============================================================================= 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 -1.538 -10.322 9.274 -99.200 -91.000 TRP 42 1.040 4.761 -4.089 6.386 -99.200 -91.000 TRP6 42 1.020 3.623 -5.475 4.794 -99.200 -91.000 TYR 43 0.840 5.939 4.098 4.310 -99.200 -91.000 PHE 47 1.000 -7.635 2.176 -5.215 -99.200 -91.000 TYR 53 0.840 -2.145 -1.074 7.093 -99.200 -91.000 TYR 58 0.840 7.986 -4.768 -3.952 -99.200 -91.000 HIS 69 0.900 24.381 12.728 2.088 -99.200 -91.000 HIS 70 0.900 25.385 13.199 6.106 -99.200 -91.000 HIS 71 0.900 26.677 5.347 6.967 -99.200 -91.000 HIS 72 0.900 24.639 7.305 14.126 -99.200 -91.000 HIS 73 0.900 29.770 9.824 10.479 -99.200 -91.000 HIS 74 0.900 33.173 5.313 12.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA18 MET 1 HA -0.00 -0.07 0.22 -0.75 4.52 3.91 2krsA18 MET 1 HB2 -0.02 -0.03 -0.10 -0.04 2.15 1.97 2krsA18 MET 1 HB3 -0.00 0.01 0.04 -0.04 2.03 2.03 2krsA18 MET 1 HG2 0.00 -0.04 0.10 -0.04 2.63 2.65 2krsA18 MET 1 HG3 0.00 -0.06 -0.06 -0.04 2.56 2.40 2krsA18 MET 1 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.06 2krsA18 GLN 2 H -0.01 0.13 0.09 -0.55 8.47 8.14 2krsA18 GLN 2 HA -0.01 0.27 1.05 -0.75 4.36 4.91 2krsA18 GLN 2 HB2 -0.01 -0.05 0.18 -0.04 2.15 2.23 2krsA18 GLN 2 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2krsA18 GLN 2 HG2 0.00 -0.03 -0.03 -0.04 2.40 2.30 2krsA18 GLN 2 HG3 0.00 0.10 -0.15 -0.04 2.39 2.29 2krsA18 GLN 2 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2krsA18 GLN 2 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 2krsA18 GLY 3 H -0.02 0.43 0.26 -0.55 8.43 8.55 2krsA18 GLY 3 HA2 -0.06 0.04 0.77 -0.51 4.01 4.25 2krsA18 GLY 3 HA3 -0.08 -0.00 0.23 -0.51 4.01 3.66 2krsA18 VAL 4 H -0.06 0.49 0.25 -0.55 8.24 8.37 2krsA18 VAL 4 HA -0.02 0.22 0.84 -0.75 4.13 4.41 2krsA18 VAL 4 HB -0.03 0.01 0.04 -0.04 2.12 2.10 2krsA18 VAL 4 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 2krsA18 VAL 4 HG23 -0.02 0.00 -0.26 -0.04 0.95 0.64 2krsA18 VAL 5 H -0.02 0.31 0.08 -0.55 8.24 8.05 2krsA18 VAL 5 HA -0.02 0.17 0.70 -0.75 4.13 4.24 2krsA18 VAL 5 HB -0.03 -0.10 0.16 -0.04 2.12 2.11 2krsA18 VAL 5 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 2krsA18 VAL 5 HG23 -0.05 0.06 -0.04 -0.04 0.95 0.89 2krsA18 LYS 6 H 0.01 0.58 0.19 -0.55 8.42 8.65 2krsA18 LYS 6 HA -0.00 0.08 0.89 -0.75 4.32 4.54 2krsA18 LYS 6 HB2 -0.04 0.04 0.07 -0.04 1.87 1.90 2krsA18 LYS 6 HB3 -0.03 -0.00 -0.03 -0.04 1.79 1.68 2krsA18 LYS 6 HG2 -0.03 0.05 -0.26 -0.04 1.46 1.18 2krsA18 LYS 6 HG3 -0.04 0.00 -0.11 -0.04 1.46 1.27 2krsA18 LYS 6 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 2krsA18 LYS 6 HD3 -0.02 0.07 -0.35 -0.04 1.68 1.33 2krsA18 LYS 6 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 2krsA18 LYS 6 HE3 -0.02 -0.00 -0.10 -0.04 2.99 2.83 2krsA18 VAL 7 H 0.02 0.24 0.08 -0.55 8.24 8.02 2krsA18 VAL 7 HA 0.13 0.19 0.74 -0.75 4.13 4.43 2krsA18 VAL 7 HB 0.07 0.07 -0.39 -0.04 2.12 1.83 2krsA18 