============================================================================= 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 10 1.040 3.904 2.411 -5.071 -99.200 -91.000 TRP6 10 1.020 4.437 4.282 -3.675 -99.200 -91.000 HIS 19 0.900 3.078 8.806 -2.944 -99.200 -91.000 TRP 27 1.040 -3.106 8.016 -6.699 -99.200 -91.000 TRP6 27 1.020 -2.576 7.159 -8.862 -99.200 -91.000 HIS 32 0.900 -2.242 2.371 7.436 -99.200 -91.000 HIS 36 0.900 3.939 -4.066 4.787 -99.200 -91.000 HIS 41 0.900 10.426 -6.947 -7.223 -99.200 -91.000 TRP 42 1.040 11.514 -3.139 0.129 -99.200 -91.000 TRP6 42 1.020 10.879 -2.905 2.420 -99.200 -91.000 PHE 45 1.000 0.949 -6.113 0.468 -99.200 -91.000 TYR 47 0.840 -1.852 -2.421 6.004 -99.200 -91.000 PHE 48 1.000 -8.608 -1.320 0.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bk8A8 LEU 1 HA 0.05 -0.12 0.22 -0.75 4.35 3.74 1bk8A8 LEU 1 HB2 0.04 -0.01 0.04 -0.04 1.64 1.66 1bk8A8 LEU 1 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.58 1bk8A8 LEU 1 HG 0.06 0.03 -0.22 -0.04 1.64 1.46 1bk8A8 LEU 1 HD13 0.04 -0.03 0.03 -0.04 0.93 0.93 1bk8A8 LEU 1 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 1bk8A8 CYS 2 H 0.08 0.04 0.00 -0.55 8.50 8.07 1bk8A8 CYS 2 HA 0.17 0.26 0.18 -0.75 4.58 4.44 1bk8A8 CYS 2 HB2 0.19 -0.02 0.14 -0.04 2.97 3.23 1bk8A8 CYS 2 HB3 0.31 -0.00 -0.04 -0.04 2.97 3.19 1bk8A8 ASN 3 H 0.15 0.70 0.32 -0.55 8.53 9.16 1bk8A8 ASN 3 HA 0.06 0.02 0.47 -0.75 4.76 4.56 1bk8A8 ASN 3 HB2 0.16 -0.15 0.12 -0.04 2.88 2.97 1bk8A8 ASN 3 HB3 0.06 0.00 -0.01 -0.04 2.79 2.80 1bk8A8 ASN 3 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.85 1bk8A8 ASN 3 HD22 0.04 0.01 -0.07 -0.04 7.74 7.68 1bk8A8 GLU 4 H -0.02 0.20 0.27 -0.55 8.60 8.51 1bk8A8 GLU 4 HA -0.59 0.17 0.62 -0.75 4.29 3.74 1bk8A8 GLU 4 HB2 -0.36 0.03 0.07 -0.04 2.09 1.78 1bk8A8 GLU 4 HB3 -0.13 -0.03 0.17 -0.04 1.99 1.96 1bk8A8 GLU 4 HG2 -0.04 -0.02 -0.28 -0.04 2.34 1.96 1bk8A8 GLU 4 HG3 -0.43 0.02 -0.08 -0.04 2.34 1.81 1bk8A8 ARG 5 H -0.01 0.80 