============================================================================= 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. PHE 8 1.000 4.997 -11.705 -0.328 -99.200 -91.000 TYR 9 0.840 1.377 -7.555 7.706 -99.200 -91.000 TRP 29 1.040 -8.951 -5.561 -2.152 -99.200 -91.000 TRP6 29 1.020 -6.641 -4.957 -2.329 -99.200 -91.000 PHE 59 1.000 -0.036 2.726 6.828 -99.200 -91.000 HIS 68 0.900 5.742 -1.388 9.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr6A17 MET 1 HA -0.01 -0.05 0.10 -0.75 4.52 3.81 1mr6A17 MET 1 HB2 -0.01 -0.14 -0.12 -0.04 2.15 1.84 1mr6A17 MET 1 HB3 -0.01 0.07 -0.02 -0.04 2.03 2.03 1mr6A17 MET 1 HG2 -0.01 -0.04 -0.28 -0.04 2.63 2.26 1mr6A17 MET 1 HG3 -0.01 -0.15 -0.32 -0.04 2.56 2.04 1mr6A17 MET 1 HE3 -0.01 -0.05 -0.10 -0.04 2.10 1.91 1mr6A17 GLN 2 H -0.01 0.22 -0.05 -0.55 8.47 8.08 1mr6A17 GLN 2 HA -0.01 -0.14 0.71 -0.75 4.36 4.16 1mr6A17 GLN 2 HB2 -0.01 -0.32 0.03 -0.04 2.15 1.81 1mr6A17 GLN 2 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 1mr6A17 GLN 2 HG2 -0.00 0.39 -0.50 -0.04 2.40 2.24 1mr6A17 GLN 2 HG3 -0.01 -0.12 -0.47 -0.04 2.39 1.75 1mr6A17 GLN 2 HE21 -0.00 0.05 -0.08 -0.04 6.97 6.89 1mr6A17 GLN 2 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 1mr6A17 CYS 3 H -0.02 0.39 0.10 -0.55 8.50 8.42 1mr6A17 CYS 3 HA -0.04 -0.13 0.76 -0.75 4.58 4.41 1mr6A17 CYS 3 HB2 -0.04 0.06 -0.13 -0.04 2.97 2.81 1mr6A17 CYS 3 HB3 -0.08 -0.00 0.08 -0.04 2.97 2.93 1mr6A17 LYS 4 H -0.04 -0.06 0.08 -0.55 8.42 7.85 1mr6A17 LYS 4 HA -0.01 -0.09 0.44 -0.75 4.32 3.90 1mr6A17 LYS 4 HB2 -0.05 0.27 0.09 -0.04 1.87 2.14 1mr6A17 LYS 4 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.67 1mr6A17 LYS 4 HG2 0.01 0.08 0.10 -0.04 1.46 1.60 1mr6A17 LYS 4 HG3 0.00 -0.34 0.17 -0.04 1.46 1.25 1mr6A17 LYS 4 HD2 0.01 -0.24 -0.10 -0.04 1.69 1.32 1mr6A17 LYS 4 HD3 0.01 0.18 -0.56 -0.04 1.68 1.26 1mr6A17 LYS 4 HE2 0.04 0.12 -0.03 -0.04 2.99 3.08 1mr6A17 LYS 4 HE3 0.03 -0.13 -0.10 -0.04 2.99 2.75 1mr6A17 THR 5 H -0.01 0.03 0.08 -0.55 8.28 7.83 1mr6A17 THR 5 HA -0.02 0.07 0.48 -0.75 4.39 4.16 1mr6A17 THR 5 HB -0.01 0.05 0.06 -0.04 4.32 4.38 1mr6A17 THR 5 HG23 -0.03 0.09 -0.15 -0.04 1.22 1.09 1mr6A17 CYS 6 H 0.01 0.07 -0.01 -0.55 8.50 8.02 1mr6A17 CYS 6 HA 0.03 0.15 0.56 -0.75 4.58 4.56 1mr6A17 CYS 6 HB2 0.08 0.07 0.09 -0.04 2.97 3.17 1mr6A17 CYS 6 HB3 0.10 -0.02 0.22 -0.04 2.97 3.22 1mr6A17 SER 7 H 0.06 0.02 0.20 -0.55 8.46 8.19 1mr6A17 SER 7 HA -0.01 0.20 0.84 -0.75 4.49 4.77 1mr6A17 SER 7 HB2 -0.04 0.02 -0.07 -0.04 3.95 3.82 1mr6A17 SER 7 HB3 -0.19 -0.04 0.03 -0.04 3.93 3.70 1mr6A17 PHE 8 H 0.15 -0.10 0.13 -0.55 8.34 7.97 1mr6A17 PHE 8 HA 0.04 