============================================================================= 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. TRP 6 1.040 1.983 -3.725 -3.082 -99.200 -91.000 TRP6 6 1.020 1.415 -1.564 -2.322 -99.200 -91.000 PHE 19 1.000 10.166 5.759 -8.669 -99.200 -91.000 PHE 20 1.000 12.119 12.739 -5.081 -99.200 -91.000 TYR 32 0.840 -3.135 -1.743 7.024 -99.200 -91.000 PHE 46 1.000 -1.506 3.272 -0.938 -99.200 -91.000 HIS 52 0.900 -3.166 0.510 11.975 -99.200 -91.000 HIS 58 0.900 -3.810 12.627 6.048 -99.200 -91.000 HIS 59 0.900 -4.920 17.003 -3.362 -99.200 -91.000 HIS 60 0.900 -11.516 12.059 -1.452 -99.200 -91.000 HIS 61 0.900 -8.936 14.377 -7.537 -99.200 -91.000 HIS 62 0.900 -11.812 18.983 0.019 -99.200 -91.000 HIS 63 0.900 -13.800 21.509 -9.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA20 MET 1 HA 0.00 -0.04 0.14 -0.75 4.52 3.87 2kruA20 MET 1 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.09 2kruA20 MET 1 HB3 0.00 -0.11 0.02 -0.04 2.03 1.91 2kruA20 MET 1 HG2 -0.00 0.01 0.01 -0.04 2.63 2.60 2kruA20 MET 1 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 2kruA20 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2kruA20 GLY 2 H 0.01 -0.01 0.05 -0.55 8.43 7.94 2kruA20 GLY 2 HA2 0.02 -0.06 0.33 -0.51 4.01 3.78 2kruA20 GLY 2 HA3 0.02 0.22 0.88 -0.51 4.01 4.62 2kruA20 GLU 3 H 0.02 -0.01 0.13 -0.55 8.60 8.20 2kruA20 GLU 3 HA 0.05 -0.01 0.36 -0.75 4.29 3.93 2kruA20 GLU 3 HB2 0.05 0.29 0.16 -0.04 2.09 2.54 2kruA20 GLU 3 HB3 0.07 -0.04 0.15 -0.04 1.99 2.13 2kruA20 GLU 3 HG2 0.03 -0.04 -0.23 -0.04 2.34 2.06 2kruA20 GLU 3 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 2kruA20 LEU 4 H 0.10 0.05 0.13 -0.55 8.37 8.11 2kruA20 LEU 4 HA 0.03 0.38 0.60 -0.75 4.35 4.61 2kruA20 LEU 4 HB2 0.21 -0.07 0.04 -0.04 1.64 1.78 2kruA20 LEU 4 HB3 -0.04 -0.04 -0.13 -0.04 1.64 1.40 2kruA20 LEU 4 HG 0.08 -0.08 0.03 -0.04 1.64 1.64 2kruA20 LEU 4 HD13 0.06 0.01 0.03 -0.04 0.93 0.99 2kruA20 LEU 4 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.72 2kruA20 SER 5 H 0.01 0.70 0.40 -0.55 8.46 9.02 2kruA20 SER 5 HA 0.14 0.15 0.88 -0.75 4.49 4.90 2kruA20 SER 5 HB2 0.04 0.14 0.05 -0.04 3.95 4.13 2kruA20 SER 5 HB3 0.01 -0.09 0.19 -0.04 3.93 3.99 2kruA20 TRP 6 H 0.34 0.24 0.15 -0.55 7.97 8.16 2kruA20 TRP 6 HA 0.01 0.13 0.91 -0.75 4.62 4.92 2kruA20 TRP 6 HB2 -0.01 0.04 0.14 -0.04 3.23 3.35 2kruA20 TRP 6 HB3 -0.03 -0.01 -0.00 -0.04 3.23 3.15 2kruA20 TRP 6 HD1 0.01 0.13 -0.18 -0.04 7.22 7.15 2kruA20 TRP 6 HE1 0.04 0.02 -0.09 -0.04 10.20 10.14 2kruA20 TRP 6 HE3 -0.10 -0.08 -0.16 -0.04 7.59 7.21 2kruA20 TRP 6 HZ2 0.11 0.14 0.05 -0.04 7.44 7.69 2kruA20 TRP 6 HZ3 -0.34 0.06 -0.15 -0.04 7.13 6.66 2kruA20 TRP 6 HH2 