============================================================================= 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 1.743 -3.026 -2.822 -99.200 -91.000 TRP6 6 1.020 1.350 -0.827 -2.071 -99.200 -91.000 PHE 19 1.000 12.423 9.288 -7.219 -99.200 -91.000 PHE 20 1.000 13.195 11.706 -3.861 -99.200 -91.000 TYR 32 0.840 -2.148 -1.602 7.480 -99.200 -91.000 PHE 46 1.000 -1.924 3.512 -0.928 -99.200 -91.000 HIS 52 0.900 -2.322 0.644 11.731 -99.200 -91.000 HIS 58 0.900 -0.947 15.412 14.141 -99.200 -91.000 HIS 59 0.900 -0.178 18.632 7.069 -99.200 -91.000 HIS 60 0.900 -6.445 13.417 11.026 -99.200 -91.000 HIS 61 0.900 -7.183 19.604 6.472 -99.200 -91.000 HIS 62 0.900 -15.110 19.624 11.451 -99.200 -91.000 HIS 63 0.900 -15.766 15.252 12.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA15 MET 1 HA 0.02 -0.14 0.24 -0.75 4.52 3.89 2kruA15 MET 1 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2kruA15 MET 1 HB3 0.03 0.19 0.03 -0.04 2.03 2.24 2kruA15 MET 1 HG2 0.02 -0.03 0.04 -0.04 2.63 2.62 2kruA15 MET 1 HG3 0.02 -0.02 0.05 -0.04 2.56 2.56 2kruA15 MET 1 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 2kruA15 GLY 2 H 0.03 0.06 0.12 -0.55 8.43 8.09 2kruA15 GLY 2 HA2 0.03 0.17 0.65 -0.51 4.01 4.34 2kruA15 GLY 2 HA3 0.03 -0.04 0.32 -0.51 4.01 3.81 2kruA15 GLU 3 H 0.05 0.01 -0.02 -0.55 8.60 8.09 2kruA15 GLU 3 HA 0.10 0.21 0.84 -0.75 4.29 4.69 2kruA15 GLU 3 HB2 0.06 -0.01 0.02 -0.04 2.09 2.11 2kruA15 GLU 3 HB3 0.10 -0.02 0.09 -0.04 1.99 2.13 2kruA15 GLU 3 HG2 0.06 0.04 -0.06 -0.04 2.34 2.34 2kruA15 GLU 3 HG3 0.04 -0.09 -0.33 -0.04 2.34 1.92 2kruA15 LEU 4 H 0.23 0.05 0.11 -0.55 8.37 8.22 2kruA15 LEU 4 HA 0.09 0.28 0.81 -0.75 4.35 4.78 2kruA15 LEU 4 HB2 0.13 -0.10 -0.02 -0.04 1.64 1.62 2kruA15 LEU 4 HB3 0.04 0.09 0.03 -0.04 1.64 1.76 2kruA15 LEU 4 HG 0.08 -0.02 -0.14 -0.04 1.64 1.53 2kruA15 LEU 4 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2kruA15 LEU 4 HD23 0.03 0.04 -0.07 -0.04 0.89 0.84 2kruA15 SER 5 H 0.07 0.53 0.25 -0.55 8.46 8.76 2kruA15 SER 5 HA 0.16 0.13 0.66 -0.75 4.49 4.69 2kruA15 SER 5 HB2 0.04 -0.06 0.25 -0.04 3.95 4.13 2kruA15 SER 5 HB3 0.06 0.01 0.03 -0.04 3.93 3.98 2kruA15 TRP 6 H 0.42 0.26 0.21 -0.55 7.97 8.31 2kruA15 TRP 6 HA -0.00 0.15 0.84 -0.75 4.62 4.86 2kruA15 TRP 6 HB2 -0.02 0.02 0.12 -0.04 3.23 3.32 2kruA15 TRP 6 HB3 -0.05 -0.02 0.00 -0.04 3.23 3.12 2kruA15 TRP 6 HD1 0.01 0.18 -0.22 -0.04 7.22 7.16 2kruA15 TRP 6 HE1 0.05 0.01 -0.07 -0.04 10.20 10.14 2kruA15 TRP 6 HE3 -0.17 -0.10 -0.17 -0.04 7.59 7.11 2kruA15 TRP 6 HZ2 0.11 0.21 0.13 -0.04 7.44 7.85 2kruA15 TRP 6 HZ3 -0.48 0.02 -0.11 -0.04 7.13 6.53 2kruA15 TRP 6 HH2 0.32 0.04 -0.13 -0.04 7.19 7.38 2kruA15 THR 7 H 