============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 17 1.000 -5.693 14.211 -4.408 -99.200 -91.000 TRP 21 1.040 6.430 3.200 -6.028 -99.200 -91.000 TRP6 21 1.020 6.790 2.974 -8.334 -99.200 -91.000 TYR 22 0.840 -1.797 -0.217 -8.431 -99.200 -91.000 TYR 23 0.840 1.097 -7.454 -8.849 -99.200 -91.000 PHE 33 1.000 -1.362 4.256 -3.664 -99.200 -91.000 TRP 34 1.040 -0.758 11.613 -8.096 -99.200 -91.000 TRP6 34 1.020 0.883 12.838 -6.966 -99.200 -91.000 TYR 35 0.840 -2.237 7.672 0.960 -99.200 -91.000 PHE 45 1.000 3.241 -3.142 -1.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA10 GLU 1 HA -0.00 -0.09 0.18 -0.75 4.29 3.63 1kunA10 GLU 1 HB2 0.00 0.00 -0.01 -0.04 2.09 2.04 1kunA10 GLU 1 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.90 1kunA10 GLU 1 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1kunA10 GLU 1 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1kunA10 THR 2 H -0.00 0.01 0.07 -0.55 8.28 7.81 1kunA10 THR 2 HA -0.00 -0.02 0.31 -0.75 4.39 3.92 1kunA10 THR 2 HB -0.01 -0.12 0.18 -0.04 4.32 4.32 1kunA10 THR 2 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 1kunA10 ASP 3 H -0.01 0.09 0.16 -0.55 8.40 8.08 1kunA10 ASP 3 HA -0.03 0.02 0.37 -0.75 4.63 4.24 1kunA10 ASP 3 HB2 -0.01 0.14 0.01 -0.04 2.71 2.80 1kunA10 ASP 3 HB3 -0.04 -0.02 0.17 -0.04 2.70 2.76 1kunA10 ILE 4 H 0.01 0.09 -0.10 -0.55 8.25 7.70 1kunA10 ILE 4 HA 0.02 0.10 0.38 -0.75 4.18 3.92 1kunA10 ILE 4 HB 0.03 0.15 0.07 -0.04 1.89 2.09 1kunA10 ILE 4 HG12 0.07 0.01 0.03 -0.04 1.49 1.57 1kunA10 ILE 4 HG13 0.05 -0.21 0.03 -0.04 1.21 1.03 1kunA10 ILE 4 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 1kunA10 ILE 4 HD13 0.19 0.09 -0.08 -0.04 0.88 1.04 1kunA10 CYS 5 H 0.01 -0.02 -0.77 -0.55 8.50 7.17 1kunA10 CYS 5 HA 0.18 -0.02 0.37 -0.75 4.58 4.35 1kunA10 CYS 5 HB2 -0.19 0.07 -0.03 -0.04 2.97 2.77 1kunA10 CYS 5 HB3 -0.40 -0.03 0.04 -0.04 2.97 2.54 1kunA10 LYS 6 H 0.04 0.70 -0.36 -0.55 8.42 8.25 1kunA10 LYS 6 HA 0.12 0.06 0.63 -0.75 4.32 4.38 1kunA10 LYS 6 HB2 0.03 0.10 -0.01 -0.04 1.87 1.95 1kunA10 LYS 6 HB3 0.05 -0.08 0.11 -0.04 1.79 1.82 1kunA10 LYS 6 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 1kunA10 LYS 6 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1kunA10 LYS 6 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.66 1kunA10 LYS 6 HD3 0.09 0.03 -0.11 -0.04 1.68 1.66 1kunA10 LYS 6 