============================================================================= 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 -1.965 -9.788 9.299 -99.200 -91.000 TRP 42 1.040 5.094 -3.827 7.096 -99.200 -91.000 TRP6 42 1.020 4.553 -5.325 5.306 -99.200 -91.000 TYR 43 0.840 6.177 4.296 4.195 -99.200 -91.000 PHE 47 1.000 -7.260 1.314 -5.606 -99.200 -91.000 TYR 53 0.840 -1.576 -1.291 8.024 -99.200 -91.000 TYR 58 0.840 7.180 -4.691 -3.973 -99.200 -91.000 HIS 69 0.900 26.694 11.064 -3.118 -99.200 -91.000 HIS 70 0.900 22.582 14.837 -9.870 -99.200 -91.000 HIS 71 0.900 25.604 16.502 -3.004 -99.200 -91.000 HIS 72 0.900 31.069 11.505 -5.778 -99.200 -91.000 HIS 73 0.900 31.213 18.148 -7.939 -99.200 -91.000 HIS 74 0.900 34.456 12.569 -3.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA15 MET 1 HA -0.00 -0.08 0.22 -0.75 4.52 3.91 2krsA15 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2krsA15 MET 1 HB3 0.01 0.02 0.09 -0.04 2.03 2.12 2krsA15 MET 1 HG2 -0.01 -0.05 -0.29 -0.04 2.63 2.24 2krsA15 MET 1 HG3 -0.01 0.04 -0.03 -0.04 2.56 2.52 2krsA15 MET 1 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 2krsA15 GLN 2 H -0.01 0.15 0.10 -0.55 8.47 8.16 2krsA15 GLN 2 HA -0.00 0.15 1.04 -0.75 4.36 4.80 2krsA15 GLN 2 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.14 2krsA15 GLN 2 HB3 0.00 0.06 -0.00 -0.04 2.02 2.03 2krsA15 GLN 2 HG2 0.00 -0.01 -0.38 -0.04 2.40 1.97 2krsA15 GLN 2 HG3 0.00 -0.04 -0.08 -0.04 2.39 2.23 2krsA15 GLN 2 HE21 0.01 0.10 -0.15 -0.04 6.97 6.88 2krsA15 GLN 2 HE22 0.01 -0.12 -0.01 -0.04 7.69 7.53 2krsA15 GLY 3 H -0.01 0.40 0.30 -0.55 8.43 8.57 2krsA15 GLY 3 HA2 -0.07 0.08 0.71 -0.51 4.01 4.23 2krsA15 GLY 3 HA3 -0.06 -0.01 0.25 -0.51 4.01 3.69 2krsA15 VAL 4 H -0.06 0.48 0.27 -0.55 8.24 8.38 2krsA15 VAL 4 HA -0.02 0.21 0.90 -0.75 4.13 4.46 2krsA15 VAL 4 HB -0.03 0.02 0.05 -0.04 2.12 2.12 2krsA15 VAL 4 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.67 2krsA15 VAL 4 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.67 2krsA15 VAL 5 H -0.02 0.36 0.15 -0.55 8.24 8.18 2krsA15 VAL 5 HA -0.00 0.23 0.84 -0.75 4.13 4.44 2krsA15 VAL 5 HB -0.03 -0.12 0.17 -0.04 2.12 2.10 2krsA15 VAL 5 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.82 2krsA15 VAL 5 HG23 -0.03 0.06 -0.07 -0.04 0.95 0.88 2krsA15 LYS 6 H 0.02 0.44 0.11 -0.55 8.42 8.44 2krsA15 LYS 6 HA 0.00 0.04 0.95 -0.75 4.32 4.55 2krsA15 LYS 6 HB2 0.01 0.05 0.08 -0.04 1.87 1.98 2krsA15 LYS 6 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 2krsA15 LYS 6 HG2 -0.01 -0.04 -0.58 -0.04 1.46 0.79 2krsA15 LYS 6 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.31 2krsA15 LYS 6 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 2krsA15 LYS 6 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 2krsA15 LYS 6 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2krsA15 LYS 6 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.81 2krsA15 VAL 7 H -0.01 0.17 0.14 -0.55 8.24 8.00 2krsA15 VAL 7 HA 0.03 0.18 0.79 -0.75 4.13 