============================================================================= 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 6.132 -11.729 -1.587 -99.200 -91.000 TYR 9 0.840 1.179 -11.039 1.983 -99.200 -91.000 TRP 29 1.040 -9.509 -5.266 -3.167 -99.200 -91.000 TRP6 29 1.020 -7.422 -4.106 -3.076 -99.200 -91.000 PHE 59 1.000 -0.601 2.227 6.070 -99.200 -91.000 HIS 68 0.900 9.315 -1.457 7.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr6A9 MET 1 HA 0.01 -0.06 0.04 -0.75 4.52 3.76 1mr6A9 MET 1 HB2 0.01 -0.14 -0.38 -0.04 2.15 1.61 1mr6A9 MET 1 HB3 0.02 -0.11 -0.21 -0.04 2.03 1.68 1mr6A9 MET 1 HG2 0.01 -0.06 -0.02 -0.04 2.63 2.52 1mr6A9 MET 1 HG3 0.01 0.02 0.07 -0.04 2.56 2.61 1mr6A9 MET 1 HE3 0.01 -0.03 -0.03 -0.04 2.10 2.00 1mr6A9 GLN 2 H 0.02 0.16 -0.09 -0.55 8.47 8.01 1mr6A9 GLN 2 HA 0.02 0.01 1.12 -0.75 4.36 4.76 1mr6A9 GLN 2 HB2 0.02 -0.15 0.24 -0.04 2.15 2.22 1mr6A9 GLN 2 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 1mr6A9 GLN 2 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 1mr6A9 GLN 2 HG3 0.01 0.18 -0.50 -0.04 2.39 2.04 1mr6A9 GLN 2 HE21 0.01 0.06 -0.14 -0.04 6.97 6.87 1mr6A9 GLN 2 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1mr6A9 CYS 3 H 0.03 0.20 0.21 -0.55 8.50 8.39 1mr6A9 CYS 3 HA 0.06 0.03 0.79 -0.75 4.58 4.71 1mr6A9 CYS 3 HB2 0.04 0.04 -0.07 -0.04 2.97 2.94 1mr6A9 CYS 3 HB3 0.07 -0.01 0.08 -0.04 2.97 3.07 1mr6A9 LYS 4 H 0.09 0.01 0.12 -0.55 8.42 8.08 1mr6A9 LYS 4 HA 0.05 -0.11 0.44 -0.75 4.32 3.94 1mr6A9 LYS 4 HB2 0.11 0.12 0.08 -0.04 1.87 2.13 1mr6A9 LYS 4 HB3 0.08 0.02 0.02 -0.04 1.79 1.86 1mr6A9 LYS 4 HG2 0.04 -0.31 -0.01 -0.04 1.46 1.15 1mr6A9 LYS 4 HG3 0.10 0.07 -0.16 -0.04 1.46 1.42 1mr6A9 LYS 4 HD2 0.01 0.24 -0.24 -0.04 1.69 1.66 1mr6A9 LYS 4 HD3 0.08 0.10 0.01 -0.04 1.68 1.84 1mr6A9 LYS 4 HE2 0.03 -0.08 0.01 -0.04 2.99 2.92 1mr6A9 LYS 4 HE3 0.03 -0.08 0.02 -0.04 2.99 2.91 1mr6A9 THR 5 H 0.04 -0.05 0.15 -0.55 8.28 7.88 1mr6A9 THR 5 HA 0.07 0.12 0.44 -0.75 4.39 4.26 1mr6A9 THR 5 HB 0.05 0.04 0.07 -0.04 4.32 4.45 1mr6A9 THR 5 HG23 0.06 0.05 -0.34 -0.04 1.22 0.94 1mr6A9 CYS 6 H 0.05 -0.01 0.07 -0.55 8.50 8.06 1mr6A9 CYS 6 HA 0.02 0.13 0.47 -0.75 4.58 4.45 1mr6A9 CYS 6 HB2 -0.02 -0.15 0.24 -0.04 2.97 2.99 1mr6A9 CYS 6 HB3 -0.00 -0.01 0.12 -0.04 2.97 3.04 1mr6A9 SER 7 H 0.05 -0.09 0.19 -0.55 8.46 8.06 1mr6A9 SER 7 HA 0.12 0.28 0.91 -0.75 4.49 5.04 1mr6A9 SER 7 HB2 0.20 -0.04 -0.01 -0.04 3.95 4.05 1mr6A9 SER 7 HB3 0.13 0.06 0.08 -0.04 3.93 4.16 1mr6A9 PHE 8 H 0.20 -0.18 0.14 -0.55 8.34 7.96 1mr6A9 PHE 8 HA -0.35 0.13 0.42 -0.75 4.62 4.07 1mr6A9 PHE 8 HB2 -0.12 -0.06 0.05 -0.04 3.15 2.97 1mr6A9 PHE 8 HB3 -0.27 -0.02 -0.09 -0.04 3.06 2.64 1mr6A9 PHE 8 HD2 -0.15 -0.02 -0.09 -0.04 7.28 6.98 1mr6A9 PHE 8 HE2 -0.08 0.03 -0.02 -0.04 7.38 7.27 1mr6A9 PHE 8 HZ -0.07 0.02 -0.00 -0.04 7.32 7.23 1mr6A9 TYR 9 H -1.28 0.14 0.05 -0.55 8.29 6.65 1mr6A9 TYR 9 HA -0.01 0.27 0.63 -0.75 4.56 4.69 1mr6A9 TYR 9 HB2 -0.07 0.00 0.20 -0.04 3.06 3.14 1mr6A9 TYR 9 HB3 -0.08 0.07 0.09 -0.04 2.98 3.01 1mr6A9 TYR 9 HD2 -0.11 0.09 -0.06 -0.04 7.15 7.04 1mr6A9 TYR 9 HE2 -0.19 0.03 0.01 -0.04 6.85 6.65 1mr6A9 THR 10 H 0.05 0.07 -0.84 -0.55 8.28 7.01 1mr6A9 THR 10 HA 0.08 0.03 0.25 -0.75 4.39 3.99 1mr6A9 THR 10 HB 0.05 0.20 0.15 -0.04 4.32 4.67 1mr6A9 THR 10 HG23 -0.04 -0.01 -0.28 -0.04 1.22 0.84 1mr6A9 CYS 11 H 0.09 0.18 -0.04 -0.55 8.50 8.18 1mr6A9 CYS 11 HA 0.02 0.17 0.73 -0.75 4.58 4.74 1mr6A9 CYS 11 HB2 0.05 0.08 0.11 -0.04 2.97 3.17 1mr6A9 CYS 11 HB3 -0.01 -0.04 -0.03 -0.04 2.97 2.86 1mr6A9 PRO 12 HA -0.08 0.11 0.42 -0.51 4.44 4.37 1mr6A9 PRO 12 HB2 -0.04 0.04 0.00 -0.04 2.28 2.24 1mr6A9 PRO 12 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1mr6A9 PRO 12 HG2 -0.03 -0.00 0.06 -0.04 2.03 2.02 1mr6A9 PRO 12 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1mr6A9 PRO 12 HD2 -0.03 -0.02 0.28 -0.04 3.68 3.87 1mr6A9 PRO 12 HD3 0.02 0.55 0.36 -0.04 3.65 4.54 1mr6A9 ASN 13 H -0.04 -0.04 -0.25 -0.55 8.53 7.65 1mr6A9 ASN 13 HA -0.05 0.09 0.31 -0.75 4.76 4.36 1mr6A9 ASN 13 HB2 -0.04 -0.03 0.04 -0.04 2.88 2.81 1mr6A9 ASN 13 HB3 -0.04 0.05 0.16 -0.04 2.79 2.91 1mr6A9 ASN 13 HD21 -0.04 0.06 0.00 -0.04 7.03 7.01 1mr6A9 ASN 13 HD22 -0.05 0.01 0.01 -0.04 7.74 7.67 1mr6A9 SER 14 H -0.03 0.16 0.06 -0.55 8.46 8.10 1mr6A9 SER 14 HA -0.02 0.05 0.36 -0.75 4.49 4.12 1mr6A9 SER 14 HB2 -0.02 -0.07 -0.13 -0.04 3.95 3.69 1mr6A9 SER 14 HB3 -0.04 0.09 0.06 -0.04 3.93 4.00 1mr6A9 GLU 15 H 0.01 0.15 -0.12 -0.55 8.60 8.10 1mr6A9 GLU 15 HA 0.00 0.23 0.89 -0.75 4.29 4.66 1mr6A9 GLU 15 HB2 0.01 -0.15 -0.08 -0.04 2.09 1.83 1mr6A9 GLU 15 HB3 0.02 0.17 0.16 -0.04 1.99 2.30 1mr6A9 GLU 15 HG2 0.01 0.09 -0.09 -0.04 2.34 2.31 1mr6A9 GLU 15 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.21 1mr6A9 THR 16 H 0.00 0.18 -0.10 -0.55 8.28 7.81 1mr6A9 THR 16 HA 0.02 -0.22 0.58 -0.75 4.39 4.02 1mr6A9 THR 16 HB 0.00 -0.03 0.13 -0.04 4.32 4.39 1mr6A9 THR 16 HG23 0.01 0.07 -0.14 -0.04 1.22 1.12 1mr6A9 CYS 17 H 0.02 -0.29 0.44 -0.55 8.50 8.12 1mr6A9 CYS 17 HA 0.02 -0.07 0.35 -0.75 4.58 4.12 1mr6A9 CYS 17 HB2 0.02 0.41 0.00 -0.04 2.97 3.35 1mr6A9 CYS 17 HB3 0.02 -0.17 0.12 -0.04 2.97 2.90 1mr6A9 PRO 18 HA 0.01 0.14 0.45 -0.51 4.44 4.53 1mr6A9 PRO 18 HB2 0.01 -0.03 0.08 -0.04 2.28 2.29 1mr6A9 PRO 18 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1mr6A9 PRO 18 HG2 0.01 -0.07 0.04 -0.04 2.03 1.97 1mr6A9 PRO 18 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1mr6A9 PRO 18 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1mr6A9 PRO 18 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 1mr6A9 ASP 19 H 0.00 0.09 0.08 -0.55 8.40 8.03 1mr6A9 ASP 19 HA 0.01 0.26 0.54 -0.75 4.63 4.68 1mr6A9 ASP 19 HB2 0.00 -0.06 0.18 -0.04 2.71 2.79 1mr6A9 ASP 19 HB3 0.00 0.02 0.23 -0.04 2.70 2.91 1mr6A9 GLY 20 H 0.01 0.33 -0.62 -0.55 8.43 7.60 1mr6A9 GLY 20 HA2 0.00 0.15 0.74 -0.51 4.01 4.40 1mr6A9 GLY 20 HA3 0.00 -0.09 0.19 -0.51 4.01 3.61 1mr6A9 LYS 21 H 0.01 -0.02 0.02 -0.55 8.42 7.87 1mr6A9 LYS 21 HA 0.01 0.06 0.43 -0.75 4.32 4.07 1mr6A9 LYS 21 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 1mr6A9 LYS 21 HB3 0.01 0.10 0.03 -0.04 1.79 1.89 1mr6A9 LYS 21 HG2 0.02 0.01 -0.50 -0.04 1.46 0.95 1mr6A9 LYS 21 HG3 0.01 -0.13 -0.09 -0.04 1.46 1.21 1mr6A9 LYS 21 HD2 0.01 -0.14 -0.10 -0.04 1.69 1.42 1mr6A9 LYS 21 HD3 0.01 0.02 -0.15 -0.04 1.68 1.52 1mr6A9 LYS 21 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 1mr6A9 LYS 21 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 1mr6A9 ASN 22 H 0.01 -0.01 0.13 -0.55 8.53 8.11 1mr6A9 ASN 22 HA 0.01 0.20 0.49 -0.75 4.76 4.71 1mr6A9 ASN 22 HB2 0.00 -0.10 -0.19 -0.04 2.88 2.55 1mr6A9 ASN 22 HB3 0.00 -0.04 0.11 -0.04 2.79 2.83 1mr6A9 ASN 22 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 1mr6A9 ASN 22 HD22 0.00 -0.08 0.09 -0.04 7.74 7.71 1mr6A9 ILE 23 H 0.01 -0.11 0.33 -0.55 8.25 7.93 1mr6A9 ILE 23 HA 0.01 0.18 0.89 -0.75 4.18 4.51 1mr6A9 ILE 23 HB 0.00 0.27 -0.03 -0.04 1.89 2.10 1mr6A9 ILE 23 HG12 -0.02 0.23 0.42 -0.04 1.49 2.08 1mr6A9 ILE 23 HG13 -0.01 0.05 0.16 -0.04 1.21 1.37 1mr6A9 ILE 23 HG23 -0.00 -0.10 -0.31 -0.04 0.93 0.48 1mr6A9 ILE 23 HD13 -0.03 -0.08 0.14 -0.04 0.88 0.87 1mr6A9 CYS 24 H 0.01 0.36 0.40 -0.55 8.50 8.72 1mr6A9 CYS 24 HA 0.07 0.24 0.97 -0.75 4.58 5.10 1mr6A9 CYS 24 HB2 0.10 -0.06 0.12 -0.04 2.97 3.10 1mr6A9 CYS 24 HB3 0.12 -0.01 0.20 -0.04 2.97 3.25 1mr6A9 VAL 25 H 0.12 0.40 0.43 -0.55 8.24 8.64 1mr6A9 VAL 25 HA 0.12 0.39 1.10 -0.75 4.13 4.99 1mr6A9 VAL 25 HB 0.08 -0.11 0.06 -0.04 2.12 2.11 1mr6A9 VAL 25 HG13 0.04 0.02 -0.61 -0.04 0.97 0.38 1mr6A9 VAL 25 HG23 0.08 -0.09 -0.25 -0.04 0.95 0.65 1mr6A9 LYS 26 H 