VAL 7 HG13 0.00 -0.06 -0.56 -0.04 0.97 0.31 2krsA18 VAL 7 HG23 0.06 -0.03 -0.15 -0.04 0.95 0.79 2krsA18 ASN 8 H 0.07 0.15 0.10 -0.55 8.53 8.30 2krsA18 ASN 8 HA 0.01 0.12 0.43 -0.75 4.76 4.58 2krsA18 ASN 8 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 2krsA18 ASN 8 HB3 0.03 0.03 0.11 -0.04 2.79 2.92 2krsA18 ASN 8 HD21 0.07 0.04 0.08 -0.04 7.03 7.18 2krsA18 ASN 8 HD22 0.04 0.03 0.07 -0.04 7.74 7.84 2krsA18 SER 9 H 0.02 -0.05 -0.15 -0.55 8.46 7.73 2krsA18 SER 9 HA 0.00 0.23 0.78 -0.75 4.49 4.75 2krsA18 SER 9 HB2 -0.00 0.04 0.03 -0.04 3.95 3.97 2krsA18 SER 9 HB3 0.00 0.04 -0.16 -0.04 3.93 3.77 2krsA18 ALA 10 H -0.01 0.14 0.15 -0.55 8.40 8.15 2krsA18 ALA 10 HA -0.03 0.19 0.68 -0.75 4.34 4.43 2krsA18 ALA 10 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.35 2krsA18 LEU 11 H -0.05 0.42 0.07 -0.55 8.37 8.27 2krsA18 LEU 11 HA -0.10 0.13 0.96 -0.75 4.35 4.59 2krsA18 LEU 11 HB2 -0.04 -0.02 -0.15 -0.04 1.64 1.39 2krsA18 LEU 11 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 2krsA18 LEU 11 HG -0.10 0.23 -0.19 -0.04 1.64 1.54 2krsA18 LEU 11 HD13 -0.37 -0.04 0.08 -0.04 0.93 0.55 2krsA18 LEU 11 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2krsA18 ASN 12 H -0.09 0.13 0.18 -0.55 8.53 8.20 2krsA18 ASN 12 HA -0.02 0.11 0.71 -0.75 4.76 4.80 2krsA18 ASN 12 HB2 -0.02 -0.06 0.17 -0.04 2.88 2.93 2krsA18 ASN 12 HB3 0.01 0.07 0.10 -0.04 2.79 2.93 2krsA18 ASN 12 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 2krsA18 ASN 12 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 2krsA18 MET 13 H 0.00 0.37 0.21 -0.55 8.47 8.51 2krsA18 MET 13 HA 0.05 0.24 0.76 -0.75 4.52 4.81 2krsA18 MET 13 HB2 -0.03 0.02 -0.13 -0.04 2.15 1.97 2krsA18 MET 13 HB3 0.03 -0.07 -0.09 -0.04 2.03 1.85 2krsA18 MET 13 HG2 0.08 0.05 -0.04 -0.04 2.63 2.68 2krsA18 MET 13 HG3 0.05 0.09 0.05 -0.04 2.56 2.70 2krsA18 MET 13 HE3 0.08 0.01 -0.24 -0.04 2.10 1.91 2krsA18 ARG 14 H 0.17 0.41 0.33 -0.55 8.46 8.81 2krsA18 ARG 14 HA 0.10 0.18 0.94 -0.75 4.34 4.81 2krsA18 ARG 14 HB2 0.34 0.04 -0.01 -0.04 1.90 2.22 2krsA18 ARG 14 HB3 0.04 0.05 0.03 -0.04 1.80 1.88 2krsA18 ARG 14 HG2 0.14 0.08 -0.40 -0.04 1.67 1.45 2krsA18 ARG 14 HG3 0.26 -0.09 -0.19 -0.04 1.67 1.61 2krsA18 ARG 14 HD2 0.10 -0.14 -0.17 -0.04 3.22 2.98 2krsA18 ARG 14 HD3 -0.00 0.20 -0.01 -0.04 3.22 3.36 2krsA18 SER 15 H 0.06 0.22 0.16 -0.55 8.46 8.35 2krsA18 SER 15 HA 0.20 0.23 0.70 -0.75 4.49 4.87 2krsA18 SER 15 HB2 0.08 0.04 0.11 -0.04 3.95 4.13 2krsA18 SER 15 HB3 0.08 0.00 0.07 -0.04 3.93 4.05 2krsA18 GLY 16 H -0.21 0.03 -0.07 -0.55 8.43 7.63 2krsA18 GLY 16 HA2 -0.87 0.21 0.53 -0.51 4.01 3.37 2krsA18 GLY 16 HA3 -0.71 0.05 0.20 -0.51 4.01 3.04 2krsA18 PRO 17 HA -2.03 0.06 0.44 -0.51 4.44 2.40 2krsA18 PRO 17 HB2 -0.84 0.03 0.16 -0.04 2.28 1.59 2krsA18 PRO 17 HB3 -0.78 0.09 0.04 -0.04 2.02 1.33 2krsA18 PRO 17 HG2 -0.47 0.03 0.10 -0.04 2.03 1.65 2krsA18 PRO 17 HG3 -0.46 0.05 0.01 -0.04 2.03 1.59 2krsA18 PRO 17 HD2 -0.74 0.12 0.07 -0.04 3.68 3.09 