============================================================================= 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 2.436 18.713 0.743 -99.200 -91.000 TYR 8 0.840 6.888 6.163 -2.621 -99.200 -91.000 TYR 18 0.840 -3.838 -2.803 3.371 -99.200 -91.000 HIS 44 0.900 -3.583 5.103 -4.353 -99.200 -91.000 TRP 47 1.040 -0.887 7.139 -10.689 -99.200 -91.000 TRP6 47 1.020 -2.943 7.112 -9.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7mA20 MET 1 HA 0.01 0.01 0.20 -0.75 4.52 3.99 1u7mA20 MET 1 HB2 -0.00 -0.20 0.04 -0.04 2.15 1.95 1u7mA20 MET 1 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 1u7mA20 MET 1 HG2 0.01 0.08 0.05 -0.04 2.63 2.73 1u7mA20 MET 1 HG3 -0.01 0.04 0.05 -0.04 2.56 2.60 1u7mA20 MET 1 HE3 -0.01 0.03 0.02 -0.04 2.10 2.10 1u7mA20 ASP 2 H 0.03 0.12 0.09 -0.55 8.40 8.09 1u7mA20 ASP 2 HA 0.04 0.14 0.34 -0.75 4.63 4.40 1u7mA20 ASP 2 HB2 0.10 0.05 0.05 -0.04 2.71 2.86 1u7mA20 ASP 2 HB3 0.05 0.03 0.11 -0.04 2.70 2.85 1u7mA20 TYR 3 H 0.08 0.05 -0.03 -0.55 8.29 7.84 1u7mA20 TYR 3 HA 0.03 0.11 0.54 -0.75 4.56 4.48 1u7mA20 TYR 3 HB2 0.02 -0.00 -0.39 -0.04 3.06 2.65 1u7mA20 TYR 3 HB3 0.02 0.02 0.12 -0.04 2.98 3.09 1u7mA20 TYR 3 HD2 0.02 0.03 0.03 -0.04 7.15 7.18 1u7mA20 TYR 3 HE2 0.01 -0.01 0.00 -0.04 6.85 6.82 1u7mA20 LEU 4 H -0.01 0.03 -0.00 -0.55 8.37 7.84 1u7mA20 LEU 4 HA 0.09 0.21 0.55 -0.75 4.35 4.45 1u7mA20 LEU 4 HB2 0.11 0.09 0.13 -0.04 1.64 1.92 1u7mA20 LEU 4 HB3 0.09 0.04 -0.13 -0.04 1.64 1.60 1u7mA20 LEU 4 HG 0.09 -0.24 0.05 -0.04 1.64 1.51 1u7mA20 LEU 4 HD13 0.24 0.01 -0.20 -0.04 0.93 0.94 1u7mA20 LEU 4 HD23 0.09 0.03 -0.16 -0.04 0.89 0.81 1u7mA20 ARG 5 H 0.04 0.18 0.11 -0.55 8.46 8.24 1u7mA20 ARG 5 HA 0.13 0.07 0.40 -0.75 4.34 4.20 1u7mA20 ARG 5 HB2 0.01 0.02 0.15 -0.04 1.90 2.03 1u7mA20 ARG 5 HB3 -0.02 0.11 0.01 -0.04 1.80 1.86 1u7mA20 ARG 5 HG2 -0.05 0.00 0.03 -0.04 1.67 1.61 1u7mA20 ARG 5 HG3 -0.06 0.09 0.03 -0.04 1.67 1.69 1u7mA20 ARG 5 HD2 -0.09 -0.13 0.06 -0.04 3.22 3.02 1u7mA20 ARG 5 HD3 -0.26 0.04 -0.01 -0.04 3.22 2.95 1u7mA20 GLU 6 H -0.06 0.05 -0.23 -0.55 8.60 7.82 1u7mA20 GLU 6 HA -0.05 0.11 0.36 -0.75 4.29 3.95 1u7mA20 GLU 6 HB2 -0.21 0.07 -0.00 -0.04 2.09 1.91 1u7mA20 GLU 6 HB3 -0.32 0.00 -0.13 -0.04 1.99 1.50 1u7mA20 GLU 6 HG2 -0.14 -0.01 -0.00 -0.04 2.34 2.15 1u7mA20 GLU 6 HG3 -0.10 0.00 0.06 -0.04 2.34 2.26 1u7mA20 LEU 7 H 0.02 0.24 -0.64 -0.55 8.37 7.45 1u7mA20 LEU 7 HA 0.04 0.13 0.68 -0.75 4.35 4.44 1u7mA20 LEU 7 HB2 0.07 0.15 0.10 -0.04 1.64 1.92 