============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 12 1.040 -3.660 9.271 1.375 -99.200 -91.000 TRP6 12 1.020 -2.105 7.656 0.640 -99.200 -91.000 PHE 20 1.000 -1.979 1.630 -0.670 -99.200 -91.000 TYR 27 0.840 8.026 -3.577 -4.301 -99.200 -91.000 PHE 31 1.000 1.109 -1.588 3.819 -99.200 -91.000 PHE 32 1.000 10.463 -0.709 8.185 -99.200 -91.000 PHE 50 1.000 -6.128 5.603 0.422 -99.200 -91.000 TYR 51 0.840 -4.152 -3.109 2.874 -99.200 -91.000 TYR 52 0.840 -5.964 -2.255 8.726 -99.200 -91.000 TYR 53 0.840 -12.620 4.994 5.789 -99.200 -91.000 TRP 54 1.040 -8.699 1.149 -1.970 -99.200 -91.000 TRP6 54 1.020 -8.326 -1.089 -2.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqkA12 GLY 1 HA2 0.01 -0.01 0.15 -0.51 4.01 3.65 2yqkA12 GLY 1 HA3 0.01 -0.09 0.20 -0.51 4.01 3.63 2yqkA12 SER 2 H 0.02 0.11 0.08 -0.55 8.46 8.12 2yqkA12 SER 2 HA 0.02 0.01 0.31 -0.75 4.49 4.08 2yqkA12 SER 2 HB2 0.01 0.18 -0.21 -0.04 3.95 3.89 2yqkA12 SER 2 HB3 0.01 -0.01 0.23 -0.04 3.93 4.12 2yqkA12 SER 3 H 0.01 0.00 -0.19 -0.55 8.46 7.74 2yqkA12 SER 3 HA 0.01 0.18 0.78 -0.75 4.49 4.71 2yqkA12 SER 3 HB2 0.01 0.04 -0.21 -0.04 3.95 3.75 2yqkA12 SER 3 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.79 2yqkA12 GLY 4 H 0.01 0.05 0.07 -0.55 8.43 8.02 2yqkA12 GLY 4 HA2 0.01 0.23 0.83 -0.51 4.01 4.57 2yqkA12 GLY 4 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 2yqkA12 SER 5 H 0.01 -0.03 0.20 -0.55 8.46 8.10 2yqkA12 SER 5 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2yqkA12 SER 5 HB2 0.02 0.06 0.00 -0.04 3.95 4.00 2yqkA12 SER 5 HB3 0.02 -0.05 0.08 -0.04 3.93 3.94 2yqkA12 SER 6 H 0.01 -0.14 0.18 -0.55 8.46 7.96 2yqkA12 SER 6 HA -0.00 0.11 0.43 -0.75 4.49 4.27 2yqkA12 SER 6 HB2 0.01 -0.06 0.15 -0.04 3.95 4.00 2yqkA12 SER 6 HB3 0.01 0.02 -0.07 -0.04 3.93 3.85 2yqkA12 GLY 7 H 0.01 0.18 0.13 -0.55 8.43 8.20 2yqkA12 GLY 7 HA2 0.01 0.05 0.71 -0.51 4.01 4.27 2yqkA12 GLY 7 HA3 0.01 0.07 0.30 -0.51 4.01 3.89 2yqkA12 ILE 8 H 0.00 0.09 0.10 -0.55 8.25 7.90 2yqkA12 ILE 8 HA 0.01 0.09 0.57 -0.75 4.18 4.09 2yqkA12 ILE 8 HB -0.00 -0.05 0.11 -0.04 1.89 1.91 2yqkA12 ILE 8 HG12 -0.00 0.02 0.02 -0.04 1.49 1.49 2yqkA12 ILE 8 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.17 2yqkA12 ILE 8 HG23 0.00 -0.00 0.00 -0.04 0.93 0.89 2yqkA12 ILE 8 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.72 2yqkA12 GLU 9 H 0.00 0.05 0.13 -0.55 8.60 8.23 2yqkA12 GLU 9 HA -0.00 -0.00 0.36 -0.75 4.29 3.89 2yqkA12 GLU 9 HB2 -0.01 -0.03 -0.50 -0.04 2.09 1.51 2yqkA12 GLU 9 HB3 -0.02 0.05 -0.06 -0.04 1.99 1.92 2yqkA12 GLU 9 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.29 2yqkA12 GLU 9 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.31 2yqkA12 LYS 10 H -0.01 0.14 0.08 -0.55 8.42 8.07 