============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 0.330 12.945 -10.142 -99.200 -91.000 PHE 30 1.000 -0.938 -6.408 0.052 -99.200 -91.000 HIS 33 0.900 -10.139 5.424 6.027 -99.200 -91.000 PHE 59 1.000 7.435 0.047 -2.468 -99.200 -91.000 HIS 64 0.900 4.168 -2.078 6.717 -99.200 -91.000 PHE 90 1.000 -7.527 -4.660 2.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbsA12 LYS 9 HA -0.00 -0.14 0.23 -0.75 4.32 3.66 2kbsA12 LYS 9 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 2kbsA12 LYS 9 HB3 -0.00 -0.02 -0.10 -0.04 1.79 1.64 2kbsA12 LYS 9 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 2kbsA12 LYS 9 HG3 -0.00 0.00 0.04 -0.04 1.46 1.47 2kbsA12 LYS 9 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2kbsA12 LYS 9 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2kbsA12 LYS 9 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2kbsA12 LYS 9 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2kbsA12 GLU 10 H -0.00 -0.00 0.08 -0.55 8.60 8.13 2kbsA12 GLU 10 HA -0.01 -0.15 0.43 -0.75 4.29 3.81 2kbsA12 GLU 10 HB2 -0.01 0.24 -0.31 -0.04 2.09 1.97 2kbsA12 GLU 10 HB3 -0.01 0.01 -0.09 -0.04 1.99 1.86 2kbsA12 GLU 10 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.20 2kbsA12 GLU 10 HG3 -0.01 -0.02 -0.15 -0.04 2.34 2.13 2kbsA12 LYS 11 H -0.01 0.48 0.36 -0.55 8.42 8.70 2kbsA12 LYS 11 HA 0.00 0.19 1.00 -0.75 4.32 4.76 2kbsA12 LYS 11 HB2 -0.01 -0.10 0.02 -0.04 1.87 1.74 2kbsA12 LYS 11 HB3 -0.01 0.06 0.14 -0.04 1.79 1.93 2kbsA12 LYS 11 HG2 -0.01 -0.00 -0.23 -0.04 1.46 1.18 2kbsA12 LYS 11 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 2kbsA12 LYS 11 HD2 -0.01 0.13 0.03 -0.04 1.69 1.80 2kbsA12 LYS 11 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 2kbsA12 LYS 11 HE2 -0.02 -0.16 -0.09 -0.04 2.99 2.69 2kbsA12 LYS 11 HE3 -0.02 0.07 -0.07 -0.04 2.99 2.93 2kbsA12 LYS 12 H 0.01 0.19 0.18 -0.55 8.42 8.26 2kbsA12 LYS 12 HA 0.01 0.04 0.81 -0.75 4.32 4.43 2kbsA12 LYS 12 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 2kbsA12 LYS 12 HB3 0.06 0.01 0.02 -0.04 1.79 1.84 2kbsA12 LYS 12 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.36 2kbsA12 LYS 12 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 2kbsA12 LYS 12 HD2 -0.00 -0.00 -0.09 -0.04 1.69 1.55 2kbsA12 LYS 12 HD3 0.00 0.04 -0.05 -0.04 1.68 1.64 2kbsA12 LYS 12 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2kbsA12 LYS 12 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2kbsA12 VAL 13 H 0.02 0.37 0.31 -0.55 8.24 8.39 2kbsA12 VAL 13 HA 0.04 0.18 0.88 -0.75 4.13 4.48 2kbsA12 VAL 13 HB -0.05 0.08 0.10 -0.04 2.12 2.21 2kbsA12 VAL 13 HG13 -0.15 -0.05 -0.10 -0.04 0.97 0.63 2kbsA12 VAL 13 HG23 -0.04 0.01 -0.33 -0.04 0.95 0.56 2kbsA12 PHE 14 H -0.33 0.26 0.16 -0.55 8.34 7.88 2kbsA12 PHE 14 HA -0.03 0.12 1.05 -0.75 4.62 5.01 2kbsA12 PHE 14 HB2 -0.02 0.03 -0.09 -0.04 3.15 3.03 2kbsA12 PHE 14 HB3 -0.02 0.02 -0.11 -0.04 3.06 2.91 2kbsA12 PHE 14 HD2 -0.02 -0.03 -0.10 -0.04 7.28 7.09 2kbsA12 PHE 14 HE2 -0.01 0.04 0.00 -0.04 7.38 7.37 2kbsA12 PHE 14 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 2kbsA12 ILE 15 H 0.05 0.57 0.20 -0.55 8.25 8.52 2kbsA12 ILE 15 HA -0.09 0.06 1.00 -0.75 4.18 4.40 2kbsA12 ILE 15 HB -0.02 0.13 0.23 -0.04 1.89 2.19 2kbsA12 ILE 15 HG12 -0.07 -0.03 -0.28 -0.04 1.49 1.07 2kbsA12 ILE 15 HG13 -0.05 -0.02 -0.09 -0.04 1.21 1.01 2kbsA12 ILE 15 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2kbsA12 ILE 15 HD13 -0.14 0.05 -0.23 -0.04 0.88 0.51 2kbsA12 SER 16 H 0.03 0.08 0.11 -0.55 8.46 8.14 2kbsA12 SER 16 HA 0.04 0.18 0.86 -0.75 4.49 4.82 2kbsA12 SER 16 HB2 