============================================================================= 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 -7.795 12.707 -16.041 -99.200 -91.000 HIS 15 0.900 -18.215 24.938 -8.479 -99.200 -91.000 PHE 26 1.000 -2.438 8.939 -15.143 -99.200 -91.000 PHE 30 1.000 -4.709 12.117 -20.590 -99.200 -91.000 TYR 34 0.840 -7.994 12.710 -27.764 -99.200 -91.000 PHE 48 1.000 -14.446 9.113 -17.355 -99.200 -91.000 PHE 52 1.000 -12.263 5.105 -16.074 -99.200 -91.000 PHE 67 1.000 -0.533 14.877 -7.313 -99.200 -91.000 PHE 81 1.000 2.359 9.945 -16.546 -99.200 -91.000 PHE 99 1.000 -7.403 15.886 -23.728 -99.200 -91.000 PHE 104 1.000 -3.211 28.306 -25.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmkA4 MET 1 H -0.00 0.00 0.13 -0.55 8.47 8.05 2jmkA4 MET 1 HA -0.00 -0.09 0.18 -0.75 4.52 3.85 2jmkA4 MET 1 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.09 2jmkA4 MET 1 HB3 -0.00 0.09 0.01 -0.04 2.03 2.07 2jmkA4 MET 1 HG2 -0.00 0.03 0.06 -0.04 2.63 2.68 2jmkA4 MET 1 HG3 -0.00 -0.02 0.08 -0.04 2.56 2.58 2jmkA4 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 2jmkA4 THR 2 H -0.00 0.14 0.04 -0.55 8.28 7.91 2jmkA4 THR 2 HA -0.01 0.11 0.69 -0.75 4.39 4.43 2jmkA4 THR 2 HB -0.01 -0.06 0.05 -0.04 4.32 4.26 2jmkA4 THR 2 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 2jmkA4 LEU 3 H -0.01 0.11 0.18 -0.55 8.37 8.11 2jmkA4 LEU 3 HA -0.04 0.51 0.95 -0.75 4.35 5.02 2jmkA4 LEU 3 HB2 -0.01 -0.14 0.24 -0.04 1.64 1.68 2jmkA4 LEU 3 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.57 2jmkA4 LEU 3 HG -0.01 0.05 -0.07 -0.04 1.64 1.57 2jmkA4 LEU 3 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2jmkA4 LEU 3 HD23 -0.02 0.06 -0.21 -0.04 0.89 0.69 2jmkA4 CYS 4 H -0.06 0.81 0.21 -0.55 8.50 8.91 2jmkA4 CYS 4 HA -0.04 0.00 0.95 -0.75 4.58 4.74 2jmkA4 CYS 4 HB2 -0.05 0.05 -0.12 -0.04 2.97 2.82 2jmkA4 CYS 4 HB3 -0.02 0.04 -0.12 -0.04 2.97 2.83 2jmkA4 ALA 5 H -0.06 0.43 0.07 -0.55 8.40 8.29 2jmkA4 ALA 5 HA -0.34 0.03 1.06 -0.75 4.34 4.34 2jmkA4 ALA 5 HB3 -0.36 -0.02 -0.00 -0.04 1.41 0.99 2jmkA4 MET 6 H -0.30 0.63 0.41 -0.55 8.47 8.67 2jmkA4 MET 6 HA 0.05 0.15 0.94 -0.75 4.52 4.91 2jmkA4 MET 6 HB2 0.09 0.00 0.21 -0.04 2.15 2.42 2jmkA4 MET 6 HB3 0.18 0.00 -0.03 -0.04 2.03 2.13 2jmkA4 MET 6 HG2 0.01 -0.01 -0.26 -0.04 2.63 2.33 2jmkA4 MET 6 HG3 0.21 0.01 -0.06 -0.04 2.56 2.67 2jmkA4 MET 6 HE3 0.05 0.00 -0.14 -0.04 2.10 1.97 2jmkA4 TYR 7 H 0.19 0.53 0.19 -0.55 8.29 8.64 2jmkA4 TYR 7 HA 0.12 0.20 1.09 -0.75 4.56 5.22 2jmkA4 TYR 7 HB2 0.13 -0.03 0.00 -0.04 3.06 3.12 2jmkA4 TYR 7 HB3 0.08 -0.02 0.24 -0.04 2.98 3.23 2jmkA4 TYR 7 HD2 0.16 -0.01 -0.30 -0.04 7.15 6.96 2jmkA4 TYR 7 HE2 0.06 -0.03 -0.15 -0.04 6.85 6.69 2jmkA4 ASN 8 H 0.11 0.66 0.27 -0.55 8.53 9.03 2jmkA4 ASN 8 HA 0.14 0.22 0.89 -0.75 4.76 5.26 2jmkA4 ASN 8 HB2 0.08 -0.04 -0.01 -0.04 2.88 2.88 2jmkA4 ASN 8 HB3 0.06 -0.00 0.26 -0.04 2.79 3.08 2jmkA4 ASN 8 HD21 0.05 -0.01 -0.13 -0.04 7.03 6.90 2jmkA4 ASN 8 HD22 0.03 -0.02 -0.13 -0.04 7.74 7.58 2jmkA4 ILE 9 H 0.15 0.67 0.37 -0.55 8.25 8.89 2jmkA4 ILE 9 HA 0.12 0.30 1.09 -0.75 4.18 4.94 2jmkA4 ILE 9 HB 0.08 -0.01 -0.05 -0.04 1.89 1.87 2jmkA4 ILE 9 HG12 0.02 -0.06 -0.32 -0.04 1.49 1.10 2jmkA4 ILE 9 HG13 0.03 0.03 -0.03 -0.04 1.21 1.20 2jmkA4 ILE 9 HG23 0.07 0.04 0.11 -0.04 0.93 1.10 2jmkA4 ILE 9 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.66 2jmkA4 SER 10 H 0.05 0.58 0.34 -0.55 8.46 8.88 2jmkA4 SER 10 HA 0.05 0.22 0.96 -0.75 4.49 4.96 2jmkA4 SER 10 HB2 0.04 0.21 -0.09 -0.04 3.95 4.07 2jmkA4 SER 10 HB3 0.04 -0.05 -0.09 -0.04 3.93 3.79 2jmkA4 MET 11 H 0.04 0.25 0.08 -0.55 8.47 8.28 2jmkA4 MET 11 HA 0.02 0.07 0.66 -0.75 4.52 4.51 2jmkA4 MET 11 HB2 0.01 -0.01 0.03 -0.04 2.15 2.14 2jmkA4 MET 11 HB3 0.02 0.06 -0.10 -0.04 2.03 1.96 2jmkA4 MET 11 HG2 0.01 -0.02 0.07 -0.04 2.63 2.64 2jmkA4 MET 11 HG3 -0.00 -0.03 -0.05 -0.04 2.56 2.44 2jmkA4 MET 11 HE3 0.00 -0.02 0.04 -0.04 2.10 2.08 2jmkA4 ALA 12 H 0.02 0.17 0.12 -0.55 8.40 8.16 2jmkA4 ALA 12 HA 0.03 -0.12 0.39 -0.75 4.34 3.89 2jmkA4 ALA 12 HB3 0.02 0.05 0.03 -0.04 1.41 1.48 2jmkA4 GLY 13 H 0.03 0.05 0.30 -0.55 8.43 8.26 2jmkA4 GLY 13 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 2jmkA4 GLY 13 HA3 0.02 0.15 0.74 -0.51 4.01 4.41 2jmkA4 SER 14 H 0.05 0.21 0.21 -0.55 8.46 8.39 2jmkA4 SER 14 HA 0.05 0.07 0.64 -0.75 4.49 4.50 2jmkA4 SER 14 HB2 0.03 0.05 -0.38 -0.04 3.95 3.61 2jmkA4 SER 14 HB3 0.05 -0.08 -0.01 -0.04 3.93 3.84 2jmkA4 HIS 15 H 0.13 0.09 0.13 -0.55 8.41 8.22 2jmkA4 HIS 15 HA 0.02 0.06 0.43 -0.75 4.63 4.38 2jmkA4 HIS 15 HB2 0.02 -0.05 0.12 -0.04 3.26 3.32 2jmkA4 HIS 15 HB3 0.02 0.14 0.06 -0.04 3.20 3.37 2jmkA4 HIS 15 HD2 0.01 -0.05 -0.08 -0.04 6.97 6.81 2jmkA4 HIS 15 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 2jmkA4 PRO 16 HA 0.05 0.05 0.41 -0.51 4.44 4.45 2jmkA4 PRO 16 HB2 0.02 0.01 -0.12 -0.04 2.28 2.15 2jmkA4 PRO 16 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 2jmkA4 PRO 16 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 2jmkA4 PRO 16 HG3 -0.06 0.04 0.06 -0.04 2.03 2.02 2jmkA4 PRO 16 HD2 -0.15 0.07 0.23 -0.04 3.68 3.79 2jmkA4 PRO 16 HD3 -0.10 0.13 0.20 -0.04 3.65 3.83 2jmkA4 THR 17 H 0.07 0.54 0.21 -0.55 8.28 8.55 2jmkA4 THR 17 HA 0.07 0.13 0.96 -0.75 4.39 4.79 2jmkA4 THR 17 HB 0.07 0.12 0.30 -0.04 4.32 4.78 2jmkA4 THR 17 HG23 0.07 -0.02 -0.12 -0.04 1.22 1.11 2jmkA4 THR 18 H 0.06 0.21 0.10 -0.55 8.28 8.09 2jmkA4 THR 18 HA 0.09 0.10 0.64 -0.75 4.39 4.47 2jmkA4 THR 18 HB 0.05 0.01 0.16 -0.04 4.32 4.50 2jmkA4 THR 18 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.10 2jmkA4 ILE 19 H 0.13 0.81 0.37 -0.55 8.25 9.00 2jmkA4 ILE 19 HA 0.05 0.15 0.94 -0.75 4.18 4.57 2jmkA4 ILE 19 HB 0.07 -0.02 0.24 -0.04 1.89 2.15 2jmkA4 ILE 19 HG12 0.05 0.00 -0.18 -0.04 1.49 1.32 2jmkA4 ILE 19 HG13 0.08 0.18 -0.05 -0.04 1.21 1.38 2jmkA4 ILE 19 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.73 2jmkA4 ILE 19 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.84 2jmkA4 CYS 20 H 0.05 0.22 0.10 -0.55 8.50 8.32 2jmkA4 CYS 20 HA 0.07 0.20 0.82 -0.75 4.58 4.91 2jmkA4 CYS 20 HB2 0.04 -0.00 0.02 -0.04 2.97 2.98 2jmkA4 CYS 20 HB3 0.03 -0.02 0.13 -0.04 2.97 3.07 2jmkA4 VAL 21 H 0.08 0.61 0.29 -0.55 8.24 8.68 2jmkA4 VAL 21 HA 0.09 0.20 0.90 -0.75 4.13 4.56 2jmkA4 VAL 21 HB 0.22 -0.05 -0.06 -0.04 2.12 2.19 2jmkA4 VAL 21 HG13 0.25 0.07 -0.18 -0.04 0.97 1.08 2jmkA4 VAL 21 HG23 0.10 0.07 -0.40 -0.04 0.95 0.69 2jmkA4 VAL 22 H 0.06 0.24 0.15 -0.55 8.24 8.15 2jmkA4 VAL 22 HA 0.01 0.10 0.63 -0.75 4.13 4.12 2jmkA4 VAL 22 HB 0.02 -0.01 0.23 -0.04 2.12 2.32 2jmkA4 VAL 22 HG13 0.01 0.04 0.11 -0.04 0.97 1.09 2jmkA4 VAL 22 HG23 0.05 -0.04 0.06 -0.04 0.95 0.97 2jmkA4 MET 23 H -0.00 0.70 0.30 -0.55 8.47 8.92 2jmkA4 MET 23 HA 0.05 0.07 0.40 -0.75 4.52 4.29 2jmkA4 MET 23 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 2jmkA4 MET 23 HB3 0.00 0.04 0.13 -0.04 2.03 2.16 2jmkA4 MET 23 HG2 0.01 0.05 -0.00 -0.04 2.63 2.66 2jmkA4 MET 23 HG3 0.04 0.00 -0.18 -0.04 2.56 2.39 2jmkA4 MET 23 HE3 0.11 0.02 -0.00 -0.04 2.10 2.19 2jmkA4 ASP 24 H 0.04 0.10 -0.35 -0.55 8.40 7.64 2jmkA4 ASP 24 HA 0.05 0.11 0.48 -0.75 4.63 4.51 2jmkA4 ASP 24 HB2 0.03 0.04 -0.02 -0.04 2.71 2.72 2jmkA4 ASP 24 HB3 0.03 0.06 0.09 -0.04 2.70 2.84 2jmkA4 ARG 25 H 0.10 0.39 -0.36 -0.55 8.46 8.04 2jmkA4 ARG 25 HA 0.12 0.17 0.84 -0.75 4.34 4.71 2jmkA4 ARG 25 HB2 0.12 -0.03 0.04 -0.04 1.90 1.99 2jmkA4 ARG 25 HB3 0.25 0.01 0.12 -0.04 1.80 2.14 2jmkA4 ARG 25 HG2 -0.02 0.09 0.01 -0.04 1.67 1.72 2jmkA4 ARG 25 HG3 0.05 0.03 -0.01 -0.04 1.67 1.70 2jmkA4 ARG 25 HD2 0.04 -0.20 -0.39 -0.04 3.22 2.63 2jmkA4 ARG 25 HD3 0.02 0.02 -0.03 -0.04 3.22 3.18 2jmkA4 PHE 26 H 0.20 0.20 -0.35 -0.55 8.34 7.84 2jmkA4 PHE 26 HA 0.08 0.12 0.36 -0.75 4.62 4.42 2jmkA4 PHE 26 HB2 -0.03 0.07 -0.03 -0.04 3.15 3.12 2jmkA4 PHE 26 HB3 -0.08 0.09 0.16 -0.04 3.06 3.19 2jmkA4 PHE 26 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.04 2jmkA4 PHE 26 HE2 -1.02 0.03 -0.14 -0.04 7.38 6.21 2jmkA4 PHE 26 HZ -0.27 0.00 -0.17 -0.04 7.32 6.84 2jmkA4 LEU 27 H -0.04 0.24 -0.08 -0.55 8.37 7.94 2jmkA4 LEU 27 HA -0.54 0.08 0.33 -0.75 4.35 3.46 2jmkA4 LEU 27 HB2 -0.18 0.03 0.07 -0.04 1.64 1.51 2jmkA4 LEU 27 HB3 -0.06 0.01 0.04 -0.04 1.64 1.59 2jmkA4 LEU 27 HG -0.05 0.03 -0.23 -0.04 1.64 1.35 2jmkA4 LEU 27 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.66 2jmkA4 LEU 27 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 2jmkA4 GLU 28 H 0.03 0.10 -0.38 -0.55 8.60 7.82 2jmkA4 GLU 28 HA 0.08 0.05 0.33 -0.75 4.29 4.00 2jmkA4 GLU 28 HB2 0.10 0.02 0.06 -0.04 2.09 2.23 2jmkA4 GLU 28 HB3 0.21 0.07 0.04 -0.04 1.99 2.27 2jmkA4 GLU 28 HG2 0.13 0.03 -0.02 -0.04 2.34 2.43 2jmkA4 GLU 28 HG3 0.35 0.03 -0.23 -0.04 2.34 2.45 2jmkA4 SER 29 H 0.15 0.48 -0.30 -0.55 8.46 8.25 2jmkA4 SER 29 HA -0.61 0.01 0.34 -0.75 4.49 3.47 2jmkA4 SER 29 HB2 -0.11 0.10 0.12 -0.04 3.95 4.01 2jmkA4 SER 29 HB3 0.04 0.09 0.14 -0.04 3.93 4.16 2jmkA4 PHE 30 H 0.07 0.57 -0.19 -0.55 8.34 8.23 2jmkA4 PHE 30 HA 0.16 0.01 0.35 -0.75 4.62 4.38 2jmkA4 PHE 30 HB2 -0.23 0.04 0.05 -0.04 3.15 2.97 2jmkA4 PHE 30 HB3 -0.19 0.07 0.05 -0.04 3.06 2.96 2jmkA4 PHE 30 HD2 0.01 0.00 -0.23 -0.04 7.28 7.02 2jmkA4 PHE 30 HE2 -0.00 -0.00 -0.29 -0.04 7.38 7.04 2jmkA4 PHE 30 HZ -0.17 0.05 -0.05 -0.04 7.32 7.10 2jmkA4 SER 31 H 0.14 0.54 -0.22 -0.55 8.46 8.38 2jmkA4 SER 31 HA 0.22 0.01 0.35 -0.75 4.49 4.33 2jmkA4 SER 31 HB2 0.09 -0.03 0.06 -0.04 3.95 4.03 2jmkA4 SER 31 HB3 0.10 0.15 0.19 -0.04 3.93 4.32 2jmkA4 GLU 32 H 0.08 0.61 -0.10 -0.55 8.60 8.65 2jmkA4 GLU 32 HA 0.03 0.04 0.44 -0.75 4.29 4.04 2jmkA4 GLU 32 HB2 0.19 -0.01 0.07 -0.04 2.09 2.30 2jmkA4 GLU 32 HB3 0.17 0.12 0.09 -0.04 1.99 2.34 2jmkA4 GLU 32 HG2 0.38 0.01 -0.03 -0.04 2.34 2.66 2jmkA4 GLU 32 HG3 -0.03 -0.05 -0.18 -0.04 2.34 2.04 2jmkA4 LEU 33 H -0.10 0.49 -0.35 -0.55 8.37 7.87 2jmkA4 LEU 33 HA -0.50 -0.04 0.41 -0.75 4.35 3.46 2jmkA4 LEU 33 HB2 -0.34 0.21 0.10 -0.04 1.64 1.56 2jmkA4 LEU 33 HB3 -0.28 0.11 0.07 -0.04 1.64 1.50 2jmkA4 LEU 33 HG -0.58 -0.01 -0.09 -0.04 1.64 0.92 2jmkA4 LEU 33 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.63 2jmkA4 LEU 33 HD23 -0.58 -0.01 -0.05 -0.04 0.89 0.21 2jmkA4 TYR 34 H 0.05 0.61 -0.16 -0.55 8.29 8.25 2jmkA4 TYR 34 HA -0.27 0.01 0.29 -0.75 4.56 3.84 2jmkA4 TYR 34 HB2 0.11 -0.00 0.03 -0.04 3.06 3.15 2jmkA4 TYR 34 HB3 -0.02 0.15 0.07 -0.04 2.98 3.14 2jmkA4 TYR 34 HD2 -0.84 -0.01 -0.05 -0.04 7.15 6.21 2jmkA4 TYR 34 HE2 -0.25 -0.01 -0.14 -0.04 6.85 6.42 2jmkA4 ASP 35 H -0.12 0.19 -0.84 -0.55 8.40 7.09 2jmkA4 ASP 35 HA -0.37 0.14 0.59 -0.75 4.63 4.23 2jmkA4 ASP 35 HB2 -0.08 0.10 0.15 -0.04 2.71 2.84 2jmkA4 ASP 35 HB3 -0.12 -0.03 -0.04 -0.04 2.70 2.47 2jmkA4 ILE 36 H -0.22 0.61 0.13 -0.55 8.25 8.22 2jmkA4 ILE 36 HA -0.16 0.03 0.37 -0.75 4.18 3.67 2jmkA4 ILE 36 HB -0.27 0.02 0.09 -0.04 1.89 1.69 2jmkA4 ILE 36 HG12 -0.20 -0.02 -0.23 -0.04 1.49 1.00 2jmkA4 ILE 36 HG13 -0.15 -0.05 0.03 -0.04 1.21 1.01 2jmkA4 ILE 36 HG23 -0.59 0.03 0.07 -0.04 0.93 0.40 2jmkA4 ILE 36 HD13 -0.29 -0.01 -0.12 -0.04 0.88 0.42 2jmkA4 ILE 37 H -0.22 0.73 -0.18 -0.55 8.25 8.03 2jmkA4 ILE 37 HA -0.10 -0.06 0.34 -0.75 4.18 3.61 2jmkA4 ILE 37 HB -0.02 0.05 0.02 -0.04 1.89 1.91 2jmkA4 ILE 37 HG12 0.26 0.04 -0.09 -0.04 1.49 1.65 2jmkA4 ILE 37 HG13 0.02 -0.04 0.07 -0.04 1.21 1.22 2jmkA4 ILE 37 HG23 -0.21 -0.02 -0.21 -0.04 0.93 0.44 2jmkA4 ILE 37 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.81 2jmkA4 ASP 38 H -0.25 0.33 -0.76 -0.55 8.40 7.17 2jmkA4 ASP 38 HA -0.14 0.12 0.77 -0.75 4.63 4.63 2jmkA4 ASP 38 HB2 -0.42 0.08 0.04 -0.04 2.71 2.36 2jmkA4 ASP 38 HB3 -0.31 0.06 0.15 -0.04 2.70 2.55 2jmkA4 GLU 39 H -0.12 0.31 -0.45 -0.55 8.60 7.79 2jmkA4 GLU 39 HA -0.09 0.22 0.89 -0.75 4.29 4.56 2jmkA4 GLU 39 HB2 -0.11 0.12 0.16 -0.04 2.09 2.23 2jmkA4 GLU 39 HB3 -0.07 -0.11 0.10 -0.04 1.99 1.87 2jmkA4 GLU 39 HG2 -0.13 0.26 -0.28 -0.04 2.34 2.15 2jmkA4 GLU 39 HG3 -0.09 -0.11 -0.11 -0.04 2.34 1.98 2jmkA4 ASN 40 H -0.07 0.17 -0.05 -0.55 8.53 8.04 2jmkA4 ASN 40 HA -0.04 0.03 0.28 -0.75 4.76 4.28 2jmkA4 ASN 40 HB2 -0.04 0.15 -0.34 -0.04 2.88 2.62 2jmkA4 ASN 40 HB3 -0.03 -0.05 0.23 -0.04 2.79 2.90 2jmkA4 ASN 40 HD21 -0.02 -0.04 0.05 -0.04 7.03 6.98 2jmkA4 ASN 40 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 2jmkA4 ASP 41 H -0.06 0.17 -0.47 -0.55 8.40 7.50 2jmkA4 ASP 41 HA -0.03 0.17 0.90 -0.75 4.63 4.92 2jmkA4 ASP 41 HB2 -0.04 0.21 -0.03 -0.04 2.71 2.81 2jmkA4 ASP 41 HB3 -0.05 -0.03 0.15 -0.04 2.70 2.73 2jmkA4 THR 42 H -0.02 0.38 0.08 -0.55 8.28 8.17 2jmkA4 THR 42 HA -0.01 0.14 0.59 -0.75 4.39 4.35 2jmkA4 THR 42 HB -0.00 0.05 0.00 -0.04 4.32 4.32 2jmkA4 THR 42 HG23 0.00 0.01 0.03 -0.04 1.22 1.23 2jmkA4 ASP 43 H -0.01 0.12 -0.08 -0.55 8.40 7.89 2jmkA4 ASP 43 HA 0.01 0.16 0.50 -0.75 4.63 4.54 2jmkA4 ASP 43 HB2 -0.00 0.04 0.10 -0.04 2.71 2.81 2jmkA4 ASP 43 HB3 -0.00 0.02 0.02 -0.04 2.70 2.69 2jmkA4 VAL 44 H -0.00 0.12 -0.39 -0.55 8.24 7.42 2jmkA4 VAL 44 HA 0.03 0.17 0.63 -0.75 4.13 4.21 2jmkA4 VAL 44 HB 0.01 0.02 0.00 -0.04 2.12 2.10 2jmkA4 VAL 44 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 2jmkA4 VAL 44 HG23 0.05 0.00 0.01 -0.04 0.95 0.97 