0.03 0.60 0.33 -0.55 8.28 8.69 2kruA15 THR 7 HA 0.06 0.25 0.69 -0.75 4.39 4.63 2kruA15 THR 7 HB 0.02 -0.07 0.19 -0.04 4.32 4.41 2kruA15 THR 7 HG23 -0.00 0.07 -0.07 -0.04 1.22 1.17 2kruA15 ALA 8 H 0.03 0.24 0.17 -0.55 8.40 8.30 2kruA15 ALA 8 HA 0.03 0.14 0.39 -0.75 4.34 4.14 2kruA15 ALA 8 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2kruA15 GLU 9 H 0.02 0.03 -0.27 -0.55 8.60 7.83 2kruA15 GLU 9 HA 0.01 0.17 0.46 -0.75 4.29 4.17 2kruA15 GLU 9 HB2 0.00 -0.14 0.08 -0.04 2.09 1.99 2kruA15 GLU 9 HB3 0.01 0.08 0.08 -0.04 1.99 2.12 2kruA15 GLU 9 HG2 0.01 0.13 0.06 -0.04 2.34 2.51 2kruA15 GLU 9 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 2kruA15 ALA 10 H 0.01 0.10 -0.24 -0.55 8.40 7.72 2kruA15 ALA 10 HA -0.23 0.08 0.36 -0.75 4.34 3.80 2kruA15 ALA 10 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.33 2kruA15 GLU 11 H 0.08 0.60 -0.08 -0.55 8.60 8.65 2kruA15 GLU 11 HA -0.02 0.05 0.31 -0.75 4.29 3.88 2kruA15 GLU 11 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 2kruA15 GLU 11 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 2kruA15 GLU 11 HG2 0.15 0.03 -0.16 -0.04 2.34 2.32 2kruA15 GLU 11 HG3 0.04 0.01 -0.14 -0.04 2.34 2.21 2kruA15 LYS 12 H -0.01 0.37 -0.52 -0.55 8.42 7.70 2kruA15 LYS 12 HA -0.00 0.06 0.44 -0.75 4.32 4.06 2kruA15 LYS 12 HB2 0.00 0.15 0.17 -0.04 1.87 2.15 2kruA15 LYS 12 HB3 0.00 0.10 0.17 -0.04 1.79 2.02 2kruA15 LYS 12 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.39 2kruA15 LYS 12 HG3 0.01 -0.00 -0.12 -0.04 1.46 1.31 2kruA15 LYS 12 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2kruA15 LYS 12 HD3 0.00 0.01 0.06 -0.04 1.68 1.70 2kruA15 LYS 12 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 2kruA15 LYS 12 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 2kruA15 MET 13 H -0.05 0.35 -0.10 -0.55 8.47 8.13 2kruA15 MET 13 HA 0.05 0.09 0.44 -0.75 4.52 4.34 2kruA15 MET 13 HB2 -0.09 0.04 0.14 -0.04 2.15 2.19 2kruA15 MET 13 HB3 0.22 -0.00 0.04 -0.04 2.03 2.25 2kruA15 MET 13 HG2 0.09 0.00 0.02 -0.04 2.63 2.70 2kruA15 MET 13 HG3 0.04 0.08 0.10 -0.04 2.56 2.74 2kruA15 MET 13 HE3 0.10 0.01 -0.08 -0.04 2.10 2.09 2kruA15 LEU 14 H -0.14 0.60 -0.14 -0.55 8.37 8.14 2kruA15 LEU 14 HA 0.07 0.06 0.50 -0.75 4.35 4.23 2kruA15 LEU 14 HB2 -0.22 0.00 0.02 -0.04 1.64 1.40 2kruA15 LEU 14 HB3 -0.12 0.02 -0.00 -0.04 1.64 1.50 2kruA15 LEU 14 HG -0.08 0.04 -0.00 -0.04 1.64 1.55 2kruA15 LEU 14 HD13 0.19 -0.01 0.03 -0.04 0.93 1.10 2kruA15 LEU 14 HD23 -0.53 -0.01 -0.06 -0.04 0.89 0.25 2kruA15 GLY 15 H -0.02 0.25 -0.61 -0.55 8.43 7.51 2kruA15 GLY 15 HA2 -0.01 0.03 0.44 -0.51 4.01 3.96 2kruA15 GLY 15 HA3 -0.00 0.07 0.30 -0.51 4.01 3.87 2kruA15 LYS 16 H 0.03 0.25 -0.53 -0.55 