============================================================================= 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 -2.411 -8.967 9.488 -99.200 -91.000 TRP 42 1.040 5.115 -4.169 7.040 -99.200 -91.000 TRP6 42 1.020 4.889 -5.421 5.008 -99.200 -91.000 TYR 43 0.840 6.012 3.918 4.268 -99.200 -91.000 PHE 47 1.000 -7.927 2.683 -5.307 -99.200 -91.000 TYR 53 0.840 -1.344 -1.272 7.294 -99.200 -91.000 TYR 58 0.840 7.153 -4.346 -4.762 -99.200 -91.000 HIS 69 0.900 14.033 27.649 -3.893 -99.200 -91.000 HIS 70 0.900 7.816 33.229 -4.264 -99.200 -91.000 HIS 71 0.900 7.395 32.412 -9.016 -99.200 -91.000 HIS 72 0.900 16.050 36.813 -6.492 -99.200 -91.000 HIS 73 0.900 13.460 40.589 -12.954 -99.200 -91.000 HIS 74 0.900 19.091 37.713 -11.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA19 MET 1 HA -0.00 -0.09 0.22 -0.75 4.52 3.90 2krsA19 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2krsA19 MET 1 HB3 0.01 0.05 0.09 -0.04 2.03 2.14 2krsA19 MET 1 HG2 -0.01 -0.09 -0.25 -0.04 2.63 2.24 2krsA19 MET 1 HG3 -0.01 -0.02 -0.03 -0.04 2.56 2.47 2krsA19 MET 1 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.98 2krsA19 GLN 2 H -0.01 0.14 0.06 -0.55 8.47 8.11 2krsA19 GLN 2 HA -0.00 0.19 0.95 -0.75 4.36 4.74 2krsA19 GLN 2 HB2 -0.00 -0.07 0.12 -0.04 2.15 2.16 2krsA19 GLN 2 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 2krsA19 GLN 2 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 2krsA19 GLN 2 HG3 0.00 0.02 -0.57 -0.04 2.39 1.81 2krsA19 GLN 2 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 2krsA19 GLN 2 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 2krsA19 GLY 3 H -0.02 0.30 0.21 -0.55 8.43 8.38 2krsA19 GLY 3 HA2 -0.05 0.04 0.69 -0.51 4.01 4.18 2krsA19 GLY 3 HA3 -0.07 -0.01 0.26 -0.51 4.01 3.69 2krsA19 VAL 4 H -0.05 0.45 0.26 -0.55 8.24 8.35 2krsA19 VAL 4 HA -0.02 0.16 0.86 -0.75 4.13 4.38 2krsA19 VAL 4 HB -0.02 0.04 0.09 -0.04 2.12 2.19 2krsA19 VAL 4 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 2krsA19 VAL 4 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.69 2krsA19 VAL 5 H -0.02 0.41 0.08 -0.55 8.24 8.15 2krsA19 VAL 5 HA 0.01 0.25 0.84 -0.75 4.13 4.47 2krsA19 VAL 5 HB -0.04 -0.02 0.12 -0.04 2.12 2.14 2krsA19 VAL 5 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 2krsA19 VAL 5 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.80 2krsA19 LYS 6 H 0.05 0.51 0.17 -0.55 8.42 8.60 2krsA19 LYS 6 HA 0.01 -0.04 0.96 -0.75 4.32 4.50 2krsA19 LYS 6 HB2 0.01 0.01 -0.16 -0.04 1.87 1.68 2krsA19 LYS 6 HB3 0.03 0.05 0.07 -0.04 1.79 1.90 2krsA19 LYS 6 HG2 0.03 0.01 -0.18 -0.04 1.46 1.27 2krsA19 LYS 6 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2krsA19 LYS 6 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 2krsA19 LYS 6 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 2krsA19 LYS 6 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 2krsA19 LYS 6 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.86 2krsA19 VAL 7 H 0.01 0.16 0.19 -0.55 8.24 8.06 2krsA19 