2yqkA12 LYS 10 HA 0.02 0.20 0.86 -0.75 4.32 4.64 2yqkA12 LYS 10 HB2 0.00 -0.02 0.10 -0.04 1.87 1.91 2yqkA12 LYS 10 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.68 2yqkA12 LYS 10 HG2 0.04 0.02 -0.09 -0.04 1.46 1.39 2yqkA12 LYS 10 HG3 0.03 0.09 -0.09 -0.04 1.46 1.45 2yqkA12 LYS 10 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2yqkA12 LYS 10 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2yqkA12 LYS 10 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2yqkA12 LYS 10 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 2yqkA12 CYS 11 H -0.00 0.24 0.05 -0.55 8.50 8.25 2yqkA12 CYS 11 HA -0.15 0.18 0.74 -0.75 4.58 4.59 2yqkA12 CYS 11 HB2 -0.07 0.06 0.08 -0.04 2.97 2.99 2yqkA12 CYS 11 HB3 -0.36 -0.01 -0.05 -0.04 2.97 2.50 2yqkA12 TRP 12 H 0.09 0.10 0.02 -0.55 7.97 7.63 2yqkA12 TRP 12 HA -0.19 0.13 0.76 -0.75 4.62 4.57 2yqkA12 TRP 12 HB2 -0.21 0.01 0.17 -0.04 3.23 3.16 2yqkA12 TRP 12 HB3 -0.37 0.05 0.11 -0.04 3.23 2.98 2yqkA12 TRP 12 HD1 -0.20 0.01 -0.01 -0.04 7.22 6.98 2yqkA12 TRP 12 HE1 -0.20 -0.02 -0.03 -0.04 10.20 9.91 2yqkA12 TRP 12 HE3 -0.41 -0.05 -0.16 -0.04 7.59 6.92 2yqkA12 TRP 12 HZ2 -0.25 -0.12 -0.60 -0.04 7.44 6.43 2yqkA12 TRP 12 HZ3 -0.23 0.08 -0.23 -0.04 7.13 6.71 2yqkA12 TRP 12 HH2 -0.28 -0.02 -0.09 -0.04 7.19 6.75 2yqkA12 THR 13 H -0.04 0.31 -0.09 -0.55 8.28 7.91 2yqkA12 THR 13 HA 0.05 0.18 0.41 -0.75 4.39 4.27 2yqkA12 THR 13 HB 0.01 -0.15 0.13 -0.04 4.32 4.27 2yqkA12 THR 13 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.21 2yqkA12 GLU 14 H 0.05 0.20 0.15 -0.55 8.60 8.44 2yqkA12 GLU 14 HA 0.08 0.14 0.38 -0.75 4.29 4.14 2yqkA12 GLU 14 HB2 0.04 -0.03 0.17 -0.04 2.09 2.24 2yqkA12 GLU 14 HB3 0.05 0.06 -0.03 -0.04 1.99 2.03 2yqkA12 GLU 14 HG2 0.06 0.04 0.05 -0.04 2.34 2.45 2yqkA12 GLU 14 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 2yqkA12 ASP 15 H 0.04 0.07 -0.16 -0.55 8.40 7.79 2yqkA12 ASP 15 HA 0.05 0.11 0.38 -0.75 4.63 4.41 2yqkA12 ASP 15 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 2yqkA12 ASP 15 HB3 0.01 0.10 -0.06 -0.04 2.70 2.72 2yqkA12 GLU 16 H 0.04 0.02 -0.30 -0.55 8.60 7.81 2yqkA12 GLU 16 HA 0.05 0.08 0.34 -0.75 4.29 4.02 2yqkA12 GLU 16 HB2 0.10 0.06 0.11 -0.04 2.09 2.31 2yqkA12 GLU 16 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.91 2yqkA12 GLU 16 HG2 -0.15 0.02 0.04 -0.04 2.34 2.22 2yqkA12 GLU 16 HG3 -0.14 -0.09 0.12 -0.04 2.34 2.19 2yqkA12 VAL 17 H 0.20 0.55 -0.18 -0.55 8.24 8.27 2yqkA12 VAL 17 HA 0.14 0.01 0.35 -0.75 4.13 3.88 2yqkA12 VAL 17 HB 0.13 0.04 0.09 -0.04 2.12 2.33 2yqkA12 VAL 17 HG13 0.16 0.00 -0.09 -0.04 0.97 1.00 2yqkA12 VAL 17 HG23 0.04 0.05 -0.08 -0.04 0.95 0.93 2yqkA12 LYS 18 H 0.12 0.65 -0.12 -0.55 8.42 8.51 2yqkA12 LYS 18 HA 0.08 0.01 0.36 -0.75 4.32 4.02 