4.38 2krsA15 VAL 7 HB -0.12 -0.08 0.03 -0.04 2.12 1.91 2krsA15 VAL 7 HG13 -0.07 -0.00 -0.26 -0.04 0.97 0.59 2krsA15 VAL 7 HG23 -0.06 -0.03 -0.18 -0.04 0.95 0.64 2krsA15 ASN 8 H -0.02 0.17 0.14 -0.55 8.53 8.27 2krsA15 ASN 8 HA -0.01 0.13 0.56 -0.75 4.76 4.69 2krsA15 ASN 8 HB2 0.00 0.01 0.09 -0.04 2.88 2.95 2krsA15 ASN 8 HB3 -0.01 0.00 0.04 -0.04 2.79 2.77 2krsA15 ASN 8 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 2krsA15 ASN 8 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.74 2krsA15 SER 9 H -0.06 0.07 -0.20 -0.55 8.46 7.72 2krsA15 SER 9 HA -0.03 0.14 0.49 -0.75 4.49 4.33 2krsA15 SER 9 HB2 -0.03 0.09 -0.23 -0.04 3.95 3.74 2krsA15 SER 9 HB3 -0.05 0.07 -0.05 -0.04 3.93 3.86 2krsA15 ALA 10 H -0.05 0.10 0.13 -0.55 8.40 8.04 2krsA15 ALA 10 HA -0.07 0.19 0.55 -0.75 4.34 4.26 2krsA15 ALA 10 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 2krsA15 LEU 11 H -0.10 0.52 0.19 -0.55 8.37 8.43 2krsA15 LEU 11 HA -0.15 0.12 0.90 -0.75 4.35 4.47 2krsA15 LEU 11 HB2 -0.24 0.03 -0.12 -0.04 1.64 1.26 2krsA15 LEU 11 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.42 2krsA15 LEU 11 HG -0.06 0.20 -0.30 -0.04 1.64 1.44 2krsA15 LEU 11 HD13 -0.29 -0.07 0.08 -0.04 0.93 0.61 2krsA15 LEU 11 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 2krsA15 ASN 12 H -0.06 0.13 0.14 -0.55 8.53 8.20 2krsA15 ASN 12 HA -0.01 0.13 0.69 -0.75 4.76 4.82 2krsA15 ASN 12 HB2 0.02 -0.03 0.11 -0.04 2.88 2.94 2krsA15 ASN 12 HB3 0.03 0.06 0.06 -0.04 2.79 2.90 2krsA15 ASN 12 HD21 -0.00 0.01 -0.00 -0.04 7.03 7.00 2krsA15 ASN 12 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 2krsA15 MET 13 H 0.03 0.50 0.35 -0.55 8.47 8.79 2krsA15 MET 13 HA 0.09 0.18 0.86 -0.75 4.52 4.90 2krsA15 MET 13 HB2 0.01 -0.01 -0.15 -0.04 2.15 1.95 2krsA15 MET 13 HB3 0.05 -0.08 -0.06 -0.04 2.03 1.89 2krsA15 MET 13 HG2 0.11 0.15 0.10 -0.04 2.63 2.95 2krsA15 MET 13 HG3 0.06 -0.03 -0.17 -0.04 2.56 2.39 2krsA15 MET 13 HE3 0.10 -0.00 -0.29 -0.04 2.10 1.87 2krsA15 ARG 14 H 0.16 0.50 0.31 -0.55 8.46 8.88 2krsA15 ARG 14 HA 0.11 0.29 0.99 -0.75 4.34 4.97 2krsA15 ARG 14 HB2 0.05 0.19 0.07 -0.04 1.90 2.16 2krsA15 ARG 14 HB3 0.04 -0.03 0.11 -0.04 1.80 1.89 2krsA15 ARG 14 HG2 0.11 0.07 -0.48 -0.04 1.67 1.33 2krsA15 ARG 14 HG3 0.20 0.00 -0.11 -0.04 1.67 1.72 2krsA15 ARG 14 HD2 0.17 -0.06 -0.10 -0.04 3.22 3.20 2krsA15 ARG 14 HD3 0.03 0.01 -0.25 -0.04 3.22 2.98 2krsA15 SER 15 H 0.15 0.29 0.16 -0.55 8.46 8.50 2krsA15 SER 15 HA 0.19 0.13 0.63 -0.75 4.49 4.69 2krsA15 SER 15 HB2 0.13 0.03 0.17 -0.04 3.95 4.23 2krsA15 SER 15 HB3 0.11 0.02 0.11 -0.04 3.93 4.13 2krsA15 GLY 16 H -0.05 0.09 -0.26 -0.55 8.43 7.66 2krsA15 GLY 16 HA2 -0.95 0.20 0.47 -0.51 4.01 3.21 2krsA15 GLY 16 HA3 -0.62 0.02 0.29 -0.51 4.01 3.18 2krsA15 PRO 17 HA -2.27 0.14 0.39 -0.51 4.44 2.18 2krsA15 PRO 17 HB2 -1.25 0.03 0.05 -0.04 2.28 1.07 2krsA15 PRO 17 HB3 -1.26 0.11 0.02 -0.04 2.02 0.85 2krsA15 PRO 17 HG2 -0.59 0.03 -0.04 -0.04 2.03 1.39 2krsA15 PRO 17 HG3 -0.57 0.06 -0.01 -0.04 2.03 1.47 