============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 3 0.840 3.214 19.352 1.983 -99.200 -91.000 TYR 8 0.840 7.301 6.250 -2.640 -99.200 -91.000 TYR 18 0.840 -3.750 -3.114 3.725 -99.200 -91.000 HIS 44 0.900 -3.385 5.074 -4.031 -99.200 -91.000 TRP 47 1.040 -0.692 7.014 -10.261 -99.200 -91.000 TRP6 47 1.020 -2.776 7.087 -9.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7mA11 MET 1 HA -0.03 -0.08 0.22 -0.75 4.52 3.87 1u7mA11 MET 1 HB2 0.01 0.09 0.04 -0.04 2.15 2.25 1u7mA11 MET 1 HB3 0.00 -0.02 -0.04 -0.04 2.03 1.92 1u7mA11 MET 1 HG2 0.00 0.13 0.07 -0.04 2.63 2.79 1u7mA11 MET 1 HG3 -0.01 -0.08 0.06 -0.04 2.56 2.49 1u7mA11 MET 1 HE3 -0.02 -0.02 0.04 -0.04 2.10 2.06 1u7mA11 ASP 2 H -0.06 0.12 0.08 -0.55 8.40 7.99 1u7mA11 ASP 2 HA -0.31 -0.03 0.28 -0.75 4.63 3.81 1u7mA11 ASP 2 HB2 0.00 0.02 0.16 -0.04 2.71 2.86 1u7mA11 ASP 2 HB3 -0.11 0.01 0.03 -0.04 2.70 2.59 1u7mA11 TYR 3 H -0.29 0.15 0.18 -0.55 8.29 7.77 1u7mA11 TYR 3 HA 0.02 0.02 0.37 -0.75 4.56 4.22 1u7mA11 TYR 3 HB2 0.02 0.13 -0.04 -0.04 3.06 3.13 1u7mA11 TYR 3 HB3 0.02 -0.06 0.15 -0.04 2.98 3.05 1u7mA11 TYR 3 HD2 0.01 0.05 -0.12 -0.04 7.15 7.06 1u7mA11 TYR 3 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1u7mA11 LEU 4 H 0.07 0.57 -0.30 -0.55 8.37 8.16 1u7mA11 LEU 4 HA 0.11 0.06 -0.01 -0.75 4.35 3.76 1u7mA11 LEU 4 HB2 0.07 0.02 -0.01 -0.04 1.64 1.68 1u7mA11 LEU 4 HB3 0.06 0.15 -0.09 -0.04 1.64 1.72 1u7mA11 LEU 4 HG 0.08 -0.26 0.09 -0.04 1.64 1.51 1u7mA11 LEU 4 HD13 0.14 0.01 -0.16 -0.04 0.93 0.87 1u7mA11 LEU 4 HD23 0.04 0.11 -0.07 -0.04 0.89 0.93 1u7mA11 ARG 5 H 0.11 0.17 -0.06 -0.55 8.46 8.12 1u7mA11 ARG 5 HA 0.19 0.06 0.45 -0.75 4.34 4.29 1u7mA11 ARG 5 HB2 0.07 0.00 0.06 -0.04 1.90 1.99 1u7mA11 ARG 5 HB3 0.05 0.01 0.04 -0.04 1.80 1.87 1u7mA11 ARG 5 HG2 0.09 0.03 0.03 -0.04 1.67 1.77 1u7mA11 ARG 5 HG3 0.08 0.00 0.06 -0.04 1.67 1.78 1u7mA11 ARG 5 HD2 0.04 -0.00 0.01 -0.04 3.22 3.23 1u7mA11 ARG 5 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1u7mA11 GLU 6 H 0.12 0.27 -0.13 -0.55 8.60 8.31 1u7mA11 GLU 6 HA 0.06 0.02 0.44 -0.75 4.29 4.06 1u7mA11 GLU 6 HB2 0.12 -0.07 0.14 -0.04 2.09 2.24 1u7mA11 GLU 6 HB3 0.11 0.12 0.13 -0.04 1.99 2.31 1u7mA11 GLU 6 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 1u7mA11 GLU 6 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1u7mA11 LEU 7 H 0.12 0.40 -0.25 -0.55 8.37 8.09 1u7mA11 LEU 7 HA 0.05 0.04 0.50 -0.75 4.35 4.19 1u7mA11 LEU 7 HB2 0.09 0.14 0.11 -0.04 1.64 1.93 1u7mA11 LEU 7 HB3 0.06 -0.03 0.02 -0.04 1.64 1.64 1u7mA11 LEU 7 HG 0.13 0.13 -0.15 -0.04 1.64 1.71 1u7mA11 LEU 7 HD13 0.09 0.02 -0.04 -0.04 0.93 0.96 1u7mA11 LEU 7 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 1u7mA11 TYR 8 H 0.21 0.57 0.03 -0.55 8.29 8.55 1u7mA11 TYR 8 HA 0.04 0.00 0.29 -0.75 4.56 4.14 1u7mA11 TYR 8 HB2 0.05 0.23 0.18 -0.04 3.06 3.47 1u7mA11 TYR 8 HB3 0.03 0.04 0.07 -0.04 2.98 3.08 1u7mA11 TYR 8 HD2 0.03 -0.03 -0.04 -0.04 7.15 7.07 1u7mA11 TYR 8 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 1u7mA11 LYS 9 H 0.13 0.50 -0.21 -0.55 8.42 8.29 1u7mA11 LYS 9 HA 0.02 0.03 0.43 -0.75 4.32 4.05 1u7mA11 LYS 9 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 1u7mA11 LYS 9 HB3 0.04 0.05 0.13 -0.04 1.79 1.96 1u7mA11 LYS 9 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 1u7mA11 LYS 9 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1u7mA11 LYS 9 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1u7mA11 LYS 9 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1u7mA11 LYS 9 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1u7mA11 LYS 9 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1u7mA11 LEU 10 H 0.06 0.34 -0.06 -0.55 8.37 8.17 1u7mA11 LEU 10 HA 0.03 0.01 0.50 -0.75 4.35 4.14 1u7mA11 LEU 10 HB2 0.04 0.17 0.19 -0.04 1.64 2.00 1u7mA11 LEU 10 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 1u7mA11 LEU 10 HG 0.02 -0.02 0.09 -0.04 1.64 1.69 1u7mA11 LEU 10 HD13 0.01 0.03 0.06 -0.04 0.93 0.98 1u7mA11 LEU 10 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1u7mA11 GLU 11 H 0.10 0.50 -0.19 -0.55 8.60 8.47 1u7mA11 GLU 11 HA 0.10 -0.01 0.46 -0.75 4.29 4.08 1u7mA11 GLU 11 HB2 0.15 0.10 0.10 -0.04 2.09 2.39 1u7mA11 GLU 11 HB3 0.13 -0.02 -0.01 -0.04 1.99 2.05 1u7mA11 GLU 11 HG2 0.07 0.01 -0.01 -0.04 2.34 2.37 1u7mA11 GLU 11 HG3 0.06 -0.02 -0.11 -0.04 2.34 2.22 1u7mA11 GLN 12 H 0.12 0.58 -0.12 -0.55 8.47 8.50 1u7mA11 GLN 12 HA 0.08 0.04 0.69 -0.75 4.36 4.42 1u7mA11 GLN 12 HB2 0.04 0.12 0.17 -0.04 2.15 2.43 1u7mA11 GLN 12 HB3 0.03 -0.07 0.07 -0.04 2.02 2.01 1u7mA11 GLN 12 HG2 0.12 -0.04 -0.01 -0.04 2.40 2.43 1u7mA11 GLN 12 HG3 0.26 0.09 -0.04 -0.04 2.39 2.66 1u7mA11 GLN 12 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.01 1u7mA11 GLN 12 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.59 1u7mA11 GLN 13 H 0.05 0.57 0.02 -0.55 8.47 8.56 1u7mA11 GLN 13 HA 0.02 0.01 0.57 -0.75 4.36 4.20 1u7mA11 GLN 13 HB2 0.02 0.11 0.22 -0.04 2.15 2.47 1u7mA11 GLN 13 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 