0.34 0.04 -0.05 -0.04 7.19 7.47 2kruA20 THR 7 H 0.03 0.47 0.32 -0.55 8.28 8.55 2kruA20 THR 7 HA 0.06 0.25 0.62 -0.75 4.39 4.56 2kruA20 THR 7 HB 0.01 -0.13 0.19 -0.04 4.32 4.34 2kruA20 THR 7 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.15 2kruA20 ALA 8 H 0.03 0.23 0.19 -0.55 8.40 8.31 2kruA20 ALA 8 HA 0.03 0.16 0.44 -0.75 4.34 4.22 2kruA20 ALA 8 HB3 0.02 0.05 0.11 -0.04 1.41 1.54 2kruA20 GLU 9 H 0.01 0.06 -0.12 -0.55 8.60 8.01 2kruA20 GLU 9 HA 0.00 0.19 0.49 -0.75 4.29 4.22 2kruA20 GLU 9 HB2 0.00 -0.14 0.10 -0.04 2.09 2.01 2kruA20 GLU 9 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 2kruA20 GLU 9 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2kruA20 GLU 9 HG3 0.00 0.02 0.05 -0.04 2.34 2.38 2kruA20 ALA 10 H 0.02 0.04 -0.44 -0.55 8.40 7.47 2kruA20 ALA 10 HA -0.12 0.10 0.37 -0.75 4.34 3.93 2kruA20 ALA 10 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 2kruA20 GLU 11 H 0.10 0.60 -0.04 -0.55 8.60 8.72 2kruA20 GLU 11 HA -0.04 0.06 0.34 -0.75 4.29 3.89 2kruA20 GLU 11 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 2kruA20 GLU 11 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 2kruA20 GLU 11 HG2 0.16 0.04 -0.07 -0.04 2.34 2.43 2kruA20 GLU 11 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 2kruA20 LYS 12 H -0.02 0.31 -0.45 -0.55 8.42 7.71 2kruA20 LYS 12 HA -0.01 0.08 0.40 -0.75 4.32 4.03 2kruA20 LYS 12 HB2 -0.00 0.09 0.13 -0.04 1.87 2.05 2kruA20 LYS 12 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 2kruA20 LYS 12 HG2 0.01 0.03 -0.20 -0.04 1.46 1.25 2kruA20 LYS 12 HG3 0.00 -0.00 0.02 -0.04 1.46 1.45 2kruA20 LYS 12 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2kruA20 LYS 12 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2kruA20 LYS 12 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2kruA20 LYS 12 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2kruA20 MET 13 H -0.09 0.36 -0.20 -0.55 8.47 7.99 2kruA20 MET 13 HA 0.03 0.12 0.53 -0.75 4.52 4.44 2kruA20 MET 13 HB2 -0.16 0.05 0.10 -0.04 2.15 2.10 2kruA20 MET 13 HB3 0.24 0.01 0.04 -0.04 2.03 2.27 2kruA20 MET 13 HG2 0.06 0.02 0.03 -0.04 2.63 2.70 2kruA20 MET 13 HG3 0.02 0.12 0.11 -0.04 2.56 2.77 2kruA20 MET 13 HE3 0.19 0.04 -0.00 -0.04 2.10 2.28 2kruA20 LEU 14 H -0.29 0.42 -0.29 -0.55 8.37 7.66 2kruA20 LEU 14 HA -0.00 0.05 0.57 -0.75 4.35 4.21 2kruA20 LEU 14 HB2 -0.38 0.00 0.04 -0.04 1.64 1.27 2kruA20 LEU 14 HB3 -0.17 0.09 0.10 -0.04 1.64 1.61 2kruA20 LEU 14 HG -0.12 0.03 -0.01 -0.04 1.64 1.49 2kruA20 LEU 14 HD13 0.11 -0.00 0.05 -0.04 0.93 1.05 2kruA20 LEU 14 HD23 -0.45 -0.01 -0.04 -0.04 0.89 0.36 2kruA20 GLY 15 H -0.04 0.22 -0.67 -0.55 8.43 7.39 2kruA20 GLY 15 HA2 0.01 0.04 0.46 -0.51 4.01 