============================================================================= 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 4.753 5.661 -0.761 -99.200 -91.000 TRP 30 1.040 17.441 8.538 -3.719 -99.200 -91.000 TRP6 30 1.020 15.243 9.381 -3.656 -99.200 -91.000 PHE 47 1.000 -18.038 -2.825 -1.263 -99.200 -91.000 TRP 50 1.040 -6.455 4.415 3.920 -99.200 -91.000 TRP6 50 1.020 -4.295 3.695 4.525 -99.200 -91.000 PHE 55 1.000 -3.990 -4.241 1.876 -99.200 -91.000 HIS 57 0.900 -3.253 -12.648 5.969 -99.200 -91.000 PHE 82 1.000 -17.873 -15.638 -2.639 -99.200 -91.000 PHE 102 1.000 -2.001 5.159 8.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzkA4 MET 1 H -0.00 0.00 0.06 -0.55 8.47 7.98 2jzkA4 MET 1 HA 0.00 -0.13 0.22 -0.75 4.52 3.85 2jzkA4 MET 1 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 2jzkA4 MET 1 HG2 0.00 0.02 0.00 -0.04 2.63 2.61 2jzkA4 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2jzkA4 MET 1 HB3 0.01 0.04 -0.04 -0.04 2.03 1.99 2jzkA4 MET 1 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 2jzkA4 SER 2 H 0.00 0.03 0.10 -0.55 8.46 8.05 2jzkA4 SER 2 HA 0.08 0.40 0.86 -0.75 4.49 5.08 2jzkA4 SER 2 HB2 -0.04 -0.15 0.01 -0.04 3.95 3.73 2jzkA4 SER 2 HB3 0.16 0.16 0.19 -0.04 3.93 4.39 2jzkA4 TYR 3 H 0.42 0.74 0.30 -0.55 8.29 9.19 2jzkA4 TYR 3 HA 0.05 -0.02 0.42 -0.75 4.56 4.26 2jzkA4 TYR 3 HB2 0.07 0.00 -0.12 -0.04 3.06 2.97 2jzkA4 TYR 3 HD2 0.07 0.18 -0.06 -0.04 7.15 7.30 2jzkA4 TYR 3 HE2 0.07 0.08 -0.08 -0.04 6.85 6.87 2jzkA4 TYR 3 HB3 0.06 0.05 -0.20 -0.04 2.98 2.84 2jzkA4 ALA 4 H -0.78 0.12 -0.27 -0.55 8.40 6.92 2jzkA4 ALA 4 HA -0.31 0.11 0.23 -0.75 4.34 3.62 2jzkA4 ALA 4 HB3 -0.39 0.01 -0.09 -0.04 1.41 0.90 2jzkA4 ASP 5 H -0.07 0.23 -0.64 -0.55 8.40 7.37 2jzkA4 ASP 5 HA -0.01 0.07 0.44 -0.75 4.63 4.38 2jzkA4 ASP 5 HB2 0.01 0.29 0.09 -0.04 2.71 3.05 2jzkA4 ASP 5 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2jzkA4 SER 6 H 0.06 0.49 -0.36 -0.55 8.46 8.10 2jzkA4 SER 6 HA 0.14 0.15 0.68 -0.75 4.49 4.71 2jzkA4 SER 6 HB2 0.08 0.00 0.10 -0.04 3.95 4.10 2jzkA4 SER 6 HB3 0.05 -0.03 0.21 -0.04 3.93 4.12 2jzkA4 SER 7 H 0.12 0.36 -0.08 -0.55 8.46 8.32 2jzkA4 SER 7 HA 0.52 0.25 0.87 -0.75 4.49 5.38 2jzkA4 SER 7 HB2 0.25 -0.02 -0.28 -0.04 3.95 3.86 2jzkA4 SER 7 HB3 0.10 -0.13 -0.36 -0.04 3.93 3.50 2jzkA4 ARG 8 H -0.13 0.54 0.27 -0.55 8.46 8.58 2jzkA4 ARG 8 HA -0.16 0.19 0.84 -0.75 4.34 4.46 2jzkA4 ARG 8 HB2 -0.37 -0.06 0.11 -0.04 1.90 1.54 2jzkA4 ARG 8 HG2 -1.72 0.06 -0.02 -0.04 1.67 -0.05 2jzkA4 ARG 8 HD2 -0.57 -0.01 -0.05 -0.04 3.22 2.55 2jzkA4 ARG 8 HB3 -0.57 0.09 -0.16 -0.04 1.80 1.13 2jzkA4 ARG 8 HG3 -0.62 -0.04 -0.25 -0.04 1.67 0.72 2jzkA4 ARG 8 HD3 -1.30 0.04 -0.08 -0.04 3.22 1.85 2jzkA4 ASN 9 H -0.15 0.17 0.16 -0.55 8.53 8.17 2jzkA4 ASN 9 HA -0.07 0.06 0.34 -0.75 4.76 4.33 2jzkA4 ASN 9 HB2 -0.13 0.07 -0.02 -0.04 2.88 2.76 2jzkA4 ASN 9 HD21 -0.19 0.00 -0.08 -0.04 7.03 6.72 2jzkA4 ASN 9 HD22 -0.18 0.03 -0.04 -0.04 7.74 7.50 2jzkA4 ASN 9 HB3 -0.07 0.02 0.17 -0.04 2.79 2.87 2jzkA4 ALA 10 H -0.02 0.07 -0.07 -0.55 8.40 7.83 2jzkA4 ALA 10 HA 0.09 0.21 0.61 -0.75 4.34 4.50 2jzkA4 ALA 10 HB3 0.12 -0.01 -0.08 -0.04 1.41 1.40 2jzkA4 VAL 11 H 0.05 0.85 0.42 -0.55 8.24 9.02 2jzkA4 VAL 11 HA 0.02 0.17 0.92 -0.75 4.13 4.49 2jzkA4 VAL 11 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 2jzkA4 VAL 11 HG13 -0.00 0.03 -0.21 -0.04 0.97 0.75 2jzkA4 VAL 11 HG23 0.01 0.05 -0.08 -0.04 0.95 0.90 2jzkA4 LEU 12 H 0.01 0.20 0.14 -0.55 8.37 8.18 2jzkA4 LEU 12 HA 0.02 0.23 0.94 -0.75 4.35 4.79 2jzkA4 LEU 12 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 2jzkA4 LEU 12 HG 0.03 0.13 -0.23 -0.04 1.64 1.53 2jzkA4 LEU 12 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 2jzkA4 LEU 12 HD23 0.04 -0.04 -0.19 -0.04 0.89 0.65 2jzkA4 LEU 12 HB3 -0.00 -0.05 -0.07 -0.04 1.64 1.48 2jzkA4 THR 13 H 0.00 0.74 0.29 -0.55 8.28 8.76 2jzkA4 THR 13 HA -0.01 0.24 0.96 -0.75 4.39 4.82 2jzkA4 THR 13 HB -0.01 -0.04 0.05 -0.04 4.32 4.28 2jzkA4 THR 13 HG23 0.00 0.03 -0.17 -0.04 1.22 1.03 2jzkA4 ASN 14 H -0.02 0.26 0.15 -0.55 8.53 8.37 2jzkA4 ASN 14 HA -0.04 0.14 0.34 -0.75 4.76 4.44 2jzkA4 ASN 14 HB2 -0.04 0.01 -0.07 -0.04 2.88 2.74 2jzkA4 ASN 14 HD21 -0.01 -0.06 -0.14 -0.04 7.03 6.77 2jzkA4 ASN 14 HD22 -0.01 0.07 -0.09 -0.04 7.74 7.67 2jzkA4 ASN 14 HB3 -0.06 0.05 0.22 -0.04 2.79 2.97 2jzkA4 GLY 15 H -0.05 0.12 -0.31 -0.55 8.43 7.64 2jzkA4 GLY 15 HA2 -0.07 0.08 0.28 -0.51 4.01 3.78 2jzkA4 GLY 15 HA3 -0.13 0.22 0.66 -0.51 4.01 4.25 2jzkA4 GLY 16 H -0.07 0.26 -0.62 -0.55 8.43 7.45 2jzkA4 GLY 16 HA2 -0.02 -0.03 0.14 -0.51 4.01 3.59 2jzkA4 GLY 16 HA3 -0.06 0.25 0.78 -0.51 4.01 4.47 2jzkA4 ARG 17 H -0.11 0.12 -0.04 -0.55 8.46 7.88 2jzkA4 ARG 17 HA -0.03 0.13 0.63 -0.75 4.34 4.31 2jzkA4 ARG 17 HB2 -0.08 -0.20 0.11 -0.04 1.90 1.69 2jzkA4 ARG 17 HG2 -0.12 0.23 0.14 -0.04 1.67 1.88 2jzkA4 ARG 17 HD2 -0.19 -0.01 0.04 -0.04 3.22 3.03 2jzkA4 ARG 17 HB3 -0.30 0.03 0.04 -0.04 1.80 1.53 2jzkA4 ARG 17 HG3 -0.06 -0.03 -0.07 -0.04 1.67 1.47 2jzkA4 ARG 17 HD3 -0.09 0.07 0.09 -0.04 3.22 3.25 2jzkA4 THR 18 H -0.02 0.36 0.10 -0.55 8.28 8.16 2jzkA4 THR 18 HA 0.02 0.31 1.09 -0.75 4.39 5.05 2jzkA4 THR 18 HB -0.01 -0.05 -0.15 -0.04 4.32 4.07 2jzkA4 THR 18 HG23 0.00 0.01 -0.33 -0.04 1.22 0.86 2jzkA4 LEU 19 H -0.01 0.57 0.30 -0.55 8.37 8.69 2jzkA4 LEU 19 HA 0.02 0.26 0.90 -0.75 4.35 4.78 2jzkA4 LEU 19 HB2 -0.14 -0.06 0.15 -0.04 1.64 1.55 2jzkA4 LEU 19 HG 0.01 -0.03 -0.12 -0.04 1.64 1.45 2jzkA4 LEU 19 HD13 -0.16 -0.00 -0.07 -0.04 0.93 0.66 2jzkA4 LEU 19 HD23 0.10 0.02 -0.18 -0.04 0.89 0.79 2jzkA4 LEU 19 HB3 -0.09 0.05 -0.07 -0.04 1.64 1.49 2jzkA4 ARG 20 H 0.03 0.61 0.27 -0.55 8.46 8.82 2jzkA4 ARG 20 HA 0.02 0.37 1.10 -0.75 4.34 5.08 2jzkA4 ARG 20 HB2 0.01 -0.09 -0.13 -0.04 1.90 1.66 2jzkA4 ARG 20 HG2 0.02 0.06 -0.26 -0.04 1.67 1.45 2jzkA4 ARG 20 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 2jzkA4 ARG 20 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 2jzkA4 ARG 20 HG3 0.02 0.03 -0.13 -0.04 1.67 1.56 2jzkA4 ARG 20 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 2jzkA4 ALA 21 H 0.06 0.59 0.31 -0.55 8.40 8.81 2jzkA4 ALA 21 HA 0.04 0.40 0.68 -0.75 4.34 4.71 2jzkA4 ALA 21 HB3 0.17 -0.01 -0.27 -0.04 1.41 1.26 2jzkA4 GLU 22 H -0.01 0.78 0.21 -0.55 8.60 9.03 2jzkA4 GLU 22 HA 0.15 0.16 0.55 -0.75 4.29 4.39 2jzkA4 GLU 22 HB2 -0.34 -0.06 0.15 -0.04 2.09 1.80 2jzkA4 GLU 22 HG2 -0.08 0.06 -0.03 -0.04 2.34 2.26 2jzkA4 GLU 22 HB3 0.14 -0.05 -0.09 -0.04 1.99 1.95 2jzkA4 GLU 22 HG3 -0.21 -0.02 -0.08 -0.04 2.34 1.98 2jzkA4 CYS 23 H 0.22 0.88 0.42 -0.55 8.50 9.47 2jzkA4 CYS 23 HA 0.33 0.15 0.80 -0.75 4.58 5.10 2jzkA4 CYS 23 HB2 0.13 0.21 0.17 -0.04 2.97 3.45 2jzkA4 CYS 23 HB3 0.14 -0.10 -0.18 -0.04 2.97 2.79 2jzkA4 ARG 24 H 0.25 0.64 0.33 -0.55 8.46 9.12 2jzkA4 ARG 24 HA -0.43 0.33 0.62 -0.75 4.34 4.11 2jzkA4 ARG 24 HB2 -0.49 0.08 0.07 -0.04 1.90 1.52 2jzkA4 ARG 24 HG2 -0.43 0.02 -0.13 -0.04 1.67 1.08 2jzkA4 ARG 24 HD2 -0.49 0.02 -0.07 -0.04 3.22 2.64 2jzkA4 ARG 24 HB3 -0.19 -0.05 0.16 -0.04 1.80 1.68 2jzkA4 ARG 24 HG3 -1.24 0.00 -0.30 -0.04 1.67 0.09 2jzkA4 ARG 24 HD3 -0.64 -0.01 -0.09 -0.04 3.22 2.43 2jzkA4 ASN 25 H -0.16 0.72 0.31 -0.55 8.53 8.85 2jzkA4 ASN 25 HA -0.04 -0.02 0.10 -0.75 4.76 4.04 2jzkA4 ASN 25 HB2 -0.03 -0.00 0.05 -0.04 2.88 2.86 2jzkA4 ASN 25 HD21 -0.01 0.10 -0.07 -0.04 7.03 7.00 2jzkA4 ASN 25 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.57 2jzkA4 ASN 25 HB3 -0.02 0.13 -0.05 -0.04 2.79 2.81 2jzkA4 ALA 26 H -0.04 0.22 0.13 -0.55 8.40 8.17 2jzkA4 ALA 26 HA -0.06 0.13 0.32 -0.75 4.34 3.98 2jzkA4 ALA 26 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 2jzkA4 ASP 27 H -0.06 0.01 -0.35 -0.55 8.40 7.45 2jzkA4 ASP 27 HA -0.05 0.14 0.42 -0.75 4.63 4.38 2jzkA4 ASP 27 HB2 -0.04 0.00 0.04 -0.04 2.71 2.68 2jzkA4 ASP 27 HB3 -0.06 -0.08 -0.02 -0.04 2.70 2.50 2jzkA4 GLY 28 H -0.14 0.39 -0.57 -0.55 