8.42 7.61 2kruA15 LYS 16 HA 0.04 0.07 0.55 -0.75 4.32 4.23 2kruA15 LYS 16 HB2 0.07 0.17 0.06 -0.04 1.87 2.12 2kruA15 LYS 16 HB3 0.05 -0.07 0.08 -0.04 1.79 1.80 2kruA15 LYS 16 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 2kruA15 LYS 16 HG3 0.04 0.12 0.07 -0.04 1.46 1.64 2kruA15 LYS 16 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 2kruA15 LYS 16 HD3 0.06 0.01 0.05 -0.04 1.68 1.76 2kruA15 LYS 16 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 2kruA15 LYS 16 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 2kruA15 VAL 17 H 0.05 0.20 -0.57 -0.55 8.24 7.38 2kruA15 VAL 17 HA 0.07 0.08 0.53 -0.75 4.13 4.05 2kruA15 VAL 17 HB 0.08 0.19 0.17 -0.04 2.12 2.52 2kruA15 VAL 17 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 2kruA15 VAL 17 HG23 0.17 0.02 0.01 -0.04 0.95 1.10 2kruA15 PRO 18 HA 0.09 0.11 0.41 -0.51 4.44 4.54 2kruA15 PRO 18 HB2 0.08 -0.20 0.09 -0.04 2.28 2.20 2kruA15 PRO 18 HB3 0.09 0.05 0.13 -0.04 2.02 2.26 2kruA15 PRO 18 HG2 0.05 0.01 0.12 -0.04 2.03 2.17 2kruA15 PRO 18 HG3 0.07 0.13 0.12 -0.04 2.03 2.31 2kruA15 PRO 18 HD2 0.05 0.00 0.21 -0.04 3.68 3.91 2kruA15 PRO 18 HD3 0.06 0.39 0.34 -0.04 3.65 4.39 2kruA15 PHE 19 H 0.21 0.21 0.19 -0.55 8.34 8.39 2kruA15 PHE 19 HA -0.08 0.11 0.27 -0.75 4.62 4.17 2kruA15 PHE 19 HB2 -0.17 0.03 0.09 -0.04 3.15 3.06 2kruA15 PHE 19 HB3 -0.14 0.08 0.15 -0.04 3.06 3.11 2kruA15 PHE 19 HD2 -0.25 0.02 -0.02 -0.04 7.28 6.99 2kruA15 PHE 19 HE2 -0.37 0.03 0.00 -0.04 7.38 7.00 2kruA15 PHE 19 HZ -0.44 0.03 0.00 -0.04 7.32 6.87 2kruA15 PHE 20 H -0.86 0.05 -0.42 -0.55 8.34 6.55 2kruA15 PHE 20 HA -0.24 0.11 0.47 -0.75 4.62 4.21 2kruA15 PHE 20 HB2 -0.26 -0.09 0.11 -0.04 3.15 2.87 2kruA15 PHE 20 HB3 -0.18 0.07 0.01 -0.04 3.06 2.92 2kruA15 PHE 20 HD2 -0.32 -0.00 0.03 -0.04 7.28 6.95 2kruA15 PHE 20 HE2 -0.12 0.03 0.01 -0.04 7.38 7.26 2kruA15 PHE 20 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 2kruA15 VAL 21 H 0.07 0.19 -0.03 -0.55 8.24 7.93 2kruA15 VAL 21 HA 0.05 0.10 0.44 -0.75 4.13 3.96 2kruA15 VAL 21 HB 0.04 0.00 0.09 -0.04 2.12 2.21 2kruA15 VAL 21 HG13 0.02 0.00 0.01 -0.04 0.97 0.95 2kruA15 VAL 21 HG23 0.05 0.02 -0.04 -0.04 0.95 0.93 2kruA15 ARG 22 H 0.02 0.45 -0.40 -0.55 8.46 7.97 2kruA15 ARG 22 HA 0.04 0.04 0.38 -0.75 4.34 4.04 2kruA15 ARG 22 HB2 0.02 0.26 -0.34 -0.04 1.90 1.81 2kruA15 ARG 22 HB3 0.01 -0.05 -0.01 -0.04 1.80 1.71 2kruA15 ARG 22 HG2 -0.11 -0.10 -0.25 -0.04 1.67 1.16 2kruA15 ARG 22 HG3 -0.06 0.02 -0.02 -0.04 1.67 1.57 2kruA15 ARG 22 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.02 2kruA15 ARG 22 HD3 -0.10 -0.07 -0.09 -0.04 3.22 2.92 2kruA15 LYS 23 H 0.01 0.47 -0.20 -0.55 8.42 8.15 2kruA15 LYS 23 HA -0.05 0.02 