0.12 -0.06 -0.05 -0.04 3.95 3.91 2kbsA12 SER 16 HB3 0.07 0.02 0.01 -0.04 3.93 3.99 2kbsA12 LEU 17 H 0.00 -0.15 0.04 -0.55 8.37 7.72 2kbsA12 LEU 17 HA -0.00 -0.08 0.28 -0.75 4.35 3.79 2kbsA12 LEU 17 HB2 0.00 0.05 -0.47 -0.04 1.64 1.18 2kbsA12 LEU 17 HB3 0.01 0.31 -0.04 -0.04 1.64 1.87 2kbsA12 LEU 17 HG -0.00 -0.11 0.00 -0.04 1.64 1.49 2kbsA12 LEU 17 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 2kbsA12 LEU 17 HD23 0.00 -0.02 -0.38 -0.04 0.89 0.45 2kbsA12 VAL 18 H 0.00 -0.06 0.07 -0.55 8.24 7.70 2kbsA12 VAL 18 HA 0.01 0.26 0.80 -0.75 4.13 4.45 2kbsA12 VAL 18 HB 0.00 -0.20 0.18 -0.04 2.12 2.07 2kbsA12 VAL 18 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2kbsA12 VAL 18 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 2kbsA12 GLY 19 H 0.00 -0.14 0.12 -0.55 8.43 7.87 2kbsA12 GLY 19 HA2 0.01 0.34 0.96 -0.51 4.01 4.81 2kbsA12 GLY 19 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 2kbsA12 SER 20 H 0.00 0.04 0.17 -0.55 8.46 8.13 2kbsA12 SER 20 HA 0.00 0.19 0.53 -0.75 4.49 4.46 2kbsA12 SER 20 HB2 0.00 0.03 0.20 -0.04 3.95 4.14 2kbsA12 SER 20 HB3 0.00 0.17 -0.08 -0.04 3.93 3.98 2kbsA12 ARG 21 H 0.00 -0.08 0.19 -0.55 8.46 8.02 2kbsA12 ARG 21 HA 0.00 0.22 0.73 -0.75 4.34 4.53 2kbsA12 ARG 21 HB2 -0.00 0.11 0.09 -0.04 1.90 2.06 2kbsA12 ARG 21 HB3 0.00 0.01 0.13 -0.04 1.80 1.90 2kbsA12 ARG 21 HG2 -0.00 -0.19 0.21 -0.04 1.67 1.64 2kbsA12 ARG 21 HG3 -0.00 0.16 0.06 -0.04 1.67 1.84 2kbsA12 ARG 21 HD2 0.00 -0.27 0.19 -0.04 3.22 3.10 2kbsA12 ARG 21 HD3 -0.00 -0.02 0.11 -0.04 3.22 3.27 2kbsA12 GLY 22 H 0.00 -0.10 -0.01 -0.55 8.43 7.77 2kbsA12 GLY 22 HA2 0.00 0.12 0.26 -0.51 4.01 3.89 2kbsA12 GLY 22 HA3 0.00 0.24 0.79 -0.51 4.01 4.53 2kbsA12 LEU 23 H -0.00 0.25 0.14 -0.55 8.37 8.21 2kbsA12 LEU 23 HA -0.03 0.02 0.47 -0.75 4.35 4.06 2kbsA12 LEU 23 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 2kbsA12 LEU 23 HB3 -0.00 0.07 0.15 -0.04 1.64 1.82 2kbsA12 LEU 23 HG -0.03 -0.11 -0.54 -0.04 1.64 0.92 2kbsA12 LEU 23 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 2kbsA12 LEU 23 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2kbsA12 GLY 24 H -0.00 0.12 -0.08 -0.55 8.43 7.91 2kbsA12 GLY 24 HA2 -0.01 0.15 0.24 -0.51 4.01 3.88 2kbsA12 GLY 24 HA3 -0.02 0.15 0.78 -0.51 4.01 4.41 2kbsA12 CYS 25 H 0.00 0.09 0.13 -0.55 8.50 8.18 2kbsA12 CYS 25 HA -0.01 0.21 0.71 -0.75 4.58 4.74 2kbsA12 CYS 25 HB2 -0.02 -0.11 -0.38 -0.04 2.97 2.41 2kbsA12 CYS 25 HB3 0.01 0.03 -0.15 -0.04 2.97 2.82 2kbsA12 SER 26 H 0.05 0.38 0.04 -0.55 8.46 8.38 2kbsA12 SER 26 HA 0.07 0.22 0.91 -0.75 4.49 4.93 2kbsA12 SER 26 HB2 0.10 -0.01 -0.03 -0.04 3.95 3.97 2kbsA12 SER 26 HB3 0.10 -0.00 0.06 -0.04 3.93 4.05 2kbsA12 ILE 27 H 0.14 0.24 0.16 -0.55 8.25 8.24 2kbsA12 ILE 27 HA 0.19 0.18 0.90 -0.75 4.18 4.70 2kbsA12 ILE 27 HB 0.28 0.04 0.01 -0.04 1.89 2.18 2kbsA12 ILE 27 HG12 0.12 -0.08 -0.07 -0.04 1.49 1.41 2kbsA12 ILE 27 HG13 0.28 -0.02 0.03 -0.04 1.21 1.46 2kbsA12 ILE 27 HG23 0.15 0.05 -0.16 -0.04 0.93 0.93 2kbsA12 ILE 27 HD13 0.16 0.01 -0.11 -0.04 0.88 0.89 2kbsA12 SER 28 H 0.23 0.30 -0.08 -0.55 8.46 8.37 2kbsA12 SER 28 HA 0.06 0.18 0.93 -0.75 4.49 4.91 2kbsA12 SER 28 HB2 0.09 -0.03 -0.15 -0.04 3.95 3.82 2kbsA12 SER 28 HB3 0.08 -0.01 -0.14 -0.04 3.93 3.83 2kbsA12 SER 29 H -0.19 0.14 0.18 -0.55 8.46 8.04 2kbsA12 SER 29 HA -0.02 0.36 1.07 -0.75 4.49 5.15 2kbsA12 SER 29 HB2 -0.12 0.12 0.09 -0.04 3.95 4.00 2kbsA12 SER 29 HB3 -0.41 -0.09 0.05 -0.04 3.93 3.43 2kbsA12 GLY 30 H 0.12 0.23 0.31 -0.55 8.43 8.55 2kbsA12 GLY 30 HA2 -0.57 0.08 0.64 -0.51 4.01 3.65 2kbsA12 GLY 30 HA3 -0.34 0.22 0.36 -0.51 4.01 