============================================================================= 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 53.751 24.531 -1.728 -99.200 -91.000 HIS 34 0.900 54.483 29.352 5.845 -99.200 -91.000 TRP 35 1.040 46.571 27.996 8.239 -99.200 -91.000 TRP6 35 1.020 44.568 26.973 7.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u6pA6 ALA 1 HA -0.00 -0.09 0.22 -0.75 4.34 3.71 1u6pA6 ALA 1 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.35 1u6pA6 THR 2 H -0.00 0.20 0.08 -0.55 8.28 8.01 1u6pA6 THR 2 HA -0.00 0.10 0.66 -0.75 4.39 4.39 1u6pA6 THR 2 HB -0.00 0.13 -0.25 -0.04 4.32 4.16 1u6pA6 THR 2 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1u6pA6 VAL 3 H -0.00 0.28 0.12 -0.55 8.24 8.08 1u6pA6 VAL 3 HA -0.00 0.14 0.93 -0.75 4.13 4.44 1u6pA6 VAL 3 HB -0.00 0.06 -0.01 -0.04 2.12 2.12 1u6pA6 VAL 3 HG13 -0.00 0.06 -0.22 -0.04 0.97 0.77 1u6pA6 VAL 3 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.86 1u6pA6 VAL 4 H -0.00 0.14 0.12 -0.55 8.24 7.94 1u6pA6 VAL 4 HA -0.00 0.08 0.54 -0.75 4.13 4.00 1u6pA6 VAL 4 HB -0.00 0.01 0.00 -0.04 2.12 2.09 1u6pA6 VAL 4 HG13 -0.00 0.02 -0.00 -0.04 0.97 0.94 1u6pA6 VAL 4 HG23 -0.00 -0.00 0.10 -0.04 0.95 1.01 1u6pA6 SER 5 H -0.00 0.24 0.16 -0.55 8.46 8.31 1u6pA6 SER 5 HA -0.00 0.08 0.81 -0.75 4.49 4.61 1u6pA6 SER 5 HB2 -0.00 0.04 -0.19 -0.04 3.95 3.75 1u6pA6 SER 5 HB3 -0.00 0.06 0.10 -0.04 3.93 4.05 1u6pA6 GLY 6 H -0.00 0.09 0.02 -0.55 8.43 7.99 1u6pA6 GLY 6 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 1u6pA6 GLY 6 HA3 -0.00 -0.03 0.41 -0.51 4.01 3.88 1u6pA6 GLN 7 H -0.00 0.21 0.18 -0.55 8.47 8.32 1u6pA6 GLN 7 HA -0.00 0.22 0.77 -0.75 4.36 4.59 1u6pA6 GLN 7 HB2 -0.00 -0.03 -0.16 -0.04 2.15 1.92 1u6pA6 GLN 7 HB3 -0.00 -0.03 -0.08 -0.04 2.02 1.87 1u6pA6 GLN 7 HG2 -0.00 -0.04 0.08 -0.04 2.40 2.39 1u6pA6 GLN 7 HG3 -0.00 0.13 0.07 -0.04 2.39 2.55 1u6pA6 GLN 7 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.96 1u6pA6 GLN 7 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1u6pA6 LYS 8 H -0.00 0.31 0.13 -0.55 8.42 8.30 1u6pA6 LYS 8 HA -0.00 0.10 0.70 -0.75 4.32 4.36 1u6pA6 LYS 8 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.85 1u6pA6 LYS 8 HB3 -0.00 0.04 -0.23 -0.04 1.79 1.56 1u6pA6 LYS 8 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 1u6pA6 LYS 8 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.36 1u6pA6 LYS 8 HD2 -0.00 