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1kunA10 LYS 6 HE3 -0.13 -0.01 -0.09 -0.04 2.99 2.71 1kunA10 LEU 7 H 0.07 0.46 -0.18 -0.55 8.37 8.16 1kunA10 LEU 7 HA 0.02 0.10 0.67 -0.75 4.35 4.38 1kunA10 LEU 7 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 1kunA10 LEU 7 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.54 1kunA10 LEU 7 HG 0.02 0.03 0.06 -0.04 1.64 1.71 1kunA10 LEU 7 HD13 -0.01 -0.04 0.04 -0.04 0.93 0.89 1kunA10 LEU 7 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 1kunA10 PRO 8 HA 0.01 0.06 0.13 -0.51 4.44 4.13 1kunA10 PRO 8 HB2 -0.04 -0.02 -0.04 -0.04 2.28 2.14 1kunA10 PRO 8 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1kunA10 PRO 8 HG2 -0.03 -0.04 0.03 -0.04 2.03 1.95 1kunA10 PRO 8 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 1kunA10 PRO 8 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 1kunA10 PRO 8 HD3 0.01 0.25 0.27 -0.04 3.65 4.14 1kunA10 LYS 9 H -0.16 0.09 0.09 -0.55 8.42 7.88 1kunA10 LYS 9 HA -0.46 0.20 0.76 -0.75 4.32 4.07 1kunA10 LYS 9 HB2 -1.65 0.08 -0.00 -0.04 1.87 0.26 1kunA10 LYS 9 HB3 -0.64 -0.06 0.16 -0.04 1.79 1.21 1kunA10 LYS 9 HG2 -1.07 -0.04 -0.14 -0.04 1.46 0.17 1kunA10 LYS 9 HG3 -0.46 -0.07 -0.30 -0.04 1.46 0.58 1kunA10 LYS 9 HD2 -1.05 0.10 -0.04 -0.04 1.69 0.66 1kunA10 LYS 9 HD3 -1.11 -0.06 -0.16 -0.04 1.68 0.30 1kunA10 LYS 9 HE2 -0.97 -0.13 -0.18 -0.04 2.99 1.67 1kunA10 LYS 9 HE3 -0.57 -0.06 0.06 -0.04 2.99 2.38 1kunA10 ASP 10 H -0.22 0.27 0.21 -0.55 8.40 8.11 1kunA10 ASP 10 HA -0.06 0.20 0.90 -0.75 4.63 4.91 1kunA10 ASP 10 HB2 -0.05 0.08 -0.06 -0.04 2.71 2.64 1kunA10 ASP 10 HB3 -0.06 0.03 0.05 -0.04 2.70 2.68 1kunA10 GLU 11 H 0.04 0.16 0.09 -0.55 8.60 8.34 1kunA10 GLU 11 HA 0.25 0.22 0.64 -0.75 4.29 4.65 1kunA10 GLU 11 HB2 0.09 0.01 -0.02 -0.04 2.09 2.14 1kunA10 GLU 11 HB3 0.19 0.05 0.02 -0.04 1.99 2.21 1kunA10 GLU 11 HG2 0.26 0.08 -0.34 -0.04 2.34 2.30 1kunA10 GLU 11 HG3 0.48 0.02 -0.51 -0.04 2.34 2.29 1kunA10 GLY 12 H 0.07 0.08 -0.07 -0.55 8.43 7.96 1kunA10 GLY 12 HA2 0.06 0.05 0.38 -0.51 4.01 3.99 1kunA10 GLY 12 HA3 0.10 0.05 0.34 -0.51 4.01 3.99 1kunA10 THR 13 H 0.21 0.51 0.59 -0.55 8.28 9.04 1kunA10 THR 13 HA 0.39 0.05 0.23 -0.75 4.39 4.31 1kunA10 THR 13 HB 0.10 0.12 0.40 -0.04 4.32 4.90 1kunA10 THR 13 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.12 1kunA10 CYS 14 H 0.26 0.28 0.27 -0.55 8.50 8.76 