============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 7 0.840 -7.206 13.509 -15.545 -99.200 -91.000 HIS 15 0.900 -18.751 24.836 -9.507 -99.200 -91.000 PHE 26 1.000 -2.155 9.558 -15.178 -99.200 -91.000 PHE 30 1.000 -4.600 12.016 -21.072 -99.200 -91.000 TYR 34 0.840 -8.299 12.299 -27.553 -99.200 -91.000 PHE 48 1.000 -14.237 9.694 -17.506 -99.200 -91.000 PHE 52 1.000 -11.846 5.204 -16.596 -99.200 -91.000 PHE 67 1.000 1.042 17.480 -10.380 -99.200 -91.000 PHE 81 1.000 2.080 10.163 -16.344 -99.200 -91.000 PHE 99 1.000 -7.365 15.706 -23.563 -99.200 -91.000 PHE 104 1.000 -4.592 25.911 -30.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmkA13 MET 1 H 0.01 0.00 0.03 -0.55 8.47 7.97 2jmkA13 MET 1 HA 0.01 0.06 0.16 -0.75 4.52 4.00 2jmkA13 MET 1 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 2jmkA13 MET 1 HB3 0.01 -0.00 0.07 -0.04 2.03 2.07 2jmkA13 MET 1 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.57 2jmkA13 MET 1 HG3 0.01 -0.03 -0.05 -0.04 2.56 2.45 2jmkA13 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 2jmkA13 THR 2 H 0.01 0.31 0.01 -0.55 8.28 8.07 2jmkA13 THR 2 HA 0.02 0.12 0.85 -0.75 4.39 4.62 2jmkA13 THR 2 HB 0.02 -0.04 0.11 -0.04 4.32 4.37 2jmkA13 THR 2 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 2jmkA13 LEU 3 H 0.02 0.17 0.19 -0.55 8.37 8.21 2jmkA13 LEU 3 HA 0.02 0.25 0.83 -0.75 4.35 4.70 2jmkA13 LEU 3 HB2 0.02 -0.03 0.22 -0.04 1.64 1.81 2jmkA13 LEU 3 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 2jmkA13 LEU 3 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 2jmkA13 LEU 3 HD13 0.02 0.02 -0.19 -0.04 0.93 0.74 2jmkA13 LEU 3 HD23 0.01 0.04 -0.25 -0.04 0.89 0.65 2jmkA13 CYS 4 H 0.04 0.76 0.38 -0.55 8.50 9.12 2jmkA13 CYS 4 HA 0.06 0.05 0.92 -0.75 4.58 4.86 2jmkA13 CYS 4 HB2 0.06 0.02 -0.07 -0.04 2.97 2.93 2jmkA13 CYS 4 HB3 0.04 -0.01 -0.11 -0.04 2.97 2.85 2jmkA13 ALA 5 H 0.11 0.56 0.21 -0.55 8.40 8.73 2jmkA13 ALA 5 HA 0.12 0.04 1.17 -0.75 4.34 4.91 2jmkA13 ALA 5 HB3 0.24 0.02 -0.04 -0.04 1.41 1.59 2jmkA13 MET 6 H 0.16 0.56 0.43 -0.55 8.47 9.07 2jmkA13 MET 6 HA 0.13 0.16 0.85 -0.75 4.52 4.90 2jmkA13 MET 6 HB2 0.12 0.01 0.21 -0.04 2.15 2.45 2jmkA13 MET 6 HB3 0.10 -0.00 -0.03 -0.04 2.03 2.06 2jmkA13 MET 6 HG2 0.05 0.01 -0.05 -0.04 2.63 2.61 2jmkA13 MET 6 HG3 0.07 0.02 -0.07 -0.04 2.56 2.54 2jmkA13 MET 6 HE3 0.05 0.01 -0.18 -0.04 2.10 1.94 2jmkA13 TYR 7 H 0.18 0.46 0.23 -0.55 8.29 8.61 2jmkA13 TYR 7 HA 0.06 0.15 1.10 -0.75 4.56 5.12 2jmkA13 TYR 7 HB2 0.00 0.00 -0.04 -0.04 3.06 2.98 2jmkA13 TYR 7 HB3 0.02 -0.04 0.23 -0.04 2.98 3.15 2jmkA13 TYR 7 HD2 -0.09 -0.03 -0.27 -0.04 7.15 6.73 2jmkA13 TYR 7 HE2 -0.25 -0.02 -0.16 -0.04 6.85 6.38 2jmkA13 ASN 8 H -0.04 0.65 0.29 -0.55 8.53 8.88 2jmkA13 ASN 8 HA 0.11 0.25 0.86 -0.75 4.76 5.22 2jmkA13 ASN 8 HB2 0.02 -0.07 0.29 -0.04 2.88 3.08 2jmkA13 ASN 8 HB3 0.05 -0.01 0.01 -0.04 2.79 2.80 2jmkA13 ASN 8 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 2jmkA13 ASN 8 HD22 0.06 -0.04 -0.09 -0.04 7.74 7.63 2jmkA13 ILE 9 H 0.17 0.71 0.39 -0.55 8.25 8.97 2jmkA13 ILE 9 HA 0.15 0.28 1.08 -0.75 4.18 4.93 2jmkA13 ILE 9 HB 0.31 -0.01 -0.05 -0.04 1.89 2.10 2jmkA13 ILE 9 HG12 0.11 -0.08 -0.29 -0.04 1.49 1.19 2jmkA13 ILE 9 HG13 0.15 0.00 -0.05 -0.04 1.21 1.27 2jmkA13 ILE 9 HG23 0.17 0.05 0.13 -0.04 0.93 1.24 2jmkA13 ILE 9 HD13 0.08 0.00 -0.07 -0.04 0.88 0.85 2jmkA13 SER 10 H 0.08 0.54 0.22 -0.55 8.46 8.76 2jmkA13 SER 10 HA 0.07 0.37 0.91 -0.75 4.49 5.09 2jmkA13 SER 10 HB2 0.04 -0.04 -0.15 -0.04 3.95 3.76 2jmkA13 SER 10 HB3 0.05 -0.05 -0.19 -0.04 3.93 3.69 2jmkA13 MET 11 H 0.07 0.24 -0.01 -0.55 8.47 8.22 2jmkA13 MET 11 HA 0.05 0.06 0.40 -0.75 4.52 4.28 2jmkA13 MET 11 HB2 0.04 0.02 0.06 -0.04 2.15 2.22 2jmkA13 MET 11 HB3 0.04 0.07 -0.13 -0.04 2.03 1.97 2jmkA13 MET 11 HG2 0.02 -0.01 0.08 -0.04 2.63 2.68 2jmkA13 MET 11 HG3 0.02 0.03 0.09 -0.04 2.56 2.67 2jmkA13 MET 11 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 2jmkA13 ALA 12 H 0.03 0.22 0.09 -0.55 8.40 8.19 2jmkA13 ALA 12 HA 0.03 -0.04 0.32 -0.75 4.34 3.90 2jmkA13 ALA 12 HB3 0.02 0.05 0.12 -0.04 1.41 1.55 2jmkA13 GLY 13 H 0.03 0.09 0.27 -0.55 8.43 8.28 2jmkA13 GLY 13 HA2 0.05 -0.06 0.38 -0.51 4.01 3.87 2jmkA13 GLY 13 HA3 0.04 0.08 0.44 -0.51 4.01 4.06 2jmkA13 SER 14 H 0.06 0.20 -0.05 -0.55 8.46 8.13 2jmkA13 SER 14 HA 0.08 0.19 0.77 -0.75 4.49 4.78 2jmkA13 SER 14 HB2 0.06 -0.02 0.09 -0.04 3.95 4.04 2jmkA13 SER 14 HB3 0.05 0.02 -0.42 -0.04 3.93 3.55 2jmkA13 HIS 15 H 