0.04 -0.15 -0.04 1.69 1.54 1u6pA6 LYS 8 HD3 -0.00 0.01 -0.11 -0.04 1.68 1.53 1u6pA6 LYS 8 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.88 1u6pA6 LYS 8 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.89 1u6pA6 GLN 9 H -0.00 0.16 0.09 -0.55 8.47 8.17 1u6pA6 GLN 9 HA -0.00 0.05 0.54 -0.75 4.36 4.19 1u6pA6 GLN 9 HB2 -0.00 -0.01 0.18 -0.04 2.15 2.28 1u6pA6 GLN 9 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1u6pA6 GLN 9 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 1u6pA6 GLN 9 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.32 1u6pA6 GLN 9 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1u6pA6 GLN 9 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1u6pA6 ASP 10 H -0.00 0.17 0.08 -0.55 8.40 8.10 1u6pA6 ASP 10 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 1u6pA6 ASP 10 HB2 -0.00 -0.05 -0.55 -0.04 2.71 2.06 1u6pA6 ASP 10 HB3 -0.01 0.01 -0.08 -0.04 2.70 2.58 1u6pA6 ARG 11 H -0.01 0.11 0.11 -0.55 8.46 8.13 1u6pA6 ARG 11 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1u6pA6 ARG 11 HB2 -0.01 -0.01 0.18 -0.04 1.90 2.03 1u6pA6 ARG 11 HB3 -0.01 -0.00 -0.02 -0.04 1.80 1.73 1u6pA6 ARG 11 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 1u6pA6 ARG 11 HG3 -0.01 0.02 0.05 -0.04 1.67 1.70 1u6pA6 ARG 11 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1u6pA6 ARG 11 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1u6pA6 GLN 12 H -0.01 0.13 0.20 -0.55 8.47 8.25 1u6pA6 GLN 12 HA -0.01 0.14 0.68 -0.75 4.36 4.41 1u6pA6 GLN 12 HB2 -0.01 0.04 0.19 -0.04 2.15 2.33 1u6pA6 GLN 12 HB3 -0.01 -0.03 0.27 -0.04 2.02 2.21 1u6pA6 GLN 12 HG2 -0.01 0.00 0.04 -0.04 2.40 2.40 1u6pA6 GLN 12 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.36 1u6pA6 GLN 12 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 1u6pA6 GLN 12 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.60 1u6pA6 GLY 13 H -0.01 0.35 -0.04 -0.55 8.43 8.18 1u6pA6 GLY 13 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1u6pA6 GLY 13 HA3 -0.01 0.01 0.26 -0.51 4.01 3.75 1u6pA6 GLY 14 H -0.01 0.14 0.03 -0.55 8.43 8.03 1u6pA6 GLY 14 HA2 -0.01 0.21 0.86 -0.51 4.01 4.55 1u6pA6 GLY 14 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1u6pA6 GLU 15 H -0.01 0.38 -0.03 -0.55 8.60 8.38 1u6pA6 GLU 15 HA -0.02 0.04 0.49 -0.75 4.29 4.04 1u6pA6 GLU 15 HB2 -0.03 -0.09 -0.05 -0.04 2.09 1.88 1u6pA6 GLU 15 HB3 -0.02 0.16 -0.13 -0.04 1.99 1.97 1u6pA6 GLU 15 HG2 -0.02 -0.10 -0.23 -0.04 2.34 1.95 1u6pA6 GLU 15 HG3 -0.02 0.08 -0.17 -0.04 2.34 2.19 1u6pA6 ARG 16 H -0.02 -0.04 0.07 -0.55 8.46 7.91 1u6pA6 ARG 16 HA -0.02 0.31 1.02 -0.75 4.34 4.90 1u6pA6 ARG 16 HB2 -0.01 0.05 -0.03 -0.04 1.90 1.87 1u6pA6 ARG 16 HB3 -0.02 -0.14 0.11 -0.04 1.80 1.71 1u6pA6 ARG 16 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1u6pA6 ARG 16 HG3 -0.02 0.03 -0.25 -0.04 1.67 1.39 1u6pA6 ARG 16 HD2 -0.01 0.05 0.05 -0.04 3.22 3.27 1u6pA6 ARG 16 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1u6pA6 ARG 17 H -0.03 -0.09 0.08 -0.55 8.46 7.87 1u6pA6 ARG 17 HA -0.03 0.29 0.78 -0.75 4.34 4.63 1u6pA6 ARG 17 HB2 -0.02 0.06 -0.18 -0.04 1.90 1.72 1u6pA6 ARG 17 HB3 -0.03 -0.11 0.11 -0.04 1.80 1.73 1u6pA6 ARG 17 HG2 -0.03 -0.01 -0.05 -0.04 1.67 1.54 1u6pA6 ARG 17 HG3 -0.03 0.03 0.05 -0.04 1.67 1.67 1u6pA6 ARG 17 HD2 -0.02 0.08 0.04 -0.04 3.22 3.28 1u6pA6 ARG 17 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1u6pA6 ARG 18 H -0.03 0.17 0.07 -0.55 8.46 8.12 1u6pA6 ARG 18 HA -0.05 0.31 0.95 -0.75 4.34 4.79 1u6pA6 ARG 18 HB2 -0.04 0.06 0.17 -0.04 1.90 2.05 1u6pA6 ARG 18 HB3 -0.06 -0.06 0.22 -0.04 1.80 1.87 1u6pA6 ARG 18 HG2 -0.06 0.07 -0.00 -0.04 1.67 1.63 1u6pA6 ARG 18 HG3 -0.04 -0.09 -0.21 -0.04 1.67 1.29 1u6pA6 ARG 18 HD2 -0.03 0.00 0.03 -0.04 3.22 3.18 1u6pA6 ARG 18 HD3 -0.04 0.05 0.02 -0.04 3.22 3.20 1u6pA6 SER 19 H -0.03 0.21 -0.40 -0.55 8.46 7.69 1u6pA6 SER 19 HA -0.02 -0.03 0.34 -0.75 4.49 4.02 1u6pA6 SER 19 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 1u6pA6 SER 19 HB3 -0.03 -0.01 0.01 -0.04 3.93 3.85 1u6pA6 GLN 20 H -0.04 -0.04 -0.61 -0.55 8.47 7.24 1u6pA6 GLN 20 HA -0.03 0.18 0.51 -0.75 4.36 4.27 1u6pA6 GLN 20 HB2 -0.03 -0.03 -0.30 -0.04 2.15 1.75 1u6pA6 GLN 20 HB3 -0.03 -0.05 0.15 -0.04 2.02 2.05 1u6pA6 GLN 20 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.34 1u6pA6 GLN 20 HG3 -0.02 0.15 0.15 -0.04 2.39 2.63 1u6pA6 GLN 20 HE21 -0.02 0.06 0.01 -0.04 6.97 6.99 1u6pA6 GLN 20 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1u6pA6 LEU 21 H -0.06 0.36 -0.01 -0.55 8.37 8.12 1u6pA6 LEU 21 HA -0.10 0.05 0.43 -0.75 4.35 3.97 1u6pA6 LEU 21 HB2 -0.09 -0.10 0.14 -0.04 1.64 1.55 1u6pA6 LEU 21 HB3 -0.09 0.01 0.18 -0.04 1.64 1.70 1u6pA6 LEU 21 HG -0.15 -0.03 -0.02 -0.04 1.64 1.40 1u6pA6 LEU 21 HD13 -0.15 -0.02 0.00 -0.04 0.93 0.72 1u6pA6 LEU 