============================================================================= 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 53.822 24.978 -1.657 -99.200 -91.000 HIS 34 0.900 54.308 29.245 5.879 -99.200 -91.000 TRP 35 1.040 46.751 27.792 8.285 -99.200 -91.000 TRP6 35 1.020 44.702 26.774 7.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u6pA4 ALA 1 HA 0.00 -0.07 0.19 -0.75 4.34 3.71 1u6pA4 ALA 1 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1u6pA4 THR 2 H 0.00 0.10 0.05 -0.55 8.28 7.88 1u6pA4 THR 2 HA 0.00 0.05 0.55 -0.75 4.39 4.24 1u6pA4 THR 2 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 1u6pA4 THR 2 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 1u6pA4 VAL 3 H 0.00 0.16 0.23 -0.55 8.24 8.09 1u6pA4 VAL 3 HA 0.00 0.17 0.71 -0.75 4.13 4.26 1u6pA4 VAL 3 HB 0.00 -0.08 0.21 -0.04 2.12 2.21 1u6pA4 VAL 3 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1u6pA4 VAL 3 HG23 0.00 0.03 -0.06 -0.04 0.95 0.88 1u6pA4 VAL 4 H 0.00 0.02 0.16 -0.55 8.24 7.87 1u6pA4 VAL 4 HA 0.00 0.13 0.44 -0.75 4.13 3.95 1u6pA4 VAL 4 HB 0.00 0.21 0.00 -0.04 2.12 2.30 1u6pA4 VAL 4 HG13 0.00 -0.04 -0.06 -0.04 0.97 0.83 1u6pA4 VAL 4 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1u6pA4 SER 5 H 0.00 0.09 0.22 -0.55 8.46 8.23 1u6pA4 SER 5 HA 0.00 0.26 1.02 -0.75 4.49 5.02 1u6pA4 SER 5 HB2 0.00 -0.02 0.03 -0.04 3.95 3.91 1u6pA4 SER 5 HB3 -0.00 0.08 0.05 -0.04 3.93 4.03 1u6pA4 GLY 6 H 0.00 0.17 0.17 -0.55 8.43 8.22 1u6pA4 GLY 6 HA2 0.00 0.16 0.82 -0.51 4.01 4.47 1u6pA4 GLY 6 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1u6pA4 GLN 7 H -0.00 0.33 0.22 -0.55 8.47 8.48 1u6pA4 GLN 7 HA -0.00 0.11 0.52 -0.75 4.36 4.24 1u6pA4 GLN 7 HB2 -0.00 -0.01 -0.02 -0.04 2.15 2.09 1u6pA4 GLN 7 HB3 -0.00 0.10 -0.26 -0.04 2.02 1.83 1u6pA4 GLN 7 HG2 -0.00 0.01 -0.18 -0.04 2.40 2.19 1u6pA4 GLN 7 HG3 -0.00 0.00 -0.07 -0.04 2.39 2.28 1u6pA4 GLN 7 HE21 -0.00 0.00 -0.08 -0.04 6.97 6.85 1u6pA4 GLN 7 HE22 -0.00 0.01 -0.08 -0.04 7.69 7.58 1u6pA4 LYS 8 H -0.00 0.31 0.05 -0.55 8.42 8.22 1u6pA4 LYS 8 HA -0.00 0.04 0.58 -0.75 4.32 4.19 1u6pA4 LYS 8 HB2 -0.00 0.10 -0.22 -0.04 1.87 1.71 1u6pA4 LYS 8 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.76 1u6pA4 LYS 8 HG2 -0.00 -0.07 0.08 -0.04 1.46 1.43 1u6pA4 LYS 8 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 1u6pA4 LYS 8 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1u6pA4 LYS 8 HD3 -0.00 0.02 -0.22 -0.04 1.68 1.43 1u6pA4 LYS 8 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1u6pA4 LYS 8 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1u6pA4 GLN 9 H -0.00 0.12 0.08 -0.55 8.47 8.12 1u6pA4 GLN 9 HA -0.00 -0.02 0.41 -0.75 4.36 3.99 1u6pA4 GLN 9 HB2 -0.00 -0.01 -0.39 -0.04 2.15 1.71 1u6pA4 GLN 9 HB3 -0.00 0.05 0.32 -0.04 2.02 2.36 1u6pA4 GLN 9 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.38 1u6pA4 GLN 9 HG3 -0.00 0.00 -0.01 -0.04 2.39 2.34 1u6pA4 GLN 9 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1u6pA4 GLN 9 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 1u6pA4 ASP 10 H -0.00 0.20 0.09 -0.55 8.40 8.14 1u6pA4 ASP 10 HA -0.00 0.08 0.44 -0.75 4.63 4.38 1u6pA4 ASP 10 HB2 -0.00 0.25 -0.08 -0.04 2.71 2.83 1u6pA4 ASP 10 HB3 -0.00 -0.08 -0.18 -0.04 2.70 2.40 1u6pA4 ARG 11 H -0.00 0.34 0.20 -0.55 8.46 8.44 1u6pA4 ARG 11 HA -0.00 0.14 0.53 -0.75 4.34 4.24 1u6pA4 ARG 11 HB2 -0.00 -0.05 -0.12 -0.04 1.90 1.69 1u6pA4 ARG 11 HB3 -0.00 -0.00 0.01 -0.04 1.80 1.76 1u6pA4 ARG 11 HG2 -0.00 0.13 0.30 -0.04 1.67 2.06 1u6pA4 ARG 11 HG3 -0.00 -0.09 -0.26 -0.04 1.67 1.27 1u6pA4 ARG 11 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1u6pA4 ARG 11 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.16 1u6pA4 GLN 12 H -0.01 0.30 0.17 -0.55 8.47 8.39 1u6pA4 GLN 12 HA -0.01 0.05 0.54 -0.75 4.36 4.19 1u6pA4 GLN 12 HB2 -0.01 0.06 0.08 -0.04 2.15 2.24 1u6pA4 GLN 12 HB3 -0.01 0.10 -0.11 -0.04 2.02 1.96 1u6pA4 GLN 12 HG2 -0.01 -0.10 -0.08 -0.04 2.40 2.17 1u6pA4 GLN 12 HG3 -0.01 0.06 -0.11 -0.04 2.39 2.29 1u6pA4 GLN 12 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 1u6pA4 GLN 12 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1u6pA4 GLY 13 H -0.01 0.11 0.07 -0.55 8.43 8.05 1u6pA4 GLY 13 HA2 -0.01 0.20 0.81 -0.51 4.01 4.50 1u6pA4 GLY 13 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 1u6pA4 GLY 14 H -0.01 0.12 0.13 -0.55 8.43 8.13 1u6pA4 GLY 14 HA2 -0.02 0.10 0.56 -0.51 4.01 4.15 1u6pA4 GLY 14 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 1u6pA4 GLU 15 H -0.02 0.36 0.25 -0.55 8.60 8.64 1u6pA4 GLU 15 HA -0.02 0.01 0.48 -0.75 4.29 4.01 1u6pA4 GLU 15 HB2 -0.01 -0.04 -0.47 -0.04 2.09 1.53 1u6pA4 GLU 15 HB3 -0.01 -0.01 -0.11 -0.04 1.99 1.82 1u6pA4 GLU 15 HG2 -0.01 0.16 0.24 -0.04 2.34 2.69 1u6pA4 GLU 15 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.24 1u6pA4 ARG 16 H -0.02 0.11 