1u7mA11 GLN 13 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 1u7mA11 GLN 13 HG3 0.01 0.13 0.04 -0.04 2.39 2.54 1u7mA11 GLN 13 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1u7mA11 GLN 13 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1u7mA11 ALA 14 H 0.06 0.43 -0.22 -0.55 8.40 8.12 1u7mA11 ALA 14 HA -0.03 0.04 0.56 -0.75 4.34 4.16 1u7mA11 ALA 14 HB3 0.11 0.05 0.08 -0.04 1.41 1.61 1u7mA11 MET 15 H 0.10 0.25 -0.26 -0.55 8.47 8.02 1u7mA11 MET 15 HA 0.21 0.00 0.41 -0.75 4.52 4.39 1u7mA11 MET 15 HB2 0.07 0.11 0.21 -0.04 2.15 2.49 1u7mA11 MET 15 HB3 0.05 -0.02 0.03 -0.04 2.03 2.05 1u7mA11 MET 15 HG2 0.08 0.10 0.11 -0.04 2.63 2.88 1u7mA11 MET 15 HG3 0.04 0.01 0.02 -0.04 2.56 2.60 1u7mA11 MET 15 HE3 -0.05 -0.02 -0.08 -0.04 2.10 1.90 1u7mA11 LYS 16 H 0.05 0.63 -0.10 -0.55 8.42 8.45 1u7mA11 LYS 16 HA 0.03 0.04 0.52 -0.75 4.32 4.15 1u7mA11 LYS 16 HB2 0.02 0.11 0.14 -0.04 1.87 2.10 1u7mA11 LYS 16 HB3 0.01 0.05 0.11 -0.04 1.79 1.91 1u7mA11 LYS 16 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1u7mA11 LYS 16 HG3 0.00 -0.04 0.04 -0.04 1.46 1.43 1u7mA11 LYS 16 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1u7mA11 LYS 16 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1u7mA11 LYS 16 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1u7mA11 LYS 16 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1u7mA11 LEU 17 H -0.00 0.47 -0.16 -0.55 8.37 8.13 1u7mA11 LEU 17 HA -0.04 0.00 0.56 -0.75 4.35 4.11 1u7mA11 LEU 17 HB2 -0.09 0.19 0.29 -0.04 1.64 1.99 1u7mA11 LEU 17 HB3 -0.20 -0.05 0.05 -0.04 1.64 1.40 1u7mA11 LEU 17 HG -0.04 0.02 0.08 -0.04 1.64 1.66 1u7mA11 LEU 17 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1u7mA11 LEU 17 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.82 1u7mA11 TYR 18 H 0.03 0.67 -0.12 -0.55 8.29 8.32 1u7mA11 TYR 18 HA -0.01 -0.05 0.37 -0.75 4.56 4.12 1u7mA11 TYR 18 HB2 -0.01 0.11 0.20 -0.04 3.06 3.32 1u7mA11 TYR 18 HB3 -0.01 -0.02 0.01 -0.04 2.98 2.91 1u7mA11 TYR 18 HD2 -0.01 -0.02 -0.15 -0.04 7.15 6.92 1u7mA11 TYR 18 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1u7mA11 ARG 19 H 0.08 0.44 -0.24 -0.55 8.46 8.19 1u7mA11 ARG 19 HA 0.05 0.03 0.50 -0.75 4.34 4.16 1u7mA11 ARG 19 HB2 0.03 0.20 0.18 -0.04 1.90 2.26 1u7mA11 ARG 19 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 1u7mA11 ARG 19 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1u7mA11 ARG 19 HG3 0.04 0.08 0.05 -0.04 1.67 1.80 1u7mA11 ARG 19 