============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 16 0.900 43.822 16.887 48.315 -99.200 -91.000 HIS 30 0.900 15.904 26.304 43.403 -99.200 -91.000 HIS 39 0.900 -2.117 27.449 34.718 -99.200 -91.000 PHE 72 1.000 31.042 21.324 33.183 -99.200 -91.000 HIS 86 0.900 31.172 17.783 36.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3klwA1 ASN 2 HA 0.03 -0.07 0.20 -0.75 4.76 4.17 3klwA1 ASN 2 HB2 0.01 -0.00 0.09 -0.04 2.88 2.94 3klwA1 ASN 2 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 3klwA1 ASN 2 HD21 0.15 0.51 0.17 -0.04 7.03 7.82 3klwA1 ASN 2 HD22 0.03 -0.03 0.08 -0.04 7.74 7.78 3klwA1 THR 3 H 0.03 0.17 0.08 -0.55 8.28 8.02 3klwA1 THR 3 HA 0.09 0.29 0.97 -0.75 4.39 4.98 3klwA1 THR 3 HB 0.05 0.06 -0.17 -0.04 4.32 4.22 3klwA1 THR 3 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 3klwA1 LEU 4 H 0.04 0.79 0.35 -0.55 8.37 9.00 3klwA1 LEU 4 HA 0.00 0.17 0.97 -0.75 4.35 4.74 3klwA1 LEU 4 HB2 0.00 -0.03 -0.06 -0.04 1.64 1.52 3klwA1 LEU 4 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.56 3klwA1 LEU 4 HG -0.03 0.01 -0.59 -0.04 1.64 0.99 3klwA1 LEU 4 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3klwA1 LEU 4 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.58 3klwA1 GLU 5 H -0.01 0.23 0.16 -0.55 8.60 8.42 3klwA1 GLU 5 HA -0.00 0.27 1.07 -0.75 4.29 4.88 3klwA1 GLU 5 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 3klwA1 GLU 5 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.94 3klwA1 GLU 5 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 3klwA1 GLU 5 HG3 0.01 -0.04 -0.20 -0.04 2.34 2.06 3klwA1 LEU 6 H -0.01 0.80 0.26 -0.55 8.37 8.88 3klwA1 LEU 6 HA -0.05 0.11 0.79 -0.75 4.35 4.45 3klwA1 LEU 6 HB2 -0.07 0.00 -0.43 -0.04 1.64 1.10 3klwA1 LEU 6 HB3 -0.03 -0.03 -0.18 -0.04 1.64 1.37 3klwA1 LEU 6 HG 0.01 0.14 -0.29 -0.04 1.64 1.46 3klwA1 LEU 6 HD13 -0.39 -0.02 -0.04 -0.04 0.93 0.44 3klwA1 LEU 6 HD23 -0.02 -0.02 -0.25 -0.04 0.89 0.56 3klwA1 SER 7 H 0.12 0.19 0.17 -0.55 8.46 8.39 3klwA1 SER 7 HA 0.05 0.18 0.92 -0.75 4.49 4.88 3klwA1 SER 7 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 3klwA1 SER 7 HB3 0.06 0.00 0.07 -0.04 3.93 4.02 3klwA1 ALA 8 H 0.04 0.33 0.27 -0.55 8.40 8.49 3klwA1 ALA 8 HA 0.05 0.14 0.71 -0.75 4.34 4.48 3klwA1 ALA 8 HB3 0.06 -0.01 -0.27 -0.04 1.41 1.14 3klwA1 ARG 9 H 0.01 0.60 0.37 -0.55 8.46 8.89 3klwA1 ARG 9 HA -0.00 0.38 0.87 -0.75 4.34 4.83 3klwA1 ARG 9 HB2 -0.01 -0.03 0.00 -0.04 1.90 1.82 3klwA1 ARG 9 HB3 -0.01 -0.03 0.14 -0.04 1.80 1.86 3klwA1 ARG 9 HG2 -0.01 -0.04 -0.20 -0.04 1.67 1.38 3klwA1 ARG 9 HG3 -0.01 0.41 -0.09 -0.04 1.67 1.94 3klwA1 ARG 9 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.07 3klwA1 ARG 9 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3klwA1 VAL 10 H -0.00 0.65 0.13 -0.55 8.24 8.47 3klwA1 VAL 10 HA -0.01 0.09 0.71 -0.75 4.13 4.17 3klwA1 VAL 10 HB -0.01 0.00 0.16 -0.04 2.12 2.23 3klwA1 VAL 10 HG13 -0.01 0.00 -0.26 -0.04 0.97 0.66 3klwA1 VAL 10 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.87 3klwA1 LEU 11 H -0.01 0.72 0.50 -0.55 8.37 9.04 3klwA1 LEU 11 HA -0.01 0.08 0.69 -0.75 4.35 4.35 3klwA1 LEU 11 HB2 -0.00 -0.02 -0.03 -0.04 1.64 1.55 3klwA1 LEU 11 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 3klwA1 LEU 11 HG -0.00 -0.01 -0.06 -0.04 1.64 1.52 3klwA1 LEU 11 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 3klwA1 LEU 11 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 3klwA1 GLU 12 H -0.01 0.37 0.26 -0.55 8.60 8.67 3klwA1 GLU 12 HA -0.01 0.13 0.55 -0.75 4.29 4.21 3klwA1 GLU 12 HB2 -0.01 0.13 -0.06 -0.04 2.09 2.12 3klwA1 GLU 12 HB3 -0.01 -0.11 -0.02 -0.04 1.99 1.81 3klwA1 GLU 12 HG2 -0.02 -0.03 -0.31 -0.04 2.34 1.95 3klwA1 