1kunA10 CYS 14 HA -0.07 0.13 0.65 -0.75 4.58 4.54 1kunA10 CYS 14 HB2 0.11 0.37 0.32 -0.04 2.97 3.72 1kunA10 CYS 14 HB3 0.03 -0.07 0.24 -0.04 2.97 3.13 1kunA10 ARG 15 H -0.30 0.64 0.09 -0.55 8.46 8.33 1kunA10 ARG 15 HA -1.12 0.05 0.30 -0.75 4.34 2.81 1kunA10 ARG 15 HB2 -0.21 0.07 0.15 -0.04 1.90 1.87 1kunA10 ARG 15 HB3 -0.26 -0.00 -0.02 -0.04 1.80 1.47 1kunA10 ARG 15 HG2 -0.14 -0.00 0.00 -0.04 1.67 1.49 1kunA10 ARG 15 HG3 -0.24 0.00 0.06 -0.04 1.67 1.45 1kunA10 ARG 15 HD2 -0.07 0.02 0.07 -0.04 3.22 3.19 1kunA10 ARG 15 HD3 -0.06 -0.01 0.05 -0.04 3.22 3.16 1kunA10 ASP 16 H -0.42 0.09 -0.46 -0.55 8.40 7.07 1kunA10 ASP 16 HA -0.24 0.13 0.58 -0.75 4.63 4.35 1kunA10 ASP 16 HB2 -0.15 -0.01 0.06 -0.04 2.71 2.57 1kunA10 ASP 16 HB3 -0.12 0.02 0.07 -0.04 2.70 2.63 1kunA10 PHE 17 H -0.74 0.24 -0.81 -0.55 8.34 6.48 1kunA10 PHE 17 HA -0.07 0.09 -0.19 -0.75 4.62 3.69 1kunA10 PHE 17 HB2 -0.46 -0.05 0.01 -0.04 3.15 2.62 1kunA10 PHE 17 HB3 -0.17 0.00 -0.13 -0.04 3.06 2.72 1kunA10 PHE 17 HD2 -0.16 0.16 -0.01 -0.04 7.28 7.23 1kunA10 PHE 17 HE2 -0.07 -0.11 -0.06 -0.04 7.38 7.11 1kunA10 PHE 17 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.09 1kunA10 ILE 18 H -0.01 0.02 -0.08 -0.55 8.25 7.63 1kunA10 ILE 18 HA 0.25 0.18 0.87 -0.75 4.18 4.72 1kunA10 ILE 18 HB -0.13 0.14 0.08 -0.04 1.89 1.93 1kunA10 ILE 18 HG12 -0.02 -0.03 0.14 -0.04 1.49 1.54 1kunA10 ILE 18 HG13 0.02 0.02 0.10 -0.04 1.21 1.32 1kunA10 ILE 18 HG23 -0.36 -0.05 -0.11 -0.04 0.93 0.37 1kunA10 ILE 18 HD13 -0.02 0.00 0.04 -0.04 0.88 0.87 1kunA10 LEU 19 H -0.05 0.12 0.16 -0.55 8.37 8.06 1kunA10 LEU 19 HA -0.55 0.32 0.91 -0.75 4.35 4.27 1kunA10 LEU 19 HB2 -0.31 -0.04 0.17 -0.04 1.64 1.42 1kunA10 LEU 19 HB3 -0.50 0.01 -0.01 -0.04 1.64 1.10 1kunA10 LEU 19 HG -1.69 -0.01 -0.11 -0.04 1.64 -0.22 1kunA10 LEU 19 HD13 -0.55 -0.01 -0.03 -0.04 0.93 0.30 1kunA10 LEU 19 HD23 -1.82 0.02 -0.16 -0.04 0.89 -1.11 1kunA10 LYS 20 H -0.67 0.56 0.42 -0.55 8.42 8.18 1kunA10 LYS 20 HA -0.06 0.17 0.67 -0.75 4.32 4.35 1kunA10 LYS 20 HB2 -1.22 -0.07 -0.01 -0.04 1.87 0.53 1kunA10 LYS 20 HB3 0.09 0.06 0.13 -0.04 1.79 2.02 1kunA10 LYS 20 HG2 -0.05 -0.04 -0.57 -0.04 1.46 0.76 1kunA10 LYS 20 HG3 0.21 -0.02 -0.11 -0.04 1.46 1.50 1kunA10 LYS 20 HD2 0.15 -0.03 -0.13 -0.04 1.69 1.65 1kunA10 LYS 20 HD3 0.10 0.05 0.28 -0.04 1.68 2.07 1kunA10 LYS 20 HE2 0.16 -0.03 -0.04 -0.04 2.99 3.03 