0.43 -0.55 8.46 9.13 1bk8A8 ARG 5 HA 0.07 0.13 0.78 -0.75 4.34 4.57 1bk8A8 ARG 5 HB2 0.14 0.05 -0.26 -0.04 1.90 1.79 1bk8A8 ARG 5 HB3 0.19 -0.05 0.04 -0.04 1.80 1.94 1bk8A8 ARG 5 HG2 -0.07 -0.01 0.04 -0.04 1.67 1.59 1bk8A8 ARG 5 HG3 -0.03 0.04 0.07 -0.04 1.67 1.71 1bk8A8 ARG 5 HD2 -0.15 -0.02 -0.02 -0.04 3.22 2.99 1bk8A8 ARG 5 HD3 -0.14 0.02 -0.07 -0.04 3.22 2.99 1bk8A8 PRO 6 HA -2.01 0.05 0.21 -0.51 4.44 2.19 1bk8A8 PRO 6 HB2 -0.43 0.06 0.06 -0.04 2.28 1.93 1bk8A8 PRO 6 HB3 -0.76 0.04 0.08 -0.04 2.02 1.33 1bk8A8 PRO 6 HG2 -0.18 0.04 -0.03 -0.04 2.03 1.82 1bk8A8 PRO 6 HG3 -0.13 0.06 0.04 -0.04 2.03 1.96 1bk8A8 PRO 6 HD2 -0.09 0.11 0.19 -0.04 3.68 3.85 1bk8A8 PRO 6 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 1bk8A8 SER 7 H -0.53 0.08 0.07 -0.55 8.46 7.54 1bk8A8 SER 7 HA -0.10 0.09 0.49 -0.75 4.49 4.22 1bk8A8 SER 7 HB2 0.05 -0.11 0.03 -0.04 3.95 3.88 1bk8A8 SER 7 HB3 -0.15 -0.08 0.12 -0.04 3.93 3.78 1bk8A8 GLN 8 H -0.03 0.23 0.30 -0.55 8.47 8.42 1bk8A8 GLN 8 HA -0.02 0.20 0.70 -0.75 4.36 4.49 1bk8A8 GLN 8 HB2 0.05 -0.10 0.25 -0.04 2.15 2.31 1bk8A8 GLN 8 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1bk8A8 GLN 8 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 1bk8A8 GLN 8 HG3 -0.04 0.10 -0.22 -0.04 2.39 2.19 1bk8A8 GLN 8 HE21 0.03 0.58 0.04 -0.04 6.97 7.58 1bk8A8 GLN 8 HE22 0.26 -0.06 -0.02 -0.04 7.69 7.82 1bk8A8 THR 9 H 0.01 0.16 0.12 -0.55 8.28 8.03 1bk8A8 THR 9 HA -0.05 0.16 0.19 -0.75 4.39 3.94 1bk8A8 THR 9 HB -0.28 0.07 0.03 -0.04 4.32 4.09 1bk8A8 THR 9 HG23 0.33 0.02 -0.03 -0.04 1.22 1.51 1bk8A8 TRP 10 H -0.02 -0.03 -0.48 -0.55 7.97 6.89 1bk8A8 TRP 10 HA -0.50 0.12 0.64 -0.75 4.62 4.13 1bk8A8 TRP 10 HB2 -0.27 -0.04 -0.01 -0.04 3.23 2.87 1bk8A8 TRP 10 HB3 -0.18 -0.01 -0.07 -0.04 3.23 2.92 1bk8A8 TRP 10 HD1 -0.09 -0.00 -0.60 -0.04 7.22 6.48 1bk8A8 TRP 10 HE1 -0.03 0.58 -0.37 -0.04 10.20 10.35 1bk8A8 TRP 10 HE3 -0.39 0.01 -0.08 -0.04 7.59 7.10 1bk8A8 TRP 10 HZ2 -0.00 -0.02 0.04 -0.04 7.44 7.41 1bk8A8 