============================================================================= 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 -2.888 -8.811 9.279 -99.200 -91.000 TRP 42 1.040 5.176 -3.860 6.474 -99.200 -91.000 TRP6 42 1.020 4.277 -5.167 4.676 -99.200 -91.000 TYR 43 0.840 5.963 4.170 4.052 -99.200 -91.000 PHE 47 1.000 -7.344 2.065 -5.400 -99.200 -91.000 TYR 53 0.840 -1.585 -1.319 7.843 -99.200 -91.000 TYR 58 0.840 7.867 -4.794 -4.451 -99.200 -91.000 HIS 69 0.900 20.835 10.786 -10.556 -99.200 -91.000 HIS 70 0.900 21.247 14.978 -16.367 -99.200 -91.000 HIS 71 0.900 13.534 13.466 -14.371 -99.200 -91.000 HIS 72 0.900 15.672 9.979 -23.895 -99.200 -91.000 HIS 73 0.900 8.091 10.219 -21.450 -99.200 -91.000 HIS 74 0.900 7.067 16.487 -21.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA7 MET 1 HA -0.01 -0.07 0.21 -0.75 4.52 3.90 2krsA7 MET 1 HB2 -0.01 0.00 0.04 -0.04 2.15 2.15 2krsA7 MET 1 HB3 -0.01 0.01 -0.02 -0.04 2.03 1.97 2krsA7 MET 1 HG2 -0.04 -0.04 -0.22 -0.04 2.63 2.29 2krsA7 MET 1 HG3 -0.02 -0.00 0.03 -0.04 2.56 2.52 2krsA7 MET 1 HE3 -0.04 -0.02 -0.12 -0.04 2.10 1.88 2krsA7 GLN 2 H -0.02 0.14 0.13 -0.55 8.47 8.17 2krsA7 GLN 2 HA -0.02 0.07 1.13 -0.75 4.36 4.79 2krsA7 GLN 2 HB2 -0.01 -0.09 0.13 -0.04 2.15 2.14 2krsA7 GLN 2 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 2krsA7 GLN 2 HG2 -0.00 0.03 -0.06 -0.04 2.40 2.33 2krsA7 GLN 2 HG3 -0.01 -0.02 -0.40 -0.04 2.39 1.92 2krsA7 GLN 2 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.89 2krsA7 GLN 2 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 2krsA7 GLY 3 H -0.04 0.21 0.19 -0.55 8.43 8.25 2krsA7 GLY 3 HA2 -0.09 0.02 0.72 -0.51 4.01 4.16 2krsA7 GLY 3 HA3 -0.10 -0.00 0.22 -0.51 4.01 3.62 2krsA7 VAL 4 H -0.07 0.43 0.23 -0.55 8.24 8.29 2krsA7 VAL 4 HA -0.03 0.21 0.88 -0.75 4.13 4.44 2krsA7 VAL 4 HB -0.03 0.04 0.11 -0.04 2.12 2.20 2krsA7 VAL 4 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.64 2krsA7 VAL 4 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.71 2krsA7 VAL 5 H -0.03 0.49 0.10 -0.55 8.24 8.25 2krsA7 VAL 5 HA -0.01 0.18 0.80 -0.75 4.13 4.34 2krsA7 VAL 5 HB -0.06 -0.00 0.13 -0.04 2.12 2.14 2krsA7 VAL 5 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.63 2krsA7 VAL 5 HG23 -0.05 0.05 -0.16 -0.04 0.95 0.74 2krsA7 LYS 6 H 0.01 0.49 0.21 -0.55 8.42 8.59 2krsA7 LYS 6 HA 0.00 -0.08 0.97 -0.75 4.32 4.46 2krsA7 LYS 6 HB2 -0.00 -0.02 -0.10 -0.04 1.87 1.71 2krsA7 LYS 6 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 2krsA7 LYS 6 HG2 0.01 0.03 -0.19 -0.04 1.46 1.27 2krsA7 LYS 6 HG3 0.00 -0.04 0.03 -0.04 1.46 1.42 2krsA7 LYS 6 HD2 0.00 0.00 -0.07 -0.04 1.69 1.58 2krsA7 LYS 6 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 2krsA7 LYS 6 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 2krsA7 LYS 6 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2krsA7 VAL 7 H 0.01 0.19 0.12 -0.55 8.24 8.01 2krsA7 VAL 7 HA 0.13 0.20 0.72 -0.75 4.13 4.42 2krsA7 VAL 7 HB 0.04 0.11 -0.31 -0.04 2.12 1.92 2krsA7 VAL 7 HG13 -0.02 -0.03 -0.44 -0.04 0.97 0.43 2krsA7 VAL 7 HG23 0.00 -0.08 -0.11 -0.04 0.95 0.72 2krsA7 ASN 8 H 0.08 0.15 0.09 -0.55 8.53 8.31 2krsA7 ASN 8 HA 0.02 0.11 0.41 -0.75 4.76 4.55 2krsA7 ASN 8 HB2 0.04 0.03 0.12 -0.04 2.88 3.03 2krsA7 ASN 8 HB3 0.04 -0.06 0.12 -0.04 2.79 2.84 2krsA7 ASN 8 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2krsA7 ASN 8 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2krsA7 SER 9 H 0.00 -0.05 -0.17 -0.55 8.46 7.69 2krsA7 SER 9 HA -0.01 0.25 0.87 -0.75 4.49 4.85 2krsA7 SER 9 HB2 -0.00 -0.00 -0.08 -0.04 3.95 3.82 2krsA7 SER 9 HB3 -0.01 -0.08 0.16 -0.04 3.93 3.95 2krsA7 ALA 10 H -0.03 0.17 0.15 -0.55 8.40 8.14 2krsA7 ALA 10 HA -0.04 0.14 0.67 -0.75 4.34 4.35 2krsA7 ALA 10 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.33 2krsA7 LEU 11 H -0.07 0.49 0.12 -0.55 8.37 8.36 2krsA7 LEU 11 HA -0.16 0.11 0.92 -0.75 4.35 4.47 2krsA7 LEU 11 HB2 -0.11 -0.03 -0.13 -0.04 1.64 1.32 2krsA7 LEU 11 HB3 -0.07 -0.00 -0.05 -0.04 1.64 1.48 2krsA7 LEU 11 HG -0.09 0.25 -0.22 -0.04 1.64 1.54 2krsA7 LEU 11 HD13 -0.51 -0.04 0.05 -0.04 0.93 0.39 2krsA7 LEU 11 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.70 2krsA7 ASN 12 H -0.09 0.12 0.16 -0.55 8.53 8.17 2krsA7 ASN 12 HA -0.02 0.11 0.67 -0.75 4.76 4.76 2krsA7 ASN 12 HB2 -0.00 -0.05 0.11 -0.04 2.88 2.90 2krsA7 ASN 12 HB3 0.02 0.09 0.07 -0.04 2.79 2.93 2krsA7 ASN 12 HD21 -0.03 -0.03 0.06 -0.04 7.03 6.99 2krsA7 ASN 12 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 2krsA7 MET 13 H 0.02 0.48 0.24 -0.55 8.47 8.67 2krsA7 MET 13 HA 0.08 0.17 0.78 -0.75 4.52 4.80 2krsA7 MET 13 HB2 0.01 -0.00 -0.21 -0.04 2.15 1.91 2krsA7 MET 13 HB3 0.05 -0.08 -0.13 -0.04 2.03 1.82 2krsA7 MET 13 HG2 0.07 0.06 -0.19 -0.04 2.63 2.53 2krsA7 MET 13 HG3 0.07 0.05 -0.09 -0.04 2.56 2.55 2krsA7 MET 13 HE3 0.07 0.01 -0.31 -0.04 2.10 1.83 2krsA7 ARG 14 H 0.15 0.51 0.28 -0.55 8.46 8.84 2krsA7 ARG 14 HA 0.09 0.26 1.03 -0.75 4.34 4.96 2krsA7 ARG 14 HB2 0.15 0.03 0.10 -0.04 1.90 2.13 2krsA7 ARG 14 HB3 0.05 0.02 0.11 -0.04 1.80 1.93 2krsA7 ARG 14 HG2 0.10 0.32 -0.15 -0.04 1.67 1.90 2krsA7 ARG 14 HG3 0.16 -0.11 -0.48 -0.04 1.67 1.20 2krsA7 ARG 14 HD2 0.28 -0.08 -0.19 -0.04 3.22 3.18 2krsA7 ARG 14 HD3 0.07 0.08 -0.32 -0.04 3.22 3.01 2krsA7 SER 15 H 0.08 0.30 0.16 -0.55 8.46 8.46 2krsA7 SER 15 HA 0.04 0.14 0.58 -0.75 4.49 4.50 2krsA7 SER 15 HB2 0.04 0.03 0.10 -0.04 3.95 4.07 2krsA7 SER 15 HB3 0.07 0.01 0.13 -0.04 3.93 4.10 2krsA7 GLY 16 H -0.29 0.05 -0.02 -0.55 8.43 7.62 2krsA7 GLY 16 HA2 -0.65 0.26 0.78 -0.51 4.01 3.88 2krsA7 GLY 16 HA3 -2.45 0.01 0.22 -0.51 4.01 1.28 2krsA7 PRO 17 HA -0.92 0.08 0.35 -0.51 4.44 3.44 2krsA7 PRO 17 HB2 -0.85 0.03 0.17 -0.04 2.28 1.59 2krsA7 PRO 17 HB3 -0.88 0.05 0.02 -0.04 2.02 1.17 2krsA7 PRO 17 HG2 -0.50 0.02 0.02 -0.04 2.03 1.52 2krsA7 PRO 17 HG3 -0.69 0.05 0.01 -0.04 2.03 1.36 2krsA7 PRO 17 HD2 -0.79 0.09 0.06 -0.04 3.68 3.00 2krsA7 PRO 17 HD3 -1.30 0.19 0.11 -0.04 3.65 2.61 2krsA7 GLY 18 H -0.53 0.64 -0.26 -0.55 8.43 7.73 2krsA7 GLY 18 HA2 -0.54 0.07 0.40 -0.51 4.01 3.44 2krsA7 GLY 18 HA3 -0.18 0.07 0.26 -0.51 4.01 3.66 2krsA7 SER 19 H -0.03 0.23 0.13 -0.55 8.46 8.24 2krsA7 SER 19 HA 0.07 0.14 0.41 -0.75 4.49 4.35 2krsA7 SER 19 HB2 0.11 0.02 0.12 -0.04 3.95 4.16 2krsA7 SER 19 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 2krsA7 ASN 20 H -0.05 0.02 -0.49 -0.55 8.53 7.47 2krsA7 ASN 20 HA -0.08 0.13 0.42 -0.75 4.76 4.47 2krsA7 ASN 20 HB2 -0.12 -0.02 0.03 -0.04 2.88 2.73 2krsA7 ASN 20 HB3 -0.30 0.02 -0.09 -0.04 2.79 2.38 2krsA7 ASN 20 HD21 -0.09 -0.02 0.02 -0.04 7.03 6.90 2krsA7 ASN 20 HD22 -0.11 0.02 0.03 -0.04 7.74 7.64 2krsA7 TYR 21 H 0.08 0.34 -0.55 -0.55 8.29 7.61 2krsA7 TYR 21 HA -0.04 0.14 0.64 -0.75 4.56 4.55 2krsA7 TYR 21 HB2 -0.08 0.27 0.15 -0.04 3.06 3.36 2krsA7 TYR 21 HB3 -0.03 -0.14 0.19 -0.04 2.98 2.97 2krsA7 TYR 21 HD2 -0.12 0.06 -0.08 -0.04 7.15 6.96 2krsA7 TYR 21 HE2 -0.14 0.04 -0.15 -0.04 6.85 6.56 2krsA7 GLY 22 H 0.04 0.22 -0.32 -0.55 8.43 7.83 2krsA7 GLY 22 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 2krsA7 GLY 22 HA3 0.04 0.10 0.38 -0.51 4.01 4.01 2krsA7 VAL 23 H 0.04 0.13 0.18 -0.55 8.24 8.03 2krsA7 VAL 23 HA 0.06 0.39 1.00 -0.75 4.13 4.82 2krsA7 VAL 23 HB 0.04 -0.05 0.05 -0.04 2.12 2.11 2krsA7 VAL 23 HG13 0.02 -0.01 0.09 -0.04 0.97 1.03 2krsA7 VAL 23 HG23 0.03 -0.02 0.08 -0.04 0.95 0.99 2krsA7 ILE 24 H 0.05 0.42 0.26 -0.55 8.25 8.43 2krsA7 ILE 24 HA 0.04 0.18 0.83 -0.75 4.18 4.48 2krsA7 ILE 24 HB 0.05 0.01 0.09 -0.04 1.89 2.00 2krsA7 ILE 24 HG12 0.06 -0.01 -0.16 -0.04 1.49 1.35 2krsA7 ILE 24 HG13 0.06 0.01 -0.33 -0.04 1.21 0.91 2krsA7 ILE 24 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 2krsA7 ILE 24 HD13 0.05 0.01 -0.18 -0.04 0.88 0.72 2krsA7 GLY 25 H 0.04 0.17 0.14 -0.55 8.43 8.23 2krsA7 GLY 25 HA2 0.04 0.11 0.36 -0.51 4.01 4.01 2krsA7 GLY 25 HA3 0.06 0.10 0.32 -0.51 4.01 3.98 2krsA7 THR 26 H 0.02 0.25 0.16 -0.55 8.28 8.17 2krsA7 THR 26 HA -0.02 0.11 0.91 -0.75 4.39 4.63 2krsA7 THR 26 HB -0.02 0.02 -0.05 -0.04 4.32 4.23 2krsA7 THR 26 HG23 0.00 -0.02 -0.27 -0.04 1.22 0.90 2krsA7 LEU 27 H -0.07 0.46 0.20 -0.55 8.37 8.42 2krsA7 LEU 27 HA -0.23 0.16 0.86 -0.75 4.35 4.39 2krsA7 LEU 27 HB2 -0.10 -0.04 0.02 -0.04 1.64 1.48 2krsA7 LEU 27 HB3 -0.19 0.04 -0.03 -0.04 1.64 1.42 2krsA7 LEU 27 HG -0.09 -0.06 -0.40 -0.04 1.64 1.05 2krsA7 LEU 27 HD13 -0.07 -0.00 -0.24 -0.04 0.93 0.58 2krsA7 LEU 27 HD23 -0.38 0.07 -0.20 -0.04 0.89 0.34 2krsA7 ARG 28 H -0.16 0.21 0.15 -0.55 8.46 8.10 2krsA7 ARG 28 HA -0.05 0.15 0.95 -0.75 4.34 4.64 2krsA7 ARG 28 HB2 -0.04 -0.03 -0.02 -0.04 1.90 1.76 2krsA7 ARG 28 HB3 -0.05 0.03 0.08 -0.04 1.80 1.82 2krsA7 ARG 28 HG2 -0.02 0.14 -0.03 -0.04 1.67 1.72 2krsA7 ARG 28 HG3 -0.02 0.02 0.10 -0.04 1.67 1.73 2krsA7 ARG 28 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2krsA7 ARG 28 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.12 2krsA7 ASN 29 H -0.03 