3.74 2kbsA12 PRO 31 HA -0.07 0.12 0.35 -0.51 4.44 4.33 2kbsA12 PRO 31 HB2 -0.04 -0.18 0.15 -0.04 2.28 2.17 2kbsA12 PRO 31 HB3 -0.07 0.10 0.13 -0.04 2.02 2.14 2kbsA12 PRO 31 HG2 -0.03 -0.08 -0.03 -0.04 2.03 1.85 2kbsA12 PRO 31 HG3 -0.08 0.13 0.06 -0.04 2.03 2.09 2kbsA12 PRO 31 HD2 -0.15 0.16 0.16 -0.04 3.68 3.80 2kbsA12 PRO 31 HD3 -0.22 0.18 0.15 -0.04 3.65 3.71 2kbsA12 ILE 32 H -0.02 0.14 0.14 -0.55 8.25 7.96 2kbsA12 ILE 32 HA -0.00 0.16 0.45 -0.75 4.18 4.04 2kbsA12 ILE 32 HB -0.01 -0.01 0.04 -0.04 1.89 1.88 2kbsA12 ILE 32 HG12 -0.01 0.03 0.04 -0.04 1.49 1.51 2kbsA12 ILE 32 HG13 -0.02 -0.05 0.06 -0.04 1.21 1.17 2kbsA12 ILE 32 HG23 -0.00 0.02 0.05 -0.04 0.93 0.96 2kbsA12 ILE 32 HD13 -0.02 0.01 0.05 -0.04 0.88 0.88 2kbsA12 GLN 33 H -0.00 -0.02 -0.23 -0.55 8.47 7.67 2kbsA12 GLN 33 HA 0.01 0.10 0.44 -0.75 4.36 4.15 2kbsA12 GLN 33 HB2 0.00 -0.04 0.01 -0.04 2.15 2.09 2kbsA12 GLN 33 HB3 0.02 0.05 -0.00 -0.04 2.02 2.04 2kbsA12 GLN 33 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2kbsA12 GLN 33 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.30 2kbsA12 GLN 33 HE21 -0.01 -0.10 0.03 -0.04 6.97 6.85 2kbsA12 GLN 33 HE22 -0.02 0.03 0.03 -0.04 7.69 7.69 2kbsA12 LYS 34 H 0.04 0.05 -0.64 -0.55 8.42 7.31 2kbsA12 LYS 34 HA 0.07 0.19 0.59 -0.75 4.32 4.42 2kbsA12 LYS 34 HB2 0.12 -0.13 -0.08 -0.04 1.87 1.74 2kbsA12 LYS 34 HB3 0.26 0.00 0.13 -0.04 1.79 2.14 2kbsA12 LYS 34 HG2 0.07 0.07 0.08 -0.04 1.46 1.63 2kbsA12 LYS 34 HG3 0.06 -0.01 -0.25 -0.04 1.46 1.23 2kbsA12 LYS 34 HD2 0.07 -0.05 -0.04 -0.04 1.69 1.63 2kbsA12 LYS 34 HD3 0.16 -0.07 0.00 -0.04 1.68 1.73 2kbsA12 LYS 34 HE2 0.07 0.08 0.06 -0.04 2.99 3.17 2kbsA12 LYS 34 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 2kbsA12 PRO 35 HA 0.10 0.06 0.43 -0.51 4.44 4.52 2kbsA12 PRO 35 HB2 0.03 0.05 0.07 -0.04 2.28 2.38 2kbsA12 PRO 35 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 2kbsA12 PRO 35 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 2kbsA12 PRO 35 HG3 0.02 -0.05 0.12 -0.04 2.03 2.08 2kbsA12 PRO 35 HD2 0.04 0.06 0.02 -0.04 3.68 3.75 2kbsA12 PRO 35 HD3 0.04 0.13 -0.55 -0.04 3.65 3.23 2kbsA12 GLY 36 H 0.24 0.06 0.35 -0.55 8.43 8.54 2kbsA12 GLY 36 HA2 -0.00 0.18 0.42 -0.51 4.01 4.10 2kbsA12 GLY 36 HA3 -0.06 0.12 0.42 -0.51 4.01 3.97 2kbsA12 ILE 37 H -0.02 0.36 0.20 -0.55 8.25 8.24 2kbsA12 ILE 37 HA 0.12 0.11 0.79 -0.75 4.18 4.44 2kbsA12 ILE 37 HB 0.33 0.00 0.19 -0.04 1.89 2.38 2kbsA12 ILE 37 HG12 -0.16 0.12 0.05 -0.04 1.49 1.46 2kbsA12 ILE 37 HG13 -0.60 -0.08 -0.02 -0.04 1.21 0.47 2kbsA12 ILE 37 HG23 0.23 -0.01 -0.07 -0.04 0.93 1.04 2kbsA12 ILE 37 HD13 -0.08 0.03 -0.29 -0.04 0.88 0.51 2kbsA12 PHE 38 H 0.42 0.74 0.42 -0.55 8.34 9.37 2kbsA12 PHE 38 HA 0.09 0.13 0.97 -0.75 4.62 5.05 2kbsA12 PHE 38 HB2 0.09 -0.06 -0.01 -0.04 3.15 3.13 2kbsA12 PHE 38 HB3 0.18 -0.01 0.10 -0.04 3.06 3.30 2kbsA12 PHE 38 HD2 0.07 0.12 0.05 -0.04 7.28 7.47 2kbsA12 PHE 38 HE2 0.01 -0.06 0.15 -0.04 7.38 7.44 2kbsA12 PHE 38 HZ 0.00 0.30 0.07 -0.04 7.32 7.65 2kbsA12 ILE 39 H 0.26 0.55 0.20 -0.55 8.25 8.71 2kbsA12 ILE 39 HA 0.14 0.28 1.01 -0.75 4.18 4.85 2kbsA12 ILE 39 HB 0.06 -0.03 0.07 -0.04 1.89 1.94 2kbsA12 ILE 39 HG12 0.06 -0.08 -0.37 -0.04 1.49 1.06 2kbsA12 ILE 39 HG13 0.02 -0.05 -0.16 -0.04 1.21 0.98 2kbsA12 ILE 39 HG23 0.01 -0.04 -0.31 -0.04 0.93 0.55 2kbsA12 ILE 39 HD13 0.05 0.05 -0.10 -0.04 0.88 0.83 2kbsA12 SER 40 H 0.12 0.76 -0.04 -0.55 8.46 8.75 2kbsA12 SER 40 HA 0.16 0.16 0.74 -0.75 4.49 4.79 2kbsA12 SER 40 HB2 0.14 -0.11 -0.44 -0.04 3.95 3.50 2kbsA12 SER 40 HB3 0.14 0.01 0.04 -0.04 3.93 4.07 2kbsA12 HIS 41 H 0.18 0.11 0.08 -0.55 8.41 8.23 2kbsA12 HIS 41 HA -0.01 -0.01 0.37 -0.75 4.63 4.23 2kbsA12 HIS 41 HB2 0.02 -0.00 0.13 -0.04 3.26 3.37 2kbsA12 HIS 41 HB3 0.02 -0.01 0.01 -0.04 3.20 3.18 2kbsA12 HIS 41 HD2 0.01 -0.05 -0.17 -0.04 6.97 6.71 2kbsA12 HIS 41 HE1 -0.01 -0.01 0.05 -0.04 7.75 7.73 2kbsA12 VAL 42 H -0.62 0.10 0.19 -0.55 8.24 7.36 2kbsA12 VAL 42 HA -0.10 0.14 0.98 -0.75 4.13 4.40 2kbsA12 VAL 42 HB -0.18 0.02 -0.11 -0.04 2.12 1.81 2kbsA12 VAL 42 HG13 -0.08 0.02 -0.08 -0.04 0.97 0.80 2kbsA12 VAL 42 HG23 -0.11 0.01 -0.29 -0.04 0.95 0.52 2kbsA12 LYS 43 H -0.07 0.69 0.28 -0.55 8.42 8.76 2kbsA12 LYS 43 HA -0.04 0.18 0.95 -0.75 4.32 4.66 2kbsA12 LYS 43 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2kbsA12 LYS 43 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2kbsA12 LYS 43 HG2 0.04 0.00 -0.11 -0.04 1.46 1.36 2kbsA12 LYS 43 HG3 0.05 0.01 -0.43 -0.04 1.46 1.05 2kbsA12 LYS 43 HD2 -0.00 0.12 -0.44 -0.04 1.69 1.33 2kbsA12 LYS 43 HD3 0.02 -0.03 -0.19 -0.04 1.68 1.43 2kbsA12 LYS 43 HE2 0.06 0.02 -0.18 -0.04 2.99 2.84 2kbsA12 LYS 43 HE3 0.07 0.05 -0.30 -0.04 2.99 2.77 2kbsA12 PRO 44 HA -0.03 -0.01 0.34 -0.51 4.44 4.22 2kbsA12 PRO 44 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 2kbsA12 PRO 44 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 2kbsA12 PRO 44 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 2kbsA12 PRO 44 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2kbsA12 PRO 44 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 2kbsA12 PRO 44 HD3 -0.02 0.21 0.23 -0.04 3.65 4.03 2kbsA12 GLY 45 H -0.02 0.08 0.15 -0.55 8.43 8.09 2kbsA12 GLY 45 HA2 -0.01 -0.00 0.41 -0.51 4.01 3.89 2kbsA12 GLY 45 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 2kbsA12 SER 46 H -0.03 0.09 0.13 -0.55 8.46 8.10 2kbsA12 SER 46 HA -0.02 0.11 0.51 -0.75 4.49 4.34 2kbsA12 SER 46 HB2 -0.04 -0.15 0.13 -0.04 3.95 3.84 2kbsA12 SER 46 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 2kbsA12 LEU 47 H -0.04 0.57 0.34 -0.55 8.37 8.69 2kbsA12 LEU 47 HA -0.08 0.14 0.75 -0.75 4.35 4.41 2kbsA12 LEU 47 HB2 -0.06 0.01 0.31 -0.04 1.64 1.85 2kbsA12 LEU 47 HB3 -0.10 0.04 0.15 -0.04 1.64 1.68 2kbsA12 LEU 47 HG -0.03 -0.07 0.07 -0.04 1.64 1.57 2kbsA12 LEU 47 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 2kbsA12 LEU 47 HD23 -0.02 -0.00 0.09 -0.04 0.89 0.92 2kbsA12 SER 48 H -0.06 0.66 0.18 -0.55 8.46 8.69 2kbsA12 SER 48 HA -0.09 0.08 0.29 -0.75 4.49 4.02 2kbsA12 SER 48 HB2 -0.06 0.01 -0.18 -0.04 3.95 3.68 2kbsA12 SER 48 HB3 -0.05 -0.03 -0.15 -0.04 3.93 3.66 2kbsA12 ALA 49 H -0.06 0.12 -0.42 -0.55 8.40 7.49 2kbsA12 ALA 49 HA -0.06 0.10 0.41 -0.75 4.34 4.03 2kbsA12 ALA 49 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.31 2kbsA12 GLU 50 H -0.08 0.17 -0.26 -0.55 8.60 7.89 2kbsA12 GLU 50 HA -0.05 0.04 0.43 -0.75 4.29 3.96 2kbsA12 GLU 50 HB2 -0.10 0.05 0.31 -0.04 2.09 2.31 2kbsA12 GLU 50 HB3 -0.10 0.01 0.03 -0.04 1.99 1.90 2kbsA12 GLU 50 HG2 -0.03 -0.05 0.12 -0.04 2.34 2.33 2kbsA12 GLU 50 HG3 -0.03 -0.03 0.09 -0.04 2.34 2.33 2kbsA12 VAL 51 H -0.17 0.50 -0.13 -0.55 8.24 7.90 2kbsA12 VAL 51 HA -0.23 0.05 0.50 -0.75 4.13 3.70 2kbsA12 VAL 51 HB -0.22 -0.04 0.07 -0.04 2.12 1.89 2kbsA12 VAL 51 HG13 -0.61 -0.10 0.08 -0.04 0.97 0.30 2kbsA12 VAL 51 HG23 -0.14 -0.01 -0.09 -0.04 0.95 0.68 2kbsA12 GLY 52 H -0.09 0.13 -0.51 -0.55 8.43 7.42 2kbsA12 GLY 52 HA2 -0.05 0.05 0.32 -0.51 4.01 3.81 2kbsA12 GLY 52 HA3 -0.04 0.11 0.72 -0.51 4.01 4.28 2kbsA12 LEU 53 H -0.07 0.32 0.15 -0.55 8.37 8.23 2kbsA12 LEU 53 HA -0.05 0.17 0.79 -0.75 4.35 4.51 2kbsA12 LEU 53 HB2 -0.06 -0.03 -0.05 -0.04 1.64 1.46 