============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 5.157 5.907 -0.732 -99.200 -91.000 TRP 30 1.040 17.741 8.756 -3.651 -99.200 -91.000 TRP6 30 1.020 15.477 9.404 -3.598 -99.200 -91.000 PHE 47 1.000 -17.712 -2.494 -1.731 -99.200 -91.000 TRP 50 1.040 -6.286 4.130 3.842 -99.200 -91.000 TRP6 50 1.020 -4.111 3.483 4.475 -99.200 -91.000 PHE 55 1.000 -3.787 -4.231 1.787 -99.200 -91.000 HIS 57 0.900 -2.748 -12.516 5.927 -99.200 -91.000 PHE 82 1.000 -18.330 -15.145 -2.744 -99.200 -91.000 PHE 102 1.000 -1.943 5.013 9.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzkA9 MET 1 H -0.02 0.00 0.13 -0.55 8.47 8.03 2jzkA9 MET 1 HA -0.01 -0.13 0.22 -0.75 4.52 3.84 2jzkA9 MET 1 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 2jzkA9 MET 1 HG2 -0.01 0.02 0.01 -0.04 2.63 2.60 2jzkA9 MET 1 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 2jzkA9 MET 1 HB3 -0.00 0.03 -0.05 -0.04 2.03 1.97 2jzkA9 MET 1 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 2jzkA9 SER 2 H -0.02 0.06 0.09 -0.55 8.46 8.04 2jzkA9 SER 2 HA 0.06 0.38 0.89 -0.75 4.49 5.07 2jzkA9 SER 2 HB2 -0.09 -0.15 0.01 -0.04 3.95 3.68 2jzkA9 SER 2 HB3 0.12 0.14 0.22 -0.04 3.93 4.38 2jzkA9 TYR 3 H 0.37 0.72 0.28 -0.55 8.29 9.10 2jzkA9 TYR 3 HA 0.04 0.03 0.39 -0.75 4.56 4.27 2jzkA9 TYR 3 HB2 0.07 0.02 -0.14 -0.04 3.06 2.96 2jzkA9 TYR 3 HD2 0.07 0.19 -0.11 -0.04 7.15 7.26 2jzkA9 TYR 3 HE2 0.07 0.07 -0.09 -0.04 6.85 6.86 2jzkA9 TYR 3 HB3 0.05 0.03 -0.22 -0.04 2.98 2.81 2jzkA9 ALA 4 H -0.89 0.12 -0.30 -0.55 8.40 6.78 2jzkA9 ALA 4 HA -0.30 0.10 0.17 -0.75 4.34 3.56 2jzkA9 ALA 4 HB3 -0.41 0.02 -0.13 -0.04 1.41 0.85 2jzkA9 ASP 5 H -0.09 0.28 -0.72 -0.55 8.40 7.32 2jzkA9 ASP 5 HA -0.02 0.08 0.44 -0.75 4.63 4.38 2jzkA9 ASP 5 HB2 -0.01 0.25 0.05 -0.04 2.71 2.96 2jzkA9 ASP 5 HB3 -0.00 0.01 0.09 -0.04 2.70 2.76 2jzkA9 SER 6 H 0.04 0.51 -0.34 -0.55 8.46 8.12 2jzkA9 SER 6 HA 0.12 0.13 0.56 -0.75 4.49 4.54 2jzkA9 SER 6 HB2 0.07 -0.02 0.07 -0.04 3.95 4.03 2jzkA9 SER 6 HB3 0.03 -0.03 0.22 -0.04 3.93 4.11 2jzkA9 SER 7 H 0.12 0.33 -0.03 -0.55 8.46 8.33 2jzkA9 SER 7 HA 0.56 0.20 0.86 -0.75 4.49 5.36 2jzkA9 SER 7 HB2 0.17 -0.15 -0.37 -0.04 3.95 3.55 2jzkA9 SER 7 HB3 0.27 0.02 -0.18 -0.04 3.93 4.00 2jzkA9 ARG 8 H -0.07 0.62 0.28 -0.55 8.46 8.74 2jzkA9 ARG 8 HA -0.09 0.15 0.72 -0.75 4.34 4.37 2jzkA9 ARG 8 HB2 -0.24 -0.06 0.12 -0.04 1.90 1.67 2jzkA9 ARG 8 HG2 -1.24 0.06 -0.00 -0.04 1.67 0.44 2jzkA9 ARG 8 HD2 -1.11 0.03 -0.12 -0.04 3.22 1.99 2jzkA9 ARG 8 HB3 -0.26 0.11 -0.18 -0.04 1.80 1.43 2jzkA9 ARG 8 HG3 -0.60 -0.02 -0.21 -0.04 1.67 0.80 2jzkA9 ARG 8 HD3 -1.48 -0.02 -0.08 -0.04 3.22 1.60 2jzkA9 ASN 9 H -0.10 0.18 0.17 -0.55 8.53 8.23 2jzkA9 ASN 9 HA -0.06 0.07 0.37 -0.75 4.76 4.38 2jzkA9 ASN 9 HB2 -0.14 0.08 -0.01 -0.04 2.88 2.77 2jzkA9 ASN 9 HD21 -0.22 0.00 -0.08 -0.04 7.03 6.69 2jzkA9 ASN 9 HD22 -0.19 0.03 -0.04 -0.04 7.74 7.49 2jzkA9 ASN 9 HB3 -0.07 0.02 0.18 -0.04 2.79 2.87 2jzkA9 ALA 10 H 0.01 0.10 0.03 -0.55 8.40 7.99 2jzkA9 ALA 10 HA 0.08 0.26 0.78 -0.75 4.34 4.71 2jzkA9 ALA 10 HB3 0.16 0.06 0.01 -0.04 1.41 1.59 2jzkA9 VAL 11 H 0.05 0.78 0.40 -0.55 8.24 8.92 2jzkA9 VAL 11 HA 0.03 0.17 0.86 -0.75 4.13 4.43 2jzkA9 VAL 11 HB 0.01 -0.07 0.11 -0.04 2.12 2.12 2jzkA9 VAL 11 HG13 0.00 0.03 -0.23 -0.04 0.97 0.74 2jzkA9 VAL 11 HG23 0.01 0.04 -0.12 -0.04 0.95 0.84 2jzkA9 LEU 12 H 0.01 0.21 0.13 -0.55 8.37 8.18 2jzkA9 LEU 12 HA 0.02 0.23 0.94 -0.75 4.35 4.79 2jzkA9 LEU 12 HB2 0.01 0.04 0.16 -0.04 1.64 1.80 2jzkA9 LEU 12 HG 0.03 0.13 -0.20 -0.04 1.64 1.55 2jzkA9 LEU 12 HD13 0.06 0.01 -0.27 -0.04 0.93 0.70 2jzkA9 LEU 12 HD23 0.04 -0.05 -0.16 -0.04 0.89 0.67 2jzkA9 LEU 12 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 2jzkA9 THR 13 H 0.00 0.74 0.31 -0.55 8.28 8.78 2jzkA9 THR 13 HA -0.01 0.25 0.90 -0.75 4.39 4.78 2jzkA9 THR 13 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 2jzkA9 THR 13 HG23 0.00 