1u7mA20 LEU 7 HB3 0.06 -0.01 0.00 -0.04 1.64 1.66 1u7mA20 LEU 7 HG 0.05 0.02 -0.19 -0.04 1.64 1.48 1u7mA20 LEU 7 HD13 0.03 -0.00 -0.26 -0.04 0.93 0.66 1u7mA20 LEU 7 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 1u7mA20 TYR 8 H 0.18 0.55 0.16 -0.55 8.29 8.62 1u7mA20 TYR 8 HA 0.03 0.02 0.37 -0.75 4.56 4.22 1u7mA20 TYR 8 HB2 0.02 0.08 0.09 -0.04 3.06 3.21 1u7mA20 TYR 8 HB3 0.01 0.07 0.05 -0.04 2.98 3.07 1u7mA20 TYR 8 HD2 0.02 -0.04 -0.06 -0.04 7.15 7.03 1u7mA20 TYR 8 HE2 0.01 0.03 -0.09 -0.04 6.85 6.76 1u7mA20 LYS 9 H 0.12 0.46 -0.32 -0.55 8.42 8.13 1u7mA20 LYS 9 HA 0.06 0.05 0.43 -0.75 4.32 4.11 1u7mA20 LYS 9 HB2 0.01 0.13 0.08 -0.04 1.87 2.04 1u7mA20 LYS 9 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1u7mA20 LYS 9 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 1u7mA20 LYS 9 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1u7mA20 LYS 9 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1u7mA20 LYS 9 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1u7mA20 LYS 9 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1u7mA20 LYS 9 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1u7mA20 LEU 10 H 0.05 0.26 -0.08 -0.55 8.37 8.05 1u7mA20 LEU 10 HA 0.03 0.02 0.50 -0.75 4.35 4.15 1u7mA20 LEU 10 HB2 0.04 0.11 0.14 -0.04 1.64 1.89 1u7mA20 LEU 10 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1u7mA20 LEU 10 HG 0.02 -0.04 0.03 -0.04 1.64 1.61 1u7mA20 LEU 10 HD13 0.01 -0.01 0.10 -0.04 0.93 0.99 1u7mA20 LEU 10 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 1u7mA20 GLU 11 H 0.08 0.53 -0.21 -0.55 8.60 8.46 1u7mA20 GLU 11 HA 0.08 -0.00 0.47 -0.75 4.29 4.08 1u7mA20 GLU 11 HB2 0.09 0.05 0.13 -0.04 2.09 2.32 1u7mA20 GLU 11 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1u7mA20 GLU 11 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 1u7mA20 GLU 11 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.14 1u7mA20 GLN 12 H 0.13 0.64 -0.11 -0.55 8.47 8.59 1u7mA20 GLN 12 HA 0.09 0.01 0.58 -0.75 4.36 4.28 1u7mA20 GLN 12 HB2 0.10 0.14 0.18 -0.04 2.15 2.53 1u7mA20 GLN 12 HB3 0.07 -0.06 0.06 -0.04 2.02 2.04 1u7mA20 GLN 12 HG2 0.15 -0.05 0.02 -0.04 2.40 2.47 1u7mA20 GLN 12 HG3 0.33 0.09 0.02 -0.04 2.39 2.78 1u7mA20 GLN 12 HE21 0.01 0.05 -0.08 -0.04 6.97 6.90 1u7mA20 GLN 12 HE22 -0.15 -0.01 -0.04 -0.04 7.69 7.45 1u7mA20 GLN 13 H 0.05 0.51 -0.06 -0.55 8.47 8.43 1u7mA20 GLN 13 HA 0.02 0.02 0.54 -0.75 4.36 4.18 1u7mA20 GLN 13 HB2 0.02 0.11 0.21 -0.04 2.15 2.45 1u7mA20 GLN 