4.02 2kruA20 GLY 15 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 2kruA20 LYS 16 H 0.05 0.26 -0.67 -0.55 8.42 7.49 2kruA20 LYS 16 HA 0.06 0.07 0.56 -0.75 4.32 4.25 2kruA20 LYS 16 HB2 0.08 -0.02 0.09 -0.04 1.87 1.98 2kruA20 LYS 16 HB3 0.12 0.15 0.06 -0.04 1.79 2.08 2kruA20 LYS 16 HG2 0.09 -0.07 -0.02 -0.04 1.46 1.41 2kruA20 LYS 16 HG3 0.09 -0.03 0.09 -0.04 1.46 1.57 2kruA20 LYS 16 HD2 0.12 -0.00 0.00 -0.04 1.69 1.77 2kruA20 LYS 16 HD3 0.15 -0.06 0.02 -0.04 1.68 1.75 2kruA20 LYS 16 HE2 0.11 -0.06 0.02 -0.04 2.99 3.02 2kruA20 LYS 16 HE3 0.09 -0.03 0.04 -0.04 2.99 3.06 2kruA20 VAL 17 H 0.06 0.30 -0.53 -0.55 8.24 7.52 2kruA20 VAL 17 HA 0.06 0.08 0.60 -0.75 4.13 4.12 2kruA20 VAL 17 HB 0.05 0.19 0.14 -0.04 2.12 2.45 2kruA20 VAL 17 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 2kruA20 VAL 17 HG23 0.17 -0.02 -0.00 -0.04 0.95 1.06 2kruA20 PRO 18 HA 0.03 0.11 0.44 -0.51 4.44 4.51 2kruA20 PRO 18 HB2 0.26 -0.14 0.02 -0.04 2.28 2.38 2kruA20 PRO 18 HB3 0.24 0.04 0.12 -0.04 2.02 2.38 2kruA20 PRO 18 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 2kruA20 PRO 18 HG3 0.10 0.11 0.09 -0.04 2.03 2.30 2kruA20 PRO 18 HD2 0.07 0.03 0.19 -0.04 3.68 3.92 2kruA20 PRO 18 HD3 0.06 0.33 0.28 -0.04 3.65 4.28 2kruA20 PHE 19 H -0.12 0.20 0.19 -0.55 8.34 8.06 2kruA20 PHE 19 HA -0.14 0.14 0.26 -0.75 4.62 4.13 2kruA20 PHE 19 HB2 -0.24 0.07 0.16 -0.04 3.15 3.10 2kruA20 PHE 19 HB3 -0.43 0.01 0.04 -0.04 3.06 2.65 2kruA20 PHE 19 HD2 -0.14 0.04 -0.02 -0.04 7.28 7.12 2kruA20 PHE 19 HE2 -0.08 0.02 0.00 -0.04 7.38 7.28 2kruA20 PHE 19 HZ -0.08 0.01 0.00 -0.04 7.32 7.21 2kruA20 PHE 20 H -0.37 0.06 -0.33 -0.55 8.34 7.14 2kruA20 PHE 20 HA 0.04 0.10 0.36 -0.75 4.62 4.37 2kruA20 PHE 20 HB2 0.01 0.02 -0.01 -0.04 3.15 3.14 2kruA20 PHE 20 HB3 0.02 0.05 0.05 -0.04 3.06 3.13 2kruA20 PHE 20 HD2 0.04 0.02 0.01 -0.04 7.28 7.31 2kruA20 PHE 20 HE2 0.03 0.03 0.02 -0.04 7.38 7.42 2kruA20 PHE 20 HZ 0.02 0.03 0.02 -0.04 7.32 7.35 2kruA20 VAL 21 H 0.07 0.35 -0.34 -0.55 8.24 7.77 2kruA20 VAL 21 HA 0.00 0.18 0.87 -0.75 4.13 4.43 2kruA20 VAL 21 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 2kruA20 VAL 21 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 2kruA20 VAL 21 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 2kruA20 ARG 22 H -0.19 0.36 -0.33 -0.55 8.46 7.74 2kruA20 ARG 22 HA -0.11 0.11 0.29 -0.75 4.34 3.87 2kruA20 ARG 22 HB2 -0.40 0.03 0.05 -0.04 1.90 1.55 2kruA20 ARG 22 HB3 -0.62 -0.02 0.04 -0.04 1.80 1.16 2kruA20 ARG 22 HG2 -0.27 -0.10 -0.04 -0.04 1.67 1.22 2kruA20 ARG 22 HG3 -0.14 0.20 -0.02 -0.04 1.67 1.67 2kruA20 ARG 22 HD2 -0.23 -0.02 -0.03 -0.04 3.22 2.91 2kruA20 ARG 22 HD3 -0.33 -0.06 -0.06 -0.04 3.22 2.74 2kruA20 