============================================================================= 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. HIS 4 0.900 15.296 -8.871 0.996 -99.200 -91.000 PHE 6 1.000 11.046 -6.031 3.090 -99.200 -91.000 TYR 23 0.840 -5.193 0.023 3.258 -99.200 -91.000 TRP 27 1.040 6.601 -3.562 -1.775 -99.200 -91.000 TRP6 27 1.020 6.730 -3.623 0.574 -99.200 -91.000 TRP 30 1.040 12.036 -2.941 -4.143 -99.200 -91.000 TRP6 30 1.020 13.300 -4.734 -5.021 -99.200 -91.000 TYR 34 0.840 9.826 -5.854 -10.298 -99.200 -91.000 TRP 37 1.040 -3.299 -6.685 -4.100 -99.200 -91.000 TRP6 37 1.020 -4.813 -4.875 -3.951 -99.200 -91.000 PHE 52 1.000 -8.117 4.378 3.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k28A12 GLY 1 HA2 0.02 -0.06 0.16 -0.51 4.01 3.61 2k28A12 GLY 1 HA3 0.01 -0.03 0.17 -0.51 4.01 3.66 2k28A12 SER 2 H 0.03 0.10 0.09 -0.55 8.46 8.13 2k28A12 SER 2 HA 0.05 -0.04 0.29 -0.75 4.49 4.04 2k28A12 SER 2 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 2k28A12 SER 2 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 2k28A12 GLU 3 H 0.06 0.03 -0.22 -0.55 8.60 7.92 2k28A12 GLU 3 HA 0.01 0.21 0.40 -0.75 4.29 4.16 2k28A12 GLU 3 HB2 0.03 0.03 0.06 -0.04 2.09 2.16 2k28A12 GLU 3 HB3 0.02 0.11 -0.04 -0.04 1.99 2.04 2k28A12 GLU 3 HG2 0.07 -0.15 -0.00 -0.04 2.34 2.21 2k28A12 GLU 3 HG3 0.10 0.02 -0.15 -0.04 2.34 2.28 2k28A12 HIS 4 H 0.19 -0.04 -0.27 -0.55 8.41 7.74 2k28A12 HIS 4 HA 0.27 0.23 0.63 -0.75 4.63 5.01 2k28A12 HIS 4 HB2 0.09 -0.03 -0.01 -0.04 3.26 3.28 2k28A12 HIS 4 HB3 0.11 -0.03 0.02 -0.04 3.20 3.26 2k28A12 HIS 4 HD2 0.04 0.01 -0.01 -0.04 6.97 6.96 2k28A12 HIS 4 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.67 2k28A12 VAL 5 H 0.15 0.22 -0.57 -0.55 8.24 7.49 2k28A12 VAL 5 HA 0.00 0.00 0.52 -0.75 4.13 3.90 2k28A12 VAL 5 HB 0.04 -0.03 -0.05 -0.04 2.12 2.04 2k28A12 VAL 5 HG13 0.02 -0.02 0.00 -0.04 0.97 0.94 2k28A12 VAL 5 HG23 0.06 0.05 0.05 -0.04 0.95 1.06 2k28A12 PHE 6 H -0.36 0.21 0.20 -0.55 8.34 7.83 2k28A12 PHE 6 HA 0.30 0.17 0.65 -0.75 4.62 5.00 2k28A12 PHE 6 HB2 -0.97 -0.05 -0.01 -0.04 3.15 2.08 2k28A12 PHE 6 HB3 -0.54 0.09 -0.09 -0.04 3.06 2.48 2k28A12 PHE 6 HD2 -0.39 0.12 -0.07 -0.04 7.28 6.90 2k28A12 PHE 6 HE2 0.05 -0.01 0.03 -0.04 7.38 7.40 2k28A12 PHE 6 HZ -0.01 -0.03 0.02 -0.04 7.32 7.27 2k28A12 ALA 7 H 0.61 0.25 0.12 -0.55 8.40 8.84 2k28A12 ALA 7 HA 0.38 0.09 0.56 -0.75 4.34 4.61 2k28A12 ALA 7 HB3 0.12 0.03 -0.02 -0.04 1.41 1.50 2k28A12 VAL 8 H 0.11 0.15 0.10 -0.55 8.24 8.05 2k28A12 VAL 8 HA -0.39 0.10 0.50 -0.75 4.13 3.58 2k28A12 VAL 8 HB -0.11 -0.01 0.09 -0.04 2.12 2.05 2k28A12 VAL 8 HG13 -0.25 -0.00 -0.20 -0.04 0.97 0.48 2k28A12 VAL 8 HG23 -0.51 0.01 -0.03 -0.04 0.95 0.38 2k28A12 GLU 9 H -0.13 0.56 0.39 -0.55 8.60 8.87 2k28A12 GLU 