2jmkA4 MET 45 H 0.01 0.12 -0.45 -0.55 8.47 7.61 2jmkA4 MET 45 HA 0.07 0.06 0.34 -0.75 4.52 4.23 2jmkA4 MET 45 HB2 0.02 0.25 0.17 -0.04 2.15 2.54 2jmkA4 MET 45 HB3 0.05 0.02 -0.05 -0.04 2.03 2.00 2jmkA4 MET 45 HG2 -0.05 0.11 0.05 -0.04 2.63 2.70 2jmkA4 MET 45 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 2jmkA4 MET 45 HE3 0.04 0.00 -0.07 -0.04 2.10 2.03 2jmkA4 MET 46 H 0.05 0.27 -0.26 -0.55 8.47 7.98 2jmkA4 MET 46 HA 0.06 0.06 0.34 -0.75 4.52 4.22 2jmkA4 MET 46 HB2 0.03 0.03 -0.01 -0.04 2.15 2.15 2jmkA4 MET 46 HB3 0.03 0.04 0.08 -0.04 2.03 2.14 2jmkA4 MET 46 HG2 0.03 0.04 -0.06 -0.04 2.63 2.60 2jmkA4 MET 46 HG3 0.03 -0.01 -0.03 -0.04 2.56 2.51 2jmkA4 MET 46 HE3 0.01 -0.02 0.06 -0.04 2.10 2.11 2jmkA4 ASP 47 H 0.06 0.16 -0.36 -0.55 8.40 7.71 2jmkA4 ASP 47 HA 0.04 0.06 0.40 -0.75 4.63 4.38 2jmkA4 ASP 47 HB2 0.04 -0.00 0.08 -0.04 2.71 2.79 2jmkA4 ASP 47 HB3 0.07 0.12 0.12 -0.04 2.70 2.97 2jmkA4 PHE 48 H 0.21 0.52 -0.19 -0.55 8.34 8.32 2jmkA4 PHE 48 HA 0.13 0.03 0.44 -0.75 4.62 4.45 2jmkA4 PHE 48 HB2 0.03 -0.02 0.04 -0.04 3.15 3.17 2jmkA4 PHE 48 HB3 0.00 0.11 0.18 -0.04 3.06 3.32 2jmkA4 PHE 48 HD2 0.04 0.02 -0.09 -0.04 7.28 7.21 2jmkA4 PHE 48 HE2 -0.36 -0.01 -0.08 -0.04 7.38 6.89 2jmkA4 PHE 48 HZ -0.72 0.05 -0.06 -0.04 7.32 6.55 2jmkA4 ILE 49 H 0.16 0.69 -0.05 -0.55 8.25 8.50 2jmkA4 ILE 49 HA -0.12 -0.02 0.47 -0.75 4.18 3.75 2jmkA4 ILE 49 HB 0.06 0.09 0.11 -0.04 1.89 2.11 2jmkA4 ILE 49 HG12 0.11 -0.03 -0.03 -0.04 1.49 1.49 2jmkA4 ILE 49 HG13 0.25 0.01 0.02 -0.04 1.21 1.46 2jmkA4 ILE 49 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.83 2jmkA4 ILE 49 HD13 0.08 -0.02 -0.19 -0.04 0.88 0.71 2jmkA4 SER 50 H 0.02 0.51 -0.11 -0.55 8.46 8.33 2jmkA4 SER 50 HA -0.01 0.11 0.50 -0.75 4.49 4.34 2jmkA4 SER 50 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 2jmkA4 SER 50 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90 2jmkA4 ARG 51 H -0.03 0.24 -0.43 -0.55 8.46 7.70 2jmkA4 ARG 51 HA -0.08 0.03 0.49 -0.75 4.34 4.03 2jmkA4 ARG 51 HB2 -0.03 0.01 0.10 -0.04 1.90 1.94 2jmkA4 ARG 51 HB3 -0.04 0.01 0.21 -0.04 1.80 1.94 2jmkA4 ARG 51 HG2 -0.37 -0.03 -0.22 -0.04 1.67 1.01 2jmkA4 ARG 51 HG3 -0.17 -0.03 -0.00 -0.04 1.67 1.44 2jmkA4 ARG 51 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.08 2jmkA4 ARG 51 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2jmkA4 PHE 52 H -0.07 0.48 -0.05 -0.55 8.34 8.15 2jmkA4 PHE 52 HA -0.15 0.02 0.55 -0.75 4.62 4.29 2jmkA4 PHE 52 HB2 -0.63 0.17 0.19 -0.04 3.15 2.83 2jmkA4 PHE 52 HB3 -0.25 -0.07 -0.07 -0.04 3.06 2.63 2jmkA4 PHE 52 HD2 -0.48 0.07 0.03 -0.04 7.28 6.87 2jmkA4 PHE 52 HE2 0.07 -0.03 -0.03 -0.04 7.38 7.34 2jmkA4 PHE 52 HZ 0.07 -0.02 -0.16 -0.04 7.32 7.17 2jmkA4 ALA 53 H -0.02 0.32 0.08 -0.55 8.40 8.23 2jmkA4 ALA 53 HA 0.03 0.16 0.60 -0.75 4.34 4.38 2jmkA4 ALA 53 HB3 0.01 -0.08 0.15 -0.04 1.41 1.45 2jmkA4 ARG 54 H 0.01 0.17 0.17 -0.55 8.46 8.25 2jmkA4 ARG 54 HA -0.01 0.22 0.87 -0.75 4.34 4.67 2jmkA4 ARG 54 HB2 -0.01 -0.05 0.17 -0.04 1.90 1.96 2jmkA4 ARG 54 HB3 -0.01 -0.09 0.02 -0.04 1.80 1.68 2jmkA4 ARG 54 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 2jmkA4 ARG 54 HG3 -0.03 0.22 -0.68 -0.04 1.67 1.14 2jmkA4 ARG 54 HD2 -0.06 0.05 -0.02 -0.04 3.22 3.16 2jmkA4 ARG 54 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.14 2jmkA4 THR 55 H 0.00 0.26 -0.01 -0.55 8.28 7.99 2jmkA4 THR 55 HA 0.01 0.08 0.62 -0.75 4.39 4.34 2jmkA4 THR 55 HB 0.01 0.03 0.11 -0.04 4.32 4.42 2jmkA4 THR 55 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.15 2jmkA4 ASP 56 H 0.00 0.33 -0.06 -0.55 8.40 8.12 2jmkA4 ASP 56 HA 0.00 0.21 0.84 -0.75 4.63 4.93 2jmkA4 ASP 56 HB2 -0.00 0.00 0.12 -0.04 2.71 2.78 2jmkA4 ASP 56 HB3 -0.00 0.01 -0.00 -0.04 2.70 2.66 2jmkA4 GLU 57 H 0.00 0.17 0.12 -0.55 8.60 8.34 2jmkA4 GLU 57 HA 0.00 0.16 0.75 -0.75 4.29 4.45 2jmkA4 GLU 57 HB2 0.00 0.10 -0.12 -0.04 2.09 2.03 2jmkA4 GLU 57 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 2jmkA4 GLU 57 HG2 0.00 -0.06 -0.37 -0.04 2.34 1.87 2jmkA4 GLU 57 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 2jmkA4 ILE 58 H 0.01 0.24 0.08 -0.55 8.25 8.03 2jmkA4 ILE 58 HA 0.01 0.13 0.99 -0.75 4.18 4.55 2jmkA4 ILE 58 HB 0.01 0.01 0.07 -0.04 1.89 1.94 2jmkA4 ILE 58 HG12 0.01 0.05 -0.11 -0.04 1.49 1.39 2jmkA4 ILE 58 HG13 0.01 -0.10 -0.26 -0.04 1.21 0.81 2jmkA4 ILE 58 HG23 0.01 0.02 -0.06 -0.04 0.93 0.85 2jmkA4 