TRP 10 HZ3 -0.69 -0.07 -0.22 -0.04 7.13 6.11 1bk8A8 TRP 10 HH2 0.06 -0.04 0.04 -0.04 7.19 7.21 1bk8A8 SER 11 H -0.00 0.28 -0.37 -0.55 8.46 7.82 1bk8A8 SER 11 HA 0.00 0.09 0.28 -0.75 4.49 4.10 1bk8A8 SER 11 HB2 -0.14 0.09 -0.18 -0.04 3.95 3.68 1bk8A8 SER 11 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.89 1bk8A8 GLY 12 H 0.23 0.13 -0.08 -0.55 8.43 8.16 1bk8A8 GLY 12 HA2 0.07 0.03 0.28 -0.51 4.01 3.88 1bk8A8 GLY 12 HA3 0.13 0.12 0.50 -0.51 4.01 4.25 1bk8A8 ASN 13 H 0.22 0.17 0.16 -0.55 8.53 8.54 1bk8A8 ASN 13 HA 0.17 0.28 0.87 -0.75 4.76 5.34 1bk8A8 ASN 13 HB2 0.18 -0.02 0.10 -0.04 2.88 3.10 1bk8A8 ASN 13 HB3 0.20 -0.01 0.06 -0.04 2.79 3.00 1bk8A8 ASN 13 HD21 0.21 0.29 0.02 -0.04 7.03 7.51 1bk8A8 ASN 13 HD22 0.32 -0.15 0.18 -0.04 7.74 8.05 1bk8A8 CYS 14 H 0.13 0.69 0.21 -0.55 8.50 8.98 1bk8A8 CYS 14 HA -0.02 0.09 0.57 -0.75 4.58 4.46 1bk8A8 CYS 14 HB2 -0.94 -0.05 -0.26 -0.04 2.97 1.67 1bk8A8 CYS 14 HB3 -0.09 0.00 -0.41 -0.04 2.97 2.43 1bk8A8 GLY 15 H 0.05 0.03 -0.01 -0.55 8.43 7.95 1bk8A8 GLY 15 HA2 -0.18 0.17 0.24 -0.51 4.01 3.73 1bk8A8 GLY 15 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 1bk8A8 ASN 16 H 0.17 0.22 0.14 -0.55 8.53 8.51 1bk8A8 ASN 16 HA 0.01 0.16 0.39 -0.75 4.76 4.57 1bk8A8 ASN 16 HB2 0.16 0.12 0.14 -0.04 2.88 3.26 1bk8A8 ASN 16 HB3 0.40 0.03 0.24 -0.04 2.79 3.43 1bk8A8 ASN 16 HD21 0.11 0.08 0.03 -0.04 7.03 7.21 1bk8A8 ASN 16 HD22 0.09 0.08 -0.04 -0.04 7.74 7.83 1bk8A8 THR 17 H -0.12 0.64 0.37 -0.55 8.28 8.63 1bk8A8 THR 17 HA -0.21 -0.02 0.43 -0.75 4.39 3.83 1bk8A8 THR 17 HB -0.13 0.12 0.16 -0.04 4.32 4.43 1bk8A8 THR 17 HG23 -0.06 0.04 0.03 -0.04 1.22 1.19 1bk8A8 ALA 18 H 0.01 0.11 -0.22 -0.55 8.40 7.75 1bk8A8 ALA 18 HA 0.04 0.14 0.43 -0.75 4.34 4.20 1bk8A8 ALA 18 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1bk8A8 HIS 19 H 0.20 0.19 -0.43 -0.55 8.41 7.82 1bk8A8 HIS 19 HA 0.13 0.17 0.80 -0.75 4.63 4.97 1bk8A8 HIS 19 HB2 0.17 -0.00 0.10 -0.04 3.26 3.49 1bk8A8 HIS 19 HB3 0.46 0.09 