0.24 0.12 -0.55 8.53 8.31 2krsA7 ASN 29 HA -0.02 0.01 0.40 -0.75 4.76 4.40 2krsA7 ASN 29 HB2 -0.01 -0.05 0.15 -0.04 2.88 2.93 2krsA7 ASN 29 HB3 -0.01 0.16 0.13 -0.04 2.79 3.02 2krsA7 ASN 29 HD21 -0.01 0.12 0.02 -0.04 7.03 7.12 2krsA7 ASN 29 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.66 2krsA7 ASN 30 H -0.02 0.20 0.36 -0.55 8.53 8.53 2krsA7 ASN 30 HA -0.02 -0.04 0.27 -0.75 4.76 4.22 2krsA7 ASN 30 HB2 -0.01 0.22 0.05 -0.04 2.88 3.09 2krsA7 ASN 30 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.88 2krsA7 ASN 30 HD21 -0.02 0.09 -0.21 -0.04 7.03 6.85 2krsA7 ASN 30 HD22 -0.02 -0.00 -0.08 -0.04 7.74 7.59 2krsA7 ASP 31 H -0.04 0.27 -0.08 -0.55 8.40 8.00 2krsA7 ASP 31 HA -0.02 0.10 0.78 -0.75 4.63 4.73 2krsA7 ASP 31 HB2 -0.11 0.11 0.11 -0.04 2.71 2.77 2krsA7 ASP 31 HB3 -0.13 -0.09 0.15 -0.04 2.70 2.59 2krsA7 LYS 32 H 0.02 0.17 0.19 -0.55 8.42 8.25 2krsA7 LYS 32 HA 0.00 0.11 0.58 -0.75 4.32 4.26 2krsA7 LYS 32 HB2 0.04 -0.03 0.14 -0.04 1.87 1.98 2krsA7 LYS 32 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 2krsA7 LYS 32 HG2 0.01 0.05 0.09 -0.04 1.46 1.56 2krsA7 LYS 32 HG3 0.01 -0.01 0.04 -0.04 1.46 1.47 2krsA7 LYS 32 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.67 2krsA7 LYS 32 HD3 -0.01 -0.04 -0.14 -0.04 1.68 1.45 2krsA7 LYS 32 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2krsA7 LYS 32 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2krsA7 VAL 33 H 0.00 0.56 0.32 -0.55 8.24 8.58 2krsA7 VAL 33 HA 0.10 0.18 0.80 -0.75 4.13 4.45 2krsA7 VAL 33 HB 0.04 -0.05 -0.07 -0.04 2.12 2.01 2krsA7 VAL 33 HG13 -0.00 0.02 -0.39 -0.04 0.97 0.56 2krsA7 VAL 33 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.64 2krsA7 GLU 34 H 0.05 0.24 0.21 -0.55 8.60 8.55 2krsA7 GLU 34 HA 0.00 0.19 1.06 -0.75 4.29 4.79 2krsA7 GLU 34 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 2krsA7 GLU 34 HB3 0.01 -0.07 0.20 -0.04 1.99 2.10 2krsA7 GLU 34 HG2 0.00 0.05 -0.28 -0.04 2.34 2.07 2krsA7 GLU 34 HG3 0.00 0.23 0.10 -0.04 2.34 2.62 2krsA7 ILE 35 H -0.01 0.26 0.20 -0.55 8.25 8.15 2krsA7 ILE 35 HA 0.02 0.21 0.69 -0.75 4.18 4.34 2krsA7 ILE 35 HB -0.02 0.07 0.00 -0.04 1.89 1.89 2krsA7 ILE 35 HG12 -0.04 0.02 -0.23 -0.04 1.49 1.20 2krsA7 ILE 35 HG13 -0.05 -0.14 -0.15 -0.04 1.21 0.82 2krsA7 ILE 35 HG23 0.08 0.01 -0.28 -0.04 0.93 0.69 2krsA7 ILE 35 HD13 -0.25 -0.00 -0.17 -0.04 0.88 0.43 2krsA7 ILE 36 H 0.02 0.85 0.38 -0.55 8.25 8.95 2krsA7 ILE 36 HA 0.02 0.16 0.72 -0.75 4.18 4.32 2krsA7 ILE 36 HB -0.01 -0.10 0.16 -0.04 1.89 1.90 2krsA7 ILE 36 HG12 -0.01 0.01 -0.12 -0.04 1.49 1.33 2krsA7 ILE 36 HG13 -0.02 0.12 -0.04 -0.04 1.21 1.22 2krsA7 ILE 36 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 2krsA7 ILE 36 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2krsA7 LYS 37 H 0.05 0.19 0.28 -0.55 8.42 8.39 2krsA7 LYS 37 HA 0.09 0.18 0.65 -0.75 4.32 4.49 2krsA7 LYS 37 HB2 0.08 -0.04 -0.05 -0.04 1.87 1.82 2krsA7 LYS 37 HB3 0.08 0.01 -0.01 -0.04 1.79 1.83 2krsA7 LYS 