2kbsA12 LEU 53 HB3 -0.04 -0.03 -0.08 -0.04 1.64 1.45 2kbsA12 LEU 53 HG -0.07 0.07 -0.25 -0.04 1.64 1.35 2kbsA12 LEU 53 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 2kbsA12 LEU 53 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2kbsA12 GLU 54 H -0.04 0.21 0.10 -0.55 8.60 8.32 2kbsA12 GLU 54 HA -0.08 0.02 0.32 -0.75 4.29 3.79 2kbsA12 GLU 54 HB2 -0.06 0.26 -0.06 -0.04 2.09 2.19 2kbsA12 GLU 54 HB3 -0.05 -0.01 -0.22 -0.04 1.99 1.67 2kbsA12 GLU 54 HG2 -0.08 0.18 -0.04 -0.04 2.34 2.36 2kbsA12 GLU 54 HG3 -0.07 -0.15 0.13 -0.04 2.34 2.21 2kbsA12 ILE 55 H -0.09 0.08 0.01 -0.55 8.25 7.70 2kbsA12 ILE 55 HA -0.11 0.31 0.25 -0.75 4.18 3.87 2kbsA12 ILE 55 HB -0.26 0.01 0.02 -0.04 1.89 1.62 2kbsA12 ILE 55 HG12 0.01 -0.10 -0.14 -0.04 1.49 1.23 2kbsA12 ILE 55 HG13 -0.03 0.02 -0.39 -0.04 1.21 0.76 2kbsA12 ILE 55 HG23 -0.89 0.02 0.02 -0.04 0.93 0.03 2kbsA12 ILE 55 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 2kbsA12 GLY 56 H -0.21 0.38 0.20 -0.55 8.43 8.25 2kbsA12 GLY 56 HA2 -0.06 0.02 0.22 -0.51 4.01 3.69 2kbsA12 GLY 56 HA3 -0.12 0.20 0.83 -0.51 4.01 4.41 2kbsA12 ASP 57 H -0.01 0.42 -0.25 -0.55 8.40 8.01 2kbsA12 ASP 57 HA 0.01 -0.06 0.48 -0.75 4.63 4.31 2kbsA12 ASP 57 HB2 0.00 0.11 0.08 -0.04 2.71 2.87 2kbsA12 ASP 57 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.59 2kbsA12 GLN 58 H -0.03 0.24 0.14 -0.55 8.47 8.27 2kbsA12 GLN 58 HA -0.13 0.13 0.87 -0.75 4.36 4.48 2kbsA12 GLN 58 HB2 -0.21 -0.08 -0.46 -0.04 2.15 1.37 2kbsA12 GLN 58 HB3 -0.20 -0.05 -0.06 -0.04 2.02 1.67 2kbsA12 GLN 58 HG2 -0.93 0.19 -0.25 -0.04 2.40 1.37 2kbsA12 GLN 58 HG3 -1.65 0.03 -0.24 -0.04 2.39 0.48 2kbsA12 GLN 58 HE21 -0.21 0.39 -0.04 -0.04 6.97 7.07 2kbsA12 GLN 58 HE22 -0.11 0.03 -0.08 -0.04 7.69 7.49 2kbsA12 ILE 59 H -0.02 0.37 0.13 -0.55 8.25 8.17 2kbsA12 ILE 59 HA -0.07 -0.04 0.49 -0.75 4.18 3.80 2kbsA12 ILE 59 HB 0.19 0.05 0.10 -0.04 1.89 2.19 2kbsA12 ILE 59 HG12 -0.05 -0.01 -0.13 -0.04 1.49 1.26 2kbsA12 ILE 59 HG13 0.03 -0.04 -0.11 -0.04 1.21 1.05 2kbsA12 ILE 59 HG23 -0.42 -0.02 -0.19 -0.04 0.93 0.25 2kbsA12 ILE 59 HD13 0.08 0.01 -0.14 -0.04 0.88 0.78 2kbsA12 VAL 60 H -0.07 0.32 0.44 -0.55 8.24 8.38 2kbsA12 VAL 60 HA 0.03 0.21 0.78 -0.75 4.13 4.40 2kbsA12 VAL 60 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 2kbsA12 VAL 60 HG13 -0.04 0.03 0.02 -0.04 0.97 0.94 2kbsA12 VAL 60 HG23 -0.04 -0.02 0.07 -0.04 0.95 0.93 2kbsA12 GLU 61 H -0.15 0.23 0.19 -0.55 8.60 8.33 2kbsA12 GLU 61 HA -0.08 0.20 0.66 -0.75 4.29 4.32 2kbsA12 GLU 61 HB2 -0.03 0.09 -0.25 -0.04 2.09 1.86 2kbsA12 GLU 61 HB3 -0.07 -0.10 0.04 -0.04 1.99 1.81 2kbsA12 GLU 61 HG2 -0.05 -0.15 -0.19 -0.04 2.34 1.92 2kbsA12 GLU 61 HG3 -0.01 0.10 -0.13 -0.04 2.34 2.27 2kbsA12 VAL 62 H -0.16 0.50 -0.01 -0.55 8.24 8.03 2kbsA12 VAL 62 HA -0.23 0.14 0.79 -0.75 4.13 4.08 2kbsA12 VAL 62 HB -0.32 0.02 0.05 -0.04 2.12 1.82 2kbsA12 VAL 62 HG13 -0.11 0.01 -0.23 -0.04 0.97 0.59 2kbsA12 VAL 62 HG23 -1.54 0.06 -0.30 -0.04 0.95 -0.88 2kbsA12 ASN 63 H -0.07 0.85 0.26 -0.55 8.53 9.02 2kbsA12 ASN 63 HA -0.02 0.05 0.41 -0.75 4.76 4.46 2kbsA12 ASN 63 HB2 -0.02 -0.09 -0.18 -0.04 2.88 2.56 2kbsA12 ASN 63 HB3 0.00 0.12 0.23 -0.04 2.79 3.10 2kbsA12 ASN 63 HD21 0.01 0.01 0.05 -0.04 7.03 7.05 2kbsA12 ASN 63 HD22 0.01 0.08 0.10 -0.04 7.74 7.89 2kbsA12 GLY 64 H -0.03 0.05 -0.25 -0.55 8.43 7.66 2kbsA12 GLY 64 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 2kbsA12 GLY 64 HA3 0.01 0.22 0.68 -0.51 4.01 4.41 2kbsA12 VAL 65 H 0.02 0.42 -0.73 -0.55 8.24 7.40 2kbsA12 VAL 65 HA 0.07 0.03 0.41 -0.75 4.13 3.88 2kbsA12 VAL 65 HB 0.17 -0.01 0.09 -0.04 2.12 2.33 