0.07 -0.55 8.46 8.07 1u6pA4 ARG 16 HA -0.02 0.04 0.29 -0.75 4.34 3.90 1u6pA4 ARG 16 HB2 -0.02 -0.01 -0.18 -0.04 1.90 1.66 1u6pA4 ARG 16 HB3 -0.02 0.17 0.01 -0.04 1.80 1.92 1u6pA4 ARG 16 HG2 -0.02 -0.03 0.11 -0.04 1.67 1.69 1u6pA4 ARG 16 HG3 -0.02 -0.00 0.12 -0.04 1.67 1.72 1u6pA4 ARG 16 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1u6pA4 ARG 16 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1u6pA4 ARG 17 H -0.02 0.15 0.10 -0.55 8.46 8.13 1u6pA4 ARG 17 HA -0.03 0.05 0.42 -0.75 4.34 4.03 1u6pA4 ARG 17 HB2 -0.03 0.33 -0.16 -0.04 1.90 1.99 1u6pA4 ARG 17 HB3 -0.04 0.01 0.03 -0.04 1.80 1.75 1u6pA4 ARG 17 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.58 1u6pA4 ARG 17 HG3 -0.03 0.06 -0.05 -0.04 1.67 1.61 1u6pA4 ARG 17 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.15 1u6pA4 ARG 17 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1u6pA4 ARG 18 H -0.03 1.04 -0.19 -0.55 8.46 8.72 1u6pA4 ARG 18 HA -0.05 0.10 0.42 -0.75 4.34 4.06 1u6pA4 ARG 18 HB2 -0.04 0.03 -0.01 -0.04 1.90 1.85 1u6pA4 ARG 18 HB3 -0.05 -0.08 0.16 -0.04 1.80 1.78 1u6pA4 ARG 18 HG2 -0.06 -0.01 0.03 -0.04 1.67 1.59 1u6pA4 ARG 18 HG3 -0.04 0.08 0.07 -0.04 1.67 1.73 1u6pA4 ARG 18 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1u6pA4 ARG 18 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1u6pA4 SER 19 H -0.03 0.51 -1.12 -0.55 8.46 7.28 1u6pA4 SER 19 HA -0.02 -0.02 0.16 -0.75 4.49 3.85 1u6pA4 SER 19 HB2 -0.03 0.07 0.03 -0.04 3.95 3.99 1u6pA4 SER 19 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.80 1u6pA4 GLN 20 H -0.04 -0.05 -0.76 -0.55 8.47 7.08 1u6pA4 GLN 20 HA -0.03 0.16 0.38 -0.75 4.36 4.12 1u6pA4 GLN 20 HB2 -0.03 -0.03 -0.41 -0.04 2.15 1.65 1u6pA4 GLN 20 HB3 -0.03 -0.06 0.10 -0.04 2.02 1.98 1u6pA4 GLN 20 HG2 -0.02 -0.01 0.05 -0.04 2.40 2.38 1u6pA4 GLN 20 HG3 -0.02 0.11 0.11 -0.04 2.39 2.55 1u6pA4 GLN 20 HE21 -0.01 0.04 -0.00 -0.04 6.97 6.95 1u6pA4 GLN 20 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1u6pA4 LEU 21 H -0.06 0.30 -0.05 -0.55 8.37 8.02 1u6pA4 LEU 21 HA -0.11 0.02 0.31 -0.75 4.35 3.82 1u6pA4 LEU 21 HB2 -0.08 -0.05 0.15 -0.04 1.64 1.62 1u6pA4 LEU 21 HB3 -0.10 0.02 0.11 -0.04 1.64 1.63 1u6pA4 LEU 21 HG -0.12 0.01 -0.04 -0.04 1.64 1.44 1u6pA4 LEU 21 HD13 -0.12 -0.00 -0.02 -0.04 0.93 0.74 1u6pA4 LEU 21 HD23 -0.26 0.02 -0.28 -0.04 0.89 0.34 1u6pA4 ASP 22 H -0.10 0.11 0.32 -0.55 8.40 8.18 1u6pA4 ASP 22 HA -0.04 