============================================================================= 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 -2.251 -9.899 9.221 -99.200 -91.000 TRP 42 1.040 4.843 -4.355 7.230 -99.200 -91.000 TRP6 42 1.020 4.351 -5.613 5.249 -99.200 -91.000 TYR 43 0.840 6.094 3.900 3.788 -99.200 -91.000 PHE 47 1.000 -7.439 1.905 -5.314 -99.200 -91.000 TYR 53 0.840 -2.207 -2.052 7.553 -99.200 -91.000 TYR 58 0.840 6.380 -3.922 -3.723 -99.200 -91.000 HIS 69 0.900 10.093 18.407 7.458 -99.200 -91.000 HIS 70 0.900 11.519 21.462 13.589 -99.200 -91.000 HIS 71 0.900 7.031 29.655 9.792 -99.200 -91.000 HIS 72 0.900 10.148 27.750 16.563 -99.200 -91.000 HIS 73 0.900 2.799 30.348 15.808 -99.200 -91.000 HIS 74 0.900 8.421 34.538 18.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2krsA11 MET 1 HA -0.01 -0.05 0.24 -0.75 4.52 3.95 2krsA11 MET 1 HB2 -0.03 0.01 0.06 -0.04 2.15 2.16 2krsA11 MET 1 HB3 -0.03 0.02 0.09 -0.04 2.03 2.07 2krsA11 MET 1 HG2 -0.04 0.04 -0.04 -0.04 2.63 2.55 2krsA11 MET 1 HG3 -0.01 -0.11 -0.21 -0.04 2.56 2.18 2krsA11 MET 1 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99 2krsA11 GLN 2 H 0.00 0.17 0.08 -0.55 8.47 8.18 2krsA11 GLN 2 HA 0.01 0.16 0.91 -0.75 4.36 4.69 2krsA11 GLN 2 HB2 0.01 -0.06 0.12 -0.04 2.15 2.18 2krsA11 GLN 2 HB3 0.02 0.02 0.04 -0.04 2.02 2.05 2krsA11 GLN 2 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 2krsA11 GLN 2 HG3 0.00 0.04 -0.57 -0.04 2.39 1.83 2krsA11 GLN 2 HE21 -0.00 0.06 -0.08 -0.04 6.97 6.91 2krsA11 GLN 2 HE22 0.00 -0.05 -0.03 -0.04 7.69 7.57 2krsA11 GLY 3 H 0.03 0.36 0.28 -0.55 8.43 8.55 2krsA11 GLY 3 HA2 0.04 0.17 0.72 -0.51 4.01 4.44 2krsA11 GLY 3 HA3 0.06 -0.05 0.23 -0.51 4.01 3.74 2krsA11 VAL 4 H 0.04 0.41 0.27 -0.55 8.24 8.41 2krsA11 VAL 4 HA 0.03 0.17 0.87 -0.75 4.13 4.44 2krsA11 VAL 4 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 2krsA11 VAL 4 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 2krsA11 VAL 4 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 2krsA11 VAL 5 H 0.02 0.47 0.09 -0.55 8.24 8.27 2krsA11 VAL 5 HA 0.04 0.37 0.82 -0.75 4.13 4.60 2krsA11 VAL 5 HB -0.02 0.05 0.09 -0.04 2.12 2.20 2krsA11 VAL 5 HG13 -0.01 -0.03 -0.32 -0.04 0.97 0.57 2krsA11 VAL 5 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 2krsA11 LYS 6 H 0.06 0.70 0.23 -0.55 8.42 8.86 2krsA11 LYS 6 HA 0.02 -0.02 0.93 -0.75 4.32 4.50 2krsA11 LYS 6 HB2 0.02 0.08 0.11 -0.04 1.87 2.03 2krsA11 LYS 6 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 2krsA11 LYS 6 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 2krsA11 LYS 6 HG3 0.02 -0.01 -0.59 -0.04 1.46 0.83 2krsA11 LYS 6 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 2krsA11 LYS 6 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 2krsA11 LYS 6 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2krsA11 LYS 6 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 2krsA11 VAL 7 H 0.03 0.17 0.14 -0.55 8.24 8.03 2krsA11 VAL 7 HA 0.13 0.17 0.81 -0.75 4.13 4.48 2krsA11 VAL 