2yqkA12 LYS 18 HB2 0.07 0.16 0.21 -0.04 1.87 2.27 2yqkA12 LYS 18 HB3 0.06 -0.02 -0.03 -0.04 1.79 1.76 2yqkA12 LYS 18 HG2 0.06 -0.02 0.04 -0.04 1.46 1.51 2yqkA12 LYS 18 HG3 0.07 0.01 0.04 -0.04 1.46 1.54 2yqkA12 LYS 18 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.60 2yqkA12 LYS 18 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 2yqkA12 LYS 18 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 2yqkA12 LYS 18 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 2yqkA12 ARG 19 H 0.11 0.65 -0.14 -0.55 8.46 8.52 2yqkA12 ARG 19 HA 0.07 0.00 0.42 -0.75 4.34 4.07 2yqkA12 ARG 19 HB2 0.10 0.18 0.19 -0.04 1.90 2.33 2yqkA12 ARG 19 HB3 0.10 -0.06 -0.02 -0.04 1.80 1.78 2yqkA12 ARG 19 HG2 0.05 -0.02 0.06 -0.04 1.67 1.72 2yqkA12 ARG 19 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 2yqkA12 ARG 19 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.09 2yqkA12 ARG 19 HD3 0.03 0.04 0.01 -0.04 3.22 3.27 2yqkA12 PHE 20 H 0.29 0.65 -0.11 -0.55 8.34 8.62 2yqkA12 PHE 20 HA 0.09 -0.06 0.37 -0.75 4.62 4.27 2yqkA12 PHE 20 HB2 0.23 -0.04 0.09 -0.04 3.15 3.39 2yqkA12 PHE 20 HB3 0.04 0.18 0.21 -0.04 3.06 3.44 2yqkA12 PHE 20 HD2 -0.06 -0.01 -0.05 -0.04 7.28 7.12 2yqkA12 PHE 20 HE2 -0.37 -0.01 -0.05 -0.04 7.38 6.91 2yqkA12 PHE 20 HZ 0.07 -0.01 0.00 -0.04 7.32 7.35 2yqkA12 VAL 21 H 0.13 0.66 -0.10 -0.55 8.24 8.39 2yqkA12 VAL 21 HA -0.32 0.02 0.41 -0.75 4.13 3.49 2yqkA12 VAL 21 HB 0.00 0.10 0.10 -0.04 2.12 2.28 2yqkA12 VAL 21 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 2yqkA12 VAL 21 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.91 2yqkA12 LYS 22 H -0.00 0.57 -0.15 -0.55 8.42 8.28 2yqkA12 LYS 22 HA -0.03 0.02 0.42 -0.75 4.32 3.98 2yqkA12 LYS 22 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2yqkA12 LYS 22 HB3 0.02 0.09 0.22 -0.04 1.79 2.08 2yqkA12 LYS 22 HG2 -0.02 -0.03 -0.18 -0.04 1.46 1.19 2yqkA12 LYS 22 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2yqkA12 LYS 22 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2yqkA12 LYS 22 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 2yqkA12 LYS 22 HE2 0.05 0.04 -0.03 -0.04 2.99 3.01 2yqkA12 LYS 22 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 2yqkA12 GLY 23 H -0.01 0.81 0.00 -0.55 8.43 8.68 2yqkA12 GLY 23 HA2 0.14 0.01 0.50 -0.51 4.01 4.15 2yqkA12 GLY 23 HA3 0.11 0.05 0.33 -0.51 4.01 3.98 2yqkA12 LEU 24 H -0.23 0.62 -0.15 -0.55 8.37 8.07 2yqkA12 LEU 24 HA -0.17 0.01 0.50 -0.75 4.35 3.94 2yqkA12 LEU 24 HB2 -0.73 -0.07 0.11 -0.04 1.64 0.91 2yqkA12 LEU 24 HB3 -0.47 0.09 0.20 -0.04 1.64 1.41 2yqkA12 LEU 24 HG -0.15 0.04 -0.31 -0.04 1.64 1.19 2yqkA12 LEU 24 HD13 -0.20 -0.03 0.04 -0.04 0.93 0.71 2yqkA12 LEU 24 HD23 -0.23 -0.02 -0.04 -0.04 0.89 0.56 2yqkA12 ARG 25 H -0.12 