============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 11 0.900 76.044 7.997 -14.410 -99.200 -91.000 HIS 13 0.900 74.210 11.563 -3.650 -99.200 -91.000 PHE 15 1.000 69.242 5.420 -2.556 -99.200 -91.000 TRP 37 1.040 33.606 4.365 2.163 -99.200 -91.000 TRP6 37 1.020 32.995 5.791 0.401 -99.200 -91.000 TYR 40 0.840 26.904 0.813 3.485 -99.200 -91.000 HIS 51 0.900 -1.379 -0.335 -2.554 -99.200 -91.000 HIS 57 0.900 -14.115 -4.680 3.245 -99.200 -91.000 PHE 61 1.000 -25.573 -15.054 8.889 -99.200 -91.000 HIS 66 0.900 -32.838 -21.277 14.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kkdA13 ARG 1 H -0.00 0.00 0.17 -0.55 8.46 8.07 1kkdA13 ARG 1 HA -0.00 -0.05 0.17 -0.75 4.34 3.71 1kkdA13 ARG 1 HB2 -0.00 -0.01 0.02 -0.04 1.90 1.87 1kkdA13 ARG 1 HB3 -0.00 -0.01 -0.14 -0.04 1.80 1.61 1kkdA13 ARG 1 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.66 1kkdA13 ARG 1 HG3 -0.00 0.00 0.05 -0.04 1.67 1.67 1kkdA13 ARG 1 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 1kkdA13 ARG 1 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1kkdA13 LYS 2 H -0.00 0.27 0.12 -0.55 8.42 8.25 1kkdA13 LYS 2 HA -0.00 0.13 0.62 -0.75 4.32 4.32 1kkdA13 LYS 2 HB2 -0.00 -0.01 -0.30 -0.04 1.87 1.52 1kkdA13 LYS 2 HB3 -0.00 -0.03 -0.07 -0.04 1.79 1.65 1kkdA13 LYS 2 HG2 -0.00 -0.01 0.13 -0.04 1.46 1.54 1kkdA13 LYS 2 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 1kkdA13 LYS 2 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.57 1kkdA13 LYS 2 HD3 -0.00 -0.05 -0.12 -0.04 1.68 1.46 1kkdA13 LYS 2 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1kkdA13 LYS 2 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1kkdA13 LEU 3 H -0.00 0.30 0.09 -0.55 8.37 8.21 1kkdA13 LEU 3 HA -0.01 0.06 0.70 -0.75 4.35 4.35 1kkdA13 LEU 3 HB2 -0.01 0.05 -0.21 -0.04 1.64 1.44 1kkdA13 LEU 3 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1kkdA13 LEU 3 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 1kkdA13 LEU 3 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1kkdA13 LEU 3 HD23 -0.01 0.02 -0.30 -0.04 0.89 0.57 1kkdA13 GLU 4 H -0.01 0.04 0.09 -0.55 8.60 8.18 1kkdA13 GLU 4 HA -0.01 0.27 0.98 -0.75 4.29 4.78 1kkdA13 GLU 4 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.07 1kkdA13 GLU 4 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1kkdA13 GLU 4 HG2 -0.00 -0.03 -0.35 -0.04 2.34 1.92 1kkdA13 GLU 4 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 1kkdA13 LEU 5 H -0.01 0.01 0.12 -0.55 8.37 7.94 1kkdA13 LEU 5 HA -0.01 0.03 0.36 -0.75 4.35 3.97 1kkdA13 LEU 5 HB2 -0.01 -0.07 0.17 -0.04 1.64 1.68 1kkdA13 LEU 5 HB3 -0.01 0.03 0.02 -0.04 1.64 1.63 1kkdA13 LEU 5 HG -0.01 0.05 0.04 -0.04 1.64 1.68 1kkdA13 LEU 5 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1kkdA13 LEU 5 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1kkdA13 THR 6 H -0.01 0.07 0.20 -0.55 8.28 7.99 1kkdA13 THR 6 HA -0.01 0.03 0.50 -0.75 4.39 4.15 1kkdA13 THR 6 HB -0.01 0.05 0.12 -0.04 4.32 4.44 1kkdA13 THR 6 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.12 1kkdA13 LYS 7 H -0.02 0.13 0.13 -0.55 8.42 8.10 1kkdA13 LYS 7 HA -0.03 0.03 0.40 -0.75 4.32 3.96 1kkdA13 LYS 7 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.79 1kkdA13 LYS 7 HB3 -0.03 0.06 0.10 -0.04 1.79 1.88 1kkdA13 LYS 7 HG2 -0.02 0.03 0.06 -0.04 1.46 1.49 1kkdA13 LYS 7 HG3 -0.03 -0.02 0.16 -0.04 1.46 1.53 1kkdA13 LYS 7 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.65 1kkdA13 LYS 7 HD3 -0.07 -0.05 -0.20 -0.04 1.68 1.33 1kkdA13 LYS 7 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1kkdA13 LYS 7 HE3 -0.03 0.03 0.00 -0.04 2.99 2.96 1kkdA13 ALA 8 H -0.05 0.13 0.17 -0.55 8.40 8.11 1kkdA13 ALA 8 HA -0.06 0.06 0.40 -0.75 4.34 3.98 1kkdA13 ALA 8 HB3 -0.13 -0.04 0.00 -0.04 1.41 1.20 1kkdA13 GLU 9 H -0.09 0.09 0.30 -0.55 8.60 8.35 1kkdA13 GLU 9 HA -0.02 -0.01 0.32 -0.75 4.29 3.84 1kkdA13 GLU 9 HB2 -0.02 0.11 -0.73 -0.04 2.09 1.40 1kkdA13 GLU 9 HB3 -0.01 0.01 0.16 -0.04 1.99 2.10 1kkdA13 GLU 9 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 1kkdA13 GLU 9 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.20 1kkdA13 LYS 10 H -0.04 -0.25 -0.31 -0.55 8.42 7.27 1kkdA13 LYS 10 HA 0.02 0.23 0.91 -0.75 4.32 4.73 1kkdA13 LYS 10 HB2 0.02 0.14 -0.04 -0.04 1.87 1.94 1kkdA13 LYS 10 HB3 -0.00 0.05 -0.08 -0.04 1.79 1.71 1kkdA13 LYS 10 HG2 -0.02 0.08 -0.28 -0.04 1.46 1.21 1kkdA13 LYS 10 HG3 -0.00 -0.18 -0.03 -0.04 1.46 1.21 1kkdA13 LYS 10 HD2 -0.00 0.04 -0.04 -0.04 1.69 1.64 1kkdA13 LYS 10 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 1kkdA13 LYS 10 HE2 0.08 -0.11 -0.05 -0.04 2.99 2.88 1kkdA13 LYS 10 HE3 0.07 0.21 -0.12 -0.04 2.99 3.11 1kkdA13 HIS 11 H -0.03 -0.17 0.03 -0.55 8.41 7.70 1kkdA13 HIS 11 HA 0.03 -0.06 0.29 -0.75 4.63 4.14 1kkdA13 HIS 11 HB2 0.01 0.13 -0.56 -0.04 3.26 2.80 1kkdA13 HIS 11 HB3 0.02 0.06 0.08 -0.04 3.20 3.32 1kkdA13 HIS 11 HD2 0.02 -0.10 0.08 -0.04 6.97 6.93 1kkdA13 HIS 11 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 1kkdA13 VAL 12 H 0.27 0.06 0.08 -0.55 8.24 8.09 1kkdA13 VAL 12 HA 0.13 -0.08 0.33 -0.75 4.13 3.75 1kkdA13 VAL 12 HB 0.09 0.03 -0.05 -0.04 2.12 2.15 1kkdA13 VAL 12 HG13 0.05 -0.00 0.01 -0.04 0.97 0.99 1kkdA13 VAL 12 HG23 0.09 0.06 -0.28 -0.04 0.95 0.78 1kkdA13 HIS 13 H 0.20 -0.01 -0.06 -0.55 8.41 8.00 1kkdA13 HIS 13 HA 0.10 0.20 0.38 -0.75 4.63 4.56 1kkdA13 HIS 13 HB2 0.05 -0.02 0.02 -0.04 3.26 3.27 1kkdA13 HIS 13 HB3 0.05 -0.10 0.12 -0.04 3.20 3.24 1kkdA13 HIS 13 HD2 0.11 0.06 -0.01 -0.04 6.97 7.08 1kkdA13 HIS 13 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1kkdA13 ASN 14 H 0.00 0.01 -0.02 -0.55 8.53 7.98 1kkdA13 ASN 14 HA -0.29 0.13 0.39 -0.75 4.76 4.24 1kkdA13 ASN 14 HB2 -0.05 -0.04 0.16 -0.04 2.88 2.91 1kkdA13 ASN 14 HB3 -0.12 -0.03 -0.00 -0.04 2.79 2.59 1kkdA13 ASN 14 HD21 -0.14 -0.02 -0.03 -0.04 7.03 6.80 1kkdA13 ASN 14 HD22 -0.11 0.03 -0.02 -0.04 7.74 7.59 1kkdA13 PHE 15 H 0.01 0.35 0.18 -0.55 8.34 8.33 1kkdA13 PHE 15 HA -0.01 0.05 0.73 -0.75 4.62 4.63 1kkdA13 PHE 15 HB2 -0.00 -0.04 0.01 -0.04 3.15 3.09 1kkdA13 PHE 15 HB3 0.01 0.20 0.01 -0.04 3.06 3.24 1kkdA13 PHE 15 HD2 -0.01 0.16 0.09 -0.04 7.28 7.48 1kkdA13 PHE 15 HE2 0.00 -0.03 0.04 -0.04 7.38 7.36 1kkdA13 PHE 15 HZ 0.00 -0.03 0.04 -0.04 7.32 7.29 1kkdA13 MET 16 H 0.00 0.15 0.07 -0.55 8.47 8.15 1kkdA13 MET 16 HA -0.05 -0.08 0.36 -0.75 4.52 3.99 1kkdA13 MET 16 HB2 0.00 0.17 0.08 -0.04 2.15 2.36 1kkdA13 MET 16 HB3 -0.01 -0.03 0.07 -0.04 2.03 2.01 1kkdA13 MET 16 HG2 0.04 -0.01 0.04 -0.04 2.63 2.66 1kkdA13 MET 16 HG3 0.15 -0.00 -0.27 -0.04 2.56 2.39 1kkdA13 MET 16 HE3 0.06 0.01 -0.02 -0.04 2.10 2.11 1kkdA13 MET 17 H -0.13 0.05 -0.08 -0.55 8.47 7.76 1kkdA13 MET 17 HA -0.27 0.15 0.22 -0.75 4.52 3.87 1kkdA13 MET 17 HB2 -0.09 -0.13 0.03 -0.04 2.15 1.93 1kkdA13 MET 17 HB3 -0.11 0.02 -0.11 -0.04 2.03 1.80 1kkdA13 MET 17 HG2 -0.18 0.06 -0.07 -0.04 2.63 2.39 1kkdA13 MET 17 HG3 -0.12 -0.03 -0.05 -0.04 2.56 2.33 1kkdA13 MET 17 HE3 -0.05 0.00 -0.01 -0.04 2.10 2.00 1kkdA13 ASP 18 H -0.08 -0.06 -0.27 -0.55 8.40 7.45 1kkdA13 ASP 18 HA -0.04 -0.09 0.26 -0.75 4.63 4.00 1kkdA13 ASP 18 HB2 -0.07 0.26 -0.29 -0.04 2.71 2.57 1kkdA13 ASP 18 HB3 -0.04 0.01 0.10 -0.04 2.70 2.73 1kkdA13 THR 19 H -0.04 -0.18 -0.06 -0.55 8.28 7.46 1kkdA13 THR 19 HA -0.03 0.12 0.40 -0.75 4.39 4.12 1kkdA13 THR 19 HB -0.05 0.44 -0.28 -0.04 4.32 4.38 1kkdA13 THR 19 HG23 -0.05 -0.03 -0.22 -0.04 1.22 0.88 1kkdA13 GLN 20 H -0.03 0.02 0.04 -0.55 8.47 7.96 1kkdA13 GLN 20 HA -0.02 0.15 0.42 -0.75 4.36 4.15 1kkdA13 GLN 20 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 1kkdA13 GLN 20 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.00 1kkdA13 GLN 20 HG2 -0.01 0.03 -0.11 -0.04 2.40 2.26 1kkdA13 GLN 20 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 1kkdA13 GLN 20 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.91 1kkdA13 GLN 20 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1kkdA13 LEU 21 H -0.02 0.03 -0.14 -0.55 8.37 7.69 1kkdA13 LEU 21 HA -0.01 0.22 0.81 -0.75 4.35 4.62 1kkdA13 LEU 21 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 1kkdA13 LEU 21 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1kkdA13 LEU 21 HG -0.01 -0.07 -0.44 -0.04 1.64 1.07 1kkdA13 LEU 21 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.85 1kkdA13 LEU 21 HD23 -0.01 0.06 0.02 -0.04 0.89 0.93 1kkdA13 THR 22 H -0.01 0.26 -0.21 -0.55 8.28 7.77 1kkdA13 THR 22 HA -0.01 0.02 0.38 -0.75 4.39 4.02 1kkdA13 THR 22 HB -0.01 0.09 -0.02 -0.04 4.32 4.35 1kkdA13 THR 22 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.03 1kkdA13 LYS 23 H -0.00 0.02 -0.06 -0.55 8.42 7.82 1kkdA13 LYS 23 HA 0.00 0.00 0.31 -0.75 4.32 3.88 1kkdA13 LYS 23 HB2 -0.00 -0.00 -0.30 -0.04 1.87 1.52 1kkdA13 LYS 23 HB3 -0.00 0.18 -0.10 -0.04 1.79 1.83 1kkdA13 LYS 23 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 1kkdA13 LYS 23 HG3 0.00 -0.19 0.04 -0.04 1.46 1.28 1kkdA13 LYS 23 HD2 0.00 -0.02 0.10 -0.04 1.69 1.73 1kkdA13 LYS 23 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 1kkdA13 LYS 23 HE2 0.01 -0.06 -0.19 -0.04 2.99 2.71 1kkdA13 LYS 23 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1kkdA13 ARG 24 H 0.00 0.15 0.16 -0.55 8.46 8.22 1kkdA13 ARG 24 HA 0.00 0.24 0.73 -0.75 4.34 4.55 1kkdA13 ARG 24 HB2 0.00 -0.03 -0.07 -0.04 1.90 1.76 1kkdA13 ARG 24 HB3 0.00 0.04 -0.08 -0.04 1.80 1.72 1kkdA13 ARG 24 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 1kkdA13 ARG 24 HG3 0.00 0.25 -0.35 -0.04 1.67 1.54 1kkdA13 ARG 24 HD2 0.00 0.02 -0.10 -0.04 3.22 3.10 1kkdA13 ARG 24 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 1kkdA13 VAL 25 H 0.00 0.25 0.11 -0.55 8.24 8.05 1kkdA13 VAL 25 HA 0.00 0.09 0.29 -0.75 4.13 3.76 1kkdA13 VAL 25 HB 0.00 0.04 0.01 -0.04 2.12 2.14 1kkdA13 VAL 25 HG13 0.01 0.01 -0.47 -0.04 0.97 0.47 1kkdA13 VAL 25 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 1kkdA13 LYS 26 H 0.00 0.04 -0.64 -0.55 8.42 7.27 1kkdA13 LYS 26 HA 0.00 0.02 0.21 -0.75 4.32 3.81 1kkdA13 LYS 26 HB2 0.00 -0.01 -0.30 -0.04 1.87 1.52 1kkdA13 LYS 26 HB3 0.00 0.01 0.22 -0.04 1.79 1.98 1kkdA13 LYS 26 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1kkdA13 LYS 26 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 1kkdA13 LYS 26 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1kkdA13 LYS 26 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1kkdA13 LYS 26 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1kkdA13 LYS 26 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1kkdA13 ASN 27 H 0.01 0.70 -0.16 -0.55 8.53 8.53 1kkdA13 ASN 27 HA 0.01 -0.00 0.40 -0.75 4.76 4.42 1kkdA13 ASN 27 HB2 0.02 0.00 -0.26 -0.04 2.88 2.59 1kkdA13 ASN 27 HB3 0.03 0.02 0.48 -0.04 2.79 3.28 1kkdA13 ASN 27 HD21 0.04 0.06 0.03 -0.04 7.03 7.12 1kkdA13 ASN 27 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1kkdA13 ALA 28 H 0.01 0.53 -0.55 -0.55 8.40 7.85 1kkdA13 ALA 28 HA 0.01 0.09 0.33 -0.75 4.34 4.02 1kkdA13 ALA 28 HB3 0.01 -0.03 -0.06 -0.04 1.41 1.28 1kkdA13 ALA 29 H 0.04 0.07 -0.52 -0.55 8.40 7.44 1kkdA13 ALA 29 HA 0.09 0.03 0.24 -0.75 4.34 3.95 1kkdA13 ALA 29 HB3 0.11 0.02 -0.06 -0.04 1.41 1.44 1kkdA13 ALA 30 H 0.05 0.25 -0.27 -0.55 8.40 7.88 1kkdA13 ALA 30 HA 0.06 0.08 0.30 -0.75 4.34 4.02 1kkdA13 ALA 30 HB3 0.03 0.06 0.10 -0.04 1.41 1.55 1kkdA13 ASN 31 H 0.11 0.22 0.29 -0.55 8.53 8.60 1kkdA13 ASN 31 HA 0.14 0.03 0.36 -0.75 4.76 4.54 1kkdA13 ASN 31 HB2 0.01 0.15 -0.17 -0.04 2.88 2.83 1kkdA13 ASN 31 HB3 -0.02 0.01 0.15 -0.04 2.79 2.90 1kkdA13 ASN 31 HD21 0.04 -0.20 -0.26 -0.04 7.03 6.57 1kkdA13 ASN 31 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1kkdA13 VAL 32 H 0.19 0.92 -0.78 -0.55 8.24 8.02 1kkdA13 VAL 32 HA 0.13 0.01 0.13 -0.75 4.13 3.64 1kkdA13 VAL 32 HB 0.52 0.10 0.07 -0.04 2.12 2.77 1kkdA13 VAL 32 HG13 -0.81 -0.02 -0.31 -0.04 0.97 -0.21 1kkdA13 VAL 32 HG23 -0.14 0.00 0.16 -0.04 0.95 0.93 1kkdA13 LEU 33 H 0.01 0.56 -0.88 -0.55 8.37 7.51 1kkdA13 LEU 33 HA -0.02 0.05 0.32 -0.75 4.35 3.95 1kkdA13 LEU 33 HB2 -0.01 -0.06 -0.19 -0.04 1.64 1.34 1kkdA13 LEU 33 HB3 -0.03 0.12 0.16 -0.04 1.64 1.84 1kkdA13 LEU 33 HG -0.02 0.01 0.01 -0.04 1.64 1.59 1kkdA13 LEU 33 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1kkdA13 LEU 33 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.67 1kkdA13 ARG 34 H -0.11 0.87 0.32 -0.55 8.46 8.99 1kkdA13 ARG 34 HA -0.10 0.10 0.46 -0.75 4.34 4.04 1kkdA13 ARG 34 HB2 -0.12 0.02 0.15 -0.04 1.90 1.91 1kkdA13 ARG 34 HB3 -0.23 -0.10 -0.03 -0.04 1.80 1.40 1kkdA13 ARG 34 HG2 -0.15 -0.04 -0.02 -0.04 1.67 1.42 1kkdA13 ARG 34 HG3 -0.11 0.05 0.11 -0.04 1.67 1.67 1kkdA13 ARG 34 HD2 -0.07 0.01 0.02 -0.04 3.22 3.15 1kkdA13 ARG 34 HD3 -0.08 -0.01 0.03 -0.04 3.22 3.12 1kkdA13 GLU 35 H -0.20 0.40 -0.45 -0.55 8.60 7.81 1kkdA13 GLU 35 HA -0.28 -0.06 0.24 -0.75 4.29 3.43 1kkdA13 GLU 35 HB2 -0.12 0.01 0.22 -0.04 2.09 2.16 1kkdA13 GLU 35 HB3 -0.08 -0.09 0.09 -0.04 1.99 1.86 1kkdA13 GLU 35 HG2 -0.05 -0.07 -0.10 -0.04 2.34 2.08 1kkdA13 GLU 35 HG3 -0.09 0.17 -0.57 -0.04 2.34 1.81 1kkdA13 THR 36 H -1.01 0.14 -0.07 -0.55 8.28 6.79 1kkdA13 THR 36 HA -0.39 0.23 0.55 -0.75 4.39 4.02 1kkdA13 THR 36 HB -0.68 0.04 0.04 -0.04 4.32 3.67 1kkdA13 THR 36 HG23 -0.40 0.02 -0.07 -0.04 1.22 0.73 1kkdA13 TRP 37 H -1.07 0.06 -0.14 -0.55 7.97 6.27 1kkdA13 TRP 37 HA -0.50 0.19 0.68 -0.75 4.62 4.23 1kkdA13 TRP 37 HB2 -0.24 0.06 -0.02 -0.04 3.23 2.99 1kkdA13 TRP 37 HB3 -0.30 0.06 0.08 -0.04 3.23 3.03 1kkdA13 TRP 37 HD1 -0.08 0.02 -0.03 -0.04 7.22 7.09 1kkdA13 TRP 37 HE1 -0.04 0.04 -0.01 -0.04 10.20 10.14 1kkdA13 TRP 37 HE3 -0.10 0.07 -0.14 -0.04 7.59 7.37 1kkdA13 TRP 37 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.40 1kkdA13 TRP 37 HZ3 -0.03 0.05 -0.04 -0.04 7.13 7.07 1kkdA13 TRP 37 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.16 1kkdA13 LEU 38 H -0.23 0.06 -0.63 -0.55 8.37 7.03 1kkdA13 LEU 38 HA -0.03 0.18 0.67 -0.75 4.35 4.43 1kkdA13 LEU 38 HB2 -0.09 0.19 0.07 -0.04 1.64 1.77 1kkdA13 LEU 38 HB3 -0.02 0.04 0.05 -0.04 1.64 1.67 1kkdA13 LEU 38 HG -0.01 0.05 0.01 -0.04 1.64 1.66 1kkdA13 LEU 38 HD13 0.05 0.03 -0.06 -0.04 0.93 0.90 1kkdA13 LEU 38 HD23 0.00 -0.08 -0.10 -0.04 0.89 0.68 1kkdA13 ILE 39 H -0.14 0.02 -0.26 -0.55 8.25 7.32 1kkdA13 ILE 39 HA 0.01 0.16 0.63 -0.75 4.18 4.22 1kkdA13 ILE 39 HB -0.02 -0.03 -0.07 -0.04 1.89 1.73 1kkdA13 ILE 39 HG12 -0.18 0.21 0.29 -0.04 1.49 1.78 1kkdA13 ILE 39 HG13 -0.10 0.01 0.12 -0.04 1.21 1.18 1kkdA13 ILE 39 HG23 -0.06 0.05 0.01 -0.04 0.93 0.90 1kkdA13 ILE 39 HD13 -0.10 -0.03 0.02 -0.04 0.88 0.72 1kkdA13 TYR 40 H -0.08 0.14 -0.19 -0.55 8.29 7.61 1kkdA13 TYR 40 HA 0.06 -0.01 0.31 -0.75 4.56 4.16 1kkdA13 TYR 40 HB2 0.04 0.10 -0.71 -0.04 3.06 2.44 1kkdA13 TYR 40 HB3 0.03 -0.04 0.11 -0.04 2.98 3.05 1kkdA13 TYR 40 HD2 0.07 -0.00 -0.07 -0.04 7.15 7.10 1kkdA13 TYR 40 HE2 0.08 -0.04 0.00 -0.04 6.85 6.85 1kkdA13 LYS 41 H 0.11 0.17 0.00 -0.55 8.42 8.15 1kkdA13 LYS 41 HA 0.07 0.18 0.91 -0.75 4.32 4.72 1kkdA13 LYS 41 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 1kkdA13 LYS 41 HB3 0.03 0.01 -0.05 -0.04 1.79 1.73 1kkdA13 LYS 41 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.34 1kkdA13 LYS 41 HG3 0.04 0.20 -0.20 -0.04 1.46 1.46 1kkdA13 LYS 41 HD2 0.01 0.09 -0.17 -0.04 1.69 1.58 1kkdA13 LYS 41 HD3 -0.00 -0.10 -0.24 -0.04 1.68 1.29 1kkdA13 LYS 41 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1kkdA13 LYS 41 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1kkdA13 ASN 42 H 0.05 0.09 0.01 -0.55 8.53 8.13 1kkdA13 ASN 42 HA 0.04 0.21 0.83 -0.75 4.76 5.09 1kkdA13 ASN 42 HB2 0.07 0.01 -0.21 -0.04 2.88 2.71 1kkdA13 ASN 42 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 1kkdA13 ASN 42 HD21 0.07 0.00 -0.03 -0.04 7.03 7.03 1kkdA13 ASN 42 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 1kkdA13 THR 43 H 0.02 0.21 0.10 -0.55 8.28 8.06 1kkdA13 THR 43 HA 0.01 0.12 0.70 -0.75 4.39 4.46 1kkdA13 THR 43 HB 0.00 0.11 -0.21 -0.04 4.32 4.18 1kkdA13 THR 43 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.21 1kkdA13 LYS 44 H 0.01 0.22 -0.04 -0.55 8.42 8.06 1kkdA13 LYS 44 HA 0.00 0.17 0.77 -0.75 4.32 4.50 1kkdA13 LYS 44 HB2 0.01 0.03 0.19 -0.04 1.87 2.05 1kkdA13 LYS 44 HB3 0.01 0.10 -0.06 -0.04 1.79 1.80 1kkdA13 LYS 44 HG2 0.01 -0.09 -0.07 -0.04 1.46 1.28 1kkdA13 LYS 44 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 1kkdA13 LYS 44 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 1kkdA13 LYS 44 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 1kkdA13 LYS 44 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1kkdA13 LYS 44 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1kkdA13 LEU 45 H 0.00 0.16 -0.15 -0.55 8.37 7.83 1kkdA13 LEU 45 HA 0.00 0.11 0.52 -0.75 4.35 4.23 1kkdA13 LEU 45 HB2 0.00 0.02 0.13 -0.04 1.64 1.75 1kkdA13 LEU 45 HB3 0.00 0.17 -0.00 -0.04 1.64 1.77 1kkdA13 LEU 45 HG 0.00 -0.12 -0.07 -0.04 1.64 1.41 1kkdA13 LEU 45 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 1kkdA13 LEU 45 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 1kkdA13 VAL 46 H -0.00 0.14 0.04 -0.55 8.24 7.87 1kkdA13 VAL 46 HA -0.00 0.06 0.42 -0.75 4.13 3.85 1kkdA13 VAL 46 HB -0.00 0.08 0.07 -0.04 2.12 2.23 1kkdA13 VAL 46 HG13 -0.00 -0.02 0.04 -0.04 0.97 0.94 1kkdA13 VAL 46 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1kkdA13 LYS 47 H 0.00 -0.06 -0.22 -0.55 8.42 7.60 1kkdA13 LYS 47 HA 0.00 -0.01 0.27 -0.75 4.32 3.83 1kkdA13 LYS 