============================================================================= 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. TYR 7 0.840 9.051 -5.137 -5.795 -99.200 -91.000 TRP 9 1.040 9.849 0.617 -2.123 -99.200 -91.000 TRP6 9 1.020 9.332 -1.642 -1.510 -99.200 -91.000 PHE 19 1.000 0.543 0.822 1.862 -99.200 -91.000 TRP 34 1.040 -4.677 -0.631 8.439 -99.200 -91.000 TRP6 34 1.020 -3.266 -0.626 6.500 -99.200 -91.000 TYR 47 0.840 1.699 -3.469 5.204 -99.200 -91.000 PHE 60 1.000 -7.162 0.847 2.473 -99.200 -91.000 TYR 63 0.840 -6.170 0.911 -3.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uzcA12 GLN 3 HA 0.01 -0.04 0.18 -0.75 4.36 3.76 1uzcA12 GLN 3 HB2 0.01 -0.02 -0.09 -0.04 2.15 2.01 1uzcA12 GLN 3 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.93 1uzcA12 GLN 3 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1uzcA12 GLN 3 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 1uzcA12 GLN 3 HE21 0.01 0.07 0.05 -0.04 6.97 7.07 1uzcA12 GLN 3 HE22 0.02 -0.03 0.06 -0.04 7.69 7.70 1uzcA12 PRO 4 HA 0.01 0.10 0.46 -0.51 4.44 4.50 1uzcA12 PRO 4 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 1uzcA12 PRO 4 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1uzcA12 PRO 4 HG2 0.03 -0.04 0.14 -0.04 2.03 2.12 1uzcA12 PRO 4 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1uzcA12 PRO 4 HD2 0.03 0.14 0.19 -0.04 3.68 4.00 1uzcA12 PRO 4 HD3 0.02 0.14 0.15 -0.04 3.65 3.91 1uzcA12 ALA 5 H 0.03 0.15 0.00 -0.55 8.40 8.04 1uzcA12 ALA 5 HA 0.00 0.16 0.86 -0.75 4.34 4.61 1uzcA12 ALA 5 HB3 0.03 -0.01 0.04 -0.04 1.41 1.42 1uzcA12 LYS 6 H -0.01 0.18 -0.01 -0.55 8.42 8.02 1uzcA12 LYS 6 HA -0.00 0.23 0.83 -0.75 4.32 4.62 1uzcA12 LYS 6 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1uzcA12 LYS 6 HB3 -0.01 0.11 -0.12 -0.04 1.79 1.74 1uzcA12 LYS 6 HG2 -0.03 -0.07 0.07 -0.04 1.46 1.39 1uzcA12 LYS 6 HG3 -0.03 -0.03 0.12 -0.04 1.46 1.49 1uzcA12 LYS 6 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1uzcA12 LYS 6 HD3 -0.01 0.13 -0.06 -0.04 1.68 1.70 1uzcA12 LYS 6 HE2 -0.01 -0.05 0.05 -0.04 2.99 2.94 1uzcA12 LYS 6 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.90 1uzcA12 LYS 7 H -0.09 0.19 -0.20 -0.55 8.42 7.77 1uzcA12 LYS 7 HA -0.14 0.16 0.86 -0.75 4.32 4.44 1uzcA12 LYS 7 HB2 -0.15 -0.03 0.00 -0.04 1.87 1.66 1uzcA12 LYS 7 HB3 -0.24 0.08 -0.06 -0.04 1.79 1.54 1uzcA12 LYS 7 HG2 -0.09 0.03 0.00 -0.04 1.46 1.36 1uzcA12 LYS 7 HG3 -0.07 -0.05 -0.26 -0.04 1.46 1.05 1uzcA12 LYS 7 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.56 1uzcA12 LYS 7 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 1uzcA12 LYS 7 HE2 -0.02 -0.10 -0.08 -0.04 2.99 2.74 1uzcA12 LYS 7 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1uzcA12 THR 8 H -0.22 0.12 0.15 -0.55 8.28 7.78 1uzcA12 THR 8 HA -0.39 0.09 0.70 -0.75 4.39 4.03 1uzcA12 THR 8 HB -0.10 -0.03 0.12 -0.04 4.32 4.26 1uzcA12 THR 8 HG23 0.06 0.00 -0.02 -0.04 1.22 1.22 1uzcA12 TYR 9 H -0.15 0.13 0.09 -0.55 8.29 7.82 1uzcA12 TYR 9 HA -0.32 0.18 0.84 -0.75 4.56 4.51 1uzcA12 TYR 9 HB2 -1.58 -0.00 -0.17 -0.04 3.06 1.26 1uzcA12 TYR 9 HB3 -0.55 -0.00 0.01 -0.04 2.98 2.39 1uzcA12 TYR 9 