============================================================================= 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 -6.447 13.058 -2.748 -99.200 -91.000 TRP 21 1.040 6.665 3.320 -6.613 -99.200 -91.000 TRP6 21 1.020 7.300 2.863 -8.823 -99.200 -91.000 TYR 22 0.840 -1.772 -0.233 -9.630 -99.200 -91.000 TYR 23 0.840 1.588 -7.413 -8.190 -99.200 -91.000 PHE 33 1.000 -1.676 4.488 -5.713 -99.200 -91.000 TRP 34 1.040 -1.180 11.727 -8.178 -99.200 -91.000 TRP6 34 1.020 0.327 12.963 -6.887 -99.200 -91.000 TYR 35 0.840 -1.884 6.738 0.787 -99.200 -91.000 PHE 45 1.000 2.735 -2.511 -1.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kunA1 GLU 1 HA 0.02 -0.08 0.17 -0.75 4.29 3.65 1kunA1 GLU 1 HB2 0.01 0.02 -0.01 -0.04 2.09 2.08 1kunA1 GLU 1 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 1kunA1 GLU 1 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 1kunA1 GLU 1 HG3 0.01 0.00 0.01 -0.04 2.34 2.33 1kunA1 THR 2 H 0.01 0.11 0.05 -0.55 8.28 7.91 1kunA1 THR 2 HA 0.01 -0.04 0.28 -0.75 4.39 3.89 1kunA1 THR 2 HB 0.01 -0.01 0.21 -0.04 4.32 4.49 1kunA1 THR 2 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.16 1kunA1 ASP 3 H 0.02 0.01 -0.55 -0.55 8.40 7.34 1kunA1 ASP 3 HA 0.01 0.17 0.67 -0.75 4.63 4.72 1kunA1 ASP 3 HB2 0.02 -0.06 0.05 -0.04 2.71 2.67 1kunA1 ASP 3 HB3 0.01 0.25 -0.13 -0.04 2.70 2.79 1kunA1 ILE 4 H 0.02 0.31 -0.05 -0.55 8.25 7.98 1kunA1 ILE 4 HA 0.05 0.01 0.30 -0.75 4.18 3.78 1kunA1 ILE 4 HB 0.05 0.03 0.07 -0.04 1.89 1.99 1kunA1 ILE 4 HG12 0.14 0.02 -0.27 -0.04 1.49 1.34 1kunA1 ILE 4 HG13 0.07 -0.10 -0.07 -0.04 1.21 1.08 1kunA1 ILE 4 HG23 0.04 0.04 -0.04 -0.04 0.93 0.93 1kunA1 ILE 4 HD13 0.09 0.08 -0.11 -0.04 0.88 0.90 1kunA1 CYS 5 H 0.03 0.03 -0.86 -0.55 8.50 7.14 1kunA1 CYS 5 HA 0.16 0.01 0.31 -0.75 4.58 4.31 1kunA1 CYS 5 HB2 0.04 0.05 -0.04 -0.04 2.97 2.98 1kunA1 CYS 5 HB3 0.12 0.02 0.02 -0.04 2.97 3.09 1kunA1 LYS 6 H 0.07 0.60 -0.32 -0.55 8.42 8.21 1kunA1 LYS 6 HA 0.08 0.09 0.61 -0.75 4.32 4.35 1kunA1 LYS 6 HB2 0.05 -0.01 0.04 -0.04 1.87 1.91 1kunA1 LYS 6 HB3 0.05 0.21 0.10 -0.04 1.79 2.10 1kunA1 LYS 6 HG2 0.04 -0.01 -0.25 -0.04 1.46 1.21 1kunA1 LYS 6 HG3 0.04 -0.02 0.08 -0.04 1.46 1.51 1kunA1 LYS 6 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.54 1kunA1 LYS 6 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.60 