8.43 7.57 2jzkA4 GLY 28 HA2 -0.26 0.09 0.22 -0.51 4.01 3.54 2jzkA4 GLY 28 HA3 -0.18 0.13 0.66 -0.51 4.01 4.12 2jzkA4 ASN 29 H -0.20 -0.08 -0.06 -0.55 8.53 7.64 2jzkA4 ASN 29 HA -0.29 0.25 0.77 -0.75 4.76 4.73 2jzkA4 ASN 29 HB2 -0.09 -0.01 -0.13 -0.04 2.88 2.61 2jzkA4 ASN 29 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 2jzkA4 ASN 29 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2jzkA4 ASN 29 HB3 -0.06 -0.02 -0.12 -0.04 2.79 2.54 2jzkA4 TRP 30 H 0.04 0.16 0.10 -0.55 7.97 7.73 2jzkA4 TRP 30 HA 0.02 0.27 0.61 -0.75 4.62 4.76 2jzkA4 TRP 30 HB2 0.01 -0.02 0.09 -0.04 3.23 3.28 2jzkA4 TRP 30 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.16 2jzkA4 TRP 30 HE1 0.01 0.01 -0.06 -0.04 10.20 10.12 2jzkA4 TRP 30 HE3 0.03 -0.05 -0.72 -0.04 7.59 6.81 2jzkA4 TRP 30 HZ2 0.01 0.00 -0.11 -0.04 7.44 7.29 2jzkA4 TRP 30 HZ3 0.02 0.11 -0.15 -0.04 7.13 7.07 2jzkA4 TRP 30 HH2 0.01 0.02 -0.27 -0.04 7.19 6.90 2jzkA4 TRP 30 HB3 0.02 -0.03 -0.12 -0.04 3.23 3.05 2jzkA4 VAL 31 H 0.24 0.71 0.26 -0.55 8.24 8.90 2jzkA4 VAL 31 HA 0.12 0.14 0.96 -0.75 4.13 4.59 2jzkA4 VAL 31 HB 0.07 0.04 -0.02 -0.04 2.12 2.16 2jzkA4 VAL 31 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.80 2jzkA4 VAL 31 HG23 0.07 0.06 0.10 -0.04 0.95 1.14 2jzkA4 THR 32 H 0.08 0.14 0.13 -0.55 8.28 8.09 2jzkA4 THR 32 HA 0.08 0.23 0.60 -0.75 4.39 4.54 2jzkA4 THR 32 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 2jzkA4 THR 32 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.07 2jzkA4 SER 33 H 0.07 0.64 0.52 -0.55 8.46 9.15 2jzkA4 SER 33 HA 0.04 0.16 1.04 -0.75 4.49 4.97 2jzkA4 SER 33 HB2 0.07 -0.00 0.14 -0.04 3.95 4.11 2jzkA4 SER 33 HB3 0.04 -0.12 0.18 -0.04 3.93 3.98 2jzkA4 GLU 34 H 0.02 0.19 0.25 -0.55 8.60 8.52 2jzkA4 GLU 34 HA 0.00 0.67 1.15 -0.75 4.29 5.35 2jzkA4 GLU 34 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 2jzkA4 GLU 34 HG2 0.01 0.05 -0.19 -0.04 2.34 2.17 2jzkA4 GLU 34 HB3 0.01 -0.10 -0.10 -0.04 1.99 1.76 2jzkA4 GLU 34 HG3 0.02 -0.01 -0.30 -0.04 2.34 2.01 2jzkA4 LEU 35 H -0.02 0.32 0.24 -0.55 8.37 8.37 2jzkA4 LEU 35 HA 0.02 0.18 0.74 -0.75 4.35 4.54 2jzkA4 LEU 35 HB2 -0.02 0.06 -0.35 -0.04 1.64 1.28 2jzkA4 LEU 35 HG 0.07 -0.02 -0.47 -0.04 1.64 1.18 2jzkA4 LEU 35 HD13 0.12 -0.01 -0.31 -0.04 0.93 0.69 2jzkA4 LEU 35 HD23 0.07 0.07 0.07 -0.04 0.89 1.07 2jzkA4 LEU 35 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.43 2jzkA4 ASP 36 H 0.03 0.24 0.10 -0.55 8.40 8.23 2jzkA4 ASP 36 HA 0.02 0.16 0.80 -0.75 4.63 4.86 2jzkA4 ASP 36 HB2 0.01 -0.08 0.03 -0.04 2.71 2.63 2jzkA4 ASP 36 HB3 0.01 0.04 0.03 -0.04 2.70 2.75 2jzkA4 LEU 37 H 0.06 0.73 0.42 -0.55 8.37 9.03 2jzkA4 LEU 37 HA -0.00 0.16 0.67 -0.75 4.35 4.43 2jzkA4 LEU 37 HB2 -0.07 0.03 -0.01 -0.04 1.64 1.54 2jzkA4 LEU 37 HG 0.06 0.19 0.09 -0.04 1.64 1.93 2jzkA4 LEU 37 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 2jzkA4 LEU 37 HD23 0.10 -0.04 -0.24 -0.04 0.89 0.68 2jzkA4 LEU 37 HB3 -0.12 -0.00 0.05 -0.04 1.64 1.52 2jzkA4 ASP 38 H 0.11 0.27 0.07 -0.55 8.40 8.31 2jzkA4 ASP 38 HA 0.42 0.13 0.48 -0.75 4.63 4.91 2jzkA4 ASP 38 HB2 -0.01 -0.16 0.21 -0.04 2.71 2.72 2jzkA4 ASP 38 HB3 -0.01 0.04 0.18 -0.04 2.70 2.86 2jzkA4 THR 39 H -0.00 0.13 -0.73 -0.55 8.28 7.13 2jzkA4 THR 39 HA 0.01 0.10 0.60 -0.75 4.39 4.34 2jzkA4 THR 39 HB 0.00 0.05 0.09 -0.04 4.32 4.42 2jzkA4 THR 39 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 2jzkA4 CYS 40 H -0.10 0.28 -0.21 -0.55 8.50 7.92 2jzkA4 CYS 40 HA -0.01 0.25 0.83 -0.75 4.58 4.89 2jzkA4 CYS 40 HB2 -0.08 -0.00 0.03 -0.04 2.97 2.88 2jzkA4 CYS 40 HB3 0.03 -0.04 0.11 -0.04 2.97 3.03 2jzkA4 ILE 41 H -0.19 0.11 0.21 -0.55 8.25 7.83 2jzkA4 ILE 41 HA -0.49 0.29 1.10 -0.75 4.18 4.32 2jzkA4 ILE 41 HB -0.99 -0.14 -0.07 -0.04 1.89 0.65 2jzkA4 ILE 41 HG12 -2.35 0.05 -0.16 -0.04 1.49 -1.01 2jzkA4 ILE 41 HG23 -1.03 0.00 -0.17 -0.04 0.93 -0.31 2jzkA4 ILE 41 HD13 -1.18 -0.03 -0.14 -0.04 0.88 -0.51 2jzkA4 ILE 41 HG13 -1.33 0.03 -0.11 -0.04 1.21 -0.23 2jzkA4 GLY 42 H -0.21 0.57 0.22 -0.55 8.43 8.45 2jzkA4 GLY 42 HA2 0.09 0.00 0.40 -0.51 4.01 4.00 2jzkA4 GLY 42 HA3 0.00 -0.02 -0.04 -0.51 4.01 3.44 2jzkA4 ASN 43 H 0.04 0.16 -0.05 -0.55 8.53 8.14 2jzkA4 ASN 43 HA 0.01 0.37 0.52 -0.75 4.76 4.91 2jzkA4 ASN 43 HB2 -0.01 -0.09 -0.19 -0.04 2.88 2.54 2jzkA4 ASN 43 HD21 0.07 -0.03 -0.29 -0.04 7.03 6.73 2jzkA4 ASN 43 HD22 0.19 0.08 -0.33 -0.04 7.74 7.63 2jzkA4 ASN 43 HB3 -0.00 0.06 -0.39 -0.04 2.79 2.41 2jzkA4 PRO 44 HA -0.05 0.18 0.40 -0.51 4.44 4.46 2jzkA4 PRO 44 HB2 -0.03 0.04 0.02 -0.04 2.28 2.28 2jzkA4 PRO 44 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2jzkA4 PRO 44 HD2 0.01 0.18 -0.02 -0.04 3.68 3.81 2jzkA4 PRO 44 HB3 -0.02 0.07 0.11 -0.04 2.02 2.15 2jzkA4 PRO 44 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 2jzkA4 PRO 44 HD3 0.01 0.04 0.09 -0.04 3.65 3.75 2jzkA4 ASN 45 H -0.02 0.11 -0.32 -0.55 8.53 7.76 2jzkA4 ASN 45 HA -0.08 0.17 0.63 -0.75 4.76 4.73 2jzkA4 ASN 45 HB2 0.10 -0.01 -0.03 -0.04 2.88 2.90 2jzkA4 ASN 45 HD21 0.11 0.03 -0.04 -0.04 7.03 7.09 2jzkA4 ASN 45 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 2jzkA4 ASN 45 HB3 0.06 0.05 0.09 -0.04 2.79 2.95 2jzkA4 GLY 46 H -0.13 0.31 -0.66 -0.55 8.43 7.40 2jzkA4 GLY 46 HA2 -0.19 0.16 0.02 -0.51 4.01 3.49 2jzkA4 GLY 46 HA3 -0.42 0.12 0.63 -0.51 4.01 3.82 2jzkA4 PHE 47 H -0.08 -0.06 -0.28 -0.55 8.34 7.36 2jzkA4 PHE 47 HA -0.01 0.20 0.94 -0.75 4.62 4.99 2jzkA4 PHE 47 HB2 -0.01 -0.08 -0.05 -0.04 3.15 2.97 2jzkA4 PHE 47 HD2 0.00 -0.03 -0.06 -0.04 7.28 7.15 2jzkA4 PHE 47 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.30 2jzkA4 PHE 47 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 2jzkA4 PHE 47 HB3 -0.01 0.08 -0.05 -0.04 3.06 3.04 2jzkA4 LEU 48 H 0.13 0.15 0.10 -0.55 8.37 8.20 2jzkA4 LEU 48 HA -0.06 0.17 0.53 -0.75 4.35 4.23 2jzkA4 LEU 48 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.62 2jzkA4 LEU 48 HG -0.00 0.03 -0.22 -0.04 1.64 1.40 2jzkA4 LEU 48 HD13 -0.01 -0.01 -0.31 -0.04 0.93 0.56 2jzkA4 LEU 48 HD23 -0.13 -0.00 -0.23 -0.04 0.89 0.49 2jzkA4 LEU 48 HB3 -0.13 -0.05 -0.14 -0.04 1.64 1.28 2jzkA4 GLY 49 H -0.24 0.24 0.24 -0.55 8.43 8.13 2jzkA4 GLY 49 HA2 -0.09 -0.01 0.36 -0.51 4.01 3.76 2jzkA4 GLY 49 HA3 -0.01 0.16 0.47 -0.51 4.01 4.11 2jzkA4 TRP 50 H 0.23 0.16 0.20 -0.55 7.97 8.02 2jzkA4 TRP 50 HA -0.06 0.29 1.00 -0.75 4.62 5.10 2jzkA4 TRP 50 HB2 0.03 -0.02 0.20 -0.04 3.23 3.40 2jzkA4 TRP 50 HD1 0.01 -0.02 0.08 -0.04 7.22 7.24 2jzkA4 TRP 50 HE1 0.01 0.29 0.10 -0.04 10.20 10.55 2jzkA4 TRP 50 HE3 -0.20 0.12 -0.07 -0.04 7.59 7.41 2jzkA4 TRP 50 HZ2 0.02 -0.06 0.02 -0.04 7.44 7.38 2jzkA4 TRP 50 HZ3 -0.63 -0.02 -0.05 -0.04 7.13 6.39 2jzkA4 TRP 50 HH2 -0.02 -0.05 -0.08 -0.04 7.19 7.00 2jzkA4 TRP 50 HB3 0.04 0.07 0.07 -0.04 3.23 3.38 2jzkA4 GLY 51 H 0.10 0.80 0.30 -0.55 8.43 9.08 2jzkA4 GLY 51 HA2 0.12 -0.00 0.38 -0.51 4.01 3.99 2jzkA4 GLY 51 HA3 0.09 0.09 0.64 -0.51 4.01 4.32 2jzkA4 MET 52 H 0.01 0.09 -0.09 -0.55 8.47 7.93 2jzkA4 MET 52 HA 0.02 0.20 0.64 -0.75 4.52 4.63 2jzkA4 MET 52 HB2 0.02 0.03 -0.06 -0.04 2.15 2.09 2jzkA4 MET 52 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.54 2jzkA4 MET 52 HE3 0.02 0.04 0.02 -0.04 2.10 2.14 2jzkA4 MET 52 HB3 -0.00 -0.11 -0.10 -0.04 2.03 1.78 2jzkA4 MET 52 HG3 0.01 -0.11 0.12 -0.04 2.56 2.54 2jzkA4 GLN 53 H 0.02 0.17 0.06 -0.55 8.47 8.17 2jzkA4 GLN 53 HA 0.02 0.31 0.50 -0.75 4.36 4.43 2jzkA4 GLN 53 HB2 0.03 0.01 0.18 -0.04 2.15 2.33 2jzkA4 GLN 53 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.26 2jzkA4 GLN 53 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 2jzkA4 GLN 53 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2jzkA4 GLN 53 HB3 0.02 0.18 -0.35 -0.04 2.02 1.82 2jzkA4 GLN 53 HG3 0.02 -0.02 -0.21 -0.04 2.39 2.14 2jzkA4 ASN 54 H 0.07 0.86 0.39 -0.55 8.53 9.30 2jzkA4 ASN 54 HA 0.03 -0.05 0.39 -0.75 4.76 4.38 2jzkA4 ASN 54 HB2 0.05 0.23 -0.12 -0.04 2.88 3.00 2jzkA4 ASN 54 