2krsA18 PRO 17 HD3 -0.75 0.17 0.13 -0.04 3.65 3.16 2krsA18 GLY 18 H -1.53 0.35 -0.01 -0.55 8.43 6.70 2krsA18 GLY 18 HA2 -0.31 0.01 0.37 -0.51 4.01 3.56 2krsA18 GLY 18 HA3 -0.19 0.16 0.45 -0.51 4.01 3.91 2krsA18 SER 19 H 0.16 0.23 0.12 -0.55 8.46 8.42 2krsA18 SER 19 HA 0.17 0.12 0.43 -0.75 4.49 4.45 2krsA18 SER 19 HB2 0.12 0.05 0.10 -0.04 3.95 4.19 2krsA18 SER 19 HB3 0.28 0.01 0.10 -0.04 3.93 4.28 2krsA18 ASN 20 H 0.14 0.01 -0.44 -0.55 8.53 7.69 2krsA18 ASN 20 HA 0.04 0.14 0.44 -0.75 4.76 4.63 2krsA18 ASN 20 HB2 0.03 -0.01 -0.03 -0.04 2.88 2.83 2krsA18 ASN 20 HB3 -0.04 0.07 0.02 -0.04 2.79 2.80 2krsA18 ASN 20 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2krsA18 ASN 20 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2krsA18 TYR 21 H 0.35 0.22 -0.50 -0.55 8.29 7.81 2krsA18 TYR 21 HA -0.05 0.06 0.37 -0.75 4.56 4.19 2krsA18 TYR 21 HB2 -0.08 0.14 0.09 -0.04 3.06 3.16 2krsA18 TYR 21 HB3 -0.06 0.01 -0.03 -0.04 2.98 2.86 2krsA18 TYR 21 HD2 -0.12 -0.09 -0.09 -0.04 7.15 6.81 2krsA18 TYR 21 HE2 -0.15 0.01 -0.08 -0.04 6.85 6.59 2krsA18 GLY 22 H 0.13 0.03 -0.35 -0.55 8.43 7.70 2krsA18 GLY 22 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 2krsA18 GLY 22 HA3 0.05 0.25 0.78 -0.51 4.01 4.58 2krsA18 VAL 23 H 0.05 0.09 0.14 -0.55 8.24 7.97 2krsA18 VAL 23 HA 0.06 0.17 0.58 -0.75 4.13 4.19 2krsA18 VAL 23 HB 0.03 -0.04 0.16 -0.04 2.12 2.23 2krsA18 VAL 23 HG13 0.02 -0.00 0.06 -0.04 0.97 1.01 2krsA18 VAL 23 HG23 0.02 -0.01 0.10 -0.04 0.95 1.02 2krsA18 ILE 24 H 0.05 0.39 0.31 -0.55 8.25 8.46 2krsA18 ILE 24 HA 0.04 0.20 0.80 -0.75 4.18 4.47 2krsA18 ILE 24 HB 0.05 0.01 0.06 -0.04 1.89 1.96 2krsA18 ILE 24 HG12 0.07 0.04 -0.16 -0.04 1.49 1.40 2krsA18 ILE 24 HG13 0.06 -0.01 -0.29 -0.04 1.21 0.92 2krsA18 ILE 24 HG23 0.06 0.03 -0.07 -0.04 0.93 0.92 2krsA18 ILE 24 HD13 0.08 0.01 -0.25 -0.04 0.88 0.68 2krsA18 GLY 25 H 0.03 0.15 0.17 -0.55 8.43 8.23 2krsA18 GLY 25 HA2 0.02 0.11 0.33 -0.51 4.01 3.96 2krsA18 GLY 25 HA3 0.03 0.10 0.36 -0.51 4.01 3.99 2krsA18 THR 26 H -0.00 0.24 0.16 -0.55 8.28 8.13 2krsA18 THR 26 HA -0.03 0.11 0.96 -0.75 4.39 4.68 2krsA18 THR 26 HB -0.02 0.01 0.01 -0.04 4.32 4.28 2krsA18 THR 26 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 2krsA18 LEU 27 H -0.07 0.45 0.22 -0.55 8.37 8.42 2krsA18 LEU 27 HA -0.23 0.15 0.91 -0.75 4.35 4.44 2krsA18 LEU 27 HB2 -0.10 -0.06 0.09 -0.04 1.64 1.53 2krsA18 LEU 27 HB3 -0.18 0.03 0.06 -0.04 1.64 1.51 2krsA18 LEU 27 HG -0.10 -0.03 -0.21 -0.04 1.64 1.26 2krsA18 LEU 27 HD13 -0.08 -0.02 -0.19 -0.04 0.93 0.60 2krsA18 LEU 27 HD23 -0.33 0.03 -0.21 -0.04 0.89 0.34 2krsA18 ARG 28 H -0.16 0.15 0.16 -0.55 8.46 8.06 2krsA18 ARG 28 HA -0.04 0.19 0.86 -0.75 4.34 4.60 2krsA18 ARG 28 HB2 -0.04 0.01 0.04 -0.04 1.90 1.87 2krsA18 ARG 28 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 2krsA18 ARG 28 HG2 -0.06 -0.09 -0.14 -0.04 1.67 1.34 2krsA18 ARG 28 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 2krsA18 ARG 28 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 