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.03 1uzcA12 TYR 9 HE2 0.10 -0.05 -0.03 -0.04 6.85 6.82 1uzcA12 THR 10 H -0.35 0.15 0.11 -0.55 8.28 7.65 1uzcA12 THR 10 HA -0.05 0.20 0.82 -0.75 4.39 4.60 1uzcA12 THR 10 HB -0.04 0.03 -0.06 -0.04 4.32 4.21 1uzcA12 THR 10 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.10 1uzcA12 TRP 11 H 0.43 0.24 0.10 -0.55 7.97 8.20 1uzcA12 TRP 11 HA 0.04 0.07 0.79 -0.75 4.62 4.77 1uzcA12 TRP 11 HB2 0.05 0.12 0.11 -0.04 3.23 3.47 1uzcA12 TRP 11 HB3 0.03 -0.03 -0.00 -0.04 3.23 3.19 1uzcA12 TRP 11 HD1 0.02 -0.29 -0.65 -0.04 7.22 6.25 1uzcA12 TRP 11 HE1 -0.04 0.07 -0.06 -0.04 10.20 10.13 1uzcA12 TRP 11 HE3 0.09 0.00 -0.14 -0.04 7.59 7.50 1uzcA12 TRP 11 HZ2 -0.03 -0.02 -0.07 -0.04 7.44 7.28 1uzcA12 TRP 11 HZ3 0.14 0.05 -0.08 -0.04 7.13 7.19 1uzcA12 TRP 11 HH2 0.38 -0.15 -0.62 -0.04 7.19 6.76 1uzcA12 ASN 12 H 0.16 -0.04 0.21 -0.55 8.53 8.32 1uzcA12 ASN 12 HA 0.10 0.25 0.89 -0.75 4.76 5.24 1uzcA12 ASN 12 HB2 0.05 -0.06 0.07 -0.04 2.88 2.90 1uzcA12 ASN 12 HB3 0.04 0.03 0.05 -0.04 2.79 2.88 1uzcA12 ASN 12 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 1uzcA12 ASN 12 HD22 -0.02 0.06 -0.09 -0.04 7.74 7.65 1uzcA12 THR 13 H 0.13 -0.08 0.23 -0.55 8.28 8.01 1uzcA12 THR 13 HA 0.05 0.28 0.89 -0.75 4.39 4.87 1uzcA12 THR 13 HB 0.05 0.13 0.06 -0.04 4.32 4.52 1uzcA12 THR 13 HG23 0.09 -0.01 0.10 -0.04 1.22 1.37 1uzcA12 LYS 14 H 0.03 0.23 0.19 -0.55 8.42 8.31 1uzcA12 LYS 14 HA 0.01 0.16 0.45 -0.75 4.32 4.18 1uzcA12 LYS 14 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 1uzcA12 LYS 14 HB3 0.00 0.00 0.10 -0.04 1.79 1.86 1uzcA12 LYS 14 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.43 1uzcA12 LYS 14 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 1uzcA12 LYS 14 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1uzcA12 LYS 14 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 1uzcA12 LYS 14 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.87 1uzcA12 LYS 14 HE3 -0.07 -0.02 0.08 -0.04 2.99 2.94 1uzcA12 GLU 15 H 0.04 0.07 -0.11 -0.55 8.60 8.05 1uzcA12 GLU 15 HA 0.02 0.14 0.43 -0.75 4.29 4.13 1uzcA12 GLU 15 HB2 0.03 0.07 0.09 -0.04 2.09 2.23 1uzcA12 GLU 15 HB3 0.05 -0.08 0.12 -0.04 1.99 2.03 1uzcA12 GLU 15 HG2 0.05 0.01 -0.31 -0.04 2.34 2.06 1uzcA12 GLU 15 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 1uzcA12 GLU 16 H 0.11 0.04 -0.15 -0.55 8.60 8.05 1uzcA12 GLU 16 HA 0.17 0.11 0.39 -0.75 4.29 4.21 1uzcA12 GLU 16 HB2 0.26 -0.08 0.16 -0.04 2.09 2.40 1uzcA12 GLU 16 HB3 0.32 0.10 0.04 -0.04 1.99 2.41 1uzcA12 GLU 16 HG2 0.09 -0.10 0.06 -0.04 2.34 2.35 1uzcA12 GLU 16 HG3 0.07 0.03 0.07 -0.04 2.34 2.48 1uzcA12 ALA 17 H 0.15 0.25 -0.32 -0.55 8.40 7.94 1uzcA12 ALA 17 HA -1.12 0.05 0.46 -0.75 4.34 2.98 1uzcA12 ALA 17 HB3 -0.12 0.04 0.14 -0.04 1.41 1.43 1uzcA12 LYS 18 H -0.04 0.54 -0.08 -0.55 8.42 8.28 1uzcA12 LYS 18 HA -0.08 0.03 0.36 -0.75 4.32 3.88 1uzcA12 LYS 18 HB2 -0.05 0.18 0.20 -0.04 1.87 2.17 1uzcA12 LYS 18 HB3 -0.00 0.03 0.07 -0.04 1.79 1.84 1uzcA12 LYS 18 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 1uzcA12 LYS 18 HG3 -0.12 -0.02 0.04 -0.04 1.46 1.32 1uzcA12 LYS 18 