0.51 -0.21 -0.55 8.46 8.09 2yqkA12 ARG 25 HA -0.05 0.07 0.52 -0.75 4.34 4.13 2yqkA12 ARG 25 HB2 -0.03 -0.06 0.05 -0.04 1.90 1.82 2yqkA12 ARG 25 HB3 -0.05 0.01 0.09 -0.04 1.80 1.81 2yqkA12 ARG 25 HG2 -0.06 0.16 0.25 -0.04 1.67 1.98 2yqkA12 ARG 25 HG3 -0.05 0.00 -0.22 -0.04 1.67 1.35 2yqkA12 ARG 25 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.08 2yqkA12 ARG 25 HD3 -0.02 -0.02 -0.08 -0.04 3.22 3.06 2yqkA12 GLN 26 H -0.08 0.30 -0.24 -0.55 8.47 7.90 2yqkA12 GLN 26 HA -0.14 0.05 0.53 -0.75 4.36 4.05 2yqkA12 GLN 26 HB2 -0.18 -0.00 0.26 -0.04 2.15 2.19 2yqkA12 GLN 26 HB3 -0.47 -0.08 -0.01 -0.04 2.02 1.43 2yqkA12 GLN 26 HG2 -0.10 -0.00 0.04 -0.04 2.40 2.30 2yqkA12 GLN 26 HG3 -0.11 -0.08 -0.02 -0.04 2.39 2.13 2yqkA12 GLN 26 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.85 2yqkA12 GLN 26 HE22 -0.08 -0.04 -0.01 -0.04 7.69 7.53 2yqkA12 TYR 27 H -0.02 0.47 0.07 -0.55 8.29 8.27 2yqkA12 TYR 27 HA -0.05 0.08 0.57 -0.75 4.56 4.41 2yqkA12 TYR 27 HB2 -0.08 0.05 0.17 -0.04 3.06 3.16 2yqkA12 TYR 27 HB3 -0.07 -0.09 -0.05 -0.04 2.98 2.72 2yqkA12 TYR 27 HD2 -0.04 0.04 0.06 -0.04 7.15 7.17 2yqkA12 TYR 27 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 2yqkA12 GLY 28 H 0.04 0.20 0.07 -0.55 8.43 8.19 2yqkA12 GLY 28 HA2 -0.07 0.32 0.31 -0.51 4.01 4.06 2yqkA12 GLY 28 HA3 -0.05 0.10 0.83 -0.51 4.01 4.38 2yqkA12 LYS 29 H -0.13 0.25 0.02 -0.55 8.42 8.01 2yqkA12 LYS 29 HA -0.58 0.14 0.86 -0.75 4.32 3.99 2yqkA12 LYS 29 HB2 -0.17 0.07 0.06 -0.04 1.87 1.79 2yqkA12 LYS 29 HB3 -0.15 0.03 0.23 -0.04 1.79 1.86 2yqkA12 LYS 29 HG2 -0.24 -0.06 -0.02 -0.04 1.46 1.09 2yqkA12 LYS 29 HG3 -0.34 -0.00 0.03 -0.04 1.46 1.11 2yqkA12 LYS 29 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 2yqkA12 LYS 29 HD3 -0.06 0.04 0.04 -0.04 1.68 1.66 2yqkA12 LYS 29 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.85 2yqkA12 LYS 29 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 2yqkA12 ASN 30 H -0.54 0.32 -0.16 -0.55 8.53 7.61 2yqkA12 ASN 30 HA -0.19 0.13 0.51 -0.75 4.76 4.46 2yqkA12 ASN 30 HB2 -0.11 0.22 -0.30 -0.04 2.88 2.64 2yqkA12 ASN 30 HB3 -0.14 -0.00 -0.00 -0.04 2.79 2.60 2yqkA12 ASN 30 HD21 -0.04 0.09 -0.03 -0.04 7.03 7.02 2yqkA12 ASN 30 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2yqkA12 PHE 31 H -0.66 0.27 0.07 -0.55 8.34 7.47 2yqkA12 PHE 31 HA 0.00 0.08 0.34 -0.75 4.62 4.29 2yqkA12 PHE 31 HB2 0.09 0.03 0.01 -0.04 3.15 3.24 2yqkA12 PHE 31 HB3 0.10 0.02 0.05 -0.04 3.06 3.18 2yqkA12 PHE 31 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.25 2yqkA12 PHE 31 HE2 -0.21 0.08 0.01 -0.04 7.38 7.21 2yqkA12 PHE 31 HZ -0.97 0.09 0.00 -0.04 7.32 6.40 2yqkA12 PHE 32 H 0.21 0.06 -0.46 -0.55 8.34 7.60 2yqkA12 PHE 32 HA 0.05 0.08 0.32 -0.75 4.62 4.31 2yqkA12 PHE 32 