0.03 -0.16 -0.04 1.22 1.04 2jzkA9 ASN 14 H -0.02 0.25 0.15 -0.55 8.53 8.36 2jzkA9 ASN 14 HA -0.03 0.14 0.35 -0.75 4.76 4.46 2jzkA9 ASN 14 HB2 -0.03 -0.03 -0.17 -0.04 2.88 2.61 2jzkA9 ASN 14 HD21 -0.01 -0.07 -0.13 -0.04 7.03 6.77 2jzkA9 ASN 14 HD22 -0.00 0.08 -0.08 -0.04 7.74 7.70 2jzkA9 ASN 14 HB3 -0.05 0.06 0.23 -0.04 2.79 2.99 2jzkA9 GLY 15 H -0.04 0.12 -0.23 -0.55 8.43 7.74 2jzkA9 GLY 15 HA2 -0.06 0.06 0.28 -0.51 4.01 3.78 2jzkA9 GLY 15 HA3 -0.11 0.18 0.52 -0.51 4.01 4.09 2jzkA9 GLY 16 H -0.07 0.17 -0.84 -0.55 8.43 7.15 2jzkA9 GLY 16 HA2 -0.03 -0.05 0.10 -0.51 4.01 3.53 2jzkA9 GLY 16 HA3 -0.08 0.26 0.85 -0.51 4.01 4.53 2jzkA9 ARG 17 H -0.07 0.22 0.15 -0.55 8.46 8.20 2jzkA9 ARG 17 HA 0.04 0.21 0.88 -0.75 4.34 4.71 2jzkA9 ARG 17 HB2 -0.08 -0.21 0.15 -0.04 1.90 1.71 2jzkA9 ARG 17 HG2 -0.10 0.17 0.14 -0.04 1.67 1.84 2jzkA9 ARG 17 HD2 -0.15 -0.13 0.00 -0.04 3.22 2.90 2jzkA9 ARG 17 HB3 -0.33 0.08 -0.10 -0.04 1.80 1.41 2jzkA9 ARG 17 HG3 -0.05 -0.11 -0.15 -0.04 1.67 1.33 2jzkA9 ARG 17 HD3 -0.22 0.14 0.03 -0.04 3.22 3.13 2jzkA9 THR 18 H -0.01 0.31 0.23 -0.55 8.28 8.26 2jzkA9 THR 18 HA 0.03 0.25 1.06 -0.75 4.39 4.97 2jzkA9 THR 18 HB -0.00 -0.08 -0.16 -0.04 4.32 4.03 2jzkA9 THR 18 HG23 0.00 0.01 -0.38 -0.04 1.22 0.82 2jzkA9 LEU 19 H 0.00 0.63 0.29 -0.55 8.37 8.74 2jzkA9 LEU 19 HA 0.02 0.27 0.89 -0.75 4.35 4.77 2jzkA9 LEU 19 HB2 -0.13 -0.05 0.19 -0.04 1.64 1.62 2jzkA9 LEU 19 HG 0.04 -0.05 -0.13 -0.04 1.64 1.46 2jzkA9 LEU 19 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 2jzkA9 LEU 19 HD23 0.11 0.02 -0.16 -0.04 0.89 0.82 2jzkA9 LEU 19 HB3 -0.15 0.05 -0.06 -0.04 1.64 1.44 2jzkA9 ARG 20 H 0.02 0.54 0.26 -0.55 8.46 8.73 2jzkA9 ARG 20 HA 0.01 0.37 1.10 -0.75 4.34 5.07 2jzkA9 ARG 20 HB2 0.01 -0.11 -0.09 -0.04 1.90 1.66 2jzkA9 ARG 20 HG2 0.01 0.07 -0.09 -0.04 1.67 1.63 2jzkA9 ARG 20 HD2 0.01 0.12 -0.55 -0.04 3.22 2.76 2jzkA9 ARG 20 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 2jzkA9 ARG 20 HG3 0.01 -0.05 -0.09 -0.04 1.67 1.49 2jzkA9 ARG 20 HD3 0.01 -0.01 -0.14 -0.04 3.22 3.03 2jzkA9 ALA 21 H 0.03 0.62 0.35 -0.55 8.40 8.85 2jzkA9 ALA 21 HA 0.04 0.45 0.71 -0.75 4.34 4.79 2jzkA9 ALA 21 HB3 0.17 -0.02 -0.27 -0.04 1.41 1.25 2jzkA9 GLU 22 H -0.01 0.74 0.23 -0.55 8.60 9.02 2jzkA9 GLU 22 HA 0.12 0.15 0.65 -0.75 4.29 4.46 2jzkA9 GLU 22 HB2 -0.41 -0.04 0.17 -0.04 2.09 1.76 2jzkA9 GLU 22 HG2 -0.09 0.06 0.02 -0.04 2.34 2.28 2jzkA9 GLU 22 HB3 -0.05 -0.04 -0.07 -0.04 1.99 1.79 2jzkA9 GLU 22 HG3 -0.25 -0.03 -0.06 -0.04 2.34 1.96 2jzkA9 CYS 23 H 0.23 0.83 0.41 -0.55 8.50 9.41 2jzkA9 CYS 23 HA 0.37 0.11 0.85 -0.75 4.58 5.16 2jzkA9 CYS 23 HB2 0.14 0.25 0.14 -0.04 2.97 3.46 2jzkA9 CYS 23 HB3 0.16 -0.06 -0.10 -0.04 2.97 2.93 2jzkA9 ARG 24 H 0.27 0.55 0.34 -0.55 8.46 9.07 2jzkA9 ARG 24 HA -0.44 0.24 0.70 -0.75 4.34 4.09 2jzkA9 ARG 24 HB2 -0.43 0.14 0.15 -0.04 1.90 1.72 2jzkA9 ARG 24 HG2 -0.47 0.01 -0.08 -0.04 1.67 1.09 2jzkA9 ARG 24 HD2 -0.53 -0.01 -0.09 -0.04 3.22 2.54 2jzkA9 ARG 24 HB3 -0.20 -0.05 0.17 -0.04 1.80 1.67 2jzkA9 ARG 24 HG3 -1.39 -0.03 -0.18 -0.04 1.67 0.03 2jzkA9 ARG 24 HD3 -0.48 0.01 -0.07 -0.04 3.22 2.64 2jzkA9 ASN 25 H -0.15 0.73 0.39 -0.55 8.53 8.95 2jzkA9 ASN 25 HA -0.03 0.05 0.20 -0.75 4.76 4.23 2jzkA9 ASN 25 HB2 -0.02 0.12 0.06 -0.04 2.88 2.99 2jzkA9 ASN 25 HD21 -0.00 0.09 -0.06 -0.04 7.03 7.01 2jzkA9 ASN 25 HD22 -0.03 0.00 -0.10 -0.04 7.74 7.57 2jzkA9 ASN 25 HB3 -0.01 0.10 0.05 -0.04 2.79 2.89 2jzkA9 ALA 26 H -0.04 0.20 0.07 -0.55 8.40 8.09 2jzkA9 ALA 26 HA -0.05 0.14 0.31 -0.75 4.34 3.98 2jzkA9 ALA 26 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 2jzkA9 ASP 27 H -0.06 -0.01 -0.61 -0.55 8.40 7.17 2jzkA9 ASP 27 HA -0.05 0.18 0.59 -0.75 4.63 4.60 2jzkA9 ASP 27 HB2 -0.03 -0.01 0.00 -0.04 2.71 2.63 2jzkA9 ASP 27 HB3 -0.05 -0.05 -0.06 -0.04 2.70 2.50 2jzkA9 GLY 28 H -0.12 0.48 -0.30 -0.55 8.43 7.94 2jzkA9 GLY 28 HA2 -0.23 0.07 0.25 -0.51 