LYS 23 H -0.24 0.20 -0.17 -0.55 8.42 7.66 2kruA20 LYS 23 HA -0.20 0.10 0.50 -0.75 4.32 3.97 2kruA20 LYS 23 HB2 -0.12 0.03 0.05 -0.04 1.87 1.79 2kruA20 LYS 23 HB3 -0.10 0.03 -0.01 -0.04 1.79 1.67 2kruA20 LYS 23 HG2 -0.28 0.00 0.02 -0.04 1.46 1.16 2kruA20 LYS 23 HG3 -0.13 0.05 0.01 -0.04 1.46 1.35 2kruA20 LYS 23 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.34 2kruA20 LYS 23 HD3 -0.18 0.03 -0.02 -0.04 1.68 1.48 2kruA20 LYS 23 HE2 -0.11 -0.04 0.04 -0.04 2.99 2.84 2kruA20 LYS 23 HE3 -0.15 0.01 0.00 -0.04 2.99 2.81 2kruA20 LYS 24 H -0.07 0.07 -0.35 -0.55 8.42 7.53 2kruA20 LYS 24 HA -0.01 0.07 0.40 -0.75 4.32 4.03 2kruA20 LYS 24 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.93 2kruA20 LYS 24 HB3 -0.00 0.16 0.17 -0.04 1.79 2.07 2kruA20 LYS 24 HG2 0.01 0.02 -0.22 -0.04 1.46 1.23 2kruA20 LYS 24 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2kruA20 LYS 24 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2kruA20 LYS 24 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2kruA20 LYS 24 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2kruA20 LYS 24 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2kruA20 VAL 25 H -0.01 0.63 -0.10 -0.55 8.24 8.21 2kruA20 VAL 25 HA 0.06 0.06 0.42 -0.75 4.13 3.91 2kruA20 VAL 25 HB 0.07 0.10 0.11 -0.04 2.12 2.37 2kruA20 VAL 25 HG13 0.24 -0.01 -0.07 -0.04 0.97 1.09 2kruA20 VAL 25 HG23 0.04 0.07 0.03 -0.04 0.95 1.05 2kruA20 ARG 26 H -0.05 0.51 -0.21 -0.55 8.46 8.16 2kruA20 ARG 26 HA 0.11 -0.02 0.41 -0.75 4.34 4.09 2kruA20 ARG 26 HB2 -0.48 0.08 0.14 -0.04 1.90 1.60 2kruA20 ARG 26 HB3 -0.20 0.11 0.18 -0.04 1.80 1.86 2kruA20 ARG 26 HG2 -0.12 -0.03 -0.22 -0.04 1.67 1.26 2kruA20 ARG 26 HG3 -1.44 -0.06 0.01 -0.04 1.67 0.15 2kruA20 ARG 26 HD2 -0.27 0.02 -0.02 -0.04 3.22 2.91 2kruA20 ARG 26 HD3 -0.51 -0.01 -0.03 -0.04 3.22 2.63 2kruA20 LYS 27 H 0.02 0.64 -0.23 -0.55 8.42 8.30 2kruA20 LYS 27 HA 0.10 -0.03 0.38 -0.75 4.32 4.02 2kruA20 LYS 27 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 2kruA20 LYS 27 HB3 0.03 0.20 0.18 -0.04 1.79 2.16 2kruA20 LYS 27 HG2 0.05 0.02 -0.12 -0.04 1.46 1.37 2kruA20 LYS 27 HG3 0.05 -0.06 0.06 -0.04 1.46 1.47 2kruA20 LYS 27 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2kruA20 LYS 27 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2kruA20 LYS 27 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 2kruA20 LYS 27 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2kruA20 ASN 28 H 0.11 0.37 -0.43 -0.55 8.53 8.03 2kruA20 ASN 28 HA 0.09 0.06 0.46 -0.75 4.76 4.62 2kruA20 ASN 28 HB2 0.08 0.17 0.21 -0.04 2.88 3.30 2kruA20 ASN 28 HB3 0.05 -0.03 0.03 -0.04 2.79 2.80 2kruA20 ASN 28 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 