21 HD23 -0.27 -0.03 -0.21 -0.04 0.89 0.34 1u6pA6 ASP 22 H -0.10 0.18 0.28 -0.55 8.40 8.22 1u6pA6 ASP 22 HA -0.05 0.14 0.43 -0.75 4.63 4.40 1u6pA6 ASP 22 HB2 -0.05 0.17 0.12 -0.04 2.71 2.92 1u6pA6 ASP 22 HB3 -0.06 -0.18 -0.08 -0.04 2.70 2.34 1u6pA6 ARG 23 H 0.00 0.19 0.15 -0.55 8.46 8.24 1u6pA6 ARG 23 HA -0.02 0.15 0.40 -0.75 4.34 4.11 1u6pA6 ARG 23 HB2 0.09 -0.02 0.09 -0.04 1.90 2.02 1u6pA6 ARG 23 HB3 0.20 0.03 0.12 -0.04 1.80 2.11 1u6pA6 ARG 23 HG2 0.03 0.00 0.07 -0.04 1.67 1.73 1u6pA6 ARG 23 HG3 0.07 0.01 0.05 -0.04 1.67 1.77 1u6pA6 ARG 23 HD2 0.16 0.01 0.08 -0.04 3.22 3.43 1u6pA6 ARG 23 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1u6pA6 ASP 24 H -0.00 -0.07 -0.72 -0.55 8.40 7.05 1u6pA6 ASP 24 HA 0.43 0.26 0.76 -0.75 4.63 5.31 1u6pA6 ASP 24 HB2 0.11 -0.05 -0.14 -0.04 2.71 2.59 1u6pA6 ASP 24 HB3 0.07 -0.02 0.01 -0.04 2.70 2.71 1u6pA6 GLN 25 H -0.24 0.57 -0.24 -0.55 8.47 8.02 1u6pA6 GLN 25 HA -0.14 0.11 0.98 -0.75 4.36 4.56 1u6pA6 GLN 25 HB2 -0.09 -0.04 -0.05 -0.04 2.15 1.94 1u6pA6 GLN 25 HB3 -0.15 -0.08 0.11 -0.04 2.02 1.86 1u6pA6 GLN 25 HG2 -0.14 0.12 -0.40 -0.04 2.40 1.95 1u6pA6 GLN 25 HG3 -0.10 -0.02 -0.33 -0.04 2.39 1.90 1u6pA6 GLN 25 HE21 -0.12 0.05 -0.17 -0.04 6.97 6.69 1u6pA6 GLN 25 HE22 -0.07 -0.05 -0.24 -0.04 7.69 7.29 1u6pA6 CYS 26 H -0.25 0.58 0.03 -0.55 8.50 8.32 1u6pA6 CYS 26 HA -0.25 -0.07 0.44 -0.75 4.58 3.96 1u6pA6 CYS 26 HB2 -0.68 0.41 0.07 -0.04 2.97 2.72 1u6pA6 CYS 26 HB3 -0.21 -0.41 0.20 -0.04 2.97 2.51 1u6pA6 ALA 27 H -0.14 0.04 0.20 -0.55 8.40 7.95 1u6pA6 ALA 27 HA -0.11 0.22 0.69 -0.75 4.34 4.38 1u6pA6 ALA 27 HB3 -0.15 0.03 0.16 -0.04 1.41 1.41 1u6pA6 TYR 28 H 0.07 -0.20 -0.59 -0.55 8.29 7.02 1u6pA6 TYR 28 HA -0.02 0.32 0.91 -0.75 4.56 5.01 1u6pA6 TYR 28 HB2 0.01 -0.02 -0.07 -0.04 3.06 2.94 1u6pA6 TYR 28 HB3 0.04 -0.20 0.13 -0.04 2.98 2.91 1u6pA6 TYR 28 HD2 0.03 -0.02 -0.16 -0.04 7.15 6.96 1u6pA6 TYR 28 HE2 0.02 0.04 -0.07 -0.04 6.85 6.80 1u6pA6 CYS 29 H 0.23 -0.03 0.10 -0.55 8.50 8.25 1u6pA6 CYS 29 HA 0.10 0.29 0.74 -0.75 4.58 4.95 1u6pA6 CYS 29 HB2 0.13 0.10 0.08 -0.04 2.97 3.23 1u6pA6 CYS 29 HB3 0.27 0.03 0.03 -0.04 2.97 3.27 1u6pA6 LYS 30 H 0.00 -0.18 -0.15 -0.55 8.42 7.54 1u6pA6 LYS 30 HA -0.07 0.33 0.26 -0.75 4.32 4.09 1u6pA6 LYS 30 HB2 -0.02 0.16 -0.55 -0.04 1.87 1.42 1u6pA6 LYS 30 HB3 -0.03 -0.01 0.22 -0.04 1.79 1.93 1u6pA6 LYS 30 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 