============================================================================= 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 21.305 -1.832 -2.668 -99.200 -91.000 PHE 6 1.000 12.740 -4.728 5.120 -99.200 -91.000 TYR 23 0.840 -5.464 -0.305 2.778 -99.200 -91.000 TRP 27 1.040 7.204 -3.214 -0.997 -99.200 -91.000 TRP6 27 1.020 7.810 -3.085 1.283 -99.200 -91.000 TRP 30 1.040 11.629 -3.247 -5.094 -99.200 -91.000 TRP6 30 1.020 12.542 -4.740 -6.678 -99.200 -91.000 TYR 34 0.840 9.117 -4.433 -11.733 -99.200 -91.000 TRP 37 1.040 -2.717 -6.921 -4.394 -99.200 -91.000 TRP6 37 1.020 -4.042 -4.990 -4.562 -99.200 -91.000 PHE 52 1.000 -8.078 4.459 3.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k28A16 GLY 1 HA2 -0.00 -0.05 0.23 -0.51 4.01 3.67 2k28A16 GLY 1 HA3 -0.01 -0.04 0.17 -0.51 4.01 3.62 2k28A16 SER 2 H 0.01 0.15 0.05 -0.55 8.46 8.13 2k28A16 SER 2 HA 0.02 0.17 0.74 -0.75 4.49 4.66 2k28A16 SER 2 HB2 0.02 0.07 0.16 -0.04 3.95 4.16 2k28A16 SER 2 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 2k28A16 GLU 3 H 0.03 0.16 -0.49 -0.55 8.60 7.75 2k28A16 GLU 3 HA 0.06 0.10 0.20 -0.75 4.29 3.90 2k28A16 GLU 3 HB2 0.12 -0.04 0.07 -0.04 2.09 2.20 2k28A16 GLU 3 HB3 0.11 0.05 0.01 -0.04 1.99 2.12 2k28A16 GLU 3 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2k28A16 GLU 3 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 2k28A16 HIS 4 H 0.17 0.08 -0.02 -0.55 8.41 8.09 2k28A16 HIS 4 HA 0.04 0.18 0.52 -0.75 4.63 4.62 2k28A16 HIS 4 HB2 0.03 -0.00 0.02 -0.04 3.26 3.26 2k28A16 HIS 4 HB3 0.04 0.02 0.10 -0.04 3.20 3.32 2k28A16 HIS 4 HD2 -0.02 -0.11 -0.24 -0.04 6.97 6.56 2k28A16 HIS 4 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2k28A16 VAL 5 H 0.12 -0.02 -0.71 -0.55 8.24 7.07 2k28A16 VAL 5 HA 0.11 0.03 0.57 -0.75 4.13 4.09 2k28A16 VAL 5 HB 0.03 0.03 0.01 -0.04 2.12 2.14 2k28A16 VAL 5 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.73 2k28A16 VAL 5 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.92 2k28A16 PHE 6 H 0.25 0.10 0.15 -0.55 8.34 8.28 2k28A16 PHE 6 HA 0.16 0.11 0.55 -0.75 4.62 4.69 2k28A16 PHE 6 HB2 -0.31 -0.01 0.03 -0.04 3.15 2.82 2k28A16 PHE 6 HB3 -0.11 0.05 0.10 -0.04 3.06 3.05 2k28A16 PHE 6 HD2 0.05 0.01 0.01 -0.04 7.28 7.32 2k28A16 PHE 6 HE2 0.05 -0.01 0.02 -0.04 7.38 7.41 2k28A16 PHE 6 HZ 0.03 -0.01 0.03 -0.04 7.32 7.32 2k28A16 ALA 7 H 0.53 0.25 0.24 -0.55 8.40 8.87 2k28A16 ALA 7 HA 0.25 0.04 0.53 -0.75 4.34 4.40 2k28A16 ALA 7 HB3 0.06 0.04 -0.02 -0.04 1.41 1.45 2k28A16 VAL 8 H 0.01 0.11 0.13 -0.55 8.24 7.94 2k28A16 VAL 8 HA -0.55 0.14 0.58 -0.75 4.13 3.55 2k28A16 VAL 8 HB -0.23 -0.04 -0.00 -0.04 2.12 1.81 2k28A16 VAL 8 HG13 -0.50 -0.01 -0.05 -0.04 0.97 0.38 2k28A16 VAL 8 HG23 -0.60 0.02 0.01 -0.04 0.95 0.34 2k28A16 GLU 9 H -0.24 0.50 0.31 -0.55 8.60 8.63 