9 HA -0.01 0.11 0.66 -0.75 4.29 4.30 2k28A12 GLU 9 HB2 0.05 -0.05 0.06 -0.04 2.09 2.11 2k28A12 GLU 9 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 2k28A12 GLU 9 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.10 2k28A12 GLU 9 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2k28A12 SER 10 H -0.11 0.23 0.30 -0.55 8.46 8.33 2k28A12 SER 10 HA -0.07 0.12 0.63 -0.75 4.49 4.41 2k28A12 SER 10 HB2 -0.06 -0.04 -0.04 -0.04 3.95 3.77 2k28A12 SER 10 HB3 -0.06 0.11 0.07 -0.04 3.93 4.01 2k28A12 ILE 11 H -0.09 0.17 0.13 -0.55 8.25 7.91 2k28A12 ILE 11 HA -0.14 0.17 0.84 -0.75 4.18 4.29 2k28A12 ILE 11 HB -0.10 -0.03 -0.10 -0.04 1.89 1.61 2k28A12 ILE 11 HG12 -0.14 0.01 -0.14 -0.04 1.49 1.18 2k28A12 ILE 11 HG13 -0.15 -0.08 -0.16 -0.04 1.21 0.78 2k28A12 ILE 11 HG23 -0.09 -0.00 -0.23 -0.04 0.93 0.56 2k28A12 ILE 11 HD13 -0.57 0.01 -0.15 -0.04 0.88 0.13 2k28A12 GLU 12 H -0.15 0.64 0.29 -0.55 8.60 8.83 2k28A12 GLU 12 HA -0.07 0.13 0.61 -0.75 4.29 4.20 2k28A12 GLU 12 HB2 -0.20 -0.00 0.09 -0.04 2.09 1.94 2k28A12 GLU 12 HB3 -0.10 0.00 -0.02 -0.04 1.99 1.84 2k28A12 GLU 12 HG2 -0.14 -0.02 -0.13 -0.04 2.34 2.00 2k28A12 GLU 12 HG3 -0.12 0.01 -0.09 -0.04 2.34 2.10 2k28A12 LYS 13 H -0.16 0.14 0.28 -0.55 8.42 8.13 2k28A12 LYS 13 HA 0.06 0.25 0.74 -0.75 4.32 4.62 2k28A12 LYS 13 HB2 -0.09 -0.09 0.01 -0.04 1.87 1.66 2k28A12 LYS 13 HB3 0.26 0.06 0.06 -0.04 1.79 2.12 2k28A12 LYS 13 HG2 0.04 0.14 -0.06 -0.04 1.46 1.54 2k28A12 LYS 13 HG3 -0.06 -0.09 -0.30 -0.04 1.46 0.97 2k28A12 LYS 13 HD2 0.13 -0.04 -0.06 -0.04 1.69 1.68 2k28A12 LYS 13 HD3 0.18 0.02 -0.03 -0.04 1.68 1.81 2k28A12 LYS 13 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 2k28A12 LYS 13 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.99 2k28A12 LYS 14 H 0.22 0.34 0.19 -0.55 8.42 8.61 2k28A12 LYS 14 HA 0.54 0.16 0.74 -0.75 4.32 5.01 2k28A12 LYS 14 HB2 0.73 -0.01 0.03 -0.04 1.87 2.58 2k28A12 LYS 14 HB3 0.35 -0.01 -0.22 -0.04 1.79 1.87 2k28A12 LYS 14 HG2 0.47 0.04 -0.12 -0.04 1.46 1.81 2k28A12 LYS 14 HG3 0.24 0.01 -0.15 -0.04 1.46 1.53 2k28A12 LYS 14 HD2 0.28 0.00 -0.41 -0.04 1.69 1.52 2k28A12 LYS 14 HD3 0.56 -0.03 -0.13 -0.04 1.68 2.04 2k28A12 LYS 14 HE2 0.25 -0.05 -0.16 -0.04 2.99 2.99 2k28A12 LYS 14 HE3 0.57 0.01 -0.12 -0.04 2.99 3.42 2k28A12 ARG 15 H 0.28 0.43 0.28 -0.55 8.46 8.89 2k28A12 ARG 15 HA 0.11 0.11 0.46 -0.75 4.34 4.27 2k28A12 ARG 15 HB2 -0.04 0.00 0.01 -0.04 1.90 1.82 2k28A12 ARG 15 HB3 0.06 0.13 0.05 -0.04 1.80 2.00 2k28A12 ARG 15 HG2 -0.34 0.01 -0.13 -0.04 1.67 1.17 2k28A12 ARG 15 HG3 0.03 -0.05 -0.27 -0.04 1.67 1.34 2k28A12 ARG 15 HD2 -0.09 0.03 0.02 -0.04 3.22 3.13 2k28A12 ARG 15 HD3 -0.23 -0.03 -0.26 -0.04 3.22 2.66 2k28A12 ILE 16 H 0.02 0.23 0.12 -0.55 8.25 8.06 2k28A12 ILE 16 HA -0.04 0.34 