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.58 1uzcA12 LYS 18 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.55 1uzcA12 LYS 18 HE2 -0.10 0.01 0.01 -0.04 2.99 2.87 1uzcA12 LYS 18 HE3 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1uzcA12 GLN 19 H 0.04 0.54 -0.28 -0.55 8.47 8.23 1uzcA12 GLN 19 HA 0.07 0.02 0.42 -0.75 4.36 4.12 1uzcA12 GLN 19 HB2 0.07 0.24 0.15 -0.04 2.15 2.57 1uzcA12 GLN 19 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 1uzcA12 GLN 19 HG2 0.07 -0.04 0.04 -0.04 2.40 2.43 1uzcA12 GLN 19 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 1uzcA12 GLN 19 HE21 0.09 0.05 -0.12 -0.04 6.97 6.95 1uzcA12 GLN 19 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 1uzcA12 ALA 20 H 0.09 0.51 -0.23 -0.55 8.40 8.22 1uzcA12 ALA 20 HA 0.11 0.00 0.39 -0.75 4.34 4.09 1uzcA12 ALA 20 HB3 0.18 0.08 0.13 -0.04 1.41 1.76 1uzcA12 PHE 21 H 0.04 0.42 -0.35 -0.55 8.34 7.90 1uzcA12 PHE 21 HA -0.06 0.04 0.30 -0.75 4.62 4.15 1uzcA12 PHE 21 HB2 -0.20 0.11 0.07 -0.04 3.15 3.09 1uzcA12 PHE 21 HB3 -0.07 0.06 0.08 -0.04 3.06 3.10 1uzcA12 PHE 21 HD2 -0.11 0.05 -0.19 -0.04 7.28 6.99 1uzcA12 PHE 21 HE2 -0.12 -0.03 0.00 -0.04 7.38 7.19 1uzcA12 PHE 21 HZ 0.63 -0.08 -0.08 -0.04 7.32 7.75 1uzcA12 LYS 22 H 0.18 0.51 -0.15 -0.55 8.42 8.41 1uzcA12 LYS 22 HA 0.28 0.06 0.41 -0.75 4.32 4.32 1uzcA12 LYS 22 HB2 0.13 0.06 0.23 -0.04 1.87 2.25 1uzcA12 LYS 22 HB3 0.18 -0.00 -0.00 -0.04 1.79 1.92 1uzcA12 LYS 22 HG2 0.25 0.06 0.01 -0.04 1.46 1.73 1uzcA12 LYS 22 HG3 0.18 -0.00 0.03 -0.04 1.46 1.63 1uzcA12 LYS 22 HD2 0.10 -0.00 -0.03 -0.04 1.69 1.71 1uzcA12 LYS 22 HD3 0.09 -0.01 -0.06 -0.04 1.68 1.66 1uzcA12 LYS 22 HE2 0.06 0.15 -0.15 -0.04 2.99 3.01 1uzcA12 LYS 22 HE3 0.05 -0.05 -0.12 -0.04 2.99 2.83 1uzcA12 GLU 23 H 0.10 0.76 -0.00 -0.55 8.60 8.91 1uzcA12 GLU 23 HA 0.10 0.01 0.37 -0.75 4.29 4.01 1uzcA12 GLU 23 HB2 0.07 0.09 0.13 -0.04 2.09 2.34 1uzcA12 GLU 23 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 1uzcA12 GLU 23 HG2 0.05 -0.01 0.05 -0.04 2.34 2.39 1uzcA12 GLU 23 HG3 0.05 -0.02 0.04 -0.04 2.34 2.36 1uzcA12 LEU 24 H -0.00 0.35 -0.65 -0.55 8.37 7.51 1uzcA12 LEU 24 HA -0.03 -0.02 0.40 -0.75 4.35 3.95 1uzcA12 LEU 24 HB2 -0.09 0.07 0.14 -0.04 1.64 1.72 1uzcA12 LEU 24 HB3 -0.28 0.23 0.23 -0.04 1.64 1.77 1uzcA12 LEU 24 HG -0.27 0.00 -0.21 -0.04 1.64 1.12 1uzcA12 LEU 24 HD13 -0.05 -0.03 0.08 -0.04 0.93 0.89 1uzcA12 LEU 24 HD23 -0.26 0.06 -0.12 -0.04 0.89 0.53 1uzcA12 LEU 25 H -0.19 0.53 -0.09 -0.55 8.37 8.07 1uzcA12 LEU 25 HA -0.38 0.01 0.33 -0.75 4.35 3.56 1uzcA12 LEU 25 HB2 -0.51 0.15 0.19 -0.04 1.64 1.42 1uzcA12 LEU 25 HB3 -2.67 0.02 -0.05 -0.04 1.64 -1.11 1uzcA12 LEU 25 HG -0.43 -0.01 -0.02 -0.04 1.64 1.14 1uzcA12 LEU 25 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.91 1uzcA12 LEU 25 HD23 -0.42 -0.02 -0.04 -0.04 0.89 0.36 1uzcA12 LYS 26 H 0.08 0.45 -0.38 -0.55 8.42 8.02 1uzcA12 LYS 26 HA 0.41 0.05 0.37 -0.75 4.32 4.40 1uzcA12 LYS 26 HB2 0.27 0.04 0.08 -0.04 1.87 2.22 1uzcA12 LYS 26 HB3 0.12 0.13 0.16 -0.04 1.79 2.16 1uzcA12 LYS 26 HG2 0.14 0.00 0.04 -0.04 1.46 1.61 1uzcA12 LYS 26 HG3 0.11 -0.05 -0.01 -0.04 1.46 1.46 1uzcA12 LYS 26 HD2 0.07 -0.01 -0.10 -0.04 