2krsA18 ARG 28 HD3 -0.02 0.04 -0.11 -0.04 3.22 3.08 2krsA18 ASN 29 H -0.02 0.21 0.18 -0.55 8.53 8.36 2krsA18 ASN 29 HA -0.01 -0.02 0.39 -0.75 4.76 4.36 2krsA18 ASN 29 HB2 -0.00 0.02 0.04 -0.04 2.88 2.90 2krsA18 ASN 29 HB3 -0.01 0.14 0.04 -0.04 2.79 2.92 2krsA18 ASN 29 HD21 -0.00 0.06 0.02 -0.04 7.03 7.06 2krsA18 ASN 29 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.68 2krsA18 ASN 30 H -0.01 0.33 0.27 -0.55 8.53 8.58 2krsA18 ASN 30 HA -0.01 0.05 0.33 -0.75 4.76 4.37 2krsA18 ASN 30 HB2 -0.00 0.17 -0.23 -0.04 2.88 2.78 2krsA18 ASN 30 HB3 -0.00 -0.03 0.21 -0.04 2.79 2.93 2krsA18 ASN 30 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 2krsA18 ASN 30 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2krsA18 ASP 31 H -0.03 0.16 -0.19 -0.55 8.40 7.80 2krsA18 ASP 31 HA 0.01 0.09 0.62 -0.75 4.63 4.60 2krsA18 ASP 31 HB2 -0.07 0.08 0.00 -0.04 2.71 2.68 2krsA18 ASP 31 HB3 -0.10 -0.08 0.11 -0.04 2.70 2.60 2krsA18 LYS 32 H 0.04 0.15 0.21 -0.55 8.42 8.27 2krsA18 LYS 32 HA 0.01 0.19 0.59 -0.75 4.32 4.35 2krsA18 LYS 32 HB2 0.04 -0.05 0.17 -0.04 1.87 1.99 2krsA18 LYS 32 HB3 0.03 0.03 0.02 -0.04 1.79 1.82 2krsA18 LYS 32 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 2krsA18 LYS 32 HG3 0.02 0.06 0.08 -0.04 1.46 1.58 2krsA18 LYS 32 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2krsA18 LYS 32 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2krsA18 LYS 32 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2krsA18 LYS 32 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2krsA18 VAL 33 H 0.02 0.55 0.34 -0.55 8.24 8.60 2krsA18 VAL 33 HA 0.11 0.17 0.85 -0.75 4.13 4.51 2krsA18 VAL 33 HB 0.06 -0.06 0.00 -0.04 2.12 2.08 2krsA18 VAL 33 HG13 0.07 0.05 -0.29 -0.04 0.97 0.75 2krsA18 VAL 33 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 2krsA18 GLU 34 H 0.05 0.21 0.24 -0.55 8.60 8.56 2krsA18 GLU 34 HA 0.01 0.30 0.97 -0.75 4.29 4.81 2krsA18 GLU 34 HB2 0.01 -0.09 0.21 -0.04 2.09 2.19 2krsA18 GLU 34 HB3 0.01 0.11 0.01 -0.04 1.99 2.07 2krsA18 GLU 34 HG2 0.01 0.11 -0.02 -0.04 2.34 2.39 2krsA18 GLU 34 HG3 0.02 -0.08 -0.07 -0.04 2.34 2.17 2krsA18 ILE 35 H 0.00 0.45 0.25 -0.55 8.25 8.40 2krsA18 ILE 35 HA 0.02 0.34 0.88 -0.75 4.18 4.66 2krsA18 ILE 35 HB -0.01 0.05 0.03 -0.04 1.89 1.93 2krsA18 ILE 35 HG12 -0.01 0.04 -0.21 -0.04 1.49 1.27 2krsA18 ILE 35 HG13 -0.03 -0.06 -0.23 -0.04 1.21 0.86 2krsA18 ILE 35 HG23 0.09 0.01 -0.25 -0.04 0.93 0.73 2krsA18 ILE 35 HD13 -0.17 -0.02 -0.17 -0.04 0.88 0.48 2krsA18 ILE 36 H 0.03 0.36 0.17 -0.55 8.25 8.25 2krsA18 ILE 36 HA 0.03 0.19 0.73 -0.75 4.18 4.37 2krsA18 ILE 36 HB 0.02 -0.10 0.15 -0.04 1.89 1.92 2krsA18 ILE 36 HG12 -0.01 0.07 -0.14 -0.04 1.49 1.37 2krsA18 ILE 36 HG13 -0.01 -0.02 -0.09 -0.04 1.21 1.05 2krsA18 ILE 36 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 2krsA18 ILE 36 HD13 0.01 0.00 -0.31 -0.04 0.88 0.54 2krsA18 LYS 37 H 0.07 0.16 0.23 -0.55 8.42 8.33 2krsA18 LYS 37 HA 0.10 0.17 0.59 -0.75 