ILE 58 HD13 0.02 0.01 -0.07 -0.04 0.88 0.79 2jmkA4 MET 59 H 0.00 0.13 0.15 -0.55 8.47 8.20 2jmkA4 MET 59 HA 0.00 0.26 0.87 -0.75 4.52 4.90 2jmkA4 MET 59 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 2jmkA4 MET 59 HB3 0.00 -0.13 0.06 -0.04 2.03 1.92 2jmkA4 MET 59 HG2 0.00 0.07 0.04 -0.04 2.63 2.70 2jmkA4 MET 59 HG3 0.00 0.01 -0.15 -0.04 2.56 2.38 2jmkA4 MET 59 HE3 0.00 0.01 -0.04 -0.04 2.10 2.04 2jmkA4 PRO 60 HA 0.01 0.16 0.43 -0.51 4.44 4.53 2jmkA4 PRO 60 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2jmkA4 PRO 60 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2jmkA4 PRO 60 HG2 0.00 -0.03 0.13 -0.04 2.03 2.09 2jmkA4 PRO 60 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2jmkA4 PRO 60 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 2jmkA4 PRO 60 HD3 0.00 0.22 0.22 -0.04 3.65 4.06 2jmkA4 GLU 61 H 0.00 0.10 -0.04 -0.55 8.60 8.12 2jmkA4 GLU 61 HA 0.00 0.09 0.32 -0.75 4.29 3.95 2jmkA4 GLU 61 HB2 0.00 -0.05 0.02 -0.04 2.09 2.02 2jmkA4 GLU 61 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 2jmkA4 GLU 61 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 2jmkA4 GLU 61 HG3 0.00 -0.04 0.08 -0.04 2.34 2.35 2jmkA4 ASP 62 H 0.00 0.01 -0.76 -0.55 8.40 7.10 2jmkA4 ASP 62 HA -0.01 -0.14 0.38 -0.75 4.63 4.11 2jmkA4 ASP 62 HB2 0.00 0.29 0.11 -0.04 2.71 3.08 2jmkA4 ASP 62 HB3 -0.00 -0.03 -0.08 -0.04 2.70 2.55 2jmkA4 LYS 63 H -0.01 0.33 0.42 -0.55 8.42 8.60 2jmkA4 LYS 63 HA -0.00 0.12 0.87 -0.75 4.32 4.55 2jmkA4 LYS 63 HB2 -0.01 0.04 0.17 -0.04 1.87 2.04 2jmkA4 LYS 63 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.82 2jmkA4 LYS 63 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 2jmkA4 LYS 63 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 2jmkA4 LYS 63 HD2 -0.02 0.09 -0.04 -0.04 1.69 1.68 2jmkA4 LYS 63 HD3 -0.01 -0.13 0.12 -0.04 1.68 1.61 2jmkA4 LYS 63 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 2jmkA4 LYS 63 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2jmkA4 THR 64 H -0.02 0.12 0.20 -0.55 8.28 8.03 2jmkA4 THR 64 HA -0.14 0.22 0.60 -0.75 4.39 4.31 2jmkA4 THR 64 HB -0.14 -0.01 -0.01 -0.04 4.32 4.13 2jmkA4 THR 64 HG23 -0.69 0.03 0.08 -0.04 1.22 0.60 2jmkA4 VAL 65 H -0.29 0.48 0.37 -0.55 8.24 8.25 2jmkA4 VAL 65 HA -0.11 0.23 0.95 -0.75 4.13 4.44 2jmkA4 VAL 65 HB -0.11 -0.06 -0.14 -0.04 2.12 1.77 2jmkA4 VAL 65 HG13 -0.29 -0.03 -0.22 -0.04 0.97 0.39 2jmkA4 VAL 65 HG23 -0.06 -0.01 0.05 -0.04 0.95 0.89 2jmkA4 GLY 66 H -0.53 0.09 0.31 -0.55 8.43 7.75 2jmkA4 GLY 66 HA2 -0.29 0.15 0.54 -0.51 4.01 3.90 2jmkA4 GLY 66 HA3 -0.26 -0.00 0.59 -0.51 4.01 3.83 2jmkA4 PHE 67 H 0.03 0.72 0.41 -0.55 8.34 8.96 2jmkA4 PHE 67 HA -0.09 0.20 1.17 -0.75 4.62 5.15 2jmkA4 PHE 67 HB2 -0.04 0.03 0.13 -0.04 3.15 3.23 2jmkA4 PHE 67 HB3 -0.04 0.01 0.07 -0.04 3.06 3.06 2jmkA4 PHE 67 HD2 -0.03 0.05 0.03 -0.04 7.28 7.28 2jmkA4 PHE 67 HE2 -0.03 0.03 -0.05 -0.04 7.38 7.28 2jmkA4 PHE 67 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2jmkA4 VAL 68 H 0.02 0.60 0.36 -0.55 8.24 8.66 2jmkA4 VAL 68 HA 0.02 0.28 1.18 -0.75 4.13 4.85 2jmkA4 VAL 68 HB -0.47 -0.02 0.18 -0.04 2.12 1.77 2jmkA4 VAL 68 HG13 -0.18 0.02 -0.17 -0.04 0.97 0.60 2jmkA4 VAL 68 HG23 0.20 -0.03 -0.20 -0.04 0.95 0.89 2jmkA4 VAL 69 H -0.01 0.81 0.34 -0.55 8.24 8.83 2jmkA4 VAL 69 HA 0.00 0.11 0.91 -0.75 4.13 4.40 2jmkA4 VAL 69 HB -0.02 -0.04 0.16 -0.04 2.12 2.17 2jmkA4 VAL 69 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 2jmkA4 VAL 69 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.88 2jmkA4 VAL 70 H 0.03 0.50 0.32 -0.55 8.24 8.54 2jmkA4 VAL 70 HA -0.05 0.24 0.96 -0.75 4.13 4.52 2jmkA4 VAL 70 HB 0.13 0.02 0.18 -0.04 2.12 2.41 2jmkA4 VAL 70 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.76 2jmkA4 VAL 70 HG23 -0.11 0.05 -0.27 -0.04 0.95 0.58 2jmkA4 ASN 71 H -0.02 0.75 0.26 -0.55 8.53 8.98 2jmkA4 ASN 71 HA 0.02 0.20 1.12 -0.75 4.76 5.34 2jmkA4 ASN 71 HB2 0.01 -0.16 0.05 -0.04 2.88 2.73 2jmkA4 ASN 71 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 2jmkA4 ASN 71 HD21 -0.01 -0.10 -0.19 -0.04 7.03 6.69 2jmkA4 ASN 71 HD22 -0.03 0.02 -0.13 -0.04 7.74 7.56 2jmkA4 ALA 72 H 0.03 0.79 0.32 -0.55 8.40 9.00 2jmkA4 ALA 72 HA 0.05 0.21 0.60 -0.75 4.34 4.44 2jmkA4 ALA 72 HB3 0.04 0.00 0.20 -0.04 1.41 1.62 2jmkA4 ASP 73 H 0.03 0.13 -0.14 -0.55 8.40 7.87 2jmkA4 ASP 73 HA 0.03 0.06 0.41 -0.75 4.63 4.38 2jmkA4 ASP 73 