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 2yqkA12 PHE 32 HB3 -0.03 0.05 -0.03 -0.04 3.06 3.00 2yqkA12 PHE 32 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.20 2yqkA12 PHE 32 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 2yqkA12 PHE 32 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2yqkA12 ARG 33 H 0.04 0.25 -0.21 -0.55 8.46 7.98 2yqkA12 ARG 33 HA -0.12 0.19 0.77 -0.75 4.34 4.43 2yqkA12 ARG 33 HB2 -0.05 -0.03 0.05 -0.04 1.90 1.83 2yqkA12 ARG 33 HB3 -0.25 0.05 -0.03 -0.04 1.80 1.54 2yqkA12 ARG 33 HG2 -0.13 0.02 -0.05 -0.04 1.67 1.47 2yqkA12 ARG 33 HG3 -0.08 0.02 0.01 -0.04 1.67 1.58 2yqkA12 ARG 33 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.14 2yqkA12 ARG 33 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2yqkA12 ILE 34 H -0.13 0.55 0.10 -0.55 8.25 8.22 2yqkA12 ILE 34 HA -0.27 0.08 0.32 -0.75 4.18 3.56 2yqkA12 ILE 34 HB 0.08 -0.09 -0.05 -0.04 1.89 1.80 2yqkA12 ILE 34 HG12 -0.22 0.05 -0.02 -0.04 1.49 1.26 2yqkA12 ILE 34 HG13 -0.27 0.09 0.02 -0.04 1.21 1.00 2yqkA12 ILE 34 HG23 0.08 -0.00 -0.07 -0.04 0.93 0.89 2yqkA12 ILE 34 HD13 -0.09 -0.04 -0.32 -0.04 0.88 0.39 2yqkA12 ARG 35 H 0.03 0.46 -0.51 -0.55 8.46 7.88 2yqkA12 ARG 35 HA 0.05 -0.09 0.47 -0.75 4.34 4.02 2yqkA12 ARG 35 HB2 0.11 -0.11 0.01 -0.04 1.90 1.86 2yqkA12 ARG 35 HB3 0.02 0.17 0.01 -0.04 1.80 1.96 2yqkA12 ARG 35 HG2 -0.03 0.07 -0.53 -0.04 1.67 1.13 2yqkA12 ARG 35 HG3 0.01 -0.04 -0.13 -0.04 1.67 1.48 2yqkA12 ARG 35 HD2 0.03 -0.14 -0.47 -0.04 3.22 2.60 2yqkA12 ARG 35 HD3 0.03 -0.03 -0.16 -0.04 3.22 3.02 2yqkA12 LYS 36 H -0.08 0.21 -0.26 -0.55 8.42 7.74 2yqkA12 LYS 36 HA -0.08 0.02 0.31 -0.75 4.32 3.83 2yqkA12 LYS 36 HB2 -0.16 0.06 0.18 -0.04 1.87 1.90 2yqkA12 LYS 36 HB3 -0.11 0.07 0.12 -0.04 1.79 1.83 2yqkA12 LYS 36 HG2 -0.07 -0.00 -0.07 -0.04 1.46 1.28 2yqkA12 LYS 36 HG3 -0.08 -0.01 0.12 -0.04 1.46 1.45 2yqkA12 LYS 36 HD2 -0.14 -0.01 0.04 -0.04 1.69 1.54 2yqkA12 LYS 36 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.55 2yqkA12 LYS 36 HE2 -0.10 0.01 0.04 -0.04 2.99 2.90 2yqkA12 LYS 36 HE3 -0.19 0.03 0.06 -0.04 2.99 2.85 2yqkA12 GLU 37 H -0.06 0.16 -0.76 -0.55 8.60 7.40 2yqkA12 GLU 37 HA -0.02 0.15 0.74 -0.75 4.29 4.40 2yqkA12 GLU 37 HB2 -0.05 0.01 0.00 -0.04 2.09 2.02 2yqkA12 GLU 37 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 2yqkA12 GLU 37 HG2 -0.05 -0.02 -0.22 -0.04 2.34 2.01 2yqkA12 GLU 37 HG3 -0.08 -0.05 -0.10 -0.04 2.34 2.07 2yqkA12 LEU 38 H 0.00 0.25 -0.12 -0.55 8.37 7.96 2yqkA12 LEU 38 HA 0.03 0.09 0.69 -0.75 4.35 4.41 2yqkA12 LEU 38 HB2 0.07 -0.02 0.26 -0.04 1.64 1.91 2yqkA12 LEU 38 HB3 0.08 -0.08 -0.00 -0.04 1.64 1.60 2yqkA12 LEU 38 HG 0.07 0.08 0.07 -0.04 1.64 1.82 2yqkA12 LEU 38 HD13 0.12 -0.08 -0.24 -0.04 0.93 0.68 2yqkA12 