1u6pA6 LYS 30 HG3 -0.06 0.03 -0.03 -0.04 1.46 1.35 1u6pA6 LYS 30 HD2 -0.05 0.04 -0.36 -0.04 1.69 1.29 1u6pA6 LYS 30 HD3 -0.05 -0.01 -0.13 -0.04 1.68 1.46 1u6pA6 LYS 30 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 1u6pA6 LYS 30 HE3 -0.07 0.08 -0.18 -0.04 2.99 2.79 1u6pA6 GLU 31 H -0.08 -0.13 -0.13 -0.55 8.60 7.71 1u6pA6 GLU 31 HA -0.03 0.21 0.68 -0.75 4.29 4.39 1u6pA6 GLU 31 HB2 -0.09 -0.12 0.09 -0.04 2.09 1.93 1u6pA6 GLU 31 HB3 0.03 0.10 -0.06 -0.04 1.99 2.02 1u6pA6 GLU 31 HG2 0.05 0.09 -0.05 -0.04 2.34 2.39 1u6pA6 GLU 31 HG3 0.06 0.01 -0.24 -0.04 2.34 2.13 1u6pA6 LYS 32 H -0.04 0.23 0.21 -0.55 8.42 8.26 1u6pA6 LYS 32 HA -0.09 -0.01 0.69 -0.75 4.32 4.16 1u6pA6 LYS 32 HB2 -0.03 0.02 0.20 -0.04 1.87 2.02 1u6pA6 LYS 32 HB3 -0.01 0.04 0.06 -0.04 1.79 1.83 1u6pA6 LYS 32 HG2 -0.03 0.07 -0.12 -0.04 1.46 1.33 1u6pA6 LYS 32 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.33 1u6pA6 LYS 32 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1u6pA6 LYS 32 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.53 1u6pA6 LYS 32 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 1u6pA6 LYS 32 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 1u6pA6 GLY 33 H -0.03 0.47 0.27 -0.55 8.43 8.59 1u6pA6 GLY 33 HA2 0.06 -0.00 0.39 -0.51 4.01 3.94 1u6pA6 GLY 33 HA3 0.06 0.11 0.70 -0.51 4.01 4.37 1u6pA6 HIS 34 H -0.13 0.16 -0.03 -0.55 8.41 7.87 1u6pA6 HIS 34 HA 0.15 0.21 0.87 -0.75 4.63 5.11 1u6pA6 HIS 34 HB2 0.08 0.08 0.06 -0.04 3.26 3.45 1u6pA6 HIS 34 HB3 0.06 0.01 -0.01 -0.04 3.20 3.21 1u6pA6 HIS 34 HD2 0.05 0.26 -0.58 -0.04 6.97 6.65 1u6pA6 HIS 34 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 1u6pA6 TRP 35 H 0.41 0.18 0.07 -0.55 7.97 8.08 1u6pA6 TRP 35 HA -0.01 0.22 0.52 -0.75 4.62 4.59 1u6pA6 TRP 35 HB2 0.04 0.08 0.05 -0.04 3.23 3.36 1u6pA6 TRP 35 HB3 0.03 -0.17 0.03 -0.04 3.23 3.08 1u6pA6 TRP 35 HD1 0.00 0.01 -0.35 -0.04 7.22 6.84 1u6pA6 TRP 35 HE1 -0.00 0.25 0.12 -0.04 10.20 10.53 1u6pA6 TRP 35 HE3 0.02 -0.14 0.03 -0.04 7.59 7.46 1u6pA6 TRP 35 HZ2 0.00 0.13 0.10 -0.04 7.44 7.63 1u6pA6 TRP 35 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.11 1u6pA6 TRP 35 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 1u6pA6 ALA 36 H 0.02 0.24 0.17 -0.55 8.40 8.28 1u6pA6 ALA 36 HA 0.12 0.03 0.42 -0.75 4.34 4.15 1u6pA6 ALA 36 HB3 0.08 -0.01 0.07 -0.04 1.41 1.50 1u6pA6 LYS 37 H 0.30 0.07 -0.20 -0.55 8.42 8.04 1u6pA6 LYS 37 HA 0.09 0.14 0.41 -0.75 4.32 4.21 1u6pA6 LYS 37 HB2 0.24 -0.06 0.03 -0.04 1.87 2.03 1u6pA6 LYS 37 HB3 0.09 0.09 0.05 -0.04 1.79 1.98 1u6pA6 LYS 37 HG2 0.10 0.05 0.03 -0.04 1.46 1.60 1u6pA6 LYS 37 HG3 0.10 0.05 0.03 -0.04 1.46 1.60 1u6pA6 LYS 37 HD2 0.24 -0.19 0.01 -0.04 1.69 1.71 1u6pA6 LYS 37 HD3 0.31 0.03 0.02 -0.04 1.68 2.00 1u6pA6 LYS 37 HE2 0.16 0.02 0.00 -0.04 2.99 3.13 1u6pA6 LYS 37 HE3 0.11 0.05 -0.00 -0.04 2.99 3.10 1u6pA6 ASP 38 H 0.20 0.28 -1.02 -0.55 8.40 7.32 1u6pA6 ASP 38 HA 0.03 0.27 0.81 -0.75 4.63 4.99 1u6pA6 ASP 38 HB2 0.17 -0.19 -0.06 -0.04 2.71 2.59 1u6pA6 ASP 38 HB3 0.13 -0.04 0.15 -0.04 2.70 2.89 1u6pA6 CYS 39 H 0.03 0.43 -0.13 -0.55 8.50 8.28 1u6pA6 CYS 39 HA -0.04 0.11 0.53 -0.75 4.58 4.41 1u6pA6 CYS 39 HB2 0.04 -0.11 0.19 -0.04 2.97 3.05 1u6pA6 CYS 39 HB3 -0.32 0.08 0.17 -0.04 2.97 2.87 1u6pA6 PRO 40 HA -0.13 0.20 0.42 -0.51 4.44 4.42 1u6pA6 PRO 40 HB2 -0.09 0.03 0.06 -0.04 2.28 2.23 1u6pA6 PRO 40 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 1u6pA6 PRO 40 HG2 -0.12 0.01 0.02 -0.04 2.03 1.89 1u6pA6 PRO 40 HG3 -0.35 0.06 0.07 -0.04 2.03 1.77 1u6pA6 PRO 40 HD2 -0.14 -0.04 0.19 -0.04 3.68 3.65 1u6pA6 PRO 40 HD3 -1.18 0.25 0.29 -0.04 3.65 2.96 1u6pA6 LYS 41 H -0.18 -0.09 -0.64 -0.55 8.42 6.96 1u6pA6 LYS 41 HA -0.03 0.16 0.51 -0.75 4.32 4.21 1u6pA6 LYS 41 HB2 -0.04 -0.12 -0.01 -0.04 1.87 1.66 1u6pA6 LYS 41 HB3 -0.38 0.02 -0.12 -0.04 1.79 1.28 1u6pA6 LYS 41 HG2 0.27 0.02 -0.02 -0.04 1.46 1.69 1u6pA6 LYS 41 HG3 0.08 0.06 0.02 -0.04 1.46 1.58 1u6pA6 LYS 41 HD2 0.35 -0.02 -0.07 -0.04 1.69 1.92 1u6pA6 LYS 41 HD3 0.14 0.03 -0.03 -0.04 1.68 1.78 1u6pA6 LYS 41 HE2 0.07 0.04 -0.10 -0.04 2.99 2.96 1u6pA6 LYS 41 HE3 0.16 -0.12 -0.04 -0.04 2.99 2.95 1u6pA6 LYS 42 H -0.24 0.19 -0.31 -0.55 8.42 7.50 1u6pA6 LYS 42 HA -0.15 0.02 0.25 -0.75 4.32 3.69 1u6pA6 LYS 42 HB2 -0.10 0.11 0.02 -0.04 1.87 1.86 1u6pA6 LYS 42 HB3 -0.06 -0.00 -0.16 -0.04 1.79 1.52 1u6pA6 LYS 42 HG2 -0.27 -0.12 0.02 -0.04 1.46 1.05 1u6pA6 LYS 42 HG3 -0.13 0.07 0.03 -0.04 1.46 1.40 1u6pA6 LYS 42 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 1u6pA6 LYS 42 HD3 -0.04 0.02 -0.05 -0.04 1.68 1.58 1u6pA6 LYS 42 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 1u6pA6 LYS 42 HE3 -0.00 0.02 0.00 -0.04 2.99 2.96 1u6pA6 PRO 43 HA -0.01 0.02 0.56 -0.51 4.44 4.50 1u6pA6 PRO 43 HB2 0.02 -0.03 0.10 -0.04 