0.24 0.17 0.34 -0.55 8.42 8.62 1mr6A9 LYS 26 HA 0.17 0.34 0.92 -0.75 4.32 5.00 1mr6A9 LYS 26 HB2 0.33 -0.05 -0.02 -0.04 1.87 2.10 1mr6A9 LYS 26 HB3 0.04 -0.00 0.01 -0.04 1.79 1.80 1mr6A9 LYS 26 HG2 0.01 -0.07 -0.00 -0.04 1.46 1.35 1mr6A9 LYS 26 HG3 0.13 0.18 0.47 -0.04 1.46 2.19 1mr6A9 LYS 26 HD2 0.42 -0.07 -0.34 -0.04 1.69 1.66 1mr6A9 LYS 26 HD3 -0.12 -0.06 -0.09 -0.04 1.68 1.37 1mr6A9 LYS 26 HE2 0.11 0.09 0.01 -0.04 2.99 3.16 1mr6A9 LYS 26 HE3 0.11 -0.04 0.06 -0.04 2.99 3.08 1mr6A9 ARG 27 H 0.25 0.41 0.30 -0.55 8.46 8.87 1mr6A9 ARG 27 HA 0.24 0.53 0.97 -0.75 4.34 5.32 1mr6A9 ARG 27 HB2 0.43 -0.04 -0.12 -0.04 1.90 2.13 1mr6A9 ARG 27 HB3 0.14 -0.05 -0.15 -0.04 1.80 1.70 1mr6A9 ARG 27 HG2 0.21 -0.03 -0.12 -0.04 1.67 1.69 1mr6A9 ARG 27 HG3 0.57 0.02 -0.09 -0.04 1.67 2.13 1mr6A9 ARG 27 HD2 -0.06 -0.03 -0.18 -0.04 3.22 2.91 1mr6A9 ARG 27 HD3 0.04 0.00 -0.17 -0.04 3.22 3.05 1mr6A9 SER 28 H 0.42 0.13 0.02 -0.55 8.46 8.49 1mr6A9 SER 28 HA -0.20 0.16 0.38 -0.75 4.49 4.07 1mr6A9 SER 28 HB2 -0.11 -0.01 -0.06 -0.04 3.95 3.73 1mr6A9 SER 28 HB3 0.03 0.09 -0.40 -0.04 3.93 3.61 1mr6A9 TRP 29 H -0.72 0.46 -0.06 -0.55 7.97 7.10 1mr6A9 TRP 29 HA -0.00 0.20 0.90 -0.75 4.62 4.97 1mr6A9 TRP 29 HB2 -0.00 0.01 0.03 -0.04 3.23 3.22 1mr6A9 TRP 29 HB3 0.00 -0.02 -0.05 -0.04 3.23 3.12 1mr6A9 TRP 29 HD1 -0.00 0.03 -0.26 -0.04 7.22 6.95 1mr6A9 TRP 29 HE1 0.00 -0.02 -0.06 -0.04 10.20 10.09 1mr6A9 TRP 29 HE3 0.01 -0.37 -0.32 -0.04 7.59 6.88 1mr6A9 TRP 29 HZ2 0.01 -0.07 -0.11 -0.04 7.44 7.24 1mr6A9 TRP 29 HZ3 0.02 -0.18 -0.46 -0.04 7.13 6.47 1mr6A9 TRP 29 HH2 0.02 -0.03 -0.41 -0.04 7.19 6.73 1mr6A9 THR 30 H 0.18 0.18 0.12 -0.55 8.28 8.21 1mr6A9 THR 30 HA -0.10 0.16 0.71 -0.75 4.39 4.42 1mr6A9 THR 30 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 1mr6A9 THR 30 HG23 -0.03 0.07 -0.02 -0.04 1.22 1.20 1mr6A9 ALA 31 H -0.17 0.14 0.08 -0.55 8.40 7.90 1mr6A9 ALA 31 HA 0.05 0.14 0.76 -0.75 4.34 4.54 1mr6A9 ALA 31 HB3 0.04 0.03 -0.10 -0.04 1.41 1.33 1mr6A9 VAL 32 H 0.01 0.16 0.07 -0.55 8.24 7.92 1mr6A9 VAL 32 HA -0.04 -0.04 0.33 -0.75 4.13 3.62 1mr6A9 VAL 32 HB -0.00 0.02 0.04 -0.04 2.12 2.13 1mr6A9 VAL 32 HG13 0.01 0.02 -0.05 -0.04 0.97 0.92 1mr6A9 VAL 32 HG23 -0.01 -0.03 -0.20 -0.04 0.95 0.66 1mr6A9 ARG 33 H -0.05 0.07 0.24 -0.55 8.46 8.17 1mr6A9 ARG 33 HA -0.03 0.25 0.84 -0.75 4.34 4.65 1mr6A9 ARG 33 HB2 -0.07 -0.05 0.25 -0.04 1.90 1.98 1mr6A9 ARG 33 HB3 -0.04 0.02 0.02 -0.04 1.80 1.76 1mr6A9 ARG 33 HG2 -0.12 0.10 -0.09 -0.04 1.67 1.52 1mr6A9 ARG 33 HG3 -0.13 -0.03 0.03 -0.04 1.67 1.50 