GLU 12 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 3klwA1 CYS 13 H -0.01 0.25 0.07 -0.55 8.50 8.27 3klwA1 CYS 13 HA -0.02 0.12 1.01 -0.75 4.58 4.93 3klwA1 CYS 13 HB2 -0.01 0.01 -0.13 -0.04 2.97 2.79 3klwA1 CYS 13 HB3 -0.01 0.01 0.15 -0.04 2.97 3.07 3klwA1 GLY 14 H -0.03 0.65 0.30 -0.55 8.43 8.81 3klwA1 GLY 14 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.82 3klwA1 GLY 14 HA3 -0.03 0.02 0.46 -0.51 4.01 3.96 3klwA1 ALA 15 H -0.02 0.05 0.15 -0.55 8.40 8.03 3klwA1 ALA 15 HA -0.01 0.16 0.53 -0.75 4.34 4.26 3klwA1 ALA 15 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 3klwA1 ARG 17 HA -0.03 -0.10 0.16 -0.75 4.34 3.61 3klwA1 ARG 17 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 3klwA1 ARG 17 HB3 -0.01 -0.08 0.08 -0.04 1.80 1.74 3klwA1 ARG 17 HG2 -0.01 -0.08 -0.16 -0.04 1.67 1.38 3klwA1 ARG 17 HG3 -0.04 0.24 -0.21 -0.04 1.67 1.61 3klwA1 ARG 17 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 3klwA1 ARG 17 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 3klwA1 HIS 18 H 0.07 0.17 0.14 -0.55 8.41 8.25 3klwA1 HIS 18 HA 0.00 0.38 0.81 -0.75 4.63 5.07 3klwA1 HIS 18 HB2 0.00 -0.07 -0.03 -0.04 3.26 3.12 3klwA1 HIS 18 HB3 0.00 -0.06 -0.17 -0.04 3.20 2.94 3klwA1 HIS 18 HD2 0.00 0.17 -0.30 -0.04 6.97 6.80 3klwA1 HIS 18 HE1 -0.00 -0.04 -0.07 -0.04 7.75 7.60 3klwA1 THR 19 H 0.07 0.46 0.14 -0.55 8.28 8.41 3klwA1 THR 19 HA 0.04 0.16 0.56 -0.75 4.39 4.39 3klwA1 THR 19 HB 0.03 0.03 0.16 -0.04 4.32 4.50 3klwA1 THR 19 HG23 0.02 0.07 -0.02 -0.04 1.22 1.25 3klwA1 PRO 20 HA 0.02 0.14 0.44 -0.51 4.44 4.53 3klwA1 PRO 20 HB2 0.02 0.00 0.04 -0.04 2.28 2.30 3klwA1 PRO 20 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 3klwA1 PRO 20 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 3klwA1 PRO 20 HG3 0.02 0.08 0.09 -0.04 2.03 2.19 3klwA1 PRO 20 HD2 0.02 0.07 0.20 -0.04 3.68 3.94 3klwA1 PRO 20 HD3 0.03 0.16 0.24 -0.04 3.65 4.04 3klwA1 ALA 21 H 0.03 0.07 -0.26 -0.55 8.40 7.69 3klwA1 ALA 21 HA 0.02 0.16 0.53 -0.75 4.34 4.30 3klwA1 ALA 21 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 3klwA1 GLY 22 H 0.04 0.47 -0.76 -0.55 8.43 7.64 3klwA1 GLY 22 HA2 0.03 0.08 0.21 -0.51 4.01 3.83 3klwA1 GLY 22 HA3 0.01 0.08 0.41 -0.51 4.01 4.00 3klwA1 LEU 23 H 0.06 -0.08 -0.35 -0.55 8.37 7.45 3klwA1 LEU 23 HA 0.08 0.18 0.63 -0.75 4.35 4.47 3klwA1 LEU 23 HB2 0.04 0.01 0.02 -0.04 1.64 1.67 3klwA1 LEU 23 HB3 0.04 -0.11 0.07 -0.04 1.64 1.60 3klwA1 LEU 23 HG 0.02 0.11 -0.07 -0.04 1.64 1.66 3klwA1 LEU 23 HD13 0.03 0.01 0.10 -0.04 0.93 1.03 3klwA1 LEU 23 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 3klwA1 PRO 24 HA -0.38 0.41 0.71 -0.51 4.44 4.66 3klwA1 PRO 24 HB2 -0.07 -0.03 -0.07 -0.04 2.28 2.07 3klwA1 PRO 24 HB3 -0.08 0.09 0.09 -0.04 2.02 2.08 3klwA1 PRO 24 HG2 0.00 -0.10 0.18 -0.04 2.03 2.08 3klwA1 PRO 24 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 3klwA1 PRO 24 HD2 0.05 -0.04 0.31 -0.04 3.68 3.95 3klwA1 PRO 24 HD3 0.13 0.31 0.26 -0.04 3.65 4.30 3klwA1 ALA 25 H -0.22 0.89 0.28 -0.55 8.40 8.80 3klwA1 ALA 25 HA -0.06 0.14 0.89 -0.75 4.34 4.55 3klwA1 ALA 25 HB3 -0.05 -0.03 -0.15 -0.04 1.41 1.14 3klwA1 LEU 26 H -0.07 0.54 0.26 -0.55 8.37 8.56 3klwA1 LEU 26 HA -0.06 0.26 0.69 -0.75 4.35 4.48 3klwA1 LEU 26 HB2 -0.06 0.10 -0.31 -0.04 1.64 1.32 3klwA1 LEU 26 HB3 -0.06 -0.14 -0.07 -0.04 1.64 1.33 3klwA1 LEU 26 HG -0.05 -0.04 -0.40 -0.04 1.64 1.11 3klwA1 LEU 26 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 3klwA1 LEU 26 HD23 -0.03 0.04 -0.31 -0.04 0.89 0.54 3klwA1 GLU 27 H -0.05 0.21 0.18 -0.55 8.60 8.39 3klwA1 GLU 27 HA -0.07 0.29 1.15 -0.75 4.29 4.90 3klwA1 GLU 27 HB2 -0.06 0.02 0.01 -0.04 2.09 2.01 3klwA1 GLU 27 HB3 -0.04 -0.04 0.14 -0.04 1.99 