0.44 -0.75 4.32 3.97 2kruA15 LYS 23 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 2kruA15 LYS 23 HB3 0.02 0.16 0.15 -0.04 1.79 2.08 2kruA15 LYS 23 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.23 2kruA15 LYS 23 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 2kruA15 LYS 23 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 2kruA15 LYS 23 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2kruA15 LYS 23 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 2kruA15 LYS 23 HE3 0.03 0.05 0.05 -0.04 2.99 3.08 2kruA15 LYS 24 H 0.03 0.19 -0.37 -0.55 8.42 7.72 2kruA15 LYS 24 HA 0.04 0.05 0.34 -0.75 4.32 4.01 2kruA15 LYS 24 HB2 0.04 0.03 0.11 -0.04 1.87 2.00 2kruA15 LYS 24 HB3 0.04 0.12 0.15 -0.04 1.79 2.06 2kruA15 LYS 24 HG2 0.04 0.01 -0.15 -0.04 1.46 1.32 2kruA15 LYS 24 HG3 0.04 -0.00 0.03 -0.04 1.46 1.48 2kruA15 LYS 24 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2kruA15 LYS 24 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.63 2kruA15 LYS 24 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2kruA15 LYS 24 HE3 0.02 0.02 -0.04 -0.04 2.99 2.96 2kruA15 VAL 25 H 0.06 0.63 -0.14 -0.55 8.24 8.24 2kruA15 VAL 25 HA 0.12 0.06 0.44 -0.75 4.13 3.99 2kruA15 VAL 25 HB 0.16 0.07 0.13 -0.04 2.12 2.45 2kruA15 VAL 25 HG13 0.33 -0.02 -0.12 -0.04 0.97 1.13 2kruA15 VAL 25 HG23 0.09 0.06 0.00 -0.04 0.95 1.06 2kruA15 ARG 26 H 0.03 0.73 -0.08 -0.55 8.46 8.58 2kruA15 ARG 26 HA 0.12 -0.02 0.32 -0.75 4.34 4.00 2kruA15 ARG 26 HB2 -0.45 0.08 0.10 -0.04 1.90 1.58 2kruA15 ARG 26 HB3 -0.17 0.05 0.17 -0.04 1.80 1.82 2kruA15 ARG 26 HG2 -0.25 -0.02 -0.21 -0.04 1.67 1.15 2kruA15 ARG 26 HG3 -1.65 -0.06 0.00 -0.04 1.67 -0.08 2kruA15 ARG 26 HD2 -0.28 0.03 -0.02 -0.04 3.22 2.90 2kruA15 ARG 26 HD3 -0.51 -0.02 -0.03 -0.04 3.22 2.62 2kruA15 LYS 27 H 0.05 0.54 -0.10 -0.55 8.42 8.36 2kruA15 LYS 27 HA 0.14 -0.00 0.37 -0.75 4.32 4.07 2kruA15 LYS 27 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 2kruA15 LYS 27 HB3 0.06 0.14 0.09 -0.04 1.79 2.04 2kruA15 LYS 27 HG2 0.07 0.02 -0.13 -0.04 1.46 1.38 2kruA15 LYS 27 HG3 0.07 -0.03 0.08 -0.04 1.46 1.55 2kruA15 LYS 27 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 2kruA15 LYS 27 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 2kruA15 LYS 27 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2kruA15 LYS 27 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2kruA15 ASN 28 H 0.15 0.27 -0.58 -0.55 8.53 7.82 2kruA15 ASN 28 HA 0.11 0.05 0.42 -0.75 4.76 4.59 2kruA15 ASN 28 HB2 0.09 0.24 0.19 -0.04 2.88 3.36 2kruA15 ASN 28 HB3 0.11 0.07 0.17 -0.04 2.79 3.10 2kruA15 ASN 28 HD21 0.05 0.02 -0.02 -0.04 7.03 7.04 2kruA15 ASN 28 