2k28A16 GLU 9 HA -0.03 0.13 0.62 -0.75 4.29 4.26 2k28A16 GLU 9 HB2 0.03 -0.02 -0.26 -0.04 2.09 1.80 2k28A16 GLU 9 HB3 -0.03 -0.01 -0.10 -0.04 1.99 1.81 2k28A16 GLU 9 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2k28A16 GLU 9 HG3 0.03 -0.02 -0.14 -0.04 2.34 2.17 2k28A16 SER 10 H -0.14 0.28 0.30 -0.55 8.46 8.35 2k28A16 SER 10 HA -0.08 0.09 0.58 -0.75 4.49 4.32 2k28A16 SER 10 HB2 -0.05 -0.04 -0.10 -0.04 3.95 3.72 2k28A16 SER 10 HB3 -0.05 0.09 0.06 -0.04 3.93 3.99 2k28A16 ILE 11 H -0.07 0.19 0.20 -0.55 8.25 8.01 2k28A16 ILE 11 HA -0.10 0.23 0.83 -0.75 4.18 4.39 2k28A16 ILE 11 HB -0.06 0.03 0.13 -0.04 1.89 1.94 2k28A16 ILE 11 HG12 -0.19 0.04 -0.05 -0.04 1.49 1.25 2k28A16 ILE 11 HG13 -0.19 -0.14 -0.11 -0.04 1.21 0.73 2k28A16 ILE 11 HG23 0.05 -0.00 -0.18 -0.04 0.93 0.76 2k28A16 ILE 11 HD13 -0.76 0.03 -0.15 -0.04 0.88 -0.04 2k28A16 GLU 12 H -0.09 0.63 0.24 -0.55 8.60 8.83 2k28A16 GLU 12 HA -0.02 0.13 0.65 -0.75 4.29 4.29 2k28A16 GLU 12 HB2 -0.15 -0.03 0.11 -0.04 2.09 1.98 2k28A16 GLU 12 HB3 -0.06 0.01 0.00 -0.04 1.99 1.91 2k28A16 GLU 12 HG2 -0.10 0.01 -0.08 -0.04 2.34 2.12 2k28A16 GLU 12 HG3 -0.08 -0.02 -0.05 -0.04 2.34 2.15 2k28A16 LYS 13 H -0.00 0.05 0.23 -0.55 8.42 8.15 2k28A16 LYS 13 HA 0.16 0.26 0.76 -0.75 4.32 4.74 2k28A16 LYS 13 HB2 0.23 -0.10 -0.03 -0.04 1.87 1.94 2k28A16 LYS 13 HB3 0.40 0.03 0.03 -0.04 1.79 2.21 2k28A16 LYS 13 HG2 0.13 0.13 -0.06 -0.04 1.46 1.62 2k28A16 LYS 13 HG3 0.04 -0.10 -0.41 -0.04 1.46 0.95 2k28A16 LYS 13 HD2 0.28 -0.03 -0.09 -0.04 1.69 1.80 2k28A16 LYS 13 HD3 0.31 0.02 -0.06 -0.04 1.68 1.91 2k28A16 LYS 13 HE2 0.09 0.05 -0.05 -0.04 2.99 3.04 2k28A16 LYS 13 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.89 2k28A16 LYS 14 H 0.26 0.31 0.16 -0.55 8.42 8.60 2k28A16 LYS 14 HA 0.35 0.27 0.90 -0.75 4.32 5.09 2k28A16 LYS 14 HB2 0.79 0.03 -0.05 -0.04 1.87 2.59 2k28A16 LYS 14 HB3 0.35 -0.01 -0.17 -0.04 1.79 1.92 2k28A16 LYS 14 HG2 0.53 0.02 -0.10 -0.04 1.46 1.86 2k28A16 LYS 14 HG3 0.23 -0.00 -0.24 -0.04 1.46 1.40 2k28A16 LYS 14 HD2 0.13 0.04 -0.17 -0.04 1.69 1.64 2k28A16 LYS 14 HD3 0.42 -0.02 -0.07 -0.04 1.68 1.97 2k28A16 LYS 14 HE2 0.15 -0.04 -0.17 -0.04 2.99 2.90 2k28A16 LYS 14 HE3 0.49 0.01 -0.10 -0.04 2.99 3.35 2k28A16 ARG 15 H 0.02 0.48 0.33 -0.55 8.46 8.74 2k28A16 ARG 15 HA 0.03 0.11 0.46 -0.75 4.34 4.19 2k28A16 ARG 15 HB2 -0.07 0.01 0.04 -0.04 1.90 1.84 2k28A16 ARG 15 HB3 -0.04 0.09 -0.01 -0.04 1.80 1.80 2k28A16 ARG 15 HG2 -0.15 -0.05 -0.08 -0.04 1.67 1.35 2k28A16 ARG 15 HG3 -0.23 0.01 -0.13 -0.04 1.67 1.28 2k28A16 ARG 15 HD2 -0.01 -0.07 -0.28 -0.04 3.22 2.82 2k28A16 ARG 15 HD3 -0.58 -0.03 -0.19 -0.04 3.22 2.38 2k28A16 ILE 16 H -0.02 0.24 0.15 -0.55 8.25 8.07 2k28A16 ILE 16 HA -0.06 0.36 0.73 -0.75 4.18 4.45 2k28A16 ILE 16 HB -0.00 0.01 0.09 -0.04 1.89 1.94 2k28A16 ILE 16 HG12 -0.04 -0.01 -0.01 -0.04 1.49 1.39 2k28A16 ILE 16 HG13 0.01 -0.04 -0.31 -0.04 1.21 0.83 2k28A16 ILE 16 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.57 2k28A16 ILE 16 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 2k28A16 ARG 17 H -0.06 0.70 0.22 -0.55 8.46 8.76 2k28A16 ARG 17 HA -0.04 0.04 0.45 -0.75 4.34 4.04 2k28A16 ARG 17 HB2 -0.06 0.14 -0.07 -0.04 1.90 1.88 2k28A16 ARG 17 HB3 -0.08 0.03 -0.05 -0.04 1.80 1.66 2k28A16 ARG 17 HG2 -0.05 0.00 -0.02 -0.04 1.67 1.56 2k28A16 ARG 17 HG3 -0.04 -0.02 0.14 -0.04 1.67 1.71 2k28A16 ARG 17 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 2k28A16 ARG 17 HD3 -0.05 0.03 0.02 -0.04 3.22 3.18 2k28A16 LYS 18 H -0.03 0.19 0.15 -0.55 8.42 8.17 2k28A16 LYS 18 HA -0.03 0.06 0.30 -0.75 4.32 3.90 2k28A16 LYS 18 HB2 -0.04 -0.02 -0.07 -0.04 1.87 1.69 2k28A16 LYS 18 HB3 -0.05 0.18 0.19 -0.04 1.79 2.08 2k28A16 LYS 18 HG2 -0.03 0.02 0.16 -0.04 1.46 1.57 2k28A16 LYS 18 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.46 2k28A16 LYS 18 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 2k28A16 LYS 18 HD3 -0.03 0.00 0.02 -0.04 1.68 1.64 2k28A16 LYS 18 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 2k28A16 LYS 18 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 2k28A16 GLY 19 H -0.03 0.00 -0.22 -0.55 8.43 7.64 2k28A16 GLY 19 HA2 -0.02 0.00 0.19 -0.51 4.01 3.67 2k28A16 GLY 19 HA3 -0.02 0.12 0.49 -0.51 4.01 4.09 2k28A16 ARG 20 H -0.04 0.11 -0.43 -0.55 8.46 7.55 2k28A16 ARG 20 HA -0.04 0.12 0.85 -0.75 4.34 4.51 2k28A16 ARG 20 HB2 -0.06 0.17 0.06 -0.04 1.90 2.03 2k28A16 ARG 20 HB3 -0.05 -0.03 -0.09 -0.04 1.80 1.59 2k28A16 ARG 20 HG2 -0.03 0.18 -0.37 -0.04 1.67 1.40 2k28A16 ARG 20 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2k28A16 ARG 20 HD2 -0.03 0.14 -0.02 -0.04 3.22 3.27 2k28A16 ARG 20 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.11 2k28A16 VAL 21 H -0.07 0.17 0.17 -0.55 8.24 7.96 2k28A16 VAL 21 HA -0.14 0.38 1.11 -0.75 4.13 4.73 2k28A16 VAL 21 HB -0.08 0.00 0.07 -0.04 2.12 2.08 2k28A16 VAL 21 HG13 -0.08 -0.05 0.14 -0.04 0.97 0.94 2k28A16 VAL 21 HG23 -0.37 0.02 -0.06 -0.04 0.95 0.51 2k28A16 GLU 22 H -0.23 0.55 0.31 -0.55 8.60 8.68 2k28A16 GLU 22 HA -0.18 0.04 0.71 -0.75 4.29 4.09 2k28A16 GLU 22 HB2 0.15 -0.02 -0.20 -0.04 2.09 1.99 2k28A16 GLU 22 HB3 -0.03 0.03 -0.23 -0.04 1.99 1.71 2k28A16 GLU 22 HG2 -0.14 0.04 -0.12 -0.04 2.34 2.08 2k28A16 GLU 22 HG3 -0.10 -0.03 -0.19 -0.04 2.34 1.99 2k28A16 TYR 23 H 0.19 0.45 0.08 -0.55 8.29 8.46 2k28A16 TYR 23 HA 0.27 0.32 0.96 -0.75 4.56 5.35 2k28A16 TYR 23 HB2 0.02 0.13 0.04 -0.04 3.06 3.21 2k28A16 TYR 23 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.95 2k28A16 TYR 23 HD2 0.07 0.15 -0.10 -0.04 7.15 7.23 2k28A16 TYR 23 