0.73 -0.75 4.18 4.46 2k28A12 ILE 16 HB 0.01 0.01 0.09 -0.04 1.89 1.97 2k28A12 ILE 16 HG12 -0.00 -0.00 -0.12 -0.04 1.49 1.32 2k28A12 ILE 16 HG13 0.05 -0.02 -0.27 -0.04 1.21 0.92 2k28A12 ILE 16 HG23 -0.02 -0.03 -0.30 -0.04 0.93 0.55 2k28A12 ILE 16 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 2k28A12 ARG 17 H -0.08 0.73 0.14 -0.55 8.46 8.71 2k28A12 ARG 17 HA -0.06 0.10 0.72 -0.75 4.34 4.34 2k28A12 ARG 17 HB2 -0.17 0.04 0.02 -0.04 1.90 1.75 2k28A12 ARG 17 HB3 -0.11 0.01 -0.00 -0.04 1.80 1.66 2k28A12 ARG 17 HG2 -0.13 -0.06 -0.38 -0.04 1.67 1.06 2k28A12 ARG 17 HG3 -0.18 0.02 -0.07 -0.04 1.67 1.40 2k28A12 ARG 17 HD2 -0.08 -0.04 0.07 -0.04 3.22 3.13 2k28A12 ARG 17 HD3 -0.06 0.17 0.22 -0.04 3.22 3.51 2k28A12 LYS 18 H -0.05 0.20 0.12 -0.55 8.42 8.14 2k28A12 LYS 18 HA -0.04 0.07 0.30 -0.75 4.32 3.90 2k28A12 LYS 18 HB2 -0.06 -0.01 -0.09 -0.04 1.87 1.67 2k28A12 LYS 18 HB3 -0.06 0.17 0.16 -0.04 1.79 2.03 2k28A12 LYS 18 HG2 -0.03 0.01 0.16 -0.04 1.46 1.56 2k28A12 LYS 18 HG3 -0.03 -0.00 0.09 -0.04 1.46 1.47 2k28A12 LYS 18 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 2k28A12 LYS 18 HD3 -0.04 0.01 0.01 -0.04 1.68 1.63 2k28A12 LYS 18 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 2k28A12 LYS 18 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2k28A12 GLY 19 H -0.04 0.04 -0.28 -0.55 8.43 7.61 2k28A12 GLY 19 HA2 -0.02 0.01 0.17 -0.51 4.01 3.66 2k28A12 GLY 19 HA3 -0.02 0.13 0.49 -0.51 4.01 4.10 2k28A12 ARG 20 H -0.05 0.23 -0.66 -0.55 8.46 7.43 2k28A12 ARG 20 HA -0.06 0.12 0.73 -0.75 4.34 4.37 2k28A12 ARG 20 HB2 -0.07 0.15 0.13 -0.04 1.90 2.07 2k28A12 ARG 20 HB3 -0.07 -0.05 -0.08 -0.04 1.80 1.56 2k28A12 ARG 20 HG2 -0.04 -0.01 -0.10 -0.04 1.67 1.48 2k28A12 ARG 20 HG3 -0.04 0.14 -0.18 -0.04 1.67 1.55 2k28A12 ARG 20 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 2k28A12 ARG 20 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 2k28A12 VAL 21 H -0.09 0.19 0.13 -0.55 8.24 7.93 2k28A12 VAL 21 HA -0.08 0.35 1.07 -0.75 4.13 4.72 2k28A12 VAL 21 HB -0.04 0.00 0.07 -0.04 2.12 2.11 2k28A12 VAL 21 HG13 -0.13 -0.02 0.13 -0.04 0.97 0.91 2k28A12 VAL 21 HG23 -0.14 0.02 -0.08 -0.04 0.95 0.70 2k28A12 GLU 22 H -0.10 0.56 0.29 -0.55 8.60 8.81 2k28A12 GLU 22 HA -0.28 0.07 0.86 -0.75 4.29 4.18 2k28A12 GLU 22 HB2 -0.06 -0.03 -0.31 -0.04 2.09 1.65 2k28A12 GLU 22 HB3 -0.04 0.02 -0.08 -0.04 1.99 1.85 2k28A12 GLU 22 HG2 0.40 -0.03 -0.40 -0.04 2.34 2.27 2k28A12 GLU 22 HG3 0.12 0.11 -0.63 -0.04 2.34 1.91 2k28A12 TYR 23 H 0.06 0.62 0.21 -0.55 8.29 8.62 2k28A12 TYR 23 HA 0.20 0.20 0.81 -0.75 4.56 5.02 2k28A12 TYR 23 HB2 -0.02 0.03 0.05 -0.04 3.06 3.08 2k28A12 TYR 23 HB3 -0.02 0.02 -0.05 -0.04 2.98 2.89 2k28A12 TYR 23 HD2 0.04 0.04 -0.09 -0.04 7.15 7.10 2k28A12 TYR 23 HE2 -0.13 0.06 -0.05 -0.04 6.85 6.69 2k28A12 LEU 24 H -0.16 0.61 0.27 -0.55 8.37 8.55 2k28A12 LEU 24 HA -0.82 0.19 0.69 -0.75 4.35 3.66 2k28A12 LEU 24 HB2 -2.35 0.02 0.03 -0.04 1.64 -0.70 2k28A12 LEU 24 HB3 -0.61 -0.28 0.27 -0.04 1.64 0.98 2k28A12 LEU 24 HG -0.49 0.02 -0.24 -0.04 1.64 0.90 2k28A12 LEU 24 HD13 -1.14 0.04 -0.32 -0.04 0.93 -0.53 2k28A12 LEU 24 HD23 -0.34 0.01 -0.08 -0.04 0.89 0.44 2k28A12 VAL 25 H -0.34 0.66 0.39 -0.55 8.24 8.41 2k28A12 VAL 25 HA -0.30 0.15 0.72 -0.75 4.13 3.94 2k28A12 VAL 25 HB -0.72 -0.04 -0.02 -0.04 2.12 1.30 2k28A12 VAL 25 HG13 -0.19 0.05 -0.05 -0.04 0.97 0.73 2k28A12 VAL 25 HG23 -0.95 0.07 0.04 -0.04 0.95 0.07 2k28A12 LYS 26 H -0.26 0.63 0.34 -0.55 8.42 8.57 2k28A12 LYS 26 HA -0.11 0.12 0.79 -0.75 4.32 4.37 2k28A12 LYS 26 HB2 -0.10 0.04 0.05 -0.04 1.87 1.82 2k28A12 LYS 26 HB3 -0.08 -0.17 0.19 -0.04 1.79 1.69 2k28A12 LYS 26 HG2 0.00 0.01 0.00 -0.04 1.46 1.44 2k28A12 LYS 26 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 2k28A12 LYS 26 HD2 0.04 -0.15 -0.26 -0.04 1.69 1.28 2k28A12 LYS 26 HD3 0.12 0.26 -0.31 -0.04 1.68 1.71 2k28A12 LYS 26 HE2 0.09 -0.03 -0.03 -0.04 2.99 2.98 2k28A12 LYS 26 HE3 0.07 0.01 -0.03 -0.04 2.99 3.01 2k28A12 TRP 27 H 0.12 0.22 0.01 -0.55 7.97 7.78 2k28A12 TRP 27 HA 0.12 0.12 0.63 -0.75 4.62 4.74 2k28A12 TRP 27 HB2 0.13 0.02 0.02 -0.04 3.23 3.37 2k28A12 TRP 27 HB3 0.20 0.05 -0.01 -0.04 3.23 3.43 2k28A12 TRP 27 HD1 -0.08 0.16 0.02 -0.04 7.22 7.27 2k28A12 TRP 27 HE1 -0.11 -0.04 0.01 -0.04 10.20 10.01 2k28A12 TRP 27 HE3 0.17 -0.06 -0.28 -0.04 7.59 7.38 2k28A12 TRP 27 HZ2 -0.04 0.00 -0.09 -0.04 7.44 7.28 2k28A12 TRP 27 HZ3 0.26 -0.00 -0.32 -0.04 7.13 7.03 2k28A12 TRP 27 HH2 0.15 0.01 -0.09 -0.04 7.19 7.23 2k28A12 ARG 28 H 0.36 0.51 0.29 -0.55 8.46 9.07 2k28A12 ARG 28 HA 0.16 -0.01 0.41 -0.75 4.34 4.14 2k28A12 ARG 28 HB2 0.10 0.00 0.02 -0.04 1.90 1.98 2k28A12 ARG 28 HB3 0.12 0.02 0.08 -0.04 1.80 1.98 2k28A12 ARG 28 HG2 0.24 0.11 0.14 -0.04 1.67 2.11 2k28A12 ARG 28 HG3 0.24 0.02 0.04 -0.04 1.67 1.94 2k28A12 ARG 28 HD2 0.08 0.00 -0.06 -0.04 3.22 3.21 2k28A12 ARG 28 HD3 0.10 -0.03 -0.10 -0.04 3.22 3.16 2k28A12 GLY 29 H 0.09 0.12 0.18 -0.55 8.43 8.28 2k28A12 GLY 29 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.74 2k28A12 GLY 29 HA3 -0.15 0.11 0.42 -0.51 4.01 3.88 2k28A12 TRP 30 H 0.31 0.35 -0.43 -0.55 7.97 7.65 2k28A12 TRP 30 HA 0.16 0.11 0.81 -0.75 4.62 4.94 2k28A12 TRP 30 HB2 0.27 0.03 -0.06 -0.04 3.23 3.43 2k28A12 TRP 30 HB3 0.25 -0.04 0.02 -0.04 3.23 3.43 2k28A12 TRP 30 HD1 0.21 -0.04 -0.30 -0.04 7.22 7.05 2k28A12 TRP 30 HE1 -0.00 0.35 0.05 -0.04 10.20 10.55 2k28A12 TRP 30 HE3 -0.16 -0.09 0.07 -0.04 7.59 7.36 2k28A12 TRP 30 HZ2 -0.16 0.04 -0.06 -0.04 7.44 7.22 2k28A12 TRP 30 HZ3 -0.29 -0.05 0.02 -0.04 