4.32 4.42 2krsA18 LYS 37 HB2 0.06 0.01 0.05 -0.04 1.87 1.95 2krsA18 LYS 37 HB3 0.05 0.13 -0.15 -0.04 1.79 1.78 2krsA18 LYS 37 HG2 0.06 -0.09 -0.07 -0.04 1.46 1.33 2krsA18 LYS 37 HG3 0.09 -0.02 -0.25 -0.04 1.46 1.24 2krsA18 LYS 37 HD2 0.05 0.02 -0.10 -0.04 1.69 1.62 2krsA18 LYS 37 HD3 0.04 0.03 -0.09 -0.04 1.68 1.62 2krsA18 LYS 37 HE2 0.09 -0.02 -0.10 -0.04 2.99 2.93 2krsA18 LYS 37 HE3 0.05 0.01 -0.06 -0.04 2.99 2.95 2krsA18 GLU 38 H 0.07 0.20 0.13 -0.55 8.60 8.45 2krsA18 GLU 38 HA -0.02 0.24 0.94 -0.75 4.29 4.70 2krsA18 GLU 38 HB2 -0.11 0.01 -0.07 -0.04 2.09 1.88 2krsA18 GLU 38 HB3 -0.05 -0.01 0.08 -0.04 1.99 1.96 2krsA18 GLU 38 HG2 -0.20 -0.20 -0.44 -0.04 2.34 1.46 2krsA18 GLU 38 HG3 -0.76 0.11 -0.59 -0.04 2.34 1.06 2krsA18 VAL 39 H 0.07 0.84 0.28 -0.55 8.24 8.87 2krsA18 VAL 39 HA 0.01 0.13 0.92 -0.75 4.13 4.44 2krsA18 VAL 39 HB 0.05 0.03 0.05 -0.04 2.12 2.21 2krsA18 VAL 39 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.82 2krsA18 VAL 39 HG23 0.07 -0.00 -0.27 -0.04 0.95 0.70 2krsA18 ASP 40 H -0.01 0.22 0.14 -0.55 8.40 8.21 2krsA18 ASP 40 HA 0.01 0.07 0.34 -0.75 4.63 4.30 2krsA18 ASP 40 HB2 -0.09 0.01 -0.05 -0.04 2.71 2.53 2krsA18 ASP 40 HB3 -0.11 0.12 0.08 -0.04 2.70 2.75 2krsA18 GLY 41 H 0.01 0.06 -0.61 -0.55 8.43 7.34 2krsA18 GLY 41 HA2 -0.07 0.02 0.21 -0.51 4.01 3.65 2krsA18 GLY 41 HA3 0.07 0.13 0.56 -0.51 4.01 4.27 2krsA18 TRP 42 H 0.33 0.46 -0.55 -0.55 7.97 7.66 2krsA18 TRP 42 HA -0.05 0.07 0.67 -0.75 4.62 4.56 2krsA18 TRP 42 HB2 -0.08 0.17 0.07 -0.04 3.23 3.35 2krsA18 TRP 42 HB3 0.07 -0.00 -0.11 -0.04 3.23 3.15 2krsA18 TRP 42 HD1 -0.06 0.20 -0.19 -0.04 7.22 7.13 2krsA18 TRP 42 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.11 2krsA18 TRP 42 HE3 0.05 0.05 -0.30 -0.04 7.59 7.35 2krsA18 TRP 42 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.34 2krsA18 TRP 42 HZ3 -0.01 0.09 -0.18 -0.04 7.13 6.98 2krsA18 TRP 42 HH2 -0.02 -0.03 -0.10 -0.04 7.19 7.00 2krsA18 TYR 43 H 0.21 0.41 0.21 -0.55 8.29 8.57 2krsA18 TYR 43 HA 0.14 0.10 0.76 -0.75 4.56 4.80 2krsA18 TYR 43 HB2 0.04 0.00 0.01 -0.04 3.06 3.07 2krsA18 TYR 43 HB3 0.04 0.07 -0.16 -0.04 2.98 2.89 2krsA18 TYR 43 HD2 0.01 0.01 -0.16 -0.04 7.15 6.97 2krsA18 TYR 43 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 2krsA18 GLU 44 H 0.19 0.53 0.33 -0.55 8.60 9.10 2krsA18 GLU 44 HA -0.55 0.22 0.73 -0.75 4.29 3.94 2krsA18 GLU 44 HB2 0.09 0.03 0.15 -0.04 2.09 2.31 2krsA18 GLU 44 HB3 0.00 -0.31 0.28 -0.04 1.99 1.92 2krsA18 GLU 44 HG2 -0.22 0.01 -0.14 -0.04 2.34 1.95 2krsA18 GLU 44 HG3 -0.79 0.16 0.08 -0.04 2.34 1.76 2krsA18 ILE 45 H -0.33 0.75 0.28 -0.55 8.25 8.40 2krsA18 ILE 45 HA -0.02 0.41 0.94 -0.75 4.18 4.75 2krsA18 ILE 45 HB 0.02 -0.02 -0.12 -0.04 1.89 1.72 2krsA18 ILE 45 HG12 -0.04 0.04 -0.50 -0.04 1.49 0.95 2krsA18 ILE 45 HG13 -0.02 -0.08 -0.32 -0.04 1.21 0.75 2krsA18 ILE 45 HG23 0.02 0.02 -0.50 -0.04 0.93 0.44 2krsA18 ILE 45 HD13 0.01 0.00 -0.29 -0.04 0.88 0.56 2krsA18 ARG 46 H 0.02 0.32 0.25 -0.55 8.46 