HD21 0.12 0.03 0.00 -0.04 7.03 7.15 2jzkA4 ASN 54 HD22 0.51 -0.05 0.05 -0.04 7.74 8.21 2jzkA4 ASN 54 HB3 0.13 -0.05 0.26 -0.04 2.79 3.09 2jzkA4 PHE 55 H 0.28 0.45 0.01 -0.55 8.34 8.53 2jzkA4 PHE 55 HA -0.06 0.03 0.23 -0.75 4.62 4.07 2jzkA4 PHE 55 HB2 -0.11 0.05 -0.31 -0.04 3.15 2.74 2jzkA4 PHE 55 HD2 -0.13 0.06 -0.19 -0.04 7.28 6.98 2jzkA4 PHE 55 HE2 -0.13 -0.05 -0.20 -0.04 7.38 6.96 2jzkA4 PHE 55 HZ -0.11 0.17 -0.09 -0.04 7.32 7.25 2jzkA4 PHE 55 HB3 -0.14 0.11 -0.64 -0.04 3.06 2.34 2jzkA4 SER 56 H -0.69 0.01 -0.34 -0.55 8.46 6.90 2jzkA4 SER 56 HA -0.80 0.12 0.16 -0.75 4.49 3.22 2jzkA4 SER 56 HB2 -0.50 0.11 -0.10 -0.04 3.95 3.41 2jzkA4 SER 56 HB3 -0.74 -0.06 -0.09 -0.04 3.93 3.01 2jzkA4 HIS 57 H -0.19 0.20 -0.45 -0.55 8.41 7.42 2jzkA4 HIS 57 HA -0.11 0.12 0.50 -0.75 4.63 4.38 2jzkA4 HIS 57 HB2 -0.08 0.14 0.10 -0.04 3.26 3.38 2jzkA4 HIS 57 HD2 -0.07 0.05 0.02 -0.04 6.97 6.92 2jzkA4 HIS 57 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.62 2jzkA4 HIS 57 HB3 -0.07 0.02 0.09 -0.04 3.20 3.19 2jzkA4 SER 58 H -0.09 0.24 -0.66 -0.55 8.46 7.41 2jzkA4 SER 58 HA -0.04 0.21 0.82 -0.75 4.49 4.72 2jzkA4 SER 58 HB2 -0.00 -0.15 -0.03 -0.04 3.95 3.72 2jzkA4 SER 58 HB3 -0.04 0.30 0.15 -0.04 3.93 4.29 2jzkA4 SER 59 H -0.11 0.30 -0.29 -0.55 8.46 7.81 2jzkA4 SER 59 HA -0.03 0.33 0.80 -0.75 4.49 4.84 2jzkA4 SER 59 HB2 -0.17 -0.05 -0.19 -0.04 3.95 3.50 2jzkA4 SER 59 HB3 0.00 -0.10 -0.27 -0.04 3.93 3.53 2jzkA4 GLU 60 H -0.02 0.43 0.17 -0.55 8.60 8.63 2jzkA4 GLU 60 HA -0.04 0.14 0.89 -0.75 4.29 4.53 2jzkA4 GLU 60 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 2jzkA4 GLU 60 HG2 -0.03 0.06 -0.18 -0.04 2.34 2.15 2jzkA4 GLU 60 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.93 2jzkA4 GLU 60 HG3 -0.03 -0.00 -0.44 -0.04 2.34 1.83 2jzkA4 ASP 61 H -0.03 0.16 0.11 -0.55 8.40 8.09 2jzkA4 ASP 61 HA -0.01 0.02 0.38 -0.75 4.63 4.26 2jzkA4 ASP 61 HB2 -0.01 -0.01 -0.07 -0.04 2.71 2.58 2jzkA4 ASP 61 HB3 -0.00 0.15 0.10 -0.04 2.70 2.91 2jzkA4 ILE 62 H -0.02 0.11 0.08 -0.55 8.25 7.87 2jzkA4 ILE 62 HA 0.03 0.33 0.89 -0.75 4.18 4.67 2jzkA4 ILE 62 HB -0.02 0.02 0.15 -0.04 1.89 2.00 2jzkA4 ILE 62 HG12 0.02 -0.00 -0.30 -0.04 1.49 1.17 2jzkA4 ILE 62 HG23 0.08 0.02 -0.18 -0.04 0.93 0.81 2jzkA4 ILE 62 HD13 -0.21 0.06 -0.23 -0.04 0.88 0.45 2jzkA4 ILE 62 HG13 -0.05 -0.09 -0.31 -0.04 1.21 0.71 2jzkA4 LYS 63 H 0.03 0.82 0.38 -0.55 8.42 9.10 2jzkA4 LYS 63 HA 0.02 0.09 0.69 -0.75 4.32 4.37 2jzkA4 LYS 63 HB2 0.01 0.04 -0.31 -0.04 1.87 1.57 2jzkA4 LYS 63 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 2jzkA4 LYS 63 HD2 0.02 -0.12 0.21 -0.04 1.69 1.75 2jzkA4 LYS 63 HE2 0.01 0.06 0.09 -0.04 2.99 3.11 2jzkA4 LYS 63 HB3 0.02 -0.00 -0.07 -0.04 1.79 1.69 2jzkA4 LYS 63 HG3 0.02 0.10 0.01 -0.04 1.46 1.54 2jzkA4 LYS 63 HD3 0.01 0.07 0.11 -0.04 1.68 1.82 2jzkA4 LYS 63 HE3 0.01 -0.03 0.09 -0.04 2.99 3.01 2jzkA4 LEU 64 H 0.03 0.20 0.13 -0.55 8.37 8.19 2jzkA4 LEU 64 HA 0.05 0.22 1.02 -0.75 4.35 4.89 2jzkA4 LEU 64 HB2 0.05 0.10 0.03 -0.04 1.64 1.77 2jzkA4 LEU 64 HG 0.08 -0.03 -0.25 -0.04 1.64 1.40 2jzkA4 LEU 64 HD13 0.14 0.02 -0.26 -0.04 0.93 0.78 2jzkA4 LEU 64 HD23 0.12 -0.01 -0.23 -0.04 0.89 0.73 2jzkA4 LEU 64 HB3 0.06 -0.21 -0.16 -0.04 1.64 1.29 2jzkA4 GLU 65 H 0.03 0.63 0.27 -0.55 8.60 8.99 2jzkA4 GLU 65 HA 0.01 0.23 0.69 -0.75 4.29 4.47 2jzkA4 GLU 65 HB2 0.02 -0.13 0.15 -0.04 2.09 2.09 2jzkA4 GLU 65 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 2jzkA4 GLU 65 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 2jzkA4 GLU 65 HG3 0.02 0.02 -0.07 -0.04 2.34 2.27 2jzkA4 GLU 66 H 0.02 0.13 0.14 -0.55 8.60 8.34 2jzkA4 GLU 66 HA -0.00 0.25 0.45 -0.75 4.29 4.23 2jzkA4 GLU 66 HB2 0.01 -0.25 0.19 -0.04 2.09 2.00 2jzkA4 GLU 66 HG2 0.02 -0.09 0.08 -0.04 2.34 2.31 2jzkA4 GLU 66 HB3 -0.00 0.13 0.16 -0.04 1.99 2.24 2jzkA4 GLU 66 HG3 0.02 0.06 -0.02 -0.04 2.34 2.35 2jzkA4 GLY 67 H -0.01 0.83 -0.47 -0.55 8.43 8.24 2jzkA4 GLY 67 HA2 -0.02 0.12 