2krsA15 PRO 17 HD2 -0.89 0.09 0.10 -0.04 3.68 2.94 2krsA15 PRO 17 HD3 -0.93 0.18 0.16 -0.04 3.65 3.02 2krsA15 GLY 18 H -1.37 0.05 -0.62 -0.55 8.43 5.94 2krsA15 GLY 18 HA2 -0.48 0.16 0.74 -0.51 4.01 3.92 2krsA15 GLY 18 HA3 -0.77 0.03 0.21 -0.51 4.01 2.97 2krsA15 SER 19 H -0.09 0.25 0.14 -0.55 8.46 8.21 2krsA15 SER 19 HA 0.07 0.15 0.41 -0.75 4.49 4.36 2krsA15 SER 19 HB2 0.12 0.03 0.11 -0.04 3.95 4.17 2krsA15 SER 19 HB3 0.19 0.04 0.10 -0.04 3.93 4.22 2krsA15 ASN 20 H 0.06 -0.00 -0.52 -0.55 8.53 7.52 2krsA15 ASN 20 HA 0.07 0.21 0.73 -0.75 4.76 5.02 2krsA15 ASN 20 HB2 0.05 0.05 0.14 -0.04 2.88 3.08 2krsA15 ASN 20 HB3 0.05 0.01 -0.01 -0.04 2.79 2.80 2krsA15 ASN 20 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 2krsA15 ASN 20 HD22 0.07 0.03 -0.04 -0.04 7.74 7.76 2krsA15 TYR 21 H 0.19 0.37 -0.45 -0.55 8.29 7.86 2krsA15 TYR 21 HA -0.05 0.13 0.57 -0.75 4.56 4.45 2krsA15 TYR 21 HB2 -0.09 0.26 0.12 -0.04 3.06 3.31 2krsA15 TYR 21 HB3 -0.06 -0.07 0.12 -0.04 2.98 2.93 2krsA15 TYR 21 HD2 -0.11 -0.10 -0.25 -0.04 7.15 6.65 2krsA15 TYR 21 HE2 -0.15 0.04 -0.07 -0.04 6.85 6.63 2krsA15 GLY 22 H 0.09 -0.01 -0.45 -0.55 8.43 7.52 2krsA15 GLY 22 HA2 0.04 0.01 0.26 -0.51 4.01 3.81 2krsA15 GLY 22 HA3 0.03 0.16 0.44 -0.51 4.01 4.13 2krsA15 VAL 23 H 0.04 0.13 0.13 -0.55 8.24 7.99 2krsA15 VAL 23 HA 0.06 0.42 0.97 -0.75 4.13 4.83 2krsA15 VAL 23 HB 0.04 -0.03 0.05 -0.04 2.12 2.14 2krsA15 VAL 23 HG13 0.03 -0.01 0.09 -0.04 0.97 1.04 2krsA15 VAL 23 HG23 0.03 -0.02 0.06 -0.04 0.95 0.98 2krsA15 ILE 24 H 0.06 0.44 0.22 -0.55 8.25 8.43 2krsA15 ILE 24 HA 0.04 0.17 0.78 -0.75 4.18 4.43 2krsA15 ILE 24 HB 0.06 0.01 0.08 -0.04 1.89 2.00 2krsA15 ILE 24 HG12 0.09 0.01 -0.14 -0.04 1.49 1.40 2krsA15 ILE 24 HG13 0.08 0.01 -0.31 -0.04 1.21 0.95 2krsA15 ILE 24 HG23 0.05 0.02 -0.12 -0.04 0.93 0.84 2krsA15 ILE 24 HD13 0.10 0.01 -0.19 -0.04 0.88 0.75 2krsA15 GLY 25 H 0.05 0.16 0.07 -0.55 8.43 8.17 2krsA15 GLY 25 HA2 0.05 0.10 0.38 -0.51 4.01 4.04 2krsA15 GLY 25 HA3 0.07 0.10 0.25 -0.51 4.01 3.92 2krsA15 THR 26 H 0.03 0.23 0.12 -0.55 8.28 8.11 2krsA15 THR 26 HA -0.03 0.15 0.94 -0.75 4.39 4.70 2krsA15 THR 26 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 2krsA15 THR 26 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.99 2krsA15 LEU 27 H -0.10 0.81 0.29 -0.55 8.37 8.82 2krsA15 LEU 27 HA -0.38 0.14 0.77 -0.75 4.35 4.13 2krsA15 LEU 27 HB2 -0.13 -0.00 0.03 -0.04 1.64 1.50 2krsA15 LEU 27 HB3 -0.22 0.02 0.03 -0.04 1.64 1.44 2krsA15 LEU 27 HG -0.12 -0.01 -0.22 -0.04 1.64 1.25 2krsA15 LEU 27 HD13 -0.06 -0.00 -0.19 -0.04 0.93 0.64 2krsA15 LEU 27 HD23 -0.47 0.01 -0.24 -0.04 0.89 0.15 2krsA15 ARG 28 H -0.20 0.21 0.15 -0.55 8.46 8.07 2krsA15 ARG 28 HA -0.07 0.10 0.79 -0.75 4.34 4.40 2krsA15 ARG 28 HB2 -0.04 0.02 -0.00 -0.04 1.90 1.84 2krsA15 ARG 28 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 2krsA15 ARG 28 HG2 -0.03 -0.00 -0.10 -0.04 1.67 1.49 2krsA15 ARG 28 HG3 -0.06 -0.03 -0.46 -0.04 1.67 1.09 2krsA15 ARG 28 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 