13 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 1u7mA20 GLN 13 HG2 0.02 0.13 0.03 -0.04 2.40 2.55 1u7mA20 GLN 13 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 1u7mA20 GLN 13 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1u7mA20 GLN 13 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1u7mA20 ALA 14 H 0.05 0.45 -0.23 -0.55 8.40 8.12 1u7mA20 ALA 14 HA -0.08 0.03 0.58 -0.75 4.34 4.12 1u7mA20 ALA 14 HB3 0.08 0.05 0.10 -0.04 1.41 1.60 1u7mA20 MET 15 H 0.10 0.30 -0.21 -0.55 8.47 8.11 1u7mA20 MET 15 HA 0.23 -0.01 0.41 -0.75 4.52 4.40 1u7mA20 MET 15 HB2 0.07 0.11 0.18 -0.04 2.15 2.47 1u7mA20 MET 15 HB3 0.06 -0.03 0.06 -0.04 2.03 2.08 1u7mA20 MET 15 HG2 0.10 -0.06 0.04 -0.04 2.63 2.67 1u7mA20 MET 15 HG3 0.06 0.12 0.03 -0.04 2.56 2.74 1u7mA20 MET 15 HE3 -0.06 0.00 0.01 -0.04 2.10 2.01 1u7mA20 LYS 16 H 0.05 0.63 -0.12 -0.55 8.42 8.42 1u7mA20 LYS 16 HA 0.03 0.03 0.53 -0.75 4.32 4.16 1u7mA20 LYS 16 HB2 0.02 0.13 0.14 -0.04 1.87 2.13 1u7mA20 LYS 16 HB3 0.01 0.06 0.11 -0.04 1.79 1.93 1u7mA20 LYS 16 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1u7mA20 LYS 16 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 1u7mA20 LYS 16 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1u7mA20 LYS 16 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 1u7mA20 LYS 16 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1u7mA20 LYS 16 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1u7mA20 LEU 17 H -0.02 0.49 -0.12 -0.55 8.37 8.18 1u7mA20 LEU 17 HA -0.05 0.01 0.56 -0.75 4.35 4.12 1u7mA20 LEU 17 HB2 -0.13 0.16 0.31 -0.04 1.64 1.94 1u7mA20 LEU 17 HB3 -0.22 -0.05 0.05 -0.04 1.64 1.38 1u7mA20 LEU 17 HG -0.05 0.04 0.08 -0.04 1.64 1.67 1u7mA20 LEU 17 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.79 1u7mA20 LEU 17 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.82 1u7mA20 TYR 18 H 0.00 0.71 -0.10 -0.55 8.29 8.34 1u7mA20 TYR 18 HA -0.01 -0.05 0.39 -0.75 4.56 4.13 1u7mA20 TYR 18 HB2 -0.01 0.11 0.20 -0.04 3.06 3.32 1u7mA20 TYR 18 HB3 -0.01 -0.03 0.01 -0.04 2.98 2.90 1u7mA20 TYR 18 HD2 -0.01 -0.04 -0.17 -0.04 7.15 6.89 1u7mA20 TYR 18 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 1u7mA20 ARG 19 H 0.09 0.47 -0.23 -0.55 8.46 8.24 1u7mA20 ARG 19 HA 0.05 0.01 0.49 -0.75 4.34 4.12 1u7mA20 ARG 19 HB2 0.04 0.17 0.22 -0.04 1.90 2.28 1u7mA20 ARG 19 HB3 0.02 -0.01 -0.00 -0.04 1.80 1.77 1u7mA20 ARG 19 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 1u7mA20 ARG 19 HG3 0.02 -0.04 0.08 -0.04 1.67 1.68 1u7mA20 ARG 19 HD2 0.04 -0.05 0.02 -0.04 3.22 3.18 1u7mA20 ARG 19 HD3 0.04 0.12 0.03 -0.04 3.22 3.36 1u7mA20 GLU 20 H 0.02 0.36 -0.25 -0.55 8.60 8.18 1u7mA20 GLU 20 HA 0.01 0.06 0.55 -0.75 4.29 4.16 1u7mA20 GLU 20 HB2 -0.00 0.10 0.16 -0.04 2.09 2.30 1u7mA20 GLU 20 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 1u7mA20 GLU 20 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 1u7mA20 GLU 20 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.30 1u7mA20 ALA 21 H 0.01 0.68 0.11 -0.55 8.40 8.66 1u7mA20 ALA 21 HA 0.00 0.02 0.43 -0.75 4.34 4.04 1u7mA20 ALA 21 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1u7mA20 SER 22 H 0.07 0.53 -0.26 -0.55 8.46 8.25 1u7mA20 SER 22 HA 0.04 -0.05 0.47 -0.75 4.49 4.19 1u7mA20 SER 22 HB2 0.05 0.06 0.12 -0.04 3.95 4.13 1u7mA20 SER 22 HB3 0.03 0.18 0.10 -0.04 3.93 4.20 1u7mA20 GLU 23 H 0.02 0.28 -0.25 -0.55 8.60 8.10 1u7mA20 GLU 23 HA 0.01 0.03 0.46 -0.75 4.29 4.04 1u7mA20 GLU 23 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 1u7mA20 GLU 23 HB3 0.01 0.07 0.16 -0.04 1.99 2.19 1u7mA20 GLU 23 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1u7mA20 GLU 23 HG3 0.00 -0.03 0.07 -0.04 2.34 2.35 1u7mA20 LYS 24 H 0.01 0.62 0.01 -0.55 8.42 8.51 1u7mA20 LYS 24 HA 0.00 0.05 0.44 -0.75 4.32 4.06 1u7mA20 LYS 24 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1u7mA20 LYS 24 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 1u7mA20 LYS 24 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 1u7mA20 LYS 24 HG3 0.00 0.08 0.03 -0.04 1.46 1.53 1u7mA20 LYS 24 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.53 1u7mA20 LYS 24 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 1u7mA20 LYS 24 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1u7mA20 LYS 24 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1u7mA20 ALA 25 H 0.01 0.46 -0.23 -0.55 8.40 8.10 1u7mA20 ALA 25 HA 0.01 0.01 0.55 -0.75 4.34 4.15 1u7mA20 ALA 25 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1u7mA20 ARG 26 H 0.01 0.48 -0.07 -0.55 8.46 8.33 1u7mA20 ARG 26 HA 0.01 0.00 0.29 -0.75 4.34 3.88 1u7mA20 ARG 26 HB2 0.00 -0.09 0.20 -0.04 1.90 1.97 1u7mA20 ARG 26 HB3 0.00 0.21 0.12 -0.04 1.80 2.09 1u7mA20 ARG 26 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1u7mA20 ARG 26 HG3 0.00 -0.08 0.03 -0.04 1.67 1.58 1u7mA20 ARG 26 HD2 0.00 0.21 -0.12 -0.04 3.22 3.27 1u7mA20 ARG 26 HD3 0.00 0.18 -0.67 -0.04 3.22 2.69 1u7mA20 ASN 27 H 0.01 0.03 -0.59 -0.55 