7 HB 0.08 0.03 -0.15 -0.04 2.12 2.04 2krsA11 VAL 7 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.78 2krsA11 VAL 7 HG23 -0.01 -0.07 -0.06 -0.04 0.95 0.77 2krsA11 ASN 8 H 0.07 0.14 0.13 -0.55 8.53 8.32 2krsA11 ASN 8 HA 0.02 0.08 0.44 -0.75 4.76 4.54 2krsA11 ASN 8 HB2 0.03 -0.05 0.13 -0.04 2.88 2.95 2krsA11 ASN 8 HB3 0.01 0.03 0.03 -0.04 2.79 2.82 2krsA11 ASN 8 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 2krsA11 ASN 8 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2krsA11 SER 9 H 0.00 0.03 -0.14 -0.55 8.46 7.81 2krsA11 SER 9 HA -0.01 0.21 0.72 -0.75 4.49 4.66 2krsA11 SER 9 HB2 -0.01 -0.09 0.19 -0.04 3.95 4.00 2krsA11 SER 9 HB3 -0.00 0.03 -0.11 -0.04 3.93 3.81 2krsA11 ALA 10 H -0.03 0.09 0.12 -0.55 8.40 8.04 2krsA11 ALA 10 HA -0.06 0.17 0.53 -0.75 4.34 4.23 2krsA11 ALA 10 HB3 -0.04 0.00 0.05 -0.04 1.41 1.38 2krsA11 LEU 11 H -0.10 0.67 0.34 -0.55 8.37 8.73 2krsA11 LEU 11 HA -0.18 0.10 0.92 -0.75 4.35 4.43 2krsA11 LEU 11 HB2 -0.34 0.01 -0.09 -0.04 1.64 1.19 2krsA11 LEU 11 HB3 -0.21 0.00 0.04 -0.04 1.64 1.44 2krsA11 LEU 11 HG -0.25 0.11 -0.33 -0.04 1.64 1.13 2krsA11 LEU 11 HD13 -0.59 -0.06 0.09 -0.04 0.93 0.32 2krsA11 LEU 11 HD23 -0.65 -0.02 -0.10 -0.04 0.89 0.08 2krsA11 ASN 12 H -0.10 0.13 0.15 -0.55 8.53 8.17 2krsA11 ASN 12 HA -0.04 0.17 0.75 -0.75 4.76 4.88 2krsA11 ASN 12 HB2 0.01 0.05 0.04 -0.04 2.88 2.94 2krsA11 ASN 12 HB3 -0.02 -0.00 0.08 -0.04 2.79 2.82 2krsA11 ASN 12 HD21 0.02 0.02 -0.01 -0.04 7.03 7.03 2krsA11 ASN 12 HD22 0.05 -0.03 0.01 -0.04 7.74 7.73 2krsA11 MET 13 H -0.01 0.45 0.32 -0.55 8.47 8.69 2krsA11 MET 13 HA 0.05 0.20 0.92 -0.75 4.52 4.94 2krsA11 MET 13 HB2 -0.02 -0.01 -0.14 -0.04 2.15 1.93 2krsA11 MET 13 HB3 0.02 -0.07 -0.02 -0.04 2.03 1.92 2krsA11 MET 13 HG2 0.07 0.08 -0.09 -0.04 2.63 2.65 2krsA11 MET 13 HG3 0.07 0.11 -0.02 -0.04 2.56 2.67 2krsA11 MET 13 HE3 0.06 0.01 -0.23 -0.04 2.10 1.90 2krsA11 ARG 14 H 0.11 0.49 0.35 -0.55 8.46 8.86 2krsA11 ARG 14 HA 0.05 0.36 0.96 -0.75 4.34 4.95 2krsA11 ARG 14 HB2 -0.06 0.06 0.17 -0.04 1.90 2.03 2krsA11 ARG 14 HB3 -0.13 -0.07 0.19 -0.04 1.80 1.75 2krsA11 ARG 14 HG2 0.00 0.08 -0.01 -0.04 1.67 1.70 2krsA11 ARG 14 HG3 0.05 0.16 -0.15 -0.04 1.67 1.69 2krsA11 ARG 14 HD2 0.12 -0.04 -0.12 -0.04 3.22 3.14 2krsA11 ARG 14 HD3 0.22 -0.06 -0.04 -0.04 3.22 3.29 2krsA11 SER 15 H 0.02 0.30 0.17 -0.55 8.46 8.41 2krsA11 SER 15 HA 0.14 0.14 0.60 -0.75 4.49 4.62 2krsA11 SER 15 HB2 0.06 0.02 0.15 -0.04 3.95 4.13 2krsA11 SER 15 HB3 0.07 0.02 0.10 -0.04 3.93 4.07 2krsA11 GLY 16 H -0.43 0.07 -0.24 -0.55 8.43 7.29 2krsA11 GLY 16 HA2 -2.07 0.16 0.39 -0.51 4.01 1.98 2krsA11 GLY 16 HA3 -1.32 0.05 0.21 -0.51 4.01 2.44 2krsA11 PRO 17 HA -2.27 0.06 0.45 -0.51 4.44 2.17 2krsA11 PRO 17 HB2 -0.84 0.04 0.16 -0.04 2.28 1.60 2krsA11 PRO 17 HB3 -0.92 0.06 0.05 -0.04 2.02 1.16 2krsA11 PRO 17 HG2 -0.43 0.03 0.09 -0.04 2.03 1.69 2krsA11 PRO 17 HG3 -0.35 0.04 0.02 -0.04 2.03 1.69 2krsA11 PRO 17 HD2 -0.90 0.12 0.07 -0.04 3.68 2.93 2krsA11 PRO 17 HD3 -1.04 