============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 1 0.840 -19.190 3.337 -1.936 -99.200 -91.000 PHE 4 1.000 -12.922 3.136 2.119 -99.200 -91.000 TYR 9 0.840 -2.743 6.562 7.821 -99.200 -91.000 TYR 22 0.840 -3.996 8.243 -2.019 -99.200 -91.000 PHE 27 1.000 1.766 -4.069 3.433 -99.200 -91.000 TYR 28 0.840 -1.749 2.226 1.694 -99.200 -91.000 HIS 31 0.900 -6.731 -3.416 14.117 -99.200 -91.000 HIS 45 0.900 10.202 -0.432 -4.310 -99.200 -91.000 TYR 46 0.840 2.989 -1.518 -3.529 -99.200 -91.000 TYR 49 0.840 0.707 -13.205 -7.786 -99.200 -91.000 TRP 55 1.040 14.738 -7.390 -5.026 -99.200 -91.000 TRP6 55 1.020 16.221 -5.808 -4.005 -99.200 -91.000 HIS 69 0.900 14.213 7.901 -5.769 -99.200 -91.000 TRP 71 1.040 8.246 9.627 3.416 -99.200 -91.000 TRP6 71 1.020 6.447 8.405 2.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dqcA22 TYR 1 HA -0.06 -0.01 0.14 -0.75 4.56 3.87 1dqcA22 TYR 1 HB2 -0.04 0.02 0.05 -0.04 3.06 3.04 1dqcA22 TYR 1 HB3 -0.06 -0.09 0.13 -0.04 2.98 2.91 1dqcA22 TYR 1 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.03 1dqcA22 TYR 1 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.74 1dqcA22 LEU 2 H -0.32 0.04 0.05 -0.55 8.37 7.60 1dqcA22 LEU 2 HA -0.85 -0.09 0.43 -0.75 4.35 3.09 1dqcA22 LEU 2 HB2 -0.23 0.08 -0.50 -0.04 1.64 0.95 1dqcA22 LEU 2 HB3 -0.33 0.09 0.14 -0.04 1.64 1.49 1dqcA22 LEU 2 HG -0.16 -0.05 0.04 -0.04 1.64 1.44 1dqcA22 LEU 2 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1dqcA22 LEU 2 HD23 -0.29 0.04 0.07 -0.04 0.89 0.66 1dqcA22 ALA 3 H -1.30 0.04 0.09 -0.55 8.40 6.68 1dqcA22 ALA 3 HA -0.40 0.17 0.51 -0.75 4.34 3.86 1dqcA22 ALA 3 HB3 -0.28 -0.01 0.05 -0.04 1.41 1.13 1dqcA22 PHE 4 H -1.41 -0.01 -0.08 -0.55 8.34 6.29 1dqcA22 PHE 4 HA -0.08 0.21 0.89 -0.75 4.62 4.88 1dqcA22 PHE 4 HB2 -0.07 -0.11 0.14 -0.04 3.15 3.07 1dqcA22 PHE 4 HB3 -0.07 0.07 -0.00 -0.04 3.06 3.02 1dqcA22 PHE 4 HD2 -0.07 -0.08 -0.22 -0.04 7.28 6.86 1dqcA22 PHE 4 HE2 -0.04 -0.09 -0.09 -0.04 7.38 7.11 1dqcA22 PHE 4 HZ -0.02 -0.06 -0.01 -0.04 7.32 7.19 1dqcA22 ARG 5 H 0.13 0.15 0.07 -0.55 8.46 8.26 1dqcA22 ARG 5 HA 0.12 0.12 0.59 -0.75 4.34 4.42 1dqcA22 ARG 5 HB2 -0.02 0.19 -0.33 -0.04 1.90 1.71 1dqcA22 ARG 5 HB3 0.01 0.00 0.02 -0.04 1.80 1.78 1dqcA22 ARG 5 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1dqcA22 ARG 5 HG3 0.01 -0.05 0.16 -0.04 1.67 1.74 1dqcA22 ARG 5 HD2 0.03 -0.14 0.04 -0.04 3.22 3.11 1dqcA22 ARG 5 HD3 -0.00 0.12 0.09 -0.04 3.22 3.38 1dqcA22 CYS 6 H 0.06 0.20 0.08 -0.55 8.50 8.29 1dqcA22 CYS 6 HA 0.01 0.12 0.49 -0.75 4.58 4.44 1dqcA22 CYS 6 HB2 -0.04 -0.04 0.13 -0.04 2.97 2.98 1dqcA22 CYS 6 HB3 -0.01 0.06 -0.14 -0.04 2.97 2.84 1dqcA22 GLY 7 H 0.01 0.02 -0.59 -0.55 8.43 7.33 1dqcA22 GLY 7 HA2 -0.03 0.09 0.20 -0.51 4.01 3.76 1dqcA22 GLY 7 HA3 0.05 0.18 0.77 -0.51 4.01 4.51 1dqcA22 ARG 8 H -0.23 0.22 0.12 -0.55 8.46 8.01 1dqcA22 ARG 8 HA -0.53 0.06 0.35 -0.75 4.34 3.47 1dqcA22 