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1u7mA11 ARG 19 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1u7mA11 GLU 20 H 0.01 0.36 -0.20 -0.55 8.60 8.23 1u7mA11 GLU 20 HA 0.01 0.07 0.57 -0.75 4.29 4.18 1u7mA11 GLU 20 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 1u7mA11 GLU 20 HB3 -0.02 0.05 0.13 -0.04 1.99 2.11 1u7mA11 GLU 20 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1u7mA11 GLU 20 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.28 1u7mA11 ALA 21 H -0.01 0.68 0.11 -0.55 8.40 8.62 1u7mA11 ALA 21 HA -0.01 -0.01 0.47 -0.75 4.34 4.04 1u7mA11 ALA 21 HB3 -0.04 0.01 0.07 -0.04 1.41 1.42 1u7mA11 SER 22 H 0.06 0.47 -0.43 -0.55 8.46 8.02 1u7mA11 SER 22 HA 0.05 -0.01 0.38 -0.75 4.49 4.15 1u7mA11 SER 22 HB2 0.06 0.07 0.09 -0.04 3.95 4.13 1u7mA11 SER 22 HB3 0.04 0.19 0.09 -0.04 3.93 4.20 1u7mA11 GLU 23 H 0.02 0.31 -0.29 -0.55 8.60 8.10 1u7mA11 GLU 23 HA 0.01 0.05 0.48 -0.75 4.29 4.07 1u7mA11 GLU 23 HB2 0.01 0.05 0.18 -0.04 2.09 2.28 1u7mA11 GLU 23 HB3 0.00 0.07 0.13 -0.04 1.99 2.15 1u7mA11 GLU 23 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1u7mA11 GLU 23 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.27 1u7mA11 LYS 24 H 0.01 0.37 -0.14 -0.55 8.42 8.10 1u7mA11 LYS 24 HA 0.00 0.03 0.48 -0.75 4.32 4.08 1u7mA11 LYS 24 HB2 0.00 0.08 0.19 -0.04 1.87 2.10 1u7mA11 LYS 24 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 1u7mA11 LYS 24 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1u7mA11 LYS 24 HG3 -0.00 0.14 0.05 -0.04 1.46 1.60 1u7mA11 LYS 24 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1u7mA11 LYS 24 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1u7mA11 LYS 24 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1u7mA11 LYS 24 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1u7mA11 ALA 25 H 0.02 0.70 -0.04 -0.55 8.40 8.53 1u7mA11 ALA 25 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1u7mA11 ALA 25 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 1u7mA11 ARG 26 H 0.01 0.42 -0.76 -0.55 8.46 7.58 1u7mA11 ARG 26 HA 0.01 0.08 0.29 -0.75 4.34 3.97 1u7mA11 ARG 26 HB2 0.00 -0.09 0.12 -0.04 1.90 1.89 1u7mA11 ARG 26 HB3 0.01 0.18 0.09 -0.04 1.80 2.03 1u7mA11 ARG 26 HG2 0.00 -0.05 0.05 -0.04 1.67 1.64 1u7mA11 ARG 26 HG3 0.00 0.20 0.08 -0.04 1.67 1.92 1u7mA11 ARG 26 HD2 0.00 -0.08 -0.07 -0.04 3.22 3.03 1u7mA11 ARG 26 HD3 0.00 -0.05 -0.25 -0.04 3.22 2.88 1u7mA11 ASN 27 H 0.01 0.07 -0.51 -0.55 8.53 7.54 1u7mA11 ASN 27 HA 0.00 0.12 0.57 -0.75 4.76 4.70 1u7mA11 