============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 28 0.840 53.593 24.740 -1.637 -99.200 -91.000 HIS 34 0.900 54.498 29.401 5.935 -99.200 -91.000 TRP 35 1.040 46.503 28.130 8.170 -99.200 -91.000 TRP6 35 1.020 44.451 27.231 7.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u6pA3 ALA 1 HA -0.00 -0.07 0.16 -0.75 4.34 3.67 1u6pA3 ALA 1 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.33 1u6pA3 THR 2 H -0.00 0.05 0.05 -0.55 8.28 7.84 1u6pA3 THR 2 HA -0.00 0.03 0.42 -0.75 4.39 4.09 1u6pA3 THR 2 HB -0.00 0.00 0.01 -0.04 4.32 4.30 1u6pA3 THR 2 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 1u6pA3 VAL 3 H -0.00 0.26 0.27 -0.55 8.24 8.21 1u6pA3 VAL 3 HA -0.00 0.09 0.73 -0.75 4.13 4.20 1u6pA3 VAL 3 HB -0.00 0.08 -0.06 -0.04 2.12 2.10 1u6pA3 VAL 3 HG13 -0.00 -0.05 -0.23 -0.04 0.97 0.65 1u6pA3 VAL 3 HG23 -0.00 0.03 -0.33 -0.04 0.95 0.61 1u6pA3 VAL 4 H -0.00 0.16 0.08 -0.55 8.24 7.93 1u6pA3 VAL 4 HA -0.00 0.13 0.77 -0.75 4.13 4.27 1u6pA3 VAL 4 HB -0.00 -0.01 0.17 -0.04 2.12 2.24 1u6pA3 VAL 4 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 1u6pA3 VAL 4 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1u6pA3 SER 5 H -0.00 0.17 0.11 -0.55 8.46 8.20 1u6pA3 SER 5 HA -0.00 0.03 0.37 -0.75 4.49 4.13 1u6pA3 SER 5 HB2 -0.00 0.02 -0.29 -0.04 3.95 3.64 1u6pA3 SER 5 HB3 -0.00 0.09 0.13 -0.04 3.93 4.12 1u6pA3 GLY 6 H -0.00 0.22 0.40 -0.55 8.43 8.50 1u6pA3 GLY 6 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 1u6pA3 GLY 6 HA3 -0.00 -0.08 0.28 -0.51 4.01 3.70 1u6pA3 GLN 7 H -0.00 0.01 0.12 -0.55 8.47 8.05 1u6pA3 GLN 7 HA -0.00 0.09 0.50 -0.75 4.36 4.19 1u6pA3 GLN 7 HB2 -0.00 -0.00 0.10 -0.04 2.15 2.20 1u6pA3 GLN 7 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 1u6pA3 GLN 7 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 1u6pA3 GLN 7 HG3 -0.00 0.00 0.02 -0.04 2.39 2.38 1u6pA3 GLN 7 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1u6pA3 GLN 7 HE22 -0.00 0.01 0.04 -0.04 7.69 7.70 1u6pA3 LYS 8 H -0.00 0.12 0.08 -0.55 8.42 8.06 1u6pA3 LYS 8 HA -0.00 0.24 0.96 -0.75 4.32 4.77 1u6pA3 LYS 8 HB2 -0.00 -0.02 0.01 -0.04 1.87 1.82 1u6pA3 LYS 8 HB3 -0.00 -0.03 0.16 -0.04 1.79 1.88 1u6pA3 LYS 8 HG2 -0.00 0.08 -0.00 -0.04 1.46 1.49 1u6pA3 LYS 8 HG3 -0.00 0.00 -0.01 -0.04 1.46 1.41 1u6pA3 LYS 8 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1u6pA3 LYS 