0.17 -0.04 3.20 3.87 1bk8A8 HIS 19 HD2 0.12 -0.05 0.06 -0.04 6.97 7.05 1bk8A8 HIS 19 HE1 -0.38 0.08 -0.03 -0.04 7.75 7.38 1bk8A8 CYS 20 H 0.06 0.49 0.06 -0.55 8.50 8.57 1bk8A8 CYS 20 HA 0.09 0.01 0.23 -0.75 4.58 4.15 1bk8A8 CYS 20 HB2 -0.68 -0.04 0.00 -0.04 2.97 2.21 1bk8A8 CYS 20 HB3 -0.20 0.11 0.14 -0.04 2.97 2.98 1bk8A8 ASP 21 H 0.01 0.59 -0.28 -0.55 8.40 8.17 1bk8A8 ASP 21 HA -0.02 -0.12 0.31 -0.75 4.63 4.04 1bk8A8 ASP 21 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 1bk8A8 ASP 21 HB3 0.07 0.04 0.05 -0.04 2.70 2.81 1bk8A8 LYS 22 H 0.12 0.34 -0.35 -0.55 8.42 7.98 1bk8A8 LYS 22 HA 0.11 0.10 0.47 -0.75 4.32 4.24 1bk8A8 LYS 22 HB2 0.30 0.03 0.12 -0.04 1.87 2.28 1bk8A8 LYS 22 HB3 0.16 -0.01 0.05 -0.04 1.79 1.95 1bk8A8 LYS 22 HG2 0.10 -0.03 0.04 -0.04 1.46 1.54 1bk8A8 LYS 22 HG3 0.15 0.15 0.17 -0.04 1.46 1.89 1bk8A8 LYS 22 HD2 0.15 -0.05 0.10 -0.04 1.69 1.85 1bk8A8 LYS 22 HD3 0.11 -0.02 0.04 -0.04 1.68 1.76 1bk8A8 LYS 22 HE2 0.06 -0.05 0.02 -0.04 2.99 2.97 1bk8A8 LYS 22 HE3 0.06 -0.02 0.03 -0.04 2.99 3.02 1bk8A8 GLN 23 H 0.08 0.64 -0.14 -0.55 8.47 8.49 1bk8A8 GLN 23 HA 0.14 0.03 0.19 -0.75 4.36 3.97 1bk8A8 GLN 23 HB2 -0.66 0.00 -0.11 -0.04 2.15 1.35 1bk8A8 GLN 23 HB3 -0.02 0.07 0.05 -0.04 2.02 2.08 1bk8A8 GLN 23 HG2 -0.18 -0.05 -0.13 -0.04 2.40 2.00 1bk8A8 GLN 23 HG3 -0.30 -0.07 -0.35 -0.04 2.39 1.62 1bk8A8 GLN 23 HE21 -1.43 0.15 -0.45 -0.04 6.97 5.20 1bk8A8 GLN 23 HE22 -2.43 0.04 -0.02 -0.04 7.69 5.24 1bk8A8 CYS 24 H 0.02 0.53 -0.27 -0.55 8.50 8.23 1bk8A8 CYS 24 HA 0.03 -0.10 0.26 -0.75 4.58 4.01 1bk8A8 CYS 24 HB2 -0.03 0.14 -0.35 -0.04 2.97 2.69 1bk8A8 CYS 24 HB3 -0.10 -0.05 -0.15 -0.04 2.97 2.63 1bk8A8 GLN 25 H 0.08 0.37 -0.63 -0.55 8.47 7.75 1bk8A8 GLN 25 HA 0.06 0.11 0.61 -0.75 4.36 4.38 1bk8A8 GLN 25 HB2 0.09 0.04 0.12 -0.04 2.15 2.35 1bk8A8 GLN 25 HB3 0.07 -0.03 0.03 -0.04 2.02 2.05 1bk8A8 GLN 25 HG2 0.05 0.19 -0.22 -0.04 2.40 2.38 1bk8A8 GLN 25 HG3 0.06 -0.07 -0.15 -0.04 2.39 2.19 1bk8A8 GLN 25 