1kunA10 LYS 20 HE3 0.11 -0.09 0.00 -0.04 2.99 2.97 1kunA10 TRP 21 H 0.47 0.70 0.23 -0.55 7.97 8.82 1kunA10 TRP 21 HA 0.28 0.32 1.04 -0.75 4.62 5.51 1kunA10 TRP 21 HB2 0.23 -0.12 -0.31 -0.04 3.23 2.99 1kunA10 TRP 21 HB3 0.14 0.01 -0.17 -0.04 3.23 3.17 1kunA10 TRP 21 HD1 0.06 0.17 -0.83 -0.04 7.22 6.58 1kunA10 TRP 21 HE1 -0.02 0.12 -0.05 -0.04 10.20 10.21 1kunA10 TRP 21 HE3 0.00 0.12 -0.42 -0.04 7.59 7.25 1kunA10 TRP 21 HZ2 -0.04 0.05 -0.02 -0.04 7.44 7.39 1kunA10 TRP 21 HZ3 -0.04 0.18 -0.04 -0.04 7.13 7.19 1kunA10 TRP 21 HH2 -0.03 0.04 -0.01 -0.04 7.19 7.15 1kunA10 TYR 22 H 0.45 0.70 0.34 -0.55 8.29 9.23 1kunA10 TYR 22 HA 0.49 0.01 0.43 -0.75 4.56 4.74 1kunA10 TYR 22 HB2 0.01 0.20 0.04 -0.04 3.06 3.28 1kunA10 TYR 22 HB3 0.00 -0.01 -0.32 -0.04 2.98 2.61 1kunA10 TYR 22 HD2 0.10 0.08 -0.25 -0.04 7.15 7.04 1kunA10 TYR 22 HE2 0.02 0.05 -0.14 -0.04 6.85 6.74 1kunA10 TYR 23 H 0.45 0.18 0.08 -0.55 8.29 8.45 1kunA10 TYR 23 HA -0.14 0.13 0.70 -0.75 4.56 4.49 1kunA10 TYR 23 HB2 0.03 -0.11 -0.04 -0.04 3.06 2.90 1kunA10 TYR 23 HB3 0.11 0.08 0.18 -0.04 2.98 3.31 1kunA10 TYR 23 HD2 -0.02 0.06 -0.32 -0.04 7.15 6.82 1kunA10 TYR 23 HE2 -0.02 0.03 -0.33 -0.04 6.85 6.49 1kunA10 ASP 24 H -0.75 0.59 0.37 -0.55 8.40 8.06 1kunA10 ASP 24 HA -0.06 0.23 0.72 -0.75 4.63 4.77 1kunA10 ASP 24 HB2 -0.57 0.07 -0.01 -0.04 2.71 2.16 1kunA10 ASP 24 HB3 -0.36 -0.05 0.16 -0.04 2.70 2.42 1kunA10 PRO 25 HA 0.06 0.10 0.50 -0.51 4.44 4.58 1kunA10 PRO 25 HB2 0.06 0.02 -0.01 -0.04 2.28 2.32 1kunA10 PRO 25 HB3 0.13 0.07 0.11 -0.04 2.02 2.29 1kunA10 PRO 25 HG2 0.08 -0.08 0.07 -0.04 2.03 2.07 1kunA10 PRO 25 HG3 0.12 0.13 0.07 -0.04 2.03 2.31 1kunA10 PRO 25 HD2 0.17 0.24 0.33 -0.04 3.68 4.38 1kunA10 PRO 25 HD3 0.31 0.27 0.02 -0.04 3.65 4.21 1kunA10 ASN 26 H -0.05 -0.01 -0.50 -0.55 8.53 7.42 1kunA10 ASN 26 HA -0.01 0.18 0.55 -0.75 4.76 4.73 1kunA10 ASN 26 HB2 0.01 0.01 0.03 -0.04 2.88 2.88 1kunA10 ASN 26 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 1kunA10 ASN 26 HD21 -0.01 0.08 0.12 -0.04 7.03 7.17 1kunA10 ASN 26 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1kunA10 THR 27 H -0.11 0.03 0.01 -0.55 8.28 7.67 1kunA10 THR 27 HA -0.05 0.18 0.67 -0.75 4.39 4.44 1kunA10 THR 27 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 1kunA10 THR 27 HG23 -0.17 -0.03 -0.12 -0.04 1.22 0.86 1kunA10 LYS 28 H -0.20 0.27 0.05 -0.55 8.42 7.99 