0.16 0.12 -0.04 3.65 2.85 2krsA11 GLY 18 H -1.05 0.45 0.07 -0.55 8.43 7.34 2krsA11 GLY 18 HA2 -0.11 0.03 0.38 -0.51 4.01 3.80 2krsA11 GLY 18 HA3 0.03 0.11 0.35 -0.51 4.01 3.99 2krsA11 SER 19 H 0.10 0.23 0.13 -0.55 8.46 8.38 2krsA11 SER 19 HA 0.09 0.16 0.50 -0.75 4.49 4.49 2krsA11 SER 19 HB2 0.09 0.05 0.13 -0.04 3.95 4.18 2krsA11 SER 19 HB3 0.17 0.01 0.11 -0.04 3.93 4.18 2krsA11 ASN 20 H 0.09 0.03 -0.45 -0.55 8.53 7.65 2krsA11 ASN 20 HA -0.02 0.17 0.59 -0.75 4.76 4.76 2krsA11 ASN 20 HB2 -0.09 0.01 -0.02 -0.04 2.88 2.73 2krsA11 ASN 20 HB3 -0.12 0.06 0.11 -0.04 2.79 2.80 2krsA11 ASN 20 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 2krsA11 ASN 20 HD22 -0.02 0.04 -0.00 -0.04 7.74 7.71 2krsA11 TYR 21 H 0.18 0.25 -0.54 -0.55 8.29 7.63 2krsA11 TYR 21 HA -0.07 0.15 0.59 -0.75 4.56 4.48 2krsA11 TYR 21 HB2 -0.14 0.18 0.10 -0.04 3.06 3.16 2krsA11 TYR 21 HB3 -0.10 -0.09 0.13 -0.04 2.98 2.88 2krsA11 TYR 21 HD2 -0.15 -0.04 -0.15 -0.04 7.15 6.76 2krsA11 TYR 21 HE2 -0.16 0.03 -0.16 -0.04 6.85 6.52 2krsA11 GLY 22 H 0.04 0.06 -0.45 -0.55 8.43 7.54 2krsA11 GLY 22 HA2 0.02 0.02 0.28 -0.51 4.01 3.83 2krsA11 GLY 22 HA3 0.02 0.13 0.38 -0.51 4.01 4.03 2krsA11 VAL 23 H 0.02 0.13 0.15 -0.55 8.24 7.99 2krsA11 VAL 23 HA 0.03 0.39 0.98 -0.75 4.13 4.78 2krsA11 VAL 23 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 2krsA11 VAL 23 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 2krsA11 VAL 23 HG23 0.01 -0.04 0.09 -0.04 0.95 0.96 2krsA11 ILE 24 H 0.04 0.48 0.27 -0.55 8.25 8.49 2krsA11 ILE 24 HA 0.03 0.17 0.77 -0.75 4.18 4.39 2krsA11 ILE 24 HB 0.04 0.00 0.08 -0.04 1.89 1.98 2krsA11 ILE 24 HG12 0.06 0.07 -0.14 -0.04 1.49 1.44 2krsA11 ILE 24 HG13 0.05 -0.01 -0.31 -0.04 1.21 0.89 2krsA11 ILE 24 HG23 0.05 0.02 -0.10 -0.04 0.93 0.85 2krsA11 ILE 24 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.73 2krsA11 GLY 25 H 0.02 0.16 0.09 -0.55 8.43 8.15 2krsA11 GLY 25 HA2 0.02 0.11 0.37 -0.51 4.01 4.01 2krsA11 GLY 25 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 2krsA11 THR 26 H -0.02 0.24 0.13 -0.55 8.28 8.09 2krsA11 THR 26 HA -0.06 0.20 0.98 -0.75 4.39 4.76 2krsA11 THR 26 HB -0.03 -0.00 0.05 -0.04 4.32 4.30 2krsA11 THR 26 HG23 -0.05 0.01 -0.15 -0.04 1.22 0.98 2krsA11 LEU 27 H -0.11 0.83 0.32 -0.55 8.37 8.86 2krsA11 LEU 27 HA -0.27 0.15 0.84 -0.75 4.35 4.31 2krsA11 LEU 27 HB2 -0.14 -0.01 -0.02 -0.04 1.64 1.43 2krsA11 LEU 27 HB3 -0.18 0.04 -0.08 -0.04 1.64 1.38 2krsA11 LEU 27 HG -0.13 -0.04 -0.27 -0.04 1.64 1.15 2krsA11 LEU 27 HD13 -0.08 -0.00 -0.22 -0.04 0.93 0.59 2krsA11 LEU 27 HD23 -0.40 0.03 -0.23 -0.04 0.89 0.25 2krsA11 ARG 28 H -0.16 0.22 0.15 -0.55 8.46 8.12 2krsA11 ARG 28 HA -0.06 0.12 0.90 -0.75 4.34 4.54 2krsA11 ARG 28 HB2 -0.05 -0.03 -0.08 -0.04 1.90 1.69 2krsA11 ARG 28 HB3 -0.04 0.05 0.05 -0.04 1.80 1.81 2krsA11 ARG 28 HG2 -0.02 0.23 -0.14 -0.04 1.67 1.69 2krsA11 ARG 28 HG3 -0.03 -0.07 0.01 -0.04 1.67 1.54 2krsA11 ARG 28 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 2krsA11 ARG 28 