4.01 3.59 2jzkA9 GLY 28 HA3 -0.15 0.12 0.59 -0.51 4.01 4.06 2jzkA9 ASN 29 H -0.20 0.02 0.05 -0.55 8.53 7.86 2jzkA9 ASN 29 HA -0.23 0.25 0.88 -0.75 4.76 4.91 2jzkA9 ASN 29 HB2 -0.07 0.01 -0.23 -0.04 2.88 2.55 2jzkA9 ASN 29 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.88 2jzkA9 ASN 29 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2jzkA9 ASN 29 HB3 -0.05 -0.03 -0.13 -0.04 2.79 2.54 2jzkA9 TRP 30 H 0.07 0.18 0.11 -0.55 7.97 7.78 2jzkA9 TRP 30 HA 0.02 0.25 0.70 -0.75 4.62 4.83 2jzkA9 TRP 30 HB2 0.01 -0.01 0.11 -0.04 3.23 3.30 2jzkA9 TRP 30 HD1 0.01 -0.00 -0.03 -0.04 7.22 7.16 2jzkA9 TRP 30 HE1 0.01 0.01 -0.08 -0.04 10.20 10.10 2jzkA9 TRP 30 HE3 0.03 -0.05 -0.73 -0.04 7.59 6.80 2jzkA9 TRP 30 HZ2 0.01 0.00 -0.13 -0.04 7.44 7.28 2jzkA9 TRP 30 HZ3 0.03 0.06 0.04 -0.04 7.13 7.22 2jzkA9 TRP 30 HH2 0.01 0.02 -0.30 -0.04 7.19 6.87 2jzkA9 TRP 30 HB3 0.02 -0.01 -0.11 -0.04 3.23 3.08 2jzkA9 VAL 31 H 0.28 0.71 0.28 -0.55 8.24 8.96 2jzkA9 VAL 31 HA 0.12 0.14 0.98 -0.75 4.13 4.62 2jzkA9 VAL 31 HB 0.07 0.04 -0.06 -0.04 2.12 2.13 2jzkA9 VAL 31 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 2jzkA9 VAL 31 HG23 0.08 0.03 0.07 -0.04 0.95 1.09 2jzkA9 THR 32 H 0.08 0.15 0.14 -0.55 8.28 8.09 2jzkA9 THR 32 HA 0.07 0.22 0.69 -0.75 4.39 4.62 2jzkA9 THR 32 HB 0.04 -0.02 0.19 -0.04 4.32 4.49 2jzkA9 THR 32 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 2jzkA9 SER 33 H 0.06 0.63 0.52 -0.55 8.46 9.12 2jzkA9 SER 33 HA 0.03 0.17 1.03 -0.75 4.49 4.97 2jzkA9 SER 33 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 2jzkA9 SER 33 HB3 0.03 -0.25 0.20 -0.04 3.93 3.86 2jzkA9 GLU 34 H 0.01 0.22 0.25 -0.55 8.60 8.53 2jzkA9 GLU 34 HA -0.02 0.65 1.07 -0.75 4.29 5.24 2jzkA9 GLU 34 HB2 0.01 -0.00 0.02 -0.04 2.09 2.07 2jzkA9 GLU 34 HG2 0.00 0.03 -0.15 -0.04 2.34 2.18 2jzkA9 GLU 34 HB3 0.00 -0.10 -0.15 -0.04 1.99 1.70 2jzkA9 GLU 34 HG3 0.01 -0.02 -0.46 -0.04 2.34 1.83 2jzkA9 LEU 35 H -0.03 0.35 0.25 -0.55 8.37 8.39 2jzkA9 LEU 35 HA 0.02 0.22 0.91 -0.75 4.35 4.75 2jzkA9 LEU 35 HB2 -0.02 0.06 -0.31 -0.04 1.64 1.32 2jzkA9 LEU 35 HG 0.09 -0.05 -0.52 -0.04 1.64 1.11 2jzkA9 LEU 35 HD13 0.16 -0.01 -0.38 -0.04 0.93 0.66 2jzkA9 LEU 35 HD23 0.08 0.05 0.16 -0.04 0.89 1.14 2jzkA9 LEU 35 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.44 2jzkA9 ASP 36 H 0.04 0.25 0.12 -0.55 8.40 8.26 2jzkA9 ASP 36 HA 0.03 0.12 0.76 -0.75 4.63 4.78 2jzkA9 ASP 36 HB2 0.02 0.06 0.19 -0.04 2.71 2.94 2jzkA9 ASP 36 HB3 0.02 -0.05 0.02 -0.04 2.70 2.64 2jzkA9 LEU 37 H 0.07 0.65 0.42 -0.55 8.37 8.97 2jzkA9 LEU 37 HA 0.10 0.15 0.57 -0.75 4.35 4.42 2jzkA9 LEU 37 HB2 -0.04 0.03 0.00 -0.04 1.64 1.59 2jzkA9 LEU 37 HG 0.08 0.13 0.05 -0.04 1.64 1.86 2jzkA9 LEU 37 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.82 2jzkA9 LEU 37 HD23 0.16 -0.03 -0.22 -0.04 0.89 0.77 2jzkA9 LEU 37 HB3 -0.13 -0.00 0.02 -0.04 1.64 1.49 2jzkA9 ASP 38 H 0.13 0.28 0.06 -0.55 8.40 8.32 2jzkA9 ASP 38 HA 0.29 0.12 0.46 -0.75 4.63 4.75 2jzkA9 ASP 38 HB2 0.06 -0.22 0.28 -0.04 2.71 2.79 2jzkA9 ASP 38 HB3 0.08 0.07 0.18 -0.04 2.70 2.99 2jzkA9 THR 39 H -0.02 0.16 -0.89 -0.55 8.28 6.99 2jzkA9 THR 39 HA -0.01 0.08 0.57 -0.75 4.39 4.28 2jzkA9 THR 39 HB -0.01 -0.08 0.04 -0.04 4.32 4.23 2jzkA9 THR 39 HG23 -0.13 0.08 -0.06 -0.04 1.22 1.07 2jzkA9 CYS 40 H -0.10 0.27 -0.16 -0.55 8.50 7.95 2jzkA9 CYS 40 HA -0.01 0.31 0.69 -0.75 4.58 4.81 2jzkA9 CYS 40 HB2 -0.46 0.02 -0.16 -0.04 2.97 2.32 2jzkA9 CYS 40 HB3 0.01 -0.02 0.01 -0.04 2.97 2.93 2jzkA9 ILE 41 H -0.16 -0.05 0.07 -0.55 8.25 7.57 2jzkA9 ILE 41 HA -0.42 0.28 1.12 -0.75 4.18 4.40 2jzkA9 ILE 41 HB -0.79 -0.18 -0.07 -0.04 1.89 0.80 2jzkA9 ILE 41 HG12 -2.38 0.05 -0.21 -0.04 1.49 -1.09 2jzkA9 ILE 41 HG23 -0.96 0.02 -0.20 -0.04 0.93 -0.25 2jzkA9 ILE 41 HD13 -1.34 -0.04 -0.18 -0.04 0.88 -0.71 2jzkA9 ILE 41 HG13 -1.25 0.15 -0.14 -0.04 1.21 -0.07 2jzkA9 GLY 42 H -0.16 0.65 0.26 -0.55 8.43 8.64 