1kunA1 LYS 6 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 1kunA1 LYS 6 HE3 0.02 0.09 0.01 -0.04 2.99 3.07 1kunA1 LEU 7 H 0.09 0.51 -0.16 -0.55 8.37 8.26 1kunA1 LEU 7 HA 0.04 0.14 0.75 -0.75 4.35 4.52 1kunA1 LEU 7 HB2 0.07 0.07 0.18 -0.04 1.64 1.92 1kunA1 LEU 7 HB3 0.04 -0.06 0.05 -0.04 1.64 1.63 1kunA1 LEU 7 HG 0.05 -0.02 -0.03 -0.04 1.64 1.59 1kunA1 LEU 7 HD13 0.03 -0.04 0.02 -0.04 0.93 0.90 1kunA1 LEU 7 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1kunA1 PRO 8 HA 0.04 0.11 0.31 -0.51 4.44 4.38 1kunA1 PRO 8 HB2 -0.07 0.03 0.04 -0.04 2.28 2.24 1kunA1 PRO 8 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 1kunA1 PRO 8 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 1kunA1 PRO 8 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1kunA1 PRO 8 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1kunA1 PRO 8 HD3 0.02 0.24 0.25 -0.04 3.65 4.12 1kunA1 LYS 9 H -0.30 0.08 0.12 -0.55 8.42 7.76 1kunA1 LYS 9 HA -0.70 0.07 0.36 -0.75 4.32 3.29 1kunA1 LYS 9 HB2 -1.86 0.03 0.06 -0.04 1.87 0.07 1kunA1 LYS 9 HB3 -0.60 -0.01 0.09 -0.04 1.79 1.24 1kunA1 LYS 9 HG2 -1.72 0.01 -0.12 -0.04 1.46 -0.41 1kunA1 LYS 9 HG3 -0.66 0.02 -0.10 -0.04 1.46 0.67 1kunA1 LYS 9 HD2 -0.52 -0.04 -0.83 -0.04 1.69 0.25 1kunA1 LYS 9 HD3 -0.12 -0.08 -0.23 -0.04 1.68 1.21 1kunA1 LYS 9 HE2 -0.24 0.03 -0.04 -0.04 2.99 2.70 1kunA1 LYS 9 HE3 -0.07 -0.05 -0.08 -0.04 2.99 2.75 1kunA1 ASP 10 H -0.65 0.21 0.06 -0.55 8.40 7.47 1kunA1 ASP 10 HA -0.05 0.18 0.61 -0.75 4.63 4.61 1kunA1 ASP 10 HB2 -0.01 0.06 -0.05 -0.04 2.71 2.68 1kunA1 ASP 10 HB3 0.14 0.06 0.04 -0.04 2.70 2.91 1kunA1 GLU 11 H 0.05 0.35 0.01 -0.55 8.60 8.46 1kunA1 GLU 11 HA 0.42 0.27 0.56 -0.75 4.29 4.78 1kunA1 GLU 11 HB2 0.16 0.00 0.14 -0.04 2.09 2.35 1kunA1 GLU 11 HB3 0.33 0.06 0.21 -0.04 1.99 2.55 1kunA1 GLU 11 HG2 0.59 0.09 -0.19 -0.04 2.34 2.78 1kunA1 GLU 11 HG3 0.31 -0.12 -0.37 -0.04 2.34 2.13 1kunA1 GLY 12 H 0.17 0.39 -1.25 -0.55 8.43 7.20 1kunA1 GLY 12 HA2 0.04 0.30 0.00 -0.51 4.01 3.85 1kunA1 GLY 12 HA3 -0.02 0.09 0.06 -0.51 4.01 3.62 1kunA1 THR 13 H 0.11 0.27 0.25 -0.55 8.28 8.36 1kunA1 THR 13 HA 0.25 0.05 0.39 -0.75 4.39 4.32 1kunA1 THR 13 HB 0.07 0.01 0.16 -0.04 4.32 4.52 1kunA1 THR 13 HG23 0.02 0.04 0.01 -0.04 1.22 1.26 1kunA1 CYS 14 H -0.30 0.04 -0.25 -0.55 8.50 7.44 1kunA1 CYS 