============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 26 1.000 -1.203 3.262 1.506 -99.200 -91.000 TYR 30 0.840 -3.809 16.162 11.815 -99.200 -91.000 TYR 33 0.840 -11.822 16.910 3.068 -99.200 -91.000 TYR 48 0.840 -11.768 0.857 7.543 -99.200 -91.000 HIS 68 0.900 7.779 7.281 -7.862 -99.200 -91.000 TRP 69 1.040 2.181 3.030 -7.103 -99.200 -91.000 TRP6 69 1.020 1.330 1.839 -5.202 -99.200 -91.000 PHE 79 1.000 -3.351 2.022 -3.509 -99.200 -91.000 HIS 95 0.900 -22.254 5.031 0.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z7pA19 MET 1 HA -0.01 -0.04 0.25 -0.75 4.52 3.98 1z7pA19 MET 1 HB2 -0.01 0.01 0.08 -0.04 2.15 2.18 1z7pA19 MET 1 HB3 -0.01 -0.11 -0.00 -0.04 2.03 1.86 1z7pA19 MET 1 HG2 -0.00 0.05 0.05 -0.04 2.63 2.69 1z7pA19 MET 1 HG3 -0.00 0.03 0.03 -0.04 2.56 2.57 1z7pA19 MET 1 HE3 -0.00 0.02 0.02 -0.04 2.10 2.10 1z7pA19 ALA 2 H -0.01 0.19 0.12 -0.55 8.40 8.15 1z7pA19 ALA 2 HA -0.01 0.10 0.36 -0.75 4.34 4.04 1z7pA19 ALA 2 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1z7pA19 SER 3 H -0.01 0.12 -0.31 -0.55 8.46 7.72 1z7pA19 SER 3 HA -0.02 0.02 0.38 -0.75 4.49 4.12 1z7pA19 SER 3 HB2 -0.02 0.09 -0.03 -0.04 3.95 3.96 1z7pA19 SER 3 HB3 -0.02 0.02 0.05 -0.04 3.93 3.95 1z7pA19 LYS 4 H -0.03 0.58 -0.29 -0.55 8.42 8.13 1z7pA19 LYS 4 HA -0.06 0.04 0.46 -0.75 4.32 4.00 1z7pA19 LYS 4 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 1z7pA19 LYS 4 HB3 -0.03 0.10 0.11 -0.04 1.79 1.93 1z7pA19 LYS 4 HG2 -0.05 -0.03 -0.13 -0.04 1.46 1.21 1z7pA19 LYS 4 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.39 1z7pA19 LYS 4 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.64 1z7pA19 LYS 4 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1z7pA19 LYS 4 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1z7pA19 LYS 4 HE3 -0.01 0.04 0.03 -0.04 2.99 3.00 1z7pA19 GLN 5 H -0.03 0.34 -0.12 -0.55 8.47 8.11 1z7pA19 GLN 5 HA -0.04 0.07 0.51 -0.75 4.36 4.14 1z7pA19 GLN 5 HB2 -0.02 0.12 0.17 -0.04 2.15 2.38 1z7pA19 GLN 5 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1z7pA19 GLN 5 HG2 -0.02 0.01 0.05 -0.04 2.40 2.39 1z7pA19 GLN 5 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 1z7pA19 GLN 5 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.92 1z7pA19 GLN 5 HE22 -0.03 0.02 0.00 -0.04 7.69 7.65 1z7pA19 GLU 6 H -0.03 0.37 -0.14 -0.55 8.60 8.25 1z7pA19 GLU 6 HA -0.03 0.05 0.48 -0.75 4.29 4.03 1z7pA19 GLU 6 HB2 -0.02 0.08 0.15 -0.04 2.09 2.25 1z7pA19 GLU 6 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 1z7pA19 GLU 6 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1z7pA19 GLU 6 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.33 1z7pA19 LEU 7 H -0.06 0.63 -0.10 -0.55 8.37 8.30 1z7pA19 LEU 7 HA -0.07 0.00 0.40 -0.75 4.35 3.93 1z7pA19 LEU 7 HB2 -0.08 0.03 0.11 -0.04 1.64 1.66 1z7pA19 LEU 7 HB3 -0.13 0.13 0.17 -0.04 1.64 1.77 1z7pA19 LEU 7 HG -0.31 -0.00 -0.14 -0.04 1.64 1.14 1z7pA19 LEU 7 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 1z7pA19 LEU 7 HD23 -0.23 0.01 -0.04 -0.04 0.89 0.59 1z7pA19 ASP 8 H -0.09 0.58 -0.13 -0.55 8.40 8.21 1z7pA19 ASP 8 HA -0.13 0.04 0.47 -0.75 4.63 4.26 1z7pA19 ASP 8 HB2 -0.09 0.05 0.12 -0.04 2.71 2.75 1z7pA19 ASP 8 HB3 -0.07 0.06 0.18 -0.04 2.70 2.83 1z7pA19 ALA 9 H -0.06 0.61 -0.12 -0.55 8.40 8.29 1z7pA19 ALA 9 HA -0.05 0.04 0.49 -0.75 4.34 4.05 1z7pA19 ALA 9 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 1z7pA19 ALA 10 H -0.05 0.66 -0.13 -0.55 8.40 8.33 1z7pA19 ALA 10 HA -0.02 -0.04 0.42 -0.75 4.34 3.95 1z7pA19 ALA 10 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1z7pA19 LEU 11 H -0.09 0.58 -0.20 -0.55 8.37 8.11 1z7pA19 LEU 11 HA -0.15 -0.03 0.45 -0.75 4.35 3.87 1z7pA19 LEU 11 HB2 -0.11 0.03 0.13 -0.04 1.64 1.65 1z7pA19 LEU 11 HB3 -0.16 0.13 0.21 -0.04 1.64 1.78 1z7pA19 LEU 11 HG -0.44 -0.01 -0.21 -0.04 1.64 0.94 1z7pA19 LEU 11 HD13 -0.75 -0.01 -0.00 -0.04 0.93 0.12 1z7pA19 LEU 11 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 1z7pA19 LYS 12 H -0.13 0.62 -0.08 -0.55 8.42 8.28 1z7pA19 LYS 12 HA -0.18 0.03 0.42 -0.75 4.32 3.83 1z7pA19 LYS 12 HB2 -0.10 0.05 0.15 -0.04 1.87 1.93 1z7pA19 LYS 12 HB3 -0.07 0.10 0.18 -0.04 1.79 1.96 1z7pA19 LYS 12 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1z7pA19 LYS 12 HG3 -0.08 -0.01 0.05 -0.04 1.46 1.38 1z7pA19 LYS 12 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1z7pA19 LYS 12 HD3 -0.05 0.00 0.00 -0.04 1.68 1.59 1z7pA19 LYS 12 HE2 -0.04 0.02 0.03 -0.04 2.99 2.95 1z7pA19 LYS 12 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1z7pA19 LYS 13 H -0.06 0.57 -0.16 -0.55 8.42 8.21 1z7pA19 LYS 13 HA -0.02 0.02 0.44 -0.75 4.32 4.02 1z7pA19 LYS 13 HB2 -0.01 0.04 0.10 -0.04 1.87 1.95 1z7pA19 LYS 