1kunA10 LYS 28 HA -0.30 0.07 0.19 -0.75 4.32 3.52 1kunA10 LYS 28 HB2 0.01 0.09 -0.19 -0.04 1.87 1.74 1kunA10 LYS 28 HB3 -0.02 0.19 -0.59 -0.04 1.79 1.33 1kunA10 LYS 28 HG2 0.19 -0.02 0.05 -0.04 1.46 1.64 1kunA10 LYS 28 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.46 1kunA10 LYS 28 HD2 0.11 -0.03 0.12 -0.04 1.69 1.85 1kunA10 LYS 28 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 1kunA10 LYS 28 HE2 0.00 0.02 -0.06 -0.04 2.99 2.92 1kunA10 LYS 28 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1kunA10 SER 29 H -0.44 0.08 -0.08 -0.55 8.46 7.47 1kunA10 SER 29 HA 0.00 0.15 0.48 -0.75 4.49 4.37 1kunA10 SER 29 HB2 -0.05 0.15 -0.13 -0.04 3.95 3.88 1kunA10 SER 29 HB3 -0.10 0.01 -0.08 -0.04 3.93 3.72 1kunA10 CYS 30 H -0.08 0.15 0.12 -0.55 8.50 8.14 1kunA10 CYS 30 HA -0.20 0.26 1.14 -0.75 4.58 5.02 1kunA10 CYS 30 HB2 -0.01 -0.05 0.07 -0.04 2.97 2.94 1kunA10 CYS 30 HB3 0.20 0.05 -0.07 -0.04 2.97 3.11 1kunA10 ALA 31 H -0.17 0.74 0.40 -0.55 8.40 8.83 1kunA10 ALA 31 HA 0.22 0.14 0.81 -0.75 4.34 4.76 1kunA10 ALA 31 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1kunA10 ARG 32 H -0.25 0.13 0.18 -0.55 8.46 7.97 1kunA10 ARG 32 HA -0.53 0.32 1.03 -0.75 4.34 4.40 1kunA10 ARG 32 HB2 -0.55 -0.04 0.14 -0.04 1.90 1.41 1kunA10 ARG 32 HB3 -0.79 0.08 0.04 -0.04 1.80 1.08 1kunA10 ARG 32 HG2 -2.97 0.06 -0.16 -0.04 1.67 -1.44 1kunA10 ARG 32 HG3 -2.21 -0.15 -0.20 -0.04 1.67 -0.93 1kunA10 ARG 32 HD2 -0.62 -0.03 -0.03 -0.04 3.22 2.49 1kunA10 ARG 32 HD3 -0.51 0.00 0.00 -0.04 3.22 2.67 1kunA10 PHE 33 H -0.23 0.76 0.39 -0.55 8.34 8.71 1kunA10 PHE 33 HA -0.10 0.14 0.75 -0.75 4.62 4.64 1kunA10 PHE 33 HB2 -0.04 -0.03 -0.06 -0.04 3.15 2.98 1kunA10 PHE 33 HB3 0.00 0.02 -0.28 -0.04 3.06 2.76 1kunA10 PHE 33 HD2 0.13 -0.06 -0.33 -0.04 7.28 6.98 1kunA10 PHE 33 HE2 0.12 0.07 -0.07 -0.04 7.38 7.46 1kunA10 PHE 33 HZ -0.05 0.09 -0.01 -0.04 7.32 7.31 1kunA10 TRP 34 H 0.26 0.13 0.02 -0.55 7.97 7.84 1kunA10 TRP 34 HA -0.15 0.40 0.69 -0.75 4.62 4.81 1kunA10 TRP 34 HB2 -0.15 -0.03 0.09 -0.04 3.23 3.10 1kunA10 TRP 34 HB3 -0.20 0.01 0.12 -0.04 3.23 3.11 1kunA10 TRP 34 HD1 -0.13 -0.01 -0.06 -0.04 7.22 6.98 1kunA10 TRP 34 HE1 -0.09 -0.00 -0.08 -0.04 10.20 9.99 1kunA10 TRP 34 HE3 -0.05 0.04 -0.67 -0.04 7.59 6.87 1kunA10 TRP 34 HZ2 -0.05 -0.02 -0.07 -0.04 7.44 7.27 1kunA10 TRP 34 HZ3 -0.04 0.05 -0.16 -0.04 7.13 6.94 1kunA10 TRP 34 