0.12 -0.08 0.02 -0.55 8.41 7.91 2jmkA13 HIS 15 HA 0.03 -0.01 0.36 -0.75 4.63 4.25 2jmkA13 HIS 15 HB2 0.03 0.07 -0.49 -0.04 3.26 2.83 2jmkA13 HIS 15 HB3 0.03 0.12 0.04 -0.04 3.20 3.34 2jmkA13 HIS 15 HD2 0.02 -0.04 -0.10 -0.04 6.97 6.81 2jmkA13 HIS 15 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2jmkA13 PRO 16 HA 0.06 0.04 0.35 -0.51 4.44 4.38 2jmkA13 PRO 16 HB2 0.05 0.02 -0.07 -0.04 2.28 2.23 2jmkA13 PRO 16 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2jmkA13 PRO 16 HG2 0.07 0.04 0.13 -0.04 2.03 2.24 2jmkA13 PRO 16 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2jmkA13 PRO 16 HD2 -0.00 0.11 0.22 -0.04 3.68 3.97 2jmkA13 PRO 16 HD3 -0.17 0.07 0.17 -0.04 3.65 3.68 2jmkA13 THR 17 H 0.09 0.42 0.20 -0.55 8.28 8.44 2jmkA13 THR 17 HA 0.08 0.13 0.99 -0.75 4.39 4.84 2jmkA13 THR 17 HB 0.12 0.10 0.33 -0.04 4.32 4.82 2jmkA13 THR 17 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.16 2jmkA13 THR 18 H 0.07 0.20 0.11 -0.55 8.28 8.11 2jmkA13 THR 18 HA 0.09 0.12 0.67 -0.75 4.39 4.51 2jmkA13 THR 18 HB 0.05 0.00 0.14 -0.04 4.32 4.48 2jmkA13 THR 18 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.11 2jmkA13 ILE 19 H 0.14 0.82 0.41 -0.55 8.25 9.07 2jmkA13 ILE 19 HA 0.05 0.15 0.99 -0.75 4.18 4.62 2jmkA13 ILE 19 HB 0.08 -0.03 0.19 -0.04 1.89 2.09 2jmkA13 ILE 19 HG12 0.07 0.01 -0.16 -0.04 1.49 1.38 2jmkA13 ILE 19 HG13 0.13 0.17 -0.08 -0.04 1.21 1.39 2jmkA13 ILE 19 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.80 2jmkA13 ILE 19 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.95 2jmkA13 CYS 20 H 0.04 0.20 0.16 -0.55 8.50 8.36 2jmkA13 CYS 20 HA 0.09 0.32 0.95 -0.75 4.58 5.18 2jmkA13 CYS 20 HB2 0.05 -0.03 -0.03 -0.04 2.97 2.92 2jmkA13 CYS 20 HB3 0.05 -0.02 -0.02 -0.04 2.97 2.95 2jmkA13 VAL 21 H 0.10 0.63 0.32 -0.55 8.24 8.73 2jmkA13 VAL 21 HA 0.05 0.18 0.81 -0.75 4.13 4.42 2jmkA13 VAL 21 HB 0.04 -0.05 -0.10 -0.04 2.12 1.98 2jmkA13 VAL 21 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 2jmkA13 VAL 21 HG23 -0.09 0.09 -0.42 -0.04 0.95 0.49 2jmkA13 VAL 22 H 0.07 0.23 0.14 -0.55 8.24 8.13 2jmkA13 VAL 22 HA 0.06 0.18 0.60 -0.75 4.13 4.22 2jmkA13 VAL 22 HB 0.06 -0.14 0.15 -0.04 2.12 2.14 2jmkA13 VAL 22 HG13 0.04 0.02 0.18 -0.04 0.97 1.18 2jmkA13 VAL 22 HG23 0.04 0.06 0.12 -0.04 0.95 1.13 2jmkA13 MET 23 H 0.05 0.71 0.36 -0.55 8.47 9.04 2jmkA13 MET 23 HA 0.04 0.08 0.35 -0.75 4.52 4.24 2jmkA13 MET 23 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 2jmkA13 MET 23 HB3 0.02 0.04 0.08 -0.04 2.03 2.13 2jmkA13 MET 23 HG2 0.03 -0.00 0.18 -0.04 2.63 2.80 2jmkA13 MET 23 HG3 0.02 0.02 -0.18 -0.04 2.56 2.38 2jmkA13 MET 23 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2jmkA13 ASP 24 H 0.05 0.10 -0.27 -0.55 8.40 7.73 2jmkA13 ASP 24 HA 0.04 0.13 0.54 -0.75 4.63 4.59 2jmkA13 ASP 24 HB2 0.03 0.01 0.10 -0.04 2.71 2.81 2jmkA13 ASP 24 HB3 0.04 0.03 0.02 -0.04 2.70 2.74 2jmkA13 ARG 25 H 0.07 0.16 -0.32 -0.55 8.46 7.81 2jmkA13 ARG 25 HA 0.08 0.14 0.70 -0.75 4.34 4.51 2jmkA13 ARG 25 HB2 0.08 -0.05 0.10 -0.04 1.90 2.00 2jmkA13 ARG 25 HB3 0.14 0.03 0.16 -0.04 1.80 2.09 2jmkA13 ARG 25 HG2 0.06 -0.08 -0.12 -0.04 1.67 1.49 2jmkA13 ARG 25 HG3 0.07 0.06 0.05 -0.04 1.67 1.80 2jmkA13 ARG 25 HD2 0.14 0.06 0.04 -0.04 3.22 3.42 2jmkA13 ARG 25 HD3 0.10 -0.03 0.01 -0.04 3.22 3.26 2jmkA13 PHE 26 H 0.15 0.21 -0.65 -0.55 8.34 7.49 2jmkA13 PHE 26 HA -0.06 0.09 0.32 -0.75 4.62 4.22 2jmkA13 PHE 26 HB2 -0.09 0.04 -0.02 -0.04 3.15 3.04 2jmkA13 PHE 26 HB3 -0.19 0.08 0.09 -0.04 3.06 3.00 2jmkA13 PHE 26 HD2 -0.28 0.00 -0.24 -0.04 7.28 6.72 2jmkA13 PHE 26 HE2 -0.47 0.02 -0.22 -0.04 7.38 6.67 2jmkA13 PHE 26 HZ -0.16 -0.00 -0.18 -0.04 7.32 6.93 2jmkA13 LEU 27 H 0.15 0.23 -0.11 -0.55 8.37 8.10 2jmkA13 LEU 27 HA 0.06 0.08 0.31 -0.75 4.35 4.04 2jmkA13 LEU 27 HB2 0.07 0.03 0.08 -0.04 1.64 1.77 2jmkA13 LEU 27 HB3 0.06 0.03 0.04 -0.04 1.64 1.73 2jmkA13 LEU 27 HG 0.06 0.02 -0.21 -0.04 1.64 1.48 2jmkA13 LEU 27 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 2jmkA13 LEU 27 HD23 0.06 0.00 0.01 -0.04 0.89 0.93 2jmkA13 GLU 28 H 0.04 0.11 -0.45 -0.55 8.60 7.74 2jmkA13 GLU 28 HA 0.06 0.06 0.36 -0.75 4.29 4.02 2jmkA13 GLU 28 HB2 0.15 0.09 0.06 -0.04 2.09 2.35 2jmkA13 GLU 28 HB3 0.20 0.03 -0.01 -0.04 1.99 2.18 2jmkA13 GLU 28 HG2 0.07 -0.05 0.04 -0.04 2.34 2.37 2jmkA13 GLU 28 HG3 0.09 0.05 0.03 -0.04 2.34 2.47 2jmkA13 SER 29 H -0.17 0.52 -0.20 -0.55 8.46 8.06 2jmkA13 SER 29 HA -1.73 0.02 0.34 -0.75 4.49 2.37 2jmkA13 SER 29 HB2 -0.77 -0.00 0.07 -0.04 3.95 3.20 2jmkA13 SER 29 HB3 -0.42 0.14 0.18 -0.04 3.93 3.79 2jmkA13 PHE 30 H -0.22 0.56 -0.26 -0.55 8.34 7.86 2jmkA13 PHE 30 HA -0.23 0.02 0.34 -0.75 4.62 4.00 2jmkA13 PHE 30 HB2 -0.45 0.02 0.00 -0.04 3.15 2.68 2jmkA13 PHE 30 HB3 -0.17 0.07 0.03 -0.04 3.06 2.95 2jmkA13 PHE 30 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 2jmkA13 PHE 30 HE2 -0.15 0.04 -0.09 -0.04 7.38 7.13 2jmkA13 PHE 30 HZ -0.05 0.05 -0.20 -0.04 7.32 7.08 2jmkA13 SER 31 H -0.01 0.51 -0.21 -0.55 8.46 8.20 2jmkA13 SER 31 HA -0.12 0.01 0.34 -0.75 4.49 3.96 2jmkA13 SER 31 HB2 0.01 -0.06 0.06 -0.04 3.95 3.93 2jmkA13 SER 31 HB3 0.03 0.12 0.23 -0.04 3.93 4.26 2jmkA13 GLU 32 H 0.03 0.60 -0.12 -0.55 8.60 8.56 2jmkA13 GLU 32 HA 0.07 0.05 0.46 -0.75 4.29 4.11 2jmkA13 GLU 32 HB2 0.37 0.04 0.07 -0.04 2.09 2.53 2jmkA13 GLU 32 HB3 0.50 0.07 0.01 -0.04 1.99 2.54 2jmkA13 GLU 32 HG2 0.46 0.02 -0.05 -0.04 2.34 2.73 2jmkA13 GLU 32 HG3 0.20 -0.06 -0.01 -0.04 2.34 2.43 2jmkA13 LEU 33 H -0.04 0.63 -0.16 -0.55 8.37 8.25 2jmkA13 LEU 33 HA -0.54 -0.03 0.36 -0.75 4.35 3.39 2jmkA13 LEU 33 HB2 -0.02 0.09 0.07 -0.04 1.64 1.74 2jmkA13 LEU 33 HB3 -0.01 0.09 0.14 -0.04 1.64 1.82 2jmkA13 LEU 33 HG -0.02 -0.07 -0.12 -0.04 1.64 1.39 2jmkA13 LEU 33 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.69 2jmkA13 LEU 33 HD23 0.28 -0.01 -0.15 -0.04 0.89 0.98 2jmkA13 TYR 34 H -0.06 0.59 -0.35 -0.55 8.29 7.92 2jmkA13 TYR 34 HA -0.33 0.03 0.37 -0.75 4.56 3.87 2jmkA13 TYR 34 HB2 -0.35 -0.02 0.02 -0.04 3.06 2.67 2jmkA13 TYR 34 HB3 -0.31 0.18 0.06 -0.04 2.98 2.87 2jmkA13 TYR 34 HD2 -0.88 0.02 -0.09 -0.04 7.15 6.16 2jmkA13 TYR 34 HE2 -0.31 0.01 -0.16 -0.04 6.85 6.34 2jmkA13 ASP 35 H -0.14 0.34 -0.57 -0.55 8.40 7.49 2jmkA13 ASP 35 HA -0.37 0.10 0.60 -0.75 4.63 4.20 2jmkA13 ASP 35 HB2 -0.06 0.10 0.21 -0.04 2.71 2.92 2jmkA13 ASP 35 HB3 -0.09 -0.05 -0.03 -0.04 2.70 2.48 2jmkA13 ILE 36 H -0.24 0.38 -0.10 -0.55 8.25 7.74 2jmkA13 ILE 36 HA -0.17 0.09 0.68 -0.75 4.18 4.03 2jmkA13 ILE 36 HB -0.22 -0.01 -0.01 -0.04 1.89 1.61 2jmkA13 ILE 36 HG12 -0.23 0.05 -0.34 -0.04 1.49 0.92 2jmkA13 ILE 36 HG13 -0.14 -0.07 -0.04 -0.04 1.21 0.92 2jmkA13 ILE 36 HG23 -0.79 0.07 0.05 -0.04 0.93 0.23 2jmkA13 ILE 36 HD13 -0.24 -0.03 -0.25 -0.04 0.88 0.31 2jmkA13 ILE 37 H -0.25 0.65 0.02 -0.55 8.25 8.13 2jmkA13 ILE 37 HA -0.11 -0.00 0.33 -0.75 4.18 3.65 2jmkA13 ILE 37 HB 0.02 0.07 0.06 -0.04 1.89 2.00 2jmkA13 ILE 37 HG12 0.23 0.02 -0.08 -0.04 1.49 1.61 2jmkA13 ILE 37 HG13 0.02 0.03 0.09 -0.04 1.21 1.31 2jmkA13 ILE 37 HG23 -0.40 -0.00 -0.13 -0.04 0.93 0.36 2jmkA13 ILE 37 HD13 0.18 -0.04 -0.07 -0.04 0.88 0.91 2jmkA13 ASP 38 H -0.30 0.09 -0.78 -0.55 8.40 6.86 2jmkA13 ASP 38 HA -0.21 0.06 0.40 -0.75 4.63 4.13 2jmkA13 ASP 38 HB2 -0.31 0.11 -0.04 -0.04 2.71 2.43 2jmkA13 ASP 38 HB3 -0.21 -0.07 -0.04 -0.04 2.70 2.33 2jmkA13 GLU 39 H -0.15 0.28 -0.44 -0.55 8.60 7.75 2jmkA13 GLU 39 HA -0.08 0.04 0.50 -0.75 4.29 4.00 2jmkA13 GLU 39 HB2 -0.09 0.29 0.12 -0.04 2.09 2.36 2jmkA13 GLU 39 HB3 -0.06 -0.28 0.15 -0.04 1.99 1.75 2jmkA13 GLU 39 HG2 -0.06 -0.08 0.06 -0.04 2.34 2.22 2jmkA13 GLU 39 HG3 -0.07 -0.02 0.04 -0.04 2.34 2.25 2jmkA13 ASN 40 H -0.04 -0.11 0.19 -0.55 8.53 8.03 2jmkA13 ASN 40 HA -0.03 0.29 0.90 -0.75 4.76 5.17 2jmkA13 ASN 40 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 2jmkA13 ASN 40 HB3 -0.03 0.12 -0.04 -0.04 2.79 2.80 2jmkA13 ASN 40 HD21 -0.01 0.00 -0.19 -0.04 7.03 6.79 2jmkA13 ASN 40 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.67 2jmkA13 ASP 41 H -0.03 -0.06 0.18 -0.55 8.40 7.94 2jmkA13 ASP 41 HA -0.01 0.05 0.45 -0.75 4.63 4.37 2jmkA13 ASP 41 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.70 2jmkA13 ASP 41 HB3 -0.02 0.08 0.18 -0.04 2.70 2.90 2jmkA13 THR 42 H 0.00 0.18 0.27 -0.55 8.28 8.18 2jmkA13 THR 42 HA 0.01 0.20 0.65 -0.75 4.39 4.49 2jmkA13 THR 42 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 2jmkA13 THR 42 HG23 0.03 -0.00 0.09 -0.04 1.22 1.30 2jmkA13 ASP 43 H 0.01 0.08 -0.05 -0.55 8.40 7.89 2jmkA13 ASP 43 HA 0.02 0.11 0.38 -0.75 4.63 4.38 2jmkA13 ASP 43 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 2jmkA13 ASP 43 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 2jmkA13 VAL 44 H 0.01 0.12 -0.70 -0.55 8.24 7.12 2jmkA13 VAL 44 HA 0.04 0.14 0.60 -0.75 4.13 4.15 2jmkA13 VAL 44 HB -0.00 -0.04 -0.03 -0.04 2.12 2.01 2jmkA13 VAL 44 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.81 2jmkA13 VAL 44 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 