13 HB3 0.00 0.08 0.14 -0.04 1.79 1.97 1z7pA19 LYS 13 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1z7pA19 LYS 13 HG3 0.05 -0.03 -0.11 -0.04 1.46 1.32 1z7pA19 LYS 13 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 1z7pA19 LYS 13 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1z7pA19 LYS 13 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1z7pA19 LYS 13 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1z7pA19 ALA 14 H -0.05 0.66 -0.10 -0.55 8.40 8.37 1z7pA19 ALA 14 HA 0.19 -0.07 0.42 -0.75 4.34 4.13 1z7pA19 ALA 14 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 1z7pA19 LYS 15 H -0.27 0.69 -0.12 -0.55 8.42 8.16 1z7pA19 LYS 15 HA -0.02 0.02 0.38 -0.75 4.32 3.94 1z7pA19 LYS 15 HB2 -0.24 0.10 0.15 -0.04 1.87 1.83 1z7pA19 LYS 15 HB3 -0.14 -0.01 -0.02 -0.04 1.79 1.58 1z7pA19 LYS 15 HG2 -0.86 -0.01 -0.01 -0.04 1.46 0.54 1z7pA19 LYS 15 HG3 -1.22 0.06 0.00 -0.04 1.46 0.27 1z7pA19 LYS 15 HD2 -0.38 -0.03 -0.09 -0.04 1.69 1.15 1z7pA19 LYS 15 HD3 -0.25 -0.00 -0.03 -0.04 1.68 1.36 1z7pA19 LYS 15 HE2 -0.56 0.02 -0.03 -0.04 2.99 2.37 1z7pA19 LYS 15 HE3 -1.01 -0.02 -0.06 -0.04 2.99 1.86 1z7pA19 GLU 16 H -0.05 0.55 -0.15 -0.55 8.60 8.41 1z7pA19 GLU 16 HA 0.00 0.04 0.40 -0.75 4.29 3.98 1z7pA19 GLU 16 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 1z7pA19 GLU 16 HB3 -0.00 0.07 0.19 -0.04 1.99 2.22 1z7pA19 GLU 16 HG2 0.00 -0.01 -0.18 -0.04 2.34 2.11 1z7pA19 GLU 16 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 1z7pA19 LEU 17 H 0.06 0.66 -0.08 -0.55 8.37 8.47 1z7pA19 LEU 17 HA 0.00 -0.00 0.30 -0.75 4.35 3.89 1z7pA19 LEU 17 HB2 0.28 0.11 0.17 -0.04 1.64 2.16 1z7pA19 LEU 17 HB3 -0.04 -0.08 -0.05 -0.04 1.64 1.42 1z7pA19 LEU 17 HG 0.06 0.10 0.05 -0.04 1.64 1.81 1z7pA19 LEU 17 HD13 0.17 -0.05 -0.10 -0.04 0.93 0.91 1z7pA19 LEU 17 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1z7pA19 ALA 18 H 0.16 0.70 -0.14 -0.55 8.40 8.58 1z7pA19 ALA 18 HA -0.12 -0.10 0.19 -0.75 4.34 3.56 1z7pA19 ALA 18 HB3 -0.29 0.00 -0.02 -0.04 1.41 1.07 1z7pA19 SER 19 H 0.04 0.36 -0.57 -0.55 8.46 7.74 1z7pA19 SER 19 HA 0.07 0.07 0.67 -0.75 4.49 4.54 1z7pA19 SER 19 HB2 0.03 0.05 0.07 -0.04 3.95 4.05 1z7pA19 SER 19 HB3 0.05 -0.08 0.06 -0.04 3.93 3.92 1z7pA19 SER 20 H 0.01 0.40 -0.04 -0.55 8.46 8.28 1z7pA19 SER 20 HA 0.01 0.01 0.23 -0.75 4.49 3.98 1z7pA19 SER 20 HB2 -0.01 -0.10 0.09 -0.04 3.95 3.89 1z7pA19 SER 20 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 1z7pA19 ALA 21 H 0.01 0.28 -0.46 -0.55 8.40 7.68 1z7pA19 ALA 21 HA 0.01 0.17 0.61 -0.75 4.34 4.38 1z7pA19 ALA 21 HB3 -0.01 -0.00 -0.09 -0.04 1.41 1.27 1z7pA19 PRO 22 HA 0.05 0.05 0.41 -0.51 4.44 4.44 1z7pA19 PRO 22 HB2 0.04 -0.06 0.09 -0.04 2.28 2.31 1z7pA19 PRO 22 HB3 0.03 0.15 0.16 -0.04 2.02 2.31 1z7pA19 PRO 22 HG2 0.04 0.15 0.08 -0.04 2.03 2.27 1z7pA19 PRO 22 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 1z7pA19 PRO 22 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 1z7pA19 PRO 22 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 1z7pA19 VAL 23 H 0.06 0.22 -0.24 -0.55 8.24 7.73 1z7pA19 VAL 23 HA 0.09 0.21 0.76 -0.75 4.13 4.44 1z7pA19 VAL 23 HB 0.14 0.03 0.15 -0.04 2.12 2.40 1z7pA19 VAL 23 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1z7pA19 VAL 23 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.83 1z7pA19 VAL 24 H 0.11 0.65 0.30 -0.55 8.24 8.74 1z7pA19 VAL 24 HA -0.03 0.18 0.81 -0.75 4.13 4.33 1z7pA19 VAL 24 HB -0.03 -0.05 -0.02 -0.04 2.12 1.98 1z7pA19 VAL 24 HG13 -0.55 -0.04 -0.36 -0.04 0.97 -0.02 1z7pA19 VAL 24 HG23 -0.03 0.06 -0.33 -0.04 0.95 0.62 1z7pA19 VAL 25 H -0.09 0.53 0.13 -0.55 8.24 8.26 1z7pA19 VAL 25 HA 0.06 0.21 0.94 -0.75 4.13 4.58 1z7pA19 VAL 25 HB 0.07 -0.01 0.16 -0.04 2.12 2.30 1z7pA19 VAL 25 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.76 1z7pA19 VAL 25 HG23 -0.04 0.03 -0.25 -0.04 0.95 0.64 1z7pA19 PHE 26 H 0.25 0.66 0.29 -0.55 8.34 8.99 1z7pA19 PHE 26 HA 0.05 0.09 0.89 -0.75 4.62 4.90 1z7pA19 PHE 26 HB2 0.10 0.07 0.26 -0.04 3.15 3.53 1z7pA19 PHE 26 HB3 0.07 -0.03 0.11 -0.04 3.06 3.18 1z7pA19 PHE 26 HD2 0.13 0.03 -0.03 -0.04 7.28 7.38 1z7pA19 PHE 26 HE2 -0.30 0.02 -0.08 -0.04 7.38 6.98 1z7pA19 PHE 26 HZ -0.10 0.14 -0.01 -0.04 7.32 7.31 1z7pA19 SER 27 H 0.10 0.70 0.45 -0.55 8.46 9.16 1z7pA19 SER 27 HA 0.06 0.02 0.76 -0.75 4.49 4.58 1z7pA19 SER 27 HB2 0.01 -0.09 0.16 -0.04 3.95 3.99 1z7pA19 SER 27 HB3 0.04 0.07 -0.29 -0.04 3.93 3.71 1z7pA19 LYS 28 H -0.04 0.25 0.23 -0.55 8.42 8.31 1z7pA19 LYS 28 HA 0.01 0.02 0.66 -0.75 4.32 4.25 1z7pA19 LYS 28 HB2 -0.23 -0.01 0.11 -0.04 1.87 1.70 1z7pA19 LYS 28 HB3 -0.11 -0.04 0.21 -0.04 1.79 1.81 1z7pA19 LYS 28 HG2 0.03 -0.16 0.15 -0.04 1.46 1.44 1z7pA19 LYS 28 HG3 -0.00 0.03 -0.37 -0.04 1.46 1.08 1z7pA19 LYS 28 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1z7pA19 LYS 28 HD3 0.06 0.03 0.03 -0.04 1.68 1.75 1z7pA19 LYS 28 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 1z7pA19 LYS 28 HE3 0.03 0.04 -0.06 -0.04 2.99 2.96 1z7pA19 THR 29 H 0.04 0.14 0.15 -0.55 8.28 8.06 1z7pA19 THR 29 HA 0.04 0.17 0.32 -0.75 4.39 4.16 1z7pA19 THR 29 HB 0.11 0.12 0.04 -0.04 4.32 4.54 1z7pA19 THR 29 HG23 0.06 0.01 0.01 -0.04 1.22 1.25 1z7pA19 TYR 30 H -0.27 -0.14 -0.13 -0.55 8.29 7.21 1z7pA19 TYR 30 HA 0.01 0.30 0.81 -0.75 4.56 4.93 1z7pA19 TYR 30 HB2 0.01 0.07 0.01 -0.04 3.06 3.11 1z7pA19 TYR 30 HB3 0.02 0.05 -0.17 -0.04 2.98 2.83 1z7pA19 TYR 30 HD2 0.02 -0.02 -0.13 -0.04 7.15 6.98 1z7pA19 TYR 30 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 1z7pA19 CYS 31 H -0.67 -0.09 0.01 -0.55 8.50 7.20 1z7pA19 CYS 31 HA -0.10 0.11 0.34 -0.75 4.58 4.18 1z7pA19 CYS 31 HB2 -0.14 -0.09 0.08 -0.04 2.97 2.78 1z7pA19 CYS 31 HB3 -0.06 0.06 0.07 -0.04 2.97 3.00 1z7pA19 GLY 32 H -0.02 0.19 0.22 -0.55 8.43 8.27 1z7pA19 GLY 32 HA2 -0.07 0.17 0.33 -0.51 4.01 3.94 1z7pA19 GLY 32 HA3 -0.17 0.11 0.38 -0.51 4.01 3.82 1z7pA19 TYR 33 H -0.03 0.11 -0.08 -0.55 8.29 7.73 1z7pA19 TYR 33 HA -0.02 0.10 0.41 -0.75 4.56 4.30 1z7pA19 TYR 33 HB2 -0.03 0.04 0.12 -0.04 3.06 3.15 1z7pA19 TYR 33 HB3 -0.02 -0.01 0.11 -0.04 2.98 3.01 1z7pA19 TYR 33 HD2 -0.01 -0.03 0.05 -0.04 7.15 7.12 1z7pA19 TYR 33 HE2 -0.00 0.04 0.01 -0.04 6.85 6.85 1z7pA19 CYS 34 H 0.04 0.11 -0.39 -0.55 8.50 7.71 1z7pA19 CYS 34 HA 0.02 0.04 0.50 -0.75 4.58 4.38 1z7pA19 CYS 34 HB2 -0.05 0.17 0.08 -0.04 2.97 3.13 1z7pA19 CYS 34 HB3 -0.01 0.10 0.06 -0.04 2.97 3.08 1z7pA19 ASN 35 H -0.02 0.50 -0.17 -0.55 8.53 8.30 1z7pA19 ASN 35 HA 0.00 0.04 0.39 -0.75 4.76 4.44 1z7pA19 ASN 35 HB2 -0.00 0.04 -0.00 -0.04 2.88 2.87 1z7pA19 ASN 35 HB3 -0.03 0.09 0.12 -0.04 2.79 2.93 1z7pA19 ASN 35 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.90 1z7pA19 ASN 35 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 1z7pA19 ARG 36 H -0.03 0.59 -0.10 -0.55 8.46 8.37 1z7pA19 ARG 36 HA -0.03 0.03 0.33 -0.75 4.34 3.92 1z7pA19 ARG 36 HB2 0.02 0.02 0.18 -0.04 1.90 2.08 1z7pA19 ARG 36 HB3 0.00 -0.02 0.01 -0.04 1.80 1.76 1z7pA19 ARG 36 HG2 -0.05 0.01 0.01 -0.04 1.67 1.60 1z7pA19 ARG 36 HG3 -0.09 0.12 0.03 -0.04 1.67 1.69 1z7pA19 ARG 36 HD2 -0.24 -0.11 -0.12 -0.04 3.22 2.71 1z7pA19 ARG 36 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 1z7pA19 VAL 37 H 0.00 0.53 -0.14 -0.55 8.24 8.08 1z7pA19 VAL 37 HA -0.07 -0.00 0.41 -0.75 4.13 3.72 1z7pA19 VAL 37 HB -0.02 0.11 0.15 -0.04 2.12 2.32 1z7pA19 VAL 37 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.65 1z7pA19 VAL 37 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 1z7pA19 LYS 38 H -0.04 0.55 -0.12 -0.55 8.42 8.25 1z7pA19 LYS 38 HA -0.23 0.01 0.30 -0.75 4.32 3.64 1z7pA19 LYS 38 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 1z7pA19 LYS 38 HB3 0.11 -0.01 0.00 -0.04 1.79 1.86 1z7pA19 LYS 38 HG2 0.16 -0.02 -0.05 -0.04 1.46 1.51 1z7pA19 LYS 38 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1z7pA19 LYS 38 HD2 0.03 -0.01 -0.24 -0.04 1.69 1.42 1z7pA19 LYS 38 HD3 0.07 0.00 -0.09 -0.04 1.68 1.62 1z7pA19 LYS 38 HE2 0.07 -0.01 -0.11 -0.04 2.99 2.90 1z7pA19 LYS 38 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.84 1z7pA19 GLN 39 H -0.03 0.71 -0.10 -0.55 8.47 8.51 1z7pA19 GLN 39 HA -0.00 0.03 0.40 -0.75 4.36 4.03 1z7pA19 GLN 39 HB2 -0.03 0.06 0.06 -0.04 2.15 2.20 1z7pA19 GLN 39 HB3 -0.02 -0.03 0.00 -0.04 2.02 1.94 1z7pA19 GLN 39 HG2 -0.01 0.15 -0.03 -0.04 2.40 2.47 1z7pA19 GLN 39 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.25 1z7pA19 GLN 39 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1z7pA19 GLN 39 HE22 0.02 0.00 -0.05 -0.04 7.69 7.62 1z7pA19 LEU 40 H -0.09 0.58 -0.16 -0.55 8.37 8.16 1z7pA19 LEU 40 HA -0.14 0.01 0.40 -0.75 4.35 3.86 1z7pA19 LEU 40 HB2 -0.09 0.08 0.11 -0.04 1.64 1.70 1z7pA19 LEU 40 HB3 -0.14 0.05 0.14 -0.04 1.64 1.66 1z7pA19 LEU 40 HG -0.30 -0.00 -0.13 -0.04 1.64 1.16 1z7pA19 LEU 40 HD13 -0.15 -0.01 -0.00 -0.04 0.93 0.73 1z7pA19 LEU 40 HD23 -0.06 0.01 -0.24 -0.04 0.89 0.56 1z7pA19 LEU 41 H -0.22 0.61 -0.10 -0.55 8.37 8.11 1z7pA19 LEU 41 HA -0.17 -0.02 0.28 -0.75 4.35 3.69 1z7pA19 LEU 41 HB2 -0.84 0.11 0.04 -0.04 1.64 0.91 1z7pA19 LEU 41 HB3 -0.54 0.02 -0.13 -0.04 1.64 0.94 1z7pA19 LEU 41 HG -0.27 0.01 -0.03 -0.04 1.64 1.30 1z7pA19 LEU 41 HD13 -0.50 -0.02 -0.19 -0.04 0.93 0.18 1z7pA19 LEU 41 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 1z7pA19 THR 42 H -0.07 0.51 -0.17 -0.55 8.28 8.00 1z7pA19 THR 42 HA 0.16 0.08 0.42 -0.75 4.39 4.31 1z7pA19 THR 42 HB 0.04 0.04 0.16 -0.04 4.32 