============================================================================= 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 -4.097 8.795 0.992 -99.200 -91.000 TRP6 12 1.020 -2.193 7.501 0.472 -99.200 -91.000 PHE 20 1.000 -1.977 1.580 -0.571 -99.200 -91.000 TYR 27 0.840 8.247 -3.647 -4.276 -99.200 -91.000 PHE 31 1.000 0.806 -1.704 3.307 -99.200 -91.000 PHE 32 1.000 8.856 -0.589 8.758 -99.200 -91.000 PHE 50 1.000 -5.737 5.401 0.353 -99.200 -91.000 TYR 51 0.840 -3.904 -2.963 3.070 -99.200 -91.000 TYR 52 0.840 -5.640 -2.159 8.903 -99.200 -91.000 TYR 53 0.840 -12.602 4.752 4.826 -99.200 -91.000 TRP 54 1.040 -8.193 0.638 -2.033 -99.200 -91.000 TRP6 54 1.020 -7.556 -1.624 -2.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqkA4 GLY 1 HA2 0.00 -0.01 0.13 -0.51 4.01 3.62 2yqkA4 GLY 1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.59 2yqkA4 SER 2 H 0.00 0.15 -0.00 -0.55 8.46 8.06 2yqkA4 SER 2 HA -0.00 0.14 0.67 -0.75 4.49 4.54 2yqkA4 SER 2 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 2yqkA4 SER 2 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 2yqkA4 SER 3 H -0.00 0.09 -0.03 -0.55 8.46 7.97 2yqkA4 SER 3 HA -0.00 0.03 0.35 -0.75 4.49 4.12 2yqkA4 SER 3 HB2 -0.00 -0.03 -0.19 -0.04 3.95 3.69 2yqkA4 SER 3 HB3 -0.00 0.19 0.09 -0.04 3.93 4.17 2yqkA4 GLY 4 H 0.00 0.08 0.14 -0.55 8.43 8.10 2yqkA4 GLY 4 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2yqkA4 GLY 4 HA3 0.00 0.22 0.78 -0.51 4.01 4.50 2yqkA4 SER 5 H 0.01 0.14 0.12 -0.55 8.46 8.19 2yqkA4 SER 5 HA 0.01 0.01 0.32 -0.75 4.49 4.07 2yqkA4 SER 5 HB2 0.00 0.00 -0.11 -0.04 3.95 3.81 2yqkA4 SER 5 HB3 0.00 0.18 0.04 -0.04 3.93 4.11 2yqkA4 SER 6 H 0.01 0.09 -0.21 -0.55 8.46 7.80 2yqkA4 SER 6 HA 0.01 0.09 0.55 -0.75 4.49 4.38 2yqkA4 SER 6 HB2 0.00 0.20 -0.02 -0.04 3.95 4.09 2yqkA4 SER 6 HB3 0.00 -0.02 -0.12 -0.04 3.93 3.75 2yqkA4 GLY 7 H 0.01 0.22 -0.02 -0.55 8.43 8.09 2yqkA4 GLY 7 HA2 0.02 0.23 0.79 -0.51 4.01 4.54 2yqkA4 GLY 7 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 2yqkA4 ILE 8 H 0.01 0.19 -0.36 -0.55 8.25 7.54 2yqkA4 ILE 8 HA 0.03 0.24 0.93 -0.75 4.18 4.62 2yqkA4 ILE 8 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 2yqkA4 ILE 8 HG12 0.02 0.08 -0.11 -0.04 1.49 1.44 2yqkA4 ILE 8 HG13 0.01 -0.13 -0.21 -0.04 1.21 0.84 2yqkA4 ILE 8 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 2yqkA4 ILE 8 HD13 0.01 0.02 -0.01 -0.04 0.88 0.85 2yqkA4 GLU 9 H 0.00 0.12 0.07 -0.55 8.60 8.25 2yqkA4 GLU 9 HA -0.00 0.06 0.73 -0.75 4.29 4.33 2yqkA4 GLU 9 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 2yqkA4 GLU 9 HB3 -0.02 0.09 0.03 -0.04 1.99 2.05 2yqkA4 GLU 9 HG2 -0.03 -0.08 -0.05 -0.04 2.34 2.13 2yqkA4 GLU 9 