2jmkA13 MET 45 H 0.03 0.16 -0.22 -0.55 8.47 7.89 2jmkA13 MET 45 HA 0.08 0.06 0.35 -0.75 4.52 4.26 2jmkA13 MET 45 HB2 0.04 0.14 0.26 -0.04 2.15 2.55 2jmkA13 MET 45 HB3 0.08 0.02 -0.01 -0.04 2.03 2.07 2jmkA13 MET 45 HG2 0.00 -0.02 -0.00 -0.04 2.63 2.57 2jmkA13 MET 45 HG3 0.00 0.08 0.01 -0.04 2.56 2.62 2jmkA13 MET 45 HE3 0.10 0.01 -0.03 -0.04 2.10 2.13 2jmkA13 MET 46 H 0.06 0.34 -0.14 -0.55 8.47 8.18 2jmkA13 MET 46 HA 0.07 0.07 0.38 -0.75 4.52 4.29 2jmkA13 MET 46 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 2jmkA13 MET 46 HB3 0.04 0.02 0.08 -0.04 2.03 2.13 2jmkA13 MET 46 HG2 0.02 0.01 -0.04 -0.04 2.63 2.59 2jmkA13 MET 46 HG3 0.03 -0.00 -0.25 -0.04 2.56 2.29 2jmkA13 MET 46 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2jmkA13 ASP 47 H 0.06 0.23 -0.20 -0.55 8.40 7.94 2jmkA13 ASP 47 HA 0.03 0.03 0.32 -0.75 4.63 4.25 2jmkA13 ASP 47 HB2 0.03 -0.00 0.11 -0.04 2.71 2.80 2jmkA13 ASP 47 HB3 0.06 0.07 0.12 -0.04 2.70 2.90 2jmkA13 PHE 48 H 0.21 0.44 -0.54 -0.55 8.34 7.89 2jmkA13 PHE 48 HA 0.05 0.01 0.44 -0.75 4.62 4.36 2jmkA13 PHE 48 HB2 0.05 -0.01 0.04 -0.04 3.15 3.19 2jmkA13 PHE 48 HB3 0.04 0.18 0.21 -0.04 3.06 3.45 2jmkA13 PHE 48 HD2 0.11 0.03 -0.07 -0.04 7.28 7.31 2jmkA13 PHE 48 HE2 0.03 -0.02 -0.11 -0.04 7.38 7.23 2jmkA13 PHE 48 HZ -0.35 0.05 -0.03 -0.04 7.32 6.94 2jmkA13 ILE 49 H 0.20 0.68 0.08 -0.55 8.25 8.66 2jmkA13 ILE 49 HA -0.15 -0.05 0.42 -0.75 4.18 3.65 2jmkA13 ILE 49 HB 0.06 0.08 0.18 -0.04 1.89 2.17 2jmkA13 ILE 49 HG12 0.14 -0.05 0.01 -0.04 1.49 1.56 2jmkA13 ILE 49 HG13 0.29 0.05 0.12 -0.04 1.21 1.63 2jmkA13 ILE 49 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2jmkA13 ILE 49 HD13 0.11 -0.02 -0.16 -0.04 0.88 0.77 2jmkA13 SER 50 H 0.00 0.55 -0.16 -0.55 8.46 8.30 2jmkA13 SER 50 HA -0.02 0.20 0.53 -0.75 4.49 4.44 2jmkA13 SER 50 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.91 2jmkA13 SER 50 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.90 2jmkA13 ARG 51 H -0.08 0.27 -0.39 -0.55 8.46 7.70 2jmkA13 ARG 51 HA -0.13 -0.03 0.41 -0.75 4.34 3.83 2jmkA13 ARG 51 HB2 -0.09 0.03 0.14 -0.04 1.90 1.94 2jmkA13 ARG 51 HB3 -0.18 0.07 0.28 -0.04 1.80 1.93 2jmkA13 ARG 51 HG2 -0.23 -0.08 -0.04 -0.04 1.67 1.28 2jmkA13 ARG 51 HG3 -0.61 -0.01 -0.31 -0.04 1.67 0.70 2jmkA13 ARG 51 HD2 -0.23 0.02 0.05 -0.04 3.22 3.02 2jmkA13 ARG 51 HD3 -0.13 -0.01 0.02 -0.04 3.22 3.07 2jmkA13 PHE 52 H -0.19 0.52 -0.07 -0.55 8.34 8.04 2jmkA13 PHE 52 HA -0.15 0.05 0.65 -0.75 4.62 4.41 2jmkA13 PHE 52 HB2 -0.60 0.09 0.14 -0.04 3.15 2.74 2jmkA13 PHE 52 HB3 -0.25 -0.05 -0.04 -0.04 3.06 2.67 2jmkA13 PHE 52 HD2 -0.59 0.04 0.01 -0.04 7.28 6.70 2jmkA13 PHE 52 HE2 0.11 -0.06 -0.11 -0.04 7.38 7.28 2jmkA13 PHE 52 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.16 2jmkA13 ALA 53 H -0.05 0.33 0.12 -0.55 8.40 8.25 2jmkA13 ALA 53 HA 0.02 0.12 0.66 -0.75 4.34 4.38 2jmkA13 ALA 53 HB3 -0.01 -0.08 0.21 -0.04 1.41 1.50 2jmkA13 ARG 54 H 0.01 0.18 0.25 -0.55 8.46 8.35 2jmkA13 ARG 54 HA -0.01 0.19 0.95 -0.75 4.34 4.71 2jmkA13 ARG 54 HB2 -0.02 0.14 -0.03 -0.04 1.90 1.95 2jmkA13 ARG 54 HB3 -0.01 -0.09 0.04 -0.04 1.80 1.70 2jmkA13 ARG 54 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 2jmkA13 ARG 54 HG3 -0.03 0.18 -0.06 -0.04 1.67 1.72 2jmkA13 ARG 54 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.06 2jmkA13 ARG 54 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.00 2jmkA13 THR 55 H 0.00 0.22 0.06 -0.55 8.28 8.01 2jmkA13 THR 55 HA 0.01 0.08 0.50 -0.75 4.39 4.22 2jmkA13 THR 55 HB 0.01 -0.01 0.14 -0.04 4.32 4.41 2jmkA13 THR 55 HG23 0.01 0.02 0.01 -0.04 1.22 1.21 2jmkA13 ASP 56 H 0.01 0.75 0.16 -0.55 8.40 8.77 2jmkA13 ASP 56 HA 0.00 0.04 0.49 -0.75 4.63 4.41 2jmkA13 ASP 56 HB2 -0.00 -0.01 -0.31 -0.04 2.71 2.35 2jmkA13 ASP 56 HB3 0.00 -0.04 -0.02 -0.04 2.70 2.60 2jmkA13 GLU 57 H 0.00 0.15 0.13 -0.55 8.60 8.34 2jmkA13 GLU 57 HA 0.01 0.02 0.31 -0.75 4.29 3.87 2jmkA13 GLU 57 HB2 0.00 -0.03 -0.20 -0.04 2.09 1.83 2jmkA13 GLU 57 HB3 0.01 0.18 0.26 -0.04 1.99 2.39 2jmkA13 GLU 57 HG2 0.01 -0.04 0.15 -0.04 2.34 2.42 2jmkA13 GLU 57 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 2jmkA13 ILE 58 H 0.01 0.06 -0.15 -0.55 8.25 7.62 2jmkA13 ILE 58 HA 0.01 0.15 0.89 -0.75 4.18 4.48 2jmkA13 ILE 58 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 2jmkA13 ILE 58 HG12 0.02 0.04 -0.14 -0.04 1.49 1.37 2jmkA13 ILE 58 HG13 0.01 -0.01 -0.47 -0.04 1.21 0.71 2jmkA13 ILE 58 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2jmkA13 