ASN 27 HB2 0.00 0.07 0.10 -0.04 2.88 3.01 1u7mA11 ASN 27 HB3 0.01 -0.05 0.09 -0.04 2.79 2.79 1u7mA11 ASN 27 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.93 1u7mA11 ASN 27 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 1u7mA11 PRO 28 HA 0.00 0.13 0.10 -0.51 4.44 4.16 1u7mA11 PRO 28 HB2 -0.00 0.04 0.02 -0.04 2.28 2.29 1u7mA11 PRO 28 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 1u7mA11 PRO 28 HG2 0.00 -0.03 0.11 -0.04 2.03 2.07 1u7mA11 PRO 28 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1u7mA11 PRO 28 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 1u7mA11 PRO 28 HD3 0.00 0.27 0.30 -0.04 3.65 4.18 1u7mA11 GLU 29 H 0.00 0.12 -0.17 -0.55 8.60 8.01 1u7mA11 GLU 29 HA 0.00 0.09 0.38 -0.75 4.29 4.01 1u7mA11 GLU 29 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1u7mA11 GLU 29 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 1u7mA11 GLU 29 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1u7mA11 GLU 29 HG3 0.00 0.02 -0.06 -0.04 2.34 2.26 1u7mA11 LYS 30 H 0.01 0.19 -0.16 -0.55 8.42 7.90 1u7mA11 LYS 30 HA 0.01 0.05 0.62 -0.75 4.32 4.24 1u7mA11 LYS 30 HB2 0.01 -0.04 0.09 -0.04 1.87 1.88 1u7mA11 LYS 30 HB3 0.01 0.18 0.15 -0.04 1.79 2.09 1u7mA11 LYS 30 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1u7mA11 LYS 30 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 1u7mA11 LYS 30 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1u7mA11 LYS 30 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 1u7mA11 LYS 30 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1u7mA11 LYS 30 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1u7mA11 LYS 31 H 0.01 0.64 0.03 -0.55 8.42 8.55 1u7mA11 LYS 31 HA 0.01 0.02 0.43 -0.75 4.32 4.02 1u7mA11 LYS 31 HB2 0.00 0.23 -0.08 -0.04 1.87 1.98 1u7mA11 LYS 31 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.71 1u7mA11 LYS 31 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1u7mA11 LYS 31 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 1u7mA11 LYS 31 HD2 0.01 -0.10 0.05 -0.04 1.69 1.61 1u7mA11 LYS 31 HD3 0.01 0.14 -0.07 -0.04 1.68 1.72 1u7mA11 LYS 31 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1u7mA11 LYS 31 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1u7mA11 SER 32 H -0.00 0.44 -0.46 -0.55 8.46 7.89 1u7mA11 SER 32 HA -0.02 0.07 0.66 -0.75 4.49 4.45 1u7mA11 SER 32 HB2 -0.01 0.14 0.09 -0.04 3.95 4.13 1u7mA11 SER 32 HB3 -0.01 -0.06 0.15 -0.04 3.93 3.97 1u7mA11 VAL 33 H -0.00 0.44 -0.27 -0.55 8.24 7.85 