2.28 2.33 1u6pA6 PRO 43 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1u6pA6 PRO 43 HG2 0.04 -0.02 0.14 -0.04 2.03 2.15 1u6pA6 PRO 43 HG3 0.07 -0.02 0.10 -0.04 2.03 2.14 1u6pA6 PRO 43 HD2 0.01 0.01 0.13 -0.04 3.68 3.78 1u6pA6 PRO 43 HD3 0.00 0.11 0.00 -0.04 3.65 3.72 1u6pA6 ARG 44 H -0.01 0.15 0.16 -0.55 8.46 8.21 1u6pA6 ARG 44 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 1u6pA6 ARG 44 HB2 0.00 -0.00 -0.40 -0.04 1.90 1.46 1u6pA6 ARG 44 HB3 0.00 -0.01 0.05 -0.04 1.80 1.81 1u6pA6 ARG 44 HG2 -0.00 0.02 0.01 -0.04 1.67 1.65 1u6pA6 ARG 44 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1u6pA6 ARG 44 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.13 1u6pA6 ARG 44 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.13 1u6pA6 GLY 45 H -0.01 0.28 0.11 -0.55 8.43 8.26 1u6pA6 GLY 45 HA2 -0.00 -0.01 -0.03 -0.51 4.01 3.46 1u6pA6 GLY 45 HA3 -0.01 0.06 0.26 -0.51 4.01 3.81 1u6pA6 PRO 46 HA -0.00 0.04 0.38 -0.51 4.44 4.35 1u6pA6 PRO 46 HB2 0.00 0.12 0.02 -0.04 2.28 2.39 1u6pA6 PRO 46 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1u6pA6 PRO 46 HG2 -0.00 0.02 0.04 -0.04 2.03 2.05 1u6pA6 PRO 46 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1u6pA6 PRO 46 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1u6pA6 PRO 46 HD3 -0.01 0.11 0.28 -0.04 3.65 3.99 1u6pA6 ARG 47 H 0.00 0.07 0.15 -0.55 8.46 8.13 1u6pA6 ARG 47 HA 0.00 0.03 0.37 -0.75 4.34 4.00 1u6pA6 ARG 47 HB2 0.01 -0.01 0.05 -0.04 1.90 1.90 1u6pA6 ARG 47 HB3 0.01 0.03 0.15 -0.04 1.80 1.94 1u6pA6 ARG 47 HG2 0.01 -0.01 0.08 -0.04 1.67 1.72 1u6pA6 ARG 47 HG3 0.01 -0.01 0.12 -0.04 1.67 1.74 1u6pA6 ARG 47 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 1u6pA6 ARG 47 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1u6pA6 GLY 48 H 0.00 0.03 0.16 -0.55 8.43 8.07 1u6pA6 GLY 48 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 1u6pA6 GLY 48 HA3 0.00 0.13 0.51 -0.51 4.01 4.14 1u6pA6 PRO 49 HA -0.00 0.09 0.46 -0.51 4.44 4.47 1u6pA6 PRO 49 HB2 -0.00 0.15 0.17 -0.04 2.28 2.56 1u6pA6 PRO 49 HB3 -0.00 -0.05 0.07 -0.04 2.02 2.00 1u6pA6 PRO 49 HG2 -0.00 0.12 0.02 -0.04 2.03 2.13 1u6pA6 PRO 49 HG3 -0.00 -0.05 0.04 -0.04 2.03 1.98 1u6pA6 PRO 49 HD2 0.00 0.13 0.06 -0.04 3.68 3.83 1u6pA6 PRO 49 HD3 0.00 0.02 0.15 -0.04 3.65 3.78 1u6pA6 ARG 50 H -0.00 0.71 -0.29 -0.55 8.46 8.33 1u6pA6 ARG 50 HA -0.00 0.06 0.23 -0.75 4.34 3.87 1u6pA6 ARG 50 