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2krsA11 ASN 29 H -0.03 0.16 0.06 -0.55 8.53 8.18 2krsA11 ASN 29 HA -0.01 0.08 0.22 -0.75 4.76 4.30 2krsA11 ASN 29 HB2 0.01 -0.04 0.24 -0.04 2.88 3.04 2krsA11 ASN 29 HB3 -0.00 0.16 0.22 -0.04 2.79 3.12 2krsA11 ASN 29 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 2krsA11 ASN 29 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.63 2krsA11 ASN 30 H 0.01 0.45 0.36 -0.55 8.53 8.80 2krsA11 ASN 30 HA 0.01 -0.01 0.35 -0.75 4.76 4.36 2krsA11 ASN 30 HB2 0.01 -0.07 -0.14 -0.04 2.88 2.64 2krsA11 ASN 30 HB3 0.01 0.20 0.06 -0.04 2.79 3.01 2krsA11 ASN 30 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 2krsA11 ASN 30 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 2krsA11 ASP 31 H -0.01 0.12 -0.59 -0.55 8.40 7.37 2krsA11 ASP 31 HA 0.03 0.05 0.70 -0.75 4.63 4.66 2krsA11 ASP 31 HB2 -0.05 0.06 0.13 -0.04 2.71 2.81 2krsA11 ASP 31 HB3 -0.07 -0.05 0.15 -0.04 2.70 2.69 2krsA11 LYS 32 H 0.06 0.15 0.23 -0.55 8.42 8.30 2krsA11 LYS 32 HA 0.04 0.13 0.65 -0.75 4.32 4.39 2krsA11 LYS 32 HB2 0.06 -0.05 0.16 -0.04 1.87 2.00 2krsA11 LYS 32 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 2krsA11 LYS 32 HG2 0.03 0.03 -0.00 -0.04 1.46 1.47 2krsA11 LYS 32 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 2krsA11 LYS 32 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 2krsA11 LYS 32 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2krsA11 LYS 32 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2krsA11 LYS 32 HE3 0.02 0.02 0.02 -0.04 2.99 3.02 2krsA11 VAL 33 H 0.05 0.72 0.31 -0.55 8.24 8.77 2krsA11 VAL 33 HA 0.12 0.18 0.81 -0.75 4.13 4.49 2krsA11 VAL 33 HB 0.08 -0.08 -0.06 -0.04 2.12 2.02 2krsA11 VAL 33 HG13 0.07 0.03 -0.39 -0.04 0.97 0.64 2krsA11 VAL 33 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.64 2krsA11 GLU 34 H 0.06 0.24 0.22 -0.55 8.60 8.57 2krsA11 GLU 34 HA 0.01 0.17 0.94 -0.75 4.29 4.66 2krsA11 GLU 34 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 2krsA11 GLU 34 HB3 0.01 -0.06 0.18 -0.04 1.99 2.07 2krsA11 GLU 34 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 2krsA11 GLU 34 HG3 -0.01 0.06 -0.28 -0.04 2.34 2.06 2krsA11 ILE 35 H -0.00 0.18 0.08 -0.55 8.25 7.96 2krsA11 ILE 35 HA -0.03 0.30 0.79 -0.75 4.18 4.48 2krsA11 ILE 35 HB -0.04 0.02 0.02 -0.04 1.89 1.85 2krsA11 ILE 35 HG12 0.05 0.04 -0.20 -0.04 1.49 1.35 2krsA11 ILE 35 HG13 0.03 -0.09 -0.20 -0.04 1.21 0.92 2krsA11 ILE 35 HG23 -0.18 0.02 -0.22 -0.04 0.93 0.51 2krsA11 ILE 35 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 2krsA11 ILE 36 H -0.07 0.45 0.22 -0.55 8.25 8.29 2krsA11 ILE 36 HA -0.05 0.16 0.67 -0.75 4.18 4.20 2krsA11 ILE 36 HB -0.08 -0.05 0.08 -0.04 1.89 1.80 2krsA11 ILE 36 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.30 2krsA11 ILE 36 HG13 -0.05 0.04 -0.20 -0.04 1.21 0.96 2krsA11 ILE 36 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2krsA11 ILE 36 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.64 2krsA11 LYS 37 H -0.10 0.19 