ARG 8 HB2 -0.44 0.03 0.11 -0.04 1.90 1.56 1dqcA22 ARG 8 HB3 -0.88 0.01 0.11 -0.04 1.80 1.00 1dqcA22 ARG 8 HG2 -1.50 0.04 -0.27 -0.04 1.67 -0.09 1dqcA22 ARG 8 HG3 -0.67 -0.05 0.08 -0.04 1.67 0.99 1dqcA22 ARG 8 HD2 -0.32 0.01 -0.00 -0.04 3.22 2.87 1dqcA22 ARG 8 HD3 -0.41 0.02 -0.06 -0.04 3.22 2.73 1dqcA22 TYR 9 H -0.14 0.07 -0.97 -0.55 8.29 6.71 1dqcA22 TYR 9 HA -0.50 0.18 0.75 -0.75 4.56 4.24 1dqcA22 TYR 9 HB2 -0.19 0.07 0.15 -0.04 3.06 3.05 1dqcA22 TYR 9 HB3 -0.25 0.09 0.28 -0.04 2.98 3.06 1dqcA22 TYR 9 HD2 -0.20 0.27 -0.01 -0.04 7.15 7.17 1dqcA22 TYR 9 HE2 -0.13 -0.01 -0.00 -0.04 6.85 6.67 1dqcA22 SER 10 H -0.29 0.28 -0.47 -0.55 8.46 7.43 1dqcA22 SER 10 HA -0.31 0.24 0.81 -0.75 4.49 4.48 1dqcA22 SER 10 HB2 -0.08 -0.08 -0.14 -0.04 3.95 3.61 1dqcA22 SER 10 HB3 -0.08 0.18 0.02 -0.04 3.93 4.01 1dqcA22 PRO 11 HA -0.24 0.12 0.44 -0.51 4.44 4.26 1dqcA22 PRO 11 HB2 0.02 0.04 0.09 -0.04 2.28 2.39 1dqcA22 PRO 11 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1dqcA22 PRO 11 HG2 0.04 0.01 -0.16 -0.04 2.03 1.88 1dqcA22 PRO 11 HG3 0.01 0.05 0.01 -0.04 2.03 2.05 1dqcA22 PRO 11 HD2 -0.29 0.13 -0.39 -0.04 3.68 3.09 1dqcA22 PRO 11 HD3 -0.38 0.05 -0.10 -0.04 3.65 3.18 1dqcA22 CYS 12 H -0.52 0.04 -0.83 -0.55 8.50 6.64 1dqcA22 CYS 12 HA -0.14 0.21 0.78 -0.75 4.58 4.68 1dqcA22 CYS 12 HB2 -0.10 -0.15 -0.14 -0.04 2.97 2.53 1dqcA22 CYS 12 HB3 -0.12 0.04 -0.25 -0.04 2.97 2.60 1dqcA22 LEU 13 H -0.04 0.08 0.08 -0.55 8.37 7.95 1dqcA22 LEU 13 HA 0.09 0.24 0.80 -0.75 4.35 4.72 1dqcA22 LEU 13 HB2 0.06 -0.02 0.02 -0.04 1.64 1.66 1dqcA22 LEU 13 HB3 0.11 0.03 0.08 -0.04 1.64 1.83 1dqcA22 LEU 13 HG 0.20 -0.03 -0.57 -0.04 1.64 1.20 1dqcA22 LEU 13 HD13 0.13 0.00 -0.04 -0.04 0.93 0.99 1dqcA22 LEU 13 HD23 0.32 0.00 -0.04 -0.04 0.89 1.13 1dqcA22 ASP 14 H -0.04 -0.10 -0.10 -0.55 8.40 7.61 1dqcA22 ASP 14 HA -0.03 0.25 0.78 -0.75 4.63 4.88 1dqcA22 ASP 14 HB2 -0.00 -0.06 0.03 -0.04 2.71 2.63 1dqcA22 ASP 14 HB3 -0.01 0.02 0.08 -0.04 2.70 2.74 1dqcA22 ASP 15 H -0.02 0.27 0.14 -0.55 8.40 8.24 1dqcA22 ASP 15 HA -0.04 -0.07 -0.00 -0.75 4.63 3.77 1dqcA22 ASP 15 HB2 -0.01 0.09 0.12 -0.04 2.71 2.86 1dqcA22 ASP 15 HB3 -0.06 0.09 -0.36 -0.04 2.70 2.33 1dqcA22 GLY 16 H 0.02 0.62 0.22 -0.55 8.43 8.74 1dqcA22 GLY 16 HA2 0.04 0.03 0.39 -0.51 4.01 3.95 1dqcA22 GLY 16 HA3 0.02 0.17 0.74 -0.51 4.01 4.42 1dqcA22 PRO 17 HA -0.05 0.05 0.63 -0.51 4.44 4.56 1dqcA22 PRO 17 HB2 0.42 0.04 0.07 -0.04 2.28 2.78 1dqcA22 PRO 17 HB3 0.37 0.01 0.16 -0.04 2.02 2.52 1dqcA22 PRO 17 HG2 0.11 0.02 0.21 -0.04 2.03 2.33 1dqcA22 PRO 17 HG3 0.12 0.08 0.16 -0.04 2.03 2.35 1dqcA22 PRO 17 HD2 0.05 0.11 0.25 -0.04 3.68 4.04 1dqcA22 PRO 17 HD3 0.07 0.09 0.22 -0.04 3.65 4.00 1dqcA22 ASN 18 H -0.23 0.15 0.03 -0.55 8.53 7.93 1dqcA22 ASN 18 HA -0.01 0.21 0.82 -0.75 4.76 5.02 1dqcA22 ASN 18 HB2 -0.07 -0.09 -0.10 -0.04 2.88 2.57 1dqcA22 ASN 18 HB3 -0.04 0.09 -0.02 -0.04 2.79 2.78 1dqcA22 