14 HA -0.07 0.26 0.89 -0.75 4.58 4.90 1kunA1 CYS 14 HB2 -0.19 0.12 0.04 -0.04 2.97 2.90 1kunA1 CYS 14 HB3 -0.42 -0.17 0.10 -0.04 2.97 2.44 1kunA1 ARG 15 H -0.21 0.04 0.16 -0.55 8.46 7.90 1kunA1 ARG 15 HA 0.07 0.30 0.93 -0.75 4.34 4.88 1kunA1 ARG 15 HB2 -0.05 -0.05 0.07 -0.04 1.90 1.83 1kunA1 ARG 15 HB3 -0.02 0.04 0.09 -0.04 1.80 1.87 1kunA1 ARG 15 HG2 0.04 0.12 -0.21 -0.04 1.67 1.58 1kunA1 ARG 15 HG3 0.00 0.00 -0.03 -0.04 1.67 1.60 1kunA1 ARG 15 HD2 0.03 0.02 0.03 -0.04 3.22 3.25 1kunA1 ARG 15 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1kunA1 ASP 16 H -0.41 -0.06 0.04 -0.55 8.40 7.42 1kunA1 ASP 16 HA -0.04 0.27 0.68 -0.75 4.63 4.79 1kunA1 ASP 16 HB2 -0.07 0.10 0.15 -0.04 2.71 2.85 1kunA1 ASP 16 HB3 -0.09 0.04 -0.02 -0.04 2.70 2.58 1kunA1 PHE 17 H -0.42 0.06 -0.26 -0.55 8.34 7.16 1kunA1 PHE 17 HA 0.04 0.26 0.08 -0.75 4.62 4.24 1kunA1 PHE 17 HB2 -0.12 -0.01 0.04 -0.04 3.15 3.02 1kunA1 PHE 17 HB3 0.06 0.02 -0.12 -0.04 3.06 2.99 1kunA1 PHE 17 HD2 -0.01 0.13 -0.16 -0.04 7.28 7.20 1kunA1 PHE 17 HE2 -0.03 0.21 -0.04 -0.04 7.38 7.48 1kunA1 PHE 17 HZ -0.04 0.03 -0.04 -0.04 7.32 7.22 1kunA1 ILE 18 H 0.15 0.60 0.30 -0.55 8.25 8.76 1kunA1 ILE 18 HA 0.44 0.12 0.91 -0.75 4.18 4.89 1kunA1 ILE 18 HB 0.14 0.11 0.06 -0.04 1.89 2.16 1kunA1 ILE 18 HG12 0.13 -0.05 0.15 -0.04 1.49 1.68 1kunA1 ILE 18 HG13 0.09 -0.03 0.04 -0.04 1.21 1.27 1kunA1 ILE 18 HG23 0.23 -0.00 -0.11 -0.04 0.93 1.00 1kunA1 ILE 18 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 1kunA1 LEU 19 H -0.14 0.10 0.16 -0.55 8.37 7.94 1kunA1 LEU 19 HA -0.83 0.28 0.82 -0.75 4.35 3.86 1kunA1 LEU 19 HB2 -1.30 0.02 0.02 -0.04 1.64 0.34 1kunA1 LEU 19 HB3 -1.03 -0.04 0.13 -0.04 1.64 0.66 1kunA1 LEU 19 HG -0.28 -0.02 0.05 -0.04 1.64 1.36 1kunA1 LEU 19 HD13 -0.50 0.01 -0.22 -0.04 0.93 0.17 1kunA1 LEU 19 HD23 -0.24 -0.01 0.00 -0.04 0.89 0.60 1kunA1 LYS 20 H -0.79 0.64 0.43 -0.55 8.42 8.15 1kunA1 LYS 20 HA -0.15 0.19 0.80 -0.75 4.32 4.41 1kunA1 LYS 20 HB2 -0.73 -0.12 -0.05 -0.04 1.87 0.93 1kunA1 LYS 20 HB3 -0.16 0.15 0.08 -0.04 1.79 1.82 1kunA1 LYS 20 HG2 -0.12 0.17 -0.15 -0.04 1.46 1.31 1kunA1 LYS 20 HG3 -0.14 -0.03 -0.68 -0.04 1.46 0.57 1kunA1 LYS 20 HD2 -0.20 -0.03 -0.18 -0.04 1.69 1.24 1kunA1 LYS 20 HD3 -0.87 -0.06 -0.18 -0.04 1.68 0.54 1kunA1 LYS 20 HE2 -0.12 -0.03 -0.24 -0.04 2.99 2.56 1kunA1 