0.15 0.57 -0.75 4.63 4.55 1u6pA4 ASP 22 HB2 -0.05 0.18 0.16 -0.04 2.71 2.96 1u6pA4 ASP 22 HB3 -0.05 -0.18 -0.10 -0.04 2.70 2.34 1u6pA4 ARG 23 H 0.00 0.19 0.16 -0.55 8.46 8.26 1u6pA4 ARG 23 HA 0.01 0.12 0.36 -0.75 4.34 4.07 1u6pA4 ARG 23 HB2 0.07 0.02 0.14 -0.04 1.90 2.09 1u6pA4 ARG 23 HB3 0.11 0.01 0.02 -0.04 1.80 1.89 1u6pA4 ARG 23 HG2 0.16 0.00 0.04 -0.04 1.67 1.83 1u6pA4 ARG 23 HG3 0.37 0.01 0.12 -0.04 1.67 2.14 1u6pA4 ARG 23 HD2 0.48 -0.00 0.07 -0.04 3.22 3.73 1u6pA4 ARG 23 HD3 0.12 0.01 0.04 -0.04 3.22 3.35 1u6pA4 ASP 24 H 0.02 -0.05 -0.67 -0.55 8.40 7.15 1u6pA4 ASP 24 HA 0.31 0.28 0.87 -0.75 4.63 5.34 1u6pA4 ASP 24 HB2 0.07 -0.07 -0.02 -0.04 2.71 2.65 1u6pA4 ASP 24 HB3 0.05 -0.03 0.15 -0.04 2.70 2.83 1u6pA4 GLN 25 H -0.21 0.54 -0.22 -0.55 8.47 8.03 1u6pA4 GLN 25 HA -0.13 0.17 1.10 -0.75 4.36 4.75 1u6pA4 GLN 25 HB2 -0.15 -0.05 0.18 -0.04 2.15 2.09 1u6pA4 GLN 25 HB3 -0.15 0.06 0.11 -0.04 2.02 2.00 1u6pA4 GLN 25 HG2 -0.08 0.08 0.05 -0.04 2.40 2.40 1u6pA4 GLN 25 HG3 -0.06 -0.13 -0.06 -0.04 2.39 2.10 1u6pA4 GLN 25 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 1u6pA4 GLN 25 HE22 -0.04 -0.06 -0.04 -0.04 7.69 7.51 1u6pA4 CYS 26 H -0.18 0.55 0.07 -0.55 8.50 8.39 1u6pA4 CYS 26 HA -0.21 0.09 0.93 -0.75 4.58 4.63 1u6pA4 CYS 26 HB2 -0.43 0.33 -0.17 -0.04 2.97 2.65 1u6pA4 CYS 26 HB3 -0.11 -0.30 -0.03 -0.04 2.97 2.49 1u6pA4 ALA 27 H -0.12 0.06 0.15 -0.55 8.40 7.94 1u6pA4 ALA 27 HA -0.10 0.22 0.63 -0.75 4.34 4.34 1u6pA4 ALA 27 HB3 -0.14 0.03 0.10 -0.04 1.41 1.37 1u6pA4 TYR 28 H 0.10 -0.21 -0.61 -0.55 8.29 7.03 1u6pA4 TYR 28 HA -0.01 0.32 0.91 -0.75 4.56 5.03 1u6pA4 TYR 28 HB2 0.03 -0.03 -0.05 -0.04 3.06 2.97 1u6pA4 TYR 28 HB3 0.06 -0.20 0.12 -0.04 2.98 2.92 1u6pA4 TYR 28 HD2 0.03 0.02 -0.33 -0.04 7.15 6.83 1u6pA4 TYR 28 HE2 0.02 0.05 -0.10 -0.04 6.85 6.78 1u6pA4 CYS 29 H 0.24 -0.04 0.08 -0.55 8.50 8.23 1u6pA4 CYS 29 HA 0.17 0.31 0.82 -0.75 4.58 5.13 1u6pA4 CYS 29 HB2 0.11 0.08 0.11 -0.04 2.97 3.23 1u6pA4 CYS 29 HB3 0.19 0.04 0.02 -0.04 2.97 3.19 1u6pA4 LYS 30 H 0.03 -0.19 -0.07 -0.55 8.42 7.63 1u6pA4 LYS 30 HA -0.06 0.38 0.45 -0.75 4.32 4.34 1u6pA4 LYS 30 HB2 -0.01 0.16 0.44 -0.04 1.87 2.42 1u6pA4 LYS 30 HB3 -0.03 -0.07 0.10 -0.04 1.79 1.74 1u6pA4 LYS 30 HG2 -0.00 -0.18 -0.96 -0.04 1.46 0.28 1u6pA4 LYS 30 HG3 -0.00 0.12 -0.23 -0.04 1.46 1.31 1u6pA4 LYS 30 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1u6pA4 LYS 30 