HB2 0.02 0.10 -0.02 -0.04 2.71 2.77 2jmkA4 ASP 73 HB3 0.03 -0.17 0.13 -0.04 2.70 2.65 2jmkA4 LYS 74 H 0.02 -0.00 -0.28 -0.55 8.42 7.60 2jmkA4 LYS 74 HA 0.03 0.20 0.72 -0.75 4.32 4.52 2jmkA4 LYS 74 HB2 0.00 -0.08 0.01 -0.04 1.87 1.76 2jmkA4 LYS 74 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.76 2jmkA4 LYS 74 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 2jmkA4 LYS 74 HG3 0.02 0.07 -0.01 -0.04 1.46 1.50 2jmkA4 LYS 74 HD2 0.02 -0.08 -0.21 -0.04 1.69 1.38 2jmkA4 LYS 74 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 2jmkA4 LYS 74 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2jmkA4 LYS 74 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2jmkA4 LYS 75 H 0.02 -0.07 -0.43 -0.55 8.42 7.39 2jmkA4 LYS 75 HA 0.03 0.05 0.46 -0.75 4.32 4.11 2jmkA4 LYS 75 HB2 0.06 0.08 0.26 -0.04 1.87 2.23 2jmkA4 LYS 75 HB3 0.07 0.09 0.31 -0.04 1.79 2.21 2jmkA4 LYS 75 HG2 0.06 0.09 0.08 -0.04 1.46 1.65 2jmkA4 LYS 75 HG3 0.06 -0.05 -0.52 -0.04 1.46 0.91 2jmkA4 LYS 75 HD2 0.14 -0.06 -0.05 -0.04 1.69 1.68 2jmkA4 LYS 75 HD3 0.11 0.02 -0.03 -0.04 1.68 1.74 2jmkA4 LYS 75 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 2jmkA4 LYS 75 HE3 0.06 0.05 -0.02 -0.04 2.99 3.05 2jmkA4 LEU 76 H -0.02 0.39 0.16 -0.55 8.37 8.35 2jmkA4 LEU 76 HA -0.14 0.33 0.99 -0.75 4.35 4.79 2jmkA4 LEU 76 HB2 -0.05 -0.13 -0.03 -0.04 1.64 1.39 2jmkA4 LEU 76 HB3 -0.09 0.03 -0.02 -0.04 1.64 1.52 2jmkA4 LEU 76 HG -0.04 -0.17 -0.53 -0.04 1.64 0.86 2jmkA4 LEU 76 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2jmkA4 LEU 76 HD23 -0.15 0.11 -0.17 -0.04 0.89 0.65 2jmkA4 MET 77 H -0.09 0.81 0.32 -0.55 8.47 8.97 2jmkA4 MET 77 HA -0.08 0.27 1.02 -0.75 4.52 4.98 2jmkA4 MET 77 HB2 -0.17 -0.03 -0.06 -0.04 2.15 1.84 2jmkA4 MET 77 HB3 -0.07 0.10 0.14 -0.04 2.03 2.17 2jmkA4 MET 77 HG2 -0.05 -0.09 -0.19 -0.04 2.63 2.27 2jmkA4 MET 77 HG3 -0.13 0.06 0.05 -0.04 2.56 2.49 2jmkA4 MET 77 HE3 -1.00 -0.02 -0.08 -0.04 2.10 0.95 2jmkA4 SER 78 H -0.04 0.64 0.28 -0.55 8.46 8.79 2jmkA4 SER 78 HA -0.02 0.24 1.00 -0.75 4.49 4.95 2jmkA4 SER 78 HB2 -0.02 -0.10 0.14 -0.04 3.95 3.93 2jmkA4 SER 78 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 2jmkA4 VAL 79 H 0.01 0.83 0.37 -0.55 8.24 8.90 2jmkA4 VAL 79 HA 0.08 0.12 1.10 -0.75 4.13 4.67 2jmkA4 VAL 79 HB 0.22 -0.05 0.02 -0.04 2.12 2.27 2jmkA4 VAL 79 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 2jmkA4 VAL 79 HG23 0.02 0.05 0.14 -0.04 0.95 1.12 2jmkA4 SER 80 H 0.14 0.57 0.27 -0.55 8.46 8.89 2jmkA4 SER 80 HA -0.11 0.10 0.86 -0.75 4.49 4.59 2jmkA4 SER 80 HB2 0.00 0.03 -0.22 -0.04 3.95 3.72 2jmkA4 SER 80 HB3 0.08 -0.02 0.18 -0.04 3.93 4.13 2jmkA4 PHE 81 H -0.55 0.34 0.20 -0.55 8.34 7.77 2jmkA4 PHE 81 HA -0.15 0.10 1.12 -0.75 4.62 4.93 2jmkA4 PHE 81 HB2 -0.18 -0.00 0.12 -0.04 3.15 3.06 2jmkA4 PHE 81 HB3 -0.35 -0.07 -0.10 -0.04 3.06 2.50 2jmkA4 PHE 81 HD2 0.07 0.02 -0.13 -0.04 7.28 7.20 2jmkA4 PHE 81 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.23 2jmkA4 PHE 81 HZ -0.03 -0.04 -0.06 -0.04 7.32 7.15 2jmkA4 SER 82 H 0.09 0.49 0.33 -0.55 8.46 8.81 2jmkA4 SER 82 HA -0.02 0.02 0.39 -0.75 4.49 4.13 2jmkA4 SER 82 HB2 0.01 0.07 0.17 -0.04 3.95 4.14 2jmkA4 SER 82 HB3 0.07 -0.05 0.16 -0.04 3.93 4.07 2jmkA4 ASP 83 H -0.03 0.12 0.15 -0.55 8.40 8.10 2jmkA4 ASP 83 HA -0.09 0.06 0.56 -0.75 4.63 4.40 2jmkA4 ASP 83 HB2 -0.03 -0.01 0.24 -0.04 2.71 2.87 2jmkA4 ASP 83 HB3 -0.03 0.03 0.13 -0.04 2.70 2.79 2jmkA4 ILE 84 H 0.10 0.32 0.26 -0.55 8.25 8.38 2jmkA4 ILE 84 HA 0.06 0.12 0.53 -0.75 4.18 4.13 2jmkA4 ILE 84 HB 0.09 -0.18 0.18 -0.04 1.89 1.93 2jmkA4 ILE 84 HG12 0.35 0.08 0.05 -0.04 1.49 1.93 2jmkA4 ILE 84 HG13 0.14 0.15 -0.20 -0.04 1.21 1.26 2jmkA4 ILE 84 HG23 0.18 0.02 -0.07 -0.04 0.93 1.02 2jmkA4 ILE 84 HD13 0.17 -0.02 -0.07 -0.04 0.88 0.92 2jmkA4 ASP 85 H 0.05 0.09 0.14 -0.55 8.40 8.13 2jmkA4 ASP 85 HA 0.02 0.13 0.39 -0.75 4.63 4.42 2jmkA4 ASP 85 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 2jmkA4 ASP 85 HB3 0.02 -0.09 0.13 -0.04 2.70 2.71 2jmkA4 GLU 86 H 0.02 0.18 0.21 -0.55 8.60 8.46 2jmkA4 GLU 86 HA 0.02 0.17 0.52 -0.75 4.29 4.24 2jmkA4 GLU 86 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 2jmkA4 GLU 86 HB3 0.00 0.09 0.14 -0.04 1.99 2.18 2jmkA4 GLU 86 HG2 0.01 0.10 0.07 -0.04 2.34 2.48 2jmkA4 GLU 86 HG3 0.01 -0.22 0.21 -0.04 2.34 2.30 2jmkA4 ASN 87 H 0.02 0.10 -0.01 -0.55 8.53 8.09 2jmkA4 ASN 87 