7.13 6.77 2k28A12 TRP 30 HH2 -0.15 -0.04 0.01 -0.04 7.19 6.97 2k28A12 SER 31 H 0.57 0.12 0.12 -0.55 8.46 8.73 2k28A12 SER 31 HA 0.10 0.15 0.42 -0.75 4.49 4.42 2k28A12 SER 31 HB2 -0.29 -0.05 0.13 -0.04 3.95 3.70 2k28A12 SER 31 HB3 -0.08 0.02 0.11 -0.04 3.93 3.94 2k28A12 PRO 32 HA 0.03 0.09 0.38 -0.51 4.44 4.44 2k28A12 PRO 32 HB2 -0.02 0.05 0.07 -0.04 2.28 2.33 2k28A12 PRO 32 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2k28A12 PRO 32 HG2 -0.03 0.02 0.01 -0.04 2.03 1.99 2k28A12 PRO 32 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 2k28A12 PRO 32 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 2k28A12 PRO 32 HD3 0.04 0.19 0.18 -0.04 3.65 4.02 2k28A12 LYS 33 H -0.14 0.02 -0.59 -0.55 8.42 7.15 2k28A12 LYS 33 HA -0.06 0.21 0.82 -0.75 4.32 4.54 2k28A12 LYS 33 HB2 -0.13 0.04 0.07 -0.04 1.87 1.80 2k28A12 LYS 33 HB3 -0.12 0.00 0.03 -0.04 1.79 1.66 2k28A12 LYS 33 HG2 -0.38 -0.08 -0.02 -0.04 1.46 0.94 2k28A12 LYS 33 HG3 -0.96 0.05 -0.14 -0.04 1.46 0.37 2k28A12 LYS 33 HD2 -0.24 0.03 -0.05 -0.04 1.69 1.39 2k28A12 LYS 33 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.48 2k28A12 LYS 33 HE2 -0.46 -0.00 -0.01 -0.04 2.99 2.47 2k28A12 LYS 33 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 2k28A12 TYR 34 H -0.06 0.34 -0.06 -0.55 8.29 7.96 2k28A12 TYR 34 HA 0.02 0.14 0.60 -0.75 4.56 4.57 2k28A12 TYR 34 HB2 0.21 0.09 0.08 -0.04 3.06 3.40 2k28A12 TYR 34 HB3 -0.06 0.00 0.15 -0.04 2.98 3.04 2k28A12 TYR 34 HD2 0.19 -0.06 0.04 -0.04 7.15 7.28 2k28A12 TYR 34 HE2 0.11 0.01 0.01 -0.04 6.85 6.94 2k28A12 ASN 35 H 0.09 -0.01 -0.74 -0.55 8.53 7.33 2k28A12 ASN 35 HA 0.27 0.04 0.55 -0.75 4.76 4.87 2k28A12 ASN 35 HB2 -0.17 0.06 -0.05 -0.04 2.88 2.67 2k28A12 ASN 35 HB3 -0.03 -0.09 0.02 -0.04 2.79 2.66 2k28A12 ASN 35 HD21 -0.12 -0.10 -0.05 -0.04 7.03 6.72 2k28A12 ASN 35 HD22 -0.09 -0.04 0.00 -0.04 7.74 7.57 2k28A12 THR 36 H 0.08 0.27 0.25 -0.55 8.28 8.34 2k28A12 THR 36 HA 0.08 0.16 0.71 -0.75 4.39 4.58 2k28A12 THR 36 HB 0.20 0.03 -0.00 -0.04 4.32 4.51 2k28A12 THR 36 HG23 0.10 0.04 -0.16 -0.04 1.22 1.16 2k28A12 TRP 37 H 0.28 0.17 0.08 -0.55 7.97 7.95 2k28A12 TRP 37 HA 0.03 0.20 0.73 -0.75 4.62 4.83 2k28A12 TRP 37 HB2 0.02 -0.00 0.09 -0.04 3.23 3.30 2k28A12 TRP 37 HB3 0.01 -0.00 -0.16 -0.04 3.23 3.03 2k28A12 TRP 37 HD1 0.03 0.02 -0.04 -0.04 7.22 7.19 2k28A12 TRP 37 HE1 0.02 0.03 -0.09 -0.04 10.20 10.13 2k28A12 TRP 37 HE3 0.02 -0.02 -0.62 -0.04 7.59 6.94 2k28A12 TRP 37 HZ2 0.02 0.03 -0.10 -0.04 7.44 7.35 2k28A12 TRP 37 HZ3 0.07 0.07 -0.17 -0.04 7.13 7.06 2k28A12 TRP 37 HH2 0.04 0.00 -0.19 -0.04 7.19 7.00 2k28A12 GLU 38 H 0.13 0.70 0.29 -0.55 8.60 9.17 2k28A12 GLU 38 HA 0.13 0.19 0.85 -0.75 4.29 4.70 2k28A12 GLU 38 HB2 0.03 -0.01 0.05 -0.04 2.09 2.13 2k28A12 GLU 38 