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.50 1u6pA4 LYS 30 HE2 -0.05 -0.06 -0.09 -0.04 2.99 2.75 1u6pA4 LYS 30 HE3 -0.03 0.01 -0.26 -0.04 2.99 2.67 1u6pA4 GLU 31 H -0.01 -0.00 -0.58 -0.55 8.60 7.46 1u6pA4 GLU 31 HA -0.05 0.07 0.30 -0.75 4.29 3.86 1u6pA4 GLU 31 HB2 -0.16 -0.11 -0.04 -0.04 2.09 1.74 1u6pA4 GLU 31 HB3 -0.05 0.11 -0.00 -0.04 1.99 2.01 1u6pA4 GLU 31 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 1u6pA4 GLU 31 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 1u6pA4 LYS 32 H -0.06 0.14 0.23 -0.55 8.42 8.17 1u6pA4 LYS 32 HA -0.11 0.22 1.14 -0.75 4.32 4.81 1u6pA4 LYS 32 HB2 -0.03 0.09 0.12 -0.04 1.87 2.01 1u6pA4 LYS 32 HB3 -0.05 0.00 0.08 -0.04 1.79 1.78 1u6pA4 LYS 32 HG2 -0.02 -0.02 0.14 -0.04 1.46 1.53 1u6pA4 LYS 32 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1u6pA4 LYS 32 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 1u6pA4 LYS 32 HD3 -0.02 -0.10 0.12 -0.04 1.68 1.64 1u6pA4 LYS 32 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1u6pA4 LYS 32 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 1u6pA4 GLY 33 H -0.01 0.57 0.11 -0.55 8.43 8.55 1u6pA4 GLY 33 HA2 0.06 -0.00 0.37 -0.51 4.01 3.92 1u6pA4 GLY 33 HA3 0.05 0.16 0.84 -0.51 4.01 4.55 1u6pA4 HIS 34 H -0.21 0.12 -0.35 -0.55 8.41 7.42 1u6pA4 HIS 34 HA 0.16 0.22 0.88 -0.75 4.63 5.13 1u6pA4 HIS 34 HB2 0.08 0.10 0.03 -0.04 3.26 3.43 1u6pA4 HIS 34 HB3 0.05 0.00 -0.11 -0.04 3.20 3.10 1u6pA4 HIS 34 HD2 0.02 0.04 -0.12 -0.04 6.97 6.86 1u6pA4 HIS 34 HE1 -0.02 -0.20 -0.08 -0.04 7.75 7.41 1u6pA4 TRP 35 H 0.43 0.15 0.05 -0.55 7.97 8.05 1u6pA4 TRP 35 HA 0.03 0.39 0.77 -0.75 4.62 5.06 1u6pA4 TRP 35 HB2 0.05 0.05 0.06 -0.04 3.23 3.34 1u6pA4 TRP 35 HB3 0.05 -0.18 0.08 -0.04 3.23 3.13 1u6pA4 TRP 35 HD1 0.01 -0.06 -0.43 -0.04 7.22 6.70 1u6pA4 TRP 35 HE1 0.00 0.28 0.12 -0.04 10.20 10.56 1u6pA4 TRP 35 HE3 0.03 -0.13 0.04 -0.04 7.59 7.49 1u6pA4 TRP 35 HZ2 0.00 0.08 0.11 -0.04 7.44 7.59 1u6pA4 TRP 35 HZ3 0.01 -0.01 0.02 -0.04 7.13 7.11 1u6pA4 TRP 35 HH2 0.01 -0.01 0.02 -0.04 7.19 7.16 1u6pA4 ALA 36 H 0.09 0.22 0.21 -0.55 8.40 8.37 1u6pA4 ALA 36 HA 0.19 0.02 0.40 -0.75 4.34 4.19 1u6pA4 ALA 36 HB3 0.13 -0.00 0.03 -0.04 1.41 1.53 1u6pA4 LYS 37 H 0.30 0.07 -0.18 -0.55 8.42 8.05 1u6pA4 LYS 37 HA 0.12 0.15 0.39 -0.75 4.32 4.22 1u6pA4 LYS 37 HB2 0.18 -0.01 -0.02 -0.04 1.87 1.98 1u6pA4 LYS 37 HB3 0.10 0.08 0.09 -0.04 1.79 2.02 1u6pA4 LYS 37 HG2 0.25 -0.16 