1.69 1.61 1uzcA12 LYS 26 HD3 0.08 0.03 -0.47 -0.04 1.68 1.29 1uzcA12 LYS 26 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 1uzcA12 LYS 26 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.92 1uzcA12 GLU 27 H 0.03 0.59 -0.10 -0.55 8.60 8.58 1uzcA12 GLU 27 HA 0.04 -0.00 0.46 -0.75 4.29 4.04 1uzcA12 GLU 27 HB2 0.03 0.09 0.19 -0.04 2.09 2.36 1uzcA12 GLU 27 HB3 0.01 0.08 0.07 -0.04 1.99 2.10 1uzcA12 GLU 27 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 1uzcA12 GLU 27 HG3 0.03 -0.01 0.15 -0.04 2.34 2.46 1uzcA12 LYS 28 H -0.04 0.34 -0.49 -0.55 8.42 7.68 1uzcA12 LYS 28 HA -0.04 0.08 0.51 -0.75 4.32 4.11 1uzcA12 LYS 28 HB2 -0.15 0.06 0.11 -0.04 1.87 1.85 1uzcA12 LYS 28 HB3 -0.12 -0.13 0.03 -0.04 1.79 1.53 1uzcA12 LYS 28 HG2 -0.16 -0.09 -0.62 -0.04 1.46 0.55 1uzcA12 LYS 28 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.32 1uzcA12 LYS 28 HD2 -0.06 -0.09 -0.07 -0.04 1.69 1.43 1uzcA12 LYS 28 HD3 -0.12 -0.16 -0.10 -0.04 1.68 1.25 1uzcA12 LYS 28 HE2 -0.03 -0.14 0.01 -0.04 2.99 2.79 1uzcA12 LYS 28 HE3 -0.08 0.17 0.08 -0.04 2.99 3.12 1uzcA12 ARG 29 H 0.05 0.34 -0.75 -0.55 8.46 7.54 1uzcA12 ARG 29 HA 0.10 0.03 0.26 -0.75 4.34 3.98 1uzcA12 ARG 29 HB2 0.02 0.14 -0.54 -0.04 1.90 1.48 1uzcA12 ARG 29 HB3 0.04 -0.12 0.16 -0.04 1.80 1.84 1uzcA12 ARG 29 HG2 0.04 -0.08 0.02 -0.04 1.67 1.61 1uzcA12 ARG 29 HG3 0.04 0.14 -0.06 -0.04 1.67 1.75 1uzcA12 ARG 29 HD2 0.01 0.00 -0.10 -0.04 3.22 3.10 1uzcA12 ARG 29 HD3 0.02 -0.09 -0.02 -0.04 3.22 3.09 1uzcA12 VAL 30 H 0.05 0.37 -0.43 -0.55 8.24 7.68 1uzcA12 VAL 30 HA 0.06 -0.00 0.37 -0.75 4.13 3.80 1uzcA12 VAL 30 HB -0.19 -0.02 0.01 -0.04 2.12 1.88 1uzcA12 VAL 30 HG13 0.08 -0.03 -0.06 -0.04 0.97 0.92 1uzcA12 VAL 30 HG23 -0.23 0.06 0.01 -0.04 0.95 0.75 1uzcA12 PRO 31 HA 0.13 0.18 0.41 -0.51 4.44 4.66 1uzcA12 PRO 31 HB2 0.10 -0.22 0.06 -0.04 2.28 2.18 1uzcA12 PRO 31 HB3 0.08 0.12 0.13 -0.04 2.02 2.31 1uzcA12 PRO 31 HG2 0.13 -0.14 -0.00 -0.04 2.03 1.97 1uzcA12 PRO 31 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 1uzcA12 PRO 31 HD2 0.10 -0.03 0.20 -0.04 3.68 3.92 1uzcA12 PRO 31 HD3 0.08 0.35 0.27 -0.04 3.65 4.31 1uzcA12 SER 32 H 0.08 0.16 0.14 -0.55 8.46 8.30 1uzcA12 SER 32 HA 0.11 0.13 0.48 -0.75 4.49 4.46 1uzcA12 SER 32 HB2 0.02 -0.09 0.03 -0.04 3.95 3.88 1uzcA12 SER 32 HB3 -0.00 0.18 0.14 -0.04 3.93 4.20 1uzcA12 ASN 33 H 0.11 -0.01 -0.43 -0.55 8.53 7.65 1uzcA12 ASN 33 HA 0.07 0.22 0.76 -0.75 4.76 5.06 1uzcA12 ASN 33 HB2 0.06 -0.01 0.10 -0.04 2.88 2.99 1uzcA12 ASN 33 HB3 0.05 -0.01 -0.05 -0.04 2.79 2.74 1uzcA12 ASN 33 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 1uzcA12 ASN 33 HD22 0.05 0.01 -0.05 -0.04 7.74 7.71 1uzcA12 ALA 34 H 0.24 0.32 -0.41 -0.55 8.40 8.00 1uzcA12 ALA 34 HA 0.14 -0.01 0.42 -0.75 4.34 4.13 1uzcA12 ALA 34 HB3 0.25 0.02 0.01 -0.04 1.41 1.65 1uzcA12 SER 35 H 0.13 0.06 0.20 -0.55 8.46 8.30 1uzcA12 SER 35 HA 0.29 0.24 0.62 -0.75 4.49 4.89 1uzcA12 SER 35 HB2 0.14 0.01 0.14 -0.04 3.95 4.21 1uzcA12 SER 35 HB3 0.11 0.16 0.14 -0.04 3.93 4.30 1uzcA12 TRP 36 H 0.51 0.23 0.14 -0.55 7.97 8.31 1uzcA12 TRP 36 HA 0.19 0.11 0.31 -0.75 4.62 4.48 1uzcA12 TRP 36 HB2 0.26 0.08 0.13 -0.04 3.23 