4.51 1z7pA19 THR 42 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.17 1z7pA19 GLN 43 H -0.04 0.56 -0.19 -0.55 8.47 8.25 1z7pA19 GLN 43 HA -0.00 0.02 0.29 -0.75 4.36 3.91 1z7pA19 GLN 43 HB2 -0.08 0.11 0.18 -0.04 2.15 2.32 1z7pA19 GLN 43 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.91 1z7pA19 GLN 43 HG2 -0.00 -0.05 0.03 -0.04 2.40 2.33 1z7pA19 GLN 43 HG3 -0.02 0.05 0.06 -0.04 2.39 2.45 1z7pA19 GLN 43 HE21 -0.05 0.34 -0.47 -0.04 6.97 6.75 1z7pA19 GLN 43 HE22 -0.03 -0.10 -0.14 -0.04 7.69 7.38 1z7pA19 VAL 44 H -0.08 0.39 -0.15 -0.55 8.24 7.85 1z7pA19 VAL 44 HA 0.00 0.08 0.55 -0.75 4.13 4.00 1z7pA19 VAL 44 HB -0.00 -0.06 0.08 -0.04 2.12 2.09 1z7pA19 VAL 44 HG13 -0.15 0.00 -0.01 -0.04 0.97 0.78 1z7pA19 VAL 44 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1z7pA19 GLY 45 H 0.01 0.30 -0.66 -0.55 8.43 7.54 1z7pA19 GLY 45 HA2 0.04 0.06 0.29 -0.51 4.01 3.89 1z7pA19 GLY 45 HA3 0.02 0.02 0.42 -0.51 4.01 3.97 1z7pA19 ALA 46 H 0.05 0.43 -0.08 -0.55 8.40 8.25 1z7pA19 ALA 46 HA 0.05 0.06 0.29 -0.75 4.34 3.99 1z7pA19 ALA 46 HB3 0.04 -0.03 -0.13 -0.04 1.41 1.24 1z7pA19 SER 47 H 0.07 0.40 0.09 -0.55 8.46 8.46 1z7pA19 SER 47 HA 0.03 0.06 0.71 -0.75 4.49 4.54 1z7pA19 SER 47 HB2 0.03 -0.06 0.23 -0.04 3.95 4.11 1z7pA19 SER 47 HB3 0.00 -0.07 0.08 -0.04 3.93 3.91 1z7pA19 TYR 48 H -0.11 0.26 0.12 -0.55 8.29 8.00 1z7pA19 TYR 48 HA -0.02 0.17 0.71 -0.75 4.56 4.67 1z7pA19 TYR 48 HB2 -0.02 -0.02 -0.16 -0.04 3.06 2.82 1z7pA19 TYR 48 HB3 -0.01 0.02 -0.42 -0.04 2.98 2.53 1z7pA19 TYR 48 HD2 -0.02 0.16 -0.40 -0.04 7.15 6.85 1z7pA19 TYR 48 HE2 -0.02 -0.02 -0.18 -0.04 6.85 6.59 1z7pA19 LYS 49 H 0.09 0.64 0.24 -0.55 8.42 8.84 1z7pA19 LYS 49 HA -0.10 0.14 0.81 -0.75 4.32 4.41 1z7pA19 LYS 49 HB2 -0.05 0.05 -0.01 -0.04 1.87 1.82 1z7pA19 LYS 49 HB3 -0.05 0.07 0.10 -0.04 1.79 1.87 1z7pA19 LYS 49 HG2 -0.11 -0.06 -0.19 -0.04 1.46 1.05 1z7pA19 LYS 49 HG3 -0.07 -0.03 0.08 -0.04 1.46 1.40 1z7pA19 LYS 49 HD2 -0.05 0.05 -0.09 -0.04 1.69 1.56 1z7pA19 LYS 49 HD3 -0.07 0.09 -0.10 -0.04 1.68 1.56 1z7pA19 LYS 49 HE2 -0.08 -0.07 -0.06 -0.04 2.99 2.75 1z7pA19 LYS 49 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 1z7pA19 VAL 50 H -0.07 0.28 0.18 -0.55 8.24 8.09 1z7pA19 VAL 50 HA -0.03 0.18 0.89 -0.75 4.13 4.41 1z7pA19 VAL 50 HB -0.01 -0.01 -0.02 -0.04 2.12 2.04 1z7pA19 VAL 50 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 1z7pA19 VAL 50 HG23 0.14 0.04 -0.28 -0.04 0.95 0.81 1z7pA19 VAL 51 H -0.11 0.72 0.11 -0.55 8.24 8.41 1z7pA19 VAL 51 HA -0.04 0.15 0.72 -0.75 4.13 4.21 1z7pA19 VAL 51 HB -0.23 -0.06 0.17 -0.04 2.12 1.96 1z7pA19 VAL 51 HG13 0.14 -0.01 -0.05 -0.04 0.97 1.02 1z7pA19 VAL 51 HG23 -0.38 0.03 -0.26 -0.04 0.95 0.30 1z7pA19 GLU 52 H 0.01 0.28 -0.12 -0.55 8.60 8.22 1z7pA19 GLU 52 HA 0.04 0.15 0.52 -0.75 4.29 4.25 1z7pA19 GLU 52 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 1z7pA19 GLU 52 HB3 0.03 -0.12 -0.04 -0.04 1.99 1.82 1z7pA19 GLU 52 HG2 0.02 0.02 -0.24 -0.04 2.34 2.10 1z7pA19 GLU 52 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 1z7pA19 LEU 53 H 0.07 0.79 0.33 -0.55 8.37 9.02 1z7pA19 LEU 53 HA 0.08 0.01 0.27 -0.75 4.35 3.95 1z7pA19 LEU 53 HB2 0.08 0.04 0.18 -0.04 1.64 1.90 1z7pA19 LEU 53 HB3 0.08 -0.02 0.04 -0.04 1.64 1.70 1z7pA19 LEU 53 HG 0.18 0.15 0.18 -0.04 1.64 2.11 1z7pA19 LEU 53 HD13 0.14 0.01 -0.01 -0.04 0.93 1.03 1z7pA19 LEU 53 HD23 0.18 0.00 0.00 -0.04 0.89 1.03 1z7pA19 ASP 54 H 0.06 0.06 -0.14 -0.55 8.40 7.84 1z7pA19 ASP 54 HA 0.07 0.08 0.36 -0.75 4.63 4.38 1z7pA19 ASP 54 HB2 0.10 -0.05 0.15 -0.04 2.71 2.87 1z7pA19 ASP 54 HB3 0.10 -0.09 0.09 -0.04 2.70 2.76 1z7pA19 GLU 55 H 0.05 0.37 -0.28 -0.55 8.60 8.19 1z7pA19 GLU 55 HA 0.04 0.16 0.70 -0.75 4.29 4.44 1z7pA19 GLU 55 HB2 0.04 0.07 0.08 -0.04 2.09 2.23 1z7pA19 GLU 55 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1z7pA19 GLU 55 HG2 0.06 -0.16 -0.13 -0.04 2.34 2.07 1z7pA19 GLU 55 HG3 0.04 0.01 -0.00 -0.04 2.34 2.35 1z7pA19 LEU 56 H 0.05 0.21 -0.18 -0.55 8.37 7.90 1z7pA19 LEU 56 HA 0.03 0.09 0.50 -0.75 4.35 4.22 1z7pA19 LEU 56 HB2 0.05 0.03 -0.03 -0.04 1.64 1.65 1z7pA19 LEU 56 HB3 0.05 0.02 0.15 -0.04 1.64 1.83 1z7pA19 LEU 56 HG 0.04 -0.30 -0.15 -0.04 1.64 1.19 1z7pA19 LEU 56 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 1z7pA19 LEU 56 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 1z7pA19 SER 57 H 0.02 0.20 0.18 -0.55 8.46 8.31 1z7pA19 SER 57 HA 0.02 0.14 0.25 -0.75 4.49 4.14 1z7pA19 SER 57 HB2 0.01 -0.02 0.05 -0.04 3.95 3.96 1z7pA19 SER 57 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 1z7pA19 ASP 58 H 0.03 0.05 -0.45 -0.55 8.40 7.48 1z7pA19 ASP 58 HA 0.02 0.21 0.74 -0.75 4.63 4.84 1z7pA19 ASP 58 HB2 0.01 0.09 -0.16 -0.04 2.71 