8 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 1u6pA3 LYS 8 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1u6pA3 LYS 8 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1u6pA3 GLN 9 H -0.00 0.27 0.03 -0.55 8.47 8.23 1u6pA3 GLN 9 HA -0.00 0.17 0.96 -0.75 4.36 4.73 1u6pA3 GLN 9 HB2 -0.00 -0.01 -0.08 -0.04 2.15 2.01 1u6pA3 GLN 9 HB3 -0.00 0.07 -0.07 -0.04 2.02 1.97 1u6pA3 GLN 9 HG2 -0.00 0.05 0.00 -0.04 2.40 2.42 1u6pA3 GLN 9 HG3 -0.00 -0.17 0.15 -0.04 2.39 2.32 1u6pA3 GLN 9 HE21 -0.00 0.07 -0.05 -0.04 6.97 6.95 1u6pA3 GLN 9 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 1u6pA3 ASP 10 H -0.00 0.10 0.14 -0.55 8.40 8.09 1u6pA3 ASP 10 HA -0.00 0.04 0.41 -0.75 4.63 4.32 1u6pA3 ASP 10 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.78 1u6pA3 ASP 10 HB3 -0.00 0.05 0.03 -0.04 2.70 2.73 1u6pA3 ARG 11 H -0.00 0.19 0.28 -0.55 8.46 8.38 1u6pA3 ARG 11 HA -0.00 0.20 0.82 -0.75 4.34 4.61 1u6pA3 ARG 11 HB2 -0.00 0.13 -0.04 -0.04 1.90 1.94 1u6pA3 ARG 11 HB3 -0.00 -0.07 -0.04 -0.04 1.80 1.65 1u6pA3 ARG 11 HG2 -0.00 -0.06 0.00 -0.04 1.67 1.58 1u6pA3 ARG 11 HG3 -0.00 0.03 0.12 -0.04 1.67 1.78 1u6pA3 ARG 11 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.15 1u6pA3 ARG 11 HD3 -0.00 0.11 -0.14 -0.04 3.22 3.14 1u6pA3 GLN 12 H -0.00 0.18 0.02 -0.55 8.47 8.13 1u6pA3 GLN 12 HA -0.00 0.23 0.95 -0.75 4.36 4.77 1u6pA3 GLN 12 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.20 1u6pA3 GLN 12 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1u6pA3 GLN 12 HG2 -0.00 0.15 -0.02 -0.04 2.40 2.49 1u6pA3 GLN 12 HG3 -0.00 -0.03 -0.26 -0.04 2.39 2.06 1u6pA3 GLN 12 HE21 -0.00 0.04 0.00 -0.04 6.97 6.97 1u6pA3 GLN 12 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1u6pA3 GLY 13 H -0.00 0.21 0.03 -0.55 8.43 8.11 1u6pA3 GLY 13 HA2 -0.00 0.12 0.86 -0.51 4.01 4.47 1u6pA3 GLY 13 HA3 -0.00 0.03 0.28 -0.51 4.01 3.80 1u6pA3 GLY 14 H -0.00 0.06 0.09 -0.55 8.43 8.03 1u6pA3 GLY 14 HA2 -0.01 0.17 0.62 -0.51 4.01 4.29 1u6pA3 GLY 14 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.90 1u6pA3 GLU 15 H -0.01 0.31 0.24 -0.55 8.60 8.59 1u6pA3 GLU 15 HA -0.01 0.01 0.29 -0.75 4.29 3.83 1u6pA3 GLU 15 HB2 -0.01 0.12 -0.48 -0.04 2.09 1.68 1u6pA3 GLU 15 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.90 1u6pA3 GLU 15 HG2 -0.01 -0.11 0.14 -0.04 2.34 2.32 1u6pA3 GLU 15 HG3 -0.01 0.17 0.15 -0.04 2.34 2.60 1u6pA3 ARG 16 H -0.01 0.08 0.02 -0.55 8.46 8.00 1u6pA3 ARG 16 HA -0.01 0.18 0.64 -0.75 4.34 4.39 1u6pA3 ARG 16 HB2 -0.01 -0.07 -0.13 -0.04 1.90 1.64 1u6pA3 ARG 16 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.79 1u6pA3 ARG 16 HG2 -0.01 0.04 0.17 -0.04 1.67 1.82 1u6pA3 ARG 16 HG3 -0.01 0.06 0.05 -0.04 1.67 1.73 1u6pA3 ARG 16 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1u6pA3 ARG 16 HD3 -0.02 0.02 0.00 -0.04 3.22 3.19 1u6pA3 ARG 17 H -0.02 0.09 0.12 -0.55 8.46 8.10 1u6pA3 ARG 17 HA -0.02 0.04 0.42 -0.75 4.34 4.03 1u6pA3 ARG 17 HB2 -0.02 -0.01 -0.34 -0.04 1.90 1.49 1u6pA3 ARG 17 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 1u6pA3 ARG 17 HG2 -0.02 0.03 0.09 -0.04 1.67 1.73 1u6pA3 ARG 17 HG3 -0.01 0.08 -0.00 -0.04 1.67 1.69 1u6pA3 ARG 17 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1u6pA3 ARG 17 HD3 -0.03 -0.17 0.02 -0.04 3.22 3.00 1u6pA3 ARG 18 H -0.03 0.15 0.10 -0.55 8.46 8.13 1u6pA3 ARG 18 HA -0.04 0.22 0.51 -0.75 4.34 4.29 1u6pA3 ARG 18 HB2 -0.05 -0.05 0.20 -0.04 1.90 1.96 1u6pA3 ARG 18 HB3 -0.06 0.09 0.20 -0.04 1.80 2.00 1u6pA3 ARG 18 HG2 -0.04 0.08 0.03 -0.04 1.67 1.70 1u6pA3 ARG 18 HG3 -0.03 -0.10 0.01 -0.04 1.67 1.51 1u6pA3 ARG 18 HD2 -0.04 -0.02 0.06 -0.04 3.22 3.18 1u6pA3 ARG 18 HD3 -0.05 0.04 0.05 -0.04 3.22 3.22 1u6pA3 SER 19 H -0.03 0.71 -0.42 -0.55 8.46 8.17 1u6pA3 SER 19 HA -0.03 0.09 0.25 -0.75 4.49 4.05 1u6pA3 SER 19 HB2 -0.04 0.05 -0.35 -0.04 3.95 3.56 1u6pA3 SER 19 HB3 -0.04 0.02 0.18 -0.04 3.93 4.05 1u6pA3 GLN 20 H -0.03 -0.06 -0.48 -0.55 8.47 7.35 1u6pA3 GLN 20 HA -0.03 -0.04 0.15 -0.75 4.36 3.68 1u6pA3 GLN 20 HB2 -0.03 0.20 -0.29 -0.04 2.15 1.99 1u6pA3 GLN 20 HB3 -0.03 -0.03 0.17 -0.04 2.02 2.09 1u6pA3 GLN 20 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.32 1u6pA3 GLN 20 HG3 -0.02 -0.07 -0.09 -0.04 2.39 2.17 1u6pA3 GLN 20 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1u6pA3 GLN 20 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1u6pA3 LEU 21 H -0.05 0.09 -0.35 -0.55 8.37 7.51 1u6pA3 LEU 21 HA -0.10 0.06 0.28 -0.75 4.35 3.84 1u6pA3 LEU 21 HB2 -0.08 0.18 0.20 -0.04 1.64 1.89 1u6pA3 LEU 21 HB3 -0.09 -0.11 0.15 -0.04 1.64 1.54 1u6pA3 LEU 21 HG -0.13 0.02 0.00 -0.04 1.64 1.50 1u6pA3 LEU 21 HD13 -0.13 -0.04 0.04 -0.04 0.93 0.76 1u6pA3 LEU 21 HD23 -0.25 -0.01 -0.20 -0.04 0.89 0.39 1u6pA3 ASP 22 H -0.08 