1u7mA11 VAL 33 HA -0.01 0.13 0.87 -0.75 4.13 4.36 1u7mA11 VAL 33 HB 0.01 0.05 0.27 -0.04 2.12 2.40 1u7mA11 VAL 33 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1u7mA11 VAL 33 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 1u7mA11 LEU 34 H 0.00 0.65 0.22 -0.55 8.37 8.69 1u7mA11 LEU 34 HA -0.06 0.03 0.53 -0.75 4.35 4.10 1u7mA11 LEU 34 HB2 0.13 -0.03 0.11 -0.04 1.64 1.80 1u7mA11 LEU 34 HB3 0.09 0.04 0.11 -0.04 1.64 1.83 1u7mA11 LEU 34 HG -0.02 -0.03 -0.22 -0.04 1.64 1.33 1u7mA11 LEU 34 HD13 0.17 0.00 -0.12 -0.04 0.93 0.94 1u7mA11 LEU 34 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 1u7mA11 GLN 35 H -0.04 0.19 -0.47 -0.55 8.47 7.60 1u7mA11 GLN 35 HA -0.09 0.05 0.40 -0.75 4.36 3.96 1u7mA11 GLN 35 HB2 -0.04 0.06 0.05 -0.04 2.15 2.19 1u7mA11 GLN 35 HB3 -0.05 0.01 -0.10 -0.04 2.02 1.84 1u7mA11 GLN 35 HG2 -0.04 0.05 0.07 -0.04 2.40 2.44 1u7mA11 GLN 35 HG3 -0.03 0.03 0.05 -0.04 2.39 2.40 1u7mA11 GLN 35 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.90 1u7mA11 GLN 35 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.57 1u7mA11 LYS 36 H -0.07 0.32 -0.38 -0.55 8.42 7.74 1u7mA11 LYS 36 HA -0.08 0.06 0.46 -0.75 4.32 4.01 1u7mA11 LYS 36 HB2 -0.05 0.14 0.14 -0.04 1.87 2.07 1u7mA11 LYS 36 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.74 1u7mA11 LYS 36 HG2 -0.04 0.03 0.00 -0.04 1.46 1.41 1u7mA11 LYS 36 HG3 -0.03 0.04 0.08 -0.04 1.46 1.52 1u7mA11 LYS 36 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1u7mA11 LYS 36 HD3 -0.04 -0.05 0.02 -0.04 1.68 1.57 1u7mA11 LYS 36 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1u7mA11 LYS 36 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1u7mA11 ILE 37 H -0.13 0.27 -0.18 -0.55 8.25 7.66 1u7mA11 ILE 37 HA -0.15 0.03 0.58 -0.75 4.18 3.89 1u7mA11 ILE 37 HB -0.33 0.15 0.18 -0.04 1.89 1.85 1u7mA11 ILE 37 HG12 -0.03 -0.01 0.03 -0.04 1.49 1.44 1u7mA11 ILE 37 HG13 -0.06 -0.02 0.03 -0.04 1.21 1.11 1u7mA11 ILE 37 HG23 -0.43 -0.01 -0.09 -0.04 0.93 0.36 1u7mA11 ILE 37 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 1u7mA11 LEU 38 H -0.28 0.58 -0.10 -0.55 8.37 8.02 1u7mA11 LEU 38 HA -0.25 -0.02 0.32 -0.75 4.35 3.65 1u7mA11 LEU 38 HB2 -0.15 0.10 0.21 -0.04 1.64 1.75 1u7mA11 LEU 38 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.48 1u7mA11 LEU 38 HG -0.37 0.00 0.03 -0.04 1.64 1.26 1u7mA11 LEU 38 HD13 -0.07 -0.00 -0.13 -0.04 0.93 0.68 1u7mA11 LEU 38 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.75 1u7mA11 GLU 39 H -0.14 0.51 -0.23 -0.55 8.60 8.19 1u7mA11 GLU 39 HA -0.14 0.04 0.55 -0.75 4.29 3.98 1u7mA11 GLU 39 HB2 -0.10 0.10 0.14 -0.04 2.09 2.19 1u7mA11 GLU 39 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.85 1u7mA11 GLU 39 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 1u7mA11 GLU 39 HG3 -0.08 0.15 0.05 -0.04 2.34 2.41 1u7mA11 ASP 40 H -0.19 0.49 -0.06 -0.55 8.40 8.09 1u7mA11 ASP 40 HA -0.29 0.01 0.55 -0.75 4.63 4.15 1u7mA11 ASP 40 HB2 -0.20 0.15 0.32 -0.04 2.71 2.94 1u7mA11 ASP 40 HB3 -0.30 -0.06 0.04 -0.04 2.70 2.34 1u7mA11 GLU 41 H -0.32 0.64 -0.15 -0.55 8.60 8.23 1u7mA11 GLU 41 HA -0.59 0.00 0.45 -0.75 4.29 3.41 1u7mA11 GLU 41 HB2 -0.19 0.10 0.08 -0.04 2.09 2.04 1u7mA11 GLU 41 HB3 -0.10 -0.02 0.05 -0.04 1.99 1.89 1u7mA11 GLU 41 HG2 -0.20 0.14 -0.03 -0.04 2.34 2.21 1u7mA11 GLU 41 HG3 -0.09 -0.04 -0.07 -0.04 2.34 2.10 1u7mA11 GLU 42 H -0.24 0.49 -0.15 -0.55 8.60 8.16 1u7mA11 GLU 42 HA -0.14 -0.01 0.49 -0.75 4.29 3.87 1u7mA11 GLU 42 HB2 -0.12 0.09 0.17 -0.04 2.09 2.19 1u7mA11 GLU 42 HB3 -0.16 0.14 0.18 -0.04 1.99 2.11 1u7mA11 GLU 42 HG2 -0.12 -0.02 -0.09 -0.04 2.34 2.07 1u7mA11 GLU 42 HG3 -0.08 -0.05 0.07 -0.04 2.34 2.24 1u7mA11 LYS 43 H -0.38 0.40 -0.32 -0.55 8.42 7.56 1u7mA11 LYS 43 HA -0.50 0.01 0.48 -0.75 4.32 3.56 1u7mA11 LYS 43 HB2 -0.35 0.12 0.19 -0.04 1.87 1.80 1u7mA11 LYS 43 HB3 -0.76 0.06 0.11 -0.04 1.79 1.17 1u7mA11 LYS 43 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1u7mA11 LYS 43 HG3 -0.51 -0.05 0.06 -0.04 1.46 0.92 1u7mA11 LYS 43 HD2 -0.15 -0.02 0.03 -0.04 1.69 1.51 1u7mA11 LYS 43 HD3 -0.09 0.04 0.02 -0.04 1.68 1.61 1u7mA11 LYS 43 HE2 0.23 -0.01 0.01 -0.04 2.99 3.18 1u7mA11 LYS 43 HE3 0.06 -0.00 0.00 -0.04 2.99 3.00 1u7mA11 HIS 44 H -0.67 0.48 -0.06 -0.55 8.41 7.62 1u7mA11 HIS 44 HA -0.60 0.01 0.49 -0.75 4.63 3.77 1u7mA11 HIS 44 HB2 -0.19 0.15 0.18 -0.04 3.26 3.36 1u7mA11 HIS 44 HB3 -0.11 -0.06 0.06 -0.04 3.20 3.04 1u7mA11 HIS 44 HD2 -0.96 -0.09 -0.05 -0.04 6.97 5.83 1u7mA11 HIS 44 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.61 1u7mA11 ILE 45 H -0.20 0.63 -0.13 -0.55 8.25 8.00 1u7mA11 ILE 45 HA -0.23 -0.04 0.41 -0.75 4.18 3.57 1u7mA11 ILE 45 HB -0.09 0.14 0.20 -0.04 1.89 2.10 1u7mA11 ILE 45 HG12 0.09 -0.02 -0.02 -0.04 1.49 1.50 1u7mA11 ILE 45 HG13 0.20 -0.06 0.01 -0.04 1.21 1.32 1u7mA11 ILE 45 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 1u7mA11 ILE 45 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 1u7mA11 GLU 46 H -0.24 0.56 -0.12 -0.55 8.60 8.25 1u7mA11 GLU 46 HA -0.03 0.00 