8.53 7.43 1u7mA20 ASN 27 HA 0.00 0.24 0.86 -0.75 4.76 5.10 1u7mA20 ASN 27 HB2 0.00 0.24 -0.08 -0.04 2.88 3.01 1u7mA20 ASN 27 HB3 0.01 -0.08 0.07 -0.04 2.79 2.74 1u7mA20 ASN 27 HD21 0.00 0.11 0.03 -0.04 7.03 7.13 1u7mA20 ASN 27 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1u7mA20 PRO 28 HA -0.00 0.05 0.23 -0.51 4.44 4.21 1u7mA20 PRO 28 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 1u7mA20 PRO 28 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1u7mA20 PRO 28 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1u7mA20 PRO 28 HG3 -0.00 0.10 0.08 -0.04 2.03 2.17 1u7mA20 PRO 28 HD2 0.00 0.14 0.24 -0.04 3.68 4.02 1u7mA20 PRO 28 HD3 0.00 0.24 0.20 -0.04 3.65 4.05 1u7mA20 GLU 29 H 0.00 0.16 -0.26 -0.55 8.60 7.96 1u7mA20 GLU 29 HA 0.00 0.11 0.33 -0.75 4.29 3.97 1u7mA20 GLU 29 HB2 0.00 -0.00 0.08 -0.04 2.09 2.13 1u7mA20 GLU 29 HB3 0.00 0.04 -0.03 -0.04 1.99 1.96 1u7mA20 GLU 29 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1u7mA20 GLU 29 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1u7mA20 LYS 30 H 0.01 0.18 -0.26 -0.55 8.42 7.78 1u7mA20 LYS 30 HA 0.01 0.14 0.82 -0.75 4.32 4.54 1u7mA20 LYS 30 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1u7mA20 LYS 30 HB3 0.01 0.04 -0.08 -0.04 1.79 1.72 1u7mA20 LYS 30 HG2 0.01 0.06 0.11 -0.04 1.46 1.60 1u7mA20 LYS 30 HG3 0.02 0.00 -0.04 -0.04 1.46 1.40 1u7mA20 LYS 30 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1u7mA20 LYS 30 HD3 0.01 0.09 0.07 -0.04 1.68 1.81 1u7mA20 LYS 30 HE2 0.01 0.07 0.00 -0.04 2.99 3.03 1u7mA20 LYS 30 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1u7mA20 LYS 31 H 0.01 0.58 0.18 -0.55 8.42 8.63 1u7mA20 LYS 31 HA 0.01 0.04 0.46 -0.75 4.32 4.07 1u7mA20 LYS 31 HB2 0.01 0.05 0.01 -0.04 1.87 1.89 1u7mA20 LYS 31 HB3 -0.00 -0.02 -0.07 -0.04 1.79 1.66 1u7mA20 LYS 31 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.41 1u7mA20 LYS 31 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1u7mA20 LYS 31 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 1u7mA20 LYS 31 HD3 -0.00 -0.00 -0.11 -0.04 1.68 1.52 1u7mA20 LYS 31 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1u7mA20 LYS 31 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1u7mA20 SER 32 H -0.00 0.32 -0.43 -0.55 8.46 7.80 1u7mA20 SER 32 HA -0.02 0.12 0.70 -0.75 4.49 4.53 1u7mA20 SER 32 HB2 -0.01 0.00 0.02 -0.04 3.95 3.93 1u7mA20 SER 32 HB3 -0.01 0.09 0.02 -0.04 3.93 3.99 1u7mA20 VAL 33 H -0.01 0.38 -0.31 -0.55 8.24 7.75 1u7mA20 