0.03 -0.04 6.97 6.91 2krsA4 HIS 71 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.60 2krsA4 HIS 72 H 0.66 0.14 0.27 -0.55 8.41 8.93 2krsA4 HIS 72 HA -0.01 0.13 0.68 -0.75 4.63 4.67 2krsA4 HIS 72 HB2 0.26 0.06 -0.20 -0.04 3.26 3.34 2krsA4 HIS 72 HB3 0.20 -0.03 -0.03 -0.04 3.20 3.29 2krsA4 HIS 72 HD2 -0.15 0.14 0.20 -0.04 6.97 7.12 2krsA4 HIS 72 HE1 -0.29 -0.01 0.03 -0.04 7.75 7.43 2krsA4 HIS 73 H -1.26 0.05 0.14 -0.55 8.41 6.80 2krsA4 HIS 73 HA -0.34 -0.03 0.35 -0.75 4.63 3.85 2krsA4 HIS 73 HB2 -0.10 0.25 -0.13 -0.04 3.26 3.24 2krsA4 HIS 73 HB3 -0.05 -0.14 0.16 -0.04 3.20 3.14 2krsA4 HIS 73 HD2 0.07 0.03 -0.14 -0.04 6.97 6.87 2krsA4 HIS 73 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2krsA4 HIS 74 H 0.25 -0.00 0.07 -0.55 8.41 8.19 2krsA4 HIS 74 HA 0.00 0.12 0.18 -0.75 4.63 4.18 2krsA4 HIS 74 HB2 -0.02 -0.01 0.10 -0.04 3.26 3.29 2krsA4 HIS 74 HB3 -0.01 0.05 0.08 -0.04 3.20 3.27 2krsA4 HIS 74 HD2 0.00 0.03 0.01 -0.04 6.97 6.98 2krsA4 HIS 74 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73