0.21 0.79 -0.75 4.62 4.91 1mr6A17 PHE 8 HB2 0.02 0.04 0.21 -0.04 3.15 3.38 1mr6A17 PHE 8 HB3 0.05 -0.09 0.16 -0.04 3.06 3.14 1mr6A17 PHE 8 HD2 0.04 -0.06 0.08 -0.04 7.28 7.30 1mr6A17 PHE 8 HE2 0.02 0.01 0.02 -0.04 7.38 7.38 1mr6A17 PHE 8 HZ 0.02 0.01 0.01 -0.04 7.32 7.31 1mr6A17 TYR 9 H 0.45 0.13 0.14 -0.55 8.29 8.45 1mr6A17 TYR 9 HA 0.07 0.10 0.33 -0.75 4.56 4.31 1mr6A17 TYR 9 HB2 0.06 0.03 0.11 -0.04 3.06 3.21 1mr6A17 TYR 9 HB3 0.10 -0.06 0.10 -0.04 2.98 3.09 1mr6A17 TYR 9 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.11 1mr6A17 TYR 9 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 1mr6A17 THR 10 H 0.14 -0.03 -0.59 -0.55 8.28 7.24 1mr6A17 THR 10 HA -0.19 0.30 0.56 -0.75 4.39 4.30 1mr6A17 THR 10 HB -0.31 0.13 -0.14 -0.04 4.32 3.96 1mr6A17 THR 10 HG23 0.08 -0.04 -0.16 -0.04 1.22 1.06 1mr6A17 CYS 11 H 0.01 0.32 0.09 -0.55 8.50 8.37 1mr6A17 CYS 11 HA 0.04 0.15 1.00 -0.75 4.58 5.02 1mr6A17 CYS 11 HB2 0.02 -0.03 0.18 -0.04 2.97 3.10 1mr6A17 CYS 11 HB3 0.02 0.17 0.09 -0.04 2.97 3.21 1mr6A17 PRO 12 HA 0.00 0.12 0.46 -0.51 4.44 4.51 1mr6A17 PRO 12 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1mr6A17 PRO 12 HB3 -0.02 0.03 0.07 -0.04 2.02 2.05 1mr6A17 PRO 12 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1mr6A17 PRO 12 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 1mr6A17 PRO 12 HD2 0.03 0.05 0.26 -0.04 3.68 3.99 1mr6A17 PRO 12 HD3 0.02 0.23 0.13 -0.04 3.65 3.99 1mr6A17 ASN 13 H 0.02 0.04 -0.16 -0.55 8.53 7.88 1mr6A17 ASN 13 HA 0.01 0.23 0.85 -0.75 4.76 5.09 1mr6A17 ASN 13 HB2 0.02 -0.03 -0.02 -0.04 2.88 2.80 1mr6A17 ASN 13 HB3 0.01 0.01 0.11 -0.04 2.79 2.88 1mr6A17 ASN 13 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 1mr6A17 ASN 13 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 1mr6A17 SER 14 H 0.01 0.13 0.11 -0.55 8.46 8.16 1mr6A17 SER 14 HA 0.01 0.17 0.71 -0.75 4.49 4.62 1mr6A17 SER 14 HB2 0.00 -0.02 -0.12 -0.04 3.95 3.77 1mr6A17 SER 14 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 1mr6A17 GLU 15 H -0.00 0.12 -0.00 -0.55 8.60 8.17 1mr6A17 GLU 15 HA 0.00 0.19 0.88 -0.75 4.29 4.60 1mr6A17 GLU 15 HB2 0.00 -0.12 -0.08 -0.04 2.09 1.85 1mr6A17 GLU 15 HB3 -0.01 0.16 0.04 -0.04 1.99 2.13 1mr6A17 GLU 15 HG2 0.00 0.04 0.04 -0.04 2.34 2.39 1mr6A17 GLU 15 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.16 1mr6A17 THR 16 H -0.00 0.15 0.02 -0.55 8.28 7.90 1mr6A17 THR 16 HA -0.01 -0.18 0.60 -0.75 4.39 4.04 1mr6A17 THR 16 HB -0.00 0.03 0.01 -0.04 4.32 4.32 1mr6A17 THR 16 HG23 -0.01 0.04 0.25 -0.04 1.22 1.47 1mr6A17 CYS 17 H -0.01 0.38 0.14 -0.55 8.50 8.46 1mr6A17 CYS 17 HA -0.01 0.17 0.81 -0.75 4.58 4.80 