1mr6A9 ARG 33 HD2 -0.03 0.06 0.09 -0.04 3.22 3.30 1mr6A9 ARG 33 HD3 -0.08 0.02 0.02 -0.04 3.22 3.14 1mr6A9 GLY 34 H -0.03 -0.17 0.19 -0.55 8.43 7.87 1mr6A9 GLY 34 HA2 -0.01 0.18 0.55 -0.51 4.01 4.23 1mr6A9 GLY 34 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1mr6A9 ASP 35 H -0.03 0.02 0.18 -0.55 8.40 8.02 1mr6A9 ASP 35 HA -0.01 0.18 0.59 -0.75 4.63 4.62 1mr6A9 ASP 35 HB2 -0.02 0.02 0.22 -0.04 2.71 2.89 1mr6A9 ASP 35 HB3 -0.01 0.12 0.00 -0.04 2.70 2.78 1mr6A9 GLY 36 H -0.03 -0.07 0.09 -0.55 8.43 7.87 1mr6A9 GLY 36 HA2 -0.03 0.16 0.42 -0.51 4.01 4.05 1mr6A9 GLY 36 HA3 -0.04 0.10 0.35 -0.51 4.01 3.91 1mr6A9 PRO 37 HA -0.06 0.00 0.38 -0.51 4.44 4.26 1mr6A9 PRO 37 HB2 -0.03 0.10 0.08 -0.04 2.28 2.39 1mr6A9 PRO 37 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.96 1mr6A9 PRO 37 HG2 -0.03 0.08 0.13 -0.04 2.03 2.17 1mr6A9 PRO 37 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1mr6A9 PRO 37 HD2 -0.04 0.17 0.14 -0.04 3.68 3.91 1mr6A9 PRO 37 HD3 -0.03 0.12 0.12 -0.04 3.65 3.82 1mr6A9 LYS 38 H -0.11 0.18 0.13 -0.55 8.42 8.07 1mr6A9 LYS 38 HA -0.11 0.22 0.80 -0.75 4.32 4.48 1mr6A9 LYS 38 HB2 -0.18 -0.02 0.18 -0.04 1.87 1.82 1mr6A9 LYS 38 HB3 -0.20 0.06 0.13 -0.04 1.79 1.74 1mr6A9 LYS 38 HG2 -0.11 0.07 -0.08 -0.04 1.46 1.30 1mr6A9 LYS 38 HG3 -0.11 -0.05 -0.22 -0.04 1.46 1.04 1mr6A9 LYS 38 HD2 -0.21 -0.01 0.01 -0.04 1.69 1.43 1mr6A9 LYS 38 HD3 -0.17 0.03 -0.01 -0.04 1.68 1.49 1mr6A9 LYS 38 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.83 1mr6A9 LYS 38 HE3 -0.09 0.01 -0.06 -0.04 2.99 2.81 1mr6A9 ARG 39 H -0.25 0.13 0.05 -0.55 8.46 7.84 1mr6A9 ARG 39 HA -0.27 0.24 0.63 -0.75 4.34 4.19 1mr6A9 ARG 39 HB2 -0.20 -0.08 -0.22 -0.04 1.90 1.36 1mr6A9 ARG 39 HB3 -0.25 -0.02 0.01 -0.04 1.80 1.50 1mr6A9 ARG 39 HG2 -0.11 -0.04 -0.32 -0.04 1.67 1.16 1mr6A9 ARG 39 HG3 -0.11 0.14 -0.02 -0.04 1.67 1.64 1mr6A9 ARG 39 HD2 -0.05 -0.01 -0.10 -0.04 3.22 3.03 1mr6A9 ARG 39 HD3 -0.10 -0.02 -0.16 -0.04 3.22 2.91 1mr6A9 GLU 40 H -0.61 0.19 0.25 -0.55 8.60 7.89 1mr6A9 GLU 40 HA -0.56 0.02 0.45 -0.75 4.29 3.44 1mr6A9 GLU 40 HB2 -0.58 -0.04 0.13 -0.04 2.09 1.56 1mr6A9 GLU 40 HB3 -2.96 -0.09 0.16 -0.04 1.99 -0.94 1mr6A9 GLU 40 HG2 0.38 -0.04 -0.01 -0.04 2.34 2.62 1mr6A9 GLU 40 HG3 -0.27 0.11 -0.06 -0.04 2.34 2.08 1mr6A9 ILE 41 H -0.48 0.19 0.47 -0.55 8.25 7.88 1mr6A9 ILE 41 HA -0.51 0.18 0.72 -0.75 4.18 3.81 1mr6A9 ILE 41 HB -0.06 0.07 0.29 -0.04 1.89 2.15 1mr6A9 ILE 41 HG12 -0.17 -0.06 0.08 -0.04 1.49 1.31 1mr6A9 ILE 41 HG13 -0.11 -0.07 -0.04 -0.04 1.21 0.95 1mr6A9 ILE 41 