HA 0.01 0.12 0.35 -0.75 4.76 4.49 2jmkA4 ASN 87 HB2 0.02 -0.07 0.07 -0.04 2.88 2.86 2jmkA4 ASN 87 HB3 0.01 0.08 -0.02 -0.04 2.79 2.82 2jmkA4 ASN 87 HD21 0.01 -0.06 0.07 -0.04 7.03 7.01 2jmkA4 ASN 87 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 2jmkA4 MET 88 H 0.03 0.05 -0.49 -0.55 8.47 7.51 2jmkA4 MET 88 HA 0.01 0.12 0.50 -0.75 4.52 4.40 2jmkA4 MET 88 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 2jmkA4 MET 88 HB3 0.07 0.11 -0.07 -0.04 2.03 2.10 2jmkA4 MET 88 HG2 -0.00 0.01 -0.03 -0.04 2.63 2.56 2jmkA4 MET 88 HG3 -0.00 0.00 0.06 -0.04 2.56 2.58 2jmkA4 MET 88 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jmkA4 LYS 89 H 0.05 0.29 -0.26 -0.55 8.42 7.95 2jmkA4 LYS 89 HA 0.14 0.01 0.35 -0.75 4.32 4.07 2jmkA4 LYS 89 HB2 0.03 0.07 0.27 -0.04 1.87 2.19 2jmkA4 LYS 89 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 2jmkA4 LYS 89 HG2 0.04 -0.04 0.02 -0.04 1.46 1.43 2jmkA4 LYS 89 HG3 0.07 0.22 -0.05 -0.04 1.46 1.65 2jmkA4 LYS 89 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 2jmkA4 LYS 89 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.54 2jmkA4 LYS 89 HE2 -0.12 -0.10 0.06 -0.04 2.99 2.80 2jmkA4 LYS 89 HE3 -0.01 0.24 -0.03 -0.04 2.99 3.14 2jmkA4 LYS 90 H 0.02 0.57 -0.17 -0.55 8.42 8.28 2jmkA4 LYS 90 HA 0.00 0.04 0.33 -0.75 4.32 3.94 2jmkA4 LYS 90 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 2jmkA4 LYS 90 HB3 0.01 0.08 0.02 -0.04 1.79 1.86 2jmkA4 LYS 90 HG2 0.00 0.00 -0.02 -0.04 1.46 1.41 2jmkA4 LYS 90 HG3 0.00 -0.01 -0.05 -0.04 1.46 1.37 2jmkA4 LYS 90 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2jmkA4 LYS 90 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2jmkA4 LYS 90 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2jmkA4 LYS 90 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2jmkA4 VAL 91 H 0.01 0.24 -0.41 -0.55 8.24 7.53 2jmkA4 VAL 91 HA -0.01 0.06 0.43 -0.75 4.13 3.86 2jmkA4 VAL 91 HB -0.02 0.10 0.18 -0.04 2.12 2.35 2jmkA4 VAL 91 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2jmkA4 VAL 91 HG23 0.00 0.02 0.07 -0.04 0.95 1.00 2jmkA4 ILE 92 H -0.02 0.59 0.02 -0.55 8.25 8.28 2jmkA4 ILE 92 HA -0.21 0.01 0.36 -0.75 4.18 3.58 2jmkA4 ILE 92 HB 0.11 0.09 0.09 -0.04 1.89 2.13 2jmkA4 ILE 92 HG12 -0.45 -0.06 -0.01 -0.04 1.49 0.94 2jmkA4 ILE 92 HG13 -0.15 -0.03 0.06 -0.04 1.21 1.05 2jmkA4 ILE 92 HG23 -0.34 -0.01 -0.09 -0.04 0.93 0.44 2jmkA4 ILE 92 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.69 2jmkA4 LYS 93 H -0.00 0.70 -0.25 -0.55 8.42 8.31 2jmkA4 LYS 93 HA -0.02 0.01 0.36 -0.75 4.32 3.92 2jmkA4 LYS 93 HB2 -0.00 -0.04 0.00 -0.04 1.87 1.79 2jmkA4 LYS 93 HB3 -0.00 0.08 0.08 -0.04 1.79 1.91 2jmkA4 LYS 93 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.31 2jmkA4 LYS 93 HG3 -0.00 0.03 -0.30 -0.04 1.46 1.14 2jmkA4 LYS 93 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2jmkA4 LYS 93 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2jmkA4 LYS 93 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 2jmkA4 LYS 93 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2jmkA4 ALA 94 H -0.02 0.50 -0.23 -0.55 8.40 8.10 2jmkA4 ALA 94 HA -0.01 0.02 0.42 -0.75 4.34 4.02 2jmkA4 ALA 94 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 2jmkA4 THR 95 H -0.03 0.61 -0.05 -0.55 8.28 8.26 2jmkA4 THR 95 HA -0.22 0.05 0.40 -0.75 4.39 3.86 2jmkA4 THR 95 HB 0.12 0.03 0.06 -0.04 4.32 4.49 2jmkA4 THR 95 HG23 0.29 -0.01 -0.13 -0.04 1.22 1.33 2jmkA4 ALA 96 H 0.02 0.57 -0.17 -0.55 8.40 8.27 2jmkA4 ALA 96 HA 0.61 0.02 0.37 -0.75 4.34 4.59 2jmkA4 ALA 96 HB3 -0.07 0.01 0.04 -0.04 1.41 1.34 2jmkA4 GLU 97 H 0.05 0.41 -0.44 -0.55 8.60 8.07 2jmkA4 GLU 97 HA 0.08 0.06 0.47 -0.75 4.29 4.14 2jmkA4 GLU 97 HB2 0.02 -0.02 0.08 -0.04 2.09 2.14 2jmkA4 GLU 97 HB3 0.01 0.09 0.19 -0.04 1.99 2.24 2jmkA4 GLU 97 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.15 2jmkA4 GLU 97 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 2jmkA4 LYS 98 H -0.03 0.49 -0.19 -0.55 8.42 8.14 2jmkA4 LYS 98 HA -0.00 0.00 0.38 -0.75 4.32 3.94 2jmkA4 LYS 98 HB2 -0.34 0.16 0.21 -0.04 1.87 1.86 2jmkA4 LYS 98 HB3 -0.72 0.02 -0.03 -0.04 1.79 1.01 2jmkA4 LYS 98 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.35 2jmkA4 LYS 98 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 2jmkA4 LYS 98 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2jmkA4 LYS 98 