3.66 1uzcA12 TRP 36 HB3 0.13 -0.03 0.11 -0.04 3.23 3.40 1uzcA12 TRP 36 HD1 0.08 0.01 -0.07 -0.04 7.22 7.19 1uzcA12 TRP 36 HE1 0.10 0.01 -0.05 -0.04 10.20 10.22 1uzcA12 TRP 36 HE3 0.12 0.02 0.03 -0.04 7.59 7.72 1uzcA12 TRP 36 HZ2 0.31 0.02 -0.03 -0.04 7.44 7.70 1uzcA12 TRP 36 HZ3 0.29 0.10 -0.13 -0.04 7.13 7.35 1uzcA12 TRP 36 HH2 0.67 0.08 -0.08 -0.04 7.19 7.81 1uzcA12 GLU 37 H 0.08 0.03 -0.41 -0.55 8.60 7.76 1uzcA12 GLU 37 HA -0.44 0.09 0.39 -0.75 4.29 3.58 1uzcA12 GLU 37 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.04 1uzcA12 GLU 37 HB3 -0.10 0.08 -0.04 -0.04 1.99 1.89 1uzcA12 GLU 37 HG2 -0.11 0.05 0.02 -0.04 2.34 2.26 1uzcA12 GLU 37 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1uzcA12 GLN 38 H -0.08 0.03 -0.10 -0.55 8.47 7.77 1uzcA12 GLN 38 HA -0.15 0.09 0.45 -0.75 4.36 3.99 1uzcA12 GLN 38 HB2 -0.02 -0.14 0.23 -0.04 2.15 2.18 1uzcA12 GLN 38 HB3 -0.06 0.11 0.04 -0.04 2.02 2.07 1uzcA12 GLN 38 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.29 1uzcA12 GLN 38 HG3 -0.01 -0.05 0.09 -0.04 2.39 2.39 1uzcA12 GLN 38 HE21 0.00 -0.04 0.04 -0.04 6.97 6.93 1uzcA12 GLN 38 HE22 -0.01 0.06 0.02 -0.04 7.69 7.71 1uzcA12 ALA 39 H -0.24 0.58 -0.12 -0.55 8.40 8.08 1uzcA12 ALA 39 HA -0.36 0.11 0.36 -0.75 4.34 3.71 1uzcA12 ALA 39 HB3 -1.08 0.04 -0.10 -0.04 1.41 0.23 1uzcA12 MET 40 H -0.81 0.52 -0.14 -0.55 8.47 7.49 1uzcA12 MET 40 HA -0.67 0.01 0.34 -0.75 4.52 3.44 1uzcA12 MET 40 HB2 -4.33 -0.08 0.14 -0.04 2.15 -2.16 1uzcA12 MET 40 HB3 -1.36 0.07 0.24 -0.04 2.03 0.93 1uzcA12 MET 40 HG2 -0.70 -0.02 -0.03 -0.04 2.63 1.84 1uzcA12 MET 40 HG3 -0.72 -0.07 -0.03 -0.04 2.56 1.69 1uzcA12 MET 40 HE3 -0.33 -0.02 -0.05 -0.04 2.10 1.66 1uzcA12 LYS 41 H -0.52 0.50 -0.18 -0.55 8.42 7.66 1uzcA12 LYS 41 HA -0.39 -0.01 0.44 -0.75 4.32 3.61 1uzcA12 LYS 41 HB2 -0.27 -0.06 0.13 -0.04 1.87 1.63 1uzcA12 LYS 41 HB3 -0.28 0.20 0.25 -0.04 1.79 1.92 1uzcA12 LYS 41 HG2 -0.19 0.08 -0.38 -0.04 1.46 0.94 1uzcA12 LYS 41 HG3 -0.18 -0.05 -0.02 -0.04 1.46 1.17 1uzcA12 LYS 41 HD2 -0.15 0.01 0.02 -0.04 1.69 1.53 1uzcA12 LYS 41 HD3 -0.12 0.00 -0.03 -0.04 1.68 1.49 1uzcA12 LYS 41 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.80 1uzcA12 LYS 41 HE3 -0.10 -0.04 -0.02 -0.04 2.99 2.79 1uzcA12 MET 42 H -0.29 0.50 -0.12 -0.55 8.47 8.02 1uzcA12 MET 42 HA -0.16 -0.01 0.37 -0.75 4.52 3.97 1uzcA12 MET 42 HB2 -0.23 0.08 0.17 -0.04 2.15 2.13 1uzcA12 MET 42 HB3 -0.14 0.03 0.08 -0.04 2.03 1.95 1uzcA12 MET 42 HG2 -0.15 -0.15 0.10 -0.04 2.63 2.39 1uzcA12 MET 42 HG3 -0.15 0.10 0.08 -0.04 2.56 2.55 1uzcA12 MET 42 HE3 -0.07 -0.01 0.02 -0.04 2.10 2.00 1uzcA12 ILE 43 H -0.34 0.30 -0.62 -0.55 8.25 7.04 1uzcA12 ILE 43 HA -0.19 0.13 0.67 -0.75 4.18 4.04 1uzcA12 ILE 43 HB -0.35 -0.11 -0.03 -0.04 1.89 1.36 1uzcA12 ILE 43 HG12 -0.35 0.12 0.33 -0.04 1.49 1.54 1uzcA12 ILE 43 HG13 -0.17 0.03 -0.17 -0.04 1.21 0.86 1uzcA12 ILE 43 HG23 -0.33 -0.07 -0.16 -0.04 0.93 0.32 1uzcA12 ILE 43 HD13 -0.11 -0.06 -0.11 -0.04 0.88 0.55 1uzcA12 ILE 44 H -0.47 0.50 0.03 -0.55 8.25 7.76 1uzcA12 ILE 44 HA -0.67 -0.03 0.47 -0.75 4.18 3.19 1uzcA12 ILE 44 HB -0.85 0.24 0.18 -0.04 1.89 1.41 1uzcA12 ILE 44 HG12 -0.33 -0.02 -0.04 -0.04 1.49 1.06 1uzcA12 ILE 44 HG13 -1.06 -0.02 0.05 -0.04 1.21 0.14 1uzcA12 ILE 44 HG23 -0.29 0.05 -0.02 -0.04 0.93 0.63 1uzcA12 ILE 44 HD13 -0.47 -0.02 -0.06 -0.04 0.88 0.29 1uzcA12 ASN 45 H -0.22 0.46 -0.16 -0.55 8.53 8.06 1uzcA12 ASN 45 HA -0.09 -0.05 0.29 -0.75 4.76 4.15 1uzcA12 ASN 45 HB2 -0.10 0.13 -0.06 -0.04 2.88 2.81 1uzcA12 ASN 45 HB3 -0.07 -0.06 0.05 -0.04 2.79 2.67 1uzcA12 ASN 45 HD21 -0.13 -0.13 -0.09 -0.04 7.03 6.64 1uzcA12 ASN 45 HD22 -0.11 0.02 0.00 -0.04 7.74 7.62 1uzcA12 ASP 46 H -0.08 0.20 -1.12 -0.55 8.40 6.86 1uzcA12 ASP 46 HA 0.03 0.16 0.74 -0.75 4.63 4.80 1uzcA12 ASP 46 HB2 -0.02 0.08 -0.00 -0.04 2.71 2.73 1uzcA12 ASP 46 HB3 -0.00 0.06 0.12 -0.04 2.70 2.84 1uzcA12 PRO 47 HA 0.21 0.11 0.39 -0.51 4.44 4.64 1uzcA12 PRO 47 HB2 0.40 -0.15 0.11 -0.04 2.28 2.61 1uzcA12 PRO 47 HB3 0.10 0.04 0.13 -0.04 2.02 2.25 1uzcA12 PRO 47 HG2 0.42 -0.01 0.11 -0.04 2.03 2.51 1uzcA12 PRO 47 HG3 -0.10 0.22 -0.13 -0.04 2.03 1.98 1uzcA12 PRO 47 HD2 0.14 0.12 0.22 -0.04 3.68 4.11 1uzcA12 PRO 47 HD3 0.05 0.22 0.12 -0.04 3.65 4.01 1uzcA12 ARG 48 H 0.30 0.19 -0.36 -0.55 8.46 8.03 1uzcA12 ARG 48 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 1uzcA12 ARG 48 HB2 0.07 0.05 0.02 -0.04 1.90 1.99 1uzcA12 ARG 48 HB3 -0.08 0.07 -0.32 -0.04 1.80 1.42 1uzcA12 ARG 48 HG2 0.10 0.22 0.09 -0.04 1.67 2.04 1uzcA12 ARG 48 HG3 0.38 -0.12 0.03 -0.04 1.67 1.91 1uzcA12 ARG 48 HD2 0.21 -0.02 -0.01 -0.04 3.22 3.37 1uzcA12 ARG 48 HD3 0.54 -0.12 0.03 -0.04 3.22 3.63 1uzcA12 TYR 49 H 0.12 0.54 -0.44 -0.55 8.29 7.97 1uzcA12 TYR 49 HA -0.07 -0.03 0.33 -0.75 4.56 4.04 1uzcA12 TYR 49 HB2 -0.10 0.39 0.10 -0.04 3.06 3.41 1uzcA12 TYR 49 HB3 -0.00 0.03 0.09 -0.04 2.98 3.05 1uzcA12 TYR 49 HD2 -0.10 0.02 -0.15 -0.04 7.15 6.88 1uzcA12 TYR 49 HE2 0.25 -0.05 -0.03 -0.04 6.85 6.97 1uzcA12 SER 50 H 0.12 0.36 -0.26 -0.55 8.46 8.13 1uzcA12 SER 50 HA 0.04 0.07 0.35 -0.75 4.49 4.20 1uzcA12 SER 50 HB2 0.21 0.02 0.15 -0.04 3.95 4.30 1uzcA12 SER 50 HB3 0.35 0.02 0.00 -0.04 3.93 4.26 1uzcA12 ALA 51 H -0.59 0.43 -0.93 -0.55 8.40 6.77 1uzcA12 ALA 51 HA -1.44 -0.08 0.34 -0.75 4.34 2.40 1uzcA12 ALA 51 HB3 -1.57 -0.05 0.17 -0.04 1.41 -0.08 1uzcA12 LEU 52 H -0.26 0.52 -0.48 -0.55 8.37 7.61 1uzcA12 LEU 52 HA -0.18 0.02 0.84 -0.75 4.35 4.28 1uzcA12 LEU 52 HB2 -0.23 0.17 0.08 -0.04 1.64 1.62 1uzcA12 LEU 52 HB3 -0.29 -0.10 -0.04 -0.04 1.64 1.16 1uzcA12 LEU 52 HG -0.18 0.10 -0.36 -0.04 1.64 1.16 1uzcA12 LEU 52 HD13 -0.84 -0.04 -0.29 -0.04 0.93 -0.28 1uzcA12 LEU 52 HD23 -0.21 -0.03 -0.20 -0.04 0.89 0.41 1uzcA12 ALA 53 H -0.08 0.10 0.09 -0.55 8.40 7.96 1uzcA12 ALA 53 HA -0.02 0.18 0.47 -0.75 4.34 4.22 1uzcA12 ALA 53 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 1uzcA12 LYS 54 H -0.10 0.02 -0.08 -0.55 8.42 7.70 1uzcA12 LYS 54 HA -0.04 0.25 0.89 -0.75 4.32 4.67 1uzcA12 LYS 54 HB2 -0.10 -0.06 0.11 -0.04 1.87 1.77 1uzcA12 LYS 54 HB3 -0.07 -0.08 0.08 -0.04 1.79 1.67 1uzcA12 LYS 54 HG2 -0.04 0.05 -0.39 -0.04 1.46 1.04 1uzcA12 LYS 54 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.37 1uzcA12 LYS 54 HD2 -0.04 -0.08 0.04 -0.04 1.69 1.58 1uzcA12 LYS 54 HD3 -0.02 0.09 -0.02 -0.04 1.68 1.69 1uzcA12 