2jzkA9 GLY 42 HA2 0.06 0.09 0.51 -0.51 4.01 4.15 2jzkA9 GLY 42 HA3 0.00 -0.04 0.12 -0.51 4.01 3.59 2jzkA9 ASN 43 H 0.03 0.18 0.01 -0.55 8.53 8.20 2jzkA9 ASN 43 HA 0.02 0.32 0.66 -0.75 4.76 5.00 2jzkA9 ASN 43 HB2 -0.01 -0.09 -0.24 -0.04 2.88 2.50 2jzkA9 ASN 43 HD21 -0.04 -0.12 -0.05 -0.04 7.03 6.79 2jzkA9 ASN 43 HD22 -0.01 0.50 -0.16 -0.04 7.74 8.03 2jzkA9 ASN 43 HB3 0.01 0.01 -0.39 -0.04 2.79 2.37 2jzkA9 PRO 44 HA -0.05 0.17 0.41 -0.51 4.44 4.46 2jzkA9 PRO 44 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 2jzkA9 PRO 44 HG2 0.01 0.06 0.00 -0.04 2.03 2.06 2jzkA9 PRO 44 HD2 0.02 0.16 -0.03 -0.04 3.68 3.79 2jzkA9 PRO 44 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 2jzkA9 PRO 44 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 2jzkA9 PRO 44 HD3 0.01 0.02 0.11 -0.04 3.65 3.75 2jzkA9 ASN 45 H 0.00 0.09 -0.33 -0.55 8.53 7.75 2jzkA9 ASN 45 HA -0.02 0.14 0.52 -0.75 4.76 4.64 2jzkA9 ASN 45 HB2 0.16 -0.03 -0.06 -0.04 2.88 2.91 2jzkA9 ASN 45 HD21 0.06 0.04 -0.02 -0.04 7.03 7.07 2jzkA9 ASN 45 HD22 0.04 0.01 -0.05 -0.04 7.74 7.71 2jzkA9 ASN 45 HB3 0.13 0.05 0.06 -0.04 2.79 2.98 2jzkA9 GLY 46 H -0.10 0.23 -0.55 -0.55 8.43 7.47 2jzkA9 GLY 46 HA2 -0.21 0.13 0.03 -0.51 4.01 3.45 2jzkA9 GLY 46 HA3 -0.41 0.16 0.76 -0.51 4.01 4.01 2jzkA9 PHE 47 H -0.03 -0.05 -0.14 -0.55 8.34 7.57 2jzkA9 PHE 47 HA -0.01 0.21 0.90 -0.75 4.62 4.97 2jzkA9 PHE 47 HB2 -0.00 -0.07 -0.06 -0.04 3.15 2.98 2jzkA9 PHE 47 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.12 2jzkA9 PHE 47 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 2jzkA9 PHE 47 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2jzkA9 PHE 47 HB3 -0.00 0.07 -0.08 -0.04 3.06 3.01 2jzkA9 LEU 48 H 0.13 0.17 0.07 -0.55 8.37 8.19 2jzkA9 LEU 48 HA -0.04 0.10 0.48 -0.75 4.35 4.14 2jzkA9 LEU 48 HB2 -0.00 0.03 -0.03 -0.04 1.64 1.59 2jzkA9 LEU 48 HG 0.02 0.05 -0.14 -0.04 1.64 1.53 2jzkA9 LEU 48 HD13 -0.00 -0.00 -0.27 -0.04 0.93 0.62 2jzkA9 LEU 48 HD23 0.01 -0.00 -0.26 -0.04 0.89 0.60 2jzkA9 LEU 48 HB3 -0.13 -0.05 -0.16 -0.04 1.64 1.26 2jzkA9 GLY 49 H -0.17 0.34 0.26 -0.55 8.43 8.32 2jzkA9 GLY 49 HA2 -0.07 0.02 0.44 -0.51 4.01 3.88 2jzkA9 GLY 49 HA3 0.01 0.11 0.33 -0.51 4.01 3.95 2jzkA9 TRP 50 H 0.27 0.15 0.19 -0.55 7.97 8.04 2jzkA9 TRP 50 HA -0.04 0.25 1.01 -0.75 4.62 5.09 2jzkA9 TRP 50 HB2 0.04 -0.03 0.20 -0.04 3.23 3.40 2jzkA9 TRP 50 HD1 0.01 -0.03 0.09 -0.04 7.22 7.24 2jzkA9 TRP 50 HE1 0.00 0.32 0.11 -0.04 10.20 10.59 2jzkA9 TRP 50 HE3 -0.11 0.12 -0.09 -0.04 7.59 7.47 2jzkA9 TRP 50 HZ2 0.03 -0.07 0.00 -0.04 7.44 7.37 2jzkA9 TRP 50 HZ3 -0.33 -0.01 -0.02 -0.04 7.13 6.73 2jzkA9 TRP 50 HH2 0.07 -0.06 -0.09 -0.04 7.19 7.07 2jzkA9 TRP 50 HB3 0.05 0.09 0.08 -0.04 3.23 3.42 2jzkA9 GLY 51 H 0.10 0.69 0.23 -0.55 8.43 8.90 2jzkA9 GLY 51 HA2 0.12 0.03 0.42 -0.51 4.01 4.06 2jzkA9 GLY 51 HA3 0.08 0.02 0.40 -0.51 4.01 4.01 2jzkA9 MET 52 H 0.02 0.05 -0.07 -0.55 8.47 7.92 2jzkA9 MET 52 HA 0.03 0.22 0.64 -0.75 4.52 4.66 2jzkA9 MET 52 HB2 0.02 -0.00 -0.00 -0.04 2.15 2.13 2jzkA9 MET 52 HG2 0.02 -0.04 0.12 -0.04 2.63 2.68 2jzkA9 MET 52 HE3 0.01 -0.00 0.07 -0.04 2.10 2.14 2jzkA9 MET 52 HB3 0.01 -0.03 0.03 -0.04 2.03 2.00 2jzkA9 MET 52 HG3 0.02 0.05 0.01 -0.04 2.56 2.61 2jzkA9 GLN 53 H 0.02 0.18 0.08 -0.55 8.47 8.19 2jzkA9 GLN 53 HA 0.01 0.21 0.57 -0.75 4.36 4.39 2jzkA9 GLN 53 HB2 0.02 -0.01 0.19 -0.04 2.15 2.30 2jzkA9 GLN 53 HG2 0.02 -0.05 -0.07 -0.04 2.40 2.25 2jzkA9 GLN 53 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.86 2jzkA9 GLN 53 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2jzkA9 GLN 53 HB3 0.01 0.16 -0.27 -0.04 2.02 1.88 2jzkA9 GLN 53 HG3 0.02 -0.02 -0.22 -0.04 2.39 2.13 2jzkA9 ASN 54 H 0.05 0.68 0.36 -0.55 8.53 9.07 2jzkA9 ASN 54 HA 0.01 -0.06 0.39 -0.75 4.76 4.34 2jzkA9 ASN 54 HB2 0.05 0.19 -0.21 -0.04 2.88 2.87 2jzkA9 ASN 54 HD21 0.17 0.03 0.01 -0.04 7.03 7.20 2jzkA9 ASN 54 HD22 0.61 -0.06 0.04 -0.04 7.74 8.30 2jzkA9 ASN 54 HB3 0.14 -0.04 0.26 -0.04 2.79 3.10 2jzkA9 PHE 55 H 0.25 0.33 0.01 -0.55 8.34 8.38 2jzkA9 PHE 55 HA -0.07 0.04 0.25 -0.75 4.62 4.08 2jzkA9 PHE 55 HB2 -0.12 0.02 -0.27 -0.04 3.15 2.73 2jzkA9 PHE 55 HD2 -0.14 -0.01 -0.16 -0.04 7.28 6.93 2jzkA9 PHE 55 HE2 -0.13 -0.05 -0.13 -0.04 7.38 7.04 2jzkA9 PHE 55 HZ -0.11 0.08 -0.07 -0.04 7.32 7.18 2jzkA9 PHE 55 HB3 -0.16 0.18 -0.64 -0.04 3.06 2.41 2jzkA9 SER 56 H -0.69 -0.01 -0.35 -0.55 8.46 6.86 2jzkA9 SER 56 HA -0.81 0.15 0.23 -0.75 4.49 3.31 2jzkA9 SER 56 HB2 -0.81 -0.07 -0.08 -0.04 3.95 2.95 2jzkA9 SER 56 HB3 -0.58 -0.03 -0.05 -0.04 3.93 3.22 2jzkA9 HIS 57 H -0.21 0.21 -0.40 -0.55 8.41 7.46 2jzkA9 HIS 57 HA -0.11 0.14 0.51 -0.75 4.63 4.42 2jzkA9 HIS 57 HB2 -0.08 0.11 0.09 -0.04 3.26 3.34 2jzkA9 HIS 57 HD2 -0.07 0.05 -0.01 -0.04 6.97 6.90 2jzkA9 HIS 57 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.61 2jzkA9 HIS 57 HB3 -0.07 0.02 0.11 -0.04 3.20 3.22 2jzkA9 SER 58 H -0.10 0.23 -0.66 -0.55 8.46 7.39 2jzkA9 SER 58 HA -0.04 0.20 0.80 -0.75 4.49 4.71 2jzkA9 SER 58 HB2 -0.01 -0.11 -0.03 -0.04 3.95 3.76 2jzkA9 SER 58 HB3 -0.04 0.15 0.11 -0.04 3.93 4.10 2jzkA9 SER 59 H -0.12 0.28 -0.22 -0.55 8.46 7.85 2jzkA9 SER 59 HA -0.04 0.22 0.91 -0.75 4.49 4.82 2jzkA9 SER 59 HB2 -0.14 -0.05 -0.17 -0.04 3.95 3.56 2jzkA9 SER 59 HB3 0.01 -0.05 -0.28 -0.04 3.93 3.57 2jzkA9 GLU 60 H -0.03 0.64 0.21 -0.55 8.60 8.87 2jzkA9 GLU 60 HA -0.05 0.17 0.87 -0.75 4.29 4.53 2jzkA9 GLU 60 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 2jzkA9 GLU 60 HG2 -0.04 0.02 -0.08 -0.04 2.34 2.21 2jzkA9 GLU 60 HB3 -0.02 -0.07 0.07 -0.04 1.99 1.93 2jzkA9 GLU 60 HG3 -0.04 -0.02 -0.47 -0.04 2.34 1.77 2jzkA9 ASP 61 H -0.03 0.16 0.14 -0.55 8.40 8.12 2jzkA9 ASP 61 HA -0.01 0.03 0.36 -0.75 4.63 4.26 2jzkA9 ASP 61 HB2 -0.01 -0.00 -0.05 -0.04 2.71 2.61 2jzkA9 ASP 61 HB3 -0.00 0.11 0.08 -0.04 2.70 2.85 2jzkA9 ILE 62 H -0.02 0.10 0.02 -0.55 8.25 7.80 2jzkA9 ILE 62 HA 0.03 0.25 0.80 -0.75 4.18 4.51 2jzkA9 ILE 62 HB -0.03 -0.00 0.16 -0.04 1.89 1.98 2jzkA9 ILE 62 HG12 0.02 -0.02 -0.30 -0.04 1.49 1.15 2jzkA9 ILE 62 HG23 0.07 0.04 -0.19 -0.04 0.93 0.81 2jzkA9 ILE 62 HD13 -0.22 0.08 -0.12 -0.04 0.88 0.58 2jzkA9 ILE 62 HG13 -0.05 -0.11 -0.38 -0.04 1.21 0.62 2jzkA9 LYS 63 H 0.03 0.95 0.38 -0.55 8.42 9.23 2jzkA9 LYS 63 HA 0.02 0.07 0.75 -0.75 4.32 4.41 2jzkA9 LYS 63 HB2 0.01 0.04 -0.23 -0.04 1.87 1.64 2jzkA9 LYS 63 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 2jzkA9 LYS 63 HD2 0.02 -0.25 0.18 -0.04 1.69 1.60 2jzkA9 LYS 63 HE2 0.01 0.11 0.05 -0.04 2.99 3.12 2jzkA9 LYS 63 HB3 0.01 0.04 -0.04 -0.04 1.79 1.77 2jzkA9 LYS 63 HG3 0.02 0.08 -0.22 -0.04 1.46 1.29 2jzkA9 LYS 63 HD3 0.01 0.04 0.08 -0.04 1.68 1.77 2jzkA9 LYS 63 HE3 0.01 -0.02 0.07 -0.04 2.99 3.00 2jzkA9 LEU 64 H 0.03 0.19 0.10 -0.55 8.37 8.15 2jzkA9 LEU 64 HA 0.05 0.07 0.82 -0.75 4.35 4.53 2jzkA9 LEU 64 HB2 0.04 0.12 0.07 -0.04 1.64 1.83 2jzkA9 LEU 64 HG 0.06 -0.00 -0.19 -0.04 1.64 1.47 2jzkA9 LEU 64 HD13 0.10 0.04 -0.39 -0.04 0.93 0.64 2jzkA9 LEU 64 HD23 0.10 -0.04 -0.27 -0.04 0.89 0.64 2jzkA9 LEU 64 HB3 0.05 -0.30 -0.10 -0.04 1.64 1.25 2jzkA9 GLU 65 H 0.03 0.37 0.28 -0.55 8.60 8.73 2jzkA9 GLU 65 HA 0.02 0.19 0.47 -0.75 4.29 4.21 2jzkA9 GLU 65 HB2 0.02 0.07 0.03 -0.04 2.09 2.17 2jzkA9 GLU 65 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 2jzkA9 GLU 65 HB3 0.02 -0.14 0.08 -0.04 1.99 1.92 2jzkA9 GLU 65 HG3 0.01 -0.00 -0.23 -0.04 2.34 2.08 2jzkA9 GLU 66 H 0.02 0.11 0.15 -0.55 8.60 8.33 2jzkA9 GLU 66 HA 0.00 0.28 0.56 -0.75 4.29 4.38 2jzkA9 GLU 66 HB2 0.01 -0.42 0.14 -0.04 2.09 1.78 2jzkA9 GLU 66 HG2 0.01 0.13 -0.03 -0.04 2.34 2.41 2jzkA9 GLU 66 HB3 -0.01 0.13 0.16 -0.04 1.99 2.24 2jzkA9 GLU 66 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 2jzkA9 GLY 67 H 0.02 0.10 -0.99 -0.55 8.43 7.01 2jzkA9 GLY 67 HA2 0.02 0.15 0.20 -0.51 4.01 3.87 2jzkA9 GLY 67 HA3 -0.00 0.19 0.51 -0.51 4.01 4.19 2jzkA9 GLY 68 H 0.03 -0.15 -0.31 -0.55 8.43 7.45 2jzkA9 GLY 68 HA2 0.15 0.06 0.15 -0.51 4.01 3.86 2jzkA9 GLY 68 HA3 -0.04 0.21 0.49 -0.51 4.01 4.16 2jzkA9 ARG 69 H -0.02 0.18 -0.15 -0.55 8.46 7.92 2jzkA9 ARG 69 HA -0.01 0.14 0.45 -0.75 4.34 4.17 2jzkA9 ARG 69 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.92 2jzkA9 ARG 69 HG2 -0.10 -0.02 -0.11 -0.04 1.67 1.40 2jzkA9 ARG 69 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2jzkA9 ARG 69 HB3 0.01 0.03 -0.03 -0.04 1.80 1.76 2jzkA9 ARG 69 HG3 -0.04 0.11 -0.04 -0.04 1.67 1.66 2jzkA9 ARG 69 HD3 -0.08 -0.08 -0.07 -0.04 3.22 2.95 2jzkA9 LYS 70 H 0.04 -0.11 -0.03 -0.55 8.42 7.77 2jzkA9 LYS 70 HA 0.07 0.24 1.03 -0.75 4.32 4.91 2jzkA9 LYS 70 HB2 0.04 0.06 -0.14 -0.04 1.87 1.78 2jzkA9 LYS 70 HG2 0.03 0.02 -0.13 -0.04 1.46 1.33 2jzkA9 LYS 70 HD2 0.06 -0.01 -0.23 -0.04 1.69 1.48 2jzkA9 LYS 70 HE2 0.03 0.01 -0.17 -0.04 2.99 2.82 2jzkA9 LYS 70 HB3 0.03 -0.24 0.09 -0.04 1.79 1.63 2jzkA9 LYS 70 HG3 0.04 0.13 -0.14 -0.04 1.46 1.44 2jzkA9 LYS 70 HD3 0.04 -0.00 -0.12 -0.04 1.68 1.56 2jzkA9 LYS 70 HE3 0.04 -0.02 -0.59 -0.04 2.99 2.38 2jzkA9 LEU 71 H 0.05 0.76 0.28 -0.55 8.37 8.91 2jzkA9 LEU 71 HA 0.05 0.07 0.95 -0.75 4.35 4.66 2jzkA9 LEU 71 HB2 0.06 -0.03 -0.16 -0.04 1.64 1.47 2jzkA9 LEU 71 HG 0.07 0.02 -0.25 -0.04 1.64 1.44 2jzkA9 LEU 71 HD13 0.10 0.01 -0.22 -0.04 0.93 0.78 2jzkA9 LEU 71 HD23 0.08 0.01 -0.45 -0.04 0.89 0.49 2jzkA9 LEU 71 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.60 2jzkA9 THR 72 H 0.04 0.72 0.40 -0.55 8.28 8.89 2jzkA9 THR 72 HA 0.02 0.17 1.24 -0.75 4.39 5.07 2jzkA9 THR 72 HB 0.02 0.08 -0.00 -0.04 4.32 4.37 2jzkA9 THR 72 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.05 2jzkA9 CYS 73 H 0.03 0.64 0.46 -0.55 8.50 9.08 2jzkA9 CYS 73 HA 0.02 0.56 0.75 -0.75 4.58 5.16 2jzkA9 CYS 73 HB2 0.04 0.05 -0.22 -0.04 2.97 2.80 2jzkA9 CYS 73 HB3 0.07 -0.08 -0.21 -0.04 2.97 2.70 2jzkA9 ARG 74 H 0.00 0.87 0.27 -0.55 8.46 9.05 2jzkA9 ARG 74 HA 0.00 0.09 1.15 -0.75 4.34 4.83 2jzkA9 ARG 74 HB2 -0.00 -0.08 0.03 -0.04 1.90 1.81 2jzkA9 ARG 74 HG2 -0.02 0.03 -0.48 -0.04 1.67 1.16 2jzkA9 ARG 74 HD2 -0.00 -0.05 -0.11 -0.04 3.22 3.02 2jzkA9 ARG 74 HB3 -0.01 -0.00 0.15 -0.04 1.80 1.90 2jzkA9 ARG 74 HG3 -0.01 0.04 -0.44 -0.04 1.67 1.22 2jzkA9 ARG 74 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.01 2jzkA9 PRO 75 HA -0.02 0.11 0.57 -0.51 4.44 4.58 2jzkA9 PRO 75 HB2 -0.08 -0.03 -0.25 -0.04 2.28 1.89 2jzkA9 PRO 75 HG2 -0.07 0.18 0.10 -0.04 2.03 2.19 2jzkA9 PRO 75 HD2 -0.01 0.13 0.50 -0.04 3.68 4.26 2jzkA9 PRO 75 HB3 -0.00 -0.10 -0.17 -0.04 2.02 1.71 2jzkA9 PRO 75 HG3 -0.00 -0.16 -0.08 -0.04 2.03 1.75 2jzkA9 PRO 75 HD3 0.01 0.19 0.05 -0.04 3.65 3.86 2jzkA9 LYS 76 H -0.06 0.75 0.36 -0.55 8.42 8.91 2jzkA9 LYS 76 HA -0.12 0.11 0.67 -0.75 4.32 4.23 2jzkA9 LYS 76 HB2 -0.10 -0.12 -0.31 -0.04 1.87 1.30 2jzkA9 LYS 76 HG2 -0.05 -0.03 -0.21 -0.04 1.46 1.13 2jzkA9 LYS 76 HD2 -0.05 -0.04 -0.30 -0.04 1.69 1.26 2jzkA9 LYS 76 HE2 -0.06 -0.01 -0.17 -0.04 2.99 2.71 2jzkA9 LYS 76 HB3 -0.06 0.04 -0.28 -0.04 1.79 1.45 2jzkA9 LYS 76 HG3 -0.06 0.12 -0.21 -0.04 1.46 1.27 2jzkA9 LYS 76 HD3 -0.09 -0.05 -0.38 -0.04 1.68 1.12 2jzkA9 LYS 76 HE3 -0.07 -0.10 -0.08 -0.04 2.99 2.70 2jzkA9 THR 77 H -0.29 0.44 0.07 -0.55 8.28 7.95 2jzkA9 THR 77 HA -0.18 0.20 0.68 -0.75 4.39 4.34 2jzkA9 THR 77 HB -0.31 0.14 0.13 -0.04 4.32 4.24 2jzkA9 THR 77 HG23 -1.03 0.02 0.16 -0.04 1.22 0.33 2jzkA9 VAL 78 H -0.13 0.26 0.25 -0.55 8.24 8.06 2jzkA9 VAL 78 HA -0.10 0.17 0.37 -0.75 4.13 3.81 2jzkA9 VAL 78 HB -0.05 0.03 0.11 -0.04 2.12 2.17 2jzkA9 VAL 78 HG13 -0.05 0.03 0.06 -0.04 0.97 0.97 2jzkA9 VAL 78 HG23 -0.06 0.01 0.01 -0.04 0.95 0.86 2jzkA9 ASP 79 H -0.23 0.02 -0.44 -0.55 8.40 7.21 2jzkA9 ASP 79 HA -0.03 0.09 0.41 -0.75 4.63 4.35 2jzkA9 ASP 79 HB2 -0.36 -0.05 0.05 -0.04 2.71 2.31 2jzkA9 ASP 79 HB3 0.12 0.04 0.02 -0.04 2.70 2.84 2jzkA9 GLY 80 H -0.30 -0.07 -0.19 -0.55 8.43 7.31 2jzkA9 GLY 80 HA2 0.07 0.16 0.46 -0.51 4.01 4.19 2jzkA9 GLY 80 HA3 0.32 -0.00 0.25 -0.51 4.01 4.07 2jzkA9 GLY 81 H -0.32 0.11 0.24 -0.55 8.43 7.91 2jzkA9 GLY 81 HA2 -0.11 0.09 0.21 -0.51 4.01 3.68 2jzkA9 GLY 81 HA3 -0.02 0.18 0.81 -0.51 4.01 4.47 2jzkA9 PHE 82 H -0.63 -0.03 0.16 -0.55 8.34 7.28 2jzkA9 PHE 82 HA -0.03 0.25 0.93 -0.75 4.62 5.02 2jzkA9 PHE 82 HB2 -0.02 0.04 0.03 -0.04 3.15 3.16 2jzkA9 PHE 82 HD2 -0.03 0.06 -0.18 -0.04 7.28 7.09 2jzkA9 PHE 82 HE2 -0.02 0.06 -0.13 -0.04 7.38 7.25 2jzkA9 PHE 82 HZ -0.02 0.02 -0.05 -0.04 7.32 7.24 2jzkA9 PHE 82 HB3 -0.02 0.06 -0.07 -0.04 3.06 2.98 2jzkA9 ARG 83 H 0.09 0.29 0.21 -0.55 8.46 8.50 2jzkA9 ARG 83 HA 0.01 0.01 0.38 -0.75 4.34 3.98 2jzkA9 ARG 83 HB2 -0.13 -0.26 -0.25 -0.04 1.90 1.22 2jzkA9 ARG 83 HG2 -0.22 0.07 0.12 -0.04 1.67 1.60 2jzkA9 ARG 83 HD2 -0.26 -0.09 0.30 -0.04 3.22 3.12 2jzkA9 ARG 83 HB3 -0.09 0.56 0.34 -0.04 1.80 2.56 2jzkA9 ARG 83 HG3 -0.20 -0.05 0.25 -0.04 1.67 1.63 2jzkA9 ARG 83 HD3 -0.23 0.02 -0.07 -0.04 3.22 2.90 2jzkA9 GLU 84 H -0.09 0.32 0.27 -0.55 8.60 8.55 2jzkA9 GLU 84 HA -0.00 0.14 0.92 -0.75 4.29 4.60 2jzkA9 GLU 84 HB2 -0.03 0.08 0.07 -0.04 2.09 2.17 2jzkA9 GLU 84 HG2 -0.04 -0.09 -0.13 -0.04 2.34 2.04 2jzkA9 GLU 84 HB3 0.01 -0.03 0.20 -0.04 1.99 2.14 2jzkA9 GLU 84 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2jzkA9 ARG 85 H 0.01 0.12 0.24 -0.55 8.46 8.28 2jzkA9 ARG 85 HA 0.00 0.22 1.17 -0.75 4.34 4.98 2jzkA9 ARG 85 HB2 0.01 -0.01 0.01 -0.04 1.90 1.86 2jzkA9 ARG 85 HG2 0.02 0.07 -0.05 -0.04 1.67 1.67 2jzkA9 ARG 85 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 2jzkA9 ARG 85 HB3 0.01 -0.04 0.05 -0.04 1.80 1.77 2jzkA9 ARG 85 HG3 0.01 -0.00 -0.29 -0.04 1.67 1.35 2jzkA9 ARG 85 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 2jzkA9 GLN 86 H 0.02 0.71 0.43 -0.55 8.47 9.08 2jzkA9 GLN 86 HA 0.03 0.06 0.56 -0.75 4.36 4.26 2jzkA9 GLN 86 HB2 0.06 -0.11 0.26 -0.04 2.15 2.32 2jzkA9 GLN 86 HG2 0.03 0.07 -0.15 -0.04 2.40 2.31 2jzkA9 GLN 86 HE21 0.06 0.08 -0.05 -0.04 6.97 7.01 2jzkA9 GLN 86 HE22 0.43 -0.04 0.14 -0.04 7.69 8.17 2jzkA9 GLN 86 HB3 0.07 0.16 -0.01 -0.04 2.02 2.20 2jzkA9 GLN 86 HG3 0.04 -0.03 -0.14 -0.04 2.39 2.21 2jzkA9 GLY 87 H 0.03 0.22 0.25 -0.55 8.43 8.39 2jzkA9 GLY 87 HA2 0.01 0.23 1.18 -0.51 4.01 4.93 2jzkA9 GLY 87 HA3 0.02 -0.05 0.31 -0.51 4.01 3.79 2jzkA9 ILE 88 H -0.01 0.82 0.39 -0.55 8.25 8.90 2jzkA9 ILE 88 HA 0.02 0.22 0.94 -0.75 4.18 4.60 2jzkA9 ILE 88 HB -0.15 0.02 -0.19 -0.04 1.89 1.54 2jzkA9 ILE 88 HG12 -0.00 0.10 -0.21 -0.04 1.49 1.34 2jzkA9 ILE 88 HG23 -0.24 0.01 -0.11 -0.04 0.93 0.55 2jzkA9 ILE 88 HD13 -0.93 -0.02 -0.23 -0.04 0.88 -0.34 2jzkA9 ILE 88 HG13 -0.03 0.02 0.01 -0.04 1.21 1.17 2jzkA9 ASP 89 H 0.15 0.21 0.16 -0.55 8.40 8.37 2jzkA9 ASP 89 HA 0.12 0.12 0.82 -0.75 4.63 4.93 2jzkA9 ASP 89 HB2 0.19 0.03 0.20 -0.04 2.71 3.09 2jzkA9 ASP 89 HB3 0.12 -0.02 0.08 -0.04 2.70 2.84 2jzkA9 LEU 90 H 0.16 0.62 0.30 -0.55 8.37 8.90 2jzkA9 LEU 90 HA 0.55 0.16 0.72 -0.75 4.35 5.01 2jzkA9 LEU 90 HB2 0.25 0.18 0.05 -0.04 1.64 2.07 2jzkA9 LEU 90 HG 0.14 -0.07 -0.21 -0.04 1.64 1.45 2jzkA9 LEU 90 HD13 0.17 0.00 -0.23 -0.04 0.93 0.83 2jzkA9 LEU 90 HD23 0.12 0.01 -0.29 -0.04 0.89 0.68 2jzkA9 LEU 90 HB3 0.34 -0.04 0.15 -0.04 1.64 2.04 2jzkA9 ASN 91 H 0.16 0.18 -0.67 -0.55 8.53 7.65 2jzkA9 ASN 91 HA 0.06 0.07 0.40 -0.75 4.76 4.54 2jzkA9 ASN 91 HB2 0.02 0.02 -0.01 -0.04 2.88 2.86 2jzkA9 ASN 91 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.98 2jzkA9 ASN 91 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 2jzkA9 ASN 91 HB3 -0.01 0.09 0.06 -0.04 2.79 2.89 2jzkA9 ARG 92 H 0.02 -0.02 -0.76 -0.55 8.46 7.15 2jzkA9 ARG 92 HA -0.26 0.27 0.70 -0.75 4.34 4.29 2jzkA9 ARG 92 HB2 -0.98 -0.07 -0.00 -0.04 1.90 0.80 2jzkA9 ARG 92 HG2 -0.48 0.08 -0.07 -0.04 1.67 1.17 2jzkA9 ARG 92 HD2 -0.84 -0.02 