0.47 -0.75 4.29 3.98 1u7mA11 GLU 46 HB2 -0.31 0.19 0.20 -0.04 2.09 2.13 1u7mA11 GLU 46 HB3 0.01 -0.04 -0.01 -0.04 1.99 1.91 1u7mA11 GLU 46 HG2 -0.12 0.13 0.07 -0.04 2.34 2.38 1u7mA11 GLU 46 HG3 -0.08 -0.04 0.02 -0.04 2.34 2.20 1u7mA11 TRP 47 H -0.20 0.45 -0.18 -0.55 7.97 7.50 1u7mA11 TRP 47 HA -0.03 0.03 0.39 -0.75 4.62 4.26 1u7mA11 TRP 47 HB2 -0.04 0.09 0.17 -0.04 3.23 3.41 1u7mA11 TRP 47 HB3 -0.03 -0.04 0.06 -0.04 3.23 3.17 1u7mA11 TRP 47 HD1 -0.00 -0.05 -0.05 -0.04 7.22 7.08 1u7mA11 TRP 47 HE1 0.01 -0.05 0.00 -0.04 10.20 10.13 1u7mA11 TRP 47 HE3 -0.04 -0.01 0.01 -0.04 7.59 7.51 1u7mA11 TRP 47 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.39 1u7mA11 TRP 47 HZ3 -0.07 -0.03 -0.03 -0.04 7.13 6.97 1u7mA11 TRP 47 HH2 0.09 -0.02 -0.03 -0.04 7.19 7.19 1u7mA11 LEU 48 H -0.03 0.70 -0.01 -0.55 8.37 8.49 1u7mA11 LEU 48 HA -0.09 -0.00 0.42 -0.75 4.35 3.92 1u7mA11 LEU 48 HB2 -0.52 0.14 0.19 -0.04 1.64 1.41 1u7mA11 LEU 48 HB3 -1.52 -0.02 -0.02 -0.04 1.64 0.05 1u7mA11 LEU 48 HG -0.49 -0.07 -0.02 -0.04 1.64 1.02 1u7mA11 LEU 48 HD13 -0.07 -0.04 0.04 -0.04 0.93 0.82 1u7mA11 LEU 48 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1u7mA11 GLU 49 H -0.20 0.55 -0.13 -0.55 8.60 8.27 1u7mA11 GLU 49 HA 0.14 -0.02 0.49 -0.75 4.29 4.14 1u7mA11 GLU 49 HB2 0.09 0.09 0.15 -0.04 2.09 2.38 1u7mA11 GLU 49 HB3 0.05 0.10 0.08 -0.04 1.99 2.19 1u7mA11 GLU 49 HG2 0.09 0.01 -0.01 -0.04 2.34 2.39 1u7mA11 GLU 49 HG3 0.20 -0.06 0.05 -0.04 2.34 2.48 1u7mA11 THR 50 H 0.05 0.45 -0.20 -0.55 8.28 8.03 1u7mA11 THR 50 HA 0.05 0.01 0.48 -0.75 4.39 4.18 1u7mA11 THR 50 HB 0.13 0.06 0.21 -0.04 4.32 4.67 1u7mA11 THR 50 HG23 0.05 -0.03 -0.01 -0.04 1.22 1.20 1u7mA11 ILE 51 H 0.04 0.43 -0.24 -0.55 8.25 7.93 1u7mA11 ILE 51 HA 0.02 0.03 0.56 -0.75 4.18 4.03 1u7mA11 ILE 51 HB 0.03 0.09 0.17 -0.04 1.89 2.13 1u7mA11 ILE 51 HG12 0.01 -0.08 0.01 -0.04 1.49 1.38 1u7mA11 ILE 51 HG13 0.04 0.08 -0.01 -0.04 1.21 1.27 1u7mA11 ILE 51 HG23 0.03 -0.05 -0.05 -0.04 0.93 0.82 1u7mA11 ILE 51 HD13 0.04 -0.05 -0.13 -0.04 0.88 0.71 1u7mA11 ASN 52 H 0.05 0.23 -0.32 -0.55 8.53 7.94 1u7mA11 ASN 52 HA 0.06 -0.03 0.48 -0.75 4.76 4.52 1u7mA11 ASN 52 HB2 0.14 0.01 0.13 -0.04 2.88 3.12 1u7mA11 ASN 52 HB3 0.09 0.19 0.08 -0.04 2.79 3.11 1u7mA11 ASN 52 HD21 0.10 0.04 0.01 -0.04 7.03 7.14 1u7mA11 ASN 52 HD22 0.06 -0.04 0.01 -0.04 7.74 7.74 1u7mA11 GLY 53 H 0.04 0.08 0.07 -0.55 8.43 8.08 1u7mA11 GLY 53 HA2 0.03 0.22 0.54 -0.51 4.01 4.29 1u7mA11 GLY 53 HA3 0.02 0.05 0.14 -0.51 4.01 3.71