2krsA15 ARG 28 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.13 2krsA15 ASN 29 H -0.04 0.09 -0.00 -0.55 8.53 8.03 2krsA15 ASN 29 HA -0.03 -0.00 0.37 -0.75 4.76 4.34 2krsA15 ASN 29 HB2 -0.02 0.01 0.11 -0.04 2.88 2.95 2krsA15 ASN 29 HB3 -0.03 0.11 0.05 -0.04 2.79 2.88 2krsA15 ASN 29 HD21 -0.01 0.08 -0.03 -0.04 7.03 7.03 2krsA15 ASN 29 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2krsA15 ASN 30 H -0.01 0.32 0.31 -0.55 8.53 8.61 2krsA15 ASN 30 HA -0.01 0.04 0.35 -0.75 4.76 4.39 2krsA15 ASN 30 HB2 -0.00 -0.05 -0.09 -0.04 2.88 2.69 2krsA15 ASN 30 HB3 0.00 0.18 0.08 -0.04 2.79 3.00 2krsA15 ASN 30 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 2krsA15 ASN 30 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 2krsA15 ASP 31 H -0.02 0.14 -0.08 -0.55 8.40 7.89 2krsA15 ASP 31 HA 0.03 0.09 0.69 -0.75 4.63 4.68 2krsA15 ASP 31 HB2 -0.08 0.07 0.07 -0.04 2.71 2.73 2krsA15 ASP 31 HB3 -0.08 -0.07 0.17 -0.04 2.70 2.68 2krsA15 LYS 32 H 0.05 0.18 0.21 -0.55 8.42 8.30 2krsA15 LYS 32 HA 0.02 0.19 0.71 -0.75 4.32 4.49 2krsA15 LYS 32 HB2 0.04 -0.04 0.19 -0.04 1.87 2.02 2krsA15 LYS 32 HB3 0.02 0.02 0.01 -0.04 1.79 1.81 2krsA15 LYS 32 HG2 0.01 0.02 -0.05 -0.04 1.46 1.40 2krsA15 LYS 32 HG3 0.02 0.07 -0.01 -0.04 1.46 1.50 2krsA15 LYS 32 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2krsA15 LYS 32 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2krsA15 LYS 32 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2krsA15 LYS 32 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 2krsA15 VAL 33 H 0.02 0.62 0.35 -0.55 8.24 8.69 2krsA15 VAL 33 HA 0.08 0.17 0.89 -0.75 4.13 4.52 2krsA15 VAL 33 HB 0.08 -0.12 0.13 -0.04 2.12 2.16 2krsA15 VAL 33 HG13 0.14 0.01 -0.34 -0.04 0.97 0.73 2krsA15 VAL 33 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 2krsA15 GLU 34 H 0.04 0.18 0.28 -0.55 8.60 8.56 2krsA15 GLU 34 HA 0.01 0.20 0.93 -0.75 4.29 4.68 2krsA15 GLU 34 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 2krsA15 GLU 34 HB3 0.02 -0.08 0.11 -0.04 1.99 1.99 2krsA15 GLU 34 HG2 0.01 0.03 -0.28 -0.04 2.34 2.06 2krsA15 GLU 34 HG3 0.01 0.21 0.14 -0.04 2.34 2.66 2krsA15 ILE 35 H 0.01 0.34 0.20 -0.55 8.25 8.25 2krsA15 ILE 35 HA 0.03 0.37 0.92 -0.75 4.18 4.74 2krsA15 ILE 35 HB 0.02 0.03 0.04 -0.04 1.89 1.94 2krsA15 ILE 35 HG12 0.02 0.13 -0.14 -0.04 1.49 1.46 2krsA15 ILE 35 HG13 -0.01 -0.11 -0.18 -0.04 1.21 0.88 2krsA15 ILE 35 HG23 0.12 0.01 -0.20 -0.04 0.93 0.82 2krsA15 ILE 35 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.59 2krsA15 ILE 36 H 0.01 0.21 0.09 -0.55 8.25 8.01 2krsA15 ILE 36 HA 0.02 0.17 0.69 -0.75 4.18 4.31 2krsA15 ILE 36 HB -0.02 -0.03 0.10 -0.04 1.89 1.90 2krsA15 ILE 36 HG12 0.01 0.03 -0.10 -0.04 1.49 1.39 2krsA15 ILE 36 HG13 0.00 -0.01 -0.23 -0.04 1.21 0.92 2krsA15 ILE 36 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 2krsA15 ILE 36 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.74 2krsA15 LYS 37 H 0.02 0.14 0.20 -0.55 8.42 8.22 2krsA15 