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 1bk8A8 GLN 25 HE22 0.05 -0.09 0.02 -0.04 7.69 7.63 1bk8A8 ASP 26 H 0.17 0.40 0.04 -0.55 8.40 8.46 1bk8A8 ASP 26 HA 0.14 0.02 0.40 -0.75 4.63 4.44 1bk8A8 ASP 26 HB2 0.43 -0.10 0.11 -0.04 2.71 3.11 1bk8A8 ASP 26 HB3 0.28 -0.04 -0.02 -0.04 2.70 2.88 1bk8A8 TRP 27 H 0.46 0.46 0.09 -0.55 7.97 8.43 1bk8A8 TRP 27 HA 0.03 0.06 0.54 -0.75 4.62 4.50 1bk8A8 TRP 27 HB2 0.04 -0.07 0.15 -0.04 3.23 3.31 1bk8A8 TRP 27 HB3 0.03 -0.04 0.04 -0.04 3.23 3.22 1bk8A8 TRP 27 HD1 0.06 -0.05 -0.00 -0.04 7.22 7.18 1bk8A8 TRP 27 HE1 0.03 -0.04 -0.03 -0.04 10.20 10.13 1bk8A8 TRP 27 HE3 0.00 -0.06 0.01 -0.04 7.59 7.50 1bk8A8 TRP 27 HZ2 -0.06 -0.04 -0.00 -0.04 7.44 7.30 1bk8A8 TRP 27 HZ3 -0.02 -0.04 0.01 -0.04 7.13 7.03 1bk8A8 TRP 27 HH2 -0.06 -0.02 -0.00 -0.04 7.19 7.07 1bk8A8 GLU 28 H 0.28 0.03 -0.04 -0.55 8.60 8.33 1bk8A8 GLU 28 HA 0.19 0.08 0.39 -0.75 4.29 4.20 1bk8A8 GLU 28 HB2 0.15 -0.13 0.10 -0.04 2.09 2.17 1bk8A8 GLU 28 HB3 0.14 0.05 0.14 -0.04 1.99 2.28 1bk8A8 GLU 28 HG2 0.19 -0.01 0.01 -0.04 2.34 2.49 1bk8A8 GLU 28 HG3 0.24 -0.08 0.05 -0.04 2.34 2.51 1bk8A8 LYS 29 H 0.17 -0.02 -0.00 -0.55 8.42 8.02 1bk8A8 LYS 29 HA 0.05 0.23 0.63 -0.75 4.32 4.48 1bk8A8 LYS 29 HB2 0.11 -0.12 0.01 -0.04 1.87 1.84 1bk8A8 LYS 29 HB3 0.08 -0.05 0.17 -0.04 1.79 1.95 1bk8A8 LYS 29 HG2 0.07 -0.13 0.03 -0.04 1.46 1.39 1bk8A8 LYS 29 HG3 0.08 0.37 0.18 -0.04 1.46 2.04 1bk8A8 LYS 29 HD2 0.10 -0.11 -0.41 -0.04 1.69 1.23 1bk8A8 LYS 29 HD3 0.07 -0.16 -0.07 -0.04 1.68 1.48 1bk8A8 LYS 29 HE2 0.05 -0.15 -0.00 -0.04 2.99 2.86 1bk8A8 LYS 29 HE3 0.06 -0.14 0.01 -0.04 2.99 2.88 1bk8A8 ALA 30 H -0.12 0.59 0.12 -0.55 8.40 8.45 1bk8A8 ALA 30 HA -0.65 0.02 0.73 -0.75 4.34 3.68 1bk8A8 ALA 30 HB3 -0.92 -0.01 -0.07 -0.04 1.41 0.36 1bk8A8 SER 31 H -0.13 0.36 0.40 -0.55 8.46 8.54 1bk8A8 SER 31 HA 0.03 0.06 0.47 -0.75 4.49 4.31 1bk8A8 SER 31 HB2 0.16 0.10 0.09 -0.04 3.95 4.25 1bk8A8 SER 31 HB3 0.07 0.06 0.04 -0.04 3.93 4.06 1bk8A8 HIS 32 H 0.06 