ILE 58 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2jmkA13 MET 59 H 0.01 0.15 0.12 -0.55 8.47 8.21 2jmkA13 MET 59 HA 0.01 0.26 0.87 -0.75 4.52 4.91 2jmkA13 MET 59 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 2jmkA13 MET 59 HB3 0.01 -0.11 0.04 -0.04 2.03 1.93 2jmkA13 MET 59 HG2 0.01 0.06 -0.19 -0.04 2.63 2.46 2jmkA13 MET 59 HG3 0.01 0.01 -0.09 -0.04 2.56 2.45 2jmkA13 MET 59 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 2jmkA13 PRO 60 HA 0.01 0.13 0.44 -0.51 4.44 4.52 2jmkA13 PRO 60 HB2 0.01 0.06 0.04 -0.04 2.28 2.33 2jmkA13 PRO 60 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2jmkA13 PRO 60 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 2jmkA13 PRO 60 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 2jmkA13 PRO 60 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 2jmkA13 PRO 60 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2jmkA13 GLU 61 H 0.01 0.03 -0.37 -0.55 8.60 7.72 2jmkA13 GLU 61 HA 0.01 0.23 0.70 -0.75 4.29 4.47 2jmkA13 GLU 61 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 2jmkA13 GLU 61 HB3 0.01 0.03 0.21 -0.04 1.99 2.19 2jmkA13 GLU 61 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 2jmkA13 GLU 61 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 2jmkA13 ASP 62 H 0.01 0.23 -0.64 -0.55 8.40 7.45 2jmkA13 ASP 62 HA 0.02 0.11 0.86 -0.75 4.63 4.86 2jmkA13 ASP 62 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2jmkA13 ASP 62 HB3 0.02 -0.07 0.12 -0.04 2.70 2.72 2jmkA13 LYS 63 H 0.02 0.60 0.39 -0.55 8.42 8.88 2jmkA13 LYS 63 HA 0.02 0.19 0.83 -0.75 4.32 4.60 2jmkA13 LYS 63 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2jmkA13 LYS 63 HB3 0.01 0.06 -0.18 -0.04 1.79 1.64 2jmkA13 LYS 63 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.34 2jmkA13 LYS 63 HG3 0.02 0.07 -0.26 -0.04 1.46 1.25 2jmkA13 LYS 63 HD2 0.01 0.04 -0.12 -0.04 1.69 1.58 2jmkA13 LYS 63 HD3 0.01 -0.04 -0.15 -0.04 1.68 1.47 2jmkA13 LYS 63 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 2jmkA13 LYS 63 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2jmkA13 THR 64 H 0.02 0.15 0.17 -0.55 8.28 8.07 2jmkA13 THR 64 HA 0.05 0.33 0.85 -0.75 4.39 4.86 2jmkA13 THR 64 HB 0.04 0.00 0.06 -0.04 4.32 4.38 2jmkA13 THR 64 HG23 0.08 -0.02 0.07 -0.04 1.22 1.31 2jmkA13 VAL 65 H 0.05 0.71 0.38 -0.55 8.24 8.83 2jmkA13 VAL 65 HA 0.02 0.19 0.84 -0.75 4.13 4.43 2jmkA13 VAL 65 HB 0.02 -0.05 -0.11 -0.04 2.12 1.94 2jmkA13 VAL 65 HG13 0.02 -0.02 -0.29 -0.04 0.97 0.64 2jmkA13 VAL 65 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.95 2jmkA13 GLY 66 H 0.08 0.15 0.27 -0.55 8.43 8.38 2jmkA13 GLY 66 HA2 0.09 0.18 0.54 -0.51 4.01 4.30 2jmkA13 GLY 66 HA3 -0.04 -0.02 0.50 -0.51 4.01 3.94 2jmkA13 PHE 67 H -0.24 0.87 0.39 -0.55 8.34 8.81 2jmkA13 PHE 67 HA 0.03 0.31 1.08 -0.75 4.62 5.30 2jmkA13 PHE 67 HB2 -0.03 0.02 0.04 -0.04 3.15 3.15 2jmkA13 PHE 67 HB3 -0.00 -0.04 -0.05 -0.04 3.06 2.93 2jmkA13 PHE 67 HD2 -0.04 -0.05 -0.10 -0.04 7.28 7.05 2jmkA13 PHE 67 HE2 -0.05 -0.00 -0.05 -0.04 7.38 7.24 2jmkA13 PHE 67 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.20 2jmkA13 VAL 68 H -0.03 0.61 0.39 -0.55 8.24 8.66 2jmkA13 VAL 68 HA -0.28 0.28 1.18 -0.75 4.13 4.55 2jmkA13 VAL 68 HB -1.36 -0.05 0.13 -0.04 2.12 0.80 2jmkA13 VAL 68 HG13 -0.73 0.05 -0.18 -0.04 0.97 0.07 2jmkA13 VAL 68 HG23 0.02 -0.05 -0.25 -0.04 0.95 0.62 2jmkA13 VAL 69 H -0.17 0.72 0.34 -0.55 8.24 8.59 2jmkA13 VAL 69 HA -0.07 0.14 1.02 -0.75 4.13 4.47 2jmkA13 VAL 69 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 2jmkA13 VAL 69 HG13 0.00 0.00 -0.12 -0.04 0.97 0.81 2jmkA13 VAL 69 HG23 0.09 -0.00 -0.13 -0.04 0.95 0.86 2jmkA13 VAL 70 H -0.04 0.80 0.34 -0.55 8.24 8.79 2jmkA13 VAL 70 HA -0.04 0.41 1.10 -0.75 4.13 4.85 2jmkA13 VAL 70 HB 0.15 -0.05 0.14 -0.04 2.12 2.32 2jmkA13 VAL 70 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 2jmkA13 VAL 70 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 2jmkA13 ASN 71 H 0.02 0.85 0.22 -0.55 8.53 9.07 2jmkA13 ASN 71 HA 0.04 0.18 1.05 -0.75 4.76 5.28 2jmkA13 ASN 71 HB2 0.02 0.00 0.13 -0.04 2.88 2.99 2jmkA13 ASN 71 HB3 0.02 -0.16 0.09 -0.04 2.79 2.71 2jmkA13 ASN 71 HD21 0.01 0.01 -0.08 -0.04 7.03 6.93 2jmkA13 ASN 71 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 2jmkA13 ALA 72 H 0.06 0.57 0.14 -0.55 8.40 8.62 2jmkA13 ALA 72 HA 0.07 0.20 0.46 -0.75 4.34 4.31 2jmkA13 ALA 72 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 2jmkA13 ASP 73 