LYS 37 HA 0.06 0.09 0.42 -0.75 4.32 4.14 2krsA15 LYS 37 HB2 0.03 0.21 -0.20 -0.04 1.87 1.88 2krsA15 LYS 37 HB3 0.04 -0.04 -0.13 -0.04 1.79 1.62 2krsA15 LYS 37 HG2 0.04 0.13 0.00 -0.04 1.46 1.60 2krsA15 LYS 37 HG3 0.04 -0.01 0.16 -0.04 1.46 1.61 2krsA15 LYS 37 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2krsA15 LYS 37 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 2krsA15 LYS 37 HE2 0.05 -0.02 -0.09 -0.04 2.99 2.89 2krsA15 LYS 37 HE3 0.06 0.01 -0.12 -0.04 2.99 2.90 2krsA15 GLU 38 H 0.04 0.20 0.15 -0.55 8.60 8.43 2krsA15 GLU 38 HA 0.01 0.35 0.94 -0.75 4.29 4.85 2krsA15 GLU 38 HB2 -0.40 -0.11 -0.23 -0.04 2.09 1.31 2krsA15 GLU 38 HB3 -0.38 0.01 -0.13 -0.04 1.99 1.46 2krsA15 GLU 38 HG2 -0.05 -0.01 0.05 -0.04 2.34 2.29 2krsA15 GLU 38 HG3 -0.15 0.03 -0.06 -0.04 2.34 2.12 2krsA15 VAL 39 H 0.17 0.68 0.22 -0.55 8.24 8.76 2krsA15 VAL 39 HA 0.06 0.15 0.92 -0.75 4.13 4.50 2krsA15 VAL 39 HB 0.17 0.04 0.09 -0.04 2.12 2.37 2krsA15 VAL 39 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 2krsA15 VAL 39 HG23 0.19 0.03 -0.26 -0.04 0.95 0.86 2krsA15 ASP 40 H 0.05 0.22 0.12 -0.55 8.40 8.24 2krsA15 ASP 40 HA 0.06 0.06 0.32 -0.75 4.63 4.31 2krsA15 ASP 40 HB2 0.08 0.13 -0.24 -0.04 2.71 2.64 2krsA15 ASP 40 HB3 0.13 0.03 0.21 -0.04 2.70 3.03 2krsA15 GLY 41 H 0.01 -0.01 -0.54 -0.55 8.43 7.34 2krsA15 GLY 41 HA2 -0.20 0.00 0.18 -0.51 4.01 3.48 2krsA15 GLY 41 HA3 -0.11 0.15 0.60 -0.51 4.01 4.14 2krsA15 TRP 42 H 0.15 0.09 -0.27 -0.55 7.97 7.39 2krsA15 TRP 42 HA -0.01 0.21 0.93 -0.75 4.62 4.99 2krsA15 TRP 42 HB2 0.08 0.11 0.16 -0.04 3.23 3.54 2krsA15 TRP 42 HB3 0.19 -0.03 -0.08 -0.04 3.23 3.26 2krsA15 TRP 42 HD1 -0.06 0.11 -0.44 -0.04 7.22 6.78 2krsA15 TRP 42 HE1 -0.06 0.01 0.01 -0.04 10.20 10.12 2krsA15 TRP 42 HE3 0.08 -0.01 -0.45 -0.04 7.59 7.17 2krsA15 TRP 42 HZ2 -0.04 -0.04 0.02 -0.04 7.44 7.34 2krsA15 TRP 42 HZ3 0.04 -0.02 -0.20 -0.04 7.13 6.91 2krsA15 TRP 42 HH2 -0.00 -0.06 -0.12 -0.04 7.19 6.97 2krsA15 TYR 43 H 0.09 0.26 0.05 -0.55 8.29 8.14 2krsA15 TYR 43 HA 0.06 -0.03 0.46 -0.75 4.56 4.30 2krsA15 TYR 43 HB2 0.01 0.03 -0.04 -0.04 3.06 3.03 2krsA15 TYR 43 HB3 0.01 0.08 -0.15 -0.04 2.98 2.88 2krsA15 TYR 43 HD2 -0.03 0.02 -0.10 -0.04 7.15 7.00 2krsA15 TYR 43 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.75 2krsA15 GLU 44 H 0.07 0.24 0.25 -0.55 8.60 8.61 2krsA15 GLU 44 HA -0.27 0.30 0.88 -0.75 4.29 4.44 2krsA15 GLU 44 HB2 -0.09 -0.31 0.34 -0.04 2.09 1.99 2krsA15 GLU 44 HB3 -0.25 0.02 0.12 -0.04 1.99 1.85 2krsA15 GLU 44 HG2 -1.57 0.08 -0.00 -0.04 2.34 0.81 2krsA15 GLU 44 HG3 -0.27 0.05 0.15 -0.04 2.34 2.23 2krsA15 ILE 45 H -0.08 0.43 0.24 -0.55 8.25 8.30 2krsA15 ILE 45 HA 0.02 0.37 0.87 -0.75 4.18 4.69 2krsA15 ILE 45 HB 0.05 -0.00 -0.11 -0.04 1.89 1.78 2krsA15 ILE 45 HG12 0.04 0.02 -0.23 -0.04 1.49 1.28 2krsA15 ILE 45 HG13 0.05 -0.03 -0.29 -0.04 1.21 0.90 2krsA15 ILE 45 HG23 0.04 0.02 -0.46 -0.04 0.93 0.49 2krsA15 ILE 45 HD13 0.02 0.00 -0.25 -0.04 0.88 0.61 2krsA15 ARG 46 H 0.05 0.25 0.24 -0.55 