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 2jmkA4 LYS 98 HE2 -0.07 0.04 -0.08 -0.04 2.99 2.83 2jmkA4 LYS 98 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2jmkA4 PHE 99 H 0.26 0.29 -0.65 -0.55 8.34 7.69 2jmkA4 PHE 99 HA 0.18 0.01 0.26 -0.75 4.62 4.31 2jmkA4 PHE 99 HB2 0.07 0.36 0.02 -0.04 3.15 3.56 2jmkA4 PHE 99 HB3 0.07 -0.02 -0.13 -0.04 3.06 2.94 2jmkA4 PHE 99 HD2 0.07 0.11 -0.00 -0.04 7.28 7.41 2jmkA4 PHE 99 HE2 -0.08 -0.04 -0.12 -0.04 7.38 7.09 2jmkA4 PHE 99 HZ -0.16 -0.07 -0.25 -0.04 7.32 6.80 2jmkA4 LYS 100 H 0.15 0.51 -0.70 -0.55 8.42 7.82 2jmkA4 LYS 100 HA 0.13 0.24 -0.08 -0.75 4.32 3.86 2jmkA4 LYS 100 HB2 0.09 0.22 0.13 -0.04 1.87 2.27 2jmkA4 LYS 100 HB3 0.08 -0.04 -0.05 -0.04 1.79 1.74 2jmkA4 LYS 100 HG2 0.09 -0.06 -0.02 -0.04 1.46 1.43 2jmkA4 LYS 100 HG3 0.14 -0.12 0.00 -0.04 1.46 1.44 2jmkA4 LYS 100 HD2 0.14 -0.02 0.19 -0.04 1.69 1.95 2jmkA4 LYS 100 HD3 0.09 0.11 0.09 -0.04 1.68 1.94 2jmkA4 LYS 100 HE2 0.06 -0.00 0.09 -0.04 2.99 3.11 2jmkA4 LYS 100 HE3 0.06 0.05 0.06 -0.04 2.99 3.12 2jmkA4 ASN 101 H 0.10 0.53 -0.52 -0.55 8.53 8.09 2jmkA4 ASN 101 HA 0.07 -0.02 0.33 -0.75 4.76 4.38 2jmkA4 ASN 101 HB2 0.03 -0.04 -0.01 -0.04 2.88 2.82 2jmkA4 ASN 101 HB3 0.05 -0.04 0.10 -0.04 2.79 2.86 2jmkA4 ASN 101 HD21 0.08 -0.11 0.01 -0.04 7.03 6.98 2jmkA4 ASN 101 HD22 0.18 -0.07 -0.11 -0.04 7.74 7.70 2jmkA4 LYS 102 H 0.11 0.62 -0.29 -0.55 8.42 8.30 2jmkA4 LYS 102 HA 0.08 0.15 0.86 -0.75 4.32 4.66 2jmkA4 LYS 102 HB2 0.08 0.01 0.05 -0.04 1.87 1.97 2jmkA4 LYS 102 HB3 0.06 -0.05 0.19 -0.04 1.79 1.95 2jmkA4 LYS 102 HG2 0.02 -0.09 -0.40 -0.04 1.46 0.95 2jmkA4 LYS 102 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.34 2jmkA4 LYS 102 HD2 0.04 0.11 0.06 -0.04 1.69 1.86 2jmkA4 LYS 102 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 2jmkA4 LYS 102 HE2 0.02 -0.02 0.04 -0.04 2.99 3.00 2jmkA4 LYS 102 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2jmkA4 GLY 103 H 0.14 0.38 -0.36 -0.55 8.43 8.04 2jmkA4 GLY 103 HA2 0.08 0.08 0.48 -0.51 4.01 4.14 2jmkA4 GLY 103 HA3 0.08 0.01 0.22 -0.51 4.01 3.81 2jmkA4 PHE 104 H 0.41 0.17 0.11 -0.55 8.34 8.48 2jmkA4 PHE 104 HA 0.05 0.06 0.42 -0.75 4.62 4.39 2jmkA4 PHE 104 HB2 0.03 -0.03 0.12 -0.04 3.15 3.23 2jmkA4 PHE 104 HB3 0.03 0.04 0.16 -0.04 3.06 3.25 2jmkA4 PHE 104 HD2 0.03 -0.00 -0.01 -0.04 7.28 7.25 2jmkA4 PHE 104 HE2 0.02 0.01 0.01 -0.04 7.38 7.38 2jmkA4 PHE 104 HZ 0.01 -0.02 0.01 -0.04 7.32 7.29 2jmkA4 LYS 105 H -0.89 0.14 -0.40 -0.55 8.42 6.71 2jmkA4 LYS 105 HA -0.32 0.04 0.57 -0.75 4.32 3.85 2jmkA4 LYS 105 HB2 -0.98 -0.00 0.13 -0.04 1.87 0.97 2jmkA4 LYS 105 HB3 -0.37 0.05 0.35 -0.04 1.79 1.79 2jmkA4 LYS 105 HG2 -0.19 0.01 -0.00 -0.04 1.46 1.23 2jmkA4 LYS 105 HG3 -0.20 -0.02 -0.00 -0.04 1.46 1.19 2jmkA4 LYS 105 HD2 -0.14 -0.22 0.03 -0.04 1.69 1.33 2jmkA4 LYS 105 HD3 -0.11 0.10 -0.36 -0.04 1.68 1.27 2jmkA4 LYS 105 HE2 -0.07 0.01 -0.08 -0.04 2.99 2.81 2jmkA4 LYS 105 HE3 -0.07 -0.04 -0.10 -0.04 2.99 2.73 2jmkA4 VAL 106 H -0.06 0.34 0.32 -0.55 8.24 8.29 2jmkA4 VAL 106 HA -0.04 0.27 1.08 -0.75 4.13 4.68 2jmkA4 VAL 106 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 2jmkA4 VAL 106 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.72 2jmkA4 VAL 106 HG23 0.06 0.04 -0.27 -0.04 0.95 0.74 2jmkA4 GLU 107 H -0.02 0.57 0.34 -0.55 8.60 8.95 2jmkA4 GLU 107 HA -0.01 0.16 0.97 -0.75 4.29 4.65 2jmkA4 GLU 107 HB2 -0.03 0.03 -0.10 -0.04 2.09 1.95 2jmkA4 GLU 107 HB3 -0.02 -0.10 0.11 -0.04 1.99 1.93 2jmkA4 GLU 107 HG2 -0.02 0.03 0.11 -0.04 2.34 2.42 2jmkA4 GLU 107 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2jmkA4 THR 108 H -0.02 0.23 0.19 -0.55 8.28 8.13 2jmkA4 THR 108 HA -0.03 0.32 1.05 -0.75 4.39 4.98 2jmkA4 THR 108 HB -0.04 -0.02 -0.04 -0.04 4.32 4.18 2jmkA4 THR 108 HG23 -0.01 0.05 -0.29 -0.04 1.22 0.93 2jmkA4 ASP 109 H -0.11 0.53 0.31 -0.55 8.40 8.58 2jmkA4 ASP 109 HA -0.09 0.15 1.00 -0.75 4.63 4.93 2jmkA4 ASP 109 HB2 -0.10 -0.01 0.30 -0.04 2.71 2.86 2jmkA4 ASP 109 HB3 -0.12 0.02 0.02 -0.04 2.70 2.58 2jmkA4 MET 110 H -0.11 0.22 0.05 -0.55 8.47 8.08 2jmkA4 MET 110 HA -0.29 0.27 0.74 -0.75 4.52 4.49 2jmkA4 MET 110 HB2 -0.09 0.01 0.04 -0.04 2.15 2.07 2jmkA4 MET 110 HB3 -0.12 0.02 -0.12 -0.04 2.03 1.77 2jmkA4 MET 110 HG2 -0.07 0.02 0.05 -0.04 2.63 2.58 2jmkA4 MET 110 HG3 -0.06 0.01 0.05 -0.04 2.56 2.52 2jmkA4 MET 110 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01