1mr6A17 CYS 17 HB2 -0.01 0.07 -0.21 -0.04 2.97 2.77 1mr6A17 CYS 17 HB3 -0.01 -0.05 0.02 -0.04 2.97 2.88 1mr6A17 PRO 18 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1mr6A17 PRO 18 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 1mr6A17 PRO 18 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1mr6A17 PRO 18 HG2 -0.01 -0.11 0.06 -0.04 2.03 1.93 1mr6A17 PRO 18 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 1mr6A17 PRO 18 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 1mr6A17 PRO 18 HD3 -0.01 0.23 0.23 -0.04 3.65 4.06 1mr6A17 ASP 19 H -0.01 0.13 0.09 -0.55 8.40 8.06 1mr6A17 ASP 19 HA -0.01 0.24 0.53 -0.75 4.63 4.64 1mr6A17 ASP 19 HB2 -0.00 -0.05 0.17 -0.04 2.71 2.78 1mr6A17 ASP 19 HB3 -0.00 0.03 0.24 -0.04 2.70 2.92 1mr6A17 GLY 20 H -0.01 0.15 -0.79 -0.55 8.43 7.24 1mr6A17 GLY 20 HA2 -0.01 0.17 0.72 -0.51 4.01 4.38 1mr6A17 GLY 20 HA3 -0.01 -0.06 0.19 -0.51 4.01 3.62 1mr6A17 LYS 21 H -0.01 -0.08 -0.01 -0.55 8.42 7.76 1mr6A17 LYS 21 HA -0.01 0.11 0.42 -0.75 4.32 4.08 1mr6A17 LYS 21 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.88 1mr6A17 LYS 21 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1mr6A17 LYS 21 HG2 -0.02 0.07 -0.54 -0.04 1.46 0.93 1mr6A17 LYS 21 HG3 -0.02 -0.14 -0.14 -0.04 1.46 1.12 1mr6A17 LYS 21 HD2 -0.02 -0.10 -0.12 -0.04 1.69 1.41 1mr6A17 LYS 21 HD3 -0.01 0.01 -0.17 -0.04 1.68 1.47 1mr6A17 LYS 21 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1mr6A17 LYS 21 HE3 -0.02 0.43 -0.02 -0.04 2.99 3.34 1mr6A17 ASN 22 H -0.02 0.02 0.09 -0.55 8.53 8.08 1mr6A17 ASN 22 HA -0.01 0.12 0.45 -0.75 4.76 4.56 1mr6A17 ASN 22 HB2 -0.01 -0.08 -0.21 -0.04 2.88 2.54 1mr6A17 ASN 22 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.86 1mr6A17 ASN 22 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1mr6A17 ASN 22 HD22 -0.01 -0.08 0.10 -0.04 7.74 7.71 1mr6A17 ILE 23 H -0.02 -0.09 0.33 -0.55 8.25 7.92 1mr6A17 ILE 23 HA -0.03 0.10 0.70 -0.75 4.18 4.19 1mr6A17 ILE 23 HB -0.02 0.07 -0.29 -0.04 1.89 1.61 1mr6A17 ILE 23 HG12 -0.03 0.20 0.32 -0.04 1.49 1.94 1mr6A17 ILE 23 HG13 -0.02 0.21 0.19 -0.04 1.21 1.55 1mr6A17 ILE 23 HG23 -0.05 -0.14 -0.30 -0.04 0.93 0.41 1mr6A17 ILE 23 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.78 1mr6A17 CYS 24 H -0.07 0.41 0.38 -0.55 8.50 8.67 1mr6A17 CYS 24 HA -0.09 0.25 0.93 -0.75 4.58 4.91 1mr6A17 CYS 24 HB2 -0.25 -0.01 -0.01 -0.04 2.97 2.66 1mr6A17 CYS 24 HB3 -0.16 0.04 0.14 -0.04 2.97 2.95 1mr6A17 VAL 25 H -0.12 0.43 0.37 -0.55 8.24 8.37 1mr6A17 VAL 25 HA -0.14 0.11 0.68 -0.75 4.13 4.03 1mr6A17 VAL 25 HB -0.04 -0.04 -0.05 -0.04 2.12 1.95 1mr6A17 VAL 25 HG13 -0.05 0.07 -0.40 -0.04 0.97 0.56 1mr6A17 VAL 25 HG23 -0.04 -0.05 -0.24 -0.04 0.95 0.58 1mr6A17 LYS 26 H -0.02 -0.00 0.21 -0.55 8.42 8.05 1mr6A17 LYS 26 HA 0.03 0.27 1.00 -0.75 4.32 4.87 1mr6A17 LYS 26 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 1mr6A17 LYS 26 HB3 0.18 -0.00 -0.03 -0.04 1.79 1.89 1mr6A17 LYS 26 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1mr6A17 LYS 26 HG3 -0.05 0.14 0.15 -0.04 1.46 1.66 1mr6A17 LYS 26 HD2 -0.33 -0.05 -0.15 -0.04 1.69 1.12 1mr6A17 LYS 26 HD3 -0.06 -0.02 -0.10 -0.04 1.68 1.46 1mr6A17 LYS 26 HE2 0.04 0.05 -0.12 -0.04 2.99 2.92 1mr6A17 LYS 26 HE3 -0.07 -0.02 -0.18 -0.04 2.99 2.68 1mr6A17 ARG 27 H 0.18 0.54 0.28 -0.55 8.46 8.91 1mr6A17 ARG 27 HA 0.17 0.17 0.88 -0.75 4.34 4.80 1mr6A17 ARG 27 HB2 0.25 -0.01 0.04 -0.04 1.90 2.14 1mr6A17 ARG 27 HB3 -0.04 -0.04 -0.09 -0.04 1.80 1.59 1mr6A17 ARG 27 HG2 -0.15 -0.02 -0.15 -0.04 1.67 1.30 1mr6A17 ARG 27 HG3 -0.00 0.07 -0.24 -0.04 1.67 1.46 1mr6A17 ARG 27 HD2 0.03 -0.07 -0.55 -0.04 3.22 2.58 1mr6A17 ARG 27 HD3 0.04 0.01 -0.28 -0.04 3.22 2.95 1mr6A17 SER 28 H 0.30 0.13 0.17 -0.55 8.46 8.52 1mr6A17 SER 28 HA 0.20 0.32 0.97 -0.75 4.49 5.23 1mr6A17 SER 28 HB2 0.09 0.05 0.02 -0.04 3.95 4.07 1mr6A17 SER 28 HB3 0.17 0.03 -0.10 -0.04 3.93 3.99 1mr6A17 TRP 29 H -0.03 0.74 0.18 -0.55 7.97 8.30 1mr6A17 TRP 29 HA 0.01 0.37 0.94 -0.75 4.62 5.19 1mr6A17 TRP 29 HB2 0.01 -0.17 0.01 -0.04 3.23 3.04 1mr6A17 TRP 29 HB3 0.01 -0.10 -0.26 -0.04 3.23 2.84 1mr6A17 TRP 29 HD1 0.00 -0.16 -0.03 -0.04 7.22 6.99 1mr6A17 TRP 29 HE1 -0.00 0.05 -0.12 -0.04 10.20 10.08 1mr6A17 TRP 29 HE3 0.02 -0.37 -0.40 -0.04 7.59 6.79 1mr6A17 TRP 29 HZ2 -0.01 -0.02 -0.14 -0.04 7.44 7.23 1mr6A17 TRP 29 HZ3 0.01 0.07 -0.18 -0.04 7.13 6.99 1mr6A17 TRP 29 HH2 -0.01 0.09 -0.41 -0.04 7.19 6.83 1mr6A17 THR 30 H 0.18 0.15 0.14 -0.55 8.28 8.19 1mr6A17 THR 30 HA -0.16 0.25 0.86 -0.75 4.39 4.60 1mr6A17 THR 30 HB 0.01 0.01 -0.04 -0.04 4.32 4.26 1mr6A17 THR 30 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.08 1mr6A17 ALA 31 H 0.31 -0.09 -0.05 -0.55 8.40 8.03 1mr6A17 ALA 31 HA 0.12 0.00 0.41 -0.75 4.34 4.11 1mr6A17 ALA 31 HB3 0.37 -0.01 0.04 -0.04 1.41 1.77 1mr6A17 VAL 32 H 0.07 0.04 0.20 -0.55 8.24 8.00 1mr6A17 VAL 32 HA 0.00 0.17 0.61 -0.75 4.13 4.16 1mr6A17 VAL 32 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 1mr6A17 VAL 32 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.67 1mr6A17 VAL 32 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1mr6A17 ARG 33 H 0.02 0.07 -0.01 -0.55 8.46 7.99 1mr6A17 ARG 33 HA 0.07 0.22 0.87 -0.75 4.34 4.76 1mr6A17 ARG 33 HB2 0.06 0.02 0.09 -0.04 1.90 2.03 1mr6A17 ARG 33 HB3 0.06 -0.05 0.12 -0.04 1.80 1.89 1mr6A17 ARG 33 HG2 0.12 -0.02 -0.02 -0.04 1.67 1.72 1mr6A17 ARG 33 HG3 0.18 0.13 -0.14 -0.04 1.67 1.80 1mr6A17 ARG 33 HD2 0.51 -0.01 -0.11 -0.04 3.22 3.57 1mr6A17 ARG 33 HD3 0.19 0.04 -0.09 -0.04 3.22 3.32 1mr6A17 GLY 34 H 0.02 0.09 0.08 -0.55 8.43 8.07 1mr6A17 GLY 34 HA2 0.02 0.21 0.70 -0.51 4.01 4.43 1mr6A17 GLY 34 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 1mr6A17 ASP 35 H 0.00 0.12 0.01 -0.55 8.40 7.99 1mr6A17 ASP 35 HA -0.00 0.21 0.75 -0.75 4.63 4.84 1mr6A17 ASP 35 HB2 -0.00 0.02 0.16 -0.04 2.71 2.85 1mr6A17 ASP 35 HB3 0.00 0.07 -0.05 -0.04 2.70 2.68 1mr6A17 GLY 36 H -0.01 0.13 -0.22 -0.55 8.43 7.79 1mr6A17 GLY 36 HA2 -0.02 0.17 0.54 -0.51 4.01 4.19 1mr6A17 GLY 36 HA3 -0.03 0.00 0.28 -0.51 4.01 3.76 1mr6A17 PRO 37 HA -0.03 0.08 0.53 -0.51 4.44 4.51 1mr6A17 PRO 37 HB2 -0.02 0.04 0.10 -0.04 2.28 2.36 1mr6A17 PRO 37 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 1mr6A17 PRO 37 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 1mr6A17 PRO 37 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 1mr6A17 PRO 37 HD2 -0.02 0.14 0.12 -0.04 3.68 3.88 1mr6A17 PRO 37 HD3 -0.02 0.11 0.00 -0.04 3.65 3.70 1mr6A17 LYS 38 H -0.08 0.38 0.25 -0.55 8.42 8.41 1mr6A17 LYS 38 HA -0.08 0.03 0.34 -0.75 4.32 3.86 1mr6A17 LYS 38 HB2 -0.08 -0.03 -0.70 -0.04 1.87 1.03 1mr6A17 LYS 38 HB3 -0.12 0.03 -0.17 -0.04 1.79 1.49 1mr6A17 LYS 38 HG2 -0.08 -0.07 0.08 -0.04 1.46 1.35 1mr6A17 LYS 38 HG3 -0.06 0.03 0.21 -0.04 1.46 1.60 1mr6A17 LYS 38 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.62 1mr6A17 LYS 38 HD3 -0.05 0.02 -0.07 -0.04 1.68 1.54 1mr6A17 LYS 38 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.86 1mr6A17 LYS 38 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1mr6A17 ARG 39 H -0.13 0.10 0.08 -0.55 8.46 7.96 1mr6A17 ARG 39 HA -0.26 0.25 0.79 -0.75 4.34 4.36 1mr6A17 ARG 39 HB2 -0.10 -0.08 0.09 -0.04 1.90 1.76 1mr6A17 ARG 39 HB3 -0.13 -0.04 0.14 -0.04 1.80 1.73 1mr6A17 ARG 39 HG2 -0.12 -0.03 -0.26 -0.04 1.67 1.22 1mr6A17 ARG 39 HG3 -0.09 -0.06 -0.53 -0.04 1.67 0.95 1mr6A17 ARG 39 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 1mr6A17 ARG 39 HD3 0.02 0.04 -0.19 -0.04 3.22 3.05 1mr6A17 GLU 40 H -0.73 0.29 0.28 -0.55 8.60 7.89 1mr6A17 GLU 40 HA -0.49 -0.02 0.46 -0.75 4.29 3.48 1mr6A17 GLU 40 HB2 -1.93 -0.08 -0.02 -0.04 2.09 0.03 1mr6A17 GLU 40 HB3 -0.43 -0.04 0.07 -0.04 1.99 1.55 1mr6A17 GLU 40 HG2 -0.79 0.05 0.06 -0.04 2.34 1.62 1mr6A17 GLU 40 HG3 -0.18 -0.09 0.01 -0.04 2.34 2.03 1mr6A17 ILE 41 H -0.35 0.11 0.23 -0.55 8.25 7.70 1mr6A17 ILE 41 HA -0.03 0.33 1.08 -0.75 4.18 4.80 1mr6A17 ILE 41 HB 