2.00 3klwA1 GLU 27 HG2 -0.03 -0.05 -0.06 -0.04 2.34 2.16 3klwA1 GLU 27 HG3 -0.04 0.01 -0.30 -0.04 2.34 1.97 3klwA1 LEU 28 H -0.06 0.93 0.44 -0.55 8.37 9.13 3klwA1 LEU 28 HA -0.03 0.14 0.97 -0.75 4.35 4.68 3klwA1 LEU 28 HB2 -0.04 -0.07 -0.05 -0.04 1.64 1.45 3klwA1 LEU 28 HB3 -0.03 0.07 0.13 -0.04 1.64 1.78 3klwA1 LEU 28 HG -0.03 0.01 -0.30 -0.04 1.64 1.28 3klwA1 LEU 28 HD13 -0.05 0.01 -0.26 -0.04 0.93 0.59 3klwA1 LEU 28 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3klwA1 LEU 29 H -0.02 0.71 0.35 -0.55 8.37 8.86 3klwA1 LEU 29 HA -0.02 0.18 0.93 -0.75 4.35 4.69 3klwA1 LEU 29 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3klwA1 LEU 29 HB3 -0.01 -0.12 0.09 -0.04 1.64 1.56 3klwA1 LEU 29 HG -0.01 0.02 -0.16 -0.04 1.64 1.45 3klwA1 LEU 29 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.77 3klwA1 LEU 29 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 3klwA1 LEU 30 H -0.01 0.73 0.30 -0.55 8.37 8.84 3klwA1 LEU 30 HA 0.00 0.25 1.06 -0.75 4.35 4.91 3klwA1 LEU 30 HB2 0.00 -0.02 0.03 -0.04 1.64 1.61 3klwA1 LEU 30 HB3 0.01 0.01 -0.09 -0.04 1.64 1.53 3klwA1 LEU 30 HG -0.02 -0.03 -0.22 -0.04 1.64 1.33 3klwA1 LEU 30 HD13 -0.02 -0.00 -0.20 -0.04 0.93 0.67 3klwA1 LEU 30 HD23 -0.01 0.02 -0.28 -0.04 0.89 0.59 3klwA1 VAL 31 H 0.01 0.64 0.35 -0.55 8.24 8.69 3klwA1 VAL 31 HA 0.03 0.30 1.16 -0.75 4.13 4.87 3klwA1 VAL 31 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 3klwA1 VAL 31 HG13 -0.00 0.01 0.07 -0.04 0.97 1.00 3klwA1 VAL 31 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 3klwA1 HIS 32 H 0.11 0.81 0.37 -0.55 8.41 9.16 3klwA1 HIS 32 HA -0.00 0.16 1.05 -0.75 4.63 5.08 3klwA1 HIS 32 HB2 -0.00 0.03 0.04 -0.04 3.26 3.28 3klwA1 HIS 32 HB3 -0.00 -0.08 0.15 -0.04 3.20 3.22 3klwA1 HIS 32 HD2 0.00 -0.11 -0.35 -0.04 6.97 6.47 3klwA1 HIS 32 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 3klwA1 GLU 33 H -0.57 0.29 0.22 -0.55 8.60 7.98 3klwA1 GLU 33 HA -0.18 0.35 1.04 -0.75 4.29 4.74 3klwA1 GLU 33 HB2 -0.09 0.00 -0.14 -0.04 2.09 1.81 3klwA1 GLU 33 HB3 -0.14 -0.02 0.08 -0.04 1.99 1.87 3klwA1 GLU 33 HG2 -0.08 -0.03 -0.14 -0.04 2.34 2.05 3klwA1 GLU 33 HG3 -0.06 0.05 0.09 -0.04 2.34 2.38 3klwA1 SER 34 H -0.09 0.64 0.41 -0.55 8.46 8.87 3klwA1 SER 34 HA -0.08 0.05 0.42 -0.75 4.49 4.14 3klwA1 SER 34 HB2 0.02 -0.03 0.21 -0.04 3.95 4.11 3klwA1 SER 34 HB3 -0.15 0.15 -0.07 -0.04 3.93 3.82 3klwA1 GLU 35 H 0.01 0.20 0.22 -0.55 8.60 8.48 3klwA1 GLU 35 HA 0.02 0.29 1.05 -0.75 4.29 4.90 3klwA1 GLU 35 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 3klwA1 GLU 35 HB3 0.01 -0.00 -0.00 -0.04 1.99 1.96 3klwA1 GLU 35 HG2 -0.00 -0.06 -0.18 -0.04 2.34 2.05 3klwA1 GLU 35 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 3klwA1 VAL 36 H 0.03 0.75 0.37 -0.55 8.24 8.85 3klwA1 VAL 36 HA 0.03 0.16 0.87 -0.75 4.13 4.43 3klwA1 VAL 36 HB 0.03 0.03 0.02 -0.04 2.12 2.15 3klwA1 VAL 36 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.76 3klwA1 VAL 36 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 3klwA1 VAL 37 H 0.02 0.17 0.14 -0.55 8.24 8.02 3klwA1 VAL 37 HA 0.03 0.34 0.74 -0.75 4.13 4.48 3klwA1 VAL 37 HB 0.00 0.02 -0.06 -0.04 2.12 2.03 3klwA1 VAL 37 HG13 0.01 -0.00 0.08 -0.04 0.97 1.01 3klwA1 VAL 37 HG23 -0.01 -0.04 -0.23 -0.04 0.95 0.62 3klwA1 GLU 38 H 0.06 0.84 0.27 -0.55 8.60 9.23 3klwA1 GLU 38 HA 0.04 0.14 0.93 -0.75 4.29 4.64 3klwA1 GLU 38 HB2 0.04 0.05 -0.08 -0.04 2.09 2.06 3klwA1 GLU 38 HB3 0.06 0.03 0.01 -0.04 1.99 2.04 3klwA1 GLU 38 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 3klwA1 GLU 38 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 3klwA1 ALA 39 H 0.04 0.19 0.11 -0.55 8.40 8.19 3klwA1 ALA 39 HA 0.04 0.03 0.31 -0.75 4.34 3.97 3klwA1 ALA 