HH2 -0.03 -0.01 -0.06 -0.04 7.19 7.05 1kunA10 TYR 35 H 0.17 0.23 -0.09 -0.55 8.29 8.05 1kunA10 TYR 35 HA 0.32 0.09 0.55 -0.75 4.56 4.77 1kunA10 TYR 35 HB2 0.23 -0.03 -0.29 -0.04 3.06 2.93 1kunA10 TYR 35 HB3 0.49 0.09 -0.08 -0.04 2.98 3.45 1kunA10 TYR 35 HD2 -0.03 -0.11 -0.53 -0.04 7.15 6.44 1kunA10 TYR 35 HE2 0.02 0.07 -0.29 -0.04 6.85 6.62 1kunA10 GLY 36 H -1.46 0.23 -0.04 -0.55 8.43 6.61 1kunA10 GLY 36 HA2 -0.39 0.10 0.43 -0.51 4.01 3.64 1kunA10 GLY 36 HA3 -0.21 0.30 0.41 -0.51 4.01 3.99 1kunA10 GLY 37 H -0.06 0.34 -0.06 -0.55 8.43 8.11 1kunA10 GLY 37 HA2 0.10 0.23 0.82 -0.51 4.01 4.64 1kunA10 GLY 37 HA3 0.04 -0.01 0.28 -0.51 4.01 3.81 1kunA10 CYS 38 H 0.21 0.08 0.01 -0.55 8.50 8.25 1kunA10 CYS 38 HA 0.11 0.16 0.50 -0.75 4.58 4.59 1kunA10 CYS 38 HB2 0.12 -0.02 0.15 -0.04 2.97 3.18 1kunA10 CYS 38 HB3 0.07 0.06 0.07 -0.04 2.97 3.13 1kunA10 GLY 39 H 0.15 0.64 -0.17 -0.55 8.43 8.51 1kunA10 GLY 39 HA2 -1.30 -0.00 0.21 -0.51 4.01 2.41 1kunA10 GLY 39 HA3 -0.28 0.05 0.21 -0.51 4.01 3.49 1kunA10 GLY 40 H -0.09 0.13 0.17 -0.55 8.43 8.09 1kunA10 GLY 40 HA2 -0.05 -0.09 0.35 -0.51 4.01 3.71 1kunA10 GLY 40 HA3 -0.11 0.18 0.69 -0.51 4.01 4.25 1kunA10 ASN 41 H -0.14 0.06 0.15 -0.55 8.53 8.05 1kunA10 ASN 41 HA -0.08 0.00 0.31 -0.75 4.76 4.24 1kunA10 ASN 41 HB2 -0.07 -0.01 0.07 -0.04 2.88 2.83 1kunA10 ASN 41 HB3 -0.09 -0.03 0.14 -0.04 2.79 2.77 1kunA10 ASN 41 HD21 -0.06 -0.08 -0.20 -0.04 7.03 6.65 1kunA10 ASN 41 HD22 -0.15 -0.01 -0.12 -0.04 7.74 7.42 1kunA10 GLU 42 H -0.06 0.12 0.08 -0.55 8.60 8.19 1kunA10 GLU 42 HA -0.12 0.17 0.44 -0.75 4.29 4.03 1kunA10 GLU 42 HB2 -0.04 0.01 0.17 -0.04 2.09 2.20 1kunA10 GLU 42 HB3 -0.06 -0.01 0.18 -0.04 1.99 2.07 1kunA10 GLU 42 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 1kunA10 GLU 42 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.28 1kunA10 ASN 43 H -0.13 0.64 -1.00 -0.55 8.53 7.49 1kunA10 ASN 43 HA 0.08 0.01 0.58 -0.75 4.76 4.67 1kunA10 ASN 43 HB2 0.06 0.15 -0.20 -0.04 2.88 2.84 1kunA10 ASN 43 HB3 -0.05 0.03 0.01 -0.04 2.79 2.75 1kunA10 ASN 43 HD21 0.17 0.54 0.02 -0.04 7.03 7.71 1kunA10 ASN 43 HD22 0.46 0.31 0.13 -0.04 7.74 8.59 1kunA10 LYS 44 H -0.51 0.16 -0.24 -0.55 8.42 7.27 1kunA10 LYS 44 HA 0.23 0.25 0.70 -0.75 4.32 4.74 1kunA10 LYS 44 HB2 0.20 -0.04 -0.01 -0.04 1.87 1.99 1kunA10 LYS 44 HB3 -0.05 0.18 -0.16 -0.04 1.79 1.72 1kunA10 LYS 44 HG2 -0.17 