H 0.04 0.13 -0.25 -0.55 8.40 7.76 2jmkA13 ASP 73 HA 0.03 0.14 0.52 -0.75 4.63 4.56 2jmkA13 ASP 73 HB2 0.02 0.06 0.01 -0.04 2.71 2.75 2jmkA13 ASP 73 HB3 0.02 -0.09 0.10 -0.04 2.70 2.70 2jmkA13 LYS 74 H 0.03 0.02 -0.14 -0.55 8.42 7.78 2jmkA13 LYS 74 HA 0.03 0.22 0.71 -0.75 4.32 4.52 2jmkA13 LYS 74 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 2jmkA13 LYS 74 HB3 0.02 0.04 0.13 -0.04 1.79 1.95 2jmkA13 LYS 74 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 2jmkA13 LYS 74 HG3 0.01 -0.08 -0.15 -0.04 1.46 1.20 2jmkA13 LYS 74 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2jmkA13 LYS 74 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2jmkA13 LYS 74 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.89 2jmkA13 LYS 74 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2jmkA13 LYS 75 H 0.05 0.09 -0.78 -0.55 8.42 7.23 2jmkA13 LYS 75 HA 0.06 0.12 0.34 -0.75 4.32 4.08 2jmkA13 LYS 75 HB2 0.08 -0.14 0.19 -0.04 1.87 1.96 2jmkA13 LYS 75 HB3 0.07 0.09 -0.01 -0.04 1.79 1.90 2jmkA13 LYS 75 HG2 0.07 -0.05 -0.56 -0.04 1.46 0.88 2jmkA13 LYS 75 HG3 0.08 0.14 -0.01 -0.04 1.46 1.64 2jmkA13 LYS 75 HD2 0.22 -0.18 0.04 -0.04 1.69 1.72 2jmkA13 LYS 75 HD3 0.16 0.04 -0.04 -0.04 1.68 1.80 2jmkA13 LYS 75 HE2 0.09 0.02 -0.02 -0.04 2.99 3.03 2jmkA13 LYS 75 HE3 0.13 -0.04 -0.01 -0.04 2.99 3.03 2jmkA13 LEU 76 H 0.04 0.30 -0.17 -0.55 8.37 7.99 2jmkA13 LEU 76 HA 0.03 0.21 0.93 -0.75 4.35 4.76 2jmkA13 LEU 76 HB2 0.01 -0.18 0.05 -0.04 1.64 1.49 2jmkA13 LEU 76 HB3 0.01 0.00 -0.06 -0.04 1.64 1.55 2jmkA13 LEU 76 HG 0.03 0.01 -0.15 -0.04 1.64 1.49 2jmkA13 LEU 76 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2jmkA13 LEU 76 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 2jmkA13 MET 77 H 0.01 0.53 0.25 -0.55 8.47 8.71 2jmkA13 MET 77 HA -0.09 0.19 1.02 -0.75 4.52 4.89 2jmkA13 MET 77 HB2 -0.01 0.17 0.14 -0.04 2.15 2.41 2jmkA13 MET 77 HB3 -0.15 -0.10 0.01 -0.04 2.03 1.74 2jmkA13 MET 77 HG2 0.03 -0.12 -0.85 -0.04 2.63 1.65 2jmkA13 MET 77 HG3 0.09 0.08 -0.26 -0.04 2.56 2.43 2jmkA13 MET 77 HE3 0.21 -0.02 -0.23 -0.04 2.10 2.02 2jmkA13 SER 78 H -0.13 0.62 0.28 -0.55 8.46 8.68 2jmkA13 SER 78 HA -0.09 0.25 1.03 -0.75 4.49 4.93 2jmkA13 SER 78 HB2 -0.05 -0.08 0.11 -0.04 3.95 3.90 2jmkA13 SER 78 HB3 -0.07 -0.01 0.01 -0.04 3.93 3.82 2jmkA13 VAL 79 H -0.15 0.86 0.42 -0.55 8.24 8.82 2jmkA13 VAL 79 HA -0.23 0.14 1.13 -0.75 4.13 4.42 2jmkA13 VAL 79 HB 0.14 -0.03 -0.02 -0.04 2.12 2.17 2jmkA13 VAL 79 HG13 -0.44 -0.00 -0.23 -0.04 0.97 0.26 2jmkA13 VAL 79 HG23 -0.07 0.03 0.12 -0.04 0.95 0.99 2jmkA13 SER 80 H -0.43 0.63 0.25 -0.55 8.46 8.36 2jmkA13 SER 80 HA -0.50 0.08 0.92 -0.75 4.49 4.24 2jmkA13 SER 80 HB2 -0.82 -0.04 0.10 -0.04 3.95 3.16 2jmkA13 SER 80 HB3 -0.40 0.00 0.05 -0.04 3.93 3.54 2jmkA13 PHE 81 H -0.99 0.25 0.08 -0.55 8.34 7.13 2jmkA13 PHE 81 HA -0.27 0.11 1.12 -0.75 4.62 4.83 2jmkA13 PHE 81 HB2 -0.55 0.01 0.08 -0.04 3.15 2.65 2jmkA13 PHE 81 HB3 -0.89 -0.06 -0.10 -0.04 3.06 1.97 2jmkA13 PHE 81 HD2 -0.33 0.06 -0.19 -0.04 7.28 6.77 2jmkA13 PHE 81 HE2 -0.06 -0.02 -0.08 -0.04 7.38 7.18 2jmkA13 PHE 81 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 2jmkA13 SER 82 H 0.01 0.41 0.28 -0.55 8.46 8.61 2jmkA13 SER 82 HA -0.05 0.00 0.39 -0.75 4.49 4.08 2jmkA13 SER 82 HB2 0.00 0.13 0.23 -0.04 3.95 4.27 2jmkA13 SER 82 HB3 0.02 -0.07 -0.01 -0.04 3.93 3.83 2jmkA13 ASP 83 H -0.04 0.08 0.16 -0.55 8.40 8.04 2jmkA13 ASP 83 HA -0.09 0.16 0.53 -0.75 4.63 4.48 2jmkA13 ASP 83 HB2 -0.03 -0.04 0.23 -0.04 2.71 2.82 2jmkA13 ASP 83 HB3 -0.03 0.06 0.07 -0.04 2.70 2.75 2jmkA13 ILE 84 H 0.05 0.28 0.25 -0.55 8.25 8.27 2jmkA13 ILE 84 HA 0.04 0.13 0.72 -0.75 4.18 4.31 2jmkA13 ILE 84 HB 0.07 -0.22 0.18 -0.04 1.89 1.87 2jmkA13 ILE 84 HG12 0.34 0.17 0.08 -0.04 1.49 2.03 2jmkA13 ILE 84 HG13 0.14 0.14 -0.13 -0.04 1.21 1.33 2jmkA13 ILE 84 HG23 0.08 0.06 -0.08 -0.04 0.93 0.94 2jmkA13 ILE 84 HD13 0.13 -0.04 -0.08 -0.04 0.88 0.85 2jmkA13 ASP 85 H 0.04 0.07 0.15 -0.55 8.40 8.11 2jmkA13 ASP 85 HA 0.02 0.15 0.41 -0.75 4.63 4.46 2jmkA13 ASP 85 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 2jmkA13 ASP 85 HB3 0.03 -0.16 0.16 -0.04 2.70 2.69 2jmkA13 GLU 86 H 0.02 0.18 0.21 -0.55 8.60 8.46 2jmkA13 GLU 86 HA 0.03 0.21 0.55 -0.75 4.29 4.33 2jmkA13 GLU 86 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 2jmkA13 GLU 86 HB3 0.01 0.08 0.13 -0.04 1.99 2.18 2jmkA13 GLU 86 HG2 0.02 -0.09 0.17 -0.04 2.34 2.39 2jmkA13 GLU 86 HG3 0.02 0.03 -0.08 -0.04 2.34 2.27 