0.23 -0.55 8.42 8.19 2krsA11 LYS 37 HA -0.12 0.11 0.35 -0.75 4.32 3.90 2krsA11 LYS 37 HB2 -0.05 -0.06 0.13 -0.04 1.87 1.85 2krsA11 LYS 37 HB3 -0.05 0.26 -0.04 -0.04 1.79 1.92 2krsA11 LYS 37 HG2 -0.04 -0.09 -0.26 -0.04 1.46 1.02 2krsA11 LYS 37 HG3 -0.02 -0.02 -0.40 -0.04 1.46 0.98 2krsA11 LYS 37 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.56 2krsA11 LYS 37 HD3 -0.02 0.05 -0.12 -0.04 1.68 1.55 2krsA11 LYS 37 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.83 2krsA11 LYS 37 HE3 0.03 -0.03 -0.14 -0.04 2.99 2.81 2krsA11 GLU 38 H -0.08 0.21 0.14 -0.55 8.60 8.32 2krsA11 GLU 38 HA -0.04 0.30 1.03 -0.75 4.29 4.82 2krsA11 GLU 38 HB2 -0.29 0.01 -0.05 -0.04 2.09 1.72 2krsA11 GLU 38 HB3 -0.04 -0.02 0.11 -0.04 1.99 2.00 2krsA11 GLU 38 HG2 0.12 -0.21 -0.36 -0.04 2.34 1.85 2krsA11 GLU 38 HG3 0.22 0.17 -0.37 -0.04 2.34 2.33 2krsA11 VAL 39 H 0.19 0.69 0.23 -0.55 8.24 8.79 2krsA11 VAL 39 HA 0.10 0.15 0.94 -0.75 4.13 4.56 2krsA11 VAL 39 HB 0.23 0.03 0.03 -0.04 2.12 2.37 2krsA11 VAL 39 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.91 2krsA11 VAL 39 HG23 0.08 0.02 -0.22 -0.04 0.95 0.80 2krsA11 ASP 40 H 0.11 0.23 0.14 -0.55 8.40 8.34 2krsA11 ASP 40 HA 0.13 0.07 0.34 -0.75 4.63 4.42 2krsA11 ASP 40 HB2 0.10 0.00 -0.05 -0.04 2.71 2.72 2krsA11 ASP 40 HB3 0.28 0.13 0.05 -0.04 2.70 3.12 2krsA11 GLY 41 H 0.17 0.05 -0.62 -0.55 8.43 7.48 2krsA11 GLY 41 HA2 0.11 0.01 0.20 -0.51 4.01 3.81 2krsA11 GLY 41 HA3 0.05 0.13 0.54 -0.51 4.01 4.22 2krsA11 TRP 42 H 0.46 0.58 -0.46 -0.55 7.97 8.00 2krsA11 TRP 42 HA 0.15 0.02 0.66 -0.75 4.62 4.70 2krsA11 TRP 42 HB2 0.16 0.20 0.08 -0.04 3.23 3.62 2krsA11 TRP 42 HB3 0.21 -0.01 -0.09 -0.04 3.23 3.30 2krsA11 TRP 42 HD1 0.05 0.21 -0.10 -0.04 7.22 7.33 2krsA11 TRP 42 HE1 0.02 0.04 -0.06 -0.04 10.20 10.17 2krsA11 TRP 42 HE3 0.13 0.01 -0.35 -0.04 7.59 7.34 2krsA11 TRP 42 HZ2 0.03 0.01 -0.11 -0.04 7.44 7.34 2krsA11 TRP 42 HZ3 0.08 0.02 -0.10 -0.04 7.13 7.09 2krsA11 TRP 42 HH2 0.05 -0.01 -0.07 -0.04 7.19 7.12 2krsA11 TYR 43 H 0.42 0.57 0.30 -0.55 8.29 9.03 2krsA11 TYR 43 HA 0.08 0.12 0.83 -0.75 4.56 4.83 2krsA11 TYR 43 HB2 0.07 0.14 -0.02 -0.04 3.06 3.20 2krsA11 TYR 43 HB3 0.04 0.00 -0.18 -0.04 2.98 2.80 2krsA11 TYR 43 HD2 0.02 -0.06 -0.39 -0.04 7.15 6.68 2krsA11 TYR 43 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.68 2krsA11 GLU 44 H -0.05 0.49 0.34 -0.55 8.60 8.84 2krsA11 GLU 44 HA -0.29 0.25 0.87 -0.75 4.29 4.38 2krsA11 GLU 44 HB2 -0.12 -0.14 0.28 -0.04 2.09 2.07 2krsA11 GLU 44 HB3 -0.24 0.07 0.02 -0.04 1.99 1.80 2krsA11 GLU 44 HG2 -0.65 0.10 -0.07 -0.04 2.34 1.68 2krsA11 GLU 44 HG3 -0.01 -0.05 -0.10 -0.04 2.34 2.14 2krsA11 ILE 45 H -0.14 0.50 0.21 -0.55 8.25 8.26 2krsA11 ILE 45 HA -0.01 0.37 0.92 -0.75 4.18 4.70 2krsA11 ILE 45 HB 0.05 -0.04 -0.08 -0.04 1.89 1.78 2krsA11 ILE 45 HG12 0.02 0.04 -0.26 -0.04 1.49 1.25 2krsA11 ILE 45 HG13 0.02 -0.06 -0.27 -0.04 1.21 0.86 2krsA11 ILE 45 HG23 0.07 -0.01 -0.49 -0.04 0.93 0.46 2krsA11 ILE 45 HD13 0.02 0.00 -0.26 -0.04 0.88 