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 2k28A16 LEU 24 H 0.03 0.38 0.20 -0.55 8.37 8.43 2k28A16 LEU 24 HA -0.75 0.20 0.64 -0.75 4.35 3.69 2k28A16 LEU 24 HB2 -1.73 0.02 0.02 -0.04 1.64 -0.08 2k28A16 LEU 24 HB3 -0.42 -0.27 0.23 -0.04 1.64 1.14 2k28A16 LEU 24 HG -0.40 -0.01 -0.25 -0.04 1.64 0.94 2k28A16 LEU 24 HD13 -1.04 0.10 -0.32 -0.04 0.93 -0.38 2k28A16 LEU 24 HD23 -0.30 0.03 -0.09 -0.04 0.89 0.50 2k28A16 VAL 25 H -0.22 0.60 0.37 -0.55 8.24 8.43 2k28A16 VAL 25 HA -0.26 0.13 0.72 -0.75 4.13 3.96 2k28A16 VAL 25 HB -0.76 -0.02 -0.03 -0.04 2.12 1.28 2k28A16 VAL 25 HG13 -0.14 0.02 -0.00 -0.04 0.97 0.81 2k28A16 VAL 25 HG23 -0.08 0.03 0.11 -0.04 0.95 0.97 2k28A16 LYS 26 H -0.23 0.53 0.33 -0.55 8.42 8.51 2k28A16 LYS 26 HA -0.06 0.09 0.54 -0.75 4.32 4.14 2k28A16 LYS 26 HB2 -0.08 0.00 0.00 -0.04 1.87 1.76 2k28A16 LYS 26 HB3 -0.11 -0.24 0.23 -0.04 1.79 1.63 2k28A16 LYS 26 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 2k28A16 LYS 26 HG3 0.02 0.05 -0.22 -0.04 1.46 1.27 2k28A16 LYS 26 HD2 0.08 0.15 -0.00 -0.04 1.69 1.88 2k28A16 LYS 26 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.54 2k28A16 LYS 26 HE2 0.09 -0.11 0.03 -0.04 2.99 2.95 2k28A16 LYS 26 HE3 0.04 -0.08 -0.04 -0.04 2.99 2.87 2k28A16 TRP 27 H 0.23 0.22 0.17 -0.55 7.97 8.04 2k28A16 TRP 27 HA 0.12 0.12 0.86 -0.75 4.62 4.96 2k28A16 TRP 27 HB2 0.27 0.03 0.07 -0.04 3.23 3.57 2k28A16 TRP 27 HB3 0.35 0.05 0.07 -0.04 3.23 3.66 2k28A16 TRP 27 HD1 -0.06 0.03 0.11 -0.04 7.22 7.26 2k28A16 TRP 27 HE1 -0.06 -0.05 0.01 -0.04 10.20 10.06 2k28A16 TRP 27 HE3 0.17 0.08 -0.13 -0.04 7.59 7.68 2k28A16 TRP 27 HZ2 0.02 0.00 -0.04 -0.04 7.44 7.38 2k28A16 TRP 27 HZ3 0.24 -0.05 -0.34 -0.04 7.13 6.94 2k28A16 TRP 27 HH2 0.19 0.02 -0.08 -0.04 7.19 7.27 2k28A16 ARG 28 H 0.45 0.32 0.22 -0.55 8.46 8.90 2k28A16 ARG 28 HA 0.13 0.01 0.53 -0.75 4.34 4.26 2k28A16 ARG 28 HB2 0.19 0.10 0.22 -0.04 1.90 2.36 2k28A16 ARG 28 HB3 0.09 -0.02 0.06 -0.04 1.80 1.89 2k28A16 ARG 28 HG2 0.08 -0.08 -0.05 -0.04 1.67 1.58 2k28A16 ARG 28 HG3 0.17 0.29 0.05 -0.04 1.67 2.14 2k28A16 ARG 28 HD2 0.06 -0.01 -0.08 -0.04 3.22 3.15 2k28A16 ARG 28 HD3 0.10 0.10 0.04 -0.04 3.22 3.41 2k28A16 GLY 29 H 0.04 0.15 0.10 -0.55 8.43 8.17 2k28A16 GLY 29 HA2 -0.13 -0.03 0.34 -0.51 4.01 3.68 2k28A16 GLY 29 HA3 -0.30 0.19 0.64 -0.51 4.01 4.03 2k28A16 TRP 30 H 0.21 0.20 -0.89 -0.55 7.97 6.95 2k28A16 TRP 30 HA 0.07 0.03 0.63 -0.75 4.62 4.60 2k28A16 TRP 30 HB2 0.25 -0.08 -0.03 -0.04 3.23 3.33 2k28A16 TRP 30 HB3 0.19 0.12 -0.06 -0.04 3.23 3.45 2k28A16 TRP 30 HD1 0.11 -0.02 -0.10 -0.04 7.22 7.17 2k28A16 TRP 30 HE1 -0.12 0.01 -0.02 -0.04 10.20 10.03 2k28A16 TRP 30 HE3 -0.21 -0.04 0.04 -0.04 7.59 7.34 2k28A16 TRP 30 HZ2 -0.15 -0.01 -0.01 -0.04 7.44 7.23 2k28A16 TRP 30 HZ3 -0.36 -0.03 0.01 -0.04 