8.46 8.45 2krsA15 ARG 46 HA 0.06 0.34 1.00 -0.75 4.34 4.99 2krsA15 ARG 46 HB2 0.02 0.04 -0.01 -0.04 1.90 1.91 2krsA15 ARG 46 HB3 0.04 -0.14 0.23 -0.04 1.80 1.89 2krsA15 ARG 46 HG2 0.02 -0.10 -0.26 -0.04 1.67 1.29 2krsA15 ARG 46 HG3 0.02 0.06 -0.15 -0.04 1.67 1.56 2krsA15 ARG 46 HD2 0.00 0.02 -0.10 -0.04 3.22 3.11 2krsA15 ARG 46 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2krsA15 PHE 47 H 0.13 0.95 0.31 -0.55 8.34 9.17 2krsA15 PHE 47 HA 0.01 0.08 0.75 -0.75 4.62 4.71 2krsA15 PHE 47 HB2 0.01 0.05 -0.32 -0.04 3.15 2.85 2krsA15 PHE 47 HB3 0.02 0.02 -0.09 -0.04 3.06 2.97 2krsA15 PHE 47 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 2krsA15 PHE 47 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 2krsA15 PHE 47 HZ 0.01 0.00 0.02 -0.04 7.32 7.30 2krsA15 ASN 48 H -0.79 0.20 0.15 -0.55 8.53 7.55 2krsA15 ASN 48 HA -0.35 0.05 0.34 -0.75 4.76 4.04 2krsA15 ASN 48 HB2 -0.37 -0.03 -0.09 -0.04 2.88 2.36 2krsA15 ASN 48 HB3 -0.01 0.21 0.07 -0.04 2.79 3.03 2krsA15 ASN 48 HD21 0.06 0.00 0.03 -0.04 7.03 7.08 2krsA15 ASN 48 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.74 2krsA15 GLY 49 H -0.12 0.02 -0.27 -0.55 8.43 7.52 2krsA15 GLY 49 HA2 -0.03 -0.01 0.21 -0.51 4.01 3.67 2krsA15 GLY 49 HA3 -0.04 0.09 0.39 -0.51 4.01 3.94 2krsA15 LYS 50 H 0.01 0.19 -0.52 -0.55 8.42 7.54 2krsA15 LYS 50 HA 0.03 0.14 0.86 -0.75 4.32 4.59 2krsA15 LYS 50 HB2 0.09 0.17 0.02 -0.04 1.87 2.11 2krsA15 LYS 50 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.76 2krsA15 LYS 50 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 2krsA15 LYS 50 HG3 0.02 0.14 -0.47 -0.04 1.46 1.11 2krsA15 LYS 50 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.65 2krsA15 LYS 50 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 2krsA15 LYS 50 HE2 0.07 -0.02 -0.07 -0.04 2.99 2.93 2krsA15 LYS 50 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 2krsA15 VAL 51 H 0.04 0.20 0.16 -0.55 8.24 8.10 2krsA15 VAL 51 HA 0.03 0.35 1.08 -0.75 4.13 4.84 2krsA15 VAL 51 HB 0.03 -0.02 0.13 -0.04 2.12 2.22 2krsA15 VAL 51 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.79 2krsA15 VAL 51 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.75 2krsA15 GLY 52 H -0.01 0.47 0.30 -0.55 8.43 8.64 2krsA15 GLY 52 HA2 0.17 0.17 0.74 -0.51 4.01 4.58 2krsA15 GLY 52 HA3 0.11 0.03 0.31 -0.51 4.01 3.95 2krsA15 TYR 53 H 0.29 0.84 0.31 -0.55 8.29 9.18 2krsA15 TYR 53 HA 0.16 0.23 0.81 -0.75 4.56 5.01 2krsA15 TYR 53 HB2 -0.01 0.09 -0.28 -0.04 3.06 2.82 2krsA15 TYR 53 HB3 0.23 -0.03 -0.28 -0.04 2.98 2.85 2krsA15 TYR 53 HD2 0.08 0.01 -0.39 -0.04 7.15 6.81 2krsA15 TYR 53 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 2krsA15 ALA 54 H 0.40 0.45 0.09 -0.55 8.40 8.80 2krsA15 ALA 54 HA 0.37 0.09 0.72 -0.75 4.34 4.76 2krsA15 ALA 54 HB3 0.15 0.02 -0.13 -0.04 1.41 1.41 2krsA15 SER 55 H 0.14 0.15 0.12 -0.55 8.46 8.32 2krsA15 SER 55 HA -1.13 0.15 0.53 -0.75 4.49 3.28 2krsA15 SER 55 HB2 -0.34 0.09 0.14 -0.04 3.95 3.79 2krsA15 SER 55 HB3 -0.04 -0.01 0.14 -0.04 