0.25 -0.51 4.01 3.85 2jzkA4 GLY 67 HA3 -0.05 0.11 0.31 -0.51 4.01 3.88 2jzkA4 GLY 68 H 0.00 -0.11 -0.85 -0.55 8.43 6.93 2jzkA4 GLY 68 HA2 0.12 0.03 0.11 -0.51 4.01 3.75 2jzkA4 GLY 68 HA3 -0.05 0.27 0.79 -0.51 4.01 4.51 2jzkA4 ARG 69 H -0.03 0.52 -0.22 -0.55 8.46 8.18 2jzkA4 ARG 69 HA 0.05 0.14 0.41 -0.75 4.34 4.19 2jzkA4 ARG 69 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 2jzkA4 ARG 69 HG2 -0.11 -0.11 -0.10 -0.04 1.67 1.31 2jzkA4 ARG 69 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 2jzkA4 ARG 69 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 2jzkA4 ARG 69 HG3 -0.06 0.19 0.01 -0.04 1.67 1.77 2jzkA4 ARG 69 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2jzkA4 LYS 70 H 0.05 -0.06 -0.22 -0.55 8.42 7.64 2jzkA4 LYS 70 HA 0.08 0.24 1.00 -0.75 4.32 4.88 2jzkA4 LYS 70 HB2 0.04 0.05 -0.12 -0.04 1.87 1.80 2jzkA4 LYS 70 HG2 0.03 0.02 -0.12 -0.04 1.46 1.35 2jzkA4 LYS 70 HD2 0.06 0.01 -0.16 -0.04 1.69 1.56 2jzkA4 LYS 70 HE2 0.03 0.01 -0.15 -0.04 2.99 2.84 2jzkA4 LYS 70 HB3 0.03 -0.30 0.12 -0.04 1.79 1.61 2jzkA4 LYS 70 HG3 0.04 0.10 -0.22 -0.04 1.46 1.34 2jzkA4 LYS 70 HD3 0.04 -0.00 -0.10 -0.04 1.68 1.58 2jzkA4 LYS 70 HE3 0.04 -0.01 -0.44 -0.04 2.99 2.54 2jzkA4 LEU 71 H 0.05 0.76 0.28 -0.55 8.37 8.92 2jzkA4 LEU 71 HA 0.05 0.19 1.05 -0.75 4.35 4.89 2jzkA4 LEU 71 HB2 0.06 -0.03 -0.12 -0.04 1.64 1.52 2jzkA4 LEU 71 HG 0.07 0.08 -0.16 -0.04 1.64 1.59 2jzkA4 LEU 71 HD13 0.10 0.02 -0.16 -0.04 0.93 0.84 2jzkA4 LEU 71 HD23 0.07 -0.01 -0.42 -0.04 0.89 0.49 2jzkA4 LEU 71 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.65 2jzkA4 THR 72 H 0.04 0.79 0.41 -0.55 8.28 8.96 2jzkA4 THR 72 HA 0.02 0.15 1.22 -0.75 4.39 5.03 2jzkA4 THR 72 HB 0.02 0.10 0.02 -0.04 4.32 4.42 2jzkA4 THR 72 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 2jzkA4 CYS 73 H 0.03 0.70 0.46 -0.55 8.50 9.14 2jzkA4 CYS 73 HA 0.02 0.50 0.61 -0.75 4.58 4.96 2jzkA4 CYS 73 HB2 0.04 -0.05 -0.21 -0.04 2.97 2.70 2jzkA4 CYS 73 HB3 0.07 -0.02 -0.17 -0.04 2.97 2.80 2jzkA4 ARG 74 H 0.01 0.63 0.21 -0.55 8.46 8.74 2jzkA4 ARG 74 HA 0.01 0.10 1.21 -0.75 4.34 4.90 2jzkA4 ARG 74 HB2 0.00 -0.06 0.04 -0.04 1.90 1.85 2jzkA4 ARG 74 HG2 -0.01 0.09 -0.54 -0.04 1.67 1.16 2jzkA4 ARG 74 HD2 0.00 -0.05 -0.10 -0.04 3.22 3.03 2jzkA4 ARG 74 HB3 -0.01 -0.03 0.21 -0.04 1.80 1.94 2jzkA4 ARG 74 HG3 -0.00 -0.04 -0.58 -0.04 1.67 1.01 2jzkA4 ARG 74 HD3 -0.00 -0.03 -0.13 -0.04 3.22 3.01 2jzkA4 PRO 75 HA -0.01 0.21 0.57 -0.51 4.44 4.70 2jzkA4 PRO 75 HB2 -0.07 -0.09 -0.20 -0.04 2.28 1.88 2jzkA4 PRO 75 HG2 -0.05 0.17 0.11 -0.04 2.03 2.22 2jzkA4 PRO 75 HD2 0.00 0.07 0.51 -0.04 3.68 4.22 2jzkA4 PRO 75 HB3 0.00 -0.11 -0.16 -0.04 2.02 1.71 2jzkA4 PRO 75 HG3 0.01 -0.12 -0.10 -0.04 2.03 1.77 2jzkA4 PRO 75 HD3 0.01 0.14 0.02 -0.04 3.65 3.79 2jzkA4 LYS 76 H -0.05 0.84 0.26 -0.55 8.42 8.92 2jzkA4 LYS 76 HA -0.10 0.12 0.70 -0.75 4.32 4.28 2jzkA4 LYS 76 HB2 -0.10 -0.10 -0.42 -0.04 1.87 1.21 2jzkA4 LYS 76 HG2 -0.05 -0.00 -0.28 -0.04 1.46 1.09 2jzkA4 LYS 76 HD2 -0.06 -0.03 -0.24 -0.04 1.69 1.33 2jzkA4 LYS 76 HE2 -0.07 -0.02 -0.14 -0.04 2.99 2.73 2jzkA4 LYS 76 HB3 -0.05 0.03 -0.37 -0.04 1.79 1.36 2jzkA4 LYS 76 HG3 -0.05 0.09 -0.43 -0.04 1.46 1.03 2jzkA4 LYS 76 HD3 -0.09 -0.05 -0.42 -0.04 1.68 1.07 2jzkA4 LYS 76 HE3 -0.08 -0.09 -0.09 -0.04 2.99 2.69 2jzkA4 THR 77 H -0.25 0.47 0.09 -0.55 8.28 8.03 2jzkA4 THR 77 HA -0.17 0.24 0.70 -0.75 4.39 4.42 2jzkA4 THR 77 HB -0.26 0.12 0.14 -0.04 4.32 4.28 2jzkA4 THR 77 HG23 -0.89 0.06 0.17 -0.04 1.22 0.52 2jzkA4 VAL 78 H -0.13 0.26 0.26 -0.55 8.24 8.08 2jzkA4 VAL 78 HA -0.11 0.17 0.44 -0.75 4.13 3.88 2jzkA4 VAL 78 HB -0.07 0.03 0.14 -0.04 2.12 2.18 2jzkA4 VAL 78 HG13 -0.06 0.04 0.04 -0.04 0.97 0.95 2jzkA4 VAL 78 HG23 -0.07 0.00 -0.02 -0.04 0.95 0.82 2jzkA4 ASP 79 H -0.24 0.01 -0.50 -0.55 8.40 7.12 2jzkA4 ASP 79 HA -0.06 0.12 0.48 -0.75 4.63 4.41 2jzkA4 ASP 79 HB2 -0.32 -0.03 0.04 -0.04 2.71 2.35 2jzkA4 ASP 79 