7.13 6.70 2k28A16 TRP 30 HH2 -0.15 -0.03 -0.01 -0.04 7.19 6.96 2k28A16 SER 31 H 0.48 0.11 0.15 -0.55 8.46 8.65 2k28A16 SER 31 HA 0.16 0.16 0.47 -0.75 4.49 4.53 2k28A16 SER 31 HB2 0.28 -0.08 0.09 -0.04 3.95 4.20 2k28A16 SER 31 HB3 0.11 0.03 0.13 -0.04 3.93 4.15 2k28A16 PRO 32 HA -0.00 0.08 0.27 -0.51 4.44 4.28 2k28A16 PRO 32 HB2 -0.04 0.06 -0.05 -0.04 2.28 2.21 2k28A16 PRO 32 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 2k28A16 PRO 32 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 2k28A16 PRO 32 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2k28A16 PRO 32 HD2 0.05 0.07 0.22 -0.04 3.68 3.99 2k28A16 PRO 32 HD3 0.04 0.17 0.15 -0.04 3.65 3.97 2k28A16 LYS 33 H -0.05 0.05 -0.39 -0.55 8.42 7.49 2k28A16 LYS 33 HA -0.09 0.13 0.49 -0.75 4.32 4.10 2k28A16 LYS 33 HB2 -0.25 0.04 0.04 -0.04 1.87 1.67 2k28A16 LYS 33 HB3 -0.14 -0.01 0.04 -0.04 1.79 1.65 2k28A16 LYS 33 HG2 -0.25 -0.11 -0.04 -0.04 1.46 1.02 2k28A16 LYS 33 HG3 -1.17 0.07 -0.19 -0.04 1.46 0.13 2k28A16 LYS 33 HD2 -0.29 0.00 -0.02 -0.04 1.69 1.34 2k28A16 LYS 33 HD3 -0.33 0.03 -0.04 -0.04 1.68 1.30 2k28A16 LYS 33 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.86 2k28A16 LYS 33 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2k28A16 TYR 34 H 0.04 0.23 -0.30 -0.55 8.29 7.71 2k28A16 TYR 34 HA 0.03 0.14 0.68 -0.75 4.56 4.65 2k28A16 TYR 34 HB2 0.39 -0.01 0.07 -0.04 3.06 3.48 2k28A16 TYR 34 HB3 0.33 0.00 0.17 -0.04 2.98 3.44 2k28A16 TYR 34 HD2 0.16 -0.08 0.06 -0.04 7.15 7.25 2k28A16 TYR 34 HE2 0.09 0.01 -0.00 -0.04 6.85 6.90 2k28A16 ASN 35 H 0.04 0.20 -0.65 -0.55 8.53 7.57 2k28A16 ASN 35 HA 0.20 0.14 0.82 -0.75 4.76 5.16 2k28A16 ASN 35 HB2 -0.04 0.08 -0.03 -0.04 2.88 2.85 2k28A16 ASN 35 HB3 -0.01 0.20 0.05 -0.04 2.79 3.00 2k28A16 ASN 35 HD21 0.50 0.17 -0.06 -0.04 7.03 7.59 2k28A16 ASN 35 HD22 0.51 0.10 -0.11 -0.04 7.74 8.20 2k28A16 THR 36 H 0.07 0.26 0.20 -0.55 8.28 8.26 2k28A16 THR 36 HA -0.10 0.18 0.80 -0.75 4.39 4.52 2k28A16 THR 36 HB 0.03 0.06 -0.17 -0.04 4.32 4.20 2k28A16 THR 36 HG23 0.19 0.00 -0.09 -0.04 1.22 1.28 2k28A16 TRP 37 H 0.22 0.15 0.13 -0.55 7.97 7.93 2k28A16 TRP 37 HA 0.05 0.20 0.71 -0.75 4.62 4.82 2k28A16 TRP 37 HB2 0.02 0.01 0.08 -0.04 3.23 3.29 2k28A16 TRP 37 HB3 0.01 -0.03 -0.12 -0.04 3.23 3.04 2k28A16 TRP 37 HD1 0.02 0.02 0.02 -0.04 7.22 7.23 2k28A16 TRP 37 HE1 0.01 0.05 -0.06 -0.04 10.20 10.16 2k28A16 TRP 37 HE3 0.02 -0.03 -0.55 -0.04 7.59 6.99 2k28A16 TRP 37 HZ2 0.02 0.04 -0.10 -0.04 7.44 7.36 2k28A16 TRP 37 HZ3 0.05 0.01 -0.38 -0.04 7.13 6.76 2k28A16 TRP 37 HH2 0.03 0.00 -0.14 -0.04 7.19 7.04 2k28A16 GLU 38 H 0.18 0.74 0.39 -0.55 8.60 9.35 2k28A16 GLU 38 HA 0.13 0.15 0.68 -0.75 4.29 4.49 2k28A16 GLU 38 HB2 0.07 -0.01 0.10 -0.04 2.09 2.21 2k28A16 GLU 38 HB3 0.10 0.01 0.05 -0.04 1.99 