ASN 18 HD21 -0.06 -0.05 -0.25 -0.04 7.03 6.63 1dqcA22 ASN 18 HD22 -0.03 -0.04 -0.14 -0.04 7.74 7.49 1dqcA22 VAL 19 H -0.06 0.14 0.14 -0.55 8.24 7.91 1dqcA22 VAL 19 HA -0.25 0.08 0.64 -0.75 4.13 3.85 1dqcA22 VAL 19 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1dqcA22 VAL 19 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 1dqcA22 VAL 19 HG23 -0.15 0.00 -0.03 -0.04 0.95 0.72 1dqcA22 ASN 20 H -1.01 0.17 0.19 -0.55 8.53 7.34 1dqcA22 ASN 20 HA -1.72 0.15 0.85 -0.75 4.76 3.28 1dqcA22 ASN 20 HB2 -1.03 -0.07 0.01 -0.04 2.88 1.75 1dqcA22 ASN 20 HB3 -1.68 -0.07 -0.10 -0.04 2.79 0.91 1dqcA22 ASN 20 HD21 -0.06 -0.27 -0.25 -0.04 7.03 6.41 1dqcA22 ASN 20 HD22 0.09 -0.16 -0.35 -0.04 7.74 7.28 1dqcA22 LEU 21 H -0.04 0.16 0.21 -0.55 8.37 8.15 1dqcA22 LEU 21 HA 0.01 0.24 0.91 -0.75 4.35 4.75 1dqcA22 LEU 21 HB2 0.32 0.03 0.07 -0.04 1.64 2.02 1dqcA22 LEU 21 HB3 0.08 0.04 0.14 -0.04 1.64 1.85 1dqcA22 LEU 21 HG -0.02 0.04 -0.43 -0.04 1.64 1.19 1dqcA22 LEU 21 HD13 0.06 0.05 -0.03 -0.04 0.93 0.97 1dqcA22 LEU 21 HD23 0.08 0.02 -0.03 -0.04 0.89 0.92 1dqcA22 TYR 22 H 0.39 0.05 0.13 -0.55 8.29 8.31 1dqcA22 TYR 22 HA 0.08 0.13 0.72 -0.75 4.56 4.74 1dqcA22 TYR 22 HB2 0.19 0.01 0.12 -0.04 3.06 3.33 1dqcA22 TYR 22 HB3 0.08 0.05 0.15 -0.04 2.98 3.22 1dqcA22 TYR 22 HD2 0.05 -0.13 -0.03 -0.04 7.15 7.00 1dqcA22 TYR 22 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 1dqcA22 SER 23 H 0.12 0.12 -0.38 -0.55 8.46 7.78 1dqcA22 SER 23 HA 0.21 0.14 0.63 -0.75 4.49 4.72 1dqcA22 SER 23 HB2 0.37 -0.03 -0.43 -0.04 3.95 3.83 1dqcA22 SER 23 HB3 0.23 0.18 -0.09 -0.04 3.93 4.22 1dqcA22 CYS 24 H 0.06 -0.03 0.23 -0.55 8.50 8.21 1dqcA22 CYS 24 HA 0.40 0.21 0.94 -0.75 4.58 5.38 1dqcA22 CYS 24 HB2 0.06 -0.00 0.15 -0.04 2.97 3.14 1dqcA22 CYS 24 HB3 0.14 -0.02 -0.02 -0.04 2.97 3.03 1dqcA22 CYS 25 H -0.07 -0.05 0.17 -0.55 8.50 8.00 1dqcA22 CYS 25 HA -0.40 0.21 0.61 -0.75 4.58 4.24 1dqcA22 CYS 25 HB2 -0.34 -0.10 0.14 -0.04 2.97 2.63 1dqcA22 CYS 25 HB3 -0.26 0.10 0.13 -0.04 2.97 2.90 1dqcA22 SER 26 H 0.17 0.03 -0.65 -0.55 8.46 7.46 1dqcA22 SER 26 HA 0.18 0.29 0.56 -0.75 4.49 4.77 1dqcA22 SER 26 HB2 0.35 -0.10 -0.13 -0.04 3.95 4.02 1dqcA22 SER 26 HB3 0.29 0.01 -0.33 -0.04 3.93 3.87 1dqcA22 PHE 27 H 0.45 0.45 0.13 -0.55 8.34 8.81 1dqcA22 PHE 27 HA -0.41 0.06 0.66 -0.75 4.62 4.18 1dqcA22 PHE 27 HB2 -0.13 -0.04 0.12 -0.04 3.15 3.06 1dqcA22 PHE 27 HB3 0.13 -0.03 0.05 -0.04 3.06 3.17 1dqcA22 PHE 27 HD2 0.05 -0.13 -0.09 -0.04 7.28 7.08 1dqcA22 PHE 27 HE2 0.04 -0.07 -0.16 -0.04 7.38 7.15 1dqcA22 PHE 27 HZ 0.04 -0.08 -0.06 -0.04 7.32 7.17 1dqcA22 TYR 28 H -0.68 0.30 0.08 -0.55 8.29 7.45 1dqcA22 TYR 28 HA -0.35 0.26 0.71 -0.75 4.56 4.43 1dqcA22 TYR 28 HB2 -0.38 0.06 -0.33 -0.04 3.06 2.37 1dqcA22 TYR 28 HB3 -0.28 -0.07 -0.18 -0.04 2.98 2.41 1dqcA22 TYR 28 HD2 -0.17 0.18 -0.53 -0.04 7.15 6.60 1dqcA22 TYR 28 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.68 