2.61 1z7pA19 ASP 58 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 1z7pA19 GLY 59 H 0.04 0.62 -0.14 -0.55 8.43 8.40 1z7pA19 GLY 59 HA2 0.06 -0.04 0.32 -0.51 4.01 3.84 1z7pA19 GLY 59 HA3 0.05 0.40 0.39 -0.51 4.01 4.34 1z7pA19 SER 60 H 0.03 0.21 -0.14 -0.55 8.46 8.02 1z7pA19 SER 60 HA 0.04 0.07 0.34 -0.75 4.49 4.18 1z7pA19 SER 60 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 1z7pA19 SER 60 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 1z7pA19 GLN 61 H 0.02 0.25 -0.17 -0.55 8.47 8.02 1z7pA19 GLN 61 HA 0.01 0.07 0.50 -0.75 4.36 4.19 1z7pA19 GLN 61 HB2 0.01 0.10 0.09 -0.04 2.15 2.30 1z7pA19 GLN 61 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 1z7pA19 GLN 61 HG2 0.00 0.00 -0.03 -0.04 2.40 2.33 1z7pA19 GLN 61 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1z7pA19 GLN 61 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1z7pA19 GLN 61 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1z7pA19 LEU 62 H 0.03 0.50 -0.12 -0.55 8.37 8.24 1z7pA19 LEU 62 HA 0.02 0.07 0.45 -0.75 4.35 4.14 1z7pA19 LEU 62 HB2 0.05 0.03 -0.04 -0.04 1.64 1.64 1z7pA19 LEU 62 HB3 0.08 0.05 0.08 -0.04 1.64 1.81 1z7pA19 LEU 62 HG 0.12 -0.04 -0.06 -0.04 1.64 1.62 1z7pA19 LEU 62 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 1z7pA19 LEU 62 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 1z7pA19 GLN 63 H 0.05 0.70 -0.04 -0.55 8.47 8.63 1z7pA19 GLN 63 HA 0.03 0.03 0.41 -0.75 4.36 4.07 1z7pA19 GLN 63 HB2 0.06 -0.01 0.10 -0.04 2.15 2.25 1z7pA19 GLN 63 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 1z7pA19 GLN 63 HG2 0.03 -0.01 -0.03 -0.04 2.40 2.36 1z7pA19 GLN 63 HG3 0.05 0.01 0.05 -0.04 2.39 2.46 1z7pA19 GLN 63 HE21 0.03 0.58 0.11 -0.04 6.97 7.64 1z7pA19 GLN 63 HE22 0.03 -0.14 0.01 -0.04 7.69 7.55 1z7pA19 SER 64 H 0.03 0.46 -0.22 -0.55 8.46 8.18 1z7pA19 SER 64 HA 0.04 -0.01 0.45 -0.75 4.49 4.23 1z7pA19 SER 64 HB2 0.01 0.09 0.19 -0.04 3.95 4.21 1z7pA19 SER 64 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 1z7pA19 ALA 65 H 0.03 0.55 -0.21 -0.55 8.40 8.23 1z7pA19 ALA 65 HA 0.09 0.02 0.47 -0.75 4.34 4.16 1z7pA19 ALA 65 HB3 0.01 0.03 0.02 -0.04 1.41 1.44 1z7pA19 LEU 66 H 0.06 0.54 -0.09 -0.55 8.37 8.34 1z7pA19 LEU 66 HA 0.23 0.02 0.43 -0.75 4.35 4.28 1z7pA19 LEU 66 HB2 -0.02 0.09 0.21 -0.04 1.64 1.88 1z7pA19 LEU 66 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.50 1z7pA19 LEU 66 HG -0.38 -0.04 -0.00 -0.04 1.64 1.18 1z7pA19 LEU 66 HD13 -0.31 0.00 -0.03 -0.04 0.93 0.55 1z7pA19 LEU 66 HD23 -0.46 0.01 -0.04 -0.04 0.89 0.35 1z7pA19 ALA 67 H 0.07 0.67 -0.13 -0.55 8.40 8.46 1z7pA19 ALA 67 HA 0.02 -0.22 0.43 -0.75 4.34 3.82 1z7pA19 ALA 67 HB3 0.04 0.04 0.07 -0.04 1.41 1.53 1z7pA19 HIS 68 H 0.20 0.62 -0.05 -0.55 8.41 8.63 1z7pA19 HIS 68 HA 0.05 -0.00 0.38 -0.75 4.63 4.31 1z7pA19 HIS 68 HB2 0.04 -0.07 0.10 -0.04 3.26 3.29 1z7pA19 HIS 68 HB3 0.07 0.11 0.22 -0.04 3.20 3.55 1z7pA19 HIS 68 HD2 0.07 0.07 -0.05 -0.04 6.97 7.02 1z7pA19 HIS 68 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 1z7pA19 TRP 69 H 0.33 0.53 -0.23 -0.55 7.97 8.04 1z7pA19 TRP 69 HA -0.24 0.05 0.34 -0.75 4.62 4.01 1z7pA19 TRP 69 HB2 0.10 -0.00 0.07 -0.04 3.23 3.35 1z7pA19 TRP 69 HB3 0.02 -0.01 0.16 -0.04 3.23 3.36 1z7pA19 TRP 69 HD1 -0.03 0.01 0.03 -0.04 7.22 7.20 1z7pA19 TRP 69 HE1 0.06 0.00 -0.03 -0.04 10.20 10.19 1z7pA19 TRP 69 HE3 -0.04 -0.03 -0.12 -0.04 7.59 7.36 1z7pA19 TRP 69 HZ2 0.16 0.05 -0.05 -0.04 7.44 7.56 1z7pA19 TRP 69 HZ3 -0.29 -0.02 -0.29 -0.04 7.13 6.49 1z7pA19 TRP 69 HH2 -0.14 0.06 -0.13 -0.04 7.19 6.95 1z7pA19 THR 70 H 0.02 0.63 0.08 -0.55 8.28 8.47 1z7pA19 THR 70 HA -0.35 0.14 0.43 -0.75 4.39 3.85 1z7pA19 THR 70 HB -0.32 -0.01 0.03 -0.04 4.32 3.98 1z7pA19 THR 70 HG23 -0.49 0.01 -0.02 -0.04 1.22 0.67 1z7pA19 GLY 71 H -0.04 0.41 -0.16 -0.55 8.43 8.10 1z7pA19 GLY 71 HA2 -0.03 0.10 0.33 -0.51 4.01 3.89 1z7pA19 GLY 71 HA3 -0.06 0.09 0.57 -0.51 4.01 4.11 1z7pA19 ARG 72 H -0.08 0.10 -0.50 -0.55 8.46 7.42 1z7pA19 ARG 72 HA -0.05 0.10 0.66 -0.75 4.34 4.30 1z7pA19 ARG 72 HB2 -0.09 0.12 -0.26 -0.04 1.90 1.64 1z7pA19 ARG 72 HB3 -0.11 0.03 0.02 -0.04 1.80 1.69 1z7pA19 ARG 72 HG2 -0.06 -0.08 0.05 -0.04 1.67 1.53 1z7pA19 ARG 72 HG3 -0.07 0.02 0.03 -0.04 1.67 1.61 1z7pA19 ARG 72 HD2 -0.09 0.00 -0.02 -0.04 3.22 3.07 1z7pA19 ARG 72 HD3 -0.10 0.05 -0.04 -0.04 3.22 3.10 1z7pA19 GLY 73 H -0.02 0.19 -0.10 -0.55 8.43 7.96 1z7pA19 GLY 73 HA2 -0.02 0.12 0.23 -0.51 4.01 3.83 1z7pA19 GLY 73 HA3 0.01 -0.01 0.16 -0.51 4.01 3.65 1z7pA19 THR 74 H -0.02 0.06 -0.74 -0.55 8.28 7.02 1z7pA19 THR 74 HA -0.00 -0.01 0.55 -0.75 4.39 4.17 1z7pA19 THR 74 HB -0.04 0.06 -0.06 -0.04 4.32 4.23 1z7pA19 THR 74 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 