0.60 2krsA11 ARG 46 H 0.03 0.29 0.21 -0.55 8.46 8.44 2krsA11 ARG 46 HA 0.02 0.29 0.99 -0.75 4.34 4.89 2krsA11 ARG 46 HB2 -0.02 0.03 -0.13 -0.04 1.90 1.74 2krsA11 ARG 46 HB3 0.01 -0.03 0.18 -0.04 1.80 1.92 2krsA11 ARG 46 HG2 -0.00 -0.05 -0.23 -0.04 1.67 1.35 2krsA11 ARG 46 HG3 -0.01 0.02 -0.17 -0.04 1.67 1.47 2krsA11 ARG 46 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.07 2krsA11 ARG 46 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.14 2krsA11 PHE 47 H 0.13 0.89 0.30 -0.55 8.34 9.10 2krsA11 PHE 47 HA -0.01 0.11 0.85 -0.75 4.62 4.83 2krsA11 PHE 47 HB2 -0.00 0.01 -0.21 -0.04 3.15 2.91 2krsA11 PHE 47 HB3 0.00 0.02 -0.04 -0.04 3.06 3.00 2krsA11 PHE 47 HD2 0.00 0.06 -0.10 -0.04 7.28 7.19 2krsA11 PHE 47 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 2krsA11 PHE 47 HZ 0.00 0.01 0.03 -0.04 7.32 7.32 2krsA11 ASN 48 H -0.82 0.20 0.16 -0.55 8.53 7.52 2krsA11 ASN 48 HA -0.34 0.05 0.34 -0.75 4.76 4.05 2krsA11 ASN 48 HB2 -0.20 -0.03 -0.07 -0.04 2.88 2.54 2krsA11 ASN 48 HB3 0.05 0.19 0.07 -0.04 2.79 3.06 2krsA11 ASN 48 HD21 -0.15 -0.02 0.07 -0.04 7.03 6.88 2krsA11 ASN 48 HD22 -0.04 0.01 0.04 -0.04 7.74 7.70 2krsA11 GLY 49 H -0.13 0.03 -0.30 -0.55 8.43 7.48 2krsA11 GLY 49 HA2 -0.04 -0.00 0.19 -0.51 4.01 3.65 2krsA11 GLY 49 HA3 -0.04 0.09 0.40 -0.51 4.01 3.95 2krsA11 LYS 50 H 0.01 0.24 -0.51 -0.55 8.42 7.60 2krsA11 LYS 50 HA 0.02 0.14 0.83 -0.75 4.32 4.56 2krsA11 LYS 50 HB2 0.08 0.12 -0.00 -0.04 1.87 2.03 2krsA11 LYS 50 HB3 0.05 -0.02 -0.08 -0.04 1.79 1.70 2krsA11 LYS 50 HG2 0.02 0.02 -0.08 -0.04 1.46 1.39 2krsA11 LYS 50 HG3 0.02 0.16 -0.43 -0.04 1.46 1.17 2krsA11 LYS 50 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 2krsA11 LYS 50 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2krsA11 LYS 50 HE2 0.05 0.08 0.00 -0.04 2.99 3.09 2krsA11 LYS 50 HE3 0.09 -0.04 -0.06 -0.04 2.99 2.93 2krsA11 VAL 51 H 0.02 0.19 0.12 -0.55 8.24 8.02 2krsA11 VAL 51 HA -0.03 0.26 1.09 -0.75 4.13 4.70 2krsA11 VAL 51 HB -0.01 -0.02 0.19 -0.04 2.12 2.24 2krsA11 VAL 51 HG13 -0.17 0.04 -0.07 -0.04 0.97 0.72 2krsA11 VAL 51 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 2krsA11 GLY 52 H -0.03 0.33 0.20 -0.55 8.43 8.38 2krsA11 GLY 52 HA2 0.12 0.23 0.80 -0.51 4.01 4.65 2krsA11 GLY 52 HA3 0.05 -0.07 0.25 -0.51 4.01 3.73 2krsA11 TYR 53 H 0.21 0.59 0.31 -0.55 8.29 8.85 2krsA11 TYR 53 HA 0.12 0.25 0.90 -0.75 4.56 5.08 2krsA11 TYR 53 HB2 -0.15 0.04 -0.17 -0.04 3.06 2.75 2krsA11 TYR 53 HB3 0.02 -0.08 -0.25 -0.04 2.98 2.63 2krsA11 TYR 53 HD2 -0.03 -0.02 -0.42 -0.04 7.15 6.64 2krsA11 TYR 53 HE2 -0.05 0.05 -0.10 -0.04 6.85 6.71 2krsA11 ALA 54 H 0.39 0.67 0.28 -0.55 8.40 9.20 2krsA11 ALA 54 HA 0.44 0.08 0.68 -0.75 4.34 4.78 2krsA11 ALA 54 HB3 0.16 0.04 -0.10 -0.04 1.41 1.47 2krsA11 SER 55 H 0.21 0.16 0.16 -0.55 8.46 8.44 2krsA11 SER 55 HA -0.47 0.12 0.59 -0.75 4.49 3.97 2krsA11 SER 55 HB2 -0.51 0.08 0.14 -0.04 3.95 3.62 2krsA11 SER 55 HB3 -0.06 0.01 0.13 -0.04 3.93 3.97 2krsA11 LYS 56 H -0.45 0.27 0.26 -0.55 8.42 