2kruA20 ASN 28 HD22 0.02 -0.05 -0.10 -0.04 7.74 7.57 2kruA20 THR 29 H 0.27 0.55 -0.03 -0.55 8.28 8.53 2kruA20 THR 29 HA 0.19 0.04 0.45 -0.75 4.39 4.32 2kruA20 THR 29 HB 0.41 0.01 -0.07 -0.04 4.32 4.63 2kruA20 THR 29 HG23 0.07 -0.03 -0.04 -0.04 1.22 1.18 2kruA20 ASP 30 H 0.35 0.67 -0.16 -0.55 8.40 8.71 2kruA20 ASP 30 HA 0.23 -0.01 0.43 -0.75 4.63 4.52 2kruA20 ASP 30 HB2 0.33 0.12 0.07 -0.04 2.71 3.18 2kruA20 ASP 30 HB3 0.17 0.12 0.10 -0.04 2.70 3.05 2kruA20 ASN 31 H 0.15 0.50 -0.29 -0.55 8.53 8.34 2kruA20 ASN 31 HA 0.07 0.05 0.54 -0.75 4.76 4.67 2kruA20 ASN 31 HB2 0.10 0.18 0.17 -0.04 2.88 3.29 2kruA20 ASN 31 HB3 0.08 -0.03 0.04 -0.04 2.79 2.84 2kruA20 ASN 31 HD21 0.09 0.63 0.17 -0.04 7.03 7.88 2kruA20 ASN 31 HD22 0.06 -0.10 0.01 -0.04 7.74 7.68 2kruA20 TYR 32 H 0.21 0.22 -0.39 -0.55 8.29 7.78 2kruA20 TYR 32 HA 0.03 0.09 0.54 -0.75 4.56 4.46 2kruA20 TYR 32 HB2 0.05 0.10 0.11 -0.04 3.06 3.27 2kruA20 TYR 32 HB3 0.01 0.02 0.27 -0.04 2.98 3.24 2kruA20 TYR 32 HD2 0.01 0.01 -0.04 -0.04 7.15 7.08 2kruA20 TYR 32 HE2 -0.30 -0.02 -0.03 -0.04 6.85 6.47 2kruA20 ALA 33 H 0.11 0.85 0.06 -0.55 8.40 8.87 2kruA20 ALA 33 HA -0.21 -0.03 0.44 -0.75 4.34 3.79 2kruA20 ALA 33 HB3 -0.05 0.07 0.05 -0.04 1.41 1.44 2kruA20 ARG 34 H 0.00 0.33 -0.45 -0.55 8.46 7.79 2kruA20 ARG 34 HA -0.02 0.02 0.39 -0.75 4.34 3.97 2kruA20 ARG 34 HB2 0.03 0.26 0.27 -0.04 1.90 2.41 2kruA20 ARG 34 HB3 0.01 0.04 -0.05 -0.04 1.80 1.75 2kruA20 ARG 34 HG2 0.03 -0.05 -0.00 -0.04 1.67 1.61 2kruA20 ARG 34 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2kruA20 ARG 34 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 2kruA20 ARG 34 HD3 0.05 0.06 0.01 -0.04 3.22 3.29 2kruA20 GLU 35 H -0.08 0.29 -0.49 -0.55 8.60 7.78 2kruA20 GLU 35 HA -0.05 0.04 0.46 -0.75 4.29 3.99 2kruA20 GLU 35 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 2kruA20 GLU 35 HB3 -0.18 0.11 0.24 -0.04 1.99 2.12 2kruA20 GLU 35 HG2 -0.10 -0.01 -0.18 -0.04 2.34 2.00 2kruA20 GLU 35 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 2kruA20 ILE 36 H -0.28 0.45 -0.02 -0.55 8.25 7.84 2kruA20 ILE 36 HA -0.16 0.09 0.49 -0.75 4.18 3.85 2kruA20 ILE 36 HB -0.20 -0.04 0.07 -0.04 1.89 1.68 2kruA20 ILE 36 HG12 -0.43 0.22 0.20 -0.04 1.49 1.43 2kruA20 ILE 36 HG13 -0.20 -0.08 -0.04 -0.04 1.21 0.85 2kruA20 ILE 36 HG23 -0.47 0.01 0.01 -0.04 0.93 0.43 2kruA20 ILE 36 HD13 -0.33 -0.04 -0.04 -0.04 0.88 0.44 2kruA20 GLY 37 H -0.12 0.34 -0.38 -0.55 8.43 7.73 2kruA20 GLY 37 HA2 -0.05 0.05 0.19 -0.51 4.01 3.69 2kruA20 GLY 37 HA3 -0.06 0.10 0.53 -0.51 4.01 4.07 2kruA20 GLU 38 H -0.10 0.39 0.07 -0.55 8.60 8.41 2kruA20 GLU 38 HA -0.05 0.22 0.83 -0.75 4.29 4.53 2kruA20 GLU 38 HB2 -0.09 -0.06 0.12 -0.04 2.09 2.02 2kruA20 GLU 38 HB3 -0.07 -0.04 0.06 -0.04 1.99 1.90 2kruA20 GLU 38 HG2 -0.10 0.04 -0.22 -0.04 2.34 2.02 2kruA20 GLU 38 HG3 -0.07 -0.08 -0.02 -0.04 2.34 2.12 2kruA20 PRO 39 HA -0.02 0.09 0.34 -0.51 4.44 4.34 2kruA20 PRO 39 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 2kruA20 PRO 39 HB3 -0.01 0.04 0.03 -0.04 2.02 2.03 2kruA20 PRO 39 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.95 2kruA20 PRO 39 HG3 -0.02 0.11 0.06 -0.04 2.03 2.14 2kruA20 PRO 39 HD2 -0.04 0.01 0.23 -0.04 3.68 3.85 2kruA20 PRO 39 HD3 -0.03 0.37 0.27 -0.04 3.65 4.21 2kruA20 VAL 40 H -0.06 0.14 -0.29 -0.55 8.24 7.48 2kruA20 VAL 40 HA -0.07 0.20 1.07 -0.75 4.13 4.56 2kruA20 VAL 40 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 2kruA20 VAL 40 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.69 2kruA20 VAL 40 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 2kruA20 VAL 41 H -0.26 0.81 0.18 -0.55 8.24 8.42 2kruA20 VAL 41 HA -0.27 0.08 0.82 -0.75 4.13 4.01 2kruA20 VAL 41 HB -1.37 -0.06 0.16 -0.04 2.12 0.81 2kruA20 VAL 41 HG13 -1.12 -0.01 -0.11 -0.04 0.97 -0.31 2kruA20 VAL 41 HG23 -0.63 0.03 -0.19 -0.04 0.95 0.12 2kruA20 THR 42 H -0.12 0.20 0.16 -0.55 8.28 7.98 2kruA20 THR 42 HA -0.06 0.14 0.82 -0.75 4.39 4.53 2kruA20 THR 42 HB -0.02 -0.12 0.22 -0.04 4.32 4.36 2kruA20 THR 42 HG23 -0.04 0.06 -0.10 -0.04 1.22 1.10 2kruA20 ALA 43 H -0.00 0.18 0.11 -0.55 8.40 8.15 2kruA20 ALA 43 HA 0.06 0.17 0.37 -0.75 4.34 4.19 2kruA20 ALA 43 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 2kruA20 ASP 44 H 0.01 0.04 -0.18 -0.55 8.40 7.72 2kruA20 ASP 44 HA 0.03 0.15 0.38 -0.75 4.63 4.44 2kruA20 ASP 44 HB2 0.00 -0.08 0.09 -0.04 2.71 2.69 2kruA20 ASP 44 HB3 0.02 0.11 -0.01 -0.04 2.70 2.78 2kruA20 VAL 45 H 0.00 -0.03 -0.19 -0.55 8.24 7.47 2kruA20 VAL 45 HA 0.13 0.13 0.29 -0.75 4.13 3.92 2kruA20 VAL 45 HB -0.08 -0.06 0.18 -0.04 2.12 2.12 2kruA20 VAL 45 HG13 0.09 0.04 -0.07 -0.04 0.97 0.98 2kruA20 VAL 45 HG23 -0.04 0.07 0.15 -0.04 0.95 1.10 2kruA20 PHE 46 H 0.09 0.46 -0.19 -0.55 8.34 8.14 2kruA20 PHE 46 HA -0.09 0.05 0.32 -0.75 4.62 4.14 2kruA20 PHE 46 HB2 -0.12 -0.04 0.02 -0.04 3.15 2.97 2kruA20 PHE 46 HB3 -0.01 0.04 0.03 -0.04 3.06 3.08 2kruA20 PHE 46 HD2 0.12 -0.02 -0.12 -0.04 7.28 7.22 2kruA20 PHE 46 HE2 0.19 0.05 -0.17 -0.04 7.38 7.42 2kruA20 PHE 46 HZ 0.09 0.03 -0.09 -0.04 7.32 7.31 2kruA20 ARG 47 H 0.10 0.38 -0.31 -0.55 8.46 8.07 2kruA20 ARG 47 HA 0.00 0.06 0.41 -0.75 4.34 4.06 2kruA20 ARG 47 HB2 0.09 0.06 0.14 -0.04 1.90 2.14 2kruA20 ARG 47 HB3 0.04 0.04 0.17 -0.04 1.80 2.01 2kruA20 ARG 47 HG2 0.03 0.00 -0.19 -0.04 1.67 1.47 2kruA20 ARG 47 HG3 0.07 -0.00 0.02 -0.04 1.67 1.72 2kruA20 ARG 47 