1z7pA19 VAL 75 H 0.00 0.04 0.11 -0.55 8.24 7.85 1z7pA19 VAL 75 HA 0.04 0.20 0.57 -0.75 4.13 4.18 1z7pA19 VAL 75 HB 0.02 -0.12 0.07 -0.04 2.12 2.04 1z7pA19 VAL 75 HG13 0.06 0.05 -0.17 -0.04 0.97 0.87 1z7pA19 VAL 75 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 1z7pA19 PRO 76 HA 0.05 0.18 0.57 -0.51 4.44 4.74 1z7pA19 PRO 76 HB2 0.03 0.10 -0.06 -0.04 2.28 2.31 1z7pA19 PRO 76 HB3 0.03 -0.05 0.11 -0.04 2.02 2.07 1z7pA19 PRO 76 HG2 0.01 -0.20 0.05 -0.04 2.03 1.85 1z7pA19 PRO 76 HG3 0.05 0.18 -0.19 -0.04 2.03 2.02 1z7pA19 PRO 76 HD2 -0.00 0.07 0.37 -0.04 3.68 4.08 1z7pA19 PRO 76 HD3 0.07 -0.09 -0.04 -0.04 3.65 3.56 1z7pA19 ASN 77 H 0.13 0.68 0.37 -0.55 8.53 9.17 1z7pA19 ASN 77 HA 0.01 0.21 0.94 -0.75 4.76 5.18 1z7pA19 ASN 77 HB2 0.03 0.27 0.01 -0.04 2.88 3.16 1z7pA19 ASN 77 HB3 0.17 -0.14 0.15 -0.04 2.79 2.93 1z7pA19 ASN 77 HD21 -0.06 0.46 0.01 -0.04 7.03 7.40 1z7pA19 ASN 77 HD22 -0.16 -0.10 -0.08 -0.04 7.74 7.35 1z7pA19 VAL 78 H -0.01 0.65 0.35 -0.55 8.24 8.68 1z7pA19 VAL 78 HA 0.20 0.32 1.12 -0.75 4.13 5.02 1z7pA19 VAL 78 HB -0.02 -0.10 -0.10 -0.04 2.12 1.86 1z7pA19 VAL 78 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1z7pA19 VAL 78 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.62 1z7pA19 PHE 79 H 0.30 0.68 0.43 -0.55 8.34 9.19 1z7pA19 PHE 79 HA -0.01 0.19 0.94 -0.75 4.62 4.99 1z7pA19 PHE 79 HB2 0.11 -0.03 0.06 -0.04 3.15 3.25 1z7pA19 PHE 79 HB3 0.06 0.07 -0.18 -0.04 3.06 2.97 1z7pA19 PHE 79 HD2 0.14 -0.01 -0.48 -0.04 7.28 6.89 1z7pA19 PHE 79 HE2 -0.38 0.00 -0.14 -0.04 7.38 6.83 1z7pA19 PHE 79 HZ -1.56 -0.01 -0.10 -0.04 7.32 5.61 1z7pA19 ILE 80 H 0.09 0.77 0.30 -0.55 8.25 8.87 1z7pA19 ILE 80 HA 0.09 0.26 0.91 -0.75 4.18 4.68 1z7pA19 ILE 80 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 1z7pA19 ILE 80 HG12 0.03 0.07 0.03 -0.04 1.49 1.57 1z7pA19 ILE 80 HG13 0.02 -0.14 -0.54 -0.04 1.21 0.51 1z7pA19 ILE 80 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 1z7pA19 ILE 80 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1z7pA19 GLY 81 H 0.07 0.79 0.38 -0.55 8.43 9.12 1z7pA19 GLY 81 HA2 0.06 0.09 0.43 -0.51 4.01 4.08 1z7pA19 GLY 81 HA3 0.05 0.03 0.42 -0.51 4.01 4.00 1z7pA19 GLY 82 H 0.13 0.10 -0.33 -0.55 8.43 7.78 1z7pA19 GLY 82 HA2 0.18 0.25 0.20 -0.51 4.01 4.13 1z7pA19 GLY 82 HA3 0.13 0.05 0.41 -0.51 4.01 4.09 1z7pA19 LYS 83 H 0.17 0.41 -0.32 -0.55 8.42 8.12 1z7pA19 LYS 83 HA 0.14 0.10 0.82 -0.75 4.32 4.62 1z7pA19 LYS 83 HB2 0.06 0.07 -0.12 -0.04 1.87 1.83 1z7pA19 LYS 83 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 1z7pA19 LYS 83 HG2 -0.08 0.18 -0.06 -0.04 1.46 1.47 1z7pA19 LYS 83 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.45 1z7pA19 LYS 83 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 1z7pA19 LYS 83 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1z7pA19 LYS 83 HE2 -0.05 0.05 0.02 -0.04 2.99 2.97 1z7pA19 LYS 83 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.93 1z7pA19 GLN 84 H -0.28 0.15 0.12 -0.55 8.47 7.92 1z7pA19 GLN 84 HA -1.49 0.04 0.58 -0.75 4.36 2.74 1z7pA19 GLN 84 HB2 -0.95 0.01 0.11 -0.04 2.15 1.28 1z7pA19 GLN 84 HB3 -0.53 0.04 0.06 -0.04 2.02 1.55 1z7pA19 GLN 84 HG2 -1.66 -0.03 -0.00 -0.04 2.40 0.67 1z7pA19 GLN 84 HG3 -0.75 0.00 -0.01 -0.04 2.39 1.60 1z7pA19 GLN 84 HE21 -0.42 -0.06 0.06 -0.04 6.97 6.51 1z7pA19 GLN 84 HE22 -0.25 0.10 0.26 -0.04 7.69 7.76 1z7pA19 ILE 85 H -0.39 0.53 0.46 -0.55 8.25 8.31 1z7pA19 ILE 85 HA -0.15 0.19 0.84 -0.75 4.18 4.32 1z7pA19 ILE 85 HB -0.10 -0.05 -0.01 -0.04 1.89 1.70 1z7pA19 ILE 85 HG12 -0.08 0.02 -0.02 -0.04 1.49 1.38 1z7pA19 ILE 85 HG13 -0.03 -0.06 -0.12 -0.04 1.21 0.96 1z7pA19 ILE 85 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1z7pA19 ILE 85 HD13 -0.05 0.06 -0.14 -0.04 0.88 0.71 1z7pA19 GLY 86 H -0.19 0.34 0.24 -0.55 8.43 8.28 1z7pA19 GLY 86 HA2 -0.15 0.12 0.39 -0.51 4.01 3.86 1z7pA19 GLY 86 HA3 -0.10 -0.00 0.53 -0.51 4.01 3.92 1z7pA19 GLY 87 H -0.07 0.09 0.14 -0.55 8.43 8.05 1z7pA19 GLY 87 HA2 -0.03 0.11 0.48 -0.51 4.01 4.06 1z7pA19 GLY 87 HA3 -0.05 0.22 0.39 -0.51 4.01 4.06 1z7pA19 CYS 88 H -0.04 0.34 0.10 -0.55 8.50 8.35 1z7pA19 CYS 88 HA 0.01 0.09 0.30 -0.75 4.58 4.23 1z7pA19 CYS 88 HB2 0.16 0.05 0.03 -0.04 2.97 3.17 1z7pA19 CYS 88 HB3 0.09 0.10 0.13 -0.04 2.97 3.25 1z7pA19 ASP 89 H -0.07 0.14 -0.05 -0.55 8.40 7.88 1z7pA19 ASP 89 HA 0.01 0.09 0.33 -0.75 4.63 4.31 1z7pA19 ASP 89 HB2 -0.07 0.02 0.09 -0.04 2.71 2.72 1z7pA19 ASP 89 HB3 -0.06 -0.01 0.07 -0.04 2.70 2.66 1z7pA19 THR 90 H -0.04 0.03 -0.32 -0.55 8.28 7.40 1z7pA19 THR 90 HA -0.03 0.09 0.37 -0.75 4.39 4.07 1z7pA19 THR 90 HB -0.05 0.08 0.03 -0.04 4.32 4.34 1z7pA19 THR 90 HG23 -0.05 0.09 -0.04 -0.04 1.22 1.17 1z7pA19 VAL 91 H -0.02 