7.96 2krsA11 LYS 56 HA -0.91 0.11 0.45 -0.75 4.32 3.21 2krsA11 LYS 56 HB2 -0.84 0.08 0.12 -0.04 1.87 1.19 2krsA11 LYS 56 HB3 -1.12 0.06 0.14 -0.04 1.79 0.83 2krsA11 LYS 56 HG2 -0.37 -0.10 0.15 -0.04 1.46 1.09 2krsA11 LYS 56 HG3 -0.33 0.04 -0.20 -0.04 1.46 0.93 2krsA11 LYS 56 HD2 -0.17 0.01 -0.00 -0.04 1.69 1.49 2krsA11 LYS 56 HD3 -0.15 0.07 0.05 -0.04 1.68 1.62 2krsA11 LYS 56 HE2 -0.18 -0.01 0.03 -0.04 2.99 2.79 2krsA11 LYS 56 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.77 2krsA11 SER 57 H -0.38 -0.04 -0.41 -0.55 8.46 7.08 2krsA11 SER 57 HA -0.30 0.13 0.38 -0.75 4.49 3.94 2krsA11 SER 57 HB2 -0.36 -0.02 0.07 -0.04 3.95 3.61 2krsA11 SER 57 HB3 -0.69 -0.05 -0.02 -0.04 3.93 3.14 2krsA11 TYR 58 H -0.19 0.28 -0.48 -0.55 8.29 7.36 2krsA11 TYR 58 HA -0.06 0.27 0.79 -0.75 4.56 4.81 2krsA11 TYR 58 HB2 -0.05 0.07 -0.03 -0.04 3.06 3.02 2krsA11 TYR 58 HB3 -0.04 -0.06 -0.05 -0.04 2.98 2.79 2krsA11 TYR 58 HD2 -0.05 0.03 0.01 -0.04 7.15 7.11 2krsA11 TYR 58 HE2 -0.03 -0.04 0.01 -0.04 6.85 6.75 2krsA11 ILE 59 H -0.09 0.10 -0.15 -0.55 8.25 7.56 2krsA11 ILE 59 HA 0.04 0.25 0.83 -0.75 4.18 4.56 2krsA11 ILE 59 HB 0.00 -0.03 -0.02 -0.04 1.89 1.80 2krsA11 ILE 59 HG12 0.15 -0.01 -0.28 -0.04 1.49 1.30 2krsA11 ILE 59 HG13 0.08 0.04 -0.31 -0.04 1.21 0.99 2krsA11 ILE 59 HG23 0.21 -0.03 -0.31 -0.04 0.93 0.76 2krsA11 ILE 59 HD13 0.10 0.05 -0.36 -0.04 0.88 0.63 2krsA11 THR 60 H 0.03 0.51 0.24 -0.55 8.28 8.51 2krsA11 THR 60 HA 0.01 0.15 0.89 -0.75 4.39 4.68 2krsA11 THR 60 HB 0.01 -0.01 0.10 -0.04 4.32 4.39 2krsA11 THR 60 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2krsA11 ILE 61 H 0.07 0.16 0.10 -0.55 8.25 8.02 2krsA11 ILE 61 HA 0.06 0.04 0.53 -0.75 4.18 4.06 2krsA11 ILE 61 HB 0.07 -0.04 0.04 -0.04 1.89 1.92 2krsA11 ILE 61 HG12 0.10 0.01 -0.09 -0.04 1.49 1.46 2krsA11 ILE 61 HG13 0.24 -0.04 -0.08 -0.04 1.21 1.29 2krsA11 ILE 61 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 2krsA11 ILE 61 HD13 0.10 0.01 -0.05 -0.04 0.88 0.89 2krsA11 VAL 62 H 0.03 0.18 0.17 -0.55 8.24 8.07 2krsA11 VAL 62 HA 0.02 0.03 0.71 -0.75 4.13 4.13 2krsA11 VAL 62 HB 0.02 0.07 0.23 -0.04 2.12 2.40 2krsA11 VAL 62 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 2krsA11 VAL 62 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 2krsA11 ASN 63 H 0.02 0.11 0.11 -0.55 8.53 8.21 2krsA11 ASN 63 HA 0.02 -0.06 0.43 -0.75 4.76 4.39 2krsA11 ASN 63 HB2 0.01 0.29 0.02 -0.04 2.88 3.16 2krsA11 ASN 63 HB3 0.02 -0.14 0.01 -0.04 2.79 2.63 2krsA11 ASN 63 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 2krsA11 ASN 63 HD22 0.01 0.08 -0.10 -0.04 7.74 7.68 2krsA11 GLU 64 H 0.03 0.11 0.12 -0.55 8.60 8.30 2krsA11 GLU 64 HA 0.06 0.17 0.40 -0.75 4.29 4.16 2krsA11 GLU 64 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2krsA11 GLU 64 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 2krsA11 GLU 64 HG2 0.03 0.06 -0.02 -0.04 2.34 2.38 2krsA11 GLU 64 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 2krsA11 GLY 65 H 0.06 -0.12 -0.49 -0.55 