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 2yqkA4 LYS 10 H 0.00 0.00 0.00 -0.55 8.42 7.87 2yqkA4 LYS 10 HA -0.00 0.21 0.69 -0.75 4.32 4.46 2yqkA4 LYS 10 HB2 0.03 -0.01 -0.28 -0.04 1.87 1.57 2yqkA4 LYS 10 HB3 0.03 0.01 -0.08 -0.04 1.79 1.71 2yqkA4 LYS 10 HG2 0.01 0.03 0.10 -0.04 1.46 1.55 2yqkA4 LYS 10 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 2yqkA4 LYS 10 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 2yqkA4 LYS 10 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2yqkA4 LYS 10 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2yqkA4 LYS 10 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2yqkA4 CYS 11 H 0.03 -0.03 0.14 -0.55 8.50 8.09 2yqkA4 CYS 11 HA -0.05 0.23 0.81 -0.75 4.58 4.82 2yqkA4 CYS 11 HB2 0.07 -0.02 -0.08 -0.04 2.97 2.90 2yqkA4 CYS 11 HB3 0.22 0.03 -0.06 -0.04 2.97 3.12 2yqkA4 TRP 12 H 0.13 0.07 0.16 -0.55 7.97 7.78 2yqkA4 TRP 12 HA -0.21 0.15 0.94 -0.75 4.62 4.74 2yqkA4 TRP 12 HB2 -0.32 0.00 0.07 -0.04 3.23 2.94 2yqkA4 TRP 12 HB3 -0.36 0.06 -0.05 -0.04 3.23 2.84 2yqkA4 TRP 12 HD1 -0.36 -0.07 -0.29 -0.04 7.22 6.46 2yqkA4 TRP 12 HE1 -0.32 0.01 -0.04 -0.04 10.20 9.81 2yqkA4 TRP 12 HE3 -0.34 -0.06 -0.28 -0.04 7.59 6.88 2yqkA4 TRP 12 HZ2 -0.31 -0.03 -0.44 -0.04 7.44 6.61 2yqkA4 TRP 12 HZ3 -0.18 0.13 -0.06 -0.04 7.13 6.98 2yqkA4 TRP 12 HH2 -0.37 -0.04 -0.06 -0.04 7.19 6.68 2yqkA4 THR 13 H -0.13 0.16 0.09 -0.55 8.28 7.85 2yqkA4 THR 13 HA 0.02 0.17 0.46 -0.75 4.39 4.28 2yqkA4 THR 13 HB -0.01 -0.18 -0.01 -0.04 4.32 4.07 2yqkA4 THR 13 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 2yqkA4 GLU 14 H 0.04 0.20 0.18 -0.55 8.60 8.47 2yqkA4 GLU 14 HA 0.09 0.15 0.42 -0.75 4.29 4.20 2yqkA4 GLU 14 HB2 0.04 -0.04 0.20 -0.04 2.09 2.25 2yqkA4 GLU 14 HB3 0.05 0.05 0.00 -0.04 1.99 2.05 2yqkA4 GLU 14 HG2 0.06 0.03 0.09 -0.04 2.34 2.48 2yqkA4 GLU 14 HG3 0.05 0.06 0.12 -0.04 2.34 2.53 2yqkA4 ASP 15 H 0.04 0.10 -0.09 -0.55 8.40 7.90 2yqkA4 ASP 15 HA 0.05 0.11 0.36 -0.75 4.63 4.39 2yqkA4 ASP 15 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 2yqkA4 ASP 15 HB3 0.03 0.10 -0.02 -0.04 2.70 2.77 2yqkA4 GLU 16 H 0.05 0.02 -0.34 -0.55 8.60 7.78 2yqkA4 GLU 16 HA 0.13 0.06 0.33 -0.75 4.29 4.06 2yqkA4 GLU 16 HB2 0.18 0.12 0.03 -0.04 2.09 2.38 2yqkA4 GLU 16 HB3 -0.03 0.02 0.04 -0.04 1.99 1.97 2yqkA4 GLU 16 HG2 -0.12 0.06 0.02 -0.04 2.34 2.26 2yqkA4 GLU 16 HG3 -0.08 -0.11 0.05 -0.04 2.34 2.15 2yqkA4 VAL 17 H 0.20 0.44 -0.40 -0.55 8.24 7.93 2yqkA4 VAL 17 HA 0.23 0.03 0.44 -0.75 4.13 4.08 2yqkA4 VAL 17 HB 0.14 0.08 0.22 -0.04 2.12 2.52 2yqkA4 VAL 17 HG13 0.17 -0.00 -0.10 -0.04 0.97 1.00 2yqkA4 VAL 17 HG23 0.20 -0.04 -0.11 -0.04 0.95 0.96 2yqkA4 LYS 18 H 0.11 0.62 0.12 -0.55 8.42 8.72 2yqkA4 LYS 