LYS 20 HE3 -0.33 -0.04 -0.16 -0.04 2.99 2.42 1kunA1 TRP 21 H 0.30 0.68 0.15 -0.55 7.97 8.55 1kunA1 TRP 21 HA 0.20 0.39 0.95 -0.75 4.62 5.40 1kunA1 TRP 21 HB2 0.19 -0.15 -0.30 -0.04 3.23 2.93 1kunA1 TRP 21 HB3 0.14 0.01 -0.24 -0.04 3.23 3.10 1kunA1 TRP 21 HD1 0.00 0.14 -0.78 -0.04 7.22 6.54 1kunA1 TRP 21 HE1 -0.03 0.15 -0.04 -0.04 10.20 10.25 1kunA1 TRP 21 HE3 0.04 0.03 -0.41 -0.04 7.59 7.21 1kunA1 TRP 21 HZ2 -0.01 0.06 -0.01 -0.04 7.44 7.43 1kunA1 TRP 21 HZ3 0.00 0.24 -0.03 -0.04 7.13 7.30 1kunA1 TRP 21 HH2 -0.00 0.05 -0.00 -0.04 7.19 7.19 1kunA1 TYR 22 H 0.52 0.72 0.35 -0.55 8.29 9.33 1kunA1 TYR 22 HA 0.46 0.12 0.77 -0.75 4.56 5.15 1kunA1 TYR 22 HB2 -0.04 0.30 0.13 -0.04 3.06 3.41 1kunA1 TYR 22 HB3 0.07 -0.08 -0.11 -0.04 2.98 2.82 1kunA1 TYR 22 HD2 0.06 0.10 -0.12 -0.04 7.15 7.15 1kunA1 TYR 22 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.78 1kunA1 TYR 23 H 0.39 0.18 0.09 -0.55 8.29 8.40 1kunA1 TYR 23 HA -0.16 0.22 0.68 -0.75 4.56 4.55 1kunA1 TYR 23 HB2 0.08 -0.09 -0.02 -0.04 3.06 2.98 1kunA1 TYR 23 HB3 0.08 0.07 0.10 -0.04 2.98 3.19 1kunA1 TYR 23 HD2 -0.03 -0.03 -0.24 -0.04 7.15 6.81 1kunA1 TYR 23 HE2 -0.03 0.13 -0.34 -0.04 6.85 6.57 1kunA1 ASP 24 H -0.67 0.65 0.30 -0.55 8.40 8.14 1kunA1 ASP 24 HA -0.19 0.23 0.74 -0.75 4.63 4.65 1kunA1 ASP 24 HB2 -0.51 0.05 -0.01 -0.04 2.71 2.21 1kunA1 ASP 24 HB3 -0.32 -0.07 0.17 -0.04 2.70 2.43 1kunA1 PRO 25 HA -0.06 0.08 0.37 -0.51 4.44 4.32 1kunA1 PRO 25 HB2 0.03 0.01 -0.05 -0.04 2.28 2.23 1kunA1 PRO 25 HB3 0.11 0.08 0.07 -0.04 2.02 2.24 1kunA1 PRO 25 HG2 0.04 -0.11 0.07 -0.04 2.03 1.99 1kunA1 PRO 25 HG3 0.10 0.23 0.14 -0.04 2.03 2.46 1kunA1 PRO 25 HD2 0.04 0.23 0.32 -0.04 3.68 4.22 1kunA1 PRO 25 HD3 0.19 0.25 0.04 -0.04 3.65 4.09 1kunA1 ASN 26 H -0.07 -0.01 -0.60 -0.55 8.53 7.30 1kunA1 ASN 26 HA -0.02 0.11 0.37 -0.75 4.76 4.46 1kunA1 ASN 26 HB2 -0.03 -0.06 0.02 -0.04 2.88 2.77 1kunA1 ASN 26 HB3 -0.01 0.03 0.02 -0.04 2.79 2.79 1kunA1 ASN 26 HD21 0.02 -0.05 -0.00 -0.04 7.03 6.95 1kunA1 ASN 26 HD22 0.03 0.04 -0.01 -0.04 7.74 7.77 1kunA1 THR 27 H -0.13 0.14 -0.07 -0.55 8.28 7.68 1kunA1 THR 27 HA -0.05 0.17 0.68 -0.75 4.39 4.43 1kunA1 THR 27 HB -0.07 0.02 -0.06 -0.04 4.32 4.17 1kunA1 THR 27 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.09 1kunA1 LYS 28 H -0.29 0.35 0.18 -0.55 8.42 8.10 