2jmkA13 ASN 87 H 0.03 0.07 -0.03 -0.55 8.53 8.05 2jmkA13 ASN 87 HA 0.03 0.13 0.37 -0.75 4.76 4.53 2jmkA13 ASN 87 HB2 0.02 0.01 0.12 -0.04 2.88 3.00 2jmkA13 ASN 87 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 2jmkA13 ASN 87 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 2jmkA13 ASN 87 HD22 0.02 0.05 0.02 -0.04 7.74 7.79 2jmkA13 MET 88 H 0.05 0.08 -0.46 -0.55 8.47 7.59 2jmkA13 MET 88 HA 0.06 0.10 0.51 -0.75 4.52 4.44 2jmkA13 MET 88 HB2 0.08 0.10 0.01 -0.04 2.15 2.30 2jmkA13 MET 88 HB3 0.08 0.02 -0.02 -0.04 2.03 2.07 2jmkA13 MET 88 HG2 0.05 0.02 0.02 -0.04 2.63 2.68 2jmkA13 MET 88 HG3 0.05 -0.04 -0.06 -0.04 2.56 2.47 2jmkA13 MET 88 HE3 0.03 0.02 0.04 -0.04 2.10 2.14 2jmkA13 LYS 89 H 0.07 0.20 -0.30 -0.55 8.42 7.84 2jmkA13 LYS 89 HA 0.14 0.05 0.34 -0.75 4.32 4.10 2jmkA13 LYS 89 HB2 0.05 0.11 0.21 -0.04 1.87 2.20 2jmkA13 LYS 89 HB3 0.04 0.00 0.01 -0.04 1.79 1.81 2jmkA13 LYS 89 HG2 0.05 0.07 0.04 -0.04 1.46 1.58 2jmkA13 LYS 89 HG3 0.07 0.21 0.05 -0.04 1.46 1.75 2jmkA13 LYS 89 HD2 0.00 0.09 -0.05 -0.04 1.69 1.68 2jmkA13 LYS 89 HD3 0.01 -0.12 0.02 -0.04 1.68 1.56 2jmkA13 LYS 89 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2jmkA13 LYS 89 HE3 -0.05 0.15 0.03 -0.04 2.99 3.08 2jmkA13 LYS 90 H 0.05 0.36 -0.42 -0.55 8.42 7.86 2jmkA13 LYS 90 HA 0.04 0.06 0.37 -0.75 4.32 4.04 2jmkA13 LYS 90 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 2jmkA13 LYS 90 HB3 0.04 0.06 0.12 -0.04 1.79 1.96 2jmkA13 LYS 90 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.29 2jmkA13 LYS 90 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 2jmkA13 LYS 90 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2jmkA13 LYS 90 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2jmkA13 LYS 90 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2jmkA13 LYS 90 HE3 0.02 0.00 -0.03 -0.04 2.99 2.93 2jmkA13 VAL 91 H 0.06 0.25 -0.12 -0.55 8.24 7.88 2jmkA13 VAL 91 HA 0.04 0.06 0.42 -0.75 4.13 3.89 2jmkA13 VAL 91 HB 0.08 0.04 0.14 -0.04 2.12 2.34 2jmkA13 VAL 91 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 2jmkA13 VAL 91 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 2jmkA13 ILE 92 H 0.13 0.59 -0.06 -0.55 8.25 8.36 2jmkA13 ILE 92 HA 0.31 -0.01 0.33 -0.75 4.18 4.06 2jmkA13 ILE 92 HB 0.25 0.09 0.05 -0.04 1.89 2.24 2jmkA13 ILE 92 HG12 0.17 -0.06 -0.02 -0.04 1.49 1.53 2jmkA13 ILE 92 HG13 0.16 0.03 0.06 -0.04 1.21 1.42 2jmkA13 ILE 92 HG23 0.34 -0.01 -0.08 -0.04 0.93 1.14 2jmkA13 ILE 92 HD13 0.12 -0.03 -0.16 -0.04 0.88 0.77 2jmkA13 LYS 93 H 0.11 0.56 -0.37 -0.55 8.42 8.17 2jmkA13 LYS 93 HA 0.10 0.01 0.42 -0.75 4.32 4.09 2jmkA13 LYS 93 HB2 0.06 0.07 0.12 -0.04 1.87 2.07 2jmkA13 LYS 93 HB3 0.05 0.09 0.17 -0.04 1.79 2.06 2jmkA13 LYS 93 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.28 2jmkA13 LYS 93 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 2jmkA13 LYS 93 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2jmkA13 LYS 93 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2jmkA13 LYS 93 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 2jmkA13 LYS 93 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 2jmkA13 ALA 94 H 0.05 0.56 -0.07 -0.55 8.40 8.40 2jmkA13 ALA 94 HA 0.00 0.02 0.42 -0.75 4.34 4.03 2jmkA13 ALA 94 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 2jmkA13 THR 95 H 0.02 0.71 -0.05 -0.55 8.28 8.41 2jmkA13 THR 95 HA -0.45 0.03 0.37 -0.75 4.39 3.59 2jmkA13 THR 95 HB 0.12 0.03 0.04 -0.04 4.32 4.46 2jmkA13 THR 95 HG23 -0.83 -0.00 -0.18 -0.04 1.22 0.16 2jmkA13 ALA 96 H 0.30 0.58 -0.18 -0.55 8.40 8.55 2jmkA13 ALA 96 HA 0.52 -0.00 0.32 -0.75 4.34 4.43 2jmkA13 ALA 96 HB3 0.17 0.01 0.04 -0.04 1.41 1.59 2jmkA13 GLU 97 H 0.08 0.49 -0.36 -0.55 8.60 8.26 2jmkA13 GLU 97 HA 0.07 0.04 0.44 -0.75 4.29 4.08 2jmkA13 GLU 97 HB2 0.04 0.19 0.15 -0.04 2.09 2.43 2jmkA13 GLU 97 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 2jmkA13 GLU 97 HG2 0.04 -0.01 0.08 -0.04 2.34 2.41 2jmkA13 GLU 97 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 2jmkA13 LYS 98 H -0.07 0.53 -0.19 -0.55 8.42 8.13 2jmkA13 LYS 98 HA -0.04 -0.00 0.41 -0.75 4.32 3.93 2jmkA13 LYS 98 HB2 -0.72 0.18 0.14 -0.04 1.87 1.43 2jmkA13 LYS 98 HB3 -0.18 -0.06 0.03 -0.04 1.79 1.53 2jmkA13 LYS 98 HG2 -0.13 0.10 0.08 -0.04 1.46 1.47 2jmkA13 LYS 98 HG3 -0.33 -0.08 -0.07 -0.04 1.46 0.95 2jmkA13 LYS 98 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 2jmkA13 LYS 98 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 