37 HG2 0.05 0.07 0.09 -0.04 1.46 1.63 2krsA7 LYS 37 HG3 0.04 0.00 -0.54 -0.04 1.46 0.92 2krsA7 LYS 37 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 2krsA7 LYS 37 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2krsA7 LYS 37 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 2krsA7 LYS 37 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 2krsA7 GLU 38 H 0.11 0.21 0.13 -0.55 8.60 8.50 2krsA7 GLU 38 HA 0.10 0.29 1.03 -0.75 4.29 4.96 2krsA7 GLU 38 HB2 0.24 0.00 -0.08 -0.04 2.09 2.22 2krsA7 GLU 38 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 2krsA7 GLU 38 HG2 -0.13 -0.20 -0.42 -0.04 2.34 1.55 2krsA7 GLU 38 HG3 -0.64 0.15 -0.50 -0.04 2.34 1.30 2krsA7 VAL 39 H 0.13 0.78 0.24 -0.55 8.24 8.84 2krsA7 VAL 39 HA 0.04 0.13 0.93 -0.75 4.13 4.48 2krsA7 VAL 39 HB 0.06 0.03 0.06 -0.04 2.12 2.22 2krsA7 VAL 39 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2krsA7 VAL 39 HG23 0.09 0.02 -0.21 -0.04 0.95 0.80 2krsA7 ASP 40 H 0.03 0.22 0.14 -0.55 8.40 8.25 2krsA7 ASP 40 HA 0.05 0.06 0.34 -0.75 4.63 4.33 2krsA7 ASP 40 HB2 0.01 -0.00 -0.04 -0.04 2.71 2.63 2krsA7 ASP 40 HB3 0.11 0.14 0.07 -0.04 2.70 2.97 2krsA7 GLY 41 H 0.00 0.06 -0.62 -0.55 8.43 7.33 2krsA7 GLY 41 HA2 -0.16 0.01 0.21 -0.51 4.01 3.57 2krsA7 GLY 41 HA3 -0.07 0.13 0.60 -0.51 4.01 4.16 2krsA7 TRP 42 H 0.34 0.47 -0.53 -0.55 7.97 7.71 2krsA7 TRP 42 HA -0.10 0.05 0.56 -0.75 4.62 4.38 2krsA7 TRP 42 HB2 -0.04 0.17 0.13 -0.04 3.23 3.45 2krsA7 TRP 42 HB3 0.10 -0.04 -0.06 -0.04 3.23 3.19 2krsA7 TRP 42 HD1 -0.06 0.21 -0.06 -0.04 7.22 7.27 2krsA7 TRP 42 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.15 2krsA7 TRP 42 HE3 0.11 0.03 -0.43 -0.04 7.59 7.25 2krsA7 TRP 42 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.36 2krsA7 TRP 42 HZ3 0.07 0.06 -0.23 -0.04 7.13 6.99 2krsA7 TRP 42 HH2 0.05 -0.01 -0.11 -0.04 7.19 7.08 2krsA7 TYR 43 H 0.18 0.40 0.23 -0.55 8.29 8.54 2krsA7 TYR 43 HA 0.14 0.13 0.83 -0.75 4.56 4.90 2krsA7 TYR 43 HB2 0.05 -0.01 0.03 -0.04 3.06 3.09 2krsA7 TYR 43 HB3 0.04 0.02 -0.15 -0.04 2.98 2.85 2krsA7 TYR 43 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 2krsA7 TYR 43 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2krsA7 GLU 44 H 0.19 0.71 0.38 -0.55 8.60 9.33 2krsA7 GLU 44 HA -0.37 0.27 0.90 -0.75 4.29 4.33 2krsA7 GLU 44 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 2krsA7 GLU 44 HB3 -0.04 -0.38 0.35 -0.04 1.99 1.87 2krsA7 GLU 44 HG2 -0.28 -0.00 -0.09 -0.04 2.34 1.92 2krsA7 GLU 44 HG3 -1.13 0.20 0.06 -0.04 2.34 1.43 2krsA7 ILE 45 H -0.13 0.45 0.27 -0.55 8.25 8.29 2krsA7 ILE 45 HA -0.01 0.38 1.00 -0.75 4.18 4.80 2krsA7 ILE 45 HB 0.03 -0.03 -0.12 -0.04 1.89 1.72 2krsA7 ILE 45 HG12 0.03 0.03 -0.17 -0.04 1.49 1.34 2krsA7 ILE 45 HG13 0.02 -0.02 -0.32 -0.04 1.21 0.86 2krsA7 ILE 45 HG23 0.04 -0.02 -0.50 -0.04 0.93 0.41 2krsA7 ILE 45 HD13 0.02 -0.01 -0.26 -0.04 0.88 0.59 2krsA7 ARG 46 H 0.03 0.33 0.25 -0.55 8.46 8.52 2krsA7 ARG 46 HA 0.02 0.33 1.12 -0.75 4.34 5.05 