18 HA 0.06 0.02 0.37 -0.75 4.32 4.01 2yqkA4 LYS 18 HB2 0.04 -0.00 0.04 -0.04 1.87 1.91 2yqkA4 LYS 18 HB3 0.06 -0.00 0.11 -0.04 1.79 1.92 2yqkA4 LYS 18 HG2 0.07 0.11 0.21 -0.04 1.46 1.82 2yqkA4 LYS 18 HG3 0.06 0.08 0.01 -0.04 1.46 1.57 2yqkA4 LYS 18 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 2yqkA4 LYS 18 HD3 0.04 -0.11 -0.03 -0.04 1.68 1.54 2yqkA4 LYS 18 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 2yqkA4 LYS 18 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 2yqkA4 ARG 19 H 0.12 0.51 -0.44 -0.55 8.46 8.10 2yqkA4 ARG 19 HA 0.07 0.04 0.45 -0.75 4.34 4.15 2yqkA4 ARG 19 HB2 0.15 0.07 0.12 -0.04 1.90 2.19 2yqkA4 ARG 19 HB3 0.12 -0.05 -0.05 -0.04 1.80 1.78 2yqkA4 ARG 19 HG2 0.06 -0.01 0.01 -0.04 1.67 1.68 2yqkA4 ARG 19 HG3 0.07 0.06 0.02 -0.04 1.67 1.77 2yqkA4 ARG 19 HD2 0.06 -0.09 -0.20 -0.04 3.22 2.95 2yqkA4 ARG 19 HD3 0.05 0.05 -0.05 -0.04 3.22 3.24 2yqkA4 PHE 20 H 0.29 0.60 -0.02 -0.55 8.34 8.65 2yqkA4 PHE 20 HA 0.05 -0.05 0.36 -0.75 4.62 4.22 2yqkA4 PHE 20 HB2 0.14 -0.01 0.16 -0.04 3.15 3.40 2yqkA4 PHE 20 HB3 -0.04 0.12 0.22 -0.04 3.06 3.32 2yqkA4 PHE 20 HD2 -0.18 -0.02 -0.01 -0.04 7.28 7.03 2yqkA4 PHE 20 HE2 -0.71 -0.01 -0.06 -0.04 7.38 6.57 2yqkA4 PHE 20 HZ -0.27 -0.00 -0.01 -0.04 7.32 7.00 2yqkA4 VAL 21 H -0.02 0.62 -0.22 -0.55 8.24 8.07 2yqkA4 VAL 21 HA -0.57 0.04 0.42 -0.75 4.13 3.26 2yqkA4 VAL 21 HB -0.06 0.06 0.09 -0.04 2.12 2.17 2yqkA4 VAL 21 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 2yqkA4 VAL 21 HG23 -0.16 -0.02 -0.04 -0.04 0.95 0.69 2yqkA4 LYS 22 H -0.04 0.57 -0.07 -0.55 8.42 8.33 2yqkA4 LYS 22 HA -0.05 0.01 0.40 -0.75 4.32 3.93 2yqkA4 LYS 22 HB2 -0.00 0.07 0.19 -0.04 1.87 2.09 2yqkA4 LYS 22 HB3 0.01 0.05 0.23 -0.04 1.79 2.04 2yqkA4 LYS 22 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.33 2yqkA4 LYS 22 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2yqkA4 LYS 22 HD2 0.03 0.03 -0.07 -0.04 1.69 1.64 2yqkA4 LYS 22 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 2yqkA4 LYS 22 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2yqkA4 LYS 22 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 2yqkA4 GLY 23 H 0.00 0.79 -0.11 -0.55 8.43 8.57 2yqkA4 GLY 23 HA2 0.11 0.01 0.48 -0.51 4.01 4.10 2yqkA4 GLY 23 HA3 0.13 0.05 0.30 -0.51 4.01 3.98 2yqkA4 LEU 24 H -0.20 0.51 -0.23 -0.55 8.37 7.90 2yqkA4 LEU 24 HA -0.11 -0.00 0.50 -0.75 4.35 3.99 2yqkA4 LEU 24 HB2 -0.68 -0.05 0.14 -0.04 1.64 1.00 2yqkA4 LEU 24 HB3 -0.53 0.12 0.24 -0.04 1.64 1.43 2yqkA4 LEU 24 HG -0.20 0.04 -0.28 -0.04 1.64 1.16 2yqkA4 LEU 24 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.75 2yqkA4 LEU 24 HD23 -0.56 -0.02 -0.05 -0.04 0.89 0.23 2yqkA4 ARG 25 H -0.13 0.51 -0.21 -0.55 