VAL 33 HA -0.01 0.16 0.86 -0.75 4.13 4.38 1u7mA20 VAL 33 HB 0.01 0.03 0.23 -0.04 2.12 2.35 1u7mA20 VAL 33 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 1u7mA20 VAL 33 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1u7mA20 LEU 34 H 0.00 0.58 0.21 -0.55 8.37 8.61 1u7mA20 LEU 34 HA -0.06 0.06 0.54 -0.75 4.35 4.14 1u7mA20 LEU 34 HB2 0.08 -0.01 0.12 -0.04 1.64 1.79 1u7mA20 LEU 34 HB3 0.07 0.06 0.11 -0.04 1.64 1.84 1u7mA20 LEU 34 HG -0.05 -0.03 -0.19 -0.04 1.64 1.33 1u7mA20 LEU 34 HD13 0.17 0.01 -0.08 -0.04 0.93 0.99 1u7mA20 LEU 34 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1u7mA20 GLN 35 H -0.05 0.14 -0.49 -0.55 8.47 7.52 1u7mA20 GLN 35 HA -0.10 0.06 0.35 -0.75 4.36 3.92 1u7mA20 GLN 35 HB2 -0.04 0.24 0.12 -0.04 2.15 2.43 1u7mA20 GLN 35 HB3 -0.04 0.02 -0.06 -0.04 2.02 1.90 1u7mA20 GLN 35 HG2 -0.04 0.04 -0.01 -0.04 2.40 2.35 1u7mA20 GLN 35 HG3 -0.06 -0.02 -0.14 -0.04 2.39 2.13 1u7mA20 GLN 35 HE21 -0.08 -0.09 0.07 -0.04 6.97 6.83 1u7mA20 GLN 35 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.60 1u7mA20 LYS 36 H -0.07 0.29 -0.33 -0.55 8.42 7.75 1u7mA20 LYS 36 HA -0.08 0.07 0.51 -0.75 4.32 4.07 1u7mA20 LYS 36 HB2 -0.04 0.14 0.12 -0.04 1.87 2.05 1u7mA20 LYS 36 HB3 -0.04 -0.00 0.00 -0.04 1.79 1.70 1u7mA20 LYS 36 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.40 1u7mA20 LYS 36 HG3 -0.04 0.02 0.00 -0.04 1.46 1.41 1u7mA20 LYS 36 HD2 -0.02 0.06 0.06 -0.04 1.69 1.74 1u7mA20 LYS 36 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1u7mA20 LYS 36 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1u7mA20 LYS 36 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1u7mA20 ILE 37 H -0.12 0.24 -0.19 -0.55 8.25 7.63 1u7mA20 ILE 37 HA -0.14 0.03 0.55 -0.75 4.18 3.87 1u7mA20 ILE 37 HB -0.28 0.14 0.19 -0.04 1.89 1.89 1u7mA20 ILE 37 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.47 1u7mA20 ILE 37 HG13 -0.05 -0.02 0.04 -0.04 1.21 1.14 1u7mA20 ILE 37 HG23 -0.28 -0.00 -0.08 -0.04 0.93 0.52 1u7mA20 ILE 37 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 1u7mA20 LEU 38 H -0.28 0.60 -0.08 -0.55 8.37 8.07 1u7mA20 LEU 38 HA -0.28 -0.02 0.33 -0.75 4.35 3.63 1u7mA20 LEU 38 HB2 -0.16 0.12 0.17 -0.04 1.64 1.73 1u7mA20 LEU 38 HB3 -0.14 -0.02 0.02 -0.04 1.64 1.45 1u7mA20 LEU 38 HG -0.38 0.10 0.02 -0.04 1.64 1.34 1u7mA20 LEU 38 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1u7mA20 LEU 38 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.66 1u7mA20 GLU 39 H -0.15 0.46 -0.28 -0.55 8.60 8.08 1u7mA20 GLU 39 HA -0.15 0.04 0.55 -0.75 4.29 3.97 1u7mA20 GLU 39 HB2 -0.10 0.10 0.16 -0.04 2.09 2.21 1u7mA20 GLU 39 HB3 -0.10 -0.03 0.04 -0.04 1.99 1.85 1u7mA20 GLU 39 HG2 -0.09 -0.04 0.02 -0.04 2.34 2.20 1u7mA20 GLU 39 HG3 -0.09 0.11 0.04 -0.04 2.34 2.35 1u7mA20 ASP 40 H -0.19 0.53 -0.03 -0.55 8.40 8.16 1u7mA20 ASP 40 HA -0.30 0.01 0.58 -0.75 4.63 4.17 1u7mA20 ASP 40 HB2 -0.19 0.15 0.31 -0.04 2.71 2.94 1u7mA20 ASP 40 HB3 -0.25 -0.05 0.05 -0.04 2.70 2.41 1u7mA20 GLU 41 H -0.33 0.66 -0.12 -0.55 8.60 8.26 1u7mA20 GLU 41 HA -0.63 -0.01 0.41 -0.75 4.29 3.31 1u7mA20 GLU 41 HB2 -0.19 0.10 0.08 -0.04 2.09 2.03 1u7mA20 GLU 41 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.87 1u7mA20 GLU 41 HG2 -0.20 0.15 -0.09 -0.04 2.34 2.17 1u7mA20 GLU 41 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.18 1u7mA20 GLU 42 H -0.27 0.47 -0.20 -0.55 8.60 8.06 1u7mA20 GLU 42 HA -0.18 -0.00 0.51 -0.75 4.29 3.86 1u7mA20 GLU 42 HB2 -0.15 0.09 0.16 -0.04 2.09 2.15 1u7mA20 GLU 42 HB3 -0.19 0.14 0.17 -0.04 1.99 2.07 1u7mA20 GLU 42 HG2 -0.14 -0.02 -0.08 -0.04 2.34 2.06 1u7mA20 GLU 42 HG3 -0.11 -0.04 0.07 -0.04 2.34 2.22 1u7mA20 LYS 43 H -0.43 0.40 -0.28 -0.55 8.42 7.56 1u7mA20 LYS 43 HA -0.56 0.01 0.52 -0.75 4.32 3.54 1u7mA20 LYS 43 HB2 -0.40 0.12 0.20 -0.04 1.87 1.75 1u7mA20 LYS 43 HB3 -0.85 0.05 0.10 -0.04 1.79 1.05 1u7mA20 LYS 43 HG2 -0.08 -0.00 0.03 -0.04 1.46 1.36 1u7mA20 LYS 43 HG3 -0.83 -0.06 0.08 -0.04 1.46 0.61 1u7mA20 LYS 43 HD2 -0.19 -0.02 0.03 -0.04 1.69 1.46 1u7mA20 LYS 43 HD3 -0.11 0.03 0.02 -0.04 1.68 1.58 1u7mA20 LYS 43 HE2 0.17 0.00 0.01 -0.04 2.99 3.13 1u7mA20 LYS 43 HE3 0.18 -0.02 0.01 -0.04 2.99 3.12 1u7mA20 HIS 44 H -0.69 0.49 -0.08 -0.55 8.41 7.58 1u7mA20 HIS 44 HA -0.47 0.01 0.48 -0.75 4.63 3.90 1u7mA20 HIS 44 HB2 -0.21 0.15 0.19 -0.04 3.26 3.35 1u7mA20 HIS 44 HB3 -0.10 -0.06 0.07 -0.04 3.20 3.06 1u7mA20 HIS 44 HD2 -0.80 -0.09 -0.07 -0.04 6.97 5.97 1u7mA20 HIS 44 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 1u7mA20 ILE 45 H -0.25 0.60 -0.09 -0.55 8.25 7.96 1u7mA20 ILE 45 HA -0.46 -0.05 0.46 -0.75 4.18 3.38 1u7mA20 ILE 45 HB -0.17 0.14 0.20 -0.04 1.89 2.02 1u7mA20 ILE 45 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.43 1u7mA20 ILE 45 HG13 -0.41 -0.06 0.04 -0.04 1.21 0.73 1u7mA20 ILE 45 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.77 1u7mA20 ILE 45 HD13 -0.12 0.00 -0.07 -0.04 0.88 0.65 1u7mA20 GLU 46 H -0.29 0.59 -0.15 -0.55 8.60 8.21 1u7mA20 GLU 46 HA -0.05 -0.00 0.45 -0.75 4.29 3.94 1u7mA20 GLU 46 HB2 -0.38 0.13 0.25 -0.04 2.09 2.05 1u7mA20 GLU 46 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.85 1u7mA20 GLU 46 HG2 -0.12 0.05 0.05 -0.04 2.34 2.28 1u7mA20 GLU 46 HG3 -0.10 -0.03 0.02 -0.04 2.34 2.20 1u7mA20 TRP 47 H -0.23 0.52 -0.15 -0.55 7.97 7.57 1u7mA20 TRP 47 HA -0.00 0.03 0.41 -0.75 4.62 4.31 1u7mA20 TRP 47 HB2 -0.01 0.09 0.18 -0.04 3.23 3.44 1u7mA20 TRP 47 HB3 -0.01 -0.05 0.07 -0.04 3.23 3.20 1u7mA20 TRP 47 HD1 0.00 -0.05 -0.05 -0.04 7.22 7.08 1u7mA20 TRP 47 HE1 0.01 -0.04 0.00 -0.04 10.20 10.14 1u7mA20 TRP 47 HE3 -0.02 -0.01 0.01 -0.04 7.59 7.54 1u7mA20 TRP 47 HZ2 0.04 -0.02 -0.02 -0.04 7.44 7.40 1u7mA20 TRP 47 HZ3 -0.06 -0.02 -0.03 -0.04 7.13 6.97 1u7mA20 TRP 47 HH2 0.09 -0.02 -0.03 -0.04 7.19 7.20 1u7mA20 LEU 48 H 0.04 0.65 -0.02 -0.55 8.37 8.49 1u7mA20 LEU 48 HA 0.07 -0.01 0.45 -0.75 4.35 4.11 1u7mA20 LEU 48 HB2 -0.44 0.11 0.22 -0.04 1.64 1.49 1u7mA20 LEU 48 HB3 -0.48 -0.07 0.01 -0.04 1.64 1.05 1u7mA20 LEU 48 HG -0.01 0.09 0.05 -0.04 1.64 1.72 1u7mA20 LEU 48 HD13 -0.32 -0.03 -0.17 -0.04 0.93 0.37 1u7mA20 LEU 48 HD23 0.05 -0.03 0.03 -0.04 0.89 0.90 1u7mA20 GLU 49 H -0.00 0.64 -0.11 -0.55 8.60 8.57 1u7mA20 GLU 49 HA 0.20 0.01 0.49 -0.75 4.29 4.23 1u7mA20 GLU 49 HB2 0.11 0.17 0.15 -0.04 2.09 2.47 1u7mA20 GLU 49 HB3 0.08 0.03 0.01 -0.04 1.99 2.08 1u7mA20 GLU 49 HG2 0.26 -0.06 0.04 -0.04 2.34 2.54 1u7mA20 GLU 49 HG3 0.13 -0.02 0.01 -0.04 2.34 2.42 1u7mA20 THR 50 H 0.10 0.51 -0.17 -0.55 8.28 8.18 1u7mA20 THR 50 HA 0.07 0.02 0.49 -0.75 4.39 4.21 1u7mA20 THR 50 HB 0.16 0.07 0.22 -0.04 4.32 4.73 1u7mA20 THR 50 HG23 0.08 -0.03 -0.05 -0.04 1.22 1.18 1u7mA20 ILE 51 H 0.10 0.55 -0.18 -0.55 8.25 8.17 1u7mA20 ILE 51 HA 0.06 0.06 0.50 -0.75 4.18 4.05 1u7mA20 ILE 51 HB 0.09 0.09 0.17 -0.04 1.89 2.21 1u7mA20 ILE 51 HG12 0.08 0.11 0.04 -0.04 1.49 1.68 1u7mA20 ILE 51 HG13 0.07 -0.07 -0.01 -0.04 1.21 1.16 1u7mA20 ILE 51 HG23 0.07 -0.04 0.03 -0.04 0.93 0.95 1u7mA20 ILE 51 HD13 0.02 -0.01 0.01 -0.04 0.88 0.85 1u7mA20 ASN 52 H 0.09 0.27 -0.55 -0.55 8.53 7.80 1u7mA20 ASN 52 HA 0.07 -0.04 0.41 -0.75 4.76 4.44 1u7mA20 ASN 52 HB2 0.13 0.02 0.14 -0.04 2.88 3.12 1u7mA20 ASN 52 HB3 0.09 0.23 0.20 -0.04 2.79 3.26 1u7mA20 ASN 52 HD21 0.06 0.04 0.08 -0.04 7.03 7.17 1u7mA20 ASN 52 HD22 0.02 -0.05 0.06 -0.04 7.74 7.73 1u7mA20 GLY 53 H 0.05 0.57 -0.54 -0.55 8.43 7.96 1u7mA20 GLY 53 HA2 0.03 -0.02 0.09 -0.51 4.01 3.60 1u7mA20 GLY 53 HA3 0.03 0.13 0.45 -0.51 4.01 4.11