0.15 0.33 -0.55 8.40 8.24 1u6pA3 ASP 22 HA -0.04 0.09 0.43 -0.75 4.63 4.35 1u6pA3 ASP 22 HB2 -0.05 0.17 0.17 -0.04 2.71 2.97 1u6pA3 ASP 22 HB3 -0.04 -0.25 -0.09 -0.04 2.70 2.27 1u6pA3 ARG 23 H 0.01 0.17 0.16 -0.55 8.46 8.24 1u6pA3 ARG 23 HA -0.02 0.15 0.40 -0.75 4.34 4.12 1u6pA3 ARG 23 HB2 0.08 -0.02 0.10 -0.04 1.90 2.02 1u6pA3 ARG 23 HB3 0.19 0.03 0.10 -0.04 1.80 2.08 1u6pA3 ARG 23 HG2 0.03 0.01 0.07 -0.04 1.67 1.73 1u6pA3 ARG 23 HG3 0.07 0.01 0.05 -0.04 1.67 1.76 1u6pA3 ARG 23 HD2 0.17 0.01 0.10 -0.04 3.22 3.46 1u6pA3 ARG 23 HD3 0.04 0.03 0.00 -0.04 3.22 3.25 1u6pA3 ASP 24 H 0.01 -0.05 -0.69 -0.55 8.40 7.12 1u6pA3 ASP 24 HA 0.44 0.25 0.76 -0.75 4.63 5.32 1u6pA3 ASP 24 HB2 0.10 -0.07 -0.08 -0.04 2.71 2.62 1u6pA3 ASP 24 HB3 0.09 -0.02 0.10 -0.04 2.70 2.83 1u6pA3 GLN 25 H -0.20 0.59 -0.25 -0.55 8.47 8.06 1u6pA3 GLN 25 HA -0.12 0.07 1.00 -0.75 4.36 4.56 1u6pA3 GLN 25 HB2 -0.08 -0.06 -0.03 -0.04 2.15 1.94 1u6pA3 GLN 25 HB3 -0.13 -0.02 0.10 -0.04 2.02 1.93 1u6pA3 GLN 25 HG2 -0.11 0.16 -0.32 -0.04 2.40 2.09 1u6pA3 GLN 25 HG3 -0.10 -0.09 -0.31 -0.04 2.39 1.85 1u6pA3 GLN 25 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.81 1u6pA3 GLN 25 HE22 -0.04 0.05 0.02 -0.04 7.69 7.67 1u6pA3 CYS 26 H -0.23 0.50 0.00 -0.55 8.50 8.23 1u6pA3 CYS 26 HA -0.22 -0.10 0.45 -0.75 4.58 3.96 1u6pA3 CYS 26 HB2 -0.61 0.42 0.10 -0.04 2.97 2.84 1u6pA3 CYS 26 HB3 -0.21 -0.36 0.18 -0.04 2.97 2.55 1u6pA3 ALA 27 H -0.14 0.02 0.22 -0.55 8.40 7.96 1u6pA3 ALA 27 HA -0.10 0.26 0.71 -0.75 4.34 4.46 1u6pA3 ALA 27 HB3 -0.15 0.03 0.15 -0.04 1.41 1.40 1u6pA3 TYR 28 H 0.09 -0.18 -0.50 -0.55 8.29 7.15 1u6pA3 TYR 28 HA -0.02 0.32 0.94 -0.75 4.56 5.05 1u6pA3 TYR 28 HB2 0.02 -0.03 -0.01 -0.04 3.06 2.99 1u6pA3 TYR 28 HB3 0.05 -0.20 0.16 -0.04 2.98 2.95 1u6pA3 TYR 28 HD2 0.03 0.01 -0.24 -0.04 7.15 6.91 1u6pA3 TYR 28 HE2 0.02 0.04 -0.07 -0.04 6.85 6.79 1u6pA3 CYS 29 H 0.25 -0.01 0.10 -0.55 8.50 8.29 1u6pA3 CYS 29 HA 0.16 0.28 0.71 -0.75 4.58 4.98 1u6pA3 CYS 29 HB2 0.12 0.10 0.09 -0.04 2.97 3.24 1u6pA3 CYS 29 HB3 0.24 0.02 0.04 -0.04 2.97 3.22 1u6pA3 LYS 30 H 0.02 -0.17 -0.24 -0.55 8.42 7.48 1u6pA3 LYS 30 HA -0.05 0.35 0.26 -0.75 4.32 4.11 1u6pA3 LYS 30 HB2 -0.01 0.18 -0.48 -0.04 1.87 1.52 1u6pA3 LYS 30 HB3 -0.02 -0.02 0.22 -0.04 1.79 1.93 1u6pA3 LYS 30 HG2 -0.03 -0.00 -0.03 -0.04 1.46 1.36 1u6pA3 LYS 30 HG3 -0.05 0.06 -0.01 -0.04 1.46 1.42 1u6pA3 LYS 30 HD2 -0.02 -0.02 -0.47 -0.04 1.69 1.13 1u6pA3 LYS 30 HD3 -0.04 -0.01 -0.15 -0.04 1.68 1.44 1u6pA3 LYS 30 HE2 -0.06 0.03 -0.10 -0.04 2.99 2.82 1u6pA3 LYS 30 HE3 -0.06 0.06 -0.28 -0.04 2.99 2.67 1u6pA3 GLU 31 H -0.07 -0.15 -0.18 -0.55 8.60 7.66 1u6pA3 GLU 31 HA -0.04 0.21 0.74 -0.75 4.29 4.45 1u6pA3 GLU 31 HB2 -0.10 -0.13 0.09 -0.04 2.09 1.91 1u6pA3 GLU 31 HB3 0.01 0.10 -0.04 -0.04 1.99 2.01 1u6pA3 GLU 31 HG2 0.04 0.08 -0.06 -0.04 2.34 2.37 1u6pA3 GLU 31 HG3 0.05 0.03 -0.25 -0.04 2.34 2.13 1u6pA3 LYS 32 H -0.05 0.23 0.21 -0.55 8.42 8.26 1u6pA3 LYS 32 HA -0.09 -0.04 0.70 -0.75 4.32 4.14 1u6pA3 LYS 32 HB2 -0.02 0.04 0.05 -0.04 1.87 1.89 1u6pA3 LYS 32 HB3 -0.04 0.03 0.12 -0.04 1.79 1.86 1u6pA3 LYS 32 HG2 -0.01 -0.04 0.23 -0.04 1.46 1.60 1u6pA3 LYS 32 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1u6pA3 LYS 32 HD2 -0.02 0.03 0.09 -0.04 1.69 1.74 1u6pA3 LYS 32 HD3 -0.01 0.02 0.14 -0.04 1.68 1.78 1u6pA3 LYS 32 HE2 0.00 -0.01 0.05 -0.04 2.99 2.98 1u6pA3 LYS 32 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1u6pA3 GLY 33 H -0.03 0.49 0.26 -0.55 8.43 8.61 1u6pA3 GLY 33 HA2 0.05 -0.01 0.39 -0.51 4.01 3.94 1u6pA3 GLY 33 HA3 0.05 0.14 0.77 -0.51 4.01 4.46 1u6pA3 HIS 34 H -0.19 0.20 -0.05 -0.55 8.41 7.82 1u6pA3 HIS 34 HA 0.15 0.22 0.91 -0.75 4.63 5.16 1u6pA3 HIS 34 HB2 0.08 0.06 0.05 -0.04 3.26 3.42 1u6pA3 HIS 34 HB3 0.05 0.01 -0.04 -0.04 3.20 3.19 1u6pA3 HIS 34 HD2 0.04 0.24 -0.56 -0.04 6.97 6.65 1u6pA3 HIS 34 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1u6pA3 TRP 35 H 0.42 0.18 0.08 -0.55 7.97 8.10 1u6pA3 TRP 35 HA 0.01 0.21 0.54 -0.75 4.62 4.63 1u6pA3 TRP 35 HB2 0.04 0.08 0.06 -0.04 3.23 3.37 1u6pA3 TRP 35 HB3 0.04 -0.17 0.03 -0.04 3.23 3.08 1u6pA3 TRP 35 HD1 0.01 -0.01 -0.35 -0.04 7.22 6.83 1u6pA3 TRP 35 HE1 0.00 0.26 0.15 -0.04 10.20 10.56 1u6pA3 TRP 35 HE3 0.02 -0.13 0.02 -0.04 7.59 7.47 1u6pA3 TRP 35 HZ2 0.00 0.12 0.10 -0.04 7.44 7.62 1u6pA3 TRP 35 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.11 1u6pA3 TRP 35 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 1u6pA3 ALA 36 H 0.01 0.23 0.18 -0.55 8.40 8.27 1u6pA3 ALA 36 HA 0.14 0.03 0.43 -0.75 4.34 4.19 1u6pA3 ALA 36 HB3 0.10 -0.02 0.07 -0.04 1.41 1.52 1u6pA3 LYS 37 H 0.31 0.06 -0.22 -0.55 8.42 8.01 1u6pA3 LYS 37 HA 0.11 0.15 0.42 -0.75 4.32 4.25 1u6pA3 LYS 37 HB2 0.21 -0.01 -0.02 -0.04 1.87 2.01 1u6pA3 LYS 37 HB3 0.11 0.09 0.11 -0.04 1.79 2.05 1u6pA3 LYS 37 HG2 0.33 -0.16 0.05 -0.04 1.46 1.64 1u6pA3 LYS 37 HG3 0.26 0.05 0.02 -0.04 1.46 1.76 1u6pA3 LYS 37 HD2 0.11 0.06 0.02 -0.04 1.69 1.85 1u6pA3 LYS 37 HD3 0.13 0.01 -0.07 -0.04 1.68 1.71 1u6pA3 LYS 37 HE2 0.19 -0.01 0.00 -0.04 2.99 3.13 1u6pA3 LYS 37 HE3 0.11 0.04 -0.00 -0.04 2.99 3.10 1u6pA3 ASP 38 H 0.20 0.31 -0.89 -0.55 8.40 7.47 1u6pA3 ASP 38 HA 0.02 0.28 0.85 -0.75 4.63 5.03 1u6pA3 ASP 38 HB2 0.13 -0.14 -0.09 -0.04 2.71 2.57 1u6pA3 ASP 38 HB3 0.13 -0.06 0.10 -0.04 2.70 2.83 1u6pA3 CYS 39 H 0.02 0.42 -0.15 -0.55 8.50 8.24 1u6pA3 CYS 39 HA -0.14 0.11 0.51 -0.75 4.58 4.30 1u6pA3 CYS 39 HB2 0.02 -0.12 0.21 -0.04 2.97 3.04 1u6pA3 CYS 39 HB3 -0.40 0.07 0.18 -0.04 2.97 2.79 1u6pA3 PRO 40 HA -0.14 0.20 0.42 -0.51 4.44 4.42 1u6pA3 PRO 40 HB2 -0.10 0.03 0.06 -0.04 2.28 2.24 1u6pA3 PRO 40 HB3 -0.15 0.05 0.10 -0.04 2.02 1.98 1u6pA3 PRO 40 HG2 -0.12 0.01 0.02 -0.04 2.03 1.90 1u6pA3 PRO 40 HG3 -0.31 0.05 0.07 -0.04 2.03 1.80 1u6pA3 PRO 40 HD2 -0.16 -0.03 0.18 -0.04 3.68 3.63 1u6pA3 PRO 40 HD3 -1.02 0.22 0.27 -0.04 3.65 3.08 1u6pA3 LYS 41 H -0.26 -0.10 -0.66 -0.55 8.42 6.84 1u6pA3 LYS 41 HA -0.07 0.19 0.57 -0.75 4.32 4.25 1u6pA3 LYS 41 HB2 -0.18 -0.11 -0.01 -0.04 1.87 1.52 1u6pA3 LYS 41 HB3 -0.55 0.01 -0.11 -0.04 1.79 1.10 1u6pA3 LYS 41 HG2 0.19 0.01 -0.01 -0.04 1.46 1.60 1u6pA3 LYS 41 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 1u6pA3 LYS 41 HD2 0.31 -0.02 -0.06 -0.04 1.69 1.88 1u6pA3 LYS 41 HD3 0.13 0.03 -0.03 -0.04 1.68 1.77 1u6pA3 LYS 41 HE2 0.03 0.05 -0.09 -0.04 2.99 2.93 1u6pA3 LYS 41 HE3 0.08 -0.11 -0.04 -0.04 2.99 2.88 1u6pA3 LYS 42 H -0.29 0.17 -0.27 -0.55 8.42 7.48 1u6pA3 LYS 42 HA -0.10 -0.03 0.28 -0.75 4.32 3.72 1u6pA3 LYS 42 HB2 -0.10 0.14 0.05 -0.04 1.87 1.92 1u6pA3 LYS 42 HB3 -0.04 0.06 -0.11 -0.04 1.79 1.65 1u6pA3 LYS 42 HG2 -0.24 -0.14 0.05 -0.04 1.46 1.08 1u6pA3 LYS 42 HG3 -0.13 0.06 0.07 -0.04 1.46 1.42 1u6pA3 LYS 42 HD2 -0.00 0.10 -0.01 -0.04 1.69 1.73 1u6pA3 LYS 42 HD3 0.03 -0.06 0.01 -0.04 1.68 1.61 1u6pA3 LYS 42 HE2 0.02 0.19 0.10 -0.04 2.99 3.26 1u6pA3 LYS 42 HE3 0.02 0.11 0.04 -0.04 2.99 3.12 1u6pA3 PRO 43 HA -0.00 0.14 0.52 -0.51 4.44 4.58 1u6pA3 PRO 43 HB2 0.02 -0.03 0.01 -0.04 2.28 2.25 1u6pA3 PRO 43 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 1u6pA3 PRO 43 HG2 