VAL 7 HA 0.13 0.18 0.80 -0.75 4.13 4.49 2krsA19 VAL 7 HB -0.07 0.17 0.01 -0.04 2.12 2.19 2krsA19 VAL 7 HG13 -0.22 -0.07 0.01 -0.04 0.97 0.65 2krsA19 VAL 7 HG23 -0.04 0.05 -0.38 -0.04 0.95 0.54 2krsA19 ASN 8 H 0.06 0.17 0.15 -0.55 8.53 8.36 2krsA19 ASN 8 HA 0.01 0.13 0.56 -0.75 4.76 4.71 2krsA19 ASN 8 HB2 0.02 0.02 0.12 -0.04 2.88 3.00 2krsA19 ASN 8 HB3 0.04 0.01 0.09 -0.04 2.79 2.90 2krsA19 ASN 8 HD21 0.05 0.02 0.01 -0.04 7.03 7.07 2krsA19 ASN 8 HD22 0.06 0.00 -0.01 -0.04 7.74 7.76 2krsA19 SER 9 H -0.04 0.06 -0.24 -0.55 8.46 7.70 2krsA19 SER 9 HA -0.02 0.14 0.45 -0.75 4.49 4.30 2krsA19 SER 9 HB2 -0.03 0.01 -0.08 -0.04 3.95 3.81 2krsA19 SER 9 HB3 -0.03 -0.15 0.20 -0.04 3.93 3.91 2krsA19 ALA 10 H -0.04 0.10 0.13 -0.55 8.40 8.04 2krsA19 ALA 10 HA -0.06 0.21 0.53 -0.75 4.34 4.26 2krsA19 ALA 10 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 2krsA19 LEU 11 H -0.09 0.48 0.34 -0.55 8.37 8.55 2krsA19 LEU 11 HA -0.16 0.12 0.91 -0.75 4.35 4.46 2krsA19 LEU 11 HB2 -0.34 0.03 -0.09 -0.04 1.64 1.21 2krsA19 LEU 11 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.48 2krsA19 LEU 11 HG -0.07 0.19 -0.25 -0.04 1.64 1.48 2krsA19 LEU 11 HD13 -0.31 -0.06 0.10 -0.04 0.93 0.61 2krsA19 LEU 11 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 2krsA19 ASN 12 H -0.05 0.12 0.15 -0.55 8.53 8.21 2krsA19 ASN 12 HA -0.01 0.18 0.72 -0.75 4.76 4.90 2krsA19 ASN 12 HB2 0.03 0.06 0.05 -0.04 2.88 2.98 2krsA19 ASN 12 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 2krsA19 ASN 12 HD21 0.04 0.03 -0.01 -0.04 7.03 7.04 2krsA19 ASN 12 HD22 0.07 -0.03 0.00 -0.04 7.74 7.75 2krsA19 MET 13 H 0.02 0.51 0.33 -0.55 8.47 8.78 2krsA19 MET 13 HA 0.08 0.23 0.92 -0.75 4.52 4.99 2krsA19 MET 13 HB2 0.01 -0.00 -0.21 -0.04 2.15 1.91 2krsA19 MET 13 HB3 0.03 -0.09 -0.09 -0.04 2.03 1.83 2krsA19 MET 13 HG2 0.06 0.02 -0.26 -0.04 2.63 2.40 2krsA19 MET 13 HG3 0.07 0.15 -0.01 -0.04 2.56 2.72 2krsA19 MET 13 HE3 0.06 -0.00 -0.30 -0.04 2.10 1.82 2krsA19 ARG 14 H 0.11 0.44 0.29 -0.55 8.46 8.75 2krsA19 ARG 14 HA 0.05 0.29 1.00 -0.75 4.34 4.93 2krsA19 ARG 14 HB2 -0.00 0.01 0.16 -0.04 1.90 2.03 2krsA19 ARG 14 HB3 0.02 -0.03 0.14 -0.04 1.80 1.88 2krsA19 ARG 14 HG2 0.02 -0.02 0.03 -0.04 1.67 1.65 2krsA19 ARG 14 HG3 0.06 -0.05 -0.38 -0.04 1.67 1.26 2krsA19 ARG 14 HD2 0.13 -0.08 -0.12 -0.04 3.22 3.11 2krsA19 ARG 14 HD3 0.16 0.08 -0.02 -0.04 3.22 3.41 2krsA19 SER 15 H 0.04 0.25 0.13 -0.55 8.46 8.33 2krsA19 SER 15 HA 0.04 0.20 0.58 -0.75 4.49 4.56 2krsA19 SER 15 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2krsA19 SER 15 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 2krsA19 GLY 16 H -0.28 0.01 -0.07 -0.55 8.43 7.54 2krsA19 GLY 16 HA2 -0.51 0.24 0.72 -0.51 4.01 3.94 2krsA19 GLY 16 HA3 -1.56 -0.01 0.21 -0.51 4.01 2.14 2krsA19 PRO 17 HA -0.96 0.10 0.41 -0.51 4.44 3.48 2krsA19 PRO 17 HB2 -0.55 0.03 0.13 -0.04 2.28 1.84 2krsA19 PRO 17 HB3 -1.06 0.05 0.00 -0.04 2.02 0.97 2krsA19 PRO 17 HG2 -0.37 0.01 0.06 -0.04 2.03 1.70 2krsA19 PRO 17 HG3 -0.51 0.04 