1dqcA22 ASN 29 H -0.18 0.19 -0.11 -0.55 8.53 7.89 1dqcA22 ASN 29 HA -0.19 0.07 0.74 -0.75 4.76 4.62 1dqcA22 ASN 29 HB2 0.05 0.04 -0.22 -0.04 2.88 2.72 1dqcA22 ASN 29 HB3 -0.00 -0.05 0.18 -0.04 2.79 2.88 1dqcA22 ASN 29 HD21 0.09 -0.01 -0.09 -0.04 7.03 6.98 1dqcA22 ASN 29 HD22 0.15 0.02 -0.03 -0.04 7.74 7.84 1dqcA22 CYS 30 H -0.08 0.47 0.05 -0.55 8.50 8.40 1dqcA22 CYS 30 HA -0.06 0.09 0.26 -0.75 4.58 4.12 1dqcA22 CYS 30 HB2 -0.09 -0.02 -0.15 -0.04 2.97 2.67 1dqcA22 CYS 30 HB3 -0.05 -0.01 -0.20 -0.04 2.97 2.67 1dqcA22 HIS 31 H 0.02 0.21 -0.20 -0.55 8.41 7.89 1dqcA22 HIS 31 HA -0.03 0.07 0.80 -0.75 4.63 4.71 1dqcA22 HIS 31 HB2 -0.03 0.05 -0.04 -0.04 3.26 3.21 1dqcA22 HIS 31 HB3 -0.05 0.22 0.21 -0.04 3.20 3.54 1dqcA22 HIS 31 HD2 -0.02 0.01 0.03 -0.04 6.97 6.94 1dqcA22 HIS 31 HE1 -0.03 0.00 0.02 -0.04 7.75 7.70 1dqcA22 LYS 32 H -0.14 0.29 0.10 -0.55 8.42 8.11 1dqcA22 LYS 32 HA -0.15 0.08 0.42 -0.75 4.32 3.92 1dqcA22 LYS 32 HB2 -0.25 -0.01 0.06 -0.04 1.87 1.63 1dqcA22 LYS 32 HB3 -0.73 -0.03 -0.63 -0.04 1.79 0.35 1dqcA22 LYS 32 HG2 -0.18 -0.10 0.37 -0.04 1.46 1.52 1dqcA22 LYS 32 HG3 -0.12 -0.00 -0.24 -0.04 1.46 1.06 1dqcA22 LYS 32 HD2 -0.21 -0.01 0.03 -0.04 1.69 1.45 1dqcA22 LYS 32 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.57 1dqcA22 LYS 32 HE2 -0.07 -0.00 -0.02 -0.04 2.99 2.87 1dqcA22 LYS 32 HE3 -0.12 0.01 0.01 -0.04 2.99 2.85 1dqcA22 CYS 33 H -0.12 0.45 -0.37 -0.55 8.50 7.91 1dqcA22 CYS 33 HA -0.09 0.10 0.43 -0.75 4.58 4.27 1dqcA22 CYS 33 HB2 -0.06 0.09 -0.40 -0.04 2.97 2.57 1dqcA22 CYS 33 HB3 -0.05 -0.01 -0.05 -0.04 2.97 2.81 1dqcA22 LEU 34 H -0.01 0.17 0.18 -0.55 8.37 8.16 1dqcA22 LEU 34 HA -0.08 0.12 0.60 -0.75 4.35 4.24 1dqcA22 LEU 34 HB2 0.01 0.00 0.17 -0.04 1.64 1.78 1dqcA22 LEU 34 HB3 0.08 0.00 0.27 -0.04 1.64 1.95 1dqcA22 LEU 34 HG -0.14 0.01 -0.20 -0.04 1.64 1.28 1dqcA22 LEU 34 HD13 -0.21 0.00 0.01 -0.04 0.93 0.69 1dqcA22 LEU 34 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 1dqcA22 ALA 35 H -0.02 0.31 0.24 -0.55 8.40 8.38 1dqcA22 ALA 35 HA -0.07 0.28 0.48 -0.75 4.34 4.28 1dqcA22 ALA 35 HB3 -0.19 0.00 -0.04 -0.04 1.41 1.14 1dqcA22 ARG 36 H -0.04 0.75 0.28 -0.55 8.46 8.90 1dqcA22 ARG 36 HA -0.02 0.04 0.49 -0.75 4.34 4.10 1dqcA22 ARG 36 HB2 0.02 0.01 0.11 -0.04 1.90 1.99 1dqcA22 ARG 36 HB3 0.03 0.01 -0.07 -0.04 1.80 1.73 1dqcA22 ARG 36 HG2 -0.06 -0.01 -0.15 -0.04 1.67 1.41 1dqcA22 ARG 36 HG3 -0.05 0.01 -0.00 -0.04 1.67 1.59 1dqcA22 ARG 36 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 1dqcA22 ARG 36 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.11 1dqcA22 LEU 37 H 0.08 0.12 0.11 -0.55 8.37 8.13 1dqcA22 LEU 37 HA 0.20 0.39 0.74 -0.75 4.35 4.92 1dqcA22 LEU 37 HB2 0.15 -0.05 0.13 -0.04 1.64 1.82 1dqcA22 LEU 37 HB3 0.24 0.00 -0.11 -0.04 1.64 1.72 1dqcA22 LEU 37 HG 0.05 0.02 -0.28 -0.04 1.64 1.39 1dqcA22 LEU 37 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1dqcA22 