LEU 38 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2yqkA12 LEU 39 H 0.02 0.07 0.14 -0.55 8.37 8.05 2yqkA12 LEU 39 HA -0.06 0.20 0.94 -0.75 4.35 4.68 2yqkA12 LEU 39 HB2 -0.07 -0.03 0.19 -0.04 1.64 1.70 2yqkA12 LEU 39 HB3 -0.15 -0.09 0.13 -0.04 1.64 1.48 2yqkA12 LEU 39 HG 0.03 -0.02 -0.10 -0.04 1.64 1.51 2yqkA12 LEU 39 HD13 -0.29 -0.01 -0.01 -0.04 0.93 0.59 2yqkA12 LEU 39 HD23 -0.08 0.08 -0.13 -0.04 0.89 0.72 2yqkA12 PRO 40 HA -0.06 0.02 0.21 -0.51 4.44 4.11 2yqkA12 PRO 40 HB2 -0.05 -0.04 -0.01 -0.04 2.28 2.14 2yqkA12 PRO 40 HB3 -0.05 0.17 0.14 -0.04 2.02 2.24 2yqkA12 PRO 40 HG2 -0.04 -0.08 -0.04 -0.04 2.03 1.83 2yqkA12 PRO 40 HG3 -0.04 0.15 -0.07 -0.04 2.03 2.04 2yqkA12 PRO 40 HD2 -0.04 0.08 0.00 -0.04 3.68 3.68 2yqkA12 PRO 40 HD3 -0.03 0.16 -0.85 -0.04 3.65 2.89 2yqkA12 ASN 41 H -0.07 0.04 -0.36 -0.55 8.53 7.59 2yqkA12 ASN 41 HA -0.06 0.16 0.64 -0.75 4.76 4.75 2yqkA12 ASN 41 HB2 -0.06 -0.00 0.05 -0.04 2.88 2.82 2yqkA12 ASN 41 HB3 -0.09 -0.03 -0.07 -0.04 2.79 2.57 2yqkA12 ASN 41 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.86 2yqkA12 ASN 41 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.65 2yqkA12 LYS 42 H -0.10 0.03 -0.30 -0.55 8.42 7.49 2yqkA12 LYS 42 HA -0.12 0.10 0.54 -0.75 4.32 4.08 2yqkA12 LYS 42 HB2 -0.16 0.14 0.06 -0.04 1.87 1.86 2yqkA12 LYS 42 HB3 -0.23 -0.16 0.19 -0.04 1.79 1.55 2yqkA12 LYS 42 HG2 -0.19 -0.08 -0.02 -0.04 1.46 1.13 2yqkA12 LYS 42 HG3 -0.35 0.00 0.04 -0.04 1.46 1.11 2yqkA12 LYS 42 HD2 -0.48 0.03 0.02 -0.04 1.69 1.22 2yqkA12 LYS 42 HD3 -0.30 -0.04 0.04 -0.04 1.68 1.34 2yqkA12 LYS 42 HE2 -0.16 -0.01 -0.17 -0.04 2.99 2.60 2yqkA12 LYS 42 HE3 -0.21 0.01 -0.01 -0.04 2.99 2.74 2yqkA12 GLU 43 H -0.09 0.06 0.17 -0.55 8.60 8.19 2yqkA12 GLU 43 HA -0.01 0.35 0.91 -0.75 4.29 4.78 2yqkA12 GLU 43 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 2yqkA12 GLU 43 HB3 0.02 -0.17 0.13 -0.04 1.99 1.92 2yqkA12 GLU 43 HG2 -0.03 0.09 -0.21 -0.04 2.34 2.15 2yqkA12 GLU 43 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 2yqkA12 THR 44 H 0.05 0.27 0.15 -0.55 8.28 8.20 2yqkA12 THR 44 HA 0.07 0.11 0.44 -0.75 4.39 4.26 2yqkA12 THR 44 HB 0.13 0.02 -0.05 -0.04 4.32 4.39 2yqkA12 THR 44 HG23 0.20 0.03 -0.05 -0.04 1.22 1.35 2yqkA12 GLY 45 H 0.06 0.10 -0.18 -0.55 8.43 7.87 2yqkA12 GLY 45 HA2 0.10 0.09 0.36 -0.51 4.01 4.05 2yqkA12 GLY 45 HA3 0.07 0.12 0.27 -0.51 4.01 3.96 2yqkA12 GLU 46 H 0.08 0.14 -0.29 -0.55 8.60 7.98 2yqkA12 GLU 46 HA 0.25 0.10 0.43 -0.75 4.29 4.32 2yqkA12 GLU 46 HB2 0.04 0.07 0.11 -0.04 2.09 2.27 2yqkA12 GLU 46 HB3 0.44 0.04 -0.03 -0.04 1.99 2.40 2yqkA12 GLU 46 HG2 0.08 -0.03 -0.02 -0.04 2.34 2.33 2yqkA12 GLU 46 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.25 2yqkA12 LEU 47 H 0.15 0.22 -0.17 -0.55 8.37 8.02 2yqkA12 LEU 47 HA 0.15 0.07 0.37 -0.75 4.35 4.19 2yqkA12 LEU 47 HB2 0.05 0.02 0.19 -0.04 1.64 1.86 2yqkA12 LEU 47 HB3 -0.27 -0.00 -0.01 -0.04 1.64 1.32 2yqkA12 LEU 47 HG 0.37 0.00 0.02 -0.04 1.64 1.99 2yqkA12 LEU 47 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 2yqkA12 LEU 47 HD23 0.27 -0.00 -0.03 -0.04 0.89 1.08 2yqkA12 ILE 48 H -0.02 0.72 -0.01 -0.55 8.25 8.39 2yqkA12 ILE 48 HA -0.16 0.03 0.42 -0.75 4.18 3.72 2yqkA12 ILE 48 HB 0.15 0.03 0.13 -0.04 1.89 2.15 2yqkA12 ILE 48 HG12 0.14 -0.04 0.03 -0.04 1.49 1.57 2yqkA12 ILE 48 HG13 0.02 0.10 0.11 -0.04 1.21 1.40 2yqkA12 ILE 48 HG23 0.33 -0.00 -0.06 -0.04 0.93 1.16 2yqkA12 ILE 48 HD13 0.18 -0.02 -0.06 -0.04 0.88 0.95 2yqkA12 THR 49 H 0.15 0.53 -0.04 -0.55 8.28 8.38 2yqkA12 THR 49 HA 0.26 -0.00 0.40 -0.75 4.39 4.29 2yqkA12 THR 49 HB 0.16 0.02 0.19 -0.04 4.32 4.65 2yqkA12 THR 49 HG23 0.12 -0.02 -0.02 -0.04 1.22 1.26 2yqkA12 PHE 50 H 0.15 0.63 -0.21 -0.55 8.34 8.36 2yqkA12 PHE 50 HA -0.17 -0.01 0.41 -0.75 4.62 4.10 2yqkA12 PHE 50 HB2 -0.59 0.04 0.14 -0.04 3.15 2.70 2yqkA12 PHE 50 HB3 -0.82 0.07 0.11 -0.04 3.06 2.38 2yqkA12 PHE 50 HD2 -1.15 0.01 -0.04 -0.04 7.28 6.05 2yqkA12 PHE 50 HE2 -0.52 0.00 -0.02 -0.04 7.38 6.80 2yqkA12 PHE 50 HZ -0.23 0.01 -0.02 -0.04 7.32 7.04 2yqkA12 TYR 51 H 0.03 0.50 -0.21 -0.55 8.29 8.06 2yqkA12 TYR 51 HA -0.01 0.02 0.42 -0.75 4.56 4.23 2yqkA12 TYR 51 HB2 0.10 0.00 0.14 -0.04 3.06 3.27 2yqkA12 TYR 51 HB3 -0.13 0.12 0.24 -0.04 2.98 3.17 2yqkA12 TYR 51 HD2 0.02 -0.01 0.00 -0.04 7.15 7.12 2yqkA12 TYR 51 HE2 0.05 0.00 -0.03 -0.04 6.85 6.83 2yqkA12 TYR 52 H 0.14 0.58 -0.09 -0.55 8.29 8.37 2yqkA12 TYR 52 HA -0.16 0.04 0.45 -0.75 4.56 4.14 2yqkA12 TYR 52 HB2 0.07 0.11 0.20 -0.04 3.06 3.40 2yqkA12 TYR 52 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.92 2yqkA12 TYR 52 HD2 0.05 0.01 -0.06 -0.04 7.15 7.12 2yqkA12 TYR 52 HE2 0.11 -0.03 -0.03 -0.04 6.85 6.87 2yqkA12 TYR 53 H 0.21 0.62 0.04 -0.55 8.29 8.61 2yqkA12 TYR 53 HA -0.04 -0.01 0.41 -0.75 4.56 4.17 2yqkA12 TYR 53 HB2 -0.01 0.09 0.16 -0.04 3.06 3.26 2yqkA12 TYR 53 HB3 -0.14 0.04 0.03 -0.04 2.98 2.87 2yqkA12 TYR 53 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.06 2yqkA12 TYR 53 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 2yqkA12 TRP 54 H -0.01 0.47 -0.38 -0.55 7.97 7.50 2yqkA12 TRP 54 HA -0.26 0.02 0.51 -0.75 4.62 4.13 2yqkA12 TRP 54 HB2 -0.95 -0.01 0.11 -0.04 3.23 2.35 2yqkA12 TRP 54 HB3 -0.31 0.04 0.15 -0.04 3.23 3.07 2yqkA12 TRP 54 HD1 -0.35 -0.06 0.02 -0.04 7.22 6.78 2yqkA12 TRP 54 HE1 0.00 -0.06 -0.01 -0.04 10.20 10.09 2yqkA12 TRP 54 HE3 -0.08 0.08 -0.23 -0.04 7.59 7.33 2yqkA12 TRP 54 HZ2 0.04 -0.05 -0.02 -0.04 7.44 7.37 2yqkA12 TRP 54 HZ3 0.05 -0.02 -0.06 -0.04 7.13 7.06 2yqkA12 TRP 