8.43 7.33 2krsA11 GLY 65 HA2 0.08 0.10 0.21 -0.51 4.01 3.89 2krsA11 GLY 65 HA3 0.39 0.21 0.58 -0.51 4.01 4.68 2krsA11 SER 66 H 0.04 -0.08 -0.04 -0.55 8.46 7.83 2krsA11 SER 66 HA 0.01 -0.03 0.35 -0.75 4.49 4.07 2krsA11 SER 66 HB2 0.01 -0.07 -0.07 -0.04 3.95 3.79 2krsA11 SER 66 HB3 0.01 0.14 0.08 -0.04 3.93 4.11 2krsA11 LEU 67 H 0.02 0.37 0.47 -0.55 8.37 8.68 2krsA11 LEU 67 HA -0.00 -0.02 0.50 -0.75 4.35 4.07 2krsA11 LEU 67 HB2 -0.01 0.08 0.13 -0.04 1.64 1.81 2krsA11 LEU 67 HB3 -0.03 0.06 0.00 -0.04 1.64 1.63 2krsA11 LEU 67 HG -0.04 0.01 0.04 -0.04 1.64 1.61 2krsA11 LEU 67 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 2krsA11 LEU 67 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2krsA11 GLU 68 H 0.01 0.05 0.11 -0.55 8.60 8.22 2krsA11 GLU 68 HA -0.03 -0.03 0.31 -0.75 4.29 3.78 2krsA11 GLU 68 HB2 0.06 0.03 0.07 -0.04 2.09 2.21 2krsA11 GLU 68 HB3 0.07 0.00 0.04 -0.04 1.99 2.06 2krsA11 GLU 68 HG2 0.01 -0.01 0.07 -0.04 2.34 2.36 2krsA11 GLU 68 HG3 0.02 -0.02 0.12 -0.04 2.34 2.41 2krsA11 HIS 69 H -0.06 0.05 0.15 -0.55 8.41 8.00 2krsA11 HIS 69 HA -0.10 0.16 0.43 -0.75 4.63 4.36 2krsA11 HIS 69 HB2 -0.17 -0.09 0.13 -0.04 3.26 3.09 2krsA11 HIS 69 HB3 -0.30 0.00 0.03 -0.04 3.20 2.88 2krsA11 HIS 69 HD2 -0.05 0.24 -0.10 -0.04 6.97 7.01 2krsA11 HIS 69 HE1 -0.02 0.00 0.07 -0.04 7.75 7.76 2krsA11 HIS 70 H 0.10 0.00 -0.09 -0.55 8.41 7.87 2krsA11 HIS 70 HA -0.03 0.13 0.70 -0.75 4.63 4.67 2krsA11 HIS 70 HB2 0.02 -0.03 0.11 -0.04 3.26 3.31 2krsA11 HIS 70 HB3 -0.09 -0.00 -0.04 -0.04 3.20 3.02 2krsA11 HIS 70 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 2krsA11 HIS 70 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2krsA11 HIS 71 H -0.03 0.22 0.03 -0.55 8.41 8.09 2krsA11 HIS 71 HA -0.01 0.08 0.73 -0.75 4.63 4.67 2krsA11 HIS 71 HB2 -0.00 0.11 -0.26 -0.04 3.26 3.07 2krsA11 HIS 71 HB3 -0.02 0.01 0.06 -0.04 3.20 3.20 2krsA11 HIS 71 HD2 0.01 -0.05 -0.13 -0.04 6.97 6.75 2krsA11 HIS 71 HE1 0.04 -0.05 0.00 -0.04 7.75 7.70 2krsA11 HIS 72 H -0.19 0.12 0.05 -0.55 8.41 7.84 2krsA11 HIS 72 HA -0.13 0.12 0.60 -0.75 4.63 4.46 2krsA11 HIS 72 HB2 -0.15 -0.00 0.05 -0.04 3.26 3.11 2krsA11 HIS 72 HB3 -0.33 0.01 -0.01 -0.04 3.20 2.83 2krsA11 HIS 72 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.89 2krsA11 HIS 72 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 2krsA11 HIS 73 H -0.44 0.21 0.14 -0.55 8.41 7.78 2krsA11 HIS 73 HA -0.16 0.12 0.78 -0.75 4.63 4.61 2krsA11 HIS 73 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.17 2krsA11 HIS 73 HB3 -0.06 0.11 -0.15 -0.04 3.20 3.05 2krsA11 HIS 73 HD2 -0.05 0.14 0.08 -0.04 6.97 7.09 2krsA11 HIS 73 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.73 2krsA11 HIS 74 H 0.02 0.20 0.01 -0.55 8.41 8.10 2krsA11 HIS 74 HA -0.07 0.22 0.62 -0.75 4.63 4.65 2krsA11 HIS 74 HB2 -0.01 0.02 0.07 -0.04 3.26 3.30 2krsA11 HIS 74 HB3 -0.02 0.04 0.06 -0.04 3.20 3.23 2krsA11 HIS 74 HD2 -0.03 0.03 -0.08 -0.04 6.97 6.85 2krsA11 HIS 74 HE1 -0.11 0.01 -0.06 -0.04 7.75 7.55