0.12 -0.00 0.22 -0.04 1.89 2.18 1mr6A17 ILE 41 HG12 0.02 -0.04 -0.05 -0.04 1.49 1.39 1mr6A17 ILE 41 HG13 -0.00 -0.00 -0.22 -0.04 1.21 0.95 1mr6A17 ILE 41 HG23 -0.06 -0.01 -0.26 -0.04 0.93 0.55 1mr6A17 ILE 41 HD13 0.12 0.04 -0.25 -0.04 0.88 0.74 1mr6A17 ARG 42 H 0.26 0.35 0.37 -0.55 8.46 8.89 1mr6A17 ARG 42 HA 0.11 0.11 0.50 -0.75 4.34 4.31 1mr6A17 ARG 42 HB2 0.30 0.13 0.01 -0.04 1.90 2.30 1mr6A17 ARG 42 HB3 0.27 -0.11 -0.13 -0.04 1.80 1.79 1mr6A17 ARG 42 HG2 0.06 0.09 -0.05 -0.04 1.67 1.72 1mr6A17 ARG 42 HG3 0.07 0.01 0.24 -0.04 1.67 1.95 1mr6A17 ARG 42 HD2 0.09 -0.02 0.00 -0.04 3.22 3.25 1mr6A17 ARG 42 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.07 1mr6A17 ARG 43 H 0.05 0.31 0.25 -0.55 8.46 8.51 1mr6A17 ARG 43 HA 0.01 0.23 0.96 -0.75 4.34 4.79 1mr6A17 ARG 43 HB2 0.00 0.00 -0.14 -0.04 1.90 1.72 1mr6A17 ARG 43 HB3 -0.03 0.11 0.16 -0.04 1.80 2.00 1mr6A17 ARG 43 HG2 -0.02 -0.06 -0.20 -0.04 1.67 1.34 1mr6A17 ARG 43 HG3 0.02 0.19 -0.12 -0.04 1.67 1.71 1mr6A17 ARG 43 HD2 0.06 0.03 -0.51 -0.04 3.22 2.76 1mr6A17 ARG 43 HD3 0.04 0.11 -0.43 -0.04 3.22 2.89 1mr6A17 GLU 44 H -0.04 0.47 0.41 -0.55 8.60 8.90 1mr6A17 GLU 44 HA -0.02 0.03 0.49 -0.75 4.29 4.04 1mr6A17 GLU 44 HB2 -0.01 -0.00 -0.53 -0.04 2.09 1.50 1mr6A17 GLU 44 HB3 -0.02 0.05 -0.06 -0.04 1.99 1.92 1mr6A17 GLU 44 HG2 -0.01 -0.13 0.22 -0.04 2.34 2.38 1mr6A17 GLU 44 HG3 -0.01 0.15 0.33 -0.04 2.34 2.77 1mr6A17 CYS 45 H -0.02 0.08 0.23 -0.55 8.50 8.24 1mr6A17 CYS 45 HA -0.04 0.34 0.93 -0.75 4.58 5.06 1mr6A17 CYS 45 HB2 -0.02 -0.06 0.20 -0.04 2.97 3.04 1mr6A17 CYS 45 HB3 -0.02 -0.12 0.17 -0.04 2.97 2.95 1mr6A17 ALA 46 H -0.03 0.53 0.25 -0.55 8.40 8.60 1mr6A17 ALA 46 HA -0.02 0.11 0.54 -0.75 4.34 4.21 1mr6A17 ALA 46 HB3 -0.03 0.03 -0.15 -0.04 1.41 1.22 1mr6A17 ALA 47 H -0.02 0.19 0.12 -0.55 8.40 8.15 1mr6A17 ALA 47 HA -0.01 0.12 0.55 -0.75 4.34 4.24 1mr6A17 ALA 47 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1mr6A17 THR 48 H -0.02 0.09 -0.11 -0.55 8.28 7.70 1mr6A17 THR 48 HA -0.01 0.09 0.30 -0.75 4.39 4.01 1mr6A17 THR 48 HB 0.00 0.04 -0.07 -0.04 4.32 4.26 1mr6A17 THR 48 HG23 0.00 0.04 0.12 -0.04 1.22 1.34 1mr6A17 CYS 49 H 0.01 0.15 0.06 -0.55 8.50 8.17 1mr6A17 CYS 49 HA 0.00 0.11 0.60 -0.75 4.58 4.55 1mr6A17 CYS 49 HB2 0.03 -0.02 0.17 -0.04 2.97 3.11 1mr6A17 CYS 49 HB3 0.04 0.09 0.03 -0.04 2.97 3.09 1mr6A17 PRO 50 HA -0.01 0.05 0.29 -0.51 4.44 4.26 1mr6A17 PRO 50 HB2 -0.03 0.14 -0.02 -0.04 2.28 2.34 1mr6A17 PRO 50 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 1mr6A17 PRO 50 HG2 -0.02 0.01 -0.11 -0.04 2.03 1.87 1mr6A17 PRO 50 HG3 -0.03 0.03 -0.02 -0.04 2.03 1.97 1mr6A17 PRO 50 