2jmkA13 LYS 98 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2jmkA13 LYS 98 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2jmkA13 PHE 99 H 0.16 0.39 -0.43 -0.55 8.34 7.91 2jmkA13 PHE 99 HA 0.12 0.00 0.27 -0.75 4.62 4.25 2jmkA13 PHE 99 HB2 0.08 0.28 0.07 -0.04 3.15 3.54 2jmkA13 PHE 99 HB3 0.07 0.01 -0.15 -0.04 3.06 2.95 2jmkA13 PHE 99 HD2 0.05 0.12 -0.11 -0.04 7.28 7.30 2jmkA13 PHE 99 HE2 -0.22 -0.03 -0.12 -0.04 7.38 6.97 2jmkA13 PHE 99 HZ 0.09 -0.05 -0.22 -0.04 7.32 7.09 2jmkA13 LYS 100 H 0.09 0.38 -0.74 -0.55 8.42 7.59 2jmkA13 LYS 100 HA -0.05 0.23 -0.10 -0.75 4.32 3.64 2jmkA13 LYS 100 HB2 -0.00 0.13 0.06 -0.04 1.87 2.02 2jmkA13 LYS 100 HB3 -0.02 -0.12 -0.02 -0.04 1.79 1.58 2jmkA13 LYS 100 HG2 0.07 0.03 0.07 -0.04 1.46 1.59 2jmkA13 LYS 100 HG3 0.07 0.09 0.14 -0.04 1.46 1.71 2jmkA13 LYS 100 HD2 0.05 0.01 0.11 -0.04 1.69 1.82 2jmkA13 LYS 100 HD3 0.08 -0.09 0.05 -0.04 1.68 1.68 2jmkA13 LYS 100 HE2 0.09 -0.01 0.10 -0.04 2.99 3.14 2jmkA13 LYS 100 HE3 0.07 0.02 0.08 -0.04 2.99 3.12 2jmkA13 ASN 101 H -0.05 0.54 -0.48 -0.55 8.53 7.99 2jmkA13 ASN 101 HA -0.15 -0.02 0.33 -0.75 4.76 4.16 2jmkA13 ASN 101 HB2 -0.05 0.13 0.08 -0.04 2.88 3.00 2jmkA13 ASN 101 HB3 -0.07 -0.05 -0.01 -0.04 2.79 2.62 2jmkA13 ASN 101 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 2jmkA13 ASN 101 HD22 0.00 -0.09 0.04 -0.04 7.74 7.65 2jmkA13 LYS 102 H -0.07 0.53 -0.36 -0.55 8.42 7.96 2jmkA13 LYS 102 HA -0.11 0.14 0.85 -0.75 4.32 4.45 2jmkA13 LYS 102 HB2 -0.02 -0.04 0.17 -0.04 1.87 1.94 2jmkA13 LYS 102 HB3 -0.06 -0.03 -0.10 -0.04 1.79 1.56 2jmkA13 LYS 102 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.44 2jmkA13 LYS 102 HG3 0.10 -0.04 -0.10 -0.04 1.46 1.38 2jmkA13 LYS 102 HD2 -0.09 0.00 -0.07 -0.04 1.69 1.49 2jmkA13 LYS 102 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.41 2jmkA13 LYS 102 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 2jmkA13 LYS 102 HE3 -0.03 0.18 0.03 -0.04 2.99 3.13 2jmkA13 GLY 103 H -0.25 0.38 -0.39 -0.55 8.43 7.63 2jmkA13 GLY 103 HA2 0.01 -0.00 0.40 -0.51 4.01 3.91 2jmkA13 GLY 103 HA3 0.06 0.04 0.22 -0.51 4.01 3.83 2jmkA13 PHE 104 H -0.10 0.15 0.10 -0.55 8.34 7.94 2jmkA13 PHE 104 HA 0.05 0.06 0.43 -0.75 4.62 4.40 2jmkA13 PHE 104 HB2 0.03 -0.01 0.09 -0.04 3.15 3.22 2jmkA13 PHE 104 HB3 0.03 -0.03 0.10 -0.04 3.06 3.12 2jmkA13 PHE 104 HD2 0.03 -0.03 0.06 -0.04 7.28 7.30 2jmkA13 PHE 104 HE2 0.02 -0.03 0.01 -0.04 7.38 7.34 2jmkA13 PHE 104 HZ 0.02 -0.02 0.02 -0.04 7.32 7.30 2jmkA13 LYS 105 H 0.15 0.11 -0.42 -0.55 8.42 7.71 2jmkA13 LYS 105 HA 0.09 0.02 0.50 -0.75 4.32 4.17 2jmkA13 LYS 105 HB2 0.09 0.01 0.19 -0.04 1.87 2.11 2jmkA13 LYS 105 HB3 0.06 0.01 0.46 -0.04 1.79 2.28 2jmkA13 LYS 105 HG2 0.03 -0.07 0.06 -0.04 1.46 1.44 2jmkA13 LYS 105 HG3 0.04 0.02 -0.03 -0.04 1.46 1.44 2jmkA13 LYS 105 HD2 0.05 0.00 -0.00 -0.04 1.69 1.70 2jmkA13 LYS 105 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2jmkA13 LYS 105 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2jmkA13 LYS 105 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 2jmkA13 VAL 106 H 0.07 0.45 0.34 -0.55 8.24 8.56 2jmkA13 VAL 106 HA 0.02 0.29 1.03 -0.75 4.13 4.72 2jmkA13 VAL 106 HB 0.06 -0.06 0.12 -0.04 2.12 2.20 2jmkA13 VAL 106 HG13 0.05 -0.04 -0.24 -0.04 0.97 0.69 2jmkA13 VAL 106 HG23 0.09 0.03 -0.17 -0.04 0.95 0.86 2jmkA13 GLU 107 H -0.03 0.52 0.27 -0.55 8.60 8.82 2jmkA13 GLU 107 HA -0.02 0.13 0.90 -0.75 4.29 4.55 2jmkA13 GLU 107 HB2 -0.04 -0.06 0.20 -0.04 2.09 2.15 2jmkA13 GLU 107 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.88 2jmkA13 GLU 107 HG2 -0.00 0.08 -0.08 -0.04 2.34 2.31 2jmkA13 GLU 107 HG3 0.00 0.02 -0.51 -0.04 2.34 1.82 2jmkA13 THR 108 H -0.03 0.22 0.10 -0.55 8.28 8.02 2jmkA13 THR 108 HA -0.10 0.17 1.09 -0.75 4.39 4.79 2jmkA13 THR 108 HB -0.03 0.07 0.02 -0.04 4.32 4.34 2jmkA13 THR 108 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2jmkA13 ASP 109 H -0.24 0.75 0.41 -0.55 8.40 8.78 2jmkA13 ASP 109 HA -0.15 0.08 0.61 -0.75 4.63 4.42 2jmkA13 ASP 109 HB2 -0.27 0.09 0.21 -0.04 2.71 2.71 2jmkA13 ASP 109 HB3 -0.39 -0.07 0.14 -0.04 2.70 2.34 2jmkA13 MET 110 H -0.16 0.10 0.09 -0.55 8.47 7.95 2jmkA13 MET 110 HA -0.14 0.14 0.26 -0.75 4.52 4.02 2jmkA13 MET 110 HB2 -0.11 -0.00 0.11 -0.04 2.15 2.11 2jmkA13 MET 110 HB3 -0.09 0.01 0.08 -0.04 2.03 2.00 2jmkA13 MET 110 HG2 -0.06 0.03 0.02 -0.04 2.63 2.57 2jmkA13 MET 110 HG3 -0.08 -0.00 0.06 -0.04 2.56 2.50 2jmkA13 MET 110 HE3 -0.05 -0.01 0.04 -0.04 2.10 2.04