0.02 -0.04 2.03 1.54 2krsA19 PRO 17 HD2 -0.85 0.08 0.04 -0.04 3.68 2.91 2krsA19 PRO 17 HD3 -0.82 0.18 0.12 -0.04 3.65 3.08 2krsA19 GLY 18 H -0.59 0.56 -0.01 -0.55 8.43 7.84 2krsA19 GLY 18 HA2 -0.86 0.07 0.34 -0.51 4.01 3.05 2krsA19 GLY 18 HA3 -0.17 0.07 0.31 -0.51 4.01 3.71 2krsA19 SER 19 H -0.16 0.22 0.13 -0.55 8.46 8.11 2krsA19 SER 19 HA -0.02 0.20 0.56 -0.75 4.49 4.48 2krsA19 SER 19 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 2krsA19 SER 19 HB3 0.06 0.05 0.10 -0.04 3.93 4.10 2krsA19 ASN 20 H -0.15 0.04 -0.26 -0.55 8.53 7.62 2krsA19 ASN 20 HA -0.10 0.19 0.60 -0.75 4.76 4.69 2krsA19 ASN 20 HB2 -0.32 0.00 -0.01 -0.04 2.88 2.50 2krsA19 ASN 20 HB3 -0.22 0.06 0.11 -0.04 2.79 2.70 2krsA19 ASN 20 HD21 -0.06 0.03 -0.01 -0.04 7.03 6.95 2krsA19 ASN 20 HD22 -0.13 0.03 -0.00 -0.04 7.74 7.60 2krsA19 TYR 21 H -0.01 0.19 -0.61 -0.55 8.29 7.31 2krsA19 TYR 21 HA -0.07 0.17 0.60 -0.75 4.56 4.50 2krsA19 TYR 21 HB2 -0.13 0.23 0.03 -0.04 3.06 3.15 2krsA19 TYR 21 HB3 -0.07 -0.10 0.14 -0.04 2.98 2.90 2krsA19 TYR 21 HD2 -0.18 0.04 -0.16 -0.04 7.15 6.81 2krsA19 TYR 21 HE2 -0.18 0.08 -0.24 -0.04 6.85 6.47 2krsA19 GLY 22 H 0.01 0.06 -0.46 -0.55 8.43 7.49 2krsA19 GLY 22 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 2krsA19 GLY 22 HA3 0.02 0.14 0.45 -0.51 4.01 4.12 2krsA19 VAL 23 H 0.02 0.16 0.16 -0.55 8.24 8.04 2krsA19 VAL 23 HA 0.04 0.39 1.04 -0.75 4.13 4.84 2krsA19 VAL 23 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 2krsA19 VAL 23 HG13 0.02 -0.01 0.10 -0.04 0.97 1.04 2krsA19 VAL 23 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 2krsA19 ILE 24 H 0.03 0.48 0.29 -0.55 8.25 8.50 2krsA19 ILE 24 HA 0.03 0.17 0.83 -0.75 4.18 4.45 2krsA19 ILE 24 HB 0.03 0.01 0.10 -0.04 1.89 1.99 2krsA19 ILE 24 HG12 0.04 0.03 -0.08 -0.04 1.49 1.44 2krsA19 ILE 24 HG13 0.04 0.00 -0.27 -0.04 1.21 0.94 2krsA19 ILE 24 HG23 0.03 0.00 -0.06 -0.04 0.93 0.87 2krsA19 ILE 24 HD13 0.04 0.00 -0.13 -0.04 0.88 0.76 2krsA19 GLY 25 H 0.02 0.17 0.16 -0.55 8.43 8.24 2krsA19 GLY 25 HA2 0.02 0.09 0.35 -0.51 4.01 3.96 2krsA19 GLY 25 HA3 0.02 0.10 0.37 -0.51 4.01 3.99 2krsA19 THR 26 H -0.01 0.24 0.18 -0.55 8.28 8.14 2krsA19 THR 26 HA -0.03 0.25 0.99 -0.75 4.39 4.85 2krsA19 THR 26 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 2krsA19 THR 26 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 2krsA19 LEU 27 H -0.07 0.67 0.36 -0.55 8.37 8.79 2krsA19 LEU 27 HA -0.16 0.17 0.87 -0.75 4.35 4.48 2krsA19 LEU 27 HB2 -0.08 -0.03 -0.04 -0.04 1.64 1.44 2krsA19 LEU 27 HB3 -0.12 0.05 -0.03 -0.04 1.64 1.50 2krsA19 LEU 27 HG -0.06 -0.05 -0.41 -0.04 1.64 1.08 2krsA19 LEU 27 HD13 -0.03 0.00 -0.21 -0.04 0.93 0.66 2krsA19 LEU 27 HD23 -0.20 0.07 -0.20 -0.04 0.89 0.51 2krsA19 ARG 28 H -0.13 0.23 0.15 -0.55 8.46 8.15 2krsA19 ARG 28 HA -0.06 0.13 0.85 -0.75 4.34 4.51 2krsA19 ARG 28 HB2 -0.07 0.03 0.04 -0.04 1.90 1.87 2krsA19 ARG 28 HB3 -0.04 0.05 0.02 -0.04 1.80 1.79 2krsA19 ARG 28 HG2 -0.05 0.01 -0.15 -0.04 1.67 1.44 2krsA19 ARG 28 HG3 -0.07 -0.08 -0.43 -0.04 1.67 1.05 2krsA19 ARG 28 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 2krsA19 ARG 28 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 2krsA19 ASN 29 H -0.04 0.13 0.08 -0.55 8.53 8.16 2krsA19 ASN 29 HA -0.02 0.11 0.32 -0.75 4.76 4.42 2krsA19 ASN 29 HB2 -0.00 -0.01 0.24 -0.04 2.88 3.06 2krsA19 ASN 29 HB3 -0.01 0.11 0.29 -0.04 2.79 3.14 2krsA19 ASN 29 HD21 -0.00 0.05 0.04 -0.04 7.03 7.07 2krsA19 ASN 29 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2krsA19 ASN 30 H -0.01 0.46 0.39 -0.55 8.53 8.82 2krsA19 ASN 30 HA -0.01 -0.01 0.34 -0.75 4.76 4.32 2krsA19 ASN 30 HB2 -0.01 -0.08 -0.17 -0.04 2.88 2.59 2krsA19 ASN 30 HB3 -0.01 0.20 0.14 -0.04 2.79 3.08 2krsA19 ASN 30 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 2krsA19 ASN 30 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 2krsA19 ASP 31 H -0.04 0.19 -0.38 -0.55 8.40 7.63 2krsA19 ASP 31 HA -0.03 0.06 0.67 -0.75 4.63 4.57 2krsA19 ASP 31 HB2 -0.10 0.01 0.18 -0.04 2.71 2.76 2krsA19 ASP 31 HB3 -0.19 -0.02 -0.02 -0.04 2.70 2.43 2krsA19 LYS 32 H 0.02 0.16 0.23 -0.55 8.42 8.28 2krsA19 LYS 32 HA 0.00 0.15 0.66 -0.75 4.32 4.38 2krsA19 LYS 32 HB2 0.04 -0.05 0.16 -0.04 1.87 1.98 2krsA19 LYS 32 HB3 0.03 0.05 0.04 -0.04 1.79 1.86 2krsA19 LYS 32 HG2 0.00 0.04 -0.01 -0.04 1.46 1.46 2krsA19 LYS 32 HG3 0.01 0.06 0.03 -0.04 1.46 1.53 2krsA19 LYS 32 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2krsA19 LYS 32 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2krsA19 LYS 32 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 2krsA19 LYS 32 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2krsA19 VAL 33 H 0.01 0.51 0.27 -0.55 8.24 8.48 2krsA19 VAL 33 HA 0.11 0.18 0.82 -0.75 4.13 4.48 2krsA19 VAL 33 HB 0.04 -0.05 -0.03 -0.04 2.12 2.04 2krsA19 VAL 33 HG13 -0.01 0.04 -0.38 -0.04 0.97 0.57 2krsA19 VAL 33 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.65 2krsA19 GLU 34 H 0.05 0.26 0.24 -0.55 8.60 8.61 2krsA19 GLU 34 HA 0.01 0.23 0.95 -0.75 4.29 4.72 2krsA19 GLU 34 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2krsA19 GLU 34 HB3 0.02 -0.07 0.20 -0.04 1.99 2.09 2krsA19 GLU 34 HG2 0.00 -0.06 -0.03 -0.04 2.34 2.22 2krsA19 GLU 34 HG3 0.01 0.02 -0.26 -0.04 2.34 2.07 2krsA19 ILE 35 H 0.00 0.24 0.10 -0.55 8.25 8.05 2krsA19 ILE 35 HA 0.02 0.37 0.89 -0.75 4.18 4.70 2krsA19 ILE 35 HB 0.01 0.00 0.04 -0.04 1.89 1.90 2krsA19 ILE 35 HG12 -0.01 0.07 -0.21 -0.04 1.49 1.30 2krsA19 ILE 35 HG13 -0.02 -0.08 -0.22 -0.04 1.21 0.85 2krsA19 ILE 35 HG23 0.12 0.02 -0.21 -0.04 0.93 0.82 2krsA19 ILE 35 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.56 2krsA19 ILE 36 H 0.01 0.41 0.23 -0.55 8.25 8.34 2krsA19 ILE 36 HA 0.02 0.14 0.60 -0.75 4.18 4.18 2krsA19 ILE 36 HB -0.01 -0.04 0.10 -0.04 1.89 1.91 2krsA19 ILE 36 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 2krsA19 ILE 36 HG13 -0.01 0.04 -0.11 -0.04 1.21 1.09 2krsA19 ILE 36 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2krsA19 ILE 36 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 