LEU 37 HD23 0.25 0.05 -0.20 -0.04 0.89 0.94 1dqcA22 GLU 38 H 0.49 0.40 -0.00 -0.55 8.60 8.93 1dqcA22 GLU 38 HA 0.16 0.15 0.75 -0.75 4.29 4.60 1dqcA22 GLU 38 HB2 0.44 -0.01 0.02 -0.04 2.09 2.50 1dqcA22 GLU 38 HB3 0.05 -0.01 -0.07 -0.04 1.99 1.92 1dqcA22 GLU 38 HG2 0.41 0.04 -0.40 -0.04 2.34 2.35 1dqcA22 GLU 38 HG3 0.29 0.02 -0.15 -0.04 2.34 2.45 1dqcA22 ASN 39 H 0.10 0.19 0.05 -0.55 8.53 8.32 1dqcA22 ASN 39 HA 0.08 0.22 0.72 -0.75 4.76 5.03 1dqcA22 ASN 39 HB2 0.07 -0.09 0.14 -0.04 2.88 2.97 1dqcA22 ASN 39 HB3 0.01 0.07 0.23 -0.04 2.79 3.06 1dqcA22 ASN 39 HD21 0.02 -0.18 -0.10 -0.04 7.03 6.73 1dqcA22 ASN 39 HD22 -0.06 0.07 0.09 -0.04 7.74 7.81 1dqcA22 CYS 40 H -0.03 0.08 -0.92 -0.55 8.50 7.08 1dqcA22 CYS 40 HA -0.15 -0.07 0.15 -0.75 4.58 3.76 1dqcA22 CYS 40 HB2 -0.14 0.38 -0.35 -0.04 2.97 2.82 1dqcA22 CYS 40 HB3 -0.16 -0.17 -0.22 -0.04 2.97 2.38 1dqcA22 PRO 41 HA -0.08 0.08 0.43 -0.51 4.44 4.36 1dqcA22 PRO 41 HB2 -0.11 0.01 -0.02 -0.04 2.28 2.12 1dqcA22 PRO 41 HB3 -0.09 0.03 0.07 -0.04 2.02 1.99 1dqcA22 PRO 41 HG2 -0.20 -0.01 0.08 -0.04 2.03 1.85 1dqcA22 PRO 41 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 1dqcA22 PRO 41 HD2 -0.18 0.10 0.10 -0.04 3.68 3.65 1dqcA22 PRO 41 HD3 -0.15 0.09 0.11 -0.04 3.65 3.66 1dqcA22 LYS 42 H -0.06 0.11 0.12 -0.55 8.42 8.04 1dqcA22 LYS 42 HA -0.04 0.01 0.39 -0.75 4.32 3.91 1dqcA22 LYS 42 HB2 -0.15 0.15 -0.40 -0.04 1.87 1.43 1dqcA22 LYS 42 HB3 -0.07 0.01 0.12 -0.04 1.79 1.80 1dqcA22 LYS 42 HG2 -0.03 0.02 0.01 -0.04 1.46 1.42 1dqcA22 LYS 42 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.40 1dqcA22 LYS 42 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 1dqcA22 LYS 42 HD3 -0.10 -0.04 -0.19 -0.04 1.68 1.31 1dqcA22 LYS 42 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.82 1dqcA22 LYS 42 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1dqcA22 GLY 43 H -0.17 0.12 0.29 -0.55 8.43 8.13 1dqcA22 GLY 43 HA2 -0.10 0.26 0.56 -0.51 4.01 4.22 1dqcA22 GLY 43 HA3 -0.05 -0.10 0.32 -0.51 4.01 3.67 1dqcA22 LEU 44 H -0.22 0.47 -0.02 -0.55 8.37 8.05 1dqcA22 LEU 44 HA -0.27 -0.03 0.39 -0.75 4.35 3.68 1dqcA22 LEU 44 HB2 -0.27 0.08 0.01 -0.04 1.64 1.41 1dqcA22 LEU 44 HB3 -0.29 -0.00 -0.30 -0.04 1.64 1.01 1dqcA22 LEU 44 HG -0.69 -0.05 -0.05 -0.04 1.64 0.81 1dqcA22 LEU 44 HD13 -0.42 0.00 -0.01 -0.04 0.93 0.46 1dqcA22 LEU 44 HD23 -1.59 -0.03 -0.19 -0.04 0.89 -0.96 1dqcA22 HIS 45 H 0.04 0.51 -0.05 -0.55 8.41 8.37 1dqcA22 HIS 45 HA -0.05 0.21 0.66 -0.75 4.63 4.69 1dqcA22 HIS 45 HB2 -0.10 0.27 -0.12 -0.04 3.26 3.27 1dqcA22 HIS 45 HB3 -0.27 -0.03 0.12 -0.04 3.20 2.97 1dqcA22 HIS 45 HD2 -0.09 0.09 -0.01 -0.04 6.97 6.91 1dqcA22 HIS 45 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1dqcA22 TYR 46 H -0.14 0.23 0.11 -0.55 8.29 7.94 1dqcA22 TYR 46 HA -0.06 0.18 0.90 -0.75 4.56 4.83 1dqcA22 TYR 46 HB2 0.20 0.03 0.03 -0.04 3.06 3.28 1dqcA22 TYR 46 HB3 0.12 -0.02 -0.10 -0.04 