39 HB3 0.11 0.06 0.04 -0.04 1.41 1.58 3klwA1 GLY 40 H 0.00 -0.02 -0.49 -0.55 8.43 7.37 3klwA1 GLY 40 HA2 -0.10 -0.03 0.17 -0.51 4.01 3.54 3klwA1 GLY 40 HA3 -0.19 0.14 0.54 -0.51 4.01 3.99 3klwA1 HIS 41 H 0.04 0.08 -0.15 -0.55 8.41 7.84 3klwA1 HIS 41 HA 0.00 0.17 0.78 -0.75 4.63 4.82 3klwA1 HIS 41 HB2 0.00 0.04 0.04 -0.04 3.26 3.31 3klwA1 HIS 41 HB3 0.00 0.04 0.05 -0.04 3.20 3.25 3klwA1 HIS 41 HD2 0.00 0.09 -0.29 -0.04 6.97 6.73 3klwA1 HIS 41 HE1 0.00 -0.06 -0.00 -0.04 7.75 7.64 3klwA1 PRO 42 HA 0.03 0.11 0.50 -0.51 4.44 4.58 3klwA1 PRO 42 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 3klwA1 PRO 42 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 3klwA1 PRO 42 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 3klwA1 PRO 42 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 3klwA1 PRO 42 HD2 0.11 0.12 0.25 -0.04 3.68 4.11 3klwA1 PRO 42 HD3 0.02 0.12 0.15 -0.04 3.65 3.90 3klwA1 ARG 43 H 0.03 0.27 0.31 -0.55 8.46 8.51 3klwA1 ARG 43 HA 0.02 0.05 0.72 -0.75 4.34 4.38 3klwA1 ARG 43 HB2 0.04 0.09 -0.23 -0.04 1.90 1.76 3klwA1 ARG 43 HB3 0.03 -0.01 0.01 -0.04 1.80 1.78 3klwA1 ARG 43 HG2 0.02 0.17 -0.24 -0.04 1.67 1.59 3klwA1 ARG 43 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 3klwA1 ARG 43 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 3klwA1 ARG 43 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 3klwA1 ARG 44 H 0.02 0.14 0.17 -0.55 8.46 8.24 3klwA1 ARG 44 HA 0.01 0.13 0.70 -0.75 4.34 4.42 3klwA1 ARG 44 HB2 0.01 0.00 0.05 -0.04 1.90 1.93 3klwA1 ARG 44 HB3 0.00 0.03 0.07 -0.04 1.80 1.86 3klwA1 ARG 44 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 3klwA1 ARG 44 HG3 0.01 -0.03 0.15 -0.04 1.67 1.76 3klwA1 ARG 44 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 3klwA1 ARG 44 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 3klwA1 VAL 45 H 0.03 0.82 0.43 -0.55 8.24 8.97 3klwA1 VAL 45 HA 0.04 0.19 0.97 -0.75 4.13 4.57 3klwA1 VAL 45 HB 0.13 -0.01 0.05 -0.04 2.12 2.25 3klwA1 VAL 45 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 3klwA1 VAL 45 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 3klwA1 GLU 46 H 0.04 0.26 0.07 -0.55 8.60 8.42 3klwA1 GLU 46 HA 0.03 0.39 1.01 -0.75 4.29 4.97 3klwA1 GLU 46 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 3klwA1 GLU 46 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 3klwA1 GLU 46 HG2 0.01 -0.05 -0.14 -0.04 2.34 2.12 3klwA1 GLU 46 HG3 0.01 0.14 -0.02 -0.04 2.34 2.43 3klwA1 LEU 47 H 0.13 0.56 0.23 -0.55 8.37 8.74 3klwA1 LEU 47 HA 0.04 0.15 0.92 -0.75 4.35 4.70 3klwA1 LEU 47 HB2 0.05 -0.01 -0.11 -0.04 1.64 1.54 3klwA1 LEU 47 HB3 0.10 -0.05 0.07 -0.04 1.64 1.72 3klwA1 LEU 47 HG 0.01 0.01 -0.43 -0.04 1.64 1.20 3klwA1 LEU 47 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 3klwA1 LEU 47 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 3klwA1 THR 48 H 0.02 0.23 0.21 -0.55 8.28 8.19 3klwA1 THR 48 HA 0.02 0.35 1.12 -0.75 4.39 5.13 3klwA1 THR 48 HB 0.01 -0.04 0.15 -0.04 4.32 4.39 3klwA1 THR 48 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 3klwA1 ILE 49 H 0.00 0.71 0.32 -0.55 8.25 8.74 3klwA1 ILE 49 HA -0.01 0.14 0.80 -0.75 4.18 4.36 3klwA1 ILE 49 HB -0.01 0.04 -0.17 -0.04 1.89 1.71 3klwA1 ILE 49 HG12 -0.02 -0.06 -0.13 -0.04 1.49 1.23 3klwA1 ILE 49 HG13 -0.03 0.14 -0.26 -0.04 1.21 1.02 3klwA1 ILE 49 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 3klwA1 ILE 49 HD13 -0.01 -0.08 0.10 -0.04 0.88 0.85 3klwA1 SER 50 H -0.02 0.19 0.22 -0.55 8.46 8.31 3klwA1 SER 50 HA -0.03 0.23 1.02 -0.75 4.49 4.96 3klwA1 SER 50 HB2 -0.04 0.07 0.11 -0.04 3.95 4.05 3klwA1 SER 50 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.94 3klwA1 ALA 51 H -0.06 0.74 0.43 -0.55 8.40 8.97 3klwA1 ALA 51 HA -0.11 0.27 1.04 -0.75 4.34 4.78 3klwA1 ALA 51 HB3 -0.06 -0.01 -0.09 -0.04 1.41 1.20 3klwA1 VAL 52 H -0.23 0.66 0.37 -0.55 8.24 8.49 3klwA1 VAL 52 HA -0.14 0.29 1.11 -0.75 4.13 4.64 3klwA1 VAL 52 HB -0.57 -0.01 0.07 -0.04 2.12 1.57 3klwA1 VAL 52 HG13 -0.19 -0.00 -0.24 -0.04 0.97 0.49 3klwA1 VAL 52 HG23 -0.19 -0.01 -0.15 -0.04 0.95 0.56 3klwA1 ALA 53 H -0.09 0.69 0.35 -0.55 8.40 8.80 3klwA1 ALA 53 HA -0.06 0.15 0.77 -0.75 4.34 4.45 3klwA1 ALA 53 HB3 -0.05 -0.03 -0.25 -0.04 1.41 1.04 3klwA1 LEU 54 H -0.02 0.29 0.09 -0.55 8.37 8.19 3klwA1 LEU 54 HA -0.03 0.32 0.91 -0.75 4.35 4.81 3klwA1 LEU 54 HB2 -0.01 0.03 -0.20 -0.04 1.64 1.42 3klwA1 LEU 54 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 3klwA1 LEU 54 HG 0.03 -0.05 -0.15 -0.04 1.64 1.43 3klwA1 LEU 54 HD13 0.00 0.10 -0.00 -0.04 0.93 0.99 3klwA1 LEU 54 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3klwA1 GLY 55 H -0.01 0.84 0.23 -0.55 8.43 8.94 3klwA1 GLY 55 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 3klwA1 GLY 55 HA3 0.02 0.10 0.75 -0.51 4.01 4.37 3klwA1 ASP 56 H 0.01 0.21 0.21 -0.55 8.40 8.29 3klwA1 ASP 56 HA 0.01 0.09 0.37 -0.75 4.63 4.33 3klwA1 ASP 56 HB2 0.01 0.03 0.16 -0.04 2.71 2.88 3klwA1 ASP 56 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 3klwA1 LEU 57 H 0.00 0.20 -0.22 -0.55 8.37 7.80 3klwA1 LEU 57 HA -0.00 0.13 0.39 -0.75 4.35 4.11 3klwA1 LEU 57 HB2 -0.01 -0.03 -0.10 -0.04 1.64 1.46 3klwA1 LEU 57 HB3 -0.02 0.03 -0.16 -0.04 1.64 1.45 3klwA1 LEU 57 HG 0.01 0.01 -0.10 -0.04 1.64 1.51 3klwA1 LEU 57 HD13 0.00 0.07 -0.60 -0.04 0.93 0.36 3klwA1 LEU 57 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 3klwA1 ALA 58 H -0.02 0.16 -0.67 -0.55 8.40 7.33 3klwA1 ALA 58 HA -0.04 0.05 0.22 -0.75 4.34 3.81 3klwA1 ALA 58 HB3 -0.05 0.07 -0.38 -0.04 1.41 1.00 3klwA1 LEU 59 H -0.01 0.32 -0.24 -0.55 8.37 7.89 3klwA1 LEU 59 HA -0.01 0.05 0.30 -0.75 4.35 3.93 3klwA1 LEU 59 HB2 0.00 0.08 0.11 -0.04 1.64 1.80 3klwA1 LEU 59 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 3klwA1 LEU 59 HG 0.01 0.07 -0.02 -0.04 1.64 1.66 3klwA1 LEU 59 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3klwA1 LEU 59 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 3klwA1 LEU 60 H -0.01 0.38 -0.24 -0.55 8.37 7.96 3klwA1 LEU 60 HA -0.00 0.03 0.35 -0.75 4.35 3.97 3klwA1 LEU 60 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 3klwA1 LEU 60 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 3klwA1 LEU 60 HG -0.00 0.03 -0.10 -0.04 1.64 1.53 3klwA1 LEU 60 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3klwA1 LEU 60 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 3klwA1 LEU 61 H -0.02 0.55 -0.26 -0.55 8.37 8.10 3klwA1 LEU 61 HA -0.01 0.10 0.48 -0.75 4.35 4.17 3klwA1 LEU 61 HB2 -0.02 0.03 -0.05 -0.04 1.64 1.55 3klwA1 LEU 61 HB3 -0.02 -0.10 -0.05 -0.04 1.64 1.43 3klwA1 LEU 61 HG -0.01 0.03 -0.10 -0.04 1.64 1.51 3klwA1 LEU 61 HD13 -0.02 -0.04 -0.20 -0.04 0.93 0.62 3klwA1 LEU 61 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.62 3klwA1 ALA 62 H -0.02 0.37 -0.39 -0.55 8.40 7.81 3klwA1 ALA 62 HA -0.02 -0.08 0.30 -0.75 4.34 3.78 3klwA1 ALA 62 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 3klwA1 ASP 63 H -0.02 0.12 0.16 -0.55 8.40 8.11 3klwA1 ASP 63 HA -0.01 0.00 0.32 -0.75 4.63 4.19 3klwA1 ASP 63 HB2 -0.00 0.16 -0.04 -0.04 2.71 2.79 3klwA1 ASP 63 HB3 -0.00 -0.07 0.14 -0.04 2.70 2.73 3klwA1 THR 64 H -0.01 0.22 -0.19 -0.55 8.28 7.74 3klwA1 THR 64 HA -0.01 0.11 0.42 -0.75 4.39 4.16 3klwA1 THR 64 HB -0.01 -0.15 0.02 -0.04 4.32 4.14 3klwA1 THR 64 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 3klwA1 PRO 65 HA -0.01 0.00 0.47 -0.51 4.44 4.40 3klwA1 