47 HB2 0.00 0.20 -0.51 -0.04 1.87 1.53 1kkdA13 LYS 47 HB3 0.01 0.01 -0.07 -0.04 1.79 1.69 1kkdA13 LYS 47 HG2 0.00 -0.06 -0.06 -0.04 1.46 1.30 1kkdA13 LYS 47 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 1kkdA13 LYS 47 HD2 0.00 -0.16 0.08 -0.04 1.69 1.57 1kkdA13 LYS 47 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1kkdA13 LYS 47 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1kkdA13 LYS 47 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1kkdA13 LYS 48 H 0.00 0.13 0.06 -0.55 8.42 8.06 1kkdA13 LYS 48 HA 0.00 0.11 0.74 -0.75 4.32 4.43 1kkdA13 LYS 48 HB2 0.00 0.08 0.13 -0.04 1.87 2.04 1kkdA13 LYS 48 HB3 0.00 -0.03 0.06 -0.04 1.79 1.79 1kkdA13 LYS 48 HG2 0.00 -0.07 0.12 -0.04 1.46 1.46 1kkdA13 LYS 48 HG3 0.00 0.03 0.18 -0.04 1.46 1.63 1kkdA13 LYS 48 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1kkdA13 LYS 48 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 1kkdA13 LYS 48 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1kkdA13 LYS 48 HE3 0.00 0.09 0.08 -0.04 2.99 3.12 1kkdA13 ILE 49 H 0.01 0.28 0.04 -0.55 8.25 8.04 1kkdA13 ILE 49 HA 0.02 0.07 0.27 -0.75 4.18 3.78 1kkdA13 ILE 49 HB 0.03 -0.12 0.09 -0.04 1.89 1.86 1kkdA13 ILE 49 HG12 0.01 0.06 0.03 -0.04 1.49 1.54 1kkdA13 ILE 49 HG13 0.01 -0.05 -0.04 -0.04 1.21 1.10 1kkdA13 ILE 49 HG23 0.01 0.04 0.05 -0.04 0.93 0.99 1kkdA13 ILE 49 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 1kkdA13 ASP 50 H 0.05 0.14 -0.04 -0.55 8.40 8.00 1kkdA13 ASP 50 HA 0.03 -0.01 0.43 -0.75 4.63 4.33 1kkdA13 ASP 50 HB2 0.01 0.23 -0.25 -0.04 2.71 2.65 1kkdA13 ASP 50 HB3 0.01 -0.00 0.14 -0.04 2.70 2.80 1kkdA13 HIS 51 H 0.10 0.02 0.03 -0.55 8.41 8.02 1kkdA13 HIS 51 HA -0.00 0.28 1.00 -0.75 4.63 5.15 1kkdA13 HIS 51 HB2 -0.00 -0.04 0.00 -0.04 3.26 3.18 1kkdA13 HIS 51 HB3 -0.00 -0.03 0.10 -0.04 3.20 3.23 1kkdA13 HIS 51 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1kkdA13 HIS 51 HE1 0.00 0.00 -0.02 -0.04 7.75 7.70 1kkdA13 ALA 52 H 0.11 0.05 -0.04 -0.55 8.40 7.98 1kkdA13 ALA 52 HA -0.00 0.02 0.36 -0.75 4.34 3.97 1kkdA13 ALA 52 HB3 0.02 0.09 0.02 -0.04 1.41 1.50 1kkdA13 LYS 53 H 0.01 0.10 -0.03 -0.55 8.42 7.94 1kkdA13 LYS 53 HA 0.02 0.29 0.98 -0.75 4.32 4.85 1kkdA13 LYS 53 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1kkdA13 LYS 53 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 1kkdA13 LYS 53 HG2 0.01 0.04 -0.00 -0.04 1.46 1.47 1kkdA13 LYS 53 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 1kkdA13 LYS 53 HD2 0.03 -0.01 -0.19 -0.04 1.69 1.48 1kkdA13 LYS 53 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1kkdA13 LYS 53 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1kkdA13 LYS 53 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1kkdA13 VAL 54 H -0.00 0.16 0.04 -0.55 8.24 7.89 1kkdA13 VAL 54 HA -0.00 0.26 0.91 -0.75 4.13 4.55 1kkdA13 VAL 54 HB -0.01 0.02 0.23 -0.04 2.12 2.32 1kkdA13 VAL 54 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.99 1kkdA13 VAL 54 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 1kkdA13 ARG 55 H -0.02 0.26 -0.35 -0.55 8.46 7.80 1kkdA13 ARG 55 HA -0.07 0.21 0.68 -0.75 4.34 4.40 1kkdA13 ARG 55 HB2 -0.15 0.07 0.10 -0.04 1.90 1.88 1kkdA13 ARG 55 HB3 -0.06 -0.05 -0.01 -0.04 1.80 1.63 1kkdA13 ARG 55 HG2 -0.02 -0.06 -0.11 -0.04 1.67 1.43 1kkdA13 ARG 55 HG3 -0.03 0.02 -0.08 -0.04 1.67 1.53 1kkdA13 ARG 55 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 1kkdA13 ARG 55 HD3 -0.07 0.03 0.02 -0.04 3.22 3.15 1kkdA13 LYS 56 H -0.04 0.28 -0.51 -0.55 8.42 7.60 1kkdA13 LYS 56 HA 0.00 0.03 0.32 -0.75 4.32 3.91 1kkdA13 LYS 56 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 1kkdA13 LYS 56 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 1kkdA13 LYS 56 HG2 0.01 0.03 -0.03 -0.04 1.46 1.42 1kkdA13 LYS 56 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.35 1kkdA13 LYS 56 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1kkdA13 LYS 56 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1kkdA13 LYS 56 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1kkdA13 LYS 56 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 1kkdA13 HIS 57 H 0.10 0.13 0.07 -0.55 8.41 8.17 1kkdA13 HIS 57 HA 0.00 0.16 0.63 -0.75 4.63 4.68 1kkdA13 HIS 57 HB2 0.01 -0.04 0.16 -0.04 3.26 3.35 1kkdA13 HIS 57 HB3 0.01 0.04 0.21 -0.04 3.20 3.41 1kkdA13 HIS 57 HD2 -0.00 -0.00 0.00 -0.04 6.97 6.93 1kkdA13 HIS 57 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1kkdA13 GLN 58 H 0.02 0.40 -0.41 -0.55 8.47 7.93 1kkdA13 GLN 58 HA 0.03 -0.02 0.26 -0.75 4.36 3.87 1kkdA13 GLN 58 HB2 0.06 -0.01 -0.25 -0.04 2.15 1.91 1kkdA13 GLN 58 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1kkdA13 GLN 58 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.35 1kkdA13 GLN 58 HG3 0.02 -0.00 0.03 -0.04 2.39 2.39 1kkdA13 GLN 58 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 1kkdA13 GLN 58 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1kkdA13 ARG 59 H 0.03 0.04 -0.07 -0.55 8.46 7.91 1kkdA13 ARG 59 HA 0.05 0.18 0.55 -0.75 4.34 4.37 1kkdA13 ARG 59 HB2 0.03 -0.09 0.12 -0.04 1.90 1.91 1kkdA13 ARG 59 HB3 0.03 0.04 0.05 -0.04 1.80 1.87 1kkdA13 ARG 59 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 1kkdA13 ARG 59 HG3 0.04 0.07 -0.04 -0.04 1.67 1.70 1kkdA13 ARG 59 HD2 0.03 -0.10 -0.05 -0.04 3.22 3.06 1kkdA13 ARG 59 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1kkdA13 LYS 60 H 0.07 0.36 0.32 -0.55 8.42 8.62 1kkdA13 LYS 60 HA 0.07 0.12 0.86 -0.75 4.32 4.62 1kkdA13 LYS 60 HB2 0.08 -0.07 0.05 -0.04 1.87 1.90 1kkdA13 LYS 60 HB3 0.05 -0.00 -0.13 -0.04 1.79 1.66 1kkdA13 LYS 60 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.35 1kkdA13 LYS 60 HG3 0.05 0.25 0.06 -0.04 1.46 1.79 1kkdA13 LYS 60 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 1kkdA13 LYS 60 HD3 0.11 0.02 -0.39 -0.04 1.68 1.37 1kkdA13 LYS 60 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 1kkdA13 LYS 60 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1kkdA13 PHE 61 H 0.16 0.05 0.11 -0.55 8.34 8.10 1kkdA13 PHE 61 HA -0.00 0.01 0.39 -0.75 4.62 4.26 1kkdA13 PHE 61 HB2 0.00 -0.08 -0.24 -0.04 3.15 2.79 1kkdA13 PHE 61 HB3 0.00 0.18 0.04 -0.04 3.06 3.24 1kkdA13 PHE 61 HD2 0.00 -0.02 -0.01 -0.04 7.28 7.22 1kkdA13 PHE 61 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 1kkdA13 PHE 61 HZ 0.01 -0.07 -0.02 -0.04 7.32 7.21 1kkdA13 LEU 62 H -0.89 0.31 0.19 -0.55 8.37 7.43 1kkdA13 LEU 62 HA -0.12 0.09 0.46 -0.75 4.35 4.02 1kkdA13 LEU 62 HB2 -0.09 -0.12 0.16 -0.04 1.64 1.55 1kkdA13 LEU 62 HB3 -0.07 0.15 -0.24 -0.04 1.64 1.43 1kkdA13 LEU 62 HG -0.21 0.11 -0.14 -0.04 1.64 1.35 1kkdA13 LEU 62 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.81 1kkdA13 LEU 62 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.60 1kkdA13 GLN 63 H -0.11 0.08 0.13 -0.55 8.47 8.02 1kkdA13 GLN 63 HA -0.13 0.03 0.37 -0.75 4.36 3.87 1kkdA13 GLN 63 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.11 1kkdA13 GLN 63 HB3 -0.05 0.01 0.12 -0.04 2.02 2.06 1kkdA13 GLN 63 HG2 -0.08 0.03 -0.04 -0.04 2.40 2.27 1kkdA13 GLN 63 HG3 -0.05 0.00 -0.07 -0.04 2.39 2.23 1kkdA13 GLN 63 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 1kkdA13 GLN 63 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 1kkdA13 ALA 64 H -0.08 0.02 0.09 -0.55 8.40 7.89 1kkdA13 ALA 64 HA -0.05 -0.09 0.36 -0.75 4.34 3.80 1kkdA13 ALA 64 HB3 -0.08 -0.00 -0.03 -0.04 1.41 1.26 1kkdA13 ILE 65 H -0.02 0.05 0.00 -0.55 8.25 7.73 1kkdA13 ILE 65 HA -0.05 0.27 0.85 -0.75 4.18 4.50 1kkdA13 ILE 65 HB 0.13 0.01 0.16 -0.04 1.89 2.15 1kkdA13 ILE 65 HG12 0.04 -0.05 0.05 -0.04 1.49 1.49 1kkdA13 ILE 65 HG13 0.05 0.12 0.06 -0.04 1.21 1.40 1kkdA13 ILE 65 HG23 0.16 0.01 -0.05 -0.04 0.93 1.00 1kkdA13 ILE 65 HD13 0.09 0.05 0.03 -0.04 0.88 1.01 1kkdA13 HIS 66 H 0.13 0.16 0.07 -0.55 8.41 8.23 1kkdA13 HIS 66 HA 0.01 0.18 0.90 -0.75 4.63 4.96 1kkdA13 HIS 66 HB2 0.03 -0.06 0.12 -0.04 3.26 3.32 1kkdA13 HIS 66 HB3 0.02 0.05 0.22 -0.04 3.20 3.45 1kkdA13 HIS 66 HD2 0.01 0.01 -0.05 -0.04 6.97 6.89 1kkdA13 HIS 66 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1kkdA13 GLN 67 H 0.00 0.20 -0.18 -0.55 8.47 7.95 1kkdA13 GLN 67 HA 0.01 -0.02 0.27 -0.75 4.36 3.87 1kkdA13 GLN 67 HB2 0.07 0.24 -0.07 -0.04 2.15 2.35 1kkdA13 GLN 67 HB3 0.03 -0.12 0.17 -0.04 2.02 2.06 1kkdA13 GLN 67 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 1kkdA13 GLN 67 HG3 0.09 0.03 -0.13 -0.04 2.39 2.33 1kkdA13 GLN 67 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 1kkdA13 GLN 67 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1kkdA13 LEU 68 H 0.02 0.03 0.14 -0.55 8.37 8.02 1kkdA13 LEU 68 HA 0.02 -0.00 0.43 -0.75 4.35 4.04 1kkdA13 LEU 68 HB2 0.01 0.04 0.10 -0.04 