2kbsA12 VAL 65 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.97 2kbsA12 VAL 65 HG23 0.07 0.06 0.02 -0.04 0.95 1.06 2kbsA12 ASP 66 H 0.08 0.15 0.23 -0.55 8.40 8.31 2kbsA12 ASP 66 HA 0.09 0.11 0.53 -0.75 4.63 4.61 2kbsA12 ASP 66 HB2 0.05 0.10 0.20 -0.04 2.71 3.01 2kbsA12 ASP 66 HB3 0.06 -0.04 0.19 -0.04 2.70 2.87 2kbsA12 PHE 67 H 0.21 0.51 0.18 -0.55 8.34 8.68 2kbsA12 PHE 67 HA -0.00 0.09 0.62 -0.75 4.62 4.57 2kbsA12 PHE 67 HB2 -0.02 -0.06 -0.52 -0.04 3.15 2.51 2kbsA12 PHE 67 HB3 -0.03 0.19 0.13 -0.04 3.06 3.30 2kbsA12 PHE 67 HD2 -0.00 0.08 -0.30 -0.04 7.28 7.02 2kbsA12 PHE 67 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.24 2kbsA12 PHE 67 HZ 0.02 0.07 -0.00 -0.04 7.32 7.36 2kbsA12 SER 68 H 0.08 -0.00 -0.47 -0.55 8.46 7.52 2kbsA12 SER 68 HA 0.02 0.23 0.66 -0.75 4.49 4.64 2kbsA12 SER 68 HB2 0.03 -0.00 0.11 -0.04 3.95 4.05 2kbsA12 SER 68 HB3 0.02 -0.10 0.11 -0.04 3.93 3.92 2kbsA12 ASN 69 H 0.01 0.05 -0.05 -0.55 8.53 8.00 2kbsA12 ASN 69 HA -0.01 0.29 0.73 -0.75 4.76 5.02 2kbsA12 ASN 69 HB2 0.00 -0.05 0.08 -0.04 2.88 2.87 2kbsA12 ASN 69 HB3 -0.01 -0.02 0.18 -0.04 2.79 2.90 2kbsA12 ASN 69 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 2kbsA12 ASN 69 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 2kbsA12 LEU 70 H -0.07 0.14 -0.77 -0.55 8.37 7.13 2kbsA12 LEU 70 HA -0.09 0.07 0.63 -0.75 4.35 4.20 2kbsA12 LEU 70 HB2 -0.17 0.20 0.05 -0.04 1.64 1.68 2kbsA12 LEU 70 HB3 -0.46 0.04 -0.06 -0.04 1.64 1.13 2kbsA12 LEU 70 HG -0.24 -0.19 0.01 -0.04 1.64 1.18 2kbsA12 LEU 70 HD13 -0.09 0.03 -0.12 -0.04 0.93 0.71 2kbsA12 LEU 70 HD23 -1.14 0.04 -0.18 -0.04 0.89 -0.44 2kbsA12 ASP 71 H -0.09 0.06 0.10 -0.55 8.40 7.92 2kbsA12 ASP 71 HA -0.04 0.25 0.50 -0.75 4.63 4.60 2kbsA12 ASP 71 HB2 -0.03 0.12 0.11 -0.04 2.71 2.87 2kbsA12 ASP 71 HB3 -0.02 -0.25 0.01 -0.04 2.70 2.40 2kbsA12 HIS 72 H 0.08 0.19 0.13 -0.55 8.41 8.26 2kbsA12 HIS 72 HA -0.04 0.19 0.41 -0.75 4.63 4.44 2kbsA12 HIS 72 HB2 -0.01 0.07 0.13 -0.04 3.26 3.41 2kbsA12 HIS 72 HB3 -0.01 -0.03 0.08 -0.04 3.20 3.20 2kbsA12 HIS 72 HD2 0.03 -0.04 -0.02 -0.04 6.97 6.89 2kbsA12 HIS 72 HE1 0.03 0.05 0.06 -0.04 7.75 7.83 2kbsA12 LYS 73 H 0.05 0.13 0.02 -0.55 8.42 8.07 2kbsA12 LYS 73 HA -0.06 0.11 0.36 -0.75 4.32 3.98 2kbsA12 LYS 73 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 2kbsA12 LYS 73 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 2kbsA12 LYS 73 HG2 -0.04 0.04 0.03 -0.04 1.46 1.46 2kbsA12 LYS 73 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2kbsA12 LYS 73 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2kbsA12 LYS 73 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2kbsA12 LYS 73 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2kbsA12 LYS 73 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93 2kbsA12 GLU 74 H -0.02 0.02 -0.50 -0.55 8.60 7.55 2kbsA12 GLU 74 HA -0.01 0.08 0.34 -0.75 4.29 3.94 2kbsA12 GLU 74 HB2 -0.10 -0.01 0.01 -0.04 2.09 1.96 2kbsA12 GLU 74 HB3 -0.09 0.08 -0.08 -0.04 1.99 1.87 2kbsA12 GLU 74 HG2 -0.02 0.07 0.01 -0.04 2.34 2.36 2kbsA12 GLU 74 HG3 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2kbsA12 ALA 75 H -0.10 0.37 -0.37 -0.55 8.40 7.75 2kbsA12 ALA 75 HA 0.02 0.04 0.33 -0.75 4.34 3.97 2kbsA12 ALA 75 HB3 -0.03 0.06 0.04 -0.04 1.41 1.44 2kbsA12 VAL 76 H 0.02 0.44 -0.17 -0.55 8.24 7.98 2kbsA12 VAL 76 HA 0.06 0.04 0.41 -0.75 4.13 3.89 2kbsA12 VAL 76 HB -0.03 0.06 0.07 -0.04 2.12 2.18 2kbsA12 VAL 76 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.86 2kbsA12 VAL 76 HG23 -0.08 -0.02 -0.02 -0.04 0.95 0.80 2kbsA12 ASN 77 H 0.02 0.64 -0.15 -0.55 8.53 8.48 