0.04 -0.04 1.46 1.55 1u6pA4 LYS 37 HG3 0.22 0.04 0.02 -0.04 1.46 1.70 1u6pA4 LYS 37 HD2 0.10 0.05 0.01 -0.04 1.69 1.80 1u6pA4 LYS 37 HD3 0.11 0.04 -0.02 -0.04 1.68 1.77 1u6pA4 LYS 37 HE2 0.16 -0.05 -0.01 -0.04 2.99 3.04 1u6pA4 LYS 37 HE3 0.10 0.03 -0.01 -0.04 2.99 3.08 1u6pA4 ASP 38 H 0.20 0.27 -0.98 -0.55 8.40 7.35 1u6pA4 ASP 38 HA 0.02 0.26 0.82 -0.75 4.63 4.98 1u6pA4 ASP 38 HB2 0.13 -0.14 -0.09 -0.04 2.71 2.56 1u6pA4 ASP 38 HB3 0.12 -0.07 0.14 -0.04 2.70 2.85 1u6pA4 CYS 39 H 0.01 0.45 -0.13 -0.55 8.50 8.27 1u6pA4 CYS 39 HA -0.35 0.13 0.57 -0.75 4.58 4.18 1u6pA4 CYS 39 HB2 0.06 -0.12 0.13 -0.04 2.97 3.00 1u6pA4 CYS 39 HB3 -0.36 0.10 0.19 -0.04 2.97 2.86 1u6pA4 PRO 40 HA -0.16 0.20 0.42 -0.51 4.44 4.39 1u6pA4 PRO 40 HB2 -0.12 0.03 0.06 -0.04 2.28 2.21 1u6pA4 PRO 40 HB3 -0.15 0.05 0.08 -0.04 2.02 1.96 1u6pA4 PRO 40 HG2 -0.15 0.00 0.01 -0.04 2.03 1.85 1u6pA4 PRO 40 HG3 -0.30 0.06 0.05 -0.04 2.03 1.80 1u6pA4 PRO 40 HD2 -0.32 -0.03 0.16 -0.04 3.68 3.44 1u6pA4 PRO 40 HD3 -1.14 0.27 0.27 -0.04 3.65 3.00 1u6pA4 LYS 41 H -0.35 -0.11 -0.67 -0.55 8.42 6.73 1u6pA4 LYS 41 HA -0.12 0.20 0.67 -0.75 4.32 4.32 1u6pA4 LYS 41 HB2 -0.21 -0.10 -0.03 -0.04 1.87 1.49 1u6pA4 LYS 41 HB3 -0.84 -0.00 -0.10 -0.04 1.79 0.81 1u6pA4 LYS 41 HG2 0.16 0.03 -0.01 -0.04 1.46 1.60 1u6pA4 LYS 41 HG3 0.00 0.06 0.04 -0.04 1.46 1.52 1u6pA4 LYS 41 HD2 0.24 -0.01 -0.05 -0.04 1.69 1.83 1u6pA4 LYS 41 HD3 0.10 0.03 -0.01 -0.04 1.68 1.75 1u6pA4 LYS 41 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.90 1u6pA4 LYS 41 HE3 0.06 -0.11 -0.03 -0.04 2.99 2.87 1u6pA4 LYS 42 H -0.42 0.13 -0.21 -0.55 8.42 7.36 1u6pA4 LYS 42 HA -0.01 0.13 0.56 -0.75 4.32 4.24 1u6pA4 LYS 42 HB2 0.04 0.04 -0.04 -0.04 1.87 1.87 1u6pA4 LYS 42 HB3 -0.14 -0.11 0.05 -0.04 1.79 1.55 1u6pA4 LYS 42 HG2 -0.17 -0.15 0.18 -0.04 1.46 1.28 1u6pA4 LYS 42 HG3 -0.12 0.10 0.19 -0.04 1.46 1.59 1u6pA4 LYS 42 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 1u6pA4 LYS 42 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.53 1u6pA4 LYS 42 HE2 0.07 0.01 0.06 -0.04 2.99 3.09 1u6pA4 LYS 42 HE3 0.05 -0.15 0.02 -0.04 2.99 2.87 1u6pA4 PRO 43 HA -0.02 0.05 0.49 -0.51 4.44 4.45 1u6pA4 PRO 43 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1u6pA4 PRO 43 HB3 0.00 0.01 0.04 -0.04 2.02 2.04 1u6pA4 PRO 43 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1u6pA4 PRO 43 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 