2.98 2.94 1dqcA22 TYR 46 HD2 0.08 -0.02 -0.32 -0.04 7.15 6.84 1dqcA22 TYR 46 HE2 0.04 0.03 0.14 -0.04 6.85 7.02 1dqcA22 ASN 47 H 0.11 0.94 0.27 -0.55 8.53 9.30 1dqcA22 ASN 47 HA 0.08 0.32 0.96 -0.75 4.76 5.36 1dqcA22 ASN 47 HB2 0.02 -0.00 -0.22 -0.04 2.88 2.64 1dqcA22 ASN 47 HB3 0.08 -0.22 0.08 -0.04 2.79 2.68 1dqcA22 ASN 47 HD21 0.15 -0.26 0.06 -0.04 7.03 6.93 1dqcA22 ASN 47 HD22 0.08 0.23 -0.01 -0.04 7.74 8.00 1dqcA22 ALA 48 H 0.30 0.37 0.09 -0.55 8.40 8.61 1dqcA22 ALA 48 HA 0.19 0.10 0.36 -0.75 4.34 4.23 1dqcA22 ALA 48 HB3 0.18 0.03 0.11 -0.04 1.41 1.68 1dqcA22 TYR 49 H 0.23 0.04 -0.51 -0.55 8.29 7.49 1dqcA22 TYR 49 HA 0.05 0.17 0.60 -0.75 4.56 4.62 1dqcA22 TYR 49 HB2 0.04 0.03 0.04 -0.04 3.06 3.13 1dqcA22 TYR 49 HB3 0.03 -0.01 0.01 -0.04 2.98 2.97 1dqcA22 TYR 49 HD2 0.03 -0.00 -0.04 -0.04 7.15 7.09 1dqcA22 TYR 49 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1dqcA22 LEU 50 H 0.09 0.21 -0.20 -0.55 8.37 7.93 1dqcA22 LEU 50 HA -0.17 0.23 0.81 -0.75 4.35 4.47 1dqcA22 LEU 50 HB2 0.03 -0.06 -0.02 -0.04 1.64 1.54 1dqcA22 LEU 50 HB3 -0.02 0.02 0.04 -0.04 1.64 1.63 1dqcA22 LEU 50 HG 0.06 -0.01 -0.09 -0.04 1.64 1.57 1dqcA22 LEU 50 HD13 -0.17 0.09 -0.20 -0.04 0.93 0.61 1dqcA22 LEU 50 HD23 0.27 -0.05 -0.23 -0.04 0.89 0.83 1dqcA22 LYS 51 H 0.05 0.16 -0.12 -0.55 8.42 7.96 1dqcA22 LYS 51 HA 0.12 0.04 0.28 -0.75 4.32 4.01 1dqcA22 LYS 51 HB2 0.00 -0.04 -0.45 -0.04 1.87 1.34 1dqcA22 LYS 51 HB3 0.01 0.14 0.21 -0.04 1.79 2.11 1dqcA22 LYS 51 HG2 0.12 -0.04 0.20 -0.04 1.46 1.70 1dqcA22 LYS 51 HG3 0.07 0.06 0.09 -0.04 1.46 1.64 1dqcA22 LYS 51 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1dqcA22 LYS 51 HD3 0.04 -0.05 0.10 -0.04 1.68 1.73 1dqcA22 LYS 51 HE2 0.05 -0.06 0.09 -0.04 2.99 3.03 1dqcA22 LYS 51 HE3 0.05 0.08 0.08 -0.04 2.99 3.16 1dqcA22 VAL 52 H 0.02 0.12 -0.25 -0.55 8.24 7.57 1dqcA22 VAL 52 HA -0.20 0.18 0.67 -0.75 4.13 4.02 1dqcA22 VAL 52 HB -0.10 -0.11 0.16 -0.04 2.12 2.03 1dqcA22 VAL 52 HG13 -0.05 0.19 -0.23 -0.04 0.97 0.84 1dqcA22 VAL 52 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 1dqcA22 CYS 53 H -0.15 0.21 0.16 -0.55 8.50 8.18 1dqcA22 CYS 53 HA -0.07 0.01 1.21 -0.75 4.58 4.97 1dqcA22 CYS 53 HB2 -0.20 -0.12 0.06 -0.04 2.97 2.67 1dqcA22 CYS 53 HB3 -0.16 0.02 -0.10 -0.04 2.97 2.68 1dqcA22 ASP 54 H -0.06 0.41 -0.03 -0.55 8.40 8.17 1dqcA22 ASP 54 HA -0.24 0.14 0.76 -0.75 4.63 4.53 1dqcA22 ASP 54 HB2 -0.03 0.01 -0.36 -0.04 2.71 2.29 1dqcA22 ASP 54 HB3 -0.00 0.05 -0.16 -0.04 2.70 2.55 1dqcA22 TRP 55 H -0.19 0.13 0.14 -0.55 7.97 7.50 1dqcA22 TRP 55 HA 0.04 0.14 0.40 -0.75 4.62 4.45 1dqcA22 TRP 55 HB2 -0.03 -0.05 0.08 -0.04 3.23 3.18 1dqcA22 TRP 55 HB3 -0.05 -0.01 0.12 -0.04 3.23 3.25 1dqcA22 TRP 55 HD1 -0.01 0.00 0.06 -0.04 7.22 7.24 1dqcA22 TRP 55 HE1 -0.01 0.03 0.03 -0.04 10.20 10.22 1dqcA22 TRP 55 HE3 0.02 0.03 0.10 -0.04 7.59 7.69 1dqcA22 TRP 55 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 