1.64 1.76 1kkdA13 LEU 68 HB3 0.01 0.03 0.16 -0.04 1.64 1.80 1kkdA13 LEU 68 HG 0.01 -0.08 0.04 -0.04 1.64 1.56 1kkdA13 LEU 68 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 1kkdA13 LEU 68 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 1kkdA13 ARG 69 H 0.02 0.01 0.19 -0.55 8.46 8.13 1kkdA13 ARG 69 HA 0.02 0.18 0.69 -0.75 4.34 4.48 1kkdA13 ARG 69 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 1kkdA13 ARG 69 HB3 0.01 -0.01 0.00 -0.04 1.80 1.76 1kkdA13 ARG 69 HG2 0.02 0.09 0.01 -0.04 1.67 1.75 1kkdA13 ARG 69 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1kkdA13 ARG 69 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1kkdA13 ARG 69 HD3 0.01 -0.04 0.06 -0.04 3.22 3.21 1kkdA13 SER 70 H 0.01 0.07 0.14 -0.55 8.46 8.13 1kkdA13 SER 70 HA 0.00 0.02 0.37 -0.75 4.49 4.13 1kkdA13 SER 70 HB2 0.00 0.19 -0.06 -0.04 3.95 4.04 1kkdA13 SER 70 HB3 0.00 -0.13 0.14 -0.04 3.93 3.90 1kkdA13 VAL 71 H 0.00 0.05 0.15 -0.55 8.24 7.90 1kkdA13 VAL 71 HA 0.01 0.23 0.66 -0.75 4.13 4.27 1kkdA13 VAL 71 HB 0.01 0.08 -0.25 -0.04 2.12 1.92 1kkdA13 VAL 71 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 1kkdA13 VAL 71 HG23 0.01 0.00 0.10 -0.04 0.95 1.01 1kkdA13 LYS 72 H 0.00 0.05 0.05 -0.55 8.42 7.96 1kkdA13 LYS 72 HA 0.00 0.19 0.70 -0.75 4.32 4.45 1kkdA13 LYS 72 HB2 0.00 -0.09 0.18 -0.04 1.87 1.92 1kkdA13 LYS 72 HB3 0.00 0.07 0.24 -0.04 1.79 2.06 1kkdA13 LYS 72 HG2 0.00 0.09 0.06 -0.04 1.46 1.56 1kkdA13 LYS 72 HG3 0.00 -0.07 0.00 -0.04 1.46 1.35 1kkdA13 LYS 72 HD2 0.00 -0.01 0.06 -0.04 1.69 1.69 1kkdA13 LYS 72 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1kkdA13 LYS 72 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1kkdA13 LYS 72 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 1kkdA13 MET 73 H 0.00 0.35 -0.50 -0.55 8.47 7.78 1kkdA13 MET 73 HA 0.00 0.04 0.26 -0.75 4.52 4.07 1kkdA13 MET 73 HB2 0.00 0.04 -0.02 -0.04 2.15 2.13 1kkdA13 MET 73 HB3 0.00 0.01 -0.01 -0.04 2.03 1.99 1kkdA13 MET 73 HG2 0.00 -0.00 -0.06 -0.04 2.63 2.53 1kkdA13 MET 73 HG3 0.00 0.03 -0.05 -0.04 2.56 2.51 1kkdA13 MET 73 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1kkdA13 GLU 74 H 0.00 0.11 0.11 -0.55 8.60 8.27 1kkdA13 GLU 74 HA 0.00 0.22 0.89 -0.75 4.29 4.65 1kkdA13 GLU 74 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1kkdA13 GLU 74 HB3 0.00 -0.06 0.19 -0.04 1.99 2.08 1kkdA13 GLU 74 HG2 0.00 -0.06 -0.06 -0.04 2.34 2.18 1kkdA13 GLU 74 HG3 0.00 0.14 -0.24 -0.04 2.34 2.20 1kkdA13 GLN 75 H 0.00 0.33 0.19 -0.55 8.47 8.44 1kkdA13 GLN 75 HA 0.00 0.15 0.75 -0.75 4.36 4.51 1kkdA13 GLN 75 HB2 0.00 0.01 -0.20 -0.04 2.15 1.92 1kkdA13 GLN 75 HB3 0.00 -0.01 -0.00 -0.04 2.02 1.96 1kkdA13 GLN 75 HG2 0.00 -0.00 0.12 -0.04 2.40 2.48 1kkdA13 GLN 75 HG3 0.00 0.03 -0.13 -0.04 2.39 2.25 1kkdA13 GLN 75 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1kkdA13 GLN 75 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 1kkdA13 ARG 76 H 0.00 0.05 0.08 -0.55 8.46 8.04 1kkdA13 ARG 76 HA 0.00 -0.03 0.40 -0.75 4.34 3.95 1kkdA13 ARG 76 HB2 0.00 0.24 -0.03 -0.04 1.90 2.07 1kkdA13 ARG 76 HB3 0.00 0.02 0.02 -0.04 1.80 1.80 1kkdA13 ARG 76 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1kkdA13 ARG 76 HG3 0.00 -0.03 -0.19 -0.04 1.67 1.41 1kkdA13 ARG 76 HD2 0.00 0.04 -0.03 -0.04 3.22 3.18 1kkdA13 ARG 76 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.17 1kkdA13 LYS 77 H 0.00 0.25 0.15 -0.55 8.42 8.27 1kkdA13 LYS 77 HA 0.00 0.17 0.32 -0.75 4.32 4.06 1kkdA13 LYS 77 HB2 0.00 -0.12 0.14 -0.04 1.87 1.84 1kkdA13 LYS 77 HB3 0.00 0.29 -0.08 -0.04 1.79 1.96 1kkdA13 LYS 77 HG2 0.00 -0.08 -0.21 -0.04 1.46 1.13 1kkdA13 LYS 77 HG3 0.00 0.00 -0.12 -0.04 1.46 1.30 1kkdA13 LYS 77 HD2 0.00 0.04 -0.16 -0.04 1.69 1.54 1kkdA13 LYS 77 HD3 0.00 0.11 -0.54 -0.04 1.68 1.22 1kkdA13 LYS 77 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 1kkdA13 LYS 77 HE3 0.00 0.05 -0.08 -0.04 2.99 2.92 1kkdA13 LEU 78 H 0.00 0.17 0.08 -0.55 8.37 8.08 1kkdA13 LEU 78 HA 0.00 0.05 0.38 -0.75 4.35 4.03 1kkdA13 LEU 78 HB2 0.00 -0.11 0.16 -0.04 1.64 1.66 1kkdA13 LEU 78 HB3 0.00 0.07 0.11 -0.04 1.64 1.78 1kkdA13 LEU 78 HG 0.00 -0.17 -0.51 -0.04 1.64 0.92 1kkdA13 LEU 78 HD13 0.00 0.09 -0.08 -0.04 0.93 0.90 1kkdA13 LEU 78 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1kkdA13 ASN 79 H 0.00 0.08 0.25 -0.55 8.53 8.32 1kkdA13 ASN 