0.01 -0.04 3.22 2.33 2jzkA9 ARG 92 HB3 -0.69 0.07 0.14 -0.04 1.80 1.28 2jzkA9 ARG 92 HG3 -0.75 -0.07 -0.06 -0.04 1.67 0.76 2jzkA9 ARG 92 HD3 -2.24 -0.05 0.01 -0.04 3.22 0.90 2jzkA9 ILE 93 H 0.12 0.32 -0.27 -0.55 8.25 7.86 2jzkA9 ILE 93 HA 0.07 0.21 0.98 -0.75 4.18 4.69 2jzkA9 ILE 93 HB 0.24 0.01 0.15 -0.04 1.89 2.24 2jzkA9 ILE 93 HG12 0.34 -0.06 -0.07 -0.04 1.49 1.65 2jzkA9 ILE 93 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 2jzkA9 ILE 93 HD13 0.42 0.03 -0.32 -0.04 0.88 0.96 2jzkA9 ILE 93 HG13 0.22 -0.02 -0.07 -0.04 1.21 1.29 2jzkA9 GLN 94 H 0.02 0.66 0.25 -0.55 8.47 8.84 2jzkA9 GLN 94 HA 0.12 0.05 0.82 -0.75 4.36 4.59 2jzkA9 GLN 94 HB2 -0.03 0.07 -0.04 -0.04 2.15 2.10 2jzkA9 GLN 94 HG2 0.01 0.06 -0.28 -0.04 2.40 2.15 2jzkA9 GLN 94 HE21 0.07 -0.14 -0.37 -0.04 6.97 6.49 2jzkA9 GLN 94 HE22 0.04 0.06 -0.38 -0.04 7.69 7.37 2jzkA9 GLN 94 HB3 0.01 -0.01 -0.21 -0.04 2.02 1.77 2jzkA9 GLN 94 HG3 -0.04 0.02 -0.12 -0.04 2.39 2.21 2jzkA9 ASN 95 H 0.11 0.18 0.00 -0.55 8.53 8.28 2jzkA9 ASN 95 HA 0.06 0.25 0.72 -0.75 4.76 5.03 2jzkA9 ASN 95 HB2 0.09 -0.01 -0.27 -0.04 2.88 2.65 2jzkA9 ASN 95 HD21 0.11 -0.03 -0.02 -0.04 7.03 7.05 2jzkA9 ASN 95 HD22 0.09 0.07 0.05 -0.04 7.74 7.91 2jzkA9 ASN 95 HB3 0.16 -0.03 -0.16 -0.04 2.79 2.72 2jzkA9 VAL 96 H 0.02 0.71 0.19 -0.55 8.24 8.61 2jzkA9 VAL 96 HA 0.01 0.11 0.71 -0.75 4.13 4.20 2jzkA9 VAL 96 HB 0.01 0.03 0.15 -0.04 2.12 2.26 2jzkA9 VAL 96 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 2jzkA9 VAL 96 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 2jzkA9 ASN 97 H 0.00 0.31 0.18 -0.55 8.53 8.48 2jzkA9 ASN 97 HA -0.01 -0.02 0.40 -0.75 4.76 4.37 2jzkA9 ASN 97 HB2 -0.00 0.19 -0.23 -0.04 2.88 2.80 2jzkA9 ASN 97 HD21 -0.01 0.04 0.02 -0.04 7.03 7.03 2jzkA9 ASN 97 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 2jzkA9 ASN 97 HB3 -0.00 -0.02 0.27 -0.04 2.79 2.99 2jzkA9 GLY 98 H 0.02 0.18 -0.72 -0.55 8.43 7.36 2jzkA9 GLY 98 HA2 0.04 0.09 -0.21 -0.51 4.01 3.43 2jzkA9 GLY 98 HA3 0.02 0.15 0.67 -0.51 4.01 4.35 2jzkA9 ARG 99 H 0.02 0.45 -0.52 -0.55 8.46 7.86 2jzkA9 ARG 99 HA 0.03 0.09 0.63 -0.75 4.34 4.34 2jzkA9 ARG 99 HB2 0.02 0.08 0.06 -0.04 1.90 2.02 2jzkA9 ARG 99 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.61 2jzkA9 ARG 99 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2jzkA9 ARG 99 HB3 0.02 0.02 -0.04 -0.04 1.80 1.76 2jzkA9 ARG 99 HG3 0.02 -0.02 -0.15 -0.04 1.67 1.48 2jzkA9 ARG 99 HD3 0.01 0.10 -0.06 -0.04 3.22 3.24 2jzkA9 LEU 100 H 0.02 0.13 0.09 -0.55 8.37 8.06 2jzkA9 LEU 100 HA 0.01 0.11 0.54 -0.75 4.35 4.26 2jzkA9 LEU 100 HB2 -0.02 0.01 -0.11 -0.04 1.64 1.47 2jzkA9 LEU 100 HG -0.16 0.01 -0.28 -0.04 1.64 1.18 2jzkA9 LEU 100 HD13 -0.11 0.00 -0.32 -0.04 0.93 0.46 2jzkA9 LEU 100 HD23 -0.33 -0.02 -0.15 -0.04 0.89 0.35 2jzkA9 LEU 100 HB3 -0.03 -0.03 -0.24 -0.04 1.64 1.30 2jzkA9 VAL 101 H 0.02 0.84 0.42 -0.55 8.24 8.97 2jzkA9 VAL 101 HA 0.06 0.12 0.96 -0.75 4.13 4.51 2jzkA9 VAL 101 HB 0.00 0.00 -0.00 -0.04 2.12 2.08 2jzkA9 VAL 101 HG13 0.03 0.05 0.04 -0.04 0.97 1.05 2jzkA9 VAL 101 HG23 0.02 0.04 -0.22 -0.04 0.95 0.74 2jzkA9 PHE 102 H 0.18 0.12 0.17 -0.55 8.34 8.26 2jzkA9 PHE 102 HA -0.02 0.12 0.73 -0.75 4.62 4.69 2jzkA9 PHE 102 HB2 0.08 -0.03 0.04 -0.04 3.15 3.20 2jzkA9 PHE 102 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.11 2jzkA9 PHE 102 HE2 -0.48 0.01 -0.04 -0.04 7.38 6.82 2jzkA9 PHE 102 HZ -0.08 0.03 -0.02 -0.04 7.32 7.20 2jzkA9 PHE 102 HB3 0.03 -0.02 0.15 -0.04 3.06 3.18 2jzkA9 GLN 103 H -0.60 0.79 0.31 -0.55 8.47 8.42 2jzkA9 GLN 103 HA -0.55 0.21 0.74 -0.75 4.36 4.01 2jzkA9 GLN 103 HB2 -0.21 -0.01 -0.20 -0.04 2.15 1.68 2jzkA9 GLN 103 HG2 -0.22 -0.01 0.03 -0.04 2.40 2.16 2jzkA9 GLN 103 HE21 -0.09 0.02 -0.10 -0.04 6.97 6.76 2jzkA9 GLN 103 HE22 -0.06 -0.02 -0.08 -0.04 7.69 7.48 2jzkA9 GLN 103 HB3 -0.29 0.03 0.05 -0.04 2.02 1.77 2jzkA9 GLN 103 HG3 -0.19 0.03 0.01 -0.04 2.39 2.19