1dqcA22 TRP 55 HZ3 0.02 0.06 -0.01 -0.04 7.13 7.16 1dqcA22 TRP 55 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 1dqcA22 PRO 56 HA -0.58 0.15 0.52 -0.51 4.44 4.03 1dqcA22 PRO 56 HB2 -0.35 0.08 0.04 -0.04 2.28 2.00 1dqcA22 PRO 56 HB3 -1.49 0.12 0.11 -0.04 2.02 0.72 1dqcA22 PRO 56 HG2 -0.05 -0.08 0.19 -0.04 2.03 2.05 1dqcA22 PRO 56 HG3 0.01 0.15 0.12 -0.04 2.03 2.27 1dqcA22 PRO 56 HD2 0.43 0.07 0.26 -0.04 3.68 4.40 1dqcA22 PRO 56 HD3 0.47 0.26 0.23 -0.04 3.65 4.58 1dqcA22 SER 57 H -0.05 0.16 0.06 -0.55 8.46 8.09 1dqcA22 SER 57 HA -0.07 0.09 0.33 -0.75 4.49 4.09 1dqcA22 SER 57 HB2 -0.07 -0.04 0.14 -0.04 3.95 3.95 1dqcA22 SER 57 HB3 -0.04 0.03 -0.06 -0.04 3.93 3.81 1dqcA22 LYS 58 H 0.07 -0.11 -0.64 -0.55 8.42 7.19 1dqcA22 LYS 58 HA 0.01 0.12 0.45 -0.75 4.32 4.15 1dqcA22 LYS 58 HB2 0.19 -0.15 -0.04 -0.04 1.87 1.82 1dqcA22 LYS 58 HB3 0.09 0.04 -0.14 -0.04 1.79 1.74 1dqcA22 LYS 58 HG2 0.04 0.08 -0.05 -0.04 1.46 1.49 1dqcA22 LYS 58 HG3 0.09 -0.05 -0.05 -0.04 1.46 1.41 1dqcA22 LYS 58 HD2 0.08 0.01 -0.03 -0.04 1.69 1.71 1dqcA22 LYS 58 HD3 0.15 -0.05 -0.03 -0.04 1.68 1.71 1dqcA22 LYS 58 HE2 0.06 0.04 -0.10 -0.04 2.99 2.95 1dqcA22 LYS 58 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 1dqcA22 ALA 59 H 0.01 0.42 -0.23 -0.55 8.40 8.05 1dqcA22 ALA 59 HA -0.03 -0.10 0.39 -0.75 4.34 3.84 1dqcA22 ALA 59 HB3 -0.14 0.03 -0.06 -0.04 1.41 1.20 1dqcA22 GLY 60 H -0.15 0.69 0.04 -0.55 8.43 8.47 1dqcA22 GLY 60 HA2 -0.12 -0.09 0.34 -0.51 4.01 3.64 1dqcA22 GLY 60 HA3 -0.07 0.05 0.27 -0.51 4.01 3.74 1dqcA22 CYS 61 H -0.11 0.10 0.10 -0.55 8.50 8.05 1dqcA22 CYS 61 HA 0.06 0.19 0.96 -0.75 4.58 5.05 1dqcA22 CYS 61 HB2 0.40 0.06 0.20 -0.04 2.97 3.59 1dqcA22 CYS 61 HB3 -0.54 0.04 0.08 -0.04 2.97 2.51 1dqcA22 THR 62 H 0.14 0.21 0.09 -0.55 8.28 8.18 1dqcA22 THR 62 HA 0.04 0.17 0.61 -0.75 4.39 4.46 1dqcA22 THR 62 HB 0.04 0.01 0.02 -0.04 4.32 4.35 1dqcA22 THR 62 HG23 0.08 0.01 0.01 -0.04 1.22 1.27 1dqcA22 SER 63 H 0.13 0.10 -0.66 -0.55 8.46 7.50 1dqcA22 SER 63 HA 0.04 -0.01 0.63 -0.75 4.49 4.39 1dqcA22 SER 63 HB2 0.07 -0.21 -0.49 -0.04 3.95 3.28 1dqcA22 SER 63 HB3 0.07 0.23 0.15 -0.04 3.93 4.34 1dqcA22 VAL 64 H -0.07 0.45 0.35 -0.55 8.24 8.43 1dqcA22 VAL 64 HA -0.04 0.02 0.32 -0.75 4.13 3.67 1dqcA22 VAL 64 HB -0.14 -0.03 0.10 -0.04 2.12 2.00 1dqcA22 VAL 64 HG13 -0.24 0.00 0.10 -0.04 0.97 0.80 1dqcA22 VAL 64 HG23 -0.32 -0.06 0.04 -0.04 0.95 0.56 1dqcA22 ASN 65 H 0.02 0.05 -0.89 -0.55 8.53 7.17 1dqcA22 ASN 65 HA 0.04 0.14 0.73 -0.75 4.76 4.91 1dqcA22 ASN 65 HB2 0.10 0.09 -0.13 -0.04 2.88 2.89 1dqcA22 ASN 65 HB3 0.13 -0.16 -0.18 -0.04 2.79 2.53 1dqcA22 ASN 65 HD21 0.34 0.15 0.13 -0.04 7.03 7.61 1dqcA22 ASN 65 HD22 0.25 0.09 0.06 -0.04 7.74 8.10 1dqcA22 LYS 66 H 0.04 0.28 -0.07 -0.55 8.42 8.11 1dqcA22 LYS 66 HA 0.05 0.13 0.78 -0.75 4.32 4.53 1dqcA22 LYS 66 HB2 0.03 -0.02 0.16 -0.04 1.87 2.00 1dqcA22 LYS 66 HB3 0.03 -0.01 0.13 -0.04 1.79 1.89 1dqcA22 LYS 66 HG2 0.05 0.06 -0.20 -0.04 1.46 1.32 1dqcA22 LYS 66 HG3 0.03 0.06 -0.40 -0.04 1.46 1.11 1dqcA22 LYS 66 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1dqcA22 LYS 66 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 1dqcA22 LYS 66 HE2 0.02 -0.07 -0.30 -0.04 2.99 2.60 1dqcA22 LYS 66 HE3 0.01 0.11 -0.26 -0.04 2.99 2.81 1dqcA22 GLU 67 H 0.01 0.05 -0.22 -0.55 8.60 7.89 1dqcA22 GLU 67 HA 0.12 0.24 0.83 -0.75 4.29 4.72 1dqcA22 GLU 67 HB2 0.04 -0.01 -0.05 -0.04 2.09 2.03 1dqcA22 GLU 67 HB3 0.10 -0.05 -0.07 -0.04 1.99 1.93 1dqcA22 GLU 67 HG2 0.07 0.32 -0.14 -0.04 2.34 2.55 1dqcA22 GLU 67 HG3 0.05 -0.01 -0.23 -0.04 2.34 2.11 1dqcA22 CYS 68 H -0.10 0.06 0.09 -0.55 8.50 8.00 1dqcA22 CYS 68 HA -0.42 0.02 0.43 -0.75 4.58 3.86 1dqcA22 CYS 68 HB2 -0.20 -0.10 -0.21 -0.04 2.97 2.42 1dqcA22 CYS 68 HB3 -0.51 0.25 0.19 -0.04 2.97 2.86 1dqcA22 HIS 69 H -0.68 1.00 0.22 -0.55 8.41 8.41 1dqcA22 HIS 69 HA -0.07 0.01 0.33 -0.75 4.63 4.14 1dqcA22 HIS 69 HB2 -0.02 -0.06 -0.04 -0.04 3.26 3.10 1dqcA22 HIS 69 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.18 1dqcA22 HIS 69 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.95 1dqcA22 HIS 69 HE1 0.01 -0.04 0.08 -0.04 7.75 7.75 1dqcA22 LEU 70 H -0.02 -0.10 -0.97 -0.55 8.37 6.73 1dqcA22 LEU 70 HA 0.06 0.15 0.86 -0.75 4.35 4.66 1dqcA22 LEU 70 HB2 0.10 -0.01 -0.11 -0.04 1.64 1.58 1dqcA22 LEU 70 HB3 0.07 0.04 -0.15 -0.04 1.64 1.56 1dqcA22 LEU 70 HG 0.08 -0.10 -0.19 -0.04 1.64 1.39 1dqcA22 LEU 70 HD13 0.06 -0.00 -0.24 -0.04 0.93 0.70 1dqcA22 LEU 70 HD23 0.07 0.02 -0.11 -0.04 0.89 0.82 1dqcA22 TRP 71 H 0.25 0.05 0.06 -0.55 7.97 7.78 1dqcA22 TRP 71 HA 0.04 0.24 0.94 -0.75 4.62 5.08 1dqcA22 TRP 71 HB2 0.03 0.04 0.08 -0.04 3.23 3.35 1dqcA22 TRP 71 HB3 0.03 -0.28 0.19 -0.04 3.23 3.13 1dqcA22 TRP 71 HD1 0.03 -0.01 -0.01 -0.04 7.22 7.18 1dqcA22 TRP 71 HE1 0.03 0.02 -0.03 -0.04 10.20 10.18 1dqcA22 TRP 71 HE3 0.04 0.02 0.17 -0.04 7.59 7.78 1dqcA22 TRP 71 HZ2 0.05 0.03 -0.07 -0.04 7.44 7.41 1dqcA22 TRP 71 HZ3 0.07 0.03 0.08 -0.04 7.13 7.27 1dqcA22 TRP 71 HH2 0.08 -0.03 -0.05 -0.04 7.19 7.14 1dqcA22 LYS 72 H 0.30 0.00 0.16 -0.55 8.42 8.33 1dqcA22 LYS 72 HA 0.12 0.02 0.32 -0.75 4.32 4.02 1dqcA22 LYS 72 HB2 0.13 0.19 0.44 -0.04 1.87 2.59 1dqcA22 LYS 72 HB3 0.04 -0.11 -0.40 -0.04 1.79 1.28 1dqcA22 LYS 72 HG2 0.03 -0.01 0.05 -0.04 1.46 1.50 1dqcA22 LYS 72 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 1dqcA22 LYS 72 HD2 -0.06 0.07 -0.43 -0.04 1.69 1.24 1dqcA22 LYS 72 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.46 1dqcA22 LYS 72 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1dqcA22 LYS 72 HE3 -0.07 0.02 -0.09 -0.04 2.99 2.81 1dqcA22 THR 73 H 0.09 -0.06 0.07 -0.55 8.28 7.82 1dqcA22 THR 73 HA -0.01 0.06 0.20 -0.75 4.39 3.89 1dqcA22 THR 73 HB 0.09 -0.07 -0.05 -0.04 4.32 4.25 1dqcA22 THR 73 HG23 0.05 -0.00 -0.20 -0.04 1.22 1.03