HB3 0.10 0.02 0.00 -0.04 1.99 2.07 2k28A12 GLU 38 HG2 0.10 0.00 -0.23 -0.04 2.34 2.17 2k28A12 GLU 38 HG3 0.12 -0.03 -0.07 -0.04 2.34 2.32 2k28A12 PRO 39 HA -0.06 0.11 0.45 -0.51 4.44 4.43 2k28A12 PRO 39 HB2 -0.02 -0.11 0.06 -0.04 2.28 2.18 2k28A12 PRO 39 HB3 -0.01 0.11 0.12 -0.04 2.02 2.19 2k28A12 PRO 39 HG2 0.04 -0.07 0.09 -0.04 2.03 2.05 2k28A12 PRO 39 HG3 0.03 0.11 0.08 -0.04 2.03 2.21 2k28A12 PRO 39 HD2 0.08 0.11 0.23 -0.04 3.68 4.07 2k28A12 PRO 39 HD3 0.06 0.21 0.16 -0.04 3.65 4.03 2k28A12 GLU 40 H -0.19 0.39 0.32 -0.55 8.60 8.58 2k28A12 GLU 40 HA -0.14 0.09 0.41 -0.75 4.29 3.90 2k28A12 GLU 40 HB2 -0.51 0.10 0.12 -0.04 2.09 1.76 2k28A12 GLU 40 HB3 -0.17 -0.04 0.20 -0.04 1.99 1.94 2k28A12 GLU 40 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 2k28A12 GLU 40 HG3 -0.10 -0.01 0.00 -0.04 2.34 2.20 2k28A12 GLU 41 H -0.04 0.06 -0.21 -0.55 8.60 7.87 2k28A12 GLU 41 HA 0.00 0.12 0.36 -0.75 4.29 4.02 2k28A12 GLU 41 HB2 0.01 0.05 0.00 -0.04 2.09 2.11 2k28A12 GLU 41 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 2k28A12 GLU 41 HG2 -0.01 -0.11 -0.01 -0.04 2.34 2.18 2k28A12 GLU 41 HG3 0.02 0.06 -0.14 -0.04 2.34 2.24 2k28A12 ASN 42 H 0.02 0.19 -0.44 -0.55 8.53 7.76 2k28A12 ASN 42 HA 0.05 0.07 0.43 -0.75 4.76 4.56 2k28A12 ASN 42 HB2 0.06 -0.07 0.06 -0.04 2.88 2.88 2k28A12 ASN 42 HB3 0.07 0.17 -0.03 -0.04 2.79 2.95 2k28A12 ASN 42 HD21 0.16 -0.00 0.06 -0.04 7.03 7.20 2k28A12 ASN 42 HD22 0.09 0.01 0.16 -0.04 7.74 7.96 2k28A12 ILE 43 H 0.05 0.25 -0.64 -0.55 8.25 7.36 2k28A12 ILE 43 HA 0.03 0.06 0.78 -0.75 4.18 4.30 2k28A12 ILE 43 HB 0.24 0.05 0.15 -0.04 1.89 2.29 2k28A12 ILE 43 HG12 0.10 0.16 -0.22 -0.04 1.49 1.49 2k28A12 ILE 43 HG13 0.24 -0.03 -0.11 -0.04 1.21 1.27 2k28A12 ILE 43 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2k28A12 ILE 43 HD13 -0.03 0.02 -0.19 -0.04 0.88 0.64 2k28A12 LEU 44 H 0.03 0.23 -0.27 -0.55 8.37 7.81 2k28A12 LEU 44 HA 0.02 0.17 0.60 -0.75 4.35 4.39 2k28A12 LEU 44 HB2 0.02 0.20 0.03 -0.04 1.64 1.85 2k28A12 LEU 44 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 2k28A12 LEU 44 HG 0.01 -0.05 -0.00 -0.04 1.64 1.56 2k28A12 LEU 44 HD13 0.01 0.00 0.07 -0.04 0.93 0.97 2k28A12 LEU 44 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 2k28A12 ASP 45 H 0.01 0.04 -0.09 -0.55 8.40 7.81 2k28A12 ASP 45 HA 0.01 0.16 0.53 -0.75 4.63 4.57 2k28A12 ASP 45 HB2 0.01 0.07 0.13 -0.04 2.71 2.87 2k28A12 ASP 45 HB3 -0.00 -0.04 0.12 -0.04 2.70 2.73 2k28A12 PRO 46 HA 0.00 0.12 0.26 -0.51 4.44 4.31 2k28A12 PRO 46 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2k28A12 PRO 46 HB3 0.01 0.10 0.11 -0.04 2.02 2.19 2k28A12 PRO 46 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2k28A12 PRO 46 HG3 0.01 0.09 0.10 -0.04 2.03 2.18 2k28A12 PRO 46 