1kunA1 LYS 28 HA -0.66 0.00 0.09 -0.75 4.32 2.99 1kunA1 LYS 28 HB2 -0.01 0.21 0.43 -0.04 1.87 2.47 1kunA1 LYS 28 HB3 0.14 -0.05 0.28 -0.04 1.79 2.11 1kunA1 LYS 28 HG2 0.04 -0.07 -0.02 -0.04 1.46 1.37 1kunA1 LYS 28 HG3 -0.05 0.12 -0.68 -0.04 1.46 0.81 1kunA1 LYS 28 HD2 0.07 -0.17 0.03 -0.04 1.69 1.58 1kunA1 LYS 28 HD3 0.03 0.02 -0.02 -0.04 1.68 1.66 1kunA1 LYS 28 HE2 0.02 -0.10 0.00 -0.04 2.99 2.87 1kunA1 LYS 28 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1kunA1 SER 29 H -0.37 -0.02 0.06 -0.55 8.46 7.59 1kunA1 SER 29 HA 0.01 0.23 0.64 -0.75 4.49 4.62 1kunA1 SER 29 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 1kunA1 SER 29 HB3 -0.05 0.13 -0.26 -0.04 3.93 3.72 1kunA1 CYS 30 H 0.03 0.19 0.14 -0.55 8.50 8.32 1kunA1 CYS 30 HA -0.13 0.28 1.10 -0.75 4.58 5.08 1kunA1 CYS 30 HB2 0.16 -0.10 -0.05 -0.04 2.97 2.94 1kunA1 CYS 30 HB3 0.46 -0.01 -0.15 -0.04 2.97 3.22 1kunA1 ALA 31 H -0.04 0.62 0.36 -0.55 8.40 8.80 1kunA1 ALA 31 HA 0.08 0.18 0.90 -0.75 4.34 4.74 1kunA1 ALA 31 HB3 0.14 0.02 0.01 -0.04 1.41 1.54 1kunA1 ARG 32 H -0.23 0.14 0.18 -0.55 8.46 8.00 1kunA1 ARG 32 HA -0.64 0.32 0.84 -0.75 4.34 4.11 1kunA1 ARG 32 HB2 -0.42 -0.02 0.20 -0.04 1.90 1.61 1kunA1 ARG 32 HB3 -0.63 0.06 0.02 -0.04 1.80 1.21 1kunA1 ARG 32 HG2 -2.10 0.05 -0.10 -0.04 1.67 -0.52 1kunA1 ARG 32 HG3 -2.07 -0.13 -0.20 -0.04 1.67 -0.77 1kunA1 ARG 32 HD2 -0.50 -0.02 -0.01 -0.04 3.22 2.65 1kunA1 ARG 32 HD3 -0.37 -0.00 0.05 -0.04 3.22 2.85 1kunA1 PHE 33 H -0.34 0.76 0.38 -0.55 8.34 8.58 1kunA1 PHE 33 HA -0.21 0.17 0.71 -0.75 4.62 4.54 1kunA1 PHE 33 HB2 -0.06 -0.02 -0.00 -0.04 3.15 3.02 1kunA1 PHE 33 HB3 -0.06 0.01 -0.36 -0.04 3.06 2.61 1kunA1 PHE 33 HD2 0.10 -0.01 -0.34 -0.04 7.28 6.99 1kunA1 PHE 33 HE2 0.15 0.19 -0.48 -0.04 7.38 7.20 1kunA1 PHE 33 HZ 0.08 0.06 -0.11 -0.04 7.32 7.31 1kunA1 TRP 34 H 0.41 0.13 0.01 -0.55 7.97 7.98 1kunA1 TRP 34 HA -0.06 0.27 0.58 -0.75 4.62 4.65 1kunA1 TRP 34 HB2 0.11 -0.04 0.11 -0.04 3.23 3.38 1kunA1 TRP 34 HB3 0.15 0.02 -0.00 -0.04 3.23 3.36 1kunA1 TRP 34 HD1 0.02 -0.02 -0.04 -0.04 7.22 7.14 1kunA1 TRP 34 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.06 1kunA1 TRP 34 HE3 0.07 0.02 -0.74 -0.04 7.59 6.90 1kunA1 TRP 34 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.31 1kunA1 TRP 34 HZ3 0.02 0.09 0.03 -0.04 7.13 7.23 1kunA1 TRP 