8.50 2krsA18 ARG 46 HA 0.02 0.35 1.09 -0.75 4.34 5.04 2krsA18 ARG 46 HB2 -0.01 0.03 -0.05 -0.04 1.90 1.82 2krsA18 ARG 46 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 2krsA18 ARG 46 HG2 -0.01 -0.13 -0.28 -0.04 1.67 1.21 2krsA18 ARG 46 HG3 -0.00 0.08 -0.18 -0.04 1.67 1.53 2krsA18 ARG 46 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.03 2krsA18 ARG 46 HD3 -0.01 0.03 -0.10 -0.04 3.22 3.10 2krsA18 PHE 47 H 0.11 0.85 0.30 -0.55 8.34 9.05 2krsA18 PHE 47 HA -0.01 0.10 0.80 -0.75 4.62 4.75 2krsA18 PHE 47 HB2 -0.01 0.02 -0.27 -0.04 3.15 2.85 2krsA18 PHE 47 HB3 -0.00 0.01 -0.04 -0.04 3.06 2.99 2krsA18 PHE 47 HD2 -0.00 0.06 -0.07 -0.04 7.28 7.23 2krsA18 PHE 47 HE2 0.00 0.04 0.02 -0.04 7.38 7.40 2krsA18 PHE 47 HZ 0.00 0.00 0.03 -0.04 7.32 7.31 2krsA18 ASN 48 H -0.79 0.21 0.16 -0.55 8.53 7.56 2krsA18 ASN 48 HA -0.28 0.05 0.34 -0.75 4.76 4.11 2krsA18 ASN 48 HB2 -0.03 -0.03 -0.10 -0.04 2.88 2.68 2krsA18 ASN 48 HB3 0.06 0.18 0.11 -0.04 2.79 3.09 2krsA18 ASN 48 HD21 0.05 0.02 0.04 -0.04 7.03 7.10 2krsA18 ASN 48 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2krsA18 GLY 49 H -0.12 0.02 -0.32 -0.55 8.43 7.47 2krsA18 GLY 49 HA2 -0.04 -0.00 0.21 -0.51 4.01 3.66 2krsA18 GLY 49 HA3 -0.04 0.10 0.41 -0.51 4.01 3.97 2krsA18 LYS 50 H 0.01 0.23 -0.52 -0.55 8.42 7.59 2krsA18 LYS 50 HA 0.02 0.16 0.88 -0.75 4.32 4.62 2krsA18 LYS 50 HB2 0.08 0.17 0.04 -0.04 1.87 2.12 2krsA18 LYS 50 HB3 0.06 -0.02 -0.06 -0.04 1.79 1.73 2krsA18 LYS 50 HG2 0.03 -0.00 -0.07 -0.04 1.46 1.38 2krsA18 LYS 50 HG3 0.02 0.17 -0.37 -0.04 1.46 1.24 2krsA18 LYS 50 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 2krsA18 LYS 50 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.62 2krsA18 LYS 50 HE2 0.03 0.06 -0.00 -0.04 2.99 3.04 2krsA18 LYS 50 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 2krsA18 VAL 51 H 0.03 0.17 0.14 -0.55 8.24 8.03 2krsA18 VAL 51 HA -0.04 0.21 0.96 -0.75 4.13 4.50 2krsA18 VAL 51 HB 0.02 -0.01 0.21 -0.04 2.12 2.31 2krsA18 VAL 51 HG13 -0.13 0.02 -0.04 -0.04 0.97 0.78 2krsA18 VAL 51 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 2krsA18 GLY 52 H -0.09 0.69 0.37 -0.55 8.43 8.85 2krsA18 GLY 52 HA2 0.11 0.26 0.95 -0.51 4.01 4.82 2krsA18 GLY 52 HA3 0.04 -0.12 0.31 -0.51 4.01 3.73 2krsA18 TYR 53 H 0.22 0.27 0.37 -0.55 8.29 8.60 2krsA18 TYR 53 HA 0.16 0.29 0.80 -0.75 4.56 5.05 2krsA18 TYR 53 HB2 0.21 -0.03 -0.26 -0.04 3.06 2.94 2krsA18 TYR 53 HB3 0.41 -0.07 -0.16 -0.04 2.98 3.13 2krsA18 TYR 53 HD2 0.09 -0.01 -0.60 -0.04 7.15 6.59 2krsA18 TYR 53 HE2 0.01 0.08 -0.11 -0.04 6.85 6.79 2krsA18 ALA 54 H 0.32 0.49 0.22 -0.55 8.40 8.88 2krsA18 ALA 54 HA 0.06 0.12 0.75 -0.75 4.34 4.52 2krsA18 ALA 54 HB3 0.04 0.04 -0.13 -0.04 1.41 1.31 2krsA18 SER 55 H -0.25 0.16 0.10 -0.55 8.46 7.93 2krsA18 SER 55 HA -0.98 0.10 0.50 -0.75 4.49 3.35 2krsA18 SER 55 HB2 -0.13 0.04 0.12 -0.04 3.95 3.94 2krsA18 SER 55 HB3 -0.14 -0.09 0.06 -0.04 3.93 3.73 2krsA18 LYS 56 H -0.29 0.19 0.22 -0.55 8.42 7.98 2krsA18 