2.11 2k28A16 GLU 38 HG2 0.13 0.06 0.03 -0.04 2.34 2.52 2k28A16 GLU 38 HG3 0.15 -0.04 -0.33 -0.04 2.34 2.07 2k28A16 PRO 39 HA -0.05 0.13 0.66 -0.51 4.44 4.67 2k28A16 PRO 39 HB2 0.00 -0.15 0.18 -0.04 2.28 2.28 2k28A16 PRO 39 HB3 -0.01 0.13 0.18 -0.04 2.02 2.27 2k28A16 PRO 39 HG2 0.04 -0.04 0.01 -0.04 2.03 2.00 2k28A16 PRO 39 HG3 0.02 0.10 0.06 -0.04 2.03 2.18 2k28A16 PRO 39 HD2 0.07 0.14 0.21 -0.04 3.68 4.05 2k28A16 PRO 39 HD3 0.06 0.17 0.10 -0.04 3.65 3.94 2k28A16 GLU 40 H -0.05 0.41 0.22 -0.55 8.60 8.63 2k28A16 GLU 40 HA 0.27 0.11 0.43 -0.75 4.29 4.35 2k28A16 GLU 40 HB2 0.05 0.02 0.10 -0.04 2.09 2.23 2k28A16 GLU 40 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 2k28A16 GLU 40 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 2k28A16 GLU 40 HG3 0.02 0.04 -0.12 -0.04 2.34 2.24 2k28A16 GLU 41 H 0.02 0.08 -0.13 -0.55 8.60 8.03 2k28A16 GLU 41 HA 0.02 0.13 0.41 -0.75 4.29 4.10 2k28A16 GLU 41 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2k28A16 GLU 41 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2k28A16 GLU 41 HG2 0.02 -0.12 0.01 -0.04 2.34 2.21 2k28A16 GLU 41 HG3 0.03 0.07 -0.20 -0.04 2.34 2.19 2k28A16 ASN 42 H 0.06 0.21 -0.74 -0.55 8.53 7.51 2k28A16 ASN 42 HA 0.05 0.14 0.65 -0.75 4.76 4.84 2k28A16 ASN 42 HB2 0.08 0.16 -0.10 -0.04 2.88 2.97 2k28A16 ASN 42 HB3 0.08 -0.02 0.08 -0.04 2.79 2.89 2k28A16 ASN 42 HD21 0.09 0.01 0.05 -0.04 7.03 7.14 2k28A16 ASN 42 HD22 0.07 0.00 0.01 -0.04 7.74 7.78 2k28A16 ILE 43 H 0.04 0.35 -0.42 -0.55 8.25 7.67 2k28A16 ILE 43 HA -0.03 0.09 0.78 -0.75 4.18 4.26 2k28A16 ILE 43 HB -0.01 0.12 0.24 -0.04 1.89 2.20 2k28A16 ILE 43 HG12 0.16 0.23 -0.13 -0.04 1.49 1.70 2k28A16 ILE 43 HG13 -0.01 -0.07 -0.09 -0.04 1.21 1.00 2k28A16 ILE 43 HG23 -0.16 -0.04 -0.07 -0.04 0.93 0.62 2k28A16 ILE 43 HD13 -0.04 0.02 -0.15 -0.04 0.88 0.67 2k28A16 LEU 44 H -0.01 0.28 -0.16 -0.55 8.37 7.92 2k28A16 LEU 44 HA -0.01 0.16 0.70 -0.75 4.35 4.44 2k28A16 LEU 44 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2k28A16 LEU 44 HB3 0.00 -0.02 0.13 -0.04 1.64 1.72 2k28A16 LEU 44 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 2k28A16 LEU 44 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 2k28A16 LEU 44 HD23 0.02 -0.00 -0.40 -0.04 0.89 0.46 2k28A16 ASP 45 H -0.04 0.26 -0.29 -0.55 8.40 7.78 2k28A16 ASP 45 HA -0.03 0.17 0.49 -0.75 4.63 4.51 2k28A16 ASP 45 HB2 -0.04 0.24 -0.11 -0.04 2.71 2.76 2k28A16 ASP 45 HB3 -0.07 -0.08 -0.08 -0.04 2.70 2.44 2k28A16 PRO 46 HA -0.03 0.11 0.34 -0.51 4.44 4.35 2k28A16 PRO 46 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 2k28A16 PRO 46 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2k28A16 PRO 46 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2k28A16 PRO 46 HG3 -0.01 0.11 0.07 -0.04 2.03 2.15 2k28A16 