8.46 8.09 2yqkA4 ARG 25 HA -0.05 0.09 0.56 -0.75 4.34 4.18 2yqkA4 ARG 25 HB2 -0.04 -0.05 0.04 -0.04 1.90 1.81 2yqkA4 ARG 25 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.71 2yqkA4 ARG 25 HG2 -0.08 0.14 0.19 -0.04 1.67 1.89 2yqkA4 ARG 25 HG3 -0.06 0.05 -0.16 -0.04 1.67 1.46 2yqkA4 ARG 25 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.08 2yqkA4 ARG 25 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 2yqkA4 GLN 26 H -0.08 0.28 -0.22 -0.55 8.47 7.92 2yqkA4 GLN 26 HA -0.13 0.06 0.55 -0.75 4.36 4.08 2yqkA4 GLN 26 HB2 -0.15 -0.01 0.25 -0.04 2.15 2.20 2yqkA4 GLN 26 HB3 -0.43 -0.07 -0.02 -0.04 2.02 1.46 2yqkA4 GLN 26 HG2 -0.09 0.01 0.03 -0.04 2.40 2.30 2yqkA4 GLN 26 HG3 -0.10 -0.09 -0.04 -0.04 2.39 2.11 2yqkA4 GLN 26 HE21 -0.09 0.05 -0.03 -0.04 6.97 6.86 2yqkA4 GLN 26 HE22 -0.09 -0.04 0.00 -0.04 7.69 7.52 2yqkA4 TYR 27 H 0.00 0.52 0.08 -0.55 8.29 8.35 2yqkA4 TYR 27 HA -0.04 0.11 0.65 -0.75 4.56 4.54 2yqkA4 TYR 27 HB2 -0.04 0.08 0.20 -0.04 3.06 3.25 2yqkA4 TYR 27 HB3 -0.05 -0.09 -0.04 -0.04 2.98 2.76 2yqkA4 TYR 27 HD2 -0.01 0.02 0.04 -0.04 7.15 7.15 2yqkA4 TYR 27 HE2 0.00 0.00 -0.04 -0.04 6.85 6.78 2yqkA4 GLY 28 H 0.06 0.21 0.13 -0.55 8.43 8.29 2yqkA4 GLY 28 HA2 -0.06 0.33 0.31 -0.51 4.01 4.08 2yqkA4 GLY 28 HA3 -0.04 0.12 0.82 -0.51 4.01 4.40 2yqkA4 LYS 29 H -0.12 0.25 0.05 -0.55 8.42 8.04 2yqkA4 LYS 29 HA -0.67 0.12 0.69 -0.75 4.32 3.71 2yqkA4 LYS 29 HB2 -0.22 -0.02 0.18 -0.04 1.87 1.77 2yqkA4 LYS 29 HB3 -0.16 0.06 0.11 -0.04 1.79 1.77 2yqkA4 LYS 29 HG2 -0.11 -0.01 0.12 -0.04 1.46 1.42 2yqkA4 LYS 29 HG3 -0.08 0.01 0.12 -0.04 1.46 1.47 2yqkA4 LYS 29 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 2yqkA4 LYS 29 HD3 -0.06 0.01 0.08 -0.04 1.68 1.67 2yqkA4 LYS 29 HE2 -0.05 0.01 0.09 -0.04 2.99 3.00 2yqkA4 LYS 29 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.93 2yqkA4 ASN 30 H -0.44 0.49 -0.28 -0.55 8.53 7.76 2yqkA4 ASN 30 HA -0.16 0.19 0.71 -0.75 4.76 4.75 2yqkA4 ASN 30 HB2 -0.11 0.06 -0.13 -0.04 2.88 2.66 2yqkA4 ASN 30 HB3 -0.10 -0.14 0.17 -0.04 2.79 2.68 2yqkA4 ASN 30 HD21 -0.06 -0.10 0.02 -0.04 7.03 6.84 2yqkA4 ASN 30 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.69 2yqkA4 PHE 31 H -0.65 0.28 -0.00 -0.55 8.34 7.41 2yqkA4 PHE 31 HA 0.02 0.07 0.36 -0.75 4.62 4.31 2yqkA4 PHE 31 HB2 0.05 0.03 0.01 -0.04 3.15 3.19 2yqkA4 PHE 31 HB3 0.04 0.01 0.04 -0.04 3.06 3.11 2yqkA4 PHE 31 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.24 2yqkA4 PHE 31 HE2 -0.25 0.07 0.01 -0.04 7.38 7.17 2yqkA4 PHE 31 HZ -1.73 0.07 -0.01 -0.04 7.32 5.62 2yqkA4 PHE 32 H 0.25 0.08 -0.45 -0.55 8.34 7.66 2yqkA4 PHE 32 HA 0.05 0.07 0.32 -0.75 4.62 4.30 2yqkA4 PHE 32 HB2 -0.01 -0.03 0.05 -0.04 3.15 3.11 2yqkA4 