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 2kruA15 THR 29 H 0.31 0.63 -0.08 -0.55 8.28 8.58 2kruA15 THR 29 HA 0.21 0.04 0.49 -0.75 4.39 4.38 2kruA15 THR 29 HB 0.54 0.05 0.02 -0.04 4.32 4.89 2kruA15 THR 29 HG23 -0.03 -0.04 -0.05 -0.04 1.22 1.05 2kruA15 ASP 30 H 0.38 0.66 -0.06 -0.55 8.40 8.84 2kruA15 ASP 30 HA 0.21 -0.04 0.46 -0.75 4.63 4.51 2kruA15 ASP 30 HB2 0.20 0.14 0.21 -0.04 2.71 3.22 2kruA15 ASP 30 HB3 0.17 0.07 0.06 -0.04 2.70 2.96 2kruA15 ASN 31 H 0.15 0.52 -0.26 -0.55 8.53 8.38 2kruA15 ASN 31 HA 0.06 0.09 0.57 -0.75 4.76 4.72 2kruA15 ASN 31 HB2 0.10 0.14 0.15 -0.04 2.88 3.22 2kruA15 ASN 31 HB3 0.06 -0.04 0.05 -0.04 2.79 2.82 2kruA15 ASN 31 HD21 0.09 0.58 0.16 -0.04 7.03 7.82 2kruA15 ASN 31 HD22 0.06 -0.07 0.03 -0.04 7.74 7.71 2kruA15 TYR 32 H 0.18 0.16 -0.41 -0.55 8.29 7.67 2kruA15 TYR 32 HA -0.07 0.07 0.47 -0.75 4.56 4.28 2kruA15 TYR 32 HB2 -0.04 0.12 0.11 -0.04 3.06 3.21 2kruA15 TYR 32 HB3 -0.04 -0.02 0.28 -0.04 2.98 3.16 2kruA15 TYR 32 HD2 -0.23 0.01 -0.04 -0.04 7.15 6.85 2kruA15 TYR 32 HE2 -0.67 0.01 -0.07 -0.04 6.85 6.08 2kruA15 ALA 33 H 0.04 0.84 0.00 -0.55 8.40 8.73 2kruA15 ALA 33 HA -0.29 -0.02 0.43 -0.75 4.34 3.71 2kruA15 ALA 33 HB3 -0.09 0.02 0.03 -0.04 1.41 1.34 2kruA15 ARG 34 H -0.03 0.31 -0.45 -0.55 8.46 7.73 2kruA15 ARG 34 HA -0.04 0.01 0.38 -0.75 4.34 3.93 2kruA15 ARG 34 HB2 -0.00 0.14 0.11 -0.04 1.90 2.11 2kruA15 ARG 34 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.71 2kruA15 ARG 34 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.56 2kruA15 ARG 34 HG3 0.02 0.22 0.09 -0.04 1.67 1.96 2kruA15 ARG 34 HD2 0.04 0.04 -0.09 -0.04 3.22 3.16 2kruA15 ARG 34 HD3 0.04 -0.05 -0.04 -0.04 3.22 3.12 2kruA15 GLU 35 H -0.12 0.30 -0.50 -0.55 8.60 7.73 2kruA15 GLU 35 HA -0.06 0.05 0.42 -0.75 4.29 3.94 2kruA15 GLU 35 HB2 -0.07 0.10 0.18 -0.04 2.09 2.26 2kruA15 GLU 35 HB3 -0.25 0.11 0.19 -0.04 1.99 1.99 2kruA15 GLU 35 HG2 -0.04 -0.03 0.07 -0.04 2.34 2.30 2kruA15 GLU 35 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 2kruA15 ILE 36 H -0.30 0.35 -0.10 -0.55 8.25 7.65 2kruA15 ILE 36 HA -0.14 0.10 0.48 -0.75 4.18 3.86 2kruA15 ILE 36 HB -0.17 -0.05 0.09 -0.04 1.89 1.72 2kruA15 ILE 36 HG12 -0.41 0.11 0.17 -0.04 1.49 1.32 2kruA15 ILE 36 HG13 -0.19 0.02 -0.19 -0.04 1.21 0.80 2kruA15 ILE 36 HG23 -0.44 0.01 -0.00 -0.04 0.93 0.46 2kruA15 ILE 36 HD13 -0.27 -0.04 -0.03 -0.04 0.88 0.50 2kruA15 GLY 37 H -0.11 0.19 -0.63 -0.55 8.43 7.34 2kruA15 GLY 37 HA2 -0.05 0.06 0.21 -0.51 4.01 3.71 2kruA15 GLY 37 HA3 -0.06 0.06 0.47 -0.51 4.01 3.97 2kruA15 GLU 38 H -0.09 0.84 0.08 -0.55 8.60 8.88 2kruA15 GLU 38 HA -0.05 0.20 0.93 -0.75 4.29 4.62 2kruA15 GLU 38 HB2 -0.09 0.06 -0.15 -0.04 2.09 1.86 2kruA15 GLU 38 HB3 -0.11 -0.06 0.09 -0.04 1.99 1.87 2kruA15 GLU 38 HG2 -0.07 -0.10 0.04 -0.04 2.34 2.17 2kruA15 GLU 38 HG3 -0.07 -0.12 -0.05 -0.04 2.34 2.05 2kruA15 PRO 39 HA -0.01 0.17 0.50 -0.51 4.44 4.59 2kruA15 PRO 39 HB2 -0.00 -0.02 0.03 -0.04 2.28 2.25 2kruA15 PRO 39 HB3 -0.01 0.09 0.04 -0.04 2.02 2.10 2kruA15 PRO 39 HG2 -0.02 -0.02 0.02 -0.04 2.03 1.97 2kruA15 PRO 39 HG3 -0.01 0.08 0.04 -0.04 2.03 2.09 2kruA15 PRO 39 HD2 -0.03 0.04 0.24 -0.04 3.68 3.88 2kruA15 PRO 39 HD3 -0.03 0.32 0.11 -0.04 3.65 4.00 2kruA15 VAL 40 H -0.05 0.15 -0.19 -0.55 8.24 7.60 2kruA15 VAL 40 HA -0.03 0.24 1.01 -0.75 4.13 4.60 2kruA15 VAL 40 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 2kruA15 VAL 40 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.71 2kruA15 VAL 40 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.81 2kruA15 VAL 41 H -0.15 0.83 0.14 -0.55 8.24 8.51 2kruA15 VAL 41 HA -0.25 0.11 0.72 -0.75 4.13 3.95 2kruA15 VAL 41 HB -1.03 -0.08 0.09 -0.04 2.12 1.05 2kruA15 VAL 41 HG13 -1.17 -0.00 -0.13 -0.04 0.97 -0.38 2kruA15 VAL 41 HG23 -0.46 0.03 -0.24 -0.04 0.95 0.24 2kruA15 THR 42 H -0.11 0.29 0.17 -0.55 8.28 8.08 2kruA15 THR 42 HA -0.06 0.10 0.74 -0.75 4.39 4.42 2kruA15 THR 42 HB -0.02 -0.12 0.22 -0.04 4.32 4.37 2kruA15 THR 42 HG23 -0.03 0.07 -0.03 -0.04 1.22 1.18 2kruA15 ALA 43 H -0.00 0.19 0.17 -0.55 8.40 8.21 2kruA15 ALA 43 HA 0.07 0.14 0.40 -0.75 4.34 4.20 2kruA15 ALA 43 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 2kruA15 ASP 44 H 0.01 0.05 -0.13 -0.55 8.40 7.78 2kruA15 ASP 44 HA 0.03 0.15 0.39 -0.75 4.63 4.44 2kruA15 ASP 44 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 2kruA15 ASP 44 HB3 -0.00 -0.04 0.07 -0.04 2.70 2.68 2kruA15 VAL 45 H -0.01 -0.02 -0.27 -0.55 8.24 7.39 2kruA15 VAL 45 HA 0.04 0.14 0.43 -0.75 4.13 3.99 2kruA15 VAL 45 HB -0.11 -0.01 0.13 -0.04 2.12 2.10 2kruA15 VAL 45 HG13 -0.02 0.04 -0.09 -0.04 0.97 0.86 2kruA15 VAL 45 HG23 -0.06 0.06 0.12 -0.04 0.95 1.03 2kruA15 PHE 46 H 0.07 0.41 -0.26 -0.55 8.34 8.02 2kruA15 PHE 46 HA -0.12 0.06 0.38 -0.75 4.62 4.18 2kruA15 PHE 46 HB2 -0.17 0.00 0.04 -0.04 3.15 2.98 2kruA15 PHE 46 HB3 -0.03 0.07 0.07 -0.04 3.06 3.13 2kruA15 PHE 46 HD2 -0.03 -0.00 -0.07 -0.04 7.28 7.14 2kruA15 PHE 46 HE2 0.26 0.03 -0.11 -0.04 7.38 7.51 2kruA15 PHE 46 HZ 0.15 0.04 -0.10 -0.04 7.32 7.36 2kruA15 ARG 47 H 0.08 0.48 -0.26 -0.55 8.46 8.22 2kruA15 ARG 47 HA -0.06 0.04 0.51 -0.75 4.34 4.07 2kruA15 ARG 47 HB2 0.03 0.09 0.22 -0.04 1.90 2.21 2kruA15 ARG 47 HB3 0.01 0.00 -0.03 -0.04 1.80 1.74 2kruA15 ARG 47 HG2 0.06 -0.03 0.03 -0.04 1.67 1.69 2kruA15 ARG 47 HG3 0.05 -0.06 -0.03 -0.04 1.67 1.59 2kruA15 ARG 47 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2kruA15 