HD2 -0.00 -0.01 0.19 -0.04 3.68 3.82 1mr6A17 PRO 50 HD3 -0.01 0.43 0.28 -0.04 3.65 4.31 1mr6A17 PRO 51 HA -0.00 0.05 0.49 -0.51 4.44 4.47 1mr6A17 PRO 51 HB2 -0.01 0.12 0.00 -0.04 2.28 2.35 1mr6A17 PRO 51 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1mr6A17 PRO 51 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1mr6A17 PRO 51 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 1mr6A17 PRO 51 HD2 -0.02 0.08 0.18 -0.04 3.68 3.87 1mr6A17 PRO 51 HD3 -0.01 0.12 0.17 -0.04 3.65 3.88 1mr6A17 SER 52 H -0.00 0.10 0.15 -0.55 8.46 8.16 1mr6A17 SER 52 HA -0.04 0.14 0.60 -0.75 4.49 4.44 1mr6A17 SER 52 HB2 0.01 0.06 0.08 -0.04 3.95 4.05 1mr6A17 SER 52 HB3 -0.00 -0.40 0.17 -0.04 3.93 3.65 1mr6A17 LYS 53 H -0.04 -0.11 0.00 -0.55 8.42 7.72 1mr6A17 LYS 53 HA -0.02 0.21 0.61 -0.75 4.32 4.37 1mr6A17 LYS 53 HB2 -0.07 -0.11 0.06 -0.04 1.87 1.72 1mr6A17 LYS 53 HB3 -0.04 0.04 0.07 -0.04 1.79 1.82 1mr6A17 LYS 53 HG2 -0.03 0.01 0.03 -0.04 1.46 1.43 1mr6A17 LYS 53 HG3 -0.04 0.22 -0.53 -0.04 1.46 1.07 1mr6A17 LYS 53 HD2 -0.06 -0.01 -0.09 -0.04 1.69 1.49 1mr6A17 LYS 53 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1mr6A17 LYS 53 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1mr6A17 LYS 53 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1mr6A17 LEU 54 H -0.06 0.15 0.12 -0.55 8.37 8.03 1mr6A17 LEU 54 HA -0.00 0.09 0.38 -0.75 4.35 4.07 1mr6A17 LEU 54 HB2 0.04 0.03 0.02 -0.04 1.64 1.69 1mr6A17 LEU 54 HB3 -0.04 0.08 0.13 -0.04 1.64 1.78 1mr6A17 LEU 54 HG -0.11 -0.26 0.14 -0.04 1.64 1.38 1mr6A17 LEU 54 HD13 -0.25 0.03 -0.07 -0.04 0.93 0.60 1mr6A17 LEU 54 HD23 -0.25 0.05 0.04 -0.04 0.89 0.68 1mr6A17 GLY 55 H 0.02 -0.13 -0.09 -0.55 8.43 7.69 1mr6A17 GLY 55 HA2 0.05 0.19 0.31 -0.51 4.01 4.04 1mr6A17 GLY 55 HA3 0.09 0.02 0.43 -0.51 4.01 4.04 1mr6A17 LEU 56 H 0.02 -0.16 0.02 -0.55 8.37 7.71 1mr6A17 LEU 56 HA 0.23 0.19 0.37 -0.75 4.35 4.38 1mr6A17 LEU 56 HB2 -0.09 -0.18 0.08 -0.04 1.64 1.41 1mr6A17 LEU 56 HB3 -0.01 0.05 -0.09 -0.04 1.64 1.55 1mr6A17 LEU 56 HG 0.12 -0.05 -0.04 -0.04 1.64 1.63 1mr6A17 LEU 56 HD13 -0.17 0.00 -0.25 -0.04 0.93 0.48 1mr6A17 LEU 56 HD23 -0.20 0.03 -0.11 -0.04 0.89 0.57 1mr6A17 THR 57 H 0.19 0.16 0.24 -0.55 8.28 8.32 1mr6A17 THR 57 HA 0.07 0.13 0.93 -0.75 4.39 4.76 1mr6A17 THR 57 HB 0.12 0.04 0.25 -0.04 4.32 4.68 1mr6A17 THR 57 HG23 0.07 0.02 -0.11 -0.04 1.22 1.15 1mr6A17 VAL 58 H 0.07 0.13 0.12 -0.55 8.24 8.01 1mr6A17 VAL 58 HA 0.09 0.29 0.69 -0.75 4.13 4.45 1mr6A17 VAL 58 HB 0.07 -0.07 -0.07 -0.04 2.12 2.02 1mr6A17 VAL 58 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.94 1mr6A17 VAL 58 HG23 0.04 0.10 -0.00 -0.04 0.95 