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 2jzkA4 GLY 80 H -0.42 -0.07 -0.14 -0.55 8.43 7.25 2jzkA4 GLY 80 HA2 0.04 0.17 0.48 -0.51 4.01 4.20 2jzkA4 GLY 80 HA3 0.29 0.00 0.25 -0.51 4.01 4.05 2jzkA4 GLY 81 H -0.38 0.17 0.25 -0.55 8.43 7.92 2jzkA4 GLY 81 HA2 -0.13 0.10 0.22 -0.51 4.01 3.69 2jzkA4 GLY 81 HA3 -0.04 0.14 0.64 -0.51 4.01 4.24 2jzkA4 PHE 82 H -0.71 -0.03 0.06 -0.55 8.34 7.11 2jzkA4 PHE 82 HA -0.03 0.25 0.90 -0.75 4.62 4.99 2jzkA4 PHE 82 HB2 -0.02 0.04 0.02 -0.04 3.15 3.14 2jzkA4 PHE 82 HD2 -0.03 0.09 -0.21 -0.04 7.28 7.09 2jzkA4 PHE 82 HE2 -0.02 0.06 -0.10 -0.04 7.38 7.28 2jzkA4 PHE 82 HZ -0.02 0.03 -0.08 -0.04 7.32 7.21 2jzkA4 PHE 82 HB3 -0.02 0.07 -0.08 -0.04 3.06 2.98 2jzkA4 ARG 83 H 0.10 0.30 0.20 -0.55 8.46 8.52 2jzkA4 ARG 83 HA 0.05 0.00 0.33 -0.75 4.34 3.96 2jzkA4 ARG 83 HB2 -0.10 -0.24 -0.15 -0.04 1.90 1.37 2jzkA4 ARG 83 HG2 -0.19 -0.01 0.05 -0.04 1.67 1.48 2jzkA4 ARG 83 HD2 -0.21 0.01 0.32 -0.04 3.22 3.30 2jzkA4 ARG 83 HB3 -0.07 0.59 0.35 -0.04 1.80 2.62 2jzkA4 ARG 83 HG3 -0.16 -0.04 0.23 -0.04 1.67 1.65 2jzkA4 ARG 83 HD3 -0.18 0.02 -0.13 -0.04 3.22 2.89 2jzkA4 GLU 84 H -0.06 0.29 0.26 -0.55 8.60 8.54 2jzkA4 GLU 84 HA 0.01 0.13 0.91 -0.75 4.29 4.58 2jzkA4 GLU 84 HB2 -0.00 0.10 0.07 -0.04 2.09 2.22 2jzkA4 GLU 84 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.21 2jzkA4 GLU 84 HB3 0.02 -0.04 0.20 -0.04 1.99 2.13 2jzkA4 GLU 84 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 2jzkA4 ARG 85 H 0.02 0.09 0.23 -0.55 8.46 8.24 2jzkA4 ARG 85 HA 0.01 0.18 1.10 -0.75 4.34 4.88 2jzkA4 ARG 85 HB2 0.01 -0.00 0.03 -0.04 1.90 1.90 2jzkA4 ARG 85 HG2 0.02 0.02 -0.07 -0.04 1.67 1.60 2jzkA4 ARG 85 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.13 2jzkA4 ARG 85 HB3 0.02 -0.05 0.09 -0.04 1.80 1.81 2jzkA4 ARG 85 HG3 0.01 0.07 -0.24 -0.04 1.67 1.47 2jzkA4 ARG 85 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.09 2jzkA4 GLN 86 H 0.02 0.71 0.47 -0.55 8.47 9.13 2jzkA4 GLN 86 HA 0.03 0.06 0.59 -0.75 4.36 4.29 2jzkA4 GLN 86 HB2 0.06 0.16 -0.29 -0.04 2.15 2.04 2jzkA4 GLN 86 HG2 0.04 -0.08 0.26 -0.04 2.40 2.58 2jzkA4 GLN 86 HE21 0.10 -0.01 0.08 -0.04 6.97 7.10 2jzkA4 GLN 86 HE22 0.06 -0.01 0.10 -0.04 7.69 7.79 2jzkA4 GLN 86 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.98 2jzkA4 GLN 86 HG3 0.05 0.03 0.22 -0.04 2.39 2.64 2jzkA4 GLY 87 H 0.03 0.23 0.25 -0.55 8.43 8.39 2jzkA4 GLY 87 HA2 0.01 0.21 1.04 -0.51 4.01 4.76 2jzkA4 GLY 87 HA3 0.02 -0.04 0.32 -0.51 4.01 3.80 2jzkA4 ILE 88 H -0.02 0.84 0.36 -0.55 8.25 8.88 2jzkA4 ILE 88 HA 0.01 0.20 0.95 -0.75 4.18 4.58 2jzkA4 ILE 88 HB -0.17 0.01 -0.15 -0.04 1.89 1.54 2jzkA4 ILE 88 HG12 -0.04 0.10 -0.28 -0.04 1.49 1.23 2jzkA4 ILE 88 HG23 -0.27 0.01 -0.08 -0.04 0.93 0.55 2jzkA4 ILE 88 HD13 -0.99 -0.02 -0.16 -0.04 0.88 -0.33 2jzkA4 ILE 88 HG13 -0.05 -0.01 0.03 -0.04 1.21 1.14 2jzkA4 ASP 89 H 0.13 0.20 0.16 -0.55 8.40 8.34 2jzkA4 ASP 89 HA 0.12 0.12 0.79 -0.75 4.63 4.91 2jzkA4 ASP 89 HB2 0.19 0.01 0.20 -0.04 2.71 3.07 2jzkA4 ASP 89 HB3 0.12 0.03 0.11 -0.04 2.70 2.92 2jzkA4 LEU 90 H 0.18 0.63 0.26 -0.55 8.37 8.89 2jzkA4 LEU 90 HA 0.56 0.15 0.75 -0.75 4.35 5.05 2jzkA4 LEU 90 HB2 0.29 0.19 0.06 -0.04 1.64 2.13 2jzkA4 LEU 90 HG 0.13 -0.04 -0.16 -0.04 1.64 1.53 2jzkA4 LEU 90 HD13 0.15 0.01 -0.15 -0.04 0.93 0.90 2jzkA4 LEU 90 HD23 0.12 0.01 -0.23 -0.04 0.89 0.74 2jzkA4 LEU 90 HB3 0.33 -0.06 0.18 -0.04 1.64 2.06 2jzkA4 ASN 91 H 0.18 0.20 -0.61 -0.55 8.53 7.75 2jzkA4 ASN 91 HA 0.10 0.06 0.44 -0.75 4.76 4.61 2jzkA4 ASN 91 HB2 0.04 0.01 0.00 -0.04 2.88 2.90 2jzkA4 ASN 91 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.98 2jzkA4 ASN 91 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 2jzkA4 ASN 91 HB3 0.01 0.10 0.05 -0.04 2.79 2.92 2jzkA4 ARG 92 H 0.06 -0.03 -0.67 -0.55 8.46 7.27 2jzkA4 ARG 92 HA -0.20 0.24 0.61 -0.75 4.34 4.24 2jzkA4 ARG 92 HB2 -0.77 -0.08 -0.00 -0.04 1.90 1.01 2jzkA4 ARG 92 HG2 -0.43 0.07 -0.06 -0.04 1.67 1.21 2jzkA4 ARG 92 