PRO 46 HD2 -0.02 0.15 0.21 -0.04 3.68 3.97 2k28A16 PRO 46 HD3 -0.02 0.19 0.12 -0.04 3.65 3.90 2k28A16 ARG 47 H -0.03 0.19 -0.14 -0.55 8.46 7.92 2k28A16 ARG 47 HA -0.02 0.08 0.37 -0.75 4.34 4.01 2k28A16 ARG 47 HB2 -0.04 0.03 0.01 -0.04 1.90 1.86 2k28A16 ARG 47 HB3 -0.03 0.11 0.04 -0.04 1.80 1.88 2k28A16 ARG 47 HG2 -0.02 0.03 0.04 -0.04 1.67 1.68 2k28A16 ARG 47 HG3 -0.02 -0.09 0.06 -0.04 1.67 1.58 2k28A16 ARG 47 HD2 -0.01 0.01 0.03 -0.04 3.22 3.20 2k28A16 ARG 47 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 2k28A16 LEU 48 H -0.06 0.16 -0.39 -0.55 8.37 7.53 2k28A16 LEU 48 HA -0.09 -0.01 0.40 -0.75 4.35 3.91 2k28A16 LEU 48 HB2 -0.13 0.15 -0.02 -0.04 1.64 1.60 2k28A16 LEU 48 HB3 -0.16 0.01 -0.12 -0.04 1.64 1.32 2k28A16 LEU 48 HG -0.09 -0.05 -0.12 -0.04 1.64 1.33 2k28A16 LEU 48 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.66 2k28A16 LEU 48 HD23 -0.13 0.03 -0.48 -0.04 0.89 0.27 2k28A16 LEU 49 H -0.06 0.24 -0.26 -0.55 8.37 7.75 2k28A16 LEU 49 HA -0.04 0.05 0.44 -0.75 4.35 4.05 2k28A16 LEU 49 HB2 -0.02 0.15 0.13 -0.04 1.64 1.86 2k28A16 LEU 49 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 2k28A16 LEU 49 HG -0.10 0.08 0.02 -0.04 1.64 1.61 2k28A16 LEU 49 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 2k28A16 LEU 49 HD23 -0.27 0.01 -0.04 -0.04 0.89 0.55 2k28A16 ILE 50 H -0.00 0.39 -0.16 -0.55 8.25 7.92 2k28A16 ILE 50 HA 0.02 0.06 0.52 -0.75 4.18 4.03 2k28A16 ILE 50 HB -0.01 0.12 0.17 -0.04 1.89 2.14 2k28A16 ILE 50 HG12 0.00 -0.02 0.01 -0.04 1.49 1.45 2k28A16 ILE 50 HG13 -0.00 0.24 0.04 -0.04 1.21 1.44 2k28A16 ILE 50 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2k28A16 ILE 50 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 2k28A16 ALA 51 H -0.01 0.46 -0.12 -0.55 8.40 8.19 2k28A16 ALA 51 HA -0.01 0.05 0.48 -0.75 4.34 4.10 2k28A16 ALA 51 HB3 -0.03 0.08 0.24 -0.04 1.41 1.67 2k28A16 PHE 52 H 0.08 0.42 -0.19 -0.55 8.34 8.10 2k28A16 PHE 52 HA -0.06 0.03 0.33 -0.75 4.62 4.16 2k28A16 PHE 52 HB2 -0.30 -0.02 0.07 -0.04 3.15 2.86 2k28A16 PHE 52 HB3 -0.14 0.07 0.22 -0.04 3.06 3.16 2k28A16 PHE 52 HD2 0.01 0.05 -0.05 -0.04 7.28 7.25 2k28A16 PHE 52 HE2 0.13 -0.01 -0.07 -0.04 7.38 7.38 2k28A16 PHE 52 HZ 0.09 -0.01 -0.06 -0.04 7.32 7.29 2k28A16 GLN 53 H 0.05 0.50 -0.22 -0.55 8.47 8.26 2k28A16 GLN 53 HA -0.30 0.01 0.33 -0.75 4.36 3.64 2k28A16 GLN 53 HB2 -0.01 0.16 0.17 -0.04 2.15 2.42 2k28A16 GLN 53 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 2k28A16 GLN 53 HG2 0.06 -0.06 0.03 -0.04 2.40 2.39 2k28A16 GLN 53 HG3 0.16 0.24 0.11 -0.04 2.39 2.87 2k28A16 GLN 53 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2k28A16 GLN 53 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2k28A16 ASN 54 H -0.06 0.37 -0.34 -0.55 8.53 7.95 2k28A16 ASN 54 HA -0.06 0.05 