1.04 1mr6A17 PHE 59 H 0.13 0.18 0.20 -0.55 8.34 8.31 1mr6A17 PHE 59 HA 0.01 0.11 0.77 -0.75 4.62 4.76 1mr6A17 PHE 59 HB2 0.02 0.07 -0.13 -0.04 3.15 3.06 1mr6A17 PHE 59 HB3 0.02 -0.04 0.07 -0.04 3.06 3.07 1mr6A17 PHE 59 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 1mr6A17 PHE 59 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1mr6A17 PHE 59 HZ -0.06 -0.05 -0.09 -0.04 7.32 7.09 1mr6A17 CYS 60 H 0.20 0.11 0.05 -0.55 8.50 8.31 1mr6A17 CYS 60 HA -0.25 0.33 0.77 -0.75 4.58 4.68 1mr6A17 CYS 60 HB2 -0.04 -0.11 0.18 -0.04 2.97 2.96 1mr6A17 CYS 60 HB3 -0.04 0.08 -0.01 -0.04 2.97 2.95 1mr6A17 CYS 61 H -0.09 0.34 0.29 -0.55 8.50 8.50 1mr6A17 CYS 61 HA 0.02 0.06 0.41 -0.75 4.58 4.33 1mr6A17 CYS 61 HB2 -0.11 0.33 -0.16 -0.04 2.97 2.98 1mr6A17 CYS 61 HB3 -0.12 -0.15 -0.09 -0.04 2.97 2.57 1mr6A17 THR 62 H 0.01 0.19 0.07 -0.55 8.28 8.01 1mr6A17 THR 62 HA -0.01 0.23 1.04 -0.75 4.39 4.88 1mr6A17 THR 62 HB 0.00 0.08 0.18 -0.04 4.32 4.53 1mr6A17 THR 62 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 1mr6A17 THR 63 H -0.02 0.25 -0.06 -0.55 8.28 7.90 1mr6A17 THR 63 HA 0.00 0.09 0.57 -0.75 4.39 4.30 1mr6A17 THR 63 HB 0.02 0.12 -0.15 -0.04 4.32 4.26 1mr6A17 THR 63 HG23 0.02 0.05 0.11 -0.04 1.22 1.35 1mr6A17 ASP 64 H 0.00 0.12 0.09 -0.55 8.40 8.07 1mr6A17 ASP 64 HA -0.01 0.05 0.43 -0.75 4.63 4.35 1mr6A17 ASP 64 HB2 0.00 0.01 -0.10 -0.04 2.71 2.58 1mr6A17 ASP 64 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 1mr6A17 ASN 65 H -0.01 0.07 -0.40 -0.55 8.53 7.64 1mr6A17 ASN 65 HA -0.01 -0.29 0.23 -0.75 4.76 3.93 1mr6A17 ASN 65 HB2 0.02 0.07 0.09 -0.04 2.88 3.01 1mr6A17 ASN 65 HB3 0.00 -0.16 -0.09 -0.04 2.79 2.50 1mr6A17 ASN 65 HD21 0.01 -0.04 -0.17 -0.04 7.03 6.79 1mr6A17 ASN 65 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.70 1mr6A17 CYS 66 H -0.02 0.29 -0.24 -0.55 8.50 7.98 1mr6A17 CYS 66 HA 0.05 0.14 0.41 -0.75 4.58 4.43 1mr6A17 CYS 66 HB2 0.01 -0.03 -0.08 -0.04 2.97 2.84 1mr6A17 CYS 66 HB3 -0.03 -0.08 0.08 -0.04 2.97 2.90 1mr6A17 ASN 67 H -0.12 0.03 -0.05 -0.55 8.53 7.85 1mr6A17 ASN 67 HA -0.13 0.08 0.32 -0.75 4.76 4.29 1mr6A17 ASN 67 HB2 -0.36 0.07 -0.04 -0.04 2.88 2.51 1mr6A17 ASN 67 HB3 -0.69 0.06 -0.07 -0.04 2.79 2.05 1mr6A17 ASN 67 HD21 -0.26 0.12 -0.04 -0.04 7.03 6.81 1mr6A17 ASN 67 HD22 -0.14 0.30 0.06 -0.04 7.74 7.92 1mr6A17 HIS 68 H -0.10 0.34 0.25 -0.55 8.41 8.36 1mr6A17 HIS 68 HA -0.02 0.09 0.17 -0.75 4.63 4.12 1mr6A17 HIS 68 HB2 -0.02 -0.02 0.10 -0.04 3.26 3.28 1mr6A17 HIS 68 HB3 0.00 0.10 0.08 -0.04 3.20 3.34 1mr6A17 HIS 68 HD2 0.06 0.17 0.14 -0.04 6.97 7.29 1mr6A17 HIS 68 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70