2krsA7 ARG 46 HB2 -0.01 -0.00 -0.07 -0.04 1.90 1.77 2krsA7 ARG 46 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 2krsA7 ARG 46 HG2 -0.01 -0.15 -0.33 -0.04 1.67 1.14 2krsA7 ARG 46 HG3 -0.01 0.14 -0.37 -0.04 1.67 1.39 2krsA7 ARG 46 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.02 2krsA7 ARG 46 HD3 -0.02 0.03 -0.20 -0.04 3.22 2.99 2krsA7 PHE 47 H 0.11 0.80 0.26 -0.55 8.34 8.97 2krsA7 PHE 47 HA -0.01 0.09 0.80 -0.75 4.62 4.75 2krsA7 PHE 47 HB2 -0.01 0.03 -0.24 -0.04 3.15 2.89 2krsA7 PHE 47 HB3 -0.00 0.01 -0.07 -0.04 3.06 2.95 2krsA7 PHE 47 HD2 -0.00 0.06 -0.07 -0.04 7.28 7.22 2krsA7 PHE 47 HE2 -0.00 0.03 0.03 -0.04 7.38 7.40 2krsA7 PHE 47 HZ -0.00 0.00 0.03 -0.04 7.32 7.32 2krsA7 ASN 48 H -1.00 0.20 0.16 -0.55 8.53 7.35 2krsA7 ASN 48 HA -0.41 0.06 0.35 -0.75 4.76 4.00 2krsA7 ASN 48 HB2 -0.23 -0.02 -0.09 -0.04 2.88 2.50 2krsA7 ASN 48 HB3 -0.00 0.18 0.13 -0.04 2.79 3.06 2krsA7 ASN 48 HD21 -0.16 -0.02 0.07 -0.04 7.03 6.88 2krsA7 ASN 48 HD22 -0.05 0.01 0.05 -0.04 7.74 7.70 2krsA7 GLY 49 H -0.16 0.04 -0.31 -0.55 8.43 7.46 2krsA7 GLY 49 HA2 -0.06 -0.00 0.21 -0.51 4.01 3.65 2krsA7 GLY 49 HA3 -0.06 0.09 0.40 -0.51 4.01 3.93 2krsA7 LYS 50 H -0.03 0.34 -0.78 -0.55 8.42 7.39 2krsA7 LYS 50 HA 0.00 0.14 0.82 -0.75 4.32 4.53 2krsA7 LYS 50 HB2 0.06 0.14 0.04 -0.04 1.87 2.07 2krsA7 LYS 50 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 2krsA7 LYS 50 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 2krsA7 LYS 50 HG3 0.00 0.18 -0.17 -0.04 1.46 1.43 2krsA7 LYS 50 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 2krsA7 LYS 50 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 2krsA7 LYS 50 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 2krsA7 LYS 50 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 2krsA7 VAL 51 H -0.00 0.19 0.17 -0.55 8.24 8.05 2krsA7 VAL 51 HA -0.04 0.21 1.04 -0.75 4.13 4.60 2krsA7 VAL 51 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2krsA7 VAL 51 HG13 -0.12 0.02 -0.10 -0.04 0.97 0.72 2krsA7 VAL 51 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 2krsA7 GLY 52 H -0.12 0.56 0.32 -0.55 8.43 8.64 2krsA7 GLY 52 HA2 -0.04 0.31 0.72 -0.51 4.01 4.49 2krsA7 GLY 52 HA3 0.01 0.00 0.34 -0.51 4.01 3.84 2krsA7 TYR 53 H 0.19 0.91 0.28 -0.55 8.29 9.12 2krsA7 TYR 53 HA 0.15 0.25 0.91 -0.75 4.56 5.12 2krsA7 TYR 53 HB2 -0.01 0.08 -0.39 -0.04 3.06 2.69 2krsA7 TYR 53 HB3 0.31 -0.07 -0.15 -0.04 2.98 3.03 2krsA7 TYR 53 HD2 -0.02 0.06 -0.50 -0.04 7.15 6.64 2krsA7 TYR 53 HE2 -0.07 0.06 -0.05 -0.04 6.85 6.75 2krsA7 ALA 54 H 0.43 0.47 0.23 -0.55 8.40 8.98 2krsA7 ALA 54 HA 0.33 0.12 0.79 -0.75 4.34 4.82 2krsA7 ALA 54 HB3 0.12 0.01 -0.11 -0.04 1.41 1.39 2krsA7 SER 55 H -0.04 0.15 0.11 -0.55 8.46 8.15 2krsA7 SER 55 HA -1.35 0.10 0.45 -0.75 4.49 2.94 2krsA7 SER 55 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2krsA7 SER 55 HB3 -0.23 -0.13 0.09 -0.04 3.93 3.62 2krsA7 LYS 56 H -0.51 0.17 0.19 -0.55 8.42 7.72 2krsA7 LYS 56 HA 0.14 0.17 0.58 -0.75 4.32 4.46 2krsA7 LYS 56 HB2 0.08 0.04 0.12 -0.04 1.87 2.08 2krsA7 LYS 56 HB3 -0.24 0.30 0.17 -0.04 1.79 1.98 2krsA7 LYS 56 HG2 -0.31 -0.14 0.12 -0.04 1.46 1.09 2krsA7 LYS 56 HG3 -0.13 0.02 -0.17 -0.04 1.46 1.15 2krsA7 LYS 56 HD2 -0.08 0.02 0.01 -0.04 1.69 1.60 2krsA7 LYS 56 HD3 -0.20 0.05 0.05 -0.04 1.68 1.53 2krsA7 LYS 56 HE2 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2krsA7 LYS 56 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 2krsA7 SER 57 H -0.17 -0.03 -0.10 -0.55 8.46 7.61 2krsA7 SER 57 HA -0.16 0.15 0.44 -0.75 4.49 4.16 2krsA7 SER 57 HB2 -0.41 0.06 0.02 -0.04 3.95 3.58 2krsA7 SER 57 HB3 -0.18 0.01 0.09 -0.04 3.93 3.81 2krsA7 TYR 58 H 0.08 0.01 -0.33 -0.55 8.29 7.50 2krsA7 TYR 58 HA -0.04 0.21 0.68 -0.75 4.56 4.66 2krsA7 TYR 58 HB2 -0.05 -0.01 -0.03 -0.04 3.06 2.93 2krsA7 TYR 58 HB3 -0.03 0.01 0.05 -0.04 2.98 2.97 2krsA7 TYR 58 HD2 -0.06 -0.03 0.02 -0.04 7.15 7.04 2krsA7 TYR 58 HE2 -0.03 -0.02 -0.00 -0.04 6.85 6.76 2krsA7 ILE 59 H 0.03 0.11 -0.56 -0.55 8.25 7.27 2krsA7 ILE 59 HA 0.01 0.13 0.92 -0.75 4.18 4.48 2krsA7 ILE 59 HB 0.10 0.12 0.10 -0.04 1.89 2.17 2krsA7 ILE 59 HG12 0.08 -0.03 -0.20 -0.04 1.49 1.30 2krsA7 ILE 59 HG13 0.01 -0.01 -0.19 -0.04 1.21 0.98 2krsA7 ILE 59 HG23 -0.13 -0.02 -0.28 -0.04 0.93 0.46 2krsA7 ILE 59 HD13 0.07 0.04 -0.41 -0.04 0.88 0.53 2krsA7 THR 60 H -0.04 0.48 0.23 -0.55 8.28 8.40 2krsA7 THR 60 HA -0.06 0.17 0.90 -0.75 4.39 4.66 2krsA7 THR 60 HB -0.03 -0.01 0.08 -0.04 4.32 4.31 2krsA7 THR 60 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.00 2krsA7 ILE 61 H -0.10 0.19 0.09 -0.55 8.25 7.88 2krsA7 ILE 61 HA -0.14 0.01 0.61 -0.75 4.18 3.91 2krsA7 ILE 61 HB -0.09 -0.02 0.07 -0.04 1.89 1.81 2krsA7 ILE 61 HG12 -0.40 0.00 -0.09 -0.04 1.49 0.96 2krsA7 ILE 61 HG13 -0.38 -0.03 -0.09 -0.04 1.21 0.67 2krsA7 ILE 61 HG23 -0.08 0.05 -0.15 -0.04 0.93 0.71 2krsA7 ILE 61 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.63 2krsA7 VAL 62 H -0.07 0.18 0.22 -0.55 8.24 8.02 2krsA7 VAL 62 HA -0.03 -0.04 0.44 -0.75 4.13 3.74 2krsA7 VAL 62 HB -0.03 0.08 0.15 -0.04 2.12 2.27 2krsA7 VAL 62 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.89 2krsA7 VAL 62 HG23 -0.03 -0.00 0.09 -0.04 0.95 0.96 2krsA7 ASN 63 H -0.02 0.09 0.20 -0.55 8.53 8.25 2krsA7 ASN 63 HA -0.02 0.02 0.34 -0.75 4.76 4.36 2krsA7 ASN 63 HB2 -0.02 -0.07 -0.15 -0.04 2.88 2.60 2krsA7 ASN 63 HB3 -0.02 0.22 0.21 -0.04 2.79 3.16 2krsA7 ASN 63 HD21 -0.01 -0.04 0.06 -0.04 7.03 6.99 2krsA7 ASN 63 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 2krsA7 GLU 64 H -0.02 -0.21 0.03 -0.55 8.60 7.86 2krsA7 GLU 64 HA -0.01 0.15 0.65 -0.75 4.29 4.33 2krsA7 GLU 64 HB2 -0.03 0.17 -0.09 -0.04 2.09 2.10 2krsA7 GLU 64 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.87 2krsA7 GLU 64 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.33 2krsA7 GLU 64 HG3 -0.02 0.15 -0.75 -0.04 2.34 1.68 2krsA7 GLY 65 H -0.02 -0.13 0.18 -0.55 8.43 7.91 2krsA7 GLY 65 HA2 -0.02 0.09 0.52 -0.51 4.01 4.09 2krsA7 GLY 65 HA3 -0.02 0.00 0.34 -0.51 4.01 3.82 2krsA7 SER 66 H -0.03 0.11 0.20 -0.55 8.46 8.20 2krsA7 SER 66 HA -0.07 0.19 0.72 -0.75 4.49 4.57 2krsA7 SER 66 HB2 -0.00 -0.00 0.03 -0.04 3.95 3.93 2krsA7 SER 66 HB3 -0.02 0.02 0.16 -0.04 3.93 4.05 2krsA7 LEU 67 H -0.05 0.01 0.10 -0.55 8.37 7.88 2krsA7 LEU 67 HA 0.03 0.20 0.60 -0.75 4.35 4.42 2krsA7 LEU 67 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.61 2krsA7 LEU 67 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 2krsA7 LEU 67 HG 0.00 0.03 0.03 -0.04 1.64 1.66 2krsA7 LEU 67 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 2krsA7 LEU 67 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2krsA7 GLU 68 H -0.19 -0.03 -0.38 -0.55 8.60 7.46 2krsA7 GLU 68 HA -0.16 0.09 0.52 -0.75 4.29 3.99 2krsA7 GLU 68 HB2 -0.07 0.02 -0.01 -0.04 2.09 1.99 2krsA7 GLU 68 HB3 -0.13 0.02 -0.13 -0.04 1.99 1.71 2krsA7 GLU 68 HG2 0.16 0.04 -0.07 -0.04 2.34 2.44 2krsA7 GLU 68 HG3 0.01 0.05 -0.11 -0.04 2.34 2.25 2krsA7 HIS 69 H -0.13 0.23 0.07 -0.55 8.41 8.03 2krsA7 HIS 69 HA -0.08 0.10 0.78 -0.75 4.63 4.67 2krsA7 HIS 69 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 2krsA7 HIS 69 HB3 0.11 -0.01 -0.02 -0.04 3.20 3.24 2krsA7 HIS 69 HD2 -0.01 0.10 -0.14 -0.04 6.97 6.88 2krsA7 HIS 69 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2krsA7 HIS 70 H -0.21 0.14 0.02 -0.55 8.41 7.81 2krsA7 HIS 70 HA -0.01 -0.00 0.34 -0.75 4.63 4.20 2krsA7 HIS 70 HB2 0.02 0.11 -0.18 -0.04 3.26 3.17 2krsA7 HIS 70 HB3 0.03 0.03 -0.02 -0.04 3.20 3.18 2krsA7 HIS 70 HD2 0.02 0.02 -0.02 -0.04 6.97 6.95 2krsA7 HIS 70 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 2krsA7 HIS 71 H 0.05 0.10 -0.01 -0.55 8.41 8.00 2krsA7 HIS 71 HA 0.10 0.03 0.51 -0.75 4.63 4.52 2krsA7 HIS 71 HB2 0.02 0.05 0.12 -0.04 3.26 3.41 2krsA7 HIS 71 HB3 0.08 0.12 0.02 -0.04 3.20 3.37 2krsA7 HIS 71 HD2 0.04 0.01 -0.06 -0.04 6.97 6.92 2krsA7 HIS 71 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.59 2krsA7 HIS 72 H 0.23 0.21 0.24 -0.55 8.41 8.54 2krsA7 HIS 72 HA 0.07 0.07 0.37 -0.75 4.63 4.39 2krsA7 HIS 72 HB2 0.06 0.08 0.13 -0.04 3.26 3.49 2krsA7 HIS 72 HB3 0.09 -0.06 0.12 -0.04 3.20 3.30 2krsA7 HIS 72 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 2krsA7 HIS 72 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.70 2krsA7 HIS 73 H 0.31 0.01 -0.07 -0.55 8.41 8.12 2krsA7 HIS 73 HA 0.11 0.03 0.49 -0.75 4.63 4.50 2krsA7 HIS 73 HB2 0.14 -0.01 0.06 -0.04 3.26 3.41 2krsA7 HIS 73 HB3 0.13 -0.01 0.07 -0.04 3.20 3.35 2krsA7 HIS 73 HD2 0.07 0.01 -0.17 -0.04 6.97 6.84 2krsA7 HIS 73 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 2krsA7 HIS 74 H -0.35 0.09 0.09 -0.55 8.41 7.70 2krsA7 HIS 74 HA -0.25 0.03 0.19 -0.75 4.63 3.85 2krsA7 HIS 74 HB2 -0.61 -0.04 -0.08 -0.04 3.26 2.49 2krsA7 HIS 74 HB3 -0.26 0.13 -0.20 -0.04 3.20 2.84 2krsA7 HIS 74 HD2 -0.08 0.01 0.01 -0.04 6.97 6.87 2krsA7 HIS 74 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65