0.06 -0.05 0.11 -0.04 2.03 2.11 1u6pA3 PRO 43 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 1u6pA3 PRO 43 HD2 0.06 -0.01 0.17 -0.04 3.68 3.87 1u6pA3 PRO 43 HD3 0.06 0.17 0.06 -0.04 3.65 3.89 1u6pA3 ARG 44 H 0.02 0.09 -0.01 -0.55 8.46 8.01 1u6pA3 ARG 44 HA 0.01 0.09 0.44 -0.75 4.34 4.12 1u6pA3 ARG 44 HB2 0.03 -0.03 0.11 -0.04 1.90 1.97 1u6pA3 ARG 44 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 1u6pA3 ARG 44 HG2 0.01 -0.10 -0.11 -0.04 1.67 1.43 1u6pA3 ARG 44 HG3 0.01 0.04 -0.02 -0.04 1.67 1.67 1u6pA3 ARG 44 HD2 0.02 0.01 0.00 -0.04 3.22 3.20 1u6pA3 ARG 44 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1u6pA3 GLY 45 H 0.00 0.40 0.27 -0.55 8.43 8.55 1u6pA3 GLY 45 HA2 -0.00 0.21 0.49 -0.51 4.01 4.19 1u6pA3 GLY 45 HA3 -0.01 0.11 0.15 -0.51 4.01 3.75 1u6pA3 PRO 46 HA -0.01 0.11 0.38 -0.51 4.44 4.41 1u6pA3 PRO 46 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.26 1u6pA3 PRO 46 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1u6pA3 PRO 46 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 1u6pA3 PRO 46 HG3 -0.00 0.02 0.09 -0.04 2.03 2.09 1u6pA3 PRO 46 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1u6pA3 PRO 46 HD3 -0.00 0.12 0.29 -0.04 3.65 4.02 1u6pA3 ARG 47 H 0.00 0.25 -0.16 -0.55 8.46 8.00 1u6pA3 ARG 47 HA 0.01 0.14 0.38 -0.75 4.34 4.11 1u6pA3 ARG 47 HB2 0.00 0.02 -0.39 -0.04 1.90 1.49 1u6pA3 ARG 47 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.69 1u6pA3 ARG 47 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 1u6pA3 ARG 47 HG3 0.01 0.11 0.14 -0.04 1.67 1.89 1u6pA3 ARG 47 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1u6pA3 ARG 47 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1u6pA3 GLY 48 H 0.01 0.20 -0.06 -0.55 8.43 8.04 1u6pA3 GLY 48 HA2 0.01 0.23 0.89 -0.51 4.01 4.63 1u6pA3 GLY 48 HA3 0.01 -0.01 0.26 -0.51 4.01 3.77 1u6pA3 PRO 49 HA 0.01 0.06 0.52 -0.51 4.44 4.52 1u6pA3 PRO 49 HB2 0.01 0.03 -0.11 -0.04 2.28 2.17 1u6pA3 PRO 49 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 1u6pA3 PRO 49 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 1u6pA3 PRO 49 HG3 0.01 0.03 -0.01 -0.04 2.03 2.01 1u6pA3 PRO 49 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1u6pA3 PRO 49 HD3 0.01 0.29 -0.18 -0.04 3.65 3.72 1u6pA3 ARG 50 H 0.01 0.13 0.15 -0.55 8.46 8.19 1u6pA3 ARG 50 HA 0.01 0.24 0.99 -0.75 4.34 4.82 1u6pA3 ARG 