2krsA19 LYS 37 H 0.06 0.20 0.21 -0.55 8.42 8.33 2krsA19 LYS 37 HA 0.09 0.12 0.36 -0.75 4.32 4.12 2krsA19 LYS 37 HB2 0.06 -0.04 0.11 -0.04 1.87 1.95 2krsA19 LYS 37 HB3 0.05 0.25 -0.05 -0.04 1.79 2.00 2krsA19 LYS 37 HG2 0.05 -0.09 -0.24 -0.04 1.46 1.14 2krsA19 LYS 37 HG3 0.09 -0.03 -0.36 -0.04 1.46 1.12 2krsA19 LYS 37 HD2 0.05 0.01 -0.11 -0.04 1.69 1.61 2krsA19 LYS 37 HD3 0.04 0.05 -0.12 -0.04 1.68 1.61 2krsA19 LYS 37 HE2 0.06 -0.00 -0.10 -0.04 2.99 2.91 2krsA19 LYS 37 HE3 0.10 -0.03 -0.12 -0.04 2.99 2.89 2krsA19 GLU 38 H 0.06 0.21 0.13 -0.55 8.60 8.46 2krsA19 GLU 38 HA -0.02 0.27 1.06 -0.75 4.29 4.84 2krsA19 GLU 38 HB2 -0.08 -0.00 -0.10 -0.04 2.09 1.86 2krsA19 GLU 38 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.94 2krsA19 GLU 38 HG2 -0.26 -0.20 -0.42 -0.04 2.34 1.42 2krsA19 GLU 38 HG3 -0.93 0.14 -0.55 -0.04 2.34 0.95 2krsA19 VAL 39 H 0.12 0.76 0.25 -0.55 8.24 8.82 2krsA19 VAL 39 HA 0.04 0.13 0.94 -0.75 4.13 4.49 2krsA19 VAL 39 HB 0.14 0.03 0.05 -0.04 2.12 2.30 2krsA19 VAL 39 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2krsA19 VAL 39 HG23 0.09 0.01 -0.21 -0.04 0.95 0.80 2krsA19 ASP 40 H 0.05 0.22 0.15 -0.55 8.40 8.27 2krsA19 ASP 40 HA 0.08 0.06 0.34 -0.75 4.63 4.35 2krsA19 ASP 40 HB2 0.22 0.17 -0.16 -0.04 2.71 2.90 2krsA19 ASP 40 HB3 0.25 0.01 0.25 -0.04 2.70 3.17 2krsA19 GLY 41 H -0.02 0.06 -0.55 -0.55 8.43 7.38 2krsA19 GLY 41 HA2 -0.19 0.01 0.21 -0.51 4.01 3.53 2krsA19 GLY 41 HA3 -0.19 0.13 0.55 -0.51 4.01 3.99 2krsA19 TRP 42 H 0.24 0.49 -0.59 -0.55 7.97 7.56 2krsA19 TRP 42 HA -0.01 0.06 0.66 -0.75 4.62 4.58 2krsA19 TRP 42 HB2 0.00 0.16 0.08 -0.04 3.23 3.44 2krsA19 TRP 42 HB3 0.18 -0.02 -0.06 -0.04 3.23 3.29 2krsA19 TRP 42 HD1 -0.04 0.13 -0.03 -0.04 7.22 7.24 2krsA19 TRP 42 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 2krsA19 TRP 42 HE3 0.14 0.07 -0.42 -0.04 7.59 7.34 2krsA19 TRP 42 HZ2 0.03 0.00 -0.03 -0.04 7.44 7.40 2krsA19 TRP 42 HZ3 0.11 -0.02 -0.17 -0.04 7.13 7.01 2krsA19 TRP 42 HH2 0.07 -0.00 -0.06 -0.04 7.19 7.16 2krsA19 TYR 43 H 0.37 0.39 0.22 -0.55 8.29 8.73 2krsA19 TYR 43 HA 0.14 0.14 0.91 -0.75 4.56 5.00 2krsA19 TYR 43 HB2 0.09 0.03 0.04 -0.04 3.06 3.19 2krsA19 TYR 43 HB3 0.04 0.04 -0.13 -0.04 2.98 2.90 2krsA19 TYR 43 HD2 0.02 0.02 -0.12 -0.04 7.15 7.03 2krsA19 TYR 43 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2krsA19 GLU 44 H 0.12 0.58 0.38 -0.55 8.60 9.13 2krsA19 GLU 44 HA -0.86 0.26 0.84 -0.75 4.29 3.78 2krsA19 GLU 44 HB2 -0.19 -0.02 0.08 -0.04 2.09 1.92 2krsA19 GLU 44 HB3 -0.09 -0.21 0.24 -0.04 1.99 1.90 2krsA19 GLU 44 HG2 -0.27 0.00 -0.15 -0.04 2.34 1.89 2krsA19 GLU 44 HG3 -0.94 0.18 0.08 -0.04 2.34 1.61 2krsA19 ILE 45 H -0.28 0.61 0.31 -0.55 8.25 8.33 2krsA19 ILE 45 HA -0.03 0.38 0.97 -0.75 4.18 4.76 2krsA19 ILE 45 HB 0.02 -0.02 -0.14 -0.04 1.89 1.71 2krsA19 ILE 45 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.21 2krsA19 ILE 45 HG13 -0.01 -0.04 -0.26 -0.04 1.21 0.86 2krsA19 ILE 45 HG23 0.03 -0.00 -0.46 -0.04 0.93 0.45 