0.31 0.02 -0.55 8.41 8.24 1bk8A8 HIS 32 HA -0.01 0.19 0.10 -0.75 4.63 4.15 1bk8A8 HIS 32 HB2 -0.02 -0.05 0.23 -0.04 3.26 3.39 1bk8A8 HIS 32 HB3 -0.02 0.17 -0.03 -0.04 3.20 3.28 1bk8A8 HIS 32 HD2 0.00 -0.06 -0.18 -0.04 6.97 6.69 1bk8A8 HIS 32 HE1 -0.33 -0.05 -0.14 -0.04 7.75 7.18 1bk8A8 GLY 33 H -0.13 0.24 0.24 -0.55 8.43 8.23 1bk8A8 GLY 33 HA2 -0.08 0.19 0.86 -0.51 4.01 4.47 1bk8A8 GLY 33 HA3 -0.09 0.04 0.13 -0.51 4.01 3.58 1bk8A8 ALA 34 H 0.04 0.81 0.18 -0.55 8.40 8.88 1bk8A8 ALA 34 HA -0.11 -0.05 0.36 -0.75 4.34 3.78 1bk8A8 ALA 34 HB3 -0.07 0.06 0.01 -0.04 1.41 1.37 1bk8A8 CYS 35 H -0.19 0.04 0.15 -0.55 8.50 7.96 1bk8A8 CYS 35 HA -0.21 0.17 0.77 -0.75 4.58 4.55 1bk8A8 CYS 35 HB2 -0.05 -0.02 0.03 -0.04 2.97 2.89 1bk8A8 CYS 35 HB3 0.13 0.04 -0.16 -0.04 2.97 2.94 1bk8A8 HIS 36 H -0.03 0.66 0.38 -0.55 8.41 8.88 1bk8A8 HIS 36 HA -0.14 0.06 0.42 -0.75 4.63 4.23 1bk8A8 HIS 36 HB2 -0.32 0.01 -0.18 -0.04 3.26 2.73 1bk8A8 HIS 36 HB3 -0.27 0.01 0.08 -0.04 3.20 2.97 1bk8A8 HIS 36 HD2 -0.36 -0.04 -0.07 -0.04 6.97 6.46 1bk8A8 HIS 36 HE1 0.06 -0.04 -0.15 -0.04 7.75 7.58 1bk8A8 LYS 37 H -1.20 0.17 0.09 -0.55 8.42 6.92 1bk8A8 LYS 37 HA -0.94 0.16 0.30 -0.75 4.32 3.09 1bk8A8 LYS 37 HB2 -2.95 -0.00 -0.06 -0.04 1.87 -1.18 1bk8A8 LYS 37 HB3 -0.92 0.00 0.04 -0.04 1.79 0.88 1bk8A8 LYS 37 HG2 -0.43 -0.09 -0.63 -0.04 1.46 0.27 1bk8A8 LYS 37 HG3 -0.65 0.19 -0.58 -0.04 1.46 0.38 1bk8A8 LYS 37 HD2 -0.25 -0.00 -0.12 -0.04 1.69 1.28 1bk8A8 LYS 37 HD3 -0.16 -0.10 -0.12 -0.04 1.68 1.27 1bk8A8 LYS 37 HE2 0.18 0.10 -0.04 -0.04 2.99 3.20 1bk8A8 LYS 37 HE3 0.13 -0.02 -0.05 -0.04 2.99 3.01 1bk8A8 ARG 38 H -0.21 0.84 0.12 -0.55 8.46 8.66 1bk8A8 ARG 38 HA -0.13 0.07 0.65 -0.75 4.34 4.18 1bk8A8 ARG 38 HB2 0.07 0.07 0.18 -0.04 1.90 2.18 1bk8A8 ARG 38 HB3 0.03 -0.00 0.04 -0.04 1.80 1.82 1bk8A8 ARG 38 HG2 0.01 0.00 -0.30 -0.04 1.67 1.34 1bk8A8 ARG 38 HG3 0.25 -0.01 -0.04 -0.04 1.67 1.83 1bk8A8 ARG 38 HD2 -0.09 -0.03 0.05 -0.04 3.22 3.10 1bk8A8 ARG 38 HD3 -0.22 