LYS 54 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1uzcA12 LYS 54 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1uzcA12 LEU 55 H -0.03 0.24 0.16 -0.55 8.37 8.19 1uzcA12 LEU 55 HA -0.07 0.18 0.43 -0.75 4.35 4.14 1uzcA12 LEU 55 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 1uzcA12 LEU 55 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.59 1uzcA12 LEU 55 HG 0.32 0.04 0.01 -0.04 1.64 1.96 1uzcA12 LEU 55 HD13 0.19 -0.01 0.01 -0.04 0.93 1.08 1uzcA12 LEU 55 HD23 0.37 0.03 -0.04 -0.04 0.89 1.20 1uzcA12 SER 56 H -0.11 0.09 -0.13 -0.55 8.46 7.77 1uzcA12 SER 56 HA -0.20 0.11 0.36 -0.75 4.49 4.01 1uzcA12 SER 56 HB2 -0.10 0.05 0.10 -0.04 3.95 3.96 1uzcA12 SER 56 HB3 -0.11 -0.06 0.07 -0.04 3.93 3.78 1uzcA12 GLU 57 H -0.19 0.08 -0.34 -0.55 8.60 7.60 1uzcA12 GLU 57 HA -0.22 0.09 0.45 -0.75 4.29 3.85 1uzcA12 GLU 57 HB2 -0.22 0.05 0.02 -0.04 2.09 1.89 1uzcA12 GLU 57 HB3 -0.16 -0.01 0.06 -0.04 1.99 1.84 1uzcA12 GLU 57 HG2 -0.18 -0.16 0.07 -0.04 2.34 2.03 1uzcA12 GLU 57 HG3 -0.30 0.17 0.02 -0.04 2.34 2.19 1uzcA12 LYS 58 H -0.37 0.30 -0.26 -0.55 8.42 7.53 1uzcA12 LYS 58 HA -1.64 0.06 0.36 -0.75 4.32 2.34 1uzcA12 LYS 58 HB2 -0.29 -0.02 0.27 -0.04 1.87 1.79 1uzcA12 LYS 58 HB3 0.03 0.00 0.01 -0.04 1.79 1.78 1uzcA12 LYS 58 HG2 -0.39 0.00 0.05 -0.04 1.46 1.07 1uzcA12 LYS 58 HG3 -0.31 0.14 -0.04 -0.04 1.46 1.21 1uzcA12 LYS 58 HD2 -0.10 -0.14 -0.07 -0.04 1.69 1.34 1uzcA12 LYS 58 HD3 -1.26 0.00 0.00 -0.04 1.68 0.38 1uzcA12 LYS 58 HE2 -0.28 -0.11 -0.09 -0.04 2.99 2.47 1uzcA12 LYS 58 HE3 -0.34 0.37 0.12 -0.04 2.99 3.10 1uzcA12 LYS 59 H -0.56 0.67 -0.18 -0.55 8.42 7.79 1uzcA12 LYS 59 HA -0.63 0.03 0.44 -0.75 4.32 3.41 1uzcA12 LYS 59 HB2 -0.43 0.11 0.13 -0.04 1.87 1.64 1uzcA12 LYS 59 HB3 -0.51 -0.05 0.05 -0.04 1.79 1.24 1uzcA12 LYS 59 HG2 -2.10 -0.06 0.01 -0.04 1.46 -0.72 1uzcA12 LYS 59 HG3 -1.01 0.15 0.11 -0.04 1.46 0.66 1uzcA12 LYS 59 HD2 -0.35 -0.10 -0.37 -0.04 1.69 0.82 1uzcA12 LYS 59 HD3 -0.37 -0.01 -0.03 -0.04 1.68 1.22 1uzcA12 LYS 59 HE2 -0.41 -0.01 -0.02 -0.04 2.99 2.51 1uzcA12 LYS 59 HE3 -0.69 -0.00 -0.04 -0.04 2.99 2.21 1uzcA12 GLN 60 H -0.32 0.44 -0.19 -0.55 8.47 7.85 1uzcA12 GLN 60 HA -0.15 0.01 0.40 -0.75 4.36 3.86 1uzcA12 GLN 60 HB2 -0.22 0.07 0.27 -0.04 2.15 2.23 1uzcA12 GLN 60 HB3 -0.13 -0.03 0.01 -0.04 2.02 1.83 1uzcA12 GLN 60 HG2 -0.15 -0.04 0.06 -0.04 2.40 2.22 1uzcA12 GLN 60 HG3 -0.15 -0.02 -0.01 -0.04 2.39 2.18 1uzcA12 GLN 60 HE21 -0.09 -0.00 0.00 -0.04 6.97 6.83 1uzcA12 GLN 60 HE22 -0.07 0.01 -0.00 -0.04 7.69 7.58 1uzcA12 ALA 61 H -0.33 0.54 -0.33 -0.55 8.40 7.73 1uzcA12 ALA 61 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1uzcA12 ALA 61 HB3 -0.26 0.03 0.04 -0.04 1.41 1.18 1uzcA12 PHE 62 H 0.15 0.43 -0.17 -0.55 8.34 8.19 1uzcA12 PHE 62 HA 0.32 0.07 0.37 -0.75 4.62 4.63 1uzcA12 PHE 62 HB2 0.68 0.04 0.06 -0.04 3.15 3.88 1uzcA12 PHE 62 HB3 0.11 0.03 0.22 -0.04 3.06 3.38 1uzcA12 PHE 62 HD2 0.37 -0.03 0.01 -0.04 7.28 7.58 1uzcA12 PHE 62 HE2 0.30 -0.04 -0.28 -0.04 7.38 7.32 1uzcA12 PHE 62 HZ 0.18 0.21 -0.37 -0.04 7.32 7.30 1uzcA12 ASN 63 H -0.07 0.73 -0.10 -0.55 8.53 8.54 1uzcA12 ASN 63 HA -0.41 0.06 0.39 -0.75 4.76 4.04 