2kbsA12 ASN 77 HA 0.02 0.05 0.38 -0.75 4.76 4.45 2kbsA12 ASN 77 HB2 0.01 0.17 0.16 -0.04 2.88 3.19 2kbsA12 ASN 77 HB3 0.02 0.00 -0.03 -0.04 2.79 2.74 2kbsA12 ASN 77 HD21 0.00 -0.05 -0.11 -0.04 7.03 6.83 2kbsA12 ASN 77 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 2kbsA12 VAL 78 H 0.07 0.66 -0.07 -0.55 8.24 8.35 2kbsA12 VAL 78 HA 0.06 -0.00 0.41 -0.75 4.13 3.84 2kbsA12 VAL 78 HB 0.11 -0.01 -0.01 -0.04 2.12 2.17 2kbsA12 VAL 78 HG13 0.10 0.02 0.04 -0.04 0.97 1.09 2kbsA12 VAL 78 HG23 0.30 0.05 0.04 -0.04 0.95 1.29 2kbsA12 LEU 79 H 0.11 0.45 -0.31 -0.55 8.37 8.07 2kbsA12 LEU 79 HA 0.04 0.02 0.34 -0.75 4.35 4.00 2kbsA12 LEU 79 HB2 0.09 0.16 0.16 -0.04 1.64 2.01 2kbsA12 LEU 79 HB3 0.04 -0.08 -0.06 -0.04 1.64 1.51 2kbsA12 LEU 79 HG 0.09 -0.04 -0.06 -0.04 1.64 1.58 2kbsA12 LEU 79 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2kbsA12 LEU 79 HD23 0.11 0.04 -0.07 -0.04 0.89 0.92 2kbsA12 LYS 80 H 0.04 0.44 -0.35 -0.55 8.42 7.99 2kbsA12 LYS 80 HA 0.02 0.01 0.55 -0.75 4.32 4.14 2kbsA12 LYS 80 HB2 0.02 0.18 0.18 -0.04 1.87 2.21 2kbsA12 LYS 80 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2kbsA12 LYS 80 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.34 2kbsA12 LYS 80 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 2kbsA12 LYS 80 HD2 0.02 -0.07 -0.28 -0.04 1.69 1.32 2kbsA12 LYS 80 HD3 0.02 0.14 0.05 -0.04 1.68 1.85 2kbsA12 LYS 80 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.86 2kbsA12 LYS 80 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2kbsA12 SER 81 H 0.03 0.41 -0.18 -0.55 8.46 8.18 2kbsA12 SER 81 HA 0.02 0.09 0.62 -0.75 4.49 4.46 2kbsA12 SER 81 HB2 0.02 0.13 0.07 -0.04 3.95 4.13 2kbsA12 SER 81 HB3 0.03 -0.11 0.14 -0.04 3.93 3.94 2kbsA12 SER 82 H 0.03 0.36 0.13 -0.55 8.46 8.43 2kbsA12 SER 82 HA 0.02 0.01 0.33 -0.75 4.49 4.09 2kbsA12 SER 82 HB2 0.02 -0.01 -0.26 -0.04 3.95 3.65 2kbsA12 SER 82 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 2kbsA12 ARG 83 H 0.02 0.18 -0.63 -0.55 8.46 7.47 2kbsA12 ARG 83 HA 0.01 0.05 0.23 -0.75 4.34 3.88 2kbsA12 ARG 83 HB2 0.01 0.17 -0.48 -0.04 1.90 1.55 2kbsA12 ARG 83 HB3 0.01 -0.02 0.22 -0.04 1.80 1.97 2kbsA12 ARG 83 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.49 2kbsA12 ARG 83 HG3 0.01 -0.02 -0.06 -0.04 1.67 1.56 2kbsA12 ARG 83 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.12 2kbsA12 ARG 83 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 2kbsA12 SER 84 H 0.02 0.66 0.31 -0.55 8.46 8.90 2kbsA12 SER 84 HA 0.03 0.31 0.94 -0.75 4.49 5.01 2kbsA12 SER 84 HB2 0.03 -0.10 0.12 -0.04 3.95 3.95 2kbsA12 SER 84 HB3 0.02 0.05 0.18 -0.04 3.93 4.14 2kbsA12 LEU 85 H 0.02 0.66 0.16 -0.55 8.37 8.66 2kbsA12 LEU 85 HA 0.01 0.16 0.86 -0.75 4.35 4.62 2kbsA12 LEU 85 HB2 -0.02 -0.08 -0.29 -0.04 1.64 1.20 2kbsA12 LEU 85 HB3 0.00 0.06 -0.17 -0.04 1.64 1.49 2kbsA12 LEU 85 HG 0.01 -0.00 -0.62 -0.04 1.64 0.98 2kbsA12 LEU 85 HD13 -0.01 0.06 -0.00 -0.04 0.93 0.94 2kbsA12 LEU 85 HD23 0.02 0.03 -0.24 -0.04 0.89 0.65 2kbsA12 THR 86 H 0.00 0.17 0.13 -0.55 8.28 8.03 2kbsA12 THR 86 HA 0.05 0.15 0.95 -0.75 4.39 4.78 2kbsA12 THR 86 HB -0.00 -0.08 0.18 -0.04 4.32 4.38 2kbsA12 THR 86 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2kbsA12 ILE 87 H -0.02 0.48 0.31 -0.55 8.25 8.48 2kbsA12 ILE 87 HA -0.13 0.07 1.05 -0.75 4.18 4.42 2kbsA12 ILE 87 HB -0.18 0.05 0.01 -0.04 1.89 1.73 2kbsA12 ILE 87 HG12 -0.06 0.04 0.02 -0.04 1.49 1.45 2kbsA12 ILE 87 HG13 -0.07 -0.04 -0.01 -0.04 1.21 1.05 2kbsA12 ILE 87 HG23 -0.17 -0.02 -0.16 -0.04 0.93 0.54 2kbsA12 ILE 87 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 