0.09 -0.09 -0.04 3.22 2.96 1bk8A8 GLU 39 H -0.08 0.18 0.02 -0.55 8.60 8.17 1bk8A8 GLU 39 HA -0.04 0.04 0.36 -0.75 4.29 3.89 1bk8A8 GLU 39 HB2 0.04 0.09 -0.23 -0.04 2.09 1.95 1bk8A8 GLU 39 HB3 0.03 0.04 0.16 -0.04 1.99 2.18 1bk8A8 GLU 39 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1bk8A8 GLU 39 HG3 -0.01 0.02 0.06 -0.04 2.34 2.36 1bk8A8 ASN 40 H -0.12 0.08 -0.13 -0.55 8.53 7.81 1bk8A8 ASN 40 HA -0.13 -0.01 0.28 -0.75 4.76 4.15 1bk8A8 ASN 40 HB2 -0.12 -0.04 -0.03 -0.04 2.88 2.66 1bk8A8 ASN 40 HB3 -0.24 0.22 -0.07 -0.04 2.79 2.66 1bk8A8 ASN 40 HD21 -0.07 -0.02 0.05 -0.04 7.03 6.94 1bk8A8 ASN 40 HD22 -0.08 -0.00 0.02 -0.04 7.74 7.63 1bk8A8 HIS 41 H -0.06 0.61 -0.86 -0.55 8.41 7.56 1bk8A8 HIS 41 HA 0.08 0.03 0.41 -0.75 4.63 4.40 1bk8A8 HIS 41 HB2 0.00 0.17 0.18 -0.04 3.26 3.57 1bk8A8 HIS 41 HB3 0.04 -0.01 -0.06 -0.04 3.20 3.13 1bk8A8 HIS 41 HD2 0.01 0.17 0.15 -0.04 6.97 7.26 1bk8A8 HIS 41 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.73 1bk8A8 TRP 42 H 0.35 0.21 0.23 -0.55 7.97 8.22 1bk8A8 TRP 42 HA 0.01 0.15 0.43 -0.75 4.62 4.45 1bk8A8 TRP 42 HB2 -0.01 0.13 0.21 -0.04 3.23 3.52 1bk8A8 TRP 42 HB3 -0.09 -0.09 -0.10 -0.04 3.23 2.91 1bk8A8 TRP 42 HD1 -0.02 0.11 0.10 -0.04 7.22 7.37 1bk8A8 TRP 42 HE1 -0.02 0.03 -0.02 -0.04 10.20 10.15 1bk8A8 TRP 42 HE3 -0.11 -0.05 -0.32 -0.04 7.59 7.08 1bk8A8 TRP 42 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.40 1bk8A8 TRP 42 HZ3 -0.07 0.13 -0.15 -0.04 7.13 6.99 1bk8A8 TRP 42 HH2 -0.01 0.05 -0.00 -0.04 7.19 7.18 1bk8A8 LYS 43 H 0.06 0.79 0.44 -0.55 8.42 9.16 1bk8A8 LYS 43 HA -0.06 0.16 0.85 -0.75 4.32 4.52 1bk8A8 LYS 43 HB2 0.24 -0.03 0.01 -0.04 1.87 2.05 1bk8A8 LYS 43 HB3 -0.09 -0.04 0.07 -0.04 1.79 1.69 1bk8A8 LYS 43 HG2 0.13 0.16 0.15 -0.04 1.46 1.86 1bk8A8 LYS 43 HG3 0.13 -0.03 0.04 -0.04 1.46 1.55 1bk8A8 LYS 43 HD2 0.10 0.00 -0.61 -0.04 1.69 1.14 1bk8A8 LYS 43 HD3 0.11 0.09 -0.10 -0.04 1.68 1.74 1bk8A8 LYS 43 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1bk8A8 