79 HA 0.00 -0.03 0.33 -0.75 4.76 4.31 1kkdA13 ASN 79 HB2 0.00 0.10 -0.34 -0.04 2.88 2.59 1kkdA13 ASN 79 HB3 0.00 -0.02 0.25 -0.04 2.79 2.98 1kkdA13 ASN 79 HD21 0.00 0.05 0.03 -0.04 7.03 7.08 1kkdA13 ASN 79 HD22 0.00 -0.10 0.09 -0.04 7.74 7.69 1kkdA13 ASP 80 H 0.00 -0.17 -0.49 -0.55 8.40 7.20 1kkdA13 ASP 80 HA 0.00 0.24 0.87 -0.75 4.63 4.98 1kkdA13 ASP 80 HB2 0.00 0.16 -0.08 -0.04 2.71 2.75 1kkdA13 ASP 80 HB3 0.00 -0.12 -0.02 -0.04 2.70 2.51 1kkdA13 GLN 81 H 0.00 0.06 -0.00 -0.55 8.47 7.98 1kkdA13 GLN 81 HA 0.00 0.17 0.71 -0.75 4.36 4.49 1kkdA13 GLN 81 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 1kkdA13 GLN 81 HB3 0.00 0.04 0.23 -0.04 2.02 2.25 1kkdA13 GLN 81 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 1kkdA13 GLN 81 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 1kkdA13 GLN 81 HE21 0.00 0.06 -0.02 -0.04 6.97 6.96 1kkdA13 GLN 81 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1kkdA13 ALA 82 H 0.00 0.32 -0.18 -0.55 8.40 8.00 1kkdA13 ALA 82 HA 0.00 0.18 0.64 -0.75 4.34 4.40 1kkdA13 ALA 82 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1kkdA13 ASN 83 H 0.00 0.13 0.10 -0.55 8.53 8.22 1kkdA13 ASN 83 HA 0.00 0.21 0.64 -0.75 4.76 4.86 1kkdA13 ASN 83 HB2 0.00 0.05 -0.04 -0.04 2.88 2.85 1kkdA13 ASN 83 HB3 0.00 0.04 -0.09 -0.04 2.79 2.70 1kkdA13 ASN 83 HD21 0.00 -0.05 0.03 -0.04 7.03 6.97 1kkdA13 ASN 83 HD22 0.00 0.03 -0.03 -0.04 7.74 7.70 1kkdA13 THR 84 H 0.00 -0.03 -0.09 -0.55 8.28 7.61 1kkdA13 THR 84 HA 0.00 0.04 0.36 -0.75 4.39 4.04 1kkdA13 THR 84 HB 0.00 0.01 0.15 -0.04 4.32 4.44 1kkdA13 THR 84 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 1kkdA13 LEU 85 H 0.00 0.72 0.16 -0.55 8.37 8.70 1kkdA13 LEU 85 HA 0.00 0.20 0.81 -0.75 4.35 4.61 1kkdA13 LEU 85 HB2 0.00 -0.13 0.10 -0.04 1.64 1.56 1kkdA13 LEU 85 HB3 0.00 0.06 0.00 -0.04 1.64 1.67 1kkdA13 LEU 85 HG 0.00 0.14 0.15 -0.04 1.64 1.90 1kkdA13 LEU 85 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1kkdA13 LEU 85 HD23 0.00 0.02 -0.16 -0.04 0.89 0.72 1kkdA13 VAL 86 H 0.00 0.07 0.11 -0.55 8.24 7.87 1kkdA13 VAL 86 HA 0.00 -0.02 0.38 -0.75 4.13 3.74 1kkdA13 VAL 86 HB 0.00 0.23 0.08 -0.04 2.12 2.39 1kkdA13 VAL 86 HG13 0.00 0.00 0.02 -0.04 0.97 0.95 1kkdA13 VAL 86 HG23 0.00 0.01 -0.02 -0.04 0.95 0.89 1kkdA13 ASP 87 H 0.00 0.04 -0.05 -0.55 8.40 7.84 1kkdA13 ASP 87 HA 0.00 0.30 0.79 -0.75 4.63 4.96 1kkdA13 ASP 87 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1kkdA13 ASP 87 HB3 0.00 -0.22 0.13 -0.04 2.70 2.57 1kkdA13 LEU 88 H 0.00 0.15 0.08 -0.55 8.37 8.05 1kkdA13 LEU 88 HA 0.00 0.03 0.34 -0.75 4.35 3.96 1kkdA13 LEU 88 HB2 0.00 -0.01 0.12 -0.04 1.64 1.71 1kkdA13 LEU 88 HB3 0.00 -0.10 -0.37 -0.04 1.64 1.13 1kkdA13 LEU 88 HG 0.00 0.01 -0.02 -0.04 1.64 1.59 1kkdA13 LEU 88 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1kkdA13 LEU 88 HD23 0.00 -0.06 0.03 -0.04 0.89 0.82 1kkdA13 ALA 89 H 0.00 -0.04 -0.69 -0.55 8.40 7.12 1kkdA13 ALA 89 HA 0.00 0.15 0.57 -0.75 4.34 4.31 1kkdA13 ALA 89 HB3 0.00 0.02 -0.00 -0.04 1.41 1.38 1kkdA13 LYS 90 H 0.00 -0.12 -0.06 -0.55 8.42 7.69 1kkdA13 LYS 90 HA 0.00 -0.04 0.24 -0.75 4.32 3.77 1kkdA13 LYS 90 HB2 0.00 -0.02 -0.48 -0.04 1.87 1.33 1kkdA13 LYS 90 HB3 0.00 0.14 -0.02 -0.04 1.79 1.87 1kkdA13 LYS 90 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1kkdA13 LYS 90 HG3 0.00 -0.05 0.08 -0.04 1.46 1.46 1kkdA13 LYS 90 HD2 0.00 -0.07 -0.10 -0.04 1.69 1.48 1kkdA13 LYS 90 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1kkdA13 LYS 90 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1kkdA13 LYS 90 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 1kkdA13 THR 91 H 0.00 0.05 0.08 -0.55 8.28 7.86 1kkdA13 THR 91 HA 0.00 -0.06 0.37 -0.75 4.39 3.94 1kkdA13 THR 91 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 1kkdA13 THR 91 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1kkdA13 GLN 92 H 0.00 0.07 -0.09 -0.55 8.47 7.90 1kkdA13 GLN 92 HA 0.00 0.36 0.77 -0.75 4.36 4.74 1kkdA13 GLN 92 HB2 0.00 0.01 -0.27 -0.04 2.15 1.85 1kkdA13 GLN 92 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 1kkdA13 GLN 92 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1kkdA13 GLN 92 HG3 0.00 0.07 0.00 -0.04 2.39 2.42 1kkdA13 GLN 92 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 1kkdA13 GLN 92 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63