HG23 -0.25 -0.07 0.03 -0.04 0.93 0.60 1mr6A9 ILE 41 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 1mr6A9 ARG 42 H 0.13 0.40 0.34 -0.55 8.46 8.78 1mr6A9 ARG 42 HA 0.14 0.09 0.47 -0.75 4.34 4.29 1mr6A9 ARG 42 HB2 0.53 0.20 -0.20 -0.04 1.90 2.39 1mr6A9 ARG 42 HB3 0.41 -0.13 -0.13 -0.04 1.80 1.92 1mr6A9 ARG 42 HG2 0.17 -0.02 -0.04 -0.04 1.67 1.74 1mr6A9 ARG 42 HG3 0.16 -0.07 0.25 -0.04 1.67 1.96 1mr6A9 ARG 42 HD2 0.28 0.06 0.05 -0.04 3.22 3.57 1mr6A9 ARG 42 HD3 0.17 -0.06 0.00 -0.04 3.22 3.29 1mr6A9 ARG 43 H 0.12 0.26 0.24 -0.55 8.46 8.53 1mr6A9 ARG 43 HA 0.13 0.25 0.96 -0.75 4.34 4.93 1mr6A9 ARG 43 HB2 0.10 0.08 0.19 -0.04 1.90 2.22 1mr6A9 ARG 43 HB3 0.09 0.03 0.01 -0.04 1.80 1.89 1mr6A9 ARG 43 HG2 0.09 0.13 -0.05 -0.04 1.67 1.80 1mr6A9 ARG 43 HG3 0.08 -0.36 -0.33 -0.04 1.67 1.02 1mr6A9 ARG 43 HD2 0.09 -0.10 -0.45 -0.04 3.22 2.73 1mr6A9 ARG 43 HD3 0.10 0.02 -0.01 -0.04 3.22 3.29 1mr6A9 GLU 44 H 0.10 0.48 0.40 -0.55 8.60 9.03 1mr6A9 GLU 44 HA 0.06 0.06 0.47 -0.75 4.29 4.12 1mr6A9 GLU 44 HB2 0.07 0.13 -0.41 -0.04 2.09 1.84 1mr6A9 GLU 44 HB3 0.05 -0.04 -0.17 -0.04 1.99 1.80 1mr6A9 GLU 44 HG2 0.03 0.00 0.10 -0.04 2.34 2.44 1mr6A9 GLU 44 HG3 0.04 -0.04 0.26 -0.04 2.34 2.56 1mr6A9 CYS 45 H 0.04 0.13 0.19 -0.55 8.50 8.31 1mr6A9 CYS 45 HA 0.04 0.41 1.09 -0.75 4.58 5.36 1mr6A9 CYS 45 HB2 0.03 0.00 0.08 -0.04 2.97 3.04 1mr6A9 CYS 45 HB3 0.02 -0.09 0.11 -0.04 2.97 2.98 1mr6A9 ALA 46 H 0.02 0.48 0.08 -0.55 8.40 8.44 1mr6A9 ALA 46 HA 0.01 0.11 0.48 -0.75 4.34 4.19 1mr6A9 ALA 46 HB3 0.02 -0.01 -0.32 -0.04 1.41 1.05 1mr6A9 ALA 47 H 0.00 0.13 0.03 -0.55 8.40 8.02 1mr6A9 ALA 47 HA 0.00 0.14 0.48 -0.75 4.34 4.21 1mr6A9 ALA 47 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.48 1mr6A9 THR 48 H -0.00 0.03 0.10 -0.55 8.28 7.85 1mr6A9 THR 48 HA -0.02 0.20 0.73 -0.75 4.39 4.55 1mr6A9 THR 48 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 1mr6A9 THR 48 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 1mr6A9 CYS 49 H -0.00 0.11 0.12 -0.55 8.50 8.18 1mr6A9 CYS 49 HA 0.02 0.09 0.16 -0.75 4.58 4.10 1mr6A9 CYS 49 HB2 -0.00 -0.10 -0.56 -0.04 2.97 2.27 1mr6A9 CYS 49 HB3 0.02 0.06 -0.04 -0.04 2.97 2.96 1mr6A9 PRO 50 HA 0.00 0.09 0.32 -0.51 4.44 4.35 1mr6A9 PRO 50 HB2 -0.02 0.08 -0.10 -0.04 2.28 2.20 1mr6A9 PRO 50 HB3 0.01 0.04 -0.04 -0.04 2.02 2.00 1mr6A9 PRO 50 HG2 0.02 0.00 -0.19 -0.04 2.03 1.83 1mr6A9 PRO 50 HG3 0.06 0.07 -0.17 -0.04 2.03 1.94 1mr6A9 PRO 50 HD2 0.04 0.08 0.06 -0.04 3.68 3.81 1mr6A9 PRO 50 HD3 0.05 0.15 -0.02 -0.04 3.65 3.79 1mr6A9 PRO 51 HA -0.02 