1u6pA4 PRO 43 HD2 0.08 0.01 0.20 -0.04 3.68 3.93 1u6pA4 PRO 43 HD3 0.06 0.40 0.40 -0.04 3.65 4.47 1u6pA4 ARG 44 H -0.01 0.16 0.20 -0.55 8.46 8.25 1u6pA4 ARG 44 HA 0.01 0.21 0.88 -0.75 4.34 4.69 1u6pA4 ARG 44 HB2 -0.01 0.00 0.10 -0.04 1.90 1.95 1u6pA4 ARG 44 HB3 -0.00 -0.05 -0.05 -0.04 1.80 1.66 1u6pA4 ARG 44 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.58 1u6pA4 ARG 44 HG3 0.00 0.04 -0.25 -0.04 1.67 1.43 1u6pA4 ARG 44 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.16 1u6pA4 ARG 44 HD3 -0.02 0.06 -0.03 -0.04 3.22 3.19 1u6pA4 GLY 45 H 0.01 0.19 0.09 -0.55 8.43 8.17 1u6pA4 GLY 45 HA2 0.00 -0.06 0.02 -0.51 4.01 3.46 1u6pA4 GLY 45 HA3 0.00 0.18 0.84 -0.51 4.01 4.52 1u6pA4 PRO 46 HA 0.00 0.03 0.44 -0.51 4.44 4.40 1u6pA4 PRO 46 HB2 0.00 0.10 -0.04 -0.04 2.28 2.30 1u6pA4 PRO 46 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1u6pA4 PRO 46 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1u6pA4 PRO 46 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 1u6pA4 PRO 46 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1u6pA4 PRO 46 HD3 0.00 0.12 0.27 -0.04 3.65 4.01 1u6pA4 ARG 47 H -0.00 0.12 0.15 -0.55 8.46 8.18 1u6pA4 ARG 47 HA 0.00 0.12 0.57 -0.75 4.34 4.28 1u6pA4 ARG 47 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 1u6pA4 ARG 47 HB3 -0.00 0.01 -0.02 -0.04 1.80 1.74 1u6pA4 ARG 47 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 1u6pA4 ARG 47 HG3 -0.00 0.00 0.02 -0.04 1.67 1.65 1u6pA4 ARG 47 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1u6pA4 ARG 47 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 1u6pA4 GLY 48 H 0.00 0.24 0.22 -0.55 8.43 8.34 1u6pA4 GLY 48 HA2 -0.00 0.18 0.76 -0.51 4.01 4.44 1u6pA4 GLY 48 HA3 0.00 0.06 0.22 -0.51 4.01 3.79 1u6pA4 PRO 49 HA -0.00 0.07 0.51 -0.51 4.44 4.51 1u6pA4 PRO 49 HB2 -0.00 0.02 0.20 -0.04 2.28 2.46 1u6pA4 PRO 49 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1u6pA4 PRO 49 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 1u6pA4 PRO 49 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1u6pA4 PRO 49 HD2 -0.00 0.12 0.13 -0.04 3.68 3.89 1u6pA4 PRO 49 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 1u6pA4 ARG 50 H -0.00 0.47 0.16 -0.55 8.46 8.54 1u6pA4 ARG 50 HA -0.00 0.15 0.80 -0.75 4.34 4.54 1u6pA4 ARG 50 HB2 0.00 -0.06 -0.31 -0.04 1.90 1.49 1u6pA4 ARG 50 HB3 0.00 -0.01 0.08 -0.04 1.80 1.84 1u6pA4 ARG 50 