54 HH2 0.04 -0.03 -0.03 -0.04 7.19 7.13 2yqkA12 LYS 55 H 0.01 0.51 -0.09 -0.55 8.42 8.30 2yqkA12 LYS 55 HA -0.11 0.00 0.34 -0.75 4.32 3.80 2yqkA12 LYS 55 HB2 -0.35 0.04 0.16 -0.04 1.87 1.68 2yqkA12 LYS 55 HB3 -0.16 0.04 0.16 -0.04 1.79 1.80 2yqkA12 LYS 55 HG2 -0.06 0.01 0.04 -0.04 1.46 1.40 2yqkA12 LYS 55 HG3 -0.13 -0.08 0.00 -0.04 1.46 1.22 2yqkA12 LYS 55 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 2yqkA12 LYS 55 HD3 -0.08 0.08 -0.43 -0.04 1.68 1.21 2yqkA12 LYS 55 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.89 2yqkA12 LYS 55 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2yqkA12 LYS 56 H -0.16 0.39 -0.30 -0.55 8.42 7.80 2yqkA12 LYS 56 HA -0.15 -0.04 0.35 -0.75 4.32 3.73 2yqkA12 LYS 56 HB2 -0.28 0.15 0.16 -0.04 1.87 1.86 2yqkA12 LYS 56 HB3 -0.25 -0.06 -0.02 -0.04 1.79 1.42 2yqkA12 LYS 56 HG2 -0.12 -0.04 0.02 -0.04 1.46 1.28 2yqkA12 LYS 56 HG3 -0.13 0.06 0.00 -0.04 1.46 1.35 2yqkA12 LYS 56 HD2 -0.23 -0.00 -0.01 -0.04 1.69 1.40 2yqkA12 LYS 56 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.45 2yqkA12 LYS 56 HE2 -0.21 -0.04 -0.02 -0.04 2.99 2.68 2yqkA12 LYS 56 HE3 -0.14 -0.03 -0.04 -0.04 2.99 2.74 2yqkA12 THR 57 H -0.28 0.34 -0.07 -0.55 8.28 7.71 2yqkA12 THR 57 HA -0.21 -0.08 0.54 -0.75 4.39 3.89 2yqkA12 THR 57 HB -0.19 -0.03 0.05 -0.04 4.32 4.12 2yqkA12 THR 57 HG23 -0.15 -0.03 0.05 -0.04 1.22 1.04 2yqkA12 SER 58 H -0.21 0.08 0.15 -0.55 8.46 7.94 2yqkA12 SER 58 HA -0.38 0.17 0.72 -0.75 4.49 4.25 2yqkA12 SER 58 HB2 -0.25 -0.09 0.17 -0.04 3.95 3.74 2yqkA12 SER 58 HB3 -0.34 0.25 -0.21 -0.04 3.93 3.59 2yqkA12 GLY 59 H -0.16 0.24 0.05 -0.55 8.43 8.01 2yqkA12 GLY 59 HA2 -0.08 0.20 0.78 -0.51 4.01 4.40 2yqkA12 GLY 59 HA3 -0.08 -0.05 0.34 -0.51 4.01 3.70 2yqkA12 PRO 60 HA -0.03 0.11 0.44 -0.51 4.44 4.45 2yqkA12 PRO 60 HB2 -0.02 0.00 0.01 -0.04 2.28 2.24 2yqkA12 PRO 60 HB3 -0.02 0.03 0.11 -0.04 2.02 2.11 2yqkA12 PRO 60 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.01 2yqkA12 PRO 60 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2yqkA12 PRO 60 HD2 -0.05 0.08 0.24 -0.04 3.68 3.92 2yqkA12 PRO 60 HD3 -0.04 0.17 0.20 -0.04 3.65 3.95 2yqkA12 SER 61 H -0.04 0.00 -0.29 -0.55 8.46 7.58 2yqkA12 SER 61 HA -0.02 0.10 0.54 -0.75 4.49 4.36 2yqkA12 SER 61 HB2 -0.04 0.01 0.01 -0.04 3.95 3.89 2yqkA12 SER 61 HB3 -0.03 -0.02 -0.05 -0.04 3.93 3.79 2yqkA12 SER 62 H -0.02 -0.01 0.08 -0.55 8.46 7.97 2yqkA12 SER 62 HA -0.03 0.24 0.73 -0.75 4.49 4.68 2yqkA12 SER 62 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.89 2yqkA12 SER 62 HB3 -0.00 0.17 -0.13 -0.04 3.93 3.92 2yqkA12 GLY 63 H -0.00 0.09 0.08 -0.55 8.43 8.05 2yqkA12 GLY 63 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 2yqkA12 GLY 63 HA3 -0.01 0.14 0.24 -0.51 4.01 3.87