0.52 -0.08 -0.55 8.24 8.11 1z7pA19 VAL 91 HA -0.01 0.05 0.33 -0.75 4.13 3.75 1z7pA19 VAL 91 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 1z7pA19 VAL 91 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 1z7pA19 VAL 91 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1z7pA19 VAL 92 H 0.01 0.55 -0.09 -0.55 8.24 8.16 1z7pA19 VAL 92 HA 0.07 0.06 0.44 -0.75 4.13 3.95 1z7pA19 VAL 92 HB 0.05 0.00 0.05 -0.04 2.12 2.19 1z7pA19 VAL 92 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 1z7pA19 VAL 92 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 1z7pA19 GLU 93 H 0.01 0.51 -0.19 -0.55 8.60 8.38 1z7pA19 GLU 93 HA 0.01 0.03 0.51 -0.75 4.29 4.08 1z7pA19 GLU 93 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 1z7pA19 GLU 93 HB3 -0.01 0.09 0.21 -0.04 1.99 2.25 1z7pA19 GLU 93 HG2 -0.01 0.00 -0.19 -0.04 2.34 2.10 1z7pA19 GLU 93 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 1z7pA19 LYS 94 H 0.01 0.69 0.00 -0.55 8.42 8.57 1z7pA19 LYS 94 HA -0.00 0.05 0.32 -0.75 4.32 3.94 1z7pA19 LYS 94 HB2 0.01 0.09 0.10 -0.04 1.87 2.03 1z7pA19 LYS 94 HB3 0.01 -0.13 -0.08 -0.04 1.79 1.55 1z7pA19 LYS 94 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1z7pA19 LYS 94 HG3 -0.01 0.10 0.06 -0.04 1.46 1.57 1z7pA19 LYS 94 HD2 -0.03 0.03 -0.07 -0.04 1.69 1.57 1z7pA19 LYS 94 HD3 -0.02 -0.05 -0.17 -0.04 1.68 1.41 1z7pA19 LYS 94 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.85 1z7pA19 LYS 94 HE3 -0.01 -0.06 -0.20 -0.04 2.99 2.68 1z7pA19 HIS 95 H 0.10 0.59 -0.28 -0.55 8.41 8.28 1z7pA19 HIS 95 HA -0.01 -0.12 0.60 -0.75 4.63 4.34 1z7pA19 HIS 95 HB2 -0.02 0.02 0.10 -0.04 3.26 3.33 1z7pA19 HIS 95 HB3 -0.01 0.10 0.18 -0.04 3.20 3.42 1z7pA19 HIS 95 HD2 -0.01 -0.00 -0.04 -0.04 6.97 6.87 1z7pA19 HIS 95 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 1z7pA19 GLN 96 H 0.02 0.55 -0.07 -0.55 8.47 8.42 1z7pA19 GLN 96 HA -0.17 0.02 0.35 -0.75 4.36 3.80 1z7pA19 GLN 96 HB2 -0.01 0.10 0.25 -0.04 2.15 2.44 1z7pA19 GLN 96 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.97 1z7pA19 GLN 96 HG2 -0.02 -0.04 0.07 -0.04 2.40 2.36 1z7pA19 GLN 96 HG3 0.03 0.06 0.12 -0.04 2.39 2.56 1z7pA19 GLN 96 HE21 0.03 0.34 -0.36 -0.04 6.97 6.94 1z7pA19 GLN 96 HE22 0.02 -0.10 -0.12 -0.04 7.69 7.46 1z7pA19 ARG 97 H -0.03 0.47 -0.18 -0.55 8.46 8.16 1z7pA19 ARG 97 HA -0.04 0.16 0.72 -0.75 4.34 4.42 1z7pA19 ARG 97 HB2 -0.02 -0.01 0.14 -0.04 1.90 1.97 1z7pA19 ARG 97 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1z7pA19 ARG 97 HG2 -0.01 0.12 -0.04 -0.04 1.67 1.69 1z7pA19 ARG 97 HG3 -0.02 -0.03 -0.10 -0.04 1.67 1.48 1z7pA19 ARG 97 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1z7pA19 ARG 97 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.11 1z7pA19 ASN 98 H -0.09 0.44 -0.53 -0.55 8.53 7.81 1z7pA19 ASN 98 HA -0.05 -0.02 0.40 -0.75 4.76 4.34 1z7pA19 ASN 98 HB2 -0.07 0.06 0.02 -0.04 2.88 2.84 1z7pA19 ASN 98 HB3 -0.03 0.08 0.02 -0.04 2.79 2.82 1z7pA19 ASN 98 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 1z7pA19 ASN 98 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.70 1z7pA19 GLU 99 H -0.01 0.59 0.06 -0.55 8.60 8.70 1z7pA19 GLU 99 HA -0.00 0.17 0.78 -0.75 4.29 4.48 1z7pA19 GLU 99 HB2 -0.01 0.13 -0.11 -0.04 2.09 2.06 1z7pA19 GLU 99 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.97 1z7pA19 GLU 99 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 1z7pA19 GLU 99 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 1z7pA19 LEU 100 H 0.03 0.41 -0.06 -0.55 8.37 8.21 1z7pA19 LEU 100 HA 0.02 0.09 0.39 -0.75 4.35 4.09 1z7pA19 LEU 100 HB2 0.05 -0.05 -0.21 -0.04 1.64 1.39 1z7pA19 LEU 100 HB3 0.12 0.02 -0.06 -0.04 1.64 1.67 1z7pA19 LEU 100 HG 0.01 -0.00 -0.20 -0.04 1.64 1.41 1z7pA19 LEU 100 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1z7pA19 LEU 100 HD23 -0.03 0.04 -0.08 -0.04 0.89 0.78 1z7pA19 LEU 101 H 0.06 0.11 -0.20 -0.55 8.37 7.79 1z7pA19 LEU 101 HA 0.04 0.05 0.33 -0.75 4.35 4.01 1z7pA19 LEU 101 HB2 0.07 -0.00 0.07 -0.04 1.64 1.73 1z7pA19 LEU 101 HB3 0.03 0.10 -0.02 -0.04 1.64 1.71 1z7pA19 LEU 101 HG 0.05 0.06 -0.00 -0.04 1.64 1.70 1z7pA19 LEU 101 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1z7pA19 LEU 101 HD23 0.07 0.02 -0.01 -0.04 0.89 0.94 1z7pA19 PRO 102 HA 0.01 0.02 0.42 -0.51 4.44 4.38 1z7pA19 PRO 102 HB2 0.01 0.12 0.04 -0.04 2.28 2.41 1z7pA19 PRO 102 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 1z7pA19 PRO 102 HG2 0.00 0.19 0.13 -0.04 2.03 2.30 1z7pA19 PRO 102 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 1z7pA19 PRO 102 HD2 0.01 -0.07 -0.54 -0.04 3.68 3.05 1z7pA19 PRO 102 HD3 0.01 0.11 -0.08 -0.04 3.65 3.65 1z7pA19 LEU 103 H 0.01 0.42 -0.36 -0.55 8.37 7.90 1z7pA19 LEU 103 HA 