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1u6pA4 ARG 50 HG3 0.00 0.05 0.08 -0.04 1.67 1.76 1u6pA4 ARG 50 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 1u6pA4 ARG 50 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 1u6pA4 PRO 51 HA -0.00 0.12 0.52 -0.51 4.44 4.57 1u6pA4 PRO 51 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.23 1u6pA4 PRO 51 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1u6pA4 PRO 51 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 1u6pA4 PRO 51 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1u6pA4 PRO 51 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 1u6pA4 PRO 51 HD3 -0.00 0.15 -0.00 -0.04 3.65 3.76 1u6pA4 GLN 52 H -0.00 0.13 0.06 -0.55 8.47 8.11 1u6pA4 GLN 52 HA 0.00 0.27 0.91 -0.75 4.36 4.79 1u6pA4 GLN 52 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 1u6pA4 GLN 52 HB3 0.00 -0.01 0.21 -0.04 2.02 2.18 1u6pA4 GLN 52 HG2 0.00 0.11 -0.08 -0.04 2.40 2.39 1u6pA4 GLN 52 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 1u6pA4 GLN 52 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1u6pA4 GLN 52 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1u6pA4 THR 53 H 0.00 0.33 -0.20 -0.55 8.28 7.86 1u6pA4 THR 53 HA -0.00 0.16 0.96 -0.75 4.39 4.76 1u6pA4 THR 53 HB -0.00 -0.00 -0.02 -0.04 4.32 4.26 1u6pA4 THR 53 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 1u6pA4 SER 54 H 0.00 0.29 0.15 -0.55 8.46 8.35 1u6pA4 SER 54 HA 0.00 0.01 0.40 -0.75 4.49 4.15 1u6pA4 SER 54 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1u6pA4 SER 54 HB3 0.00 0.23 -0.09 -0.04 3.93 4.03 1u6pA4 LEU 55 H 0.00 0.13 0.14 -0.55 8.37 8.09 1u6pA4 LEU 55 HA 0.00 0.17 0.78 -0.75 4.35 4.55 1u6pA4 LEU 55 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1u6pA4 LEU 55 HB3 0.00 -0.01 0.02 -0.04 1.64 1.62 1u6pA4 LEU 55 HG -0.00 0.05 0.03 -0.04 1.64 1.67 1u6pA4 LEU 55 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1u6pA4 LEU 55 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 1u6pA4 LEU 56 H 0.00 0.10 0.07 -0.55 8.37 7.99 1u6pA4 LEU 56 HA 0.00 0.29 0.75 -0.75 4.35 4.63 1u6pA4 LEU 56 HB2 0.00 0.06 -0.12 -0.04 1.64 1.54 1u6pA4 LEU 56 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 1u6pA4 LEU 56 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1u6pA4 LEU 56 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1u6pA4 LEU 56 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87