3.93 3.97 2krsA15 LYS 56 H -0.52 0.29 0.30 -0.55 8.42 7.94 2krsA15 LYS 56 HA 0.10 0.10 0.46 -0.75 4.32 4.22 2krsA15 LYS 56 HB2 0.09 0.04 0.13 -0.04 1.87 2.09 2krsA15 LYS 56 HB3 -0.09 0.11 0.18 -0.04 1.79 1.95 2krsA15 LYS 56 HG2 -0.34 -0.08 0.20 -0.04 1.46 1.20 2krsA15 LYS 56 HG3 -0.17 0.03 -0.16 -0.04 1.46 1.12 2krsA15 LYS 56 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.60 2krsA15 LYS 56 HD3 -0.19 0.07 0.12 -0.04 1.68 1.64 2krsA15 LYS 56 HE2 -0.12 -0.00 0.00 -0.04 2.99 2.83 2krsA15 LYS 56 HE3 -0.10 -0.01 0.03 -0.04 2.99 2.87 2krsA15 SER 57 H -0.36 -0.03 -0.33 -0.55 8.46 7.20 2krsA15 SER 57 HA -0.27 0.13 0.42 -0.75 4.49 4.01 2krsA15 SER 57 HB2 -1.03 -0.04 0.01 -0.04 3.95 2.84 2krsA15 SER 57 HB3 -0.58 0.05 0.04 -0.04 3.93 3.40 2krsA15 TYR 58 H -0.28 0.17 -0.32 -0.55 8.29 7.31 2krsA15 TYR 58 HA -0.04 0.26 0.74 -0.75 4.56 4.77 2krsA15 TYR 58 HB2 -0.03 0.02 -0.01 -0.04 3.06 3.00 2krsA15 TYR 58 HB3 -0.03 -0.03 0.06 -0.04 2.98 2.94 2krsA15 TYR 58 HD2 -0.03 0.07 -0.00 -0.04 7.15 7.14 2krsA15 TYR 58 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 2krsA15 ILE 59 H -0.05 0.28 -0.51 -0.55 8.25 7.42 2krsA15 ILE 59 HA -0.03 0.12 0.87 -0.75 4.18 4.39 2krsA15 ILE 59 HB -0.03 -0.03 0.03 -0.04 1.89 1.82 2krsA15 ILE 59 HG12 0.06 0.07 -0.39 -0.04 1.49 1.19 2krsA15 ILE 59 HG13 0.09 -0.02 -0.27 -0.04 1.21 0.97 2krsA15 ILE 59 HG23 -0.25 -0.02 -0.26 -0.04 0.93 0.36 2krsA15 ILE 59 HD13 0.02 0.04 -0.24 -0.04 0.88 0.66 2krsA15 THR 60 H -0.08 0.52 0.23 -0.55 8.28 8.40 2krsA15 THR 60 HA -0.10 0.15 0.89 -0.75 4.39 4.57 2krsA15 THR 60 HB -0.05 0.03 -0.04 -0.04 4.32 4.22 2krsA15 THR 60 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.96 2krsA15 ILE 61 H -0.12 0.18 0.11 -0.55 8.25 7.87 2krsA15 ILE 61 HA -0.15 0.02 0.62 -0.75 4.18 3.92 2krsA15 ILE 61 HB -0.08 0.01 0.08 -0.04 1.89 1.86 2krsA15 ILE 61 HG12 -0.31 -0.01 -0.08 -0.04 1.49 1.04 2krsA15 ILE 61 HG13 -0.36 -0.03 -0.09 -0.04 1.21 0.68 2krsA15 ILE 61 HG23 -0.05 0.05 -0.19 -0.04 0.93 0.70 2krsA15 ILE 61 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 2krsA15 VAL 62 H -0.06 0.15 0.18 -0.55 8.24 7.96 2krsA15 VAL 62 HA -0.03 0.03 0.60 -0.75 4.13 3.98 2krsA15 VAL 62 HB -0.03 0.05 0.20 -0.04 2.12 2.30 2krsA15 VAL 62 HG13 -0.01 -0.04 -0.06 -0.04 0.97 0.81 2krsA15 VAL 62 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.91 2krsA15 ASN 63 H -0.02 0.10 0.11 -0.55 8.53 8.17 2krsA15 ASN 63 HA -0.01 -0.06 0.31 -0.75 4.76 4.24 2krsA15 ASN 63 HB2 -0.01 0.24 -0.27 -0.04 2.88 2.80 2krsA15 ASN 63 HB3 -0.01 -0.18 0.19 -0.04 2.79 2.76 2krsA15 ASN 63 HD21 -0.01 0.05 -0.04 -0.04 7.03 6.99 2krsA15 ASN 63 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 2krsA15 GLU 64 H -0.00 0.10 0.15 -0.55 8.60 8.30 2krsA15 GLU 64 HA 0.00 -0.01 0.34 -0.75 4.29 3.86 2krsA15 GLU 64 HB2 -0.00 0.30 -0.18 -0.04 2.09 2.17 2krsA15 GLU 64 HB3 0.01 -0.03 0.19 -0.04 1.99 2.12 2krsA15 GLU 64 HG2 -0.00 -0.06 -0.09 -0.04 2.34 2.15 2krsA15 GLU 64 HG3 0.00 0.05 -0.04 -0.04 2.34 2.31 2krsA15 