0.01 0.05 0.41 -0.75 4.35 4.06 1z7pA19 LEU 103 HB2 0.00 0.15 0.17 -0.04 1.64 1.93 1z7pA19 LEU 103 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 1z7pA19 LEU 103 HG -0.01 -0.03 -0.02 -0.04 1.64 1.53 1z7pA19 LEU 103 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1z7pA19 LEU 103 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1z7pA19 LEU 104 H 0.02 0.66 -0.04 -0.55 8.37 8.46 1z7pA19 LEU 104 HA 0.02 0.06 0.48 -0.75 4.35 4.15 1z7pA19 LEU 104 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 1z7pA19 LEU 104 HB3 0.02 -0.12 -0.01 -0.04 1.64 1.49 1z7pA19 LEU 104 HG 0.01 0.08 -0.00 -0.04 1.64 1.69 1z7pA19 LEU 104 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 1z7pA19 LEU 104 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1z7pA19 GLN 105 H 0.02 0.73 -0.07 -0.55 8.47 8.60 1z7pA19 GLN 105 HA 0.02 -0.08 0.47 -0.75 4.36 4.01 1z7pA19 GLN 105 HB2 0.01 0.13 0.17 -0.04 2.15 2.43 1z7pA19 GLN 105 HB3 0.01 -0.03 0.01 -0.04 2.02 1.98 1z7pA19 GLN 105 HG2 0.02 0.04 0.00 -0.04 2.40 2.43 1z7pA19 GLN 105 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 1z7pA19 GLN 105 HE21 0.01 0.05 -0.10 -0.04 6.97 6.89 1z7pA19 GLN 105 HE22 0.01 -0.02 -0.13 -0.04 7.69 7.51 1z7pA19 ASP 106 H 0.02 0.59 -0.16 -0.55 8.40 8.29 1z7pA19 ASP 106 HA 0.01 -0.03 0.58 -0.75 4.63 4.44 1z7pA19 ASP 106 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 1z7pA19 ASP 106 HB3 0.01 0.12 0.24 -0.04 2.70 3.04 1z7pA19 ALA 107 H 0.02 0.46 -0.11 -0.55 8.40 8.22 1z7pA19 ALA 107 HA 0.03 0.10 0.63 -0.75 4.34 4.35 1z7pA19 ALA 107 HB3 0.03 -0.01 0.25 -0.04 1.41 1.64 1z7pA19 ALA 108 H 0.02 0.20 -0.85 -0.55 8.40 7.23 1z7pA19 ALA 108 HA 0.02 -0.02 0.31 -0.75 4.34 3.90 1z7pA19 ALA 108 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1z7pA19 ALA 109 H 0.03 0.51 -0.22 -0.55 8.40 8.17 1z7pA19 ALA 109 HA 0.03 0.13 0.47 -0.75 4.34 4.22 1z7pA19 ALA 109 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 1z7pA19 THR 110 H 0.02 0.06 -0.22 -0.55 8.28 7.60 1z7pA19 THR 110 HA 0.03 0.36 0.48 -0.75 4.39 4.50 1z7pA19 THR 110 HB 0.02 0.04 -0.07 -0.04 4.32 4.27 1z7pA19 THR 110 HG23 0.02 0.03 -0.21 -0.04 1.22 1.02 1z7pA19 ALA 111 H 0.02 -0.02 -0.33 -0.55 8.40 7.53 1z7pA19 ALA 111 HA 0.01 0.14 0.21 -0.75 4.34 3.94 1z7pA19 ALA 111 HB3 0.01 0.07 -0.07 -0.04 1.41 1.38 1z7pA19 LYS 112 H 0.02 -0.04 -0.39 -0.55 8.42 7.46 1z7pA19 LYS 112 HA 0.01 0.15 0.54 -0.75 4.32 4.27 1z7pA19 LYS 112 HB2 0.01 -0.07 -0.04 -0.04 1.87 1.74 1z7pA19 LYS 112 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1z7pA19 LYS 112 HG2 0.02 0.09 -0.02 -0.04 1.46 1.50 1z7pA19 LYS 112 HG3 0.02 -0.02 -0.11 -0.04 1.46 1.30 1z7pA19 LYS 112 HD2 0.02 0.09 -0.01 -0.04 1.69 1.75 1z7pA19 LYS 112 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.54 1z7pA19 LYS 112 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 1z7pA19 LYS 112 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 1z7pA19 ASN 113 H 0.01 0.12 -0.46 -0.55 8.53 7.65 1z7pA19 ASN 113 HA 0.01 0.16 0.56 -0.75 4.76 4.73 1z7pA19 ASN 113 HB2 0.01 -0.03 -0.08 -0.04 2.88 2.73 1z7pA19 ASN 113 HB3 0.01 0.16 0.04 -0.04 2.79 2.96 1z7pA19 ASN 113 HD21 0.01 0.55 -0.04 -0.04 7.03 7.50 1z7pA19 ASN 113 HD22 0.01 -0.06 -0.04 -0.04 7.74 7.61 1z7pA19 PRO 114 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1z7pA19 PRO 114 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 1z7pA19 PRO 114 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1z7pA19 PRO 114 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1z7pA19 PRO 114 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 1z7pA19 PRO 114 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1z7pA19 PRO 114 HD3 0.01 0.19 0.05 -0.04 3.65 3.86 1z7pA19 ALA 115 H 0.01 0.12 -0.52 -0.55 8.40 7.46 1z7pA19 ALA 115 HA 0.01 0.15 0.70 -0.75 4.34 4.44 1z7pA19 ALA 115 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 1z7pA19 GLN 116 H 0.01 0.07 0.13 -0.55 8.47 8.13 1z7pA19 GLN 116 HA 0.01 0.19 0.36 -0.75 4.36 4.16 1z7pA19 GLN 116 HB2 0.01 0.02 0.31 -0.04 2.15 2.45 1z7pA19 GLN 116 HB3 0.01 0.00 0.16 -0.04 2.02 2.16 1z7pA19 GLN 116 HG2 0.01 -0.09 0.07 -0.04 2.40 2.35 1z7pA19 GLN 116 HG3 0.01 0.01 -0.17 -0.04 2.39 2.20 1z7pA19 GLN 116 HE21 0.01 0.58 -0.10 -0.04 6.97 7.42 1z7pA19 GLN 116 HE22 0.01 -0.11 0.05 -0.04 7.69 7.60 1z7pA19 LEU 117 H 0.01 0.25 -0.36 -0.55 8.37 7.73 1z7pA19 LEU 117 HA 0.01 0.08 0.21 -0.75 4.35 3.89 1z7pA19 LEU 117 HB2 0.01 -0.07 -0.07 -0.04 1.64 1.47 1z7pA19 LEU 117 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1z7pA19 LEU 117 HG 0.01 0.02 0.07 -0.04 1.64 1.69 1z7pA19 LEU 117 HD13 0.01 0.00 0.02 -0.04 0.93 0.91 1z7pA19 LEU 117 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88