0.03 -0.07 -0.04 1.46 1.21 1kunA10 LYS 44 HG3 -0.23 -0.09 0.10 -0.04 1.46 1.20 1kunA10 LYS 44 HD2 -0.11 -0.10 -0.06 -0.04 1.69 1.38 1kunA10 LYS 44 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 1kunA10 LYS 44 HE2 -0.22 -0.26 -0.21 -0.04 2.99 2.26 1kunA10 LYS 44 HE3 -0.17 0.21 -0.41 -0.04 2.99 2.57 1kunA10 PHE 45 H 0.45 0.81 0.29 -0.55 8.34 9.33 1kunA10 PHE 45 HA 0.15 0.19 0.79 -0.75 4.62 5.00 1kunA10 PHE 45 HB2 0.23 0.01 -0.07 -0.04 3.15 3.28 1kunA10 PHE 45 HB3 0.10 -0.14 0.04 -0.04 3.06 3.02 1kunA10 PHE 45 HD2 0.15 0.06 -0.20 -0.04 7.28 7.25 1kunA10 PHE 45 HE2 0.09 0.00 -0.09 -0.04 7.38 7.35 1kunA10 PHE 45 HZ 0.05 0.06 -0.07 -0.04 7.32 7.32 1kunA10 GLY 46 H 0.28 0.13 0.16 -0.55 8.43 8.46 1kunA10 GLY 46 HA2 0.23 0.20 0.63 -0.51 4.01 4.57 1kunA10 GLY 46 HA3 0.16 0.04 0.34 -0.51 4.01 4.05 1kunA10 SER 47 H 0.12 0.01 0.05 -0.55 8.46 8.10 1kunA10 SER 47 HA -0.48 0.26 0.71 -0.75 4.49 4.22 1kunA10 SER 47 HB2 -0.13 -0.03 0.01 -0.04 3.95 3.76 1kunA10 SER 47 HB3 -0.33 -0.07 0.02 -0.04 3.93 3.51 1kunA10 GLN 48 H -1.84 0.24 0.07 -0.55 8.47 6.39 1kunA10 GLN 48 HA -0.86 0.10 0.27 -0.75 4.36 3.11 1kunA10 GLN 48 HB2 -2.62 0.08 0.09 -0.04 2.15 -0.34 1kunA10 GLN 48 HB3 -0.82 -0.08 0.15 -0.04 2.02 1.23 1kunA10 GLN 48 HG2 -0.25 0.04 0.01 -0.04 2.40 2.17 1kunA10 GLN 48 HG3 -0.24 0.09 0.03 -0.04 2.39 2.22 1kunA10 GLN 48 HE21 -0.10 -0.17 0.04 -0.04 6.97 6.70 1kunA10 GLN 48 HE22 -0.12 0.05 -0.06 -0.04 7.69 7.52 1kunA10 LYS 49 H -0.47 0.12 -0.06 -0.55 8.42 7.47 1kunA10 LYS 49 HA -0.20 0.08 0.38 -0.75 4.32 3.83 1kunA10 LYS 49 HB2 -0.19 -0.04 0.05 -0.04 1.87 1.65 1kunA10 LYS 49 HB3 -0.13 0.09 -0.03 -0.04 1.79 1.67 1kunA10 LYS 49 HG2 -0.21 -0.06 0.05 -0.04 1.46 1.20 1kunA10 LYS 49 HG3 -0.13 0.07 0.02 -0.04 1.46 1.38 1kunA10 LYS 49 HD2 -0.10 0.06 0.01 -0.04 1.69 1.62 1kunA10 LYS 49 HD3 -0.13 -0.04 0.02 -0.04 1.68 1.49 1kunA10 LYS 49 HE2 -0.12 -0.03 -0.01 -0.04 2.99 2.79 1kunA10 LYS 49 HE3 -0.08 0.04 -0.00 -0.04 2.99 2.90 1kunA10 GLU 50 H -0.23 -0.01 -0.45 -0.55 8.60 7.37 1kunA10 GLU 50 HA -0.09 0.09 0.29 -0.75 4.29 3.82 1kunA10 GLU 50 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.07 1kunA10 GLU 50 HB3 -0.05 0.09 0.16 -0.04 1.99 2.16 1kunA10 GLU 50 HG2 0.13 0.10 -0.15 -0.04 2.34 2.38 1kunA10 GLU 50 HG3 0.06 0.08 0.03 -0.04 2.34 2.46 1kunA10 CYS 51 H -0.23 0.45 -0.21 -0.55 8.50 7.96 1kunA10 CYS 51 HA -1.86 