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 2k28A12 PRO 46 HD3 0.01 0.34 0.32 -0.04 3.65 4.27 2k28A12 ARG 47 H -0.00 0.16 -0.24 -0.55 8.46 7.83 2k28A12 ARG 47 HA -0.00 0.11 0.45 -0.75 4.34 4.14 2k28A12 ARG 47 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 2k28A12 ARG 47 HB3 -0.00 0.01 0.08 -0.04 1.80 1.85 2k28A12 ARG 47 HG2 -0.01 -0.13 -0.05 -0.04 1.67 1.45 2k28A12 ARG 47 HG3 -0.01 0.10 -0.24 -0.04 1.67 1.47 2k28A12 ARG 47 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 2k28A12 ARG 47 HD3 -0.00 0.06 -0.01 -0.04 3.22 3.23 2k28A12 LEU 48 H -0.02 0.22 -0.30 -0.55 8.37 7.72 2k28A12 LEU 48 HA -0.05 0.11 0.52 -0.75 4.35 4.19 2k28A12 LEU 48 HB2 -0.05 0.21 0.01 -0.04 1.64 1.77 2k28A12 LEU 48 HB3 -0.08 -0.04 -0.10 -0.04 1.64 1.38 2k28A12 LEU 48 HG -0.02 -0.10 -0.03 -0.04 1.64 1.45 2k28A12 LEU 48 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2k28A12 LEU 48 HD23 -0.05 0.03 -0.31 -0.04 0.89 0.52 2k28A12 LEU 49 H -0.03 0.27 -0.22 -0.55 8.37 7.84 2k28A12 LEU 49 HA -0.05 0.03 0.43 -0.75 4.35 4.00 2k28A12 LEU 49 HB2 0.02 0.13 0.08 -0.04 1.64 1.83 2k28A12 LEU 49 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 2k28A12 LEU 49 HG -0.04 0.12 -0.16 -0.04 1.64 1.53 2k28A12 LEU 49 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 2k28A12 LEU 49 HD23 -0.19 0.04 -0.03 -0.04 0.89 0.67 2k28A12 ILE 50 H 0.01 0.28 -0.46 -0.55 8.25 7.52 2k28A12 ILE 50 HA 0.02 0.06 0.59 -0.75 4.18 4.09 2k28A12 ILE 50 HB -0.01 0.23 0.14 -0.04 1.89 2.21 2k28A12 ILE 50 HG12 0.00 0.19 0.17 -0.04 1.49 1.81 2k28A12 ILE 50 HG13 -0.00 -0.04 0.04 -0.04 1.21 1.17 2k28A12 ILE 50 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2k28A12 ILE 50 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2k28A12 ALA 51 H -0.02 0.29 -0.20 -0.55 8.40 7.92 2k28A12 ALA 51 HA -0.04 0.05 0.47 -0.75 4.34 4.07 2k28A12 ALA 51 HB3 -0.05 0.09 0.23 -0.04 1.41 1.64 2k28A12 PHE 52 H 0.02 0.38 -0.17 -0.55 8.34 8.02 2k28A12 PHE 52 HA -0.18 0.04 0.38 -0.75 4.62 4.12 2k28A12 PHE 52 HB2 -0.57 -0.04 0.03 -0.04 3.15 2.52 2k28A12 PHE 52 HB3 -0.24 0.04 0.17 -0.04 3.06 2.99 2k28A12 PHE 52 HD2 -0.10 0.09 -0.02 -0.04 7.28 7.21 2k28A12 PHE 52 HE2 0.08 -0.02 -0.08 -0.04 7.38 7.32 2k28A12 PHE 52 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.26 2k28A12 GLN 53 H -0.04 0.46 -0.25 -0.55 8.47 8.08 2k28A12 GLN 53 HA -0.54 0.01 0.32 -0.75 4.36 3.40 2k28A12 GLN 53 HB2 -0.06 0.12 0.19 -0.04 2.15 2.36 2k28A12 GLN 53 HB3 -0.10 -0.04 0.04 -0.04 2.02 1.87 2k28A12 GLN 53 HG2 0.17 0.21 0.11 -0.04 2.40 2.85 2k28A12 GLN 53 HG3 0.04 -0.05 0.03 -0.04 2.39 2.37 2k28A12 GLN 53 HE21 0.15 -0.00 -0.02 -0.04 6.97 7.05 2k28A12 GLN 53 HE22 0.13 -0.02 -0.02 -0.04 7.69 7.73 2k28A12 ASN 54 H -0.10 0.46 -0.26 -0.55 8.53 8.08 2k28A12 ASN 54 HA -0.07 -0.01 0.45 -0.75 4.76 4.38 2k28A12 ASN 54 HB2 -0.06 0.17 0.21 -0.04 2.88 3.16 2k28A12 ASN 54 HB3 -0.05 -0.04 0.05 -0.04 2.79 2.71 2k28A12 ASN 54 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.92 2k28A12 ASN 54 HD22 -0.03 -0.07 -0.11 -0.04 7.74 7.49 2k28A12 ARG 55 H -0.11 0.44 -0.22 -0.55 8.46 8.01 2k28A12 ARG 55 HA -0.06 0.02 0.37 -0.75 4.34 3.92 2k28A12 ARG 55 HB2 -0.08 0.12 0.10 -0.04 1.90 2.00 2k28A12 ARG 55 HB3 -0.04 -0.07 -0.04 -0.04 1.80 1.61 2k28A12 ARG 55 HG2 -0.02 -0.06 -0.25 -0.04 1.67 1.29 2k28A12 ARG 55 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.63 2k28A12 ARG 55 HD2 -0.05 -0.15 -0.04 -0.04 3.22 2.94 2k28A12 ARG 55 HD3 -0.05 0.35 0.09 -0.04 3.22 3.56 2k28A12 GLU 56 H -0.23 0.25 -0.38 -0.55 8.60 7.70 2k28A12 GLU 56 HA -0.11 0.02 0.43 -0.75 4.29 3.87 2k28A12 GLU 56 HB2 -0.26 0.16 0.11 -0.04 2.09 2.06 2k28A12 GLU 56 HB3 -0.17 -0.08 0.04 -0.04 1.99 1.74 2k28A12 GLU 56 HG2 -0.75 0.29 -0.04 -0.04 2.34 1.80 2k28A12 GLU 56 HG3 -0.67 -0.10 -0.06 -0.04 2.34 1.48 2k28A12 ARG 57 H -0.10 0.26 -0.33 -0.55 8.46 7.74 2k28A12 ARG 57 HA -0.05 0.02 0.57 -0.75 4.34 4.13 2k28A12 ARG 57 HB2 -0.05 0.04 0.19 -0.04 1.90 2.04 2k28A12 ARG 57 HB3 -0.04 -0.10 0.05 -0.04 1.80 1.67 2k28A12 ARG 57 HG2 -0.08 0.37 0.09 -0.04 1.67 2.00 2k28A12 ARG 57 HG3 -0.05 -0.11 0.00 -0.04 1.67 1.47 2k28A12 ARG 57 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.06 2k28A12 ARG 57 HD3 -0.08 -0.00 -0.23 -0.04 3.22 2.87 2k28A12 GLN 58 H -0.05 0.53 0.13 -0.55 8.47 8.54 2k28A12 GLN 58 HA -0.03 -0.04 0.30 -0.75 4.36 3.84 2k28A12 GLN 58 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.15 2k28A12 GLN 58 HB3 -0.03 -0.06 0.11 -0.04 2.02 2.00 2k28A12 GLN 58 HG2 -0.04 0.16 0.07 -0.04 2.40 2.54 2k28A12 GLN 58 HG3 -0.03 -0.02 -0.23 -0.04 2.39 2.08 2k28A12 GLN 58 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2k28A12 GLN 58 HE22 -0.03 -0.06 -0.03 -0.04 7.69 7.53 2k28A12 GLU 59 H -0.02 0.06 0.20 -0.55 8.60 8.30 2k28A12 GLU 59 HA -0.01 0.23 0.82 -0.75 4.29 4.58 2k28A12 GLU 59 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.09 2k28A12 GLU 59 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 2k28A12 GLU 59 HG2 -0.01 0.01 0.10 -0.04 2.34 2.40 2k28A12 GLU 59 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 2k28A12 GLN 60 H -0.00 0.22 0.06 -0.55 8.47 8.20 2k28A12 GLN 60 HA -0.00 0.23 0.69 -0.75 4.36 4.52 2k28A12 GLN 60 HB2 0.00 0.00 0.07 -0.04 2.15 2.19 2k28A12 GLN 60 HB3 0.00 -0.00 0.06 -0.04 2.02 2.03 2k28A12 GLN 60 HG2 -0.00 0.04 -0.21 -0.04 2.40 2.19 2k28A12 GLN 60 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.32 2k28A12 GLN 60 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 2k28A12 GLN 60 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62