LYS 43 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.91 1bk8A8 CYS 44 H -0.46 0.22 0.00 -0.55 8.50 7.71 1bk8A8 CYS 44 HA -0.30 0.01 0.50 -0.75 4.58 4.04 1bk8A8 CYS 44 HB2 -1.31 -0.06 -0.02 -0.04 2.97 1.53 1bk8A8 CYS 44 HB3 -0.58 -0.01 0.08 -0.04 2.97 2.42 1bk8A8 PHE 45 H 0.16 0.53 0.21 -0.55 8.34 8.68 1bk8A8 PHE 45 HA -0.03 0.08 0.73 -0.75 4.62 4.64 1bk8A8 PHE 45 HB2 0.28 0.14 0.12 -0.04 3.15 3.65 1bk8A8 PHE 45 HB3 -0.16 0.08 -0.06 -0.04 3.06 2.87 1bk8A8 PHE 45 HD2 -0.04 0.06 -0.28 -0.04 7.28 6.98 1bk8A8 PHE 45 HE2 -0.04 0.04 -0.11 -0.04 7.38 7.23 1bk8A8 PHE 45 HZ -0.04 0.01 -0.05 -0.04 7.32 7.20 1bk8A8 CYS 46 H -0.01 0.80 0.37 -0.55 8.50 9.11 1bk8A8 CYS 46 HA -0.01 0.15 0.92 -0.75 4.58 4.88 1bk8A8 CYS 46 HB2 0.14 0.07 0.12 -0.04 2.97 3.27 1bk8A8 CYS 46 HB3 -0.31 0.01 0.10 -0.04 2.97 2.73 1bk8A8 TYR 47 H -0.12 0.67 0.26 -0.55 8.29 8.55 1bk8A8 TYR 47 HA 0.08 0.26 0.63 -0.75 4.56 4.77 1bk8A8 TYR 47 HB2 -0.12 0.01 -0.03 -0.04 3.06 2.89 1bk8A8 TYR 47 HB3 0.13 -0.01 -0.13 -0.04 2.98 2.93 1bk8A8 TYR 47 HD2 -0.09 0.01 -0.31 -0.04 7.15 6.71 1bk8A8 TYR 47 HE2 0.10 0.06 -0.14 -0.04 6.85 6.83 1bk8A8 PHE 48 H 0.31 0.74 0.21 -0.55 8.34 9.05 1bk8A8 PHE 48 HA 0.09 -0.07 0.82 -0.75 4.62 4.70 1bk8A8 PHE 48 HB2 0.03 0.11 0.11 -0.04 3.15 3.36 1bk8A8 PHE 48 HB3 0.04 -0.01 0.16 -0.04 3.06 3.21 1bk8A8 PHE 48 HD2 0.02 0.17 0.03 -0.04 7.28 7.46 1bk8A8 PHE 48 HE2 0.01 0.02 -0.12 -0.04 7.38 7.25 1bk8A8 PHE 48 HZ 0.02 -0.05 -0.01 -0.04 7.32 7.23 1bk8A8 ASN 49 H 0.22 0.14 0.19 -0.55 8.53 8.54 1bk8A8 ASN 49 HA 0.11 0.02 0.30 -0.75 4.76 4.43 1bk8A8 ASN 49 HB2 0.11 0.28 0.11 -0.04 2.88 3.34 1bk8A8 ASN 49 HB3 0.08 0.03 0.21 -0.04 2.79 3.07 1bk8A8 ASN 49 HD21 0.09 0.07 -0.02 -0.04 7.03 7.13 1bk8A8 ASN 49 HD22 0.07 -0.02 0.02 -0.04 7.74 7.76 1bk8A8 CYS 50 H 0.10 -0.02 -0.59 -0.55 8.50 7.44 1bk8A8 CYS 50 HA 0.09 0.10 -0.00 -0.75 4.58 4.02 1bk8A8 CYS 50 HB2 0.17 0.06 -0.23 -0.04 2.97 2.93 1bk8A8 CYS 50 HB3 0.09 -0.01 -0.07 -0.04 2.97 2.94