2kbsA12 SER 88 H -0.10 0.28 0.14 -0.55 8.46 8.23 2kbsA12 SER 88 HA -0.03 0.18 1.00 -0.75 4.49 4.88 2kbsA12 SER 88 HB2 -0.04 -0.07 0.06 -0.04 3.95 3.86 2kbsA12 SER 88 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 2kbsA12 ILE 89 H -0.04 0.51 0.32 -0.55 8.25 8.50 2kbsA12 ILE 89 HA -0.05 0.06 1.06 -0.75 4.18 4.50 2kbsA12 ILE 89 HB -0.05 -0.04 -0.15 -0.04 1.89 1.60 2kbsA12 ILE 89 HG12 -0.04 0.18 -0.04 -0.04 1.49 1.55 2kbsA12 ILE 89 HG13 -0.03 -0.07 -0.27 -0.04 1.21 0.80 2kbsA12 ILE 89 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.79 2kbsA12 ILE 89 HD13 -0.02 0.02 -0.46 -0.04 0.88 0.38 2kbsA12 VAL 90 H -0.04 0.41 0.29 -0.55 8.24 8.36 2kbsA12 VAL 90 HA -0.02 0.04 1.06 -0.75 4.13 4.46 2kbsA12 VAL 90 HB -0.02 0.03 0.08 -0.04 2.12 2.17 2kbsA12 VAL 90 HG13 -0.03 0.02 0.15 -0.04 0.97 1.07 2kbsA12 VAL 90 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.78 2kbsA12 ALA 91 H -0.01 0.19 0.16 -0.55 8.40 8.20 2kbsA12 ALA 91 HA -0.01 0.01 0.50 -0.75 4.34 4.09 2kbsA12 ALA 91 HB3 -0.00 0.06 0.06 -0.04 1.41 1.48 2kbsA12 ALA 92 H 0.01 0.16 0.14 -0.55 8.40 8.17 2kbsA12 ALA 92 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 2kbsA12 ALA 92 HB3 0.02 0.04 -0.01 -0.04 1.41 1.43 2kbsA12 ALA 93 H 0.01 0.27 -0.67 -0.55 8.40 7.46 2kbsA12 ALA 93 HA 0.02 0.09 0.30 -0.75 4.34 4.00 2kbsA12 ALA 93 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 2kbsA12 GLY 94 H 0.08 -0.10 -0.49 -0.55 8.43 7.37 2kbsA12 GLY 94 HA2 0.45 0.19 0.86 -0.51 4.01 5.00 2kbsA12 GLY 94 HA3 0.36 0.14 0.11 -0.51 4.01 4.12 2kbsA12 ARG 95 H 0.12 -0.04 0.03 -0.55 8.46 8.02 2kbsA12 ARG 95 HA 0.19 0.01 0.42 -0.75 4.34 4.20 2kbsA12 ARG 95 HB2 0.04 0.04 0.08 -0.04 1.90 2.02 2kbsA12 ARG 95 HB3 0.04 -0.09 0.16 -0.04 1.80 1.87 2kbsA12 ARG 95 HG2 0.06 0.08 0.19 -0.04 1.67 1.95 2kbsA12 ARG 95 HG3 0.06 0.08 -0.32 -0.04 1.67 1.45 2kbsA12 ARG 95 HD2 0.03 0.05 -0.01 -0.04 3.22 3.24 2kbsA12 ARG 95 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 2kbsA12 GLU 96 H 0.12 0.38 -0.31 -0.55 8.60 8.24 2kbsA12 GLU 96 HA 0.07 0.03 0.32 -0.75 4.29 3.96 2kbsA12 GLU 96 HB2 0.07 0.05 0.05 -0.04 2.09 2.22 2kbsA12 GLU 96 HB3 0.10 0.02 -0.03 -0.04 1.99 2.04 2kbsA12 GLU 96 HG2 0.05 0.02 -0.21 -0.04 2.34 2.17 2kbsA12 GLU 96 HG3 0.04 -0.03 0.01 -0.04 2.34 2.33 2kbsA12 LEU 97 H 0.15 0.21 -0.30 -0.55 8.37 7.89 2kbsA12 LEU 97 HA 0.01 0.09 0.45 -0.75 4.35 4.14 2kbsA12 LEU 97 HB2 -0.06 0.06 0.06 -0.04 1.64 1.66 2kbsA12 LEU 97 HB3 -0.11 -0.05 0.03 -0.04 1.64 1.47 2kbsA12 LEU 97 HG 0.19 -0.00 0.04 -0.04 1.64 1.83 2kbsA12 LEU 97 HD13 0.15 -0.00 0.05 -0.04 0.93 1.09 2kbsA12 LEU 97 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2kbsA12 PHE 98 H 0.23 0.38 -0.12 -0.55 8.34 8.28 2kbsA12 PHE 98 HA -0.03 -0.01 0.30 -0.75 4.62 4.11 2kbsA12 PHE 98 HB2 0.04 0.03 0.13 -0.04 3.15 3.31 2kbsA12 PHE 98 HB3 0.02 -0.03 -0.05 -0.04 3.06 2.96 2kbsA12 PHE 98 HD2 0.04 0.05 -0.02 -0.04 7.28 7.31 2kbsA12 PHE 98 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 2kbsA12 PHE 98 HZ 0.02 -0.06 -0.02 -0.04 7.32 7.22 2kbsA12 MET 99 H 0.12 0.35 -0.77 -0.55 8.47 7.62 2kbsA12 MET 99 HA 0.08 -0.10 0.35 -0.75 4.52 4.10 2kbsA12 MET 99 HB2 0.05 0.35 0.20 -0.04 2.15 2.72 2kbsA12 MET 99 HB3 0.04 -0.09 0.09 -0.04 2.03 2.03 2kbsA12 MET 99 HG2 0.05 -0.10 -0.00 -0.04 2.63 2.54 2kbsA12 MET 99 HG3 0.08 0.22 -0.01 -0.04 2.56 2.80 2kbsA12 MET 99 HE3 0.03 -0.03 -0.04 -0.04 2.10 2.02 2kbsA12 THR 100 H 0.07 0.21 0.35 -0.55 8.28 8.36 2kbsA12 THR 100 HA 0.01 0.02 0.21 -0.75 4.39 3.87 2kbsA12 THR 100 HB -0.01 0.25 0.14 -0.04 4.32 4.66 2kbsA12 THR 100 HG23 -0.05 0.05 -0.25 -0.04 1.22 0.93