LYS 56 HA 0.22 0.15 0.49 -0.75 4.32 4.43 2krsA18 LYS 56 HB2 0.17 0.05 0.09 -0.04 1.87 2.15 2krsA18 LYS 56 HB3 0.01 0.25 0.21 -0.04 1.79 2.23 2krsA18 LYS 56 HG2 -0.12 -0.17 0.19 -0.04 1.46 1.31 2krsA18 LYS 56 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.37 2krsA18 LYS 56 HD2 -0.05 0.11 0.09 -0.04 1.69 1.80 2krsA18 LYS 56 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 2krsA18 LYS 56 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 2krsA18 LYS 56 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 2krsA18 SER 57 H -0.05 0.02 -0.05 -0.55 8.46 7.84 2krsA18 SER 57 HA -0.10 0.16 0.44 -0.75 4.49 4.23 2krsA18 SER 57 HB2 -0.25 0.06 0.07 -0.04 3.95 3.78 2krsA18 SER 57 HB3 -0.08 0.01 0.10 -0.04 3.93 3.92 2krsA18 TYR 58 H 0.10 0.02 -0.64 -0.55 8.29 7.22 2krsA18 TYR 58 HA -0.06 0.27 0.78 -0.75 4.56 4.80 2krsA18 TYR 58 HB2 -0.11 -0.06 0.02 -0.04 3.06 2.87 2krsA18 TYR 58 HB3 -0.06 -0.01 0.11 -0.04 2.98 2.97 2krsA18 TYR 58 HD2 -0.09 -0.03 0.01 -0.04 7.15 7.00 2krsA18 TYR 58 HE2 -0.05 -0.03 0.00 -0.04 6.85 6.73 2krsA18 ILE 59 H -0.01 0.31 -0.49 -0.55 8.25 7.51 2krsA18 ILE 59 HA -0.04 0.10 0.90 -0.75 4.18 4.39 2krsA18 ILE 59 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 2krsA18 ILE 59 HG12 0.03 -0.09 -0.61 -0.04 1.49 0.77 2krsA18 ILE 59 HG13 0.05 -0.08 -0.37 -0.04 1.21 0.77 2krsA18 ILE 59 HG23 -0.21 -0.02 -0.27 -0.04 0.93 0.38 2krsA18 ILE 59 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 2krsA18 THR 60 H -0.08 0.49 0.20 -0.55 8.28 8.34 2krsA18 THR 60 HA -0.09 0.16 0.93 -0.75 4.39 4.64 2krsA18 THR 60 HB -0.05 0.01 0.06 -0.04 4.32 4.29 2krsA18 THR 60 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 2krsA18 ILE 61 H -0.11 0.18 0.10 -0.55 8.25 7.87 2krsA18 ILE 61 HA -0.12 0.06 0.64 -0.75 4.18 4.00 2krsA18 ILE 61 HB -0.07 -0.04 0.03 -0.04 1.89 1.76 2krsA18 ILE 61 HG12 -0.25 0.01 -0.02 -0.04 1.49 1.19 2krsA18 ILE 61 HG13 -0.23 0.03 -0.07 -0.04 1.21 0.90 2krsA18 ILE 61 HG23 -0.07 0.05 -0.18 -0.04 0.93 0.68 2krsA18 ILE 61 HD13 -0.47 -0.01 -0.28 -0.04 0.88 0.08 2krsA18 VAL 62 H -0.05 0.23 0.16 -0.55 8.24 8.03 2krsA18 VAL 62 HA -0.03 0.02 0.58 -0.75 4.13 3.95 2krsA18 VAL 62 HB -0.02 0.10 0.16 -0.04 2.12 2.31 2krsA18 VAL 62 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 2krsA18 VAL 62 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 2krsA18 ASN 63 H -0.02 0.11 0.15 -0.55 8.53 8.23 2krsA18 ASN 63 HA -0.01 0.01 0.31 -0.75 4.76 4.32 2krsA18 ASN 63 HB2 -0.01 -0.06 -0.15 -0.04 2.88 2.62 2krsA18 ASN 63 HB3 -0.01 0.20 0.16 -0.04 2.79 3.10 2krsA18 ASN 63 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 2krsA18 ASN 63 HD22 0.00 -0.02 0.01 -0.04 7.74 7.68 2krsA18 GLU 64 H -0.01 0.04 -0.11 -0.55 8.60 7.97 2krsA18 GLU 64 HA -0.00 -0.01 0.17 -0.75 4.29 3.70 2krsA18 GLU 64 HB2 0.01 -0.09 -0.00 -0.04 2.09 1.97 2krsA18 GLU 64 HB3 0.01 0.12 -0.09 -0.04 1.99 1.98 2krsA18 GLU 64 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 2krsA18 GLU 64 HG3 -0.02 0.11 