2krsA19 ILE 45 HD13 0.02 -0.00 -0.29 -0.04 0.88 0.57 2krsA19 ARG 46 H 0.02 0.34 0.28 -0.55 8.46 8.54 2krsA19 ARG 46 HA 0.02 0.38 1.09 -0.75 4.34 5.08 2krsA19 ARG 46 HB2 -0.01 0.00 -0.05 -0.04 1.90 1.80 2krsA19 ARG 46 HB3 0.01 -0.04 0.14 -0.04 1.80 1.87 2krsA19 ARG 46 HG2 -0.01 -0.16 -0.32 -0.04 1.67 1.14 2krsA19 ARG 46 HG3 -0.00 0.16 -0.19 -0.04 1.67 1.60 2krsA19 ARG 46 HD2 -0.02 -0.06 -0.10 -0.04 3.22 3.00 2krsA19 ARG 46 HD3 -0.01 0.04 -0.12 -0.04 3.22 3.08 2krsA19 PHE 47 H 0.11 0.78 0.24 -0.55 8.34 8.92 2krsA19 PHE 47 HA -0.01 0.10 0.82 -0.75 4.62 4.77 2krsA19 PHE 47 HB2 -0.01 0.04 -0.24 -0.04 3.15 2.90 2krsA19 PHE 47 HB3 -0.01 0.01 -0.04 -0.04 3.06 2.98 2krsA19 PHE 47 HD2 -0.00 0.05 -0.05 -0.04 7.28 7.24 2krsA19 PHE 47 HE2 -0.00 0.03 0.01 -0.04 7.38 7.37 2krsA19 PHE 47 HZ -0.00 -0.00 0.02 -0.04 7.32 7.29 2krsA19 ASN 48 H -0.79 0.21 0.15 -0.55 8.53 7.56 2krsA19 ASN 48 HA -0.38 0.06 0.34 -0.75 4.76 4.03 2krsA19 ASN 48 HB2 -0.50 -0.01 -0.06 -0.04 2.88 2.27 2krsA19 ASN 48 HB3 -0.05 0.19 0.07 -0.04 2.79 2.96 2krsA19 ASN 48 HD21 -0.21 -0.02 0.07 -0.04 7.03 6.84 2krsA19 ASN 48 HD22 -0.08 0.01 0.05 -0.04 7.74 7.68 2krsA19 GLY 49 H -0.13 0.03 -0.35 -0.55 8.43 7.44 2krsA19 GLY 49 HA2 -0.05 -0.00 0.22 -0.51 4.01 3.66 2krsA19 GLY 49 HA3 -0.05 0.11 0.46 -0.51 4.01 4.02 2krsA19 LYS 50 H -0.01 0.39 -0.59 -0.55 8.42 7.66 2krsA19 LYS 50 HA 0.01 0.14 0.80 -0.75 4.32 4.51 2krsA19 LYS 50 HB2 0.08 0.11 0.06 -0.04 1.87 2.08 2krsA19 LYS 50 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 2krsA19 LYS 50 HG2 0.02 -0.00 -0.09 -0.04 1.46 1.35 2krsA19 LYS 50 HG3 0.02 0.13 -0.10 -0.04 1.46 1.47 2krsA19 LYS 50 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.65 2krsA19 LYS 50 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 2krsA19 LYS 50 HE2 0.11 0.02 -0.02 -0.04 2.99 3.05 2krsA19 LYS 50 HE3 0.11 -0.03 -0.08 -0.04 2.99 2.95 2krsA19 VAL 51 H 0.01 0.18 0.18 -0.55 8.24 8.07 2krsA19 VAL 51 HA -0.02 0.23 1.05 -0.75 4.13 4.64 2krsA19 VAL 51 HB 0.00 -0.03 0.14 -0.04 2.12 2.20 2krsA19 VAL 51 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 2krsA19 VAL 51 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 2krsA19 GLY 52 H -0.09 0.57 0.34 -0.55 8.43 8.71 2krsA19 GLY 52 HA2 0.10 0.30 0.76 -0.51 4.01 4.66 2krsA19 GLY 52 HA3 0.04 -0.10 0.27 -0.51 4.01 3.71 2krsA19 TYR 53 H 0.18 0.56 0.33 -0.55 8.29 8.81 2krsA19 TYR 53 HA 0.13 0.26 0.92 -0.75 4.56 5.11 2krsA19 TYR 53 HB2 -0.07 0.17 -0.11 -0.04 3.06 3.00 2krsA19 TYR 53 HB3 0.19 -0.11 -0.07 -0.04 2.98 2.95 2krsA19 TYR 53 HD2 0.03 0.04 -0.63 -0.04 7.15 6.55 2krsA19 TYR 53 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.67 2krsA19 ALA 54 H 0.42 0.48 0.26 -0.55 8.40 9.01 2krsA19 ALA 54 HA 0.36 0.12 0.76 -0.75 4.34 4.83 2krsA19 ALA 54 HB3 0.18 0.03 -0.11 -0.04 1.41 1.47 2krsA19 SER 55 H 0.36 0.16 0.13 -0.55 8.46 8.56 2krsA19 SER 55 HA -0.47 0.10 0.49 -0.75 4.49 3.86 2krsA19 SER 55 HB2 0.22 0.02 0.15 -0.04 3.95 4.30 2krsA19 SER 55 HB3 -0.19 -0.09 0.10 -0.04 3.93 3.71 