0.09 0.45 -0.51 4.44 4.45 1mr6A9 PRO 51 HB2 -0.03 0.01 0.10 -0.04 2.28 2.32 1mr6A9 PRO 51 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1mr6A9 PRO 51 HG2 -0.04 0.02 0.12 -0.04 2.03 2.09 1mr6A9 PRO 51 HG3 -0.02 0.05 0.09 -0.04 2.03 2.10 1mr6A9 PRO 51 HD2 -0.03 0.10 0.11 -0.04 3.68 3.83 1mr6A9 PRO 51 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 1mr6A9 SER 52 H -0.02 0.37 0.23 -0.55 8.46 8.50 1mr6A9 SER 52 HA -0.04 0.18 0.83 -0.75 4.49 4.70 1mr6A9 SER 52 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 1mr6A9 SER 52 HB3 -0.03 -0.11 0.01 -0.04 3.93 3.76 1mr6A9 LYS 53 H -0.02 0.16 0.13 -0.55 8.42 8.13 1mr6A9 LYS 53 HA -0.01 0.25 0.71 -0.75 4.32 4.52 1mr6A9 LYS 53 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 1mr6A9 LYS 53 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.82 1mr6A9 LYS 53 HG2 -0.01 0.05 0.15 -0.04 1.46 1.61 1mr6A9 LYS 53 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1mr6A9 LYS 53 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.66 1mr6A9 LYS 53 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 1mr6A9 LYS 53 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1mr6A9 LYS 53 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1mr6A9 LEU 54 H -0.00 0.02 -0.53 -0.55 8.37 7.31 1mr6A9 LEU 54 HA 0.02 0.13 0.31 -0.75 4.35 4.06 1mr6A9 LEU 54 HB2 0.01 -0.04 -0.21 -0.04 1.64 1.36 1mr6A9 LEU 54 HB3 0.01 0.23 0.31 -0.04 1.64 2.15 1mr6A9 LEU 54 HG 0.02 0.00 0.01 -0.04 1.64 1.63 1mr6A9 LEU 54 HD13 0.03 0.05 0.12 -0.04 0.93 1.09 1mr6A9 LEU 54 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1mr6A9 GLY 55 H 0.00 -0.06 -0.74 -0.55 8.43 7.09 1mr6A9 GLY 55 HA2 0.02 0.10 0.31 -0.51 4.01 3.93 1mr6A9 GLY 55 HA3 0.00 -0.03 0.25 -0.51 4.01 3.73 1mr6A9 LEU 56 H 0.01 -0.18 -0.47 -0.55 8.37 7.18 1mr6A9 LEU 56 HA 0.09 0.17 0.64 -0.75 4.35 4.50 1mr6A9 LEU 56 HB2 -0.08 0.01 -0.07 -0.04 1.64 1.46 1mr6A9 LEU 56 HB3 -0.03 -0.12 -0.05 -0.04 1.64 1.41 1mr6A9 LEU 56 HG 0.17 0.06 -0.38 -0.04 1.64 1.46 1mr6A9 LEU 56 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.62 1mr6A9 LEU 56 HD23 -0.15 0.01 -0.21 -0.04 0.89 0.50 1mr6A9 THR 57 H 0.17 0.32 0.13 -0.55 8.28 8.34 1mr6A9 THR 57 HA 0.09 0.10 0.48 -0.75 4.39 4.30 1mr6A9 THR 57 HB 0.14 0.06 0.30 -0.04 4.32 4.78 1mr6A9 THR 57 HG23 0.10 0.00 -0.10 -0.04 1.22 1.19 1mr6A9 VAL 58 H 0.08 0.18 0.30 -0.55 8.24 8.24 1mr6A9 VAL 58 HA 0.13 0.09 0.56 -0.75 4.13 4.17 1mr6A9 VAL 58 HB 0.04 0.00 -0.08 -0.04 2.12 2.04 1mr6A9 VAL 58 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 1mr6A9 VAL 