PHE 32 HB3 -0.02 0.08 -0.08 -0.04 3.06 3.00 2yqkA4 PHE 32 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.23 2yqkA4 PHE 32 HE2 0.02 0.02 -0.00 -0.04 7.38 7.38 2yqkA4 PHE 32 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 2yqkA4 ARG 33 H 0.07 0.28 -0.22 -0.55 8.46 8.04 2yqkA4 ARG 33 HA 0.00 0.19 0.75 -0.75 4.34 4.53 2yqkA4 ARG 33 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.84 2yqkA4 ARG 33 HB3 -0.23 0.05 -0.02 -0.04 1.80 1.55 2yqkA4 ARG 33 HG2 -0.11 0.03 -0.04 -0.04 1.67 1.51 2yqkA4 ARG 33 HG3 -0.06 0.00 0.02 -0.04 1.67 1.59 2yqkA4 ARG 33 HD2 0.03 0.03 -0.04 -0.04 3.22 3.19 2yqkA4 ARG 33 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 2yqkA4 ILE 34 H -0.08 0.61 0.11 -0.55 8.25 8.34 2yqkA4 ILE 34 HA -0.17 0.09 0.33 -0.75 4.18 3.67 2yqkA4 ILE 34 HB 0.16 -0.08 -0.01 -0.04 1.89 1.92 2yqkA4 ILE 34 HG12 -0.02 0.05 -0.00 -0.04 1.49 1.48 2yqkA4 ILE 34 HG13 -0.19 0.10 0.00 -0.04 1.21 1.08 2yqkA4 ILE 34 HG23 0.18 0.00 -0.11 -0.04 0.93 0.96 2yqkA4 ILE 34 HD13 0.01 -0.05 -0.26 -0.04 0.88 0.53 2yqkA4 ARG 35 H 0.07 0.57 -0.30 -0.55 8.46 8.24 2yqkA4 ARG 35 HA 0.07 -0.10 0.45 -0.75 4.34 4.00 2yqkA4 ARG 35 HB2 0.07 -0.10 0.03 -0.04 1.90 1.85 2yqkA4 ARG 35 HB3 -0.00 0.20 0.02 -0.04 1.80 1.98 2yqkA4 ARG 35 HG2 -0.04 0.08 -0.49 -0.04 1.67 1.18 2yqkA4 ARG 35 HG3 -0.01 -0.03 -0.08 -0.04 1.67 1.50 2yqkA4 ARG 35 HD2 -0.05 -0.10 -0.37 -0.04 3.22 2.67 2yqkA4 ARG 35 HD3 -0.05 -0.06 -0.15 -0.04 3.22 2.92 2yqkA4 LYS 36 H -0.02 0.20 -0.37 -0.55 8.42 7.67 2yqkA4 LYS 36 HA -0.03 0.02 0.31 -0.75 4.32 3.87 2yqkA4 LYS 36 HB2 -0.02 0.17 0.23 -0.04 1.87 2.21 2yqkA4 LYS 36 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 2yqkA4 LYS 36 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 2yqkA4 LYS 36 HG3 -0.01 -0.00 0.10 -0.04 1.46 1.51 2yqkA4 LYS 36 HD2 -0.06 0.01 0.07 -0.04 1.69 1.68 2yqkA4 LYS 36 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.64 2yqkA4 LYS 36 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 2yqkA4 LYS 36 HE3 -0.03 -0.01 0.11 -0.04 2.99 3.01 2yqkA4 GLU 37 H -0.01 0.21 -0.67 -0.55 8.60 7.58 2yqkA4 GLU 37 HA 0.01 0.15 0.76 -0.75 4.29 4.45 2yqkA4 GLU 37 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 2yqkA4 GLU 37 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 2yqkA4 GLU 37 HG2 -0.03 -0.01 -0.17 -0.04 2.34 2.10 2yqkA4 GLU 37 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.16 2yqkA4 LEU 38 H 0.03 0.26 -0.10 -0.55 8.37 8.01 2yqkA4 LEU 38 HA 0.05 0.10 0.70 -0.75 4.35 4.45 2yqkA4 LEU 38 HB2 0.10 -0.01 0.22 -0.04 1.64 1.90 2yqkA4 LEU 38 HB3 0.10 -0.10 -0.01 -0.04 1.64 1.59 2yqkA4 LEU 38 HG 0.11 0.09 0.03 -0.04 1.64 1.83 2yqkA4 LEU 38 HD13 0.16 -0.08 -0.22 -0.04 0.93 