HB2 -0.00 0.17 -0.09 -0.04 1.90 1.93 1u6pA6 ARG 50 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 1u6pA6 ARG 50 HG2 -0.00 0.10 0.01 -0.04 1.67 1.73 1u6pA6 ARG 50 HG3 -0.01 -0.05 -0.09 -0.04 1.67 1.48 1u6pA6 ARG 50 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1u6pA6 ARG 50 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 1u6pA6 PRO 51 HA -0.00 0.14 0.43 -0.51 4.44 4.49 1u6pA6 PRO 51 HB2 0.00 -0.04 0.15 -0.04 2.28 2.35 1u6pA6 PRO 51 HB3 0.00 0.00 0.03 -0.04 2.02 2.01 1u6pA6 PRO 51 HG2 0.00 -0.05 0.07 -0.04 2.03 2.01 1u6pA6 PRO 51 HG3 0.00 0.12 0.04 -0.04 2.03 2.15 1u6pA6 PRO 51 HD2 -0.00 0.03 0.00 -0.04 3.68 3.67 1u6pA6 PRO 51 HD3 -0.00 0.22 -0.12 -0.04 3.65 3.71 1u6pA6 GLN 52 H -0.00 0.53 0.04 -0.55 8.47 8.49 1u6pA6 GLN 52 HA -0.00 0.03 0.48 -0.75 4.36 4.11 1u6pA6 GLN 52 HB2 -0.00 0.04 -0.41 -0.04 2.15 1.74 1u6pA6 GLN 52 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.01 1u6pA6 GLN 52 HG2 -0.01 -0.04 0.00 -0.04 2.40 2.32 1u6pA6 GLN 52 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 1u6pA6 GLN 52 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 1u6pA6 GLN 52 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.62 1u6pA6 THR 53 H -0.00 0.10 0.01 -0.55 8.28 7.84 1u6pA6 THR 53 HA -0.00 -0.05 0.34 -0.75 4.39 3.92 1u6pA6 THR 53 HB -0.00 -0.03 0.10 -0.04 4.32 4.35 1u6pA6 THR 53 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.14 1u6pA6 SER 54 H -0.00 0.16 -0.15 -0.55 8.46 7.92 1u6pA6 SER 54 HA -0.00 -0.08 0.43 -0.75 4.49 4.09 1u6pA6 SER 54 HB2 -0.00 0.27 0.07 -0.04 3.95 4.24 1u6pA6 SER 54 HB3 -0.00 0.10 -0.03 -0.04 3.93 3.96 1u6pA6 LEU 55 H -0.00 0.02 0.05 -0.55 8.37 7.89 1u6pA6 LEU 55 HA -0.00 -0.10 0.41 -0.75 4.35 3.90 1u6pA6 LEU 55 HB2 -0.00 0.02 -0.42 -0.04 1.64 1.20 1u6pA6 LEU 55 HB3 -0.00 0.12 0.08 -0.04 1.64 1.80 1u6pA6 LEU 55 HG -0.00 -0.05 0.05 -0.04 1.64 1.60 1u6pA6 LEU 55 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1u6pA6 LEU 55 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1u6pA6 LEU 56 H -0.00 0.06 0.05 -0.55 8.37 7.93 1u6pA6 LEU 56 HA -0.00 0.02 0.20 -0.75 4.35 3.81 1u6pA6 LEU 56 HB2 -0.00 -0.01 -0.34 -0.04 1.64 1.25 1u6pA6 LEU 56 HB3 -0.00 0.19 0.14 -0.04 1.64 1.93 1u6pA6 LEU 56 HG -0.00 0.02 0.01 -0.04 1.64 1.63 1u6pA6 LEU 56 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1u6pA6 LEU 56 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85