PRO 65 HB2 -0.00 -0.04 0.04 -0.04 2.28 2.24 3klwA1 PRO 65 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 3klwA1 PRO 65 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 3klwA1 PRO 65 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 3klwA1 PRO 65 HD2 -0.00 0.03 0.23 -0.04 3.68 3.89 3klwA1 PRO 65 HD3 -0.00 0.31 0.28 -0.04 3.65 4.19 3klwA1 LEU 66 H -0.01 0.05 0.18 -0.55 8.37 8.04 3klwA1 LEU 66 HA -0.01 0.11 0.36 -0.75 4.35 4.06 3klwA1 LEU 66 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.61 3klwA1 LEU 66 HB3 -0.01 0.07 0.05 -0.04 1.64 1.72 3klwA1 LEU 66 HG -0.01 -0.02 0.10 -0.04 1.64 1.68 3klwA1 LEU 66 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 3klwA1 LEU 66 HD23 -0.01 0.03 -0.21 -0.04 0.89 0.66 3klwA1 GLY 67 H -0.01 0.89 0.33 -0.55 8.43 9.10 3klwA1 GLY 67 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 3klwA1 GLY 67 HA3 -0.01 0.10 0.69 -0.51 4.01 4.29 3klwA1 THR 68 H -0.01 0.47 -0.33 -0.55 8.28 7.86 3klwA1 THR 68 HA -0.00 -0.01 0.40 -0.75 4.39 4.02 3klwA1 THR 68 HB -0.00 -0.08 0.09 -0.04 4.32 4.28 3klwA1 THR 68 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 3klwA1 GLU 69 H -0.00 0.15 0.21 -0.55 8.60 8.41 3klwA1 GLU 69 HA -0.00 0.28 0.70 -0.75 4.29 4.51 3klwA1 GLU 69 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.17 3klwA1 GLU 69 HB3 0.00 -0.04 0.14 -0.04 1.99 2.05 3klwA1 GLU 69 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 3klwA1 GLU 69 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 3klwA1 GLN 71 HA 0.02 -0.04 0.44 -0.75 4.36 4.03 3klwA1 GLN 71 HB2 0.01 0.00 0.11 -0.04 2.15 2.23 3klwA1 GLN 71 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 3klwA1 GLN 71 HG2 0.02 0.02 -0.06 -0.04 2.40 2.33 3klwA1 GLN 71 HG3 0.02 -0.07 0.05 -0.04 2.39 2.36 3klwA1 GLN 71 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 3klwA1 GLN 71 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 3klwA1 VAL 72 H 0.01 0.65 0.37 -0.55 8.24 8.72 3klwA1 VAL 72 HA -0.00 0.29 1.19 -0.75 4.13 4.85 3klwA1 VAL 72 HB -0.02 -0.01 0.13 -0.04 2.12 2.18 3klwA1 VAL 72 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 3klwA1 VAL 72 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 3klwA1 GLN 73 H -0.00 0.58 0.42 -0.55 8.47 8.92 3klwA1 GLN 73 HA 0.00 0.40 0.82 -0.75 4.36 4.83 3klwA1 GLN 73 HB2 0.02 0.05 0.12 -0.04 2.15 2.29 3klwA1 GLN 73 HB3 0.01 -0.01 -0.20 -0.04 2.02 1.78 3klwA1 GLN 73 HG2 0.02 0.00 -0.09 -0.04 2.40 2.29 3klwA1 GLN 73 HG3 0.02 -0.11 0.00 -0.04 2.39 2.26 3klwA1 GLN 73 HE21 0.07 0.01 -0.09 -0.04 6.97 6.91 3klwA1 GLN 73 HE22 0.03 0.04 -0.05 -0.04 7.69 7.67 3klwA1 GLY 74 H 0.02 0.57 0.38 -0.55 8.43 8.85 3klwA1 GLY 74 HA2 0.08 0.02 0.40 -0.51 4.01 4.00 3klwA1 GLY 74 HA3 -0.04 0.19 0.56 -0.51 4.01 4.21 3klwA1 PHE 75 H -0.28 0.44 0.30 -0.55 8.34 8.25 3klwA1 PHE 75 HA 0.01 0.11 0.97 -0.75 4.62 4.96 3klwA1 PHE 75 HB2 -0.02 0.04 0.13 -0.04 3.15 3.26 3klwA1 PHE 75 HB3 -0.01 0.13 0.12 -0.04 3.06 3.26 3klwA1 PHE 75 HD2 -0.05 0.08 -0.12 -0.04 7.28 7.14 3klwA1 PHE 75 HE2 -0.20 -0.01 -0.05 -0.04 7.38 7.08 3klwA1 PHE 75 HZ -0.06 -0.03 -0.02 -0.04 7.32 7.16 3klwA1 LEU 76 H 0.15 0.13 0.09 -0.55 8.37 8.19 3klwA1 LEU 76 HA 0.02 0.23 0.75 -0.75 4.35 4.59 3klwA1 LEU 76 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 3klwA1 LEU 76 HB3 0.04 0.03 -0.09 -0.04 1.64 1.58 3klwA1 LEU 76 HG 0.03 -0.05 -0.12 -0.04 1.64 1.45 3klwA1 LEU 76 HD13 0.01 0.00 -0.10 -0.04 0.93 0.81 3klwA1 LEU 76 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.61 3klwA1 ALA 77 H 0.07 0.49 0.33 -0.55 8.40 8.74 3klwA1 ALA 77 HA 0.05 0.13 0.70 -0.75 4.34 4.47 3klwA1 ALA 77 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.23 3klwA1 PRO 78 HA 0.03 0.26 