58 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 1mr6A9 PHE 59 H 0.17 0.02 0.19 -0.55 8.34 8.16 1mr6A9 PHE 59 HA 0.03 0.03 0.69 -0.75 4.62 4.62 1mr6A9 PHE 59 HB2 0.04 0.06 -0.10 -0.04 3.15 3.11 1mr6A9 PHE 59 HB3 0.05 0.06 0.14 -0.04 3.06 3.27 1mr6A9 PHE 59 HD2 0.03 -0.04 -0.12 -0.04 7.28 7.10 1mr6A9 PHE 59 HE2 0.01 -0.08 -0.13 -0.04 7.38 7.15 1mr6A9 PHE 59 HZ 0.00 -0.08 -0.11 -0.04 7.32 7.09 1mr6A9 CYS 60 H -0.42 0.12 0.17 -0.55 8.50 7.82 1mr6A9 CYS 60 HA -0.13 0.42 1.18 -0.75 4.58 5.30 1mr6A9 CYS 60 HB2 -0.14 -0.13 0.09 -0.04 2.97 2.75 1mr6A9 CYS 60 HB3 -0.07 0.30 0.36 -0.04 2.97 3.51 1mr6A9 CYS 61 H -0.10 0.42 0.41 -0.55 8.50 8.68 1mr6A9 CYS 61 HA -0.18 0.13 0.82 -0.75 4.58 4.60 1mr6A9 CYS 61 HB2 0.01 0.04 -0.21 -0.04 2.97 2.77 1mr6A9 CYS 61 HB3 0.04 -0.01 0.13 -0.04 2.97 3.08 1mr6A9 THR 62 H -0.04 0.14 0.13 -0.55 8.28 7.97 1mr6A9 THR 62 HA -0.01 0.30 1.00 -0.75 4.39 4.92 1mr6A9 THR 62 HB -0.01 -0.00 0.30 -0.04 4.32 4.56 1mr6A9 THR 62 HG23 -0.03 0.02 0.02 -0.04 1.22 1.19 1mr6A9 THR 63 H 0.02 0.21 -0.16 -0.55 8.28 7.80 1mr6A9 THR 63 HA 0.02 0.12 0.69 -0.75 4.39 4.47 1mr6A9 THR 63 HB 0.04 0.08 -0.01 -0.04 4.32 4.39 1mr6A9 THR 63 HG23 0.02 0.03 0.07 -0.04 1.22 1.29 1mr6A9 ASP 64 H 0.03 0.05 0.11 -0.55 8.40 8.04 1mr6A9 ASP 64 HA 0.03 0.07 0.45 -0.75 4.63 4.43 1mr6A9 ASP 64 HB2 0.03 -0.06 0.08 -0.04 2.71 2.72 1mr6A9 ASP 64 HB3 0.02 -0.00 0.13 -0.04 2.70 2.81 1mr6A9 ASN 65 H 0.04 -0.05 -0.06 -0.55 8.53 7.91 1mr6A9 ASN 65 HA 0.09 -0.21 0.32 -0.75 4.76 4.20 1mr6A9 ASN 65 HB2 0.03 0.09 0.07 -0.04 2.88 3.03 1mr6A9 ASN 65 HB3 0.07 -0.01 -0.05 -0.04 2.79 2.75 1mr6A9 ASN 65 HD21 0.01 0.08 -0.04 -0.04 7.03 7.03 1mr6A9 ASN 65 HD22 0.01 -0.00 -0.17 -0.04 7.74 7.54 1mr6A9 CYS 66 H 0.12 0.04 0.26 -0.55 8.50 8.38 1mr6A9 CYS 66 HA 0.15 0.15 0.77 -0.75 4.58 4.90 1mr6A9 CYS 66 HB2 0.07 -0.05 0.04 -0.04 2.97 3.00 1mr6A9 CYS 66 HB3 0.08 0.19 0.06 -0.04 2.97 3.27 1mr6A9 ASN 67 H 0.17 0.03 0.05 -0.55 8.53 8.24 1mr6A9 ASN 67 HA -0.07 0.12 0.68 -0.75 4.76 4.74 1mr6A9 ASN 67 HB2 0.35 -0.05 0.06 -0.04 2.88 3.20 1mr6A9 ASN 67 HB3 0.03 0.09 0.10 -0.04 2.79 2.97 1mr6A9 ASN 67 HD21 -1.27 0.04 -0.10 -0.04 7.03 5.66 1mr6A9 ASN 67 HD22 -1.40 -0.01 -0.08 -0.04 7.74 6.21 1mr6A9 HIS 68 H -0.37 0.27 -0.10 -0.55 8.41 7.67 1mr6A9 HIS 68 HA 0.02 0.08 0.11 -0.75 4.63 4.09 1mr6A9 HIS 68 HB2 0.01 -0.06 -0.09 -0.04 3.26 3.08 1mr6A9 HIS 68 HB3 0.02 0.34 -0.14 -0.04 3.20 3.37 1mr6A9 HIS 68 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.84 1mr6A9 HIS 68 HE1 0.03 0.06 0.02 -0.04 7.75 7.82