HD2 -0.91 -0.03 0.01 -0.04 3.22 2.24 2jzkA4 ARG 92 HB3 -0.53 0.13 0.06 -0.04 1.80 1.42 2jzkA4 ARG 92 HG3 -0.64 -0.06 -0.03 -0.04 1.67 0.90 2jzkA4 ARG 92 HD3 -2.53 -0.06 -0.01 -0.04 3.22 0.59 2jzkA4 ILE 93 H 0.15 0.27 -0.25 -0.55 8.25 7.87 2jzkA4 ILE 93 HA 0.08 0.16 0.83 -0.75 4.18 4.50 2jzkA4 ILE 93 HB 0.01 0.02 0.15 -0.04 1.89 2.03 2jzkA4 ILE 93 HG12 0.33 -0.06 -0.00 -0.04 1.49 1.71 2jzkA4 ILE 93 HG23 -0.19 -0.01 -0.22 -0.04 0.93 0.46 2jzkA4 ILE 93 HD13 0.41 0.00 -0.24 -0.04 0.88 1.01 2jzkA4 ILE 93 HG13 0.15 -0.01 -0.05 -0.04 1.21 1.26 2jzkA4 GLN 94 H 0.02 0.64 0.31 -0.55 8.47 8.90 2jzkA4 GLN 94 HA 0.15 -0.00 0.83 -0.75 4.36 4.59 2jzkA4 GLN 94 HB2 0.02 0.11 -0.21 -0.04 2.15 2.02 2jzkA4 GLN 94 HG2 0.00 -0.01 -0.18 -0.04 2.40 2.17 2jzkA4 GLN 94 HE21 0.09 -0.19 -0.13 -0.04 6.97 6.70 2jzkA4 GLN 94 HE22 0.06 0.17 -0.46 -0.04 7.69 7.43 2jzkA4 GLN 94 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.97 2jzkA4 GLN 94 HG3 0.04 0.04 -0.43 -0.04 2.39 1.99 2jzkA4 ASN 95 H 0.15 0.14 0.02 -0.55 8.53 8.30 2jzkA4 ASN 95 HA 0.06 0.24 0.82 -0.75 4.76 5.13 2jzkA4 ASN 95 HB2 0.11 -0.02 -0.37 -0.04 2.88 2.56 2jzkA4 ASN 95 HD21 0.17 -0.17 -0.03 -0.04 7.03 6.96 2jzkA4 ASN 95 HD22 0.17 0.28 -0.12 -0.04 7.74 8.04 2jzkA4 ASN 95 HB3 0.16 -0.04 -0.17 -0.04 2.79 2.69 2jzkA4 VAL 96 H 0.03 0.84 0.21 -0.55 8.24 8.78 2jzkA4 VAL 96 HA 0.01 0.17 0.96 -0.75 4.13 4.53 2jzkA4 VAL 96 HB 0.00 0.04 -0.11 -0.04 2.12 2.01 2jzkA4 VAL 96 HG13 0.00 0.02 0.07 -0.04 0.97 1.02 2jzkA4 VAL 96 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 2jzkA4 ASN 97 H -0.00 0.29 0.11 -0.55 8.53 8.39 2jzkA4 ASN 97 HA -0.02 -0.01 0.39 -0.75 4.76 4.36 2jzkA4 ASN 97 HB2 -0.00 0.17 -0.27 -0.04 2.88 2.74 2jzkA4 ASN 97 HD21 -0.01 0.05 0.03 -0.04 7.03 7.05 2jzkA4 ASN 97 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 2jzkA4 ASN 97 HB3 -0.01 -0.03 0.29 -0.04 2.79 3.01 2jzkA4 GLY 98 H 0.02 0.19 -0.61 -0.55 8.43 7.48 2jzkA4 GLY 98 HA2 0.05 0.05 -0.25 -0.51 4.01 3.35 2jzkA4 GLY 98 HA3 0.02 0.11 0.50 -0.51 4.01 4.13 2jzkA4 ARG 99 H 0.02 0.51 -0.58 -0.55 8.46 7.87 2jzkA4 ARG 99 HA 0.04 0.11 0.70 -0.75 4.34 4.43 2jzkA4 ARG 99 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 2jzkA4 ARG 99 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 2jzkA4 ARG 99 HD2 0.01 -0.00 -0.23 -0.04 3.22 2.96 2jzkA4 ARG 99 HB3 0.02 0.02 -0.05 -0.04 1.80 1.75 2jzkA4 ARG 99 HG3 0.02 -0.00 -0.11 -0.04 1.67 1.54 2jzkA4 ARG 99 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2jzkA4 LEU 100 H 0.04 0.17 0.11 -0.55 8.37 8.14 2jzkA4 LEU 100 HA 0.04 0.05 0.52 -0.75 4.35 4.21 2jzkA4 LEU 100 HB2 0.03 0.03 -0.11 -0.04 1.64 1.54 2jzkA4 LEU 100 HG -0.08 -0.00 -0.38 -0.04 1.64 1.14 2jzkA4 LEU 100 HD13 -0.05 0.01 -0.36 -0.04 0.93 0.48 2jzkA4 LEU 100 HD23 -0.16 -0.02 -0.26 -0.04 0.89 0.41 2jzkA4 LEU 100 HB3 0.01 0.05 -0.17 -0.04 1.64 1.49 2jzkA4 VAL 101 H 0.03 0.70 0.31 -0.55 8.24 8.73 2jzkA4 VAL 101 HA 0.05 0.12 0.90 -0.75 4.13 4.46 2jzkA4 VAL 101 HB -0.01 0.03 -0.02 -0.04 2.12 2.08 2jzkA4 VAL 101 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2jzkA4 VAL 101 HG23 0.02 0.05 -0.23 -0.04 0.95 0.74 2jzkA4 PHE 102 H 0.16 0.15 0.14 -0.55 8.34 8.24 2jzkA4 PHE 102 HA -0.04 0.11 0.82 -0.75 4.62 4.76 2jzkA4 PHE 102 HB2 0.06 -0.04 -0.02 -0.04 3.15 3.11 2jzkA4 PHE 102 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.03 2jzkA4 PHE 102 HE2 -0.56 0.02 -0.06 -0.04 7.38 6.73 2jzkA4 PHE 102 HZ -0.10 0.03 -0.04 -0.04 7.32 7.16 2jzkA4 PHE 102 HB3 0.03 -0.01 0.14 -0.04 3.06 3.18 2jzkA4 GLN 103 H -0.39 0.78 0.28 -0.55 8.47 8.60 2jzkA4 GLN 103 HA -0.55 0.21 0.76 -0.75 4.36 4.03 2jzkA4 GLN 103 HB2 -0.22 0.10 0.08 -0.04 2.15 2.06 2jzkA4 GLN 103 HG2 -0.13 -0.01 -0.03 -0.04 2.40 2.19 2jzkA4 GLN 103 HE21 -0.07 -0.01 -0.10 -0.04 6.97 6.75 2jzkA4 GLN 103 HE22 -0.05 0.00 -0.13 -0.04 7.69 7.47 2jzkA4 GLN 103 HB3 -0.28 -0.01 0.09 -0.04 2.02 1.79 2jzkA4 GLN 103 HG3 -0.20 -0.00 0.01 -0.04 2.39 2.16