0.56 -0.51 4.44 4.78 3klwA1 PRO 78 HB2 0.02 0.06 0.05 -0.04 2.28 2.38 3klwA1 PRO 78 HB3 0.02 0.16 0.14 -0.04 2.02 2.29 3klwA1 PRO 78 HG2 0.03 -0.01 -0.07 -0.04 2.03 1.93 3klwA1 PRO 78 HG3 0.02 -0.03 0.06 -0.04 2.03 2.03 3klwA1 PRO 78 HD2 0.02 0.08 0.18 -0.04 3.68 3.93 3klwA1 PRO 78 HD3 0.02 0.13 0.14 -0.04 3.65 3.91 3klwA1 ALA 79 H 0.03 0.61 0.16 -0.55 8.40 8.65 3klwA1 ALA 79 HA 0.05 0.07 0.34 -0.75 4.34 4.04 3klwA1 ALA 79 HB3 0.01 -0.04 -0.07 -0.04 1.41 1.27 3klwA1 ARG 80 H 0.02 0.13 -0.05 -0.55 8.46 8.01 3klwA1 ARG 80 HA 0.03 0.17 0.71 -0.75 4.34 4.49 3klwA1 ARG 80 HB2 0.01 0.03 -0.19 -0.04 1.90 1.71 3klwA1 ARG 80 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 3klwA1 ARG 80 HG2 0.01 0.10 -0.05 -0.04 1.67 1.68 3klwA1 ARG 80 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 3klwA1 ARG 80 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 3klwA1 ARG 80 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 3klwA1 LYS 81 H 0.02 0.14 0.09 -0.55 8.42 8.11 3klwA1 LYS 81 HA 0.01 0.03 0.37 -0.75 4.32 3.97 3klwA1 LYS 81 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 3klwA1 LYS 81 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 3klwA1 LYS 81 HG2 0.01 0.04 -0.20 -0.04 1.46 1.27 3klwA1 LYS 81 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 3klwA1 LYS 81 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 3klwA1 LYS 81 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3klwA1 LYS 81 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 3klwA1 LYS 81 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3klwA1 ASP 82 H 0.01 0.12 0.21 -0.55 8.40 8.19 3klwA1 ASP 82 HA 0.01 0.02 0.34 -0.75 4.63 4.25 3klwA1 ASP 82 HB2 0.01 0.18 -0.06 -0.04 2.71 2.80 3klwA1 ASP 82 HB3 0.01 -0.02 0.19 -0.04 2.70 2.83 3klwA1 SER 83 H 0.01 0.55 -0.20 -0.55 8.46 8.28 3klwA1 SER 83 HA 0.01 0.12 0.66 -0.75 4.49 4.52 3klwA1 SER 83 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 3klwA1 SER 83 HB3 0.02 -0.10 0.20 -0.04 3.93 4.00 3klwA1 VAL 84 H 0.01 0.12 0.21 -0.55 8.24 8.03 3klwA1 VAL 84 HA 0.01 0.19 0.69 -0.75 4.13 4.26 3klwA1 VAL 84 HB 0.01 0.01 0.13 -0.04 2.12 2.22 3klwA1 VAL 84 HG13 0.01 0.02 0.03 -0.04 0.97 0.98 3klwA1 VAL 84 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.85 3klwA1 LYS 85 H 0.01 -0.06 -0.06 -0.55 8.42 7.75 3klwA1 LYS 85 HA 0.01 0.13 0.56 -0.75 4.32 4.26 3klwA1 LYS 85 HB2 0.01 -0.11 0.07 -0.04 1.87 1.80 3klwA1 LYS 85 HB3 0.01 0.09 0.01 -0.04 1.79 1.85 3klwA1 LYS 85 HG2 0.00 0.06 0.04 -0.04 1.46 1.53 3klwA1 LYS 85 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 3klwA1 LYS 85 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 3klwA1 LYS 85 HD3 0.00 0.03 -0.01 -0.04 1.68 1.67 3klwA1 LYS 85 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 3klwA1 LYS 85 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3klwA1 VAL 86 H 0.01 0.18 0.21 -0.55 8.24 8.09 3klwA1 VAL 86 HA 0.03 0.28 1.11 -0.75 4.13 4.80 3klwA1 VAL 86 HB 0.02 0.02 -0.07 -0.04 2.12 2.05 3klwA1 VAL 86 HG13 0.01 0.03 -0.28 -0.04 0.97 0.70 3klwA1 VAL 86 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.79 3klwA1 LYS 87 H 0.05 0.65 0.26 -0.55 8.42 8.82 3klwA1 LYS 87 HA -0.01 0.20 0.94 -0.75 4.32 4.70 3klwA1 LYS 87 HB2 0.01 -0.09 -0.19 -0.04 1.87 1.56 3klwA1 LYS 87 HB3 0.07 0.04 -0.07 -0.04 1.79 1.79 3klwA1 LYS 87 HG2 -0.15 0.02 -0.24 -0.04 1.46 1.05 3klwA1 LYS 87 HG3 -0.06 0.00 -0.18 -0.04 1.46 1.19 3klwA1 LYS 87 HD2 -0.08 0.04 -0.13 -0.04 1.69 1.48 3klwA1 LYS 87 HD3 -0.11 -0.03 -0.19 -0.04 1.68 1.31 3klwA1 LYS 87 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 3klwA1 LYS 87 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 3klwA1 LEU 88 H -0.05 0.59 0.28 -0.55 8.37 8.65 3klwA1 LEU 88 HA -0.05 0.17 0.74 -0.75 4.35 4.46 3klwA1 LEU 88 HB2 -0.04 -0.02 -0.11 -0.04 1.64 1.43 3klwA1 LEU 88 HB3 -0.06 0.01 0.04 -0.04 1.64 1.59 3klwA1 LEU 88 HG -0.09 -0.04 -0.56 -0.04 1.64 0.91 3klwA1 LEU 88 HD13 -0.06 0.03 -0.38 -0.04 0.93 0.48 3klwA1 LEU 88 HD23 -0.04 -0.01 -0.28 -0.04 0.89 0.52 3klwA1 HIS 89 H -0.24 0.91 0.30 -0.55 8.41 8.83 3klwA1 HIS 89 HA -0.27 0.11 0.85 -0.75 4.63 4.57 3klwA1 HIS 89 HB2 -1.98 0.02 0.22 -0.04 3.26 1.48 3klwA1 HIS 89 HB3 -0.70 0.02 0.03 -0.04 3.20 2.51 3klwA1 HIS 89 HD2 -0.22 0.13 -0.21 -0.04 6.97 6.63 3klwA1 HIS 89 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.63 3klwA1 LEU 90 H -0.15 0.64 0.28 -0.55 8.37 8.59 3klwA1 LEU 90 HA -0.06 0.04 0.39 -0.75 4.35 3.96 3klwA1 LEU 90 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 3klwA1 LEU 90 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.47 3klwA1 LEU 90 HG -0.10 0.05 -0.12 -0.04 1.64 1.43 3klwA1 LEU 90 HD13 -0.05 -0.01 -0.27 -0.04 0.93 0.55 3klwA1 LEU 90 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 3klwA1 GLN 91 H 0.01 0.55 0.59 -0.55 8.47 9.07 3klwA1 GLN 91 HA 0.06 0.13 0.89 -0.75 4.36 4.68 3klwA1 GLN 91 HB2 0.08 0.03 0.05 -0.04 2.15 2.26 3klwA1 GLN 91 HB3 0.08 -0.04 0.09 -0.04 2.02 2.12 3klwA1 GLN 91 HG2 0.22 0.02 0.03 -0.04 2.40 2.63 3klwA1 GLN 91 HG3 0.17 0.08 -0.06 -0.04 2.39 2.54 3klwA1 GLN 91 HE21 0.10 0.01 -0.00 -0.04 6.97 7.04 3klwA1 GLN 91 HE22 0.20 -0.01 0.02 -0.04 7.69 7.85 3klwA1 GLN 92 H 0.01 0.37 0.42 -0.55 8.47 8.72 3klwA1 GLN 92 HA 0.01 0.14 0.75 -0.75 4.36 4.51 3klwA1 GLN 92 HB2 0.01 -0.07 0.04 -0.04 2.15 2.10 3klwA1 GLN 92 HB3 0.01 0.05 0.01 -0.04 2.02 2.04 3klwA1 GLN 92 HG2 0.02 0.11 -0.00 -0.04 2.40 2.49 3klwA1 GLN 92 HG3 0.03 -0.07 -0.36 -0.04 2.39 1.95 3klwA1 GLN 92 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 3klwA1 GLN 92 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 3klwA1 ALA 93 H 0.00 0.33 0.21 -0.55 8.40 8.40 3klwA1 ALA 93 HA -0.00 0.36 0.77 -0.75 4.34 4.72 3klwA1 ALA 93 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.23 3klwA1 ARG 94 H 0.00 0.66 0.25 -0.55 8.46 8.82 3klwA1 ARG 94 HA 0.00 0.05 0.69 -0.75 4.34 4.33 3klwA1 ARG 94 HB2 0.00 -0.00 -0.02 -0.04 1.90 1.84 3klwA1 ARG 94 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.73 3klwA1 ARG 94 HG2 0.01 -0.07 -0.07 -0.04 1.67 1.49 3klwA1 ARG 94 HG3 0.00 0.29 0.20 -0.04 1.67 2.13 3klwA1 ARG 94 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 3klwA1 ARG 94 HD3 0.00 0.02 -0.20 -0.04 3.22 3.01 3klwA1 ARG 95 H 0.00 0.13 0.09 -0.55 8.46 8.13 3klwA1 ARG 95 HA -0.00 0.22 0.80 -0.75 4.34 4.60 3klwA1 ARG 95 HB2 -0.00 0.01 0.01 -0.04 1.90 1.88 3klwA1 ARG 95 HB3 -0.00 -0.06 0.16 -0.04 1.80 1.86 3klwA1 ARG 95 HG2 -0.00 -0.04 -0.24 -0.04 1.67 1.35 3klwA1 ARG 95 HG3 -0.00 0.08 -0.03 -0.04 1.67 1.68 3klwA1 ARG 95 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 3klwA1 ARG 95 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.16 3klwA1 ILE 96 H 0.00 0.47 0.34 -0.55 8.25 8.51 3klwA1 ILE 96 HA 0.00 0.02 0.53 -0.75 4.18 3.98 3klwA1 ILE 96 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 3klwA1 ILE 96 HG12 0.00 -0.04 -0.10 -0.04 1.49 1.32 3klwA1 ILE 96 HG13 0.00 0.20 -0.23 -0.04 1.21 1.15 3klwA1 ILE 96 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3klwA1 ILE 96 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 3klwA1 ALA 97 H 0.00 0.16 0.15 -0.55 8.40 8.16 3klwA1 ALA 97 HA -0.00 0.12 0.93 -0.75 4.34 4.64 3klwA1 ALA 97 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 3klwA1 GLY 98 H -0.00 0.13 0.03 -0.55 8.43 8.04 3klwA1 GLY 98 HA2 -0.00 0.11 0.26 -0.51 4.01 3.88 3klwA1 GLY 98 HA3 -0.00 0.06 0.19 -0.51 4.01 3.74