GLY 65 H 0.00 -0.17 -0.50 -0.55 8.43 7.22 2krsA15 GLY 65 HA2 0.01 -0.03 0.27 -0.51 4.01 3.76 2krsA15 GLY 65 HA3 0.01 0.22 0.47 -0.51 4.01 4.20 2krsA15 SER 66 H 0.01 0.03 0.09 -0.55 8.46 8.03 2krsA15 SER 66 HA 0.00 0.23 0.56 -0.75 4.49 4.53 2krsA15 SER 66 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 2krsA15 SER 66 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2krsA15 LEU 67 H 0.03 -0.03 -0.29 -0.55 8.37 7.53 2krsA15 LEU 67 HA 0.06 0.04 0.56 -0.75 4.35 4.26 2krsA15 LEU 67 HB2 0.05 0.04 0.08 -0.04 1.64 1.76 2krsA15 LEU 67 HB3 0.10 -0.04 -0.00 -0.04 1.64 1.65 2krsA15 LEU 67 HG 0.06 0.01 0.02 -0.04 1.64 1.68 2krsA15 LEU 67 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2krsA15 LEU 67 HD23 0.04 0.02 -0.00 -0.04 0.89 0.91 2krsA15 GLU 68 H 0.11 0.04 0.12 -0.55 8.60 8.32 2krsA15 GLU 68 HA 0.08 0.23 0.69 -0.75 4.29 4.53 2krsA15 GLU 68 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 2krsA15 GLU 68 HB3 0.06 0.03 0.14 -0.04 1.99 2.18 2krsA15 GLU 68 HG2 0.03 0.07 -0.07 -0.04 2.34 2.33 2krsA15 GLU 68 HG3 0.04 0.02 -0.77 -0.04 2.34 1.58 2krsA15 HIS 69 H 0.17 0.12 -0.05 -0.55 8.41 8.11 2krsA15 HIS 69 HA -0.05 0.02 0.30 -0.75 4.63 4.14 2krsA15 HIS 69 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.15 2krsA15 HIS 69 HB3 -0.05 0.14 -0.16 -0.04 3.20 3.08 2krsA15 HIS 69 HD2 -0.17 -0.06 0.05 -0.04 6.97 6.75 2krsA15 HIS 69 HE1 -0.16 -0.05 0.00 -0.04 7.75 7.50 2krsA15 HIS 70 H 0.16 -0.18 -0.53 -0.55 8.41 7.32 2krsA15 HIS 70 HA -0.08 0.15 0.35 -0.75 4.63 4.30 2krsA15 HIS 70 HB2 0.01 0.01 0.05 -0.04 3.26 3.30 2krsA15 HIS 70 HB3 0.05 -0.10 0.05 -0.04 3.20 3.16 2krsA15 HIS 70 HD2 -0.01 0.03 0.02 -0.04 6.97 6.96 2krsA15 HIS 70 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2krsA15 HIS 71 H 0.23 -0.07 -0.19 -0.55 8.41 7.84 2krsA15 HIS 71 HA -0.04 0.06 0.49 -0.75 4.63 4.39 2krsA15 HIS 71 HB2 0.08 0.04 -0.02 -0.04 3.26 3.32 2krsA15 HIS 71 HB3 0.07 -0.04 0.06 -0.04 3.20 3.25 2krsA15 HIS 71 HD2 0.07 0.02 -0.13 -0.04 6.97 6.88 2krsA15 HIS 71 HE1 0.11 -0.04 0.02 -0.04 7.75 7.80 2krsA15 HIS 72 H -0.37 0.22 0.22 -0.55 8.41 7.93 2krsA15 HIS 72 HA -0.23 0.09 0.68 -0.75 4.63 4.41 2krsA15 HIS 72 HB2 -0.45 0.20 -0.25 -0.04 3.26 2.72 2krsA15 HIS 72 HB3 -0.27 -0.02 0.03 -0.04 3.20 2.89 2krsA15 HIS 72 HD2 0.01 -0.05 -0.18 -0.04 6.97 6.71 2krsA15 HIS 72 HE1 -0.23 -0.00 -0.03 -0.04 7.75 7.44 2krsA15 HIS 73 H -0.57 0.25 0.08 -0.55 8.41 7.62 2krsA15 HIS 73 HA -0.14 0.08 0.72 -0.75 4.63 4.54 2krsA15 HIS 73 HB2 -0.23 -0.01 0.03 -0.04 3.26 3.01 2krsA15 HIS 73 HB3 -0.16 0.03 -0.00 -0.04 3.20 3.03 2krsA15 HIS 73 HD2 0.00 -0.03 -0.25 -0.04 6.97 6.65 2krsA15 HIS 73 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2krsA15 HIS 74 H 0.01 0.14 0.03 -0.55 8.41 8.04 2krsA15 HIS 74 HA -0.03 0.16 0.38 -0.75 4.63 4.39 2krsA15 HIS 74 HB2 0.01 -0.01 -0.09 -0.04 3.26 3.13 2krsA15 HIS 74 HB3 0.01 0.02 0.05 -0.04 3.20 3.24 2krsA15 HIS 74 HD2 -0.01 -0.04 0.06 -0.04 6.97 6.94 2krsA15 HIS 74 HE1 -0.19 -0.04 0.01 -0.04 7.75 7.49