0.75 2yqkA4 LEU 38 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.92 2yqkA4 LEU 39 H 0.04 0.07 0.13 -0.55 8.37 8.06 2yqkA4 LEU 39 HA -0.03 0.20 0.93 -0.75 4.35 4.70 2yqkA4 LEU 39 HB2 -0.04 -0.03 0.20 -0.04 1.64 1.73 2yqkA4 LEU 39 HB3 -0.11 -0.09 0.12 -0.04 1.64 1.52 2yqkA4 LEU 39 HG 0.07 -0.01 -0.10 -0.04 1.64 1.56 2yqkA4 LEU 39 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.85 2yqkA4 LEU 39 HD23 -0.02 0.08 -0.18 -0.04 0.89 0.73 2yqkA4 PRO 40 HA -0.04 0.03 0.25 -0.51 4.44 4.17 2yqkA4 PRO 40 HB2 -0.03 -0.04 -0.01 -0.04 2.28 2.17 2yqkA4 PRO 40 HB3 -0.02 0.22 0.13 -0.04 2.02 2.31 2yqkA4 PRO 40 HG2 -0.03 -0.08 -0.04 -0.04 2.03 1.85 2yqkA4 PRO 40 HG3 -0.01 0.14 -0.07 -0.04 2.03 2.05 2yqkA4 PRO 40 HD2 -0.02 0.08 0.00 -0.04 3.68 3.70 2yqkA4 PRO 40 HD3 -0.01 0.16 -0.85 -0.04 3.65 2.91 2yqkA4 ASN 41 H -0.06 0.04 -0.35 -0.55 8.53 7.61 2yqkA4 ASN 41 HA -0.06 0.16 0.60 -0.75 4.76 4.71 2yqkA4 ASN 41 HB2 -0.06 -0.02 0.05 -0.04 2.88 2.81 2yqkA4 ASN 41 HB3 -0.08 -0.03 -0.08 -0.04 2.79 2.56 2yqkA4 ASN 41 HD21 -0.06 -0.03 -0.01 -0.04 7.03 6.89 2yqkA4 ASN 41 HD22 -0.04 0.00 0.00 -0.04 7.74 7.66 2yqkA4 LYS 42 H -0.10 0.05 -0.32 -0.55 8.42 7.49 2yqkA4 LYS 42 HA -0.15 0.08 0.47 -0.75 4.32 3.97 2yqkA4 LYS 42 HB2 -0.16 0.16 0.08 -0.04 1.87 1.91 2yqkA4 LYS 42 HB3 -0.21 -0.09 0.11 -0.04 1.79 1.56 2yqkA4 LYS 42 HG2 -0.46 -0.02 0.04 -0.04 1.46 0.98 2yqkA4 LYS 42 HG3 -0.32 0.02 0.05 -0.04 1.46 1.17 2yqkA4 LYS 42 HD2 -0.15 -0.06 -0.01 -0.04 1.69 1.42 2yqkA4 LYS 42 HD3 -0.24 -0.02 -0.00 -0.04 1.68 1.39 2yqkA4 LYS 42 HE2 -0.20 0.02 -0.07 -0.04 2.99 2.70 2yqkA4 LYS 42 HE3 -0.14 0.03 -0.47 -0.04 2.99 2.36 2yqkA4 GLU 43 H -0.14 0.09 0.16 -0.55 8.60 8.17 2yqkA4 GLU 43 HA -0.08 0.31 0.92 -0.75 4.29 4.69 2yqkA4 GLU 43 HB2 -0.06 -0.09 0.14 -0.04 2.09 2.03 2yqkA4 GLU 43 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.96 2yqkA4 GLU 43 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 2yqkA4 GLU 43 HG3 -0.07 0.20 -0.22 -0.04 2.34 2.21 2yqkA4 THR 44 H -0.08 0.30 0.14 -0.55 8.28 8.10 2yqkA4 THR 44 HA -0.04 0.08 0.33 -0.75 4.39 4.00 2yqkA4 THR 44 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 2yqkA4 THR 44 HG23 -0.22 0.04 -0.00 -0.04 1.22 0.99 2yqkA4 GLY 45 H -0.01 0.10 -0.34 -0.55 8.43 7.63 2yqkA4 GLY 45 HA2 0.06 0.07 0.36 -0.51 4.01 3.99 2yqkA4 GLY 45 HA3 0.03 0.10 0.25 -0.51 4.01 3.89 2yqkA4 GLU 46 H 0.00 0.28 -0.22 -0.55 8.60 8.12 2yqkA4 GLU 46 HA 0.14 0.07 0.42 -0.75 4.29 4.17 2yqkA4 GLU 46 HB2 -0.07 0.14 0.19 -0.04 2.09 2.31 2yqkA4 GLU 46 HB3 0.04 0.02 -0.01 -0.04 1.99 2.01 2yqkA4 GLU 46 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2yqkA4 GLU 46 HG3 -0.10 -0.04 0.09 -0.04 2.34 2.25 2yqkA4 LEU 47 H 0.04 0.27 -0.17 -0.55 8.37 7.97 2yqkA4 LEU 47 HA -0.09 0.06 0.39 -0.75 4.35 3.96 2yqkA4 LEU 47 HB2 -0.06 0.03 0.14 -0.04 1.64 1.72 2yqkA4 LEU 47 HB3 -0.36 -0.00 -0.03 -0.04 1.64 1.20 2yqkA4 LEU 47 HG -0.11 0.01 0.03 -0.04 1.64 1.52 2yqkA4 LEU 47 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2yqkA4 LEU 47 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.70 2yqkA4 ILE 48 H -0.02 0.63 -0.06 -0.55 8.25 8.25 2yqkA4 ILE 48 HA -0.09 0.02 0.40 -0.75 4.18 3.76 2yqkA4 ILE 48 HB 0.12 0.05 0.16 -0.04 1.89 2.18 2yqkA4 ILE 48 HG12 0.17 -0.03 0.01 -0.04 1.49 1.59 2yqkA4 ILE 48 HG13 0.05 0.13 0.07 -0.04 1.21 1.42 2yqkA4 ILE 48 HG23 0.26 -0.00 -0.06 -0.04 0.93 1.08 2yqkA4 ILE 48 HD13 0.13 -0.03 -0.13 -0.04 0.88 0.81 2yqkA4 THR 49 H 0.13 0.59 -0.02 -0.55 8.28 8.43 2yqkA4 THR 49 HA 0.27 0.03 0.41 -0.75 4.39 4.34 2yqkA4 THR 49 HB 0.18 0.02 0.10 -0.04 4.32 4.58 2yqkA4 THR 49 HG23 0.16 -0.01 -0.02 -0.04 1.22 1.31 2yqkA4 PHE 50 H 0.20 0.63 -0.11 -0.55 8.34 8.51 2yqkA4 PHE 50 HA -0.08 -0.00 0.37 -0.75 4.62 4.15 2yqkA4 PHE 50 HB2 -0.13 0.01 0.12 -0.04 3.15 3.11 2yqkA4 PHE 50 HB3 -0.64 0.05 0.12 -0.04 3.06 2.55 2yqkA4 PHE 50 HD2 -1.25 0.00 -0.04 -0.04 7.28 5.95 2yqkA4 PHE 50 HE2 -0.48 0.00 -0.04 -0.04 7.38 6.82 2yqkA4 PHE 50 HZ -0.28 0.00 -0.03 -0.04 7.32 6.97 2yqkA4 TYR 51 H -0.05 0.54 -0.34 -0.55 8.29 7.89 2yqkA4 TYR 51 HA -0.06 0.01 0.43 -0.75 4.56 4.18 2yqkA4 TYR 51 HB2 -0.30 -0.00 0.12 -0.04 3.06 2.83 2yqkA4 TYR 51 HB3 -0.28 0.11 0.24 -0.04 2.98 3.00 2yqkA4 TYR 51 HD2 0.01 -0.01 0.00 -0.04 7.15 7.11 2yqkA4 TYR 51 HE2 0.15 0.00 -0.04 -0.04 6.85 6.93 2yqkA4 TYR 52 H 0.04 0.64 0.04 -0.55 8.29 8.45 2yqkA4 TYR 52 HA -0.19 0.01 0.39 -0.75 4.56 4.01 2yqkA4 TYR 52 HB2 0.07 0.09 0.19 -0.04 3.06 3.37 2yqkA4 TYR 52 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.93 2yqkA4 TYR 52 HD2 0.02 0.00 -0.04 -0.04 7.15 7.10 2yqkA4 TYR 52 HE2 0.11 -0.03 -0.02 -0.04 6.85 6.87 2yqkA4 TYR 53 H 0.22 0.56 -0.22 -0.55 8.29 8.30 2yqkA4 TYR 53 HA 0.01 0.09 0.42 -0.75 4.56 4.32 2yqkA4 TYR 53 HB2 0.06 0.04 0.07 -0.04 3.06 3.19 2yqkA4 TYR 53 HB3 -0.00 0.02 0.03 -0.04 2.98 3.00 2yqkA4 TYR 53 HD2 0.02 -0.00 -0.18 -0.04 7.15 6.94 2yqkA4 TYR 53 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 2yqkA4 TRP 54 H 0.07 0.57 -0.15 -0.55 7.97 7.91 2yqkA4 TRP 54 HA -0.12 -0.01 0.36 -0.75 4.62 4.09 2yqkA4 TRP 54 HB2 -0.86 -0.04 0.11 -0.04 3.23 2.40 2yqkA4 TRP 54 HB3 -0.31 0.07 0.17 -0.04 3.23 3.13 2yqkA4 TRP 54 HD1 -0.19 -0.04 0.01 -0.04 7.22 6.96 2yqkA4 TRP 54 HE1 -0.02 -0.04 -0.02 -0.04 10.20 10.08 2yqkA4 TRP 54 HE3 -0.05 0.13 -0.25 -0.04 7.59 7.38 2yqkA4 TRP 54 HZ2 -0.02 -0.03 -0.03 -0.04 7.44 7.31 2yqkA4 TRP 54 HZ3 0.07 -0.01 -0.06 -0.04 7.13 7.09 2yqkA4 