0.05 -0.04 2.34 2.44 2krsA18 GLY 65 H 0.01 0.05 0.11 -0.55 8.43 8.07 2krsA18 GLY 65 HA2 0.01 0.05 0.50 -0.51 4.01 4.06 2krsA18 GLY 65 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 2krsA18 SER 66 H 0.02 0.09 0.13 -0.55 8.46 8.15 2krsA18 SER 66 HA 0.03 -0.04 0.40 -0.75 4.49 4.12 2krsA18 SER 66 HB2 0.03 0.08 -0.05 -0.04 3.95 3.97 2krsA18 SER 66 HB3 0.03 0.02 0.03 -0.04 3.93 3.96 2krsA18 LEU 67 H 0.04 0.03 0.03 -0.55 8.37 7.92 2krsA18 LEU 67 HA 0.04 0.15 0.47 -0.75 4.35 4.25 2krsA18 LEU 67 HB2 0.06 -0.04 -0.08 -0.04 1.64 1.53 2krsA18 LEU 67 HB3 0.03 0.05 -0.02 -0.04 1.64 1.67 2krsA18 LEU 67 HG 0.05 -0.05 0.14 -0.04 1.64 1.74 2krsA18 LEU 67 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 2krsA18 LEU 67 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 2krsA18 GLU 68 H 0.07 0.23 0.07 -0.55 8.60 8.42 2krsA18 GLU 68 HA 0.13 0.02 0.65 -0.75 4.29 4.33 2krsA18 GLU 68 HB2 0.08 -0.06 0.04 -0.04 2.09 2.11 2krsA18 GLU 68 HB3 0.08 0.10 -0.05 -0.04 1.99 2.08 2krsA18 GLU 68 HG2 0.05 0.16 -0.17 -0.04 2.34 2.34 2krsA18 GLU 68 HG3 0.05 0.00 0.16 -0.04 2.34 2.51 2krsA18 HIS 69 H 0.14 0.17 0.10 -0.55 8.41 8.27 2krsA18 HIS 69 HA -0.01 0.19 0.60 -0.75 4.63 4.66 2krsA18 HIS 69 HB2 -0.07 0.03 0.13 -0.04 3.26 3.30 2krsA18 HIS 69 HB3 -0.06 0.00 0.06 -0.04 3.20 3.16 2krsA18 HIS 69 HD2 -0.21 -0.00 -0.11 -0.04 6.97 6.60 2krsA18 HIS 69 HE1 -0.09 0.03 -0.00 -0.04 7.75 7.64 2krsA18 HIS 70 H -0.28 -0.02 -0.33 -0.55 8.41 7.24 2krsA18 HIS 70 HA -0.20 0.05 0.51 -0.75 4.63 4.23 2krsA18 HIS 70 HB2 -0.13 0.07 0.09 -0.04 3.26 3.24 2krsA18 HIS 70 HB3 -0.12 -0.09 0.04 -0.04 3.20 2.99 2krsA18 HIS 70 HD2 -0.23 -0.00 0.06 -0.04 6.97 6.76 2krsA18 HIS 70 HE1 -0.03 0.03 -0.00 -0.04 7.75 7.71 2krsA18 HIS 71 H -0.06 0.13 0.13 -0.55 8.41 8.06 2krsA18 HIS 71 HA 0.06 0.24 0.71 -0.75 4.63 4.88 2krsA18 HIS 71 HB2 0.04 0.03 0.14 -0.04 3.26 3.43 2krsA18 HIS 71 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 2krsA18 HIS 71 HD2 0.01 0.05 0.05 -0.04 6.97 7.03 2krsA18 HIS 71 HE1 -0.01 -0.05 -0.09 -0.04 7.75 7.55 2krsA18 HIS 72 H -0.04 -0.02 -0.43 -0.55 8.41 7.37 2krsA18 HIS 72 HA -0.15 -0.02 0.31 -0.75 4.63 4.02 2krsA18 HIS 72 HB2 -0.05 -0.00 -0.13 -0.04 3.26 3.04 2krsA18 HIS 72 HB3 -0.03 0.20 0.02 -0.04 3.20 3.35 2krsA18 HIS 72 HD2 -0.09 -0.02 -0.03 -0.04 6.97 6.78 2krsA18 HIS 72 HE1 -0.04 -0.03 -0.10 -0.04 7.75 7.53 2krsA18 HIS 73 H -0.26 0.03 0.05 -0.55 8.41 7.68 2krsA18 HIS 73 HA -0.23 0.14 0.54 -0.75 4.63 4.33 2krsA18 HIS 73 HB2 -0.36 0.03 0.02 -0.04 3.26 2.90 2krsA18 HIS 73 HB3 -0.34 -0.02 0.03 -0.04 3.20 2.83 2krsA18 HIS 73 HD2 0.04 0.03 -0.13 -0.04 6.97 6.86 2krsA18 HIS 73 HE1 -0.13 0.01 0.02 -0.04 7.75 7.61 2krsA18 HIS 74 H -0.28 0.14 0.07 -0.55 8.41 7.80 2krsA18 HIS 74 HA -0.00 0.05 0.19 -0.75 4.63 4.11 2krsA18 HIS 74 HB2 -0.13 0.12 -0.21 -0.04 3.26 3.00 2krsA18 HIS 74 HB3 -0.04 0.02 0.05 -0.04 3.20 3.18 2krsA18 HIS 74 HD2 0.16 0.01 -0.10 -0.04 6.97 7.00 2krsA18 HIS 74 HE1 0.05 0.01 0.01 -0.04 7.75 7.78