1uzcA12 ASN 63 HB2 -0.18 0.17 0.15 -0.04 2.88 2.98 1uzcA12 ASN 63 HB3 -0.12 0.03 0.06 -0.04 2.79 2.71 1uzcA12 ASN 63 HD21 -0.21 -0.03 0.00 -0.04 7.03 6.76 1uzcA12 ASN 63 HD22 -0.13 -0.01 0.00 -0.04 7.74 7.55 1uzcA12 ALA 64 H -0.01 0.53 -0.21 -0.55 8.40 8.15 1uzcA12 ALA 64 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 1uzcA12 ALA 64 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1uzcA12 TYR 65 H 0.24 0.49 -0.44 -0.55 8.29 8.04 1uzcA12 TYR 65 HA 0.09 -0.03 0.37 -0.75 4.56 4.23 1uzcA12 TYR 65 HB2 0.22 -0.05 0.11 -0.04 3.06 3.30 1uzcA12 TYR 65 HB3 0.31 0.20 0.27 -0.04 2.98 3.71 1uzcA12 TYR 65 HD2 0.23 0.02 -0.09 -0.04 7.15 7.28 1uzcA12 TYR 65 HE2 0.14 0.06 -0.34 -0.04 6.85 6.67 1uzcA12 LYS 66 H 0.15 0.50 -0.18 -0.55 8.42 8.33 1uzcA12 LYS 66 HA -0.14 0.06 0.36 -0.75 4.32 3.85 1uzcA12 LYS 66 HB2 -0.09 0.08 0.17 -0.04 1.87 1.99 1uzcA12 LYS 66 HB3 -0.01 0.01 0.17 -0.04 1.79 1.92 1uzcA12 LYS 66 HG2 0.41 0.09 -0.04 -0.04 1.46 1.89 1uzcA12 LYS 66 HG3 0.26 0.19 0.06 -0.04 1.46 1.94 1uzcA12 LYS 66 HD2 -0.02 0.27 -0.06 -0.04 1.69 1.84 1uzcA12 LYS 66 HD3 0.25 -0.06 -0.13 -0.04 1.68 1.70 1uzcA12 LYS 66 HE2 -2.40 -0.08 -0.33 -0.04 2.99 0.14 1uzcA12 LYS 66 HE3 -0.48 0.00 0.02 -0.04 2.99 2.49 1uzcA12 VAL 67 H -0.05 0.38 -0.31 -0.55 8.24 7.72 1uzcA12 VAL 67 HA -0.05 0.08 0.59 -0.75 4.13 4.00 1uzcA12 VAL 67 HB -0.04 0.03 0.15 -0.04 2.12 2.23 1uzcA12 VAL 67 HG13 -0.03 -0.03 0.01 -0.04 0.97 0.87 1uzcA12 VAL 67 HG23 -0.06 -0.04 -0.03 -0.04 0.95 0.78 1uzcA12 GLN 68 H -0.07 0.65 -0.13 -0.55 8.47 8.38 1uzcA12 GLN 68 HA -0.04 -0.02 0.48 -0.75 4.36 4.04 1uzcA12 GLN 68 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.09 1uzcA12 GLN 68 HB3 -0.06 0.14 0.16 -0.04 2.02 2.22 1uzcA12 GLN 68 HG2 -0.02 -0.05 0.13 -0.04 2.40 2.41 1uzcA12 GLN 68 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 1uzcA12 GLN 68 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.81 1uzcA12 GLN 68 HE22 -0.03 0.01 -0.10 -0.04 7.69 7.52 1uzcA12 THR 69 H -0.15 0.26 -0.64 -0.55 8.28 7.20 1uzcA12 THR 69 HA -0.08 0.09 0.71 -0.75 4.39 4.35 1uzcA12 THR 69 HB -0.31 0.02 -0.04 -0.04 4.32 3.96 1uzcA12 THR 69 HG23 -0.18 0.04 -0.21 -0.04 1.22 0.83 1uzcA12 GLU 70 H -0.06 0.25 -0.53 -0.55 8.60 7.72 1uzcA12 GLU 70 HA -0.03 -0.00 0.36 -0.75 4.29 3.86 1uzcA12 GLU 70 HB2 -0.03 0.06 -0.62 -0.04 2.09 1.46 1uzcA12 GLU 70 HB3 -0.02 -0.10 0.15 -0.04 1.99 1.98 1uzcA12 GLU 70 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.22 1uzcA12 GLU 70 HG3 -0.03 0.08 0.03 -0.04 2.34 2.38 1uzcA12 LYS 71 H -0.02 0.17 0.33 -0.55 8.42 8.34 1uzcA12 LYS 71 HA -0.01 0.05 0.33 -0.75 4.32 3.93 1uzcA12 LYS 71 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 1uzcA12 LYS 71 HB3 -0.01 0.06 0.14 -0.04 1.79 1.93 1uzcA12 LYS 71 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1uzcA12 LYS 71 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 1uzcA12 LYS 71 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1uzcA12 LYS 71 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 1uzcA12 LYS 71 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1uzcA12 LYS 71 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95