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 2kruA20 ARG 47 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.21 2kruA20 LYS 48 H -0.03 0.53 -0.07 -0.55 8.42 8.31 2kruA20 LYS 48 HA -0.03 0.04 0.40 -0.75 4.32 3.97 2kruA20 LYS 48 HB2 0.06 0.07 0.09 -0.04 1.87 2.05 2kruA20 LYS 48 HB3 0.06 -0.02 0.03 -0.04 1.79 1.82 2kruA20 LYS 48 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 2kruA20 LYS 48 HG3 0.03 0.22 0.13 -0.04 1.46 1.80 2kruA20 LYS 48 HD2 0.04 -0.06 -0.04 -0.04 1.69 1.59 2kruA20 LYS 48 HD3 0.09 -0.03 -0.09 -0.04 1.68 1.61 2kruA20 LYS 48 HE2 0.10 0.02 -0.02 -0.04 2.99 3.05 2kruA20 LYS 48 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2kruA20 ALA 49 H -0.36 0.43 -0.32 -0.55 8.40 7.60 2kruA20 ALA 49 HA -1.25 0.01 0.33 -0.75 4.34 2.68 2kruA20 ALA 49 HB3 -0.58 0.05 0.07 -0.04 1.41 0.91 2kruA20 LYS 50 H -0.35 0.44 -0.29 -0.55 8.42 7.66 2kruA20 LYS 50 HA -0.23 -0.03 0.17 -0.75 4.32 3.48 2kruA20 LYS 50 HB2 -0.13 0.13 0.08 -0.04 1.87 1.91 2kruA20 LYS 50 HB3 -0.14 -0.00 0.00 -0.04 1.79 1.61 2kruA20 LYS 50 HG2 -0.50 -0.10 0.02 -0.04 1.46 0.84 2kruA20 LYS 50 HG3 -0.60 0.39 0.15 -0.04 1.46 1.35 2kruA20 LYS 50 HD2 -0.13 -0.05 -0.06 -0.04 1.69 1.41 2kruA20 LYS 50 HD3 -0.06 0.00 0.00 -0.04 1.68 1.59 2kruA20 LYS 50 HE2 -0.09 0.08 0.03 -0.04 2.99 2.97 2kruA20 LYS 50 HE3 -0.08 -0.08 0.00 -0.04 2.99 2.79 2kruA20 GLU 51 H -0.09 0.26 -0.39 -0.55 8.60 7.83 2kruA20 GLU 51 HA 0.05 0.15 0.51 -0.75 4.29 4.24 2kruA20 GLU 51 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 2kruA20 GLU 51 HB3 0.01 0.07 0.11 -0.04 1.99 2.15 2kruA20 GLU 51 HG2 0.03 0.02 -0.18 -0.04 2.34 2.16 2kruA20 GLU 51 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 2kruA20 HIS 52 H -0.01 0.46 -0.02 -0.55 8.41 8.29 2kruA20 HIS 52 HA 0.00 0.04 0.39 -0.75 4.63 4.31 2kruA20 HIS 52 HB2 0.04 -0.02 0.09 -0.04 3.26 3.33 2kruA20 HIS 52 HB3 -0.14 0.01 0.10 -0.04 3.20 3.13 2kruA20 HIS 52 HD2 0.26 -0.00 -0.15 -0.04 6.97 7.03 2kruA20 HIS 52 HE1 0.06 -0.02 0.00 -0.04 7.75 7.75 2kruA20 LEU 53 H -0.07 0.76 -0.16 -0.55 8.37 8.35 2kruA20 LEU 53 HA -0.05 0.09 0.55 -0.75 4.35 4.19 2kruA20 LEU 53 HB2 -0.08 0.04 -0.06 -0.04 1.64 1.49 2kruA20 LEU 53 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.63 2kruA20 LEU 53 HG -0.11 0.08 0.03 -0.04 1.64 1.60 2kruA20 LEU 53 HD13 -0.06 -0.04 -0.23 -0.04 0.93 0.56 2kruA20 LEU 53 HD23 0.17 -0.00 -0.05 -0.04 0.89 0.96 2kruA20 GLY 54 H -0.04 0.26 -0.96 -0.55 8.43 7.14 2kruA20 GLY 54 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2kruA20 GLY 54 HA3 -0.02 0.05 0.49 -0.51 4.01 4.02 2kruA20 GLY 55 H -0.04 0.46 -0.33 -0.55 8.43 7.98 2kruA20 GLY 55 HA2 -0.07 -0.06 0.28 -0.51 4.01 3.65 2kruA20 GLY 55 HA3 -0.12 0.08 0.43 -0.51 4.01 3.90 2kruA20 LEU 56 H -0.25 0.08 0.19 -0.55 8.37 7.84 2kruA20 LEU 56 HA -0.00 0.12 0.39 -0.75 4.35 4.10 2kruA20 LEU 56 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 2kruA20 LEU 56 HB3 -0.02 0.22 -0.10 -0.04 1.64 1.70 2kruA20 LEU 56 HG -0.04 0.01 -0.17 -0.04 1.64 1.40 2kruA20 LEU 56 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2kruA20 LEU 56 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 2kruA20 GLU 57 H -0.19 0.04 0.20 -0.55 8.60 8.10 2kruA20 GLU 57 HA -0.06 0.16 0.86 -0.75 4.29 4.49 2kruA20 GLU 57 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 2kruA20 GLU 57 HB3 -0.03 0.05 0.06 -0.04 1.99 2.03 2kruA20 GLU 57 HG2 0.01 0.03 0.06 -0.04 2.34 2.39 2kruA20 GLU 57 HG3 0.02 0.10 0.03 -0.04 2.34 2.45 2kruA20 HIS 58 H 0.10 0.11 0.16 -0.55 8.41 8.23 2kruA20 HIS 58 HA 0.08 0.24 0.76 -0.75 4.63 4.94 2kruA20 HIS 58 HB2 0.06 -0.01 -0.01 -0.04 3.26 3.26 2kruA20 HIS 58 HB3 0.07 -0.01 0.11 -0.04 3.20 3.32 2kruA20 HIS 58 HD2 0.03 0.06 -0.17 -0.04 6.97 6.84 2kruA20 HIS 58 HE1 -0.01 0.18 -0.08 -0.04 7.75 7.80 2kruA20 HIS 59 H 0.19 0.05 0.01 -0.55 8.41 8.12 2kruA20 HIS 59 HA 0.12 -0.02 0.35 -0.75 4.63 4.33 2kruA20 HIS 59 HB2 0.04 -0.04 0.11 -0.04 3.26 3.33 2kruA20 HIS 59 HB3 0.04 0.07 0.12 -0.04 3.20 3.38 2kruA20 HIS 59 HD2 0.03 -0.03 -0.04 -0.04 6.97 6.89 2kruA20 HIS 59 HE1 -0.14 0.02 -0.06 -0.04 7.75 7.52 2kruA20 HIS 60 H 0.15 0.09 0.22 -0.55 8.41 8.33 2kruA20 HIS 60 HA 0.04 0.18 0.63 -0.75 4.63 4.73 2kruA20 HIS 60 HB2 0.08 0.13 0.16 -0.04 3.26 3.60 2kruA20 HIS 60 HB3 0.06 -0.27 0.23 -0.04 3.20 3.17 2kruA20 HIS 60 HD2 0.05 0.06 -0.00 -0.04 6.97 7.03 2kruA20 HIS 60 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 2kruA20 HIS 61 H 0.16 0.03 0.05 -0.55 8.41 8.11 2kruA20 HIS 61 HA -0.24 0.12 0.29 -0.75 4.63 4.04 2kruA20 HIS 61 HB2 -0.10 -0.02 -0.36 -0.04 3.26 2.75 2kruA20 HIS 61 HB3 0.02 -0.06 -0.10 -0.04 3.20 3.01 2kruA20 HIS 61 HD2 0.02 0.01 -0.07 -0.04 6.97 6.88 2kruA20 HIS 61 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2kruA20 HIS 62 H 0.20 0.09 0.11 -0.55 8.41 8.25 2kruA20 HIS 62 HA 0.09 -0.00 0.36 -0.75 4.63 4.33 2kruA20 HIS 62 HB2 0.06 0.10 -0.25 -0.04 3.26 3.14 2kruA20 HIS 62 HB3 0.05 0.05 0.23 -0.04 3.20 3.49 2kruA20 HIS 62 HD2 0.06 -0.19 0.02 -0.04 6.97 6.81 2kruA20 HIS 62 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 2kruA20 HIS 63 H 0.17 0.03 -0.10 -0.55 8.41 7.96 2kruA20 HIS 63 HA 0.07 0.09 0.07 -0.75 4.63 4.10 2kruA20 HIS 63 HB2 0.11 0.36 0.05 -0.04 3.26 3.74 2kruA20 HIS 63 HB3 0.12 -0.03 -0.09 -0.04 3.20 3.16 2kruA20 HIS 63 HD2 0.04 -0.04 0.03 -0.04 6.97 6.95 2kruA20 HIS 63 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75