ARG 47 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 2kruA15 LYS 48 H 0.02 0.48 -0.13 -0.55 8.42 8.23 2kruA15 LYS 48 HA 0.02 0.03 0.41 -0.75 4.32 4.04 2kruA15 LYS 48 HB2 0.16 0.09 0.17 -0.04 1.87 2.25 2kruA15 LYS 48 HB3 0.22 0.00 0.02 -0.04 1.79 1.99 2kruA15 LYS 48 HG2 0.06 -0.01 0.03 -0.04 1.46 1.50 2kruA15 LYS 48 HG3 0.04 0.10 0.08 -0.04 1.46 1.64 2kruA15 LYS 48 HD2 0.04 -0.06 -0.06 -0.04 1.69 1.57 2kruA15 LYS 48 HD3 0.06 0.03 -0.01 -0.04 1.68 1.73 2kruA15 LYS 48 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2kruA15 LYS 48 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 2kruA15 ALA 49 H -0.13 0.44 -0.32 -0.55 8.40 7.84 2kruA15 ALA 49 HA -0.97 0.04 0.40 -0.75 4.34 3.06 2kruA15 ALA 49 HB3 -0.35 0.05 0.08 -0.04 1.41 1.14 2kruA15 LYS 50 H -0.31 0.46 -0.21 -0.55 8.42 7.81 2kruA15 LYS 50 HA -0.20 -0.01 0.30 -0.75 4.32 3.66 2kruA15 LYS 50 HB2 -0.17 0.14 0.17 -0.04 1.87 1.97 2kruA15 LYS 50 HB3 -0.13 -0.01 -0.01 -0.04 1.79 1.60 2kruA15 LYS 50 HG2 -0.32 -0.05 0.00 -0.04 1.46 1.05 2kruA15 LYS 50 HG3 -0.63 0.19 0.08 -0.04 1.46 1.06 2kruA15 LYS 50 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 2kruA15 LYS 50 HD3 -0.09 0.00 -0.01 -0.04 1.68 1.54 2kruA15 LYS 50 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 2kruA15 LYS 50 HE3 -0.18 -0.03 -0.07 -0.04 2.99 2.66 2kruA15 GLU 51 H -0.09 0.38 -0.24 -0.55 8.60 8.11 2kruA15 GLU 51 HA -0.02 0.08 0.52 -0.75 4.29 4.13 2kruA15 GLU 51 HB2 -0.01 0.05 0.14 -0.04 2.09 2.24 2kruA15 GLU 51 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 2kruA15 GLU 51 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2kruA15 GLU 51 HG3 0.02 0.00 0.04 -0.04 2.34 2.37 2kruA15 HIS 52 H -0.02 0.57 -0.09 -0.55 8.41 8.33 2kruA15 HIS 52 HA -0.03 0.01 0.37 -0.75 4.63 4.23 2kruA15 HIS 52 HB2 -0.03 0.03 0.11 -0.04 3.26 3.32 2kruA15 HIS 52 HB3 -0.38 -0.00 0.13 -0.04 3.20 2.90 2kruA15 HIS 52 HD2 -0.02 0.01 -0.22 -0.04 6.97 6.69 2kruA15 HIS 52 HE1 0.10 -0.02 -0.01 -0.04 7.75 7.78 2kruA15 LEU 53 H -0.07 0.62 -0.12 -0.55 8.37 8.26 2kruA15 LEU 53 HA -0.01 0.05 0.52 -0.75 4.35 4.16 2kruA15 LEU 53 HB2 -0.08 0.04 0.03 -0.04 1.64 1.59 2kruA15 LEU 53 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.45 2kruA15 LEU 53 HG -0.17 0.17 0.06 -0.04 1.64 1.66 2kruA15 LEU 53 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.67 2kruA15 LEU 53 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2kruA15 GLY 54 H -0.05 0.40 -0.31 -0.55 8.43 7.92 2kruA15 GLY 54 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 2kruA15 GLY 54 HA3 -0.03 0.11 0.62 -0.51 4.01 4.21 2kruA15 GLY 55 H -0.03 0.46 -0.63 -0.55 8.43 7.69 2kruA15 GLY 55 HA2 -0.02 -0.05 0.20 -0.51 4.01 3.63 2kruA15 