0.03 0.29 -0.75 4.58 2.29 1kunA10 CYS 51 HB2 0.00 -0.04 -0.10 -0.04 2.97 2.78 1kunA10 CYS 51 HB3 -0.14 0.18 0.08 -0.04 2.97 3.05 1kunA10 GLU 52 H -0.22 0.63 -0.06 -0.55 8.60 8.41 1kunA10 GLU 52 HA -0.03 -0.02 0.36 -0.75 4.29 3.85 1kunA10 GLU 52 HB2 -0.10 -0.07 0.07 -0.04 2.09 1.95 1kunA10 GLU 52 HB3 -0.13 0.05 0.17 -0.04 1.99 2.03 1kunA10 GLU 52 HG2 -0.05 0.06 -0.12 -0.04 2.34 2.18 1kunA10 GLU 52 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1kunA10 LYS 53 H -0.16 0.72 -0.18 -0.55 8.42 8.25 1kunA10 LYS 53 HA -0.08 -0.08 0.30 -0.75 4.32 3.71 1kunA10 LYS 53 HB2 -0.10 -0.01 0.08 -0.04 1.87 1.80 1kunA10 LYS 53 HB3 -0.10 0.18 0.07 -0.04 1.79 1.90 1kunA10 LYS 53 HG2 -0.05 -0.07 0.07 -0.04 1.46 1.36 1kunA10 LYS 53 HG3 -0.05 -0.06 -0.01 -0.04 1.46 1.30 1kunA10 LYS 53 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 1kunA10 LYS 53 HD3 -0.05 0.08 -0.35 -0.04 1.68 1.32 1kunA10 LYS 53 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1kunA10 LYS 53 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1kunA10 VAL 54 H -0.24 0.36 -0.62 -0.55 8.24 7.20 1kunA10 VAL 54 HA -0.06 0.09 0.67 -0.75 4.13 4.07 1kunA10 VAL 54 HB -0.49 0.10 0.19 -0.04 2.12 1.87 1kunA10 VAL 54 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.97 1kunA10 VAL 54 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 1kunA10 CYS 55 H -0.22 0.61 0.15 -0.55 8.50 8.49 1kunA10 CYS 55 HA -0.24 0.06 0.62 -0.75 4.58 4.27 1kunA10 CYS 55 HB2 -0.10 -0.01 -0.06 -0.04 2.97 2.76 1kunA10 CYS 55 HB3 -1.10 0.02 -0.01 -0.04 2.97 1.84 1kunA10 ALA 56 H -0.10 0.61 0.02 -0.55 8.40 8.38 1kunA10 ALA 56 HA -0.03 0.18 0.70 -0.75 4.34 4.42 1kunA10 ALA 56 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 1kunA10 PRO 57 HA -0.06 0.12 -0.16 -0.51 4.44 3.83 1kunA10 PRO 57 HB2 -0.03 -0.01 0.19 -0.04 2.28 2.38 1kunA10 PRO 57 HB3 -0.05 0.03 0.06 -0.04 2.02 2.02 1kunA10 PRO 57 HG2 -0.04 0.01 -0.04 -0.04 2.03 1.92 1kunA10 PRO 57 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.97 1kunA10 PRO 57 HD2 -0.07 0.09 0.07 -0.04 3.68 3.73 1kunA10 PRO 57 HD3 -0.11 0.20 -0.18 -0.04 3.65 3.52 1kunA10 VAL 58 H -0.05 0.22 -0.34 -0.55 8.24 7.52 1kunA10 VAL 58 HA -0.03 0.15 0.65 -0.75 4.13 4.14 1kunA10 VAL 58 HB -0.03 0.03 0.08 -0.04 2.12 2.16 1kunA10 VAL 58 HG13 -0.02 -0.03 0.04 -0.04 0.97 0.92 1kunA10 VAL 58 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78