34 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1kunA1 TYR 35 H -0.20 0.33 0.10 -0.55 8.29 7.97 1kunA1 TYR 35 HA 0.33 0.11 0.62 -0.75 4.56 4.86 1kunA1 TYR 35 HB2 0.37 0.14 0.06 -0.04 3.06 3.59 1kunA1 TYR 35 HB3 -0.32 -0.02 0.01 -0.04 2.98 2.61 1kunA1 TYR 35 HD2 0.01 0.05 -0.12 -0.04 7.15 7.05 1kunA1 TYR 35 HE2 -0.02 0.05 -0.21 -0.04 6.85 6.63 1kunA1 GLY 36 H -0.34 0.23 0.08 -0.55 8.43 7.86 1kunA1 GLY 36 HA2 -0.84 0.07 0.57 -0.51 4.01 3.29 1kunA1 GLY 36 HA3 -0.70 -0.02 0.06 -0.51 4.01 2.85 1kunA1 GLY 37 H -0.52 0.09 0.05 -0.55 8.43 7.50 1kunA1 GLY 37 HA2 0.07 0.11 0.32 -0.51 4.01 4.00 1kunA1 GLY 37 HA3 -0.09 0.02 0.30 -0.51 4.01 3.73 1kunA1 CYS 38 H -0.16 -0.10 -0.15 -0.55 8.50 7.55 1kunA1 CYS 38 HA -0.02 0.22 0.81 -0.75 4.58 4.84 1kunA1 CYS 38 HB2 -0.03 0.06 0.02 -0.04 2.97 2.99 1kunA1 CYS 38 HB3 -0.05 -0.04 0.00 -0.04 2.97 2.84 1kunA1 GLY 39 H -0.07 0.17 -0.09 -0.55 8.43 7.90 1kunA1 GLY 39 HA2 -0.00 0.18 0.64 -0.51 4.01 4.32 1kunA1 GLY 39 HA3 -0.01 0.02 0.20 -0.51 4.01 3.72 1kunA1 GLY 40 H 0.02 0.36 -0.36 -0.55 8.43 7.90 1kunA1 GLY 40 HA2 0.04 0.09 0.67 -0.51 4.01 4.30 1kunA1 GLY 40 HA3 0.08 0.02 0.26 -0.51 4.01 3.86 1kunA1 ASN 41 H 0.06 0.05 0.11 -0.55 8.53 8.21 1kunA1 ASN 41 HA 0.03 0.22 0.73 -0.75 4.76 4.99 1kunA1 ASN 41 HB2 0.02 -0.02 0.12 -0.04 2.88 2.96 1kunA1 ASN 41 HB3 0.02 0.04 -0.07 -0.04 2.79 2.73 1kunA1 ASN 41 HD21 -0.01 -0.06 -0.10 -0.04 7.03 6.83 1kunA1 ASN 41 HD22 -0.04 0.56 -0.14 -0.04 7.74 8.07 1kunA1 GLU 42 H 0.01 0.13 0.09 -0.55 8.60 8.29 1kunA1 GLU 42 HA -0.04 0.25 0.72 -0.75 4.29 4.45 1kunA1 GLU 42 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 1kunA1 GLU 42 HB3 -0.05 0.02 0.18 -0.04 1.99 2.09 1kunA1 GLU 42 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.18 1kunA1 GLU 42 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.30 1kunA1 ASN 43 H 0.01 0.14 -0.23 -0.55 8.53 7.90 1kunA1 ASN 43 HA 0.01 0.10 0.61 -0.75 4.76 4.73 1kunA1 ASN 43 HB2 0.12 0.09 0.07 -0.04 2.88 3.12 1kunA1 ASN 43 HB3 0.08 0.07 0.01 -0.04 2.79 2.91 1kunA1 ASN 43 HD21 0.26 0.71 0.17 -0.04 7.03 8.12 1kunA1 ASN 43 HD22 0.38 0.31 0.20 -0.04 7.74 8.59 1kunA1 LYS 44 H -0.47 0.68 -0.28 -0.55 8.42 7.79 1kunA1 LYS 44 HA 0.21 0.18 0.73 -0.75 4.32 4.67 1kunA1 LYS 44 HB2 -0.05 -0.01 -0.06 -0.04 1.87 1.72 1kunA1 LYS 44 HB3 0.19 -0.04 -0.37 -0.04 1.79 1.52 1kunA1 LYS 44 HG2 -0.24 0.06 -0.05 -0.04 1.46 1.18 1kunA1 LYS 44 HG3 -0.38 -0.01 0.05 -0.04 1.46 1.08 1kunA1 LYS 44 HD2 0.07 -0.06 -0.06 -0.04 1.69 1.61 1kunA1 LYS 44 HD3 0.06 0.06 -0.04 -0.04 1.68 1.73 1kunA1 LYS 44 HE2 -0.05 -0.08 0.02 -0.04 2.99 2.84 1kunA1 LYS 44 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.80 1kunA1 PHE 45 H 0.23 0.82 0.28 -0.55 8.34 9.12 1kunA1 PHE 45 HA 0.03 0.19 0.69 -0.75 4.62 4.78 1kunA1 PHE 45 HB2 0.18 0.02 -0.03 -0.04 3.15 3.28 1kunA1 PHE 45 HB3 0.04 -0.15 0.10 -0.04 3.06 3.01 1kunA1 PHE 45 HD2 0.10 0.04 -0.12 -0.04 7.28 7.27 1kunA1 PHE 45 HE2 0.05 0.02 -0.08 -0.04 7.38 7.33 1kunA1 PHE 45 HZ 0.01 0.05 -0.07 -0.04 7.32 7.27 1kunA1 GLY 46 H 0.21 0.12 0.19 -0.55 8.43 8.40 1kunA1 GLY 46 HA2 0.14 0.21 0.69 -0.51 4.01 4.54 1kunA1 GLY 46 HA3 0.09 0.05 0.34 -0.51 4.01 3.98 1kunA1 SER 47 H 0.04 0.04 0.10 -0.55 8.46 8.10 1kunA1 SER 47 HA -0.76 0.22 0.62 -0.75 4.49 3.82 1kunA1 SER 47 HB2 -0.16 -0.06 0.00 -0.04 3.95 3.69 1kunA1 SER 47 HB3 -0.33 -0.02 0.03 -0.04 3.93 3.57 1kunA1 GLN 48 H -2.22 0.28 0.06 -0.55 8.47 6.04 1kunA1 GLN 48 HA -0.44 0.04 0.27 -0.75 4.36 3.48 1kunA1 GLN 48 HB2 -1.65 0.09 0.08 -0.04 2.15 0.63 1kunA1 GLN 48 HB3 -0.73 0.01 0.09 -0.04 2.02 1.34 1kunA1 GLN 48 HG2 -0.22 0.03 -0.19 -0.04 2.40 1.98 1kunA1 GLN 48 HG3 -0.13 -0.07 0.03 -0.04 2.39 2.18 1kunA1 GLN 48 HE21 -0.01 0.08 0.04 -0.04 6.97 7.04 1kunA1 GLN 48 HE22 -0.04 -0.01 0.03 -0.04 7.69 7.62 1kunA1 LYS 49 H -0.43 0.08 -0.30 -0.55 8.42 7.22 1kunA1 LYS 49 HA -0.19 0.10 0.35 -0.75 4.32 3.83 1kunA1 LYS 49 HB2 -0.19 -0.05 0.00 -0.04 1.87 1.59 1kunA1 LYS 49 HB3 -0.13 0.09 -0.04 -0.04 1.79 1.66 1kunA1 LYS 49 HG2 -0.21 -0.08 0.01 -0.04 1.46 1.14 1kunA1 LYS 49 HG3 -0.13 0.05 -0.00 -0.04 1.46 1.34 1kunA1 LYS 49 HD2 -0.10 0.05 -0.00 -0.04 1.69 1.60 1kunA1 LYS 49 HD3 -0.13 -0.02 -0.01 -0.04 1.68 1.48 1kunA1 LYS 49 HE2 -0.11 -0.03 -0.03 -0.04 2.99 2.79 1kunA1 LYS 49 HE3 -0.08 0.02 -0.01 -0.04 2.99 2.87 1kunA1 GLU 50 H -0.20 0.27 -0.29 -0.55 8.60 7.83 1kunA1 GLU 50 HA -0.11 0.14 0.41 -0.75 4.29 3.97 1kunA1 GLU 50 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 1kunA1 GLU 50 HB3 -0.02 -0.06 0.23 -0.04 1.99 2.11 1kunA1 GLU 50 HG2 0.10 0.05 -0.13 -0.04 2.34 2.31 1kunA1 GLU 50 HG3 0.02 0.08 0.04 -0.04 2.34 2.44 1kunA1 CYS 51 H -0.27 0.26 -0.08 -0.55 8.50 7.86 1kunA1 CYS 51 HA -1.43 0.02 0.28 -0.75 4.58 2.70 1kunA1 CYS 51 HB2 -0.19 -0.03 -0.11 -0.04 2.97 2.61 1kunA1 CYS 51 HB3 -0.17 0.08 0.11 -0.04 2.97 2.95 1kunA1 GLU 52 H -0.22 0.69 -0.16 -0.55 8.60 8.36 1kunA1 GLU 52 HA -0.10 -0.05 0.40 -0.75 4.29 3.78 1kunA1 GLU 52 HB2 -0.12 -0.07 0.02 -0.04 2.09 1.89 1kunA1 GLU 52 HB3 -0.15 0.14 0.10 -0.04 1.99 2.04 1kunA1 GLU 52 HG2 -0.08 0.06 -0.10 -0.04 2.34 2.17 1kunA1 GLU 52 HG3 -0.06 -0.00 0.06 -0.04 2.34 2.29 1kunA1 LYS 53 H -0.20 0.30 -0.65 -0.55 8.42 7.31 1kunA1 LYS 53 HA -0.11 0.09 0.69 -0.75 4.32 4.24 1kunA1 LYS 53 HB2 -0.12 0.14 0.22 -0.04 1.87 2.07 1kunA1 LYS 53 HB3 -0.10 -0.04 0.04 -0.04 1.79 1.65 1kunA1 LYS 53 HG2 -0.06 -0.08 0.02 -0.04 1.46 1.30 1kunA1 LYS 53 HG3 -0.07 -0.00 0.08 -0.04 1.46 1.44 1kunA1 LYS 53 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.54 1kunA1 LYS 53 HD3 -0.07 0.07 -0.01 -0.04 1.68 1.63 1kunA1 LYS 53 HE2 -0.08 -0.05 -0.04 -0.04 2.99 2.78 1kunA1 LYS 53 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1kunA1 VAL 54 H -0.30 0.34 -0.07 -0.55 8.24 7.66 1kunA1 VAL 54 HA -0.10 0.12 0.71 -0.75 4.13 4.11 1kunA1 VAL 54 HB -0.60 -0.04 0.13 -0.04 2.12 1.57 1kunA1 VAL 54 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 1kunA1 VAL 54 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.81 1kunA1 CYS 55 H -0.35 0.51 0.15 -0.55 8.50 8.26 1kunA1 CYS 55 HA -0.26 0.16 0.80 -0.75 4.58 4.52 1kunA1 CYS 55 HB2 -0.46 -0.09 -0.10 -0.04 2.97 2.28 1kunA1 CYS 55 HB3 -1.17 -0.04 -0.01 -0.04 2.97 1.71 1kunA1 ALA 56 H -0.30 0.02 0.04 -0.55 8.40 7.61 1kunA1 ALA 56 HA -0.05 -0.07 0.42 -0.75 4.34 3.88 1kunA1 ALA 56 HB3 -0.08 0.13 -0.04 -0.04 1.41 1.39 1kunA1 PRO 57 HA 0.10 0.35 0.83 -0.51 4.44 5.21 1kunA1 PRO 57 HB2 0.01 0.00 0.10 -0.04 2.28 2.35 1kunA1 PRO 57 HB3 0.03 0.02 0.08 -0.04 2.02 2.12 1kunA1 PRO 57 HG2 -0.01 0.04 0.18 -0.04 2.03 2.20 1kunA1 PRO 57 HG3 -0.01 -0.07 0.10 -0.04 2.03 2.01 1kunA1 PRO 57 HD2 -0.02 0.13 0.13 -0.04 3.68 3.88 1kunA1 PRO 57 HD3 -0.02 -0.01 0.23 -0.04 3.65 3.81 1kunA1 VAL 58 H 0.07 0.25 0.05 -0.55 8.24 8.06 1kunA1 VAL 58 HA 0.01 0.17 0.62 -0.75 4.13 4.18 1kunA1 VAL 58 HB 0.02 0.05 0.02 -0.04 2.12 2.18 1kunA1 VAL 58 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1kunA1 VAL 58 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.66