50 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 1u6pA3 ARG 50 HB3 0.01 0.01 0.11 -0.04 1.80 1.88 1u6pA3 ARG 50 HG2 0.01 0.03 0.01 -0.04 1.67 1.67 1u6pA3 ARG 50 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 1u6pA3 ARG 50 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 1u6pA3 ARG 50 HD3 0.01 0.18 -0.01 -0.04 3.22 3.36 1u6pA3 PRO 51 HA 0.00 0.10 0.49 -0.51 4.44 4.52 1u6pA3 PRO 51 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 1u6pA3 PRO 51 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 1u6pA3 PRO 51 HG2 0.00 0.01 0.00 -0.04 2.03 2.00 1u6pA3 PRO 51 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1u6pA3 PRO 51 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1u6pA3 PRO 51 HD3 0.01 0.36 0.19 -0.04 3.65 4.17 1u6pA3 GLN 52 H 0.00 0.29 0.22 -0.55 8.47 8.44 1u6pA3 GLN 52 HA 0.00 0.10 0.47 -0.75 4.36 4.18 1u6pA3 GLN 52 HB2 0.00 -0.07 0.10 -0.04 2.15 2.13 1u6pA3 GLN 52 HB3 0.00 0.21 -0.15 -0.04 2.02 2.04 1u6pA3 GLN 52 HG2 0.00 -0.01 -0.09 -0.04 2.40 2.27 1u6pA3 GLN 52 HG3 0.00 -0.03 -0.17 -0.04 2.39 2.16 1u6pA3 GLN 52 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 1u6pA3 GLN 52 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1u6pA3 THR 53 H 0.00 0.16 0.01 -0.55 8.28 7.90 1u6pA3 THR 53 HA 0.00 0.13 0.58 -0.75 4.39 4.34 1u6pA3 THR 53 HB 0.00 0.09 -0.18 -0.04 4.32 4.19 1u6pA3 THR 53 HG23 0.00 0.00 0.01 -0.04 1.22 1.19 1u6pA3 SER 54 H 0.00 0.35 0.11 -0.55 8.46 8.38 1u6pA3 SER 54 HA 0.00 0.10 0.48 -0.75 4.49 4.32 1u6pA3 SER 54 HB2 0.00 -0.07 -0.36 -0.04 3.95 3.49 1u6pA3 SER 54 HB3 0.00 0.02 -0.15 -0.04 3.93 3.76 1u6pA3 LEU 55 H 0.00 0.09 0.16 -0.55 8.37 8.08 1u6pA3 LEU 55 HA 0.00 0.23 0.93 -0.75 4.35 4.76 1u6pA3 LEU 55 HB2 0.00 0.03 0.02 -0.04 1.64 1.65 1u6pA3 LEU 55 HB3 0.00 0.02 -0.00 -0.04 1.64 1.62 1u6pA3 LEU 55 HG 0.00 -0.13 0.18 -0.04 1.64 1.65 1u6pA3 LEU 55 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1u6pA3 LEU 55 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1u6pA3 LEU 56 H 0.00 0.15 0.07 -0.55 8.37 8.05 1u6pA3 LEU 56 HA 0.00 0.22 0.38 -0.75 4.35 4.20 1u6pA3 LEU 56 HB2 0.00 -0.06 -0.18 -0.04 1.64 1.37 1u6pA3 LEU 56 HB3 0.00 0.02 0.04 -0.04 1.64 1.66 1u6pA3 LEU 56 HG 0.00 0.06 0.14 -0.04 1.64 1.80 1u6pA3 LEU 56 HD13 0.00 -0.04 -0.17 -0.04 0.93 0.69 1u6pA3 LEU 56 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85