2krsA19 LYS 56 H -0.31 0.20 0.22 -0.55 8.42 7.99 2krsA19 LYS 56 HA 0.20 0.13 0.44 -0.75 4.32 4.34 2krsA19 LYS 56 HB2 0.13 0.05 0.12 -0.04 1.87 2.13 2krsA19 LYS 56 HB3 0.03 0.21 0.21 -0.04 1.79 2.19 2krsA19 LYS 56 HG2 -0.27 -0.12 0.15 -0.04 1.46 1.18 2krsA19 LYS 56 HG3 -0.12 0.03 -0.15 -0.04 1.46 1.18 2krsA19 LYS 56 HD2 -0.06 0.01 0.01 -0.04 1.69 1.62 2krsA19 LYS 56 HD3 -0.17 0.08 0.08 -0.04 1.68 1.63 2krsA19 LYS 56 HE2 -0.21 -0.03 0.02 -0.04 2.99 2.74 2krsA19 LYS 56 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 2krsA19 SER 57 H -0.18 -0.05 -0.33 -0.55 8.46 7.36 2krsA19 SER 57 HA -0.19 0.13 0.41 -0.75 4.49 4.09 2krsA19 SER 57 HB2 -0.50 -0.07 0.03 -0.04 3.95 3.37 2krsA19 SER 57 HB3 -0.51 0.06 0.01 -0.04 3.93 3.44 2krsA19 TYR 58 H -0.07 0.11 -0.28 -0.55 8.29 7.51 2krsA19 TYR 58 HA -0.01 0.24 0.68 -0.75 4.56 4.71 2krsA19 TYR 58 HB2 0.03 0.00 0.01 -0.04 3.06 3.05 2krsA19 TYR 58 HB3 0.00 -0.02 0.07 -0.04 2.98 2.99 2krsA19 TYR 58 HD2 0.02 0.06 0.06 -0.04 7.15 7.25 2krsA19 TYR 58 HE2 0.02 -0.03 0.01 -0.04 6.85 6.81 2krsA19 ILE 59 H 0.00 0.26 -0.63 -0.55 8.25 7.34 2krsA19 ILE 59 HA -0.01 0.14 0.88 -0.75 4.18 4.43 2krsA19 ILE 59 HB -0.04 -0.02 0.04 -0.04 1.89 1.84 2krsA19 ILE 59 HG12 0.12 0.06 -0.40 -0.04 1.49 1.24 2krsA19 ILE 59 HG13 0.11 -0.03 -0.26 -0.04 1.21 0.99 2krsA19 ILE 59 HG23 -0.27 -0.03 -0.27 -0.04 0.93 0.33 2krsA19 ILE 59 HD13 0.03 0.03 -0.24 -0.04 0.88 0.66 2krsA19 THR 60 H -0.06 0.49 0.21 -0.55 8.28 8.37 2krsA19 THR 60 HA -0.08 0.15 0.91 -0.75 4.39 4.61 2krsA19 THR 60 HB -0.03 0.01 0.07 -0.04 4.32 4.32 2krsA19 THR 60 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.01 2krsA19 ILE 61 H -0.09 0.18 0.11 -0.55 8.25 7.89 2krsA19 ILE 61 HA -0.09 0.02 0.67 -0.75 4.18 4.02 2krsA19 ILE 61 HB -0.06 -0.00 0.07 -0.04 1.89 1.85 2krsA19 ILE 61 HG12 -0.18 0.01 0.01 -0.04 1.49 1.29 2krsA19 ILE 61 HG13 -0.13 0.02 -0.04 -0.04 1.21 1.02 2krsA19 ILE 61 HG23 -0.05 0.05 -0.08 -0.04 0.93 0.81 2krsA19 ILE 61 HD13 -0.33 -0.01 -0.24 -0.04 0.88 0.25 2krsA19 VAL 62 H -0.04 0.15 0.20 -0.55 8.24 8.00 2krsA19 VAL 62 HA -0.02 0.03 0.48 -0.75 4.13 3.87 2krsA19 VAL 62 HB -0.01 0.04 0.02 -0.04 2.12 2.12 2krsA19 VAL 62 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 2krsA19 VAL 62 HG23 -0.02 0.00 0.06 -0.04 0.95 0.95 2krsA19 ASN 63 H -0.01 0.09 0.15 -0.55 8.53 8.20 2krsA19 ASN 63 HA -0.01 0.01 0.42 -0.75 4.76 4.43 2krsA19 ASN 63 HB2 -0.00 0.06 0.03 -0.04 2.88 2.92 2krsA19 ASN 63 HB3 -0.01 -0.00 0.12 -0.04 2.79 2.87 2krsA19 ASN 63 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 2krsA19 ASN 63 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 2krsA19 GLU 64 H -0.01 0.07 0.18 -0.55 8.60 8.29 2krsA19 GLU 64 HA -0.01 0.05 0.43 -0.75 4.29 4.01 2krsA19 GLU 64 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 2krsA19 GLU 64 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 2krsA19 GLU 64 HG2 -0.00 0.03 0.06 -0.04 2.34 2.38 2krsA19 GLU 64 HG3 -0.00 0.03 0.10 -0.04 2.34 2.42 2krsA19 GLY 65 H -0.01 0.09 