TRP 54 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 2yqkA4 LYS 55 H 0.03 0.49 -0.39 -0.55 8.42 8.00 2yqkA4 LYS 55 HA -0.28 -0.02 0.40 -0.75 4.32 3.67 2yqkA4 LYS 55 HB2 -0.24 0.17 0.15 -0.04 1.87 1.91 2yqkA4 LYS 55 HB3 -0.12 0.01 -0.03 -0.04 1.79 1.61 2yqkA4 LYS 55 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.46 2yqkA4 LYS 55 HG3 -0.34 -0.05 -0.01 -0.04 1.46 1.03 2yqkA4 LYS 55 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.58 2yqkA4 LYS 55 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.61 2yqkA4 LYS 55 HE2 -0.20 -0.01 -0.03 -0.04 2.99 2.71 2yqkA4 LYS 55 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2yqkA4 LYS 56 H -0.18 0.34 -0.52 -0.55 8.42 7.51 2yqkA4 LYS 56 HA -0.22 0.09 0.83 -0.75 4.32 4.27 2yqkA4 LYS 56 HB2 -0.13 -0.02 -0.11 -0.04 1.87 1.57 2yqkA4 LYS 56 HB3 -0.18 0.03 0.22 -0.04 1.79 1.81 2yqkA4 LYS 56 HG2 -0.15 -0.06 0.05 -0.04 1.46 1.26 2yqkA4 LYS 56 HG3 -0.11 -0.03 0.05 -0.04 1.46 1.33 2yqkA4 LYS 56 HD2 -0.13 -0.04 0.05 -0.04 1.69 1.53 2yqkA4 LYS 56 HD3 -0.17 0.01 0.04 -0.04 1.68 1.51 2yqkA4 LYS 56 HE2 -0.10 0.13 0.08 -0.04 2.99 3.06 2yqkA4 LYS 56 HE3 -0.09 -0.03 0.04 -0.04 2.99 2.87 2yqkA4 THR 57 H -0.28 0.21 -0.10 -0.55 8.28 7.57 2yqkA4 THR 57 HA -0.23 0.21 0.80 -0.75 4.39 4.41 2yqkA4 THR 57 HB -0.13 -0.05 0.14 -0.04 4.32 4.23 2yqkA4 THR 57 HG23 0.13 -0.02 0.04 -0.04 1.22 1.33 2yqkA4 SER 58 H -0.16 0.19 -0.44 -0.55 8.46 7.49 2yqkA4 SER 58 HA -0.08 0.16 0.96 -0.75 4.49 4.78 2yqkA4 SER 58 HB2 -0.11 -0.00 0.07 -0.04 3.95 3.87 2yqkA4 SER 58 HB3 -0.07 -0.00 -0.02 -0.04 3.93 3.79 2yqkA4 GLY 59 H -0.05 0.26 0.15 -0.55 8.43 8.25 2yqkA4 GLY 59 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 2yqkA4 GLY 59 HA3 -0.06 0.12 0.31 -0.51 4.01 3.87 2yqkA4 PRO 60 HA -0.01 0.04 0.45 -0.51 4.44 4.40 2yqkA4 PRO 60 HB2 -0.01 0.01 0.04 -0.04 2.28 2.29 2yqkA4 PRO 60 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 2yqkA4 PRO 60 HG2 -0.01 0.04 0.15 -0.04 2.03 2.16 2yqkA4 PRO 60 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2yqkA4 PRO 60 HD2 -0.03 0.14 0.19 -0.04 3.68 3.94 2yqkA4 PRO 60 HD3 -0.03 0.12 0.16 -0.04 3.65 3.87 2yqkA4 SER 61 H -0.00 0.20 0.21 -0.55 8.46 8.32 2yqkA4 SER 61 HA 0.01 0.16 0.76 -0.75 4.49 4.67 2yqkA4 SER 61 HB2 0.01 -0.05 0.10 -0.04 3.95 3.98 2yqkA4 SER 61 HB3 0.02 0.05 0.01 -0.04 3.93 3.96 2yqkA4 SER 62 H 0.01 0.33 -0.03 -0.55 8.46 8.22 2yqkA4 SER 62 HA 0.01 0.15 0.93 -0.75 4.49 4.82 2yqkA4 SER 62 HB2 0.00 0.03 0.14 -0.04 3.95 4.09 2yqkA4 SER 62 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 2yqkA4 GLY 63 H 0.01 0.20 -0.09 -0.55 8.43 8.01 2yqkA4 GLY 63 HA2 0.01 0.19 0.44 -0.51 4.01 4.14 2yqkA4 GLY 63 HA3 0.01 0.06 0.11 -0.51 4.01 3.69