0.51 -0.75 4.76 4.51 2k28A16 ASN 54 HB2 -0.03 0.15 0.19 -0.04 2.88 3.14 2k28A16 ASN 54 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.71 2k28A16 ASN 54 HD21 -0.02 0.48 0.10 -0.04 7.03 7.55 2k28A16 ASN 54 HD22 -0.02 -0.09 -0.02 -0.04 7.74 7.58 2k28A16 ARG 55 H -0.09 0.45 -0.09 -0.55 8.46 8.18 2k28A16 ARG 55 HA -0.03 0.02 0.39 -0.75 4.34 3.97 2k28A16 ARG 55 HB2 -0.07 0.06 0.13 -0.04 1.90 1.98 2k28A16 ARG 55 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 2k28A16 ARG 55 HG2 -0.01 0.30 -0.04 -0.04 1.67 1.89 2k28A16 ARG 55 HG3 0.05 -0.12 -0.29 -0.04 1.67 1.26 2k28A16 ARG 55 HD2 0.02 0.13 0.06 -0.04 3.22 3.39 2k28A16 ARG 55 HD3 -0.01 -0.10 0.03 -0.04 3.22 3.11 2k28A16 GLU 56 H -0.26 0.50 -0.22 -0.55 8.60 8.08 2k28A16 GLU 56 HA -0.10 0.07 0.38 -0.75 4.29 3.89 2k28A16 GLU 56 HB2 -0.37 0.08 0.03 -0.04 2.09 1.78 2k28A16 GLU 56 HB3 -0.17 -0.06 0.12 -0.04 1.99 1.83 2k28A16 GLU 56 HG2 -0.74 0.23 0.02 -0.04 2.34 1.81 2k28A16 GLU 56 HG3 -0.62 -0.08 -0.04 -0.04 2.34 1.55 2k28A16 ARG 57 H -0.09 0.19 -0.75 -0.55 8.46 7.26 2k28A16 ARG 57 HA -0.05 0.09 0.77 -0.75 4.34 4.40 2k28A16 ARG 57 HB2 -0.06 0.04 0.04 -0.04 1.90 1.88 2k28A16 ARG 57 HB3 -0.05 0.07 0.13 -0.04 1.80 1.92 2k28A16 ARG 57 HG2 -0.03 -0.06 0.01 -0.04 1.67 1.55 2k28A16 ARG 57 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.54 2k28A16 ARG 57 HD2 -0.03 0.06 0.15 -0.04 3.22 3.36 2k28A16 ARG 57 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.18 2k28A16 GLN 58 H -0.04 0.24 0.03 -0.55 8.47 8.15 2k28A16 GLN 58 HA -0.02 -0.05 0.47 -0.75 4.36 4.01 2k28A16 GLN 58 HB2 -0.02 0.07 0.18 -0.04 2.15 2.34 2k28A16 GLN 58 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 2k28A16 GLN 58 HG2 -0.03 0.23 0.03 -0.04 2.40 2.59 2k28A16 GLN 58 HG3 -0.02 -0.06 -0.03 -0.04 2.39 2.24 2k28A16 GLN 58 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2k28A16 GLN 58 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2k28A16 GLU 59 H -0.01 0.06 0.20 -0.55 8.60 8.31 2k28A16 GLU 59 HA -0.00 0.09 0.56 -0.75 4.29 4.18 2k28A16 GLU 59 HB2 -0.00 0.06 0.11 -0.04 2.09 2.21 2k28A16 GLU 59 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.07 2k28A16 GLU 59 HG2 0.00 -0.07 -0.15 -0.04 2.34 2.08 2k28A16 GLU 59 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 2k28A16 GLN 60 H 0.00 0.12 0.08 -0.55 8.47 8.13 2k28A16 GLN 60 HA 0.01 0.21 0.54 -0.75 4.36 4.36 2k28A16 GLN 60 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 2k28A16 GLN 60 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 2k28A16 GLN 60 HG2 0.01 0.00 0.11 -0.04 2.40 2.48 2k28A16 GLN 60 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 2k28A16 GLN 60 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 2k28A16 GLN 60 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67