0.16 -0.55 8.43 8.12 2krsA19 GLY 65 HA2 -0.02 0.06 0.43 -0.51 4.01 3.97 2krsA19 GLY 65 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 2krsA19 SER 66 H -0.05 0.17 0.16 -0.55 8.46 8.19 2krsA19 SER 66 HA -0.02 0.11 0.76 -0.75 4.49 4.59 2krsA19 SER 66 HB2 -0.11 0.05 0.18 -0.04 3.95 4.04 2krsA19 SER 66 HB3 -0.01 -0.11 0.05 -0.04 3.93 3.82 2krsA19 LEU 67 H -0.01 0.24 0.13 -0.55 8.37 8.18 2krsA19 LEU 67 HA -0.02 0.20 0.60 -0.75 4.35 4.37 2krsA19 LEU 67 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 2krsA19 LEU 67 HB3 -0.00 0.04 -0.01 -0.04 1.64 1.62 2krsA19 LEU 67 HG -0.00 0.06 0.07 -0.04 1.64 1.72 2krsA19 LEU 67 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 2krsA19 LEU 67 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2krsA19 GLU 68 H -0.00 0.02 -0.24 -0.55 8.60 7.83 2krsA19 GLU 68 HA 0.07 0.09 0.39 -0.75 4.29 4.09 2krsA19 GLU 68 HB2 0.25 -0.01 0.03 -0.04 2.09 2.32 2krsA19 GLU 68 HB3 0.12 0.04 0.00 -0.04 1.99 2.11 2krsA19 GLU 68 HG2 0.05 -0.11 0.06 -0.04 2.34 2.29 2krsA19 GLU 68 HG3 0.06 0.04 0.02 -0.04 2.34 2.42 2krsA19 HIS 69 H -0.23 0.12 -0.40 -0.55 8.41 7.36 2krsA19 HIS 69 HA -0.12 0.14 0.71 -0.75 4.63 4.61 2krsA19 HIS 69 HB2 -0.12 0.02 -0.08 -0.04 3.26 3.03 2krsA19 HIS 69 HB3 -0.09 0.04 -0.17 -0.04 3.20 2.94 2krsA19 HIS 69 HD2 -0.07 0.02 -0.03 -0.04 6.97 6.85 2krsA19 HIS 69 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.66 2krsA19 HIS 70 H -0.33 0.18 0.01 -0.55 8.41 7.72 2krsA19 HIS 70 HA -0.24 0.17 0.67 -0.75 4.63 4.48 2krsA19 HIS 70 HB2 0.11 -0.00 0.00 -0.04 3.26 3.34 2krsA19 HIS 70 HB3 -0.01 0.03 0.05 -0.04 3.20 3.22 2krsA19 HIS 70 HD2 0.03 0.15 0.01 -0.04 6.97 7.12 2krsA19 HIS 70 HE1 0.10 -0.01 0.02 -0.04 7.75 7.82 2krsA19 HIS 71 H -1.00 0.14 0.13 -0.55 8.41 7.13 2krsA19 HIS 71 HA 0.01 0.17 0.64 -0.75 4.63 4.69 2krsA19 HIS 71 HB2 0.17 -0.03 -0.03 -0.04 3.26 3.33 2krsA19 HIS 71 HB3 0.07 -0.03 -0.01 -0.04 3.20 3.19 2krsA19 HIS 71 HD2 0.06 -0.04 0.03 -0.04 6.97 6.98 2krsA19 HIS 71 HE1 0.08 -0.02 -0.05 -0.04 7.75 7.70 2krsA19 HIS 72 H 0.13 0.23 0.04 -0.55 8.41 8.27 2krsA19 HIS 72 HA -0.01 0.08 0.58 -0.75 4.63 4.52 2krsA19 HIS 72 HB2 -0.09 0.12 -0.19 -0.04 3.26 3.06 2krsA19 HIS 72 HB3 -0.09 -0.02 -0.04 -0.04 3.20 3.01 2krsA19 HIS 72 HD2 -0.32 -0.04 -0.20 -0.04 6.97 6.36 2krsA19 HIS 72 HE1 -0.06 0.02 -0.05 -0.04 7.75 7.61 2krsA19 HIS 73 H -0.26 0.23 0.09 -0.55 8.41 7.93 2krsA19 HIS 73 HA -0.16 0.14 0.92 -0.75 4.63 4.78 2krsA19 HIS 73 HB2 -0.05 0.01 -0.02 -0.04 3.26 3.15 2krsA19 HIS 73 HB3 -0.10 0.03 0.12 -0.04 3.20 3.20 2krsA19 HIS 73 HD2 0.02 0.03 0.01 -0.04 6.97 6.99 2krsA19 HIS 73 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 2krsA19 HIS 74 H -0.50 0.18 0.04 -0.55 8.41 7.59 2krsA19 HIS 74 HA -0.17 0.09 0.13 -0.75 4.63 3.92 2krsA19 HIS 74 HB2 -0.31 0.00 0.07 -0.04 3.26 2.98 2krsA19 HIS 74 HB3 -0.11 0.04 0.06 -0.04 3.20 3.15 2krsA19 HIS 74 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 2krsA19 HIS 74 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72