GLY 55 HA3 -0.02 0.18 0.60 -0.51 4.01 4.26 2kruA15 LEU 56 H 0.01 0.07 0.12 -0.55 8.37 8.02 2kruA15 LEU 56 HA 0.00 0.24 0.85 -0.75 4.35 4.68 2kruA15 LEU 56 HB2 0.01 -0.00 0.05 -0.04 1.64 1.66 2kruA15 LEU 56 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 2kruA15 LEU 56 HG 0.00 0.05 0.07 -0.04 1.64 1.72 2kruA15 LEU 56 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2kruA15 LEU 56 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.69 2kruA15 GLU 57 H 0.01 0.00 0.09 -0.55 8.60 8.16 2kruA15 GLU 57 HA -0.06 0.18 0.88 -0.75 4.29 4.54 2kruA15 GLU 57 HB2 0.07 -0.02 0.10 -0.04 2.09 2.21 2kruA15 GLU 57 HB3 -0.12 0.06 -0.02 -0.04 1.99 1.88 2kruA15 GLU 57 HG2 -0.01 0.07 -0.07 -0.04 2.34 2.30 2kruA15 GLU 57 HG3 0.02 -0.11 -0.09 -0.04 2.34 2.11 2kruA15 HIS 58 H -0.05 0.15 0.03 -0.55 8.41 8.00 2kruA15 HIS 58 HA -0.07 0.07 0.14 -0.75 4.63 4.01 2kruA15 HIS 58 HB2 -0.09 0.04 0.06 -0.04 3.26 3.24 2kruA15 HIS 58 HB3 -0.13 -0.03 0.15 -0.04 3.20 3.15 2kruA15 HIS 58 HD2 -0.04 -0.04 -0.22 -0.04 6.97 6.63 2kruA15 HIS 58 HE1 -0.09 0.01 -0.05 -0.04 7.75 7.58 2kruA15 HIS 59 H -0.12 0.26 0.15 -0.55 8.41 8.16 2kruA15 HIS 59 HA -0.05 0.12 0.87 -0.75 4.63 4.82 2kruA15 HIS 59 HB2 -0.09 0.06 0.13 -0.04 3.26 3.32 2kruA15 HIS 59 HB3 -0.18 -0.06 -0.02 -0.04 3.20 2.89 2kruA15 HIS 59 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 2kruA15 HIS 59 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.58 2kruA15 HIS 60 H 0.02 0.30 0.10 -0.55 8.41 8.28 2kruA15 HIS 60 HA -0.20 0.10 0.59 -0.75 4.63 4.36 2kruA15 HIS 60 HB2 -0.10 -0.01 -0.04 -0.04 3.26 3.07 2kruA15 HIS 60 HB3 -0.04 0.02 -0.08 -0.04 3.20 3.05 2kruA15 HIS 60 HD2 -0.28 -0.07 -0.28 -0.04 6.97 6.29 2kruA15 HIS 60 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.68 2kruA15 HIS 61 H -0.02 0.05 0.07 -0.55 8.41 7.96 2kruA15 HIS 61 HA 0.07 0.25 0.86 -0.75 4.63 5.05 2kruA15 HIS 61 HB2 0.03 -0.09 0.09 -0.04 3.26 3.24 2kruA15 HIS 61 HB3 0.04 0.03 -0.01 -0.04 3.20 3.22 2kruA15 HIS 61 HD2 0.03 0.05 -0.07 -0.04 6.97 6.94 2kruA15 HIS 61 HE1 -0.07 0.02 -0.07 -0.04 7.75 7.58 2kruA15 HIS 62 H 0.18 -0.02 -0.03 -0.55 8.41 8.00 2kruA15 HIS 62 HA -0.02 0.20 0.61 -0.75 4.63 4.66 2kruA15 HIS 62 HB2 -0.03 0.10 -0.30 -0.04 3.26 3.00 2kruA15 HIS 62 HB3 -0.10 -0.31 0.15 -0.04 3.20 2.90 2kruA15 HIS 62 HD2 -1.15 0.06 -0.09 -0.04 6.97 5.74 2kruA15 HIS 62 HE1 -0.07 -0.00 0.00 -0.04 7.75 7.64 2kruA15 HIS 63 H 0.14 0.12 0.05 -0.55 8.41 8.18 2kruA15 HIS 63 HA 0.11 0.07 0.13 -0.75 4.63 4.18 2kruA15 HIS 63 HB2 0.08 -0.00 0.10 -0.04 3.26 3.40 2kruA15 HIS 63 HB3 0.08 0.21 0.32 -0.04 3.20 3.77 2kruA15 HIS 63 HD2 -0.04 0.18 -0.16 -0.04 6.97 6.91 2kruA15 HIS 63 HE1 0.13 -0.00 -0.04 -0.04 7.75 7.80