============================================================================= 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 6.005 -9.571 -0.775 -99.200 -91.000 TYR 9 0.840 1.000 -9.658 4.843 -99.200 -91.000 TRP 29 1.040 -9.617 -4.833 -2.575 -99.200 -91.000 TRP6 29 1.020 -7.367 -4.040 -2.752 -99.200 -91.000 PHE 59 1.000 -0.500 2.847 7.296 -99.200 -91.000 HIS 68 0.900 8.240 -1.827 8.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr6A12 MET 1 HA 0.01 -0.05 0.05 -0.75 4.52 3.78 1mr6A12 MET 1 HB2 0.01 -0.17 -0.45 -0.04 2.15 1.51 1mr6A12 MET 1 HB3 0.02 -0.12 -0.19 -0.04 2.03 1.70 1mr6A12 MET 1 HG2 0.01 -0.07 0.01 -0.04 2.63 2.53 1mr6A12 MET 1 HG3 0.01 -0.00 0.12 -0.04 2.56 2.64 1mr6A12 MET 1 HE3 0.00 -0.03 0.04 -0.04 2.10 2.07 1mr6A12 GLN 2 H 0.02 0.15 -0.05 -0.55 8.47 8.05 1mr6A12 GLN 2 HA 0.02 0.04 1.09 -0.75 4.36 4.75 1mr6A12 GLN 2 HB2 0.02 -0.11 0.24 -0.04 2.15 2.27 1mr6A12 GLN 2 HB3 0.02 -0.04 0.05 -0.04 2.02 2.02 1mr6A12 GLN 2 HG2 0.02 0.04 -0.05 -0.04 2.40 2.36 1mr6A12 GLN 2 HG3 0.02 0.07 -0.34 -0.04 2.39 2.10 1mr6A12 GLN 2 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1mr6A12 GLN 2 HE22 0.01 0.01 -0.01 -0.04 7.69 7.67 1mr6A12 CYS 3 H 0.02 0.15 0.25 -0.55 8.50 8.37 1mr6A12 CYS 3 HA 0.04 -0.04 0.83 -0.75 4.58 4.66 1mr6A12 CYS 3 HB2 0.03 0.08 -0.01 -0.04 2.97 3.03 1mr6A12 CYS 3 HB3 0.04 -0.05 0.18 -0.04 2.97 3.11 1mr6A12 LYS 4 H 0.04 -0.10 0.10 -0.55 8.42 7.91 1mr6A12 LYS 4 HA 0.03 -0.17 0.43 -0.75 4.32 3.85 1mr6A12 LYS 4 HB2 0.04 -0.00 0.06 -0.04 1.87 1.93 1mr6A12 LYS 4 HB3 0.06 -0.04 0.10 -0.04 1.79 1.87 1mr6A12 LYS 4 HG2 0.02 0.07 -0.23 -0.04 1.46 1.29 1mr6A12 LYS 4 HG3 0.03 0.17 -0.16 -0.04 1.46 1.45 1mr6A12 LYS 4 HD2 0.01 -0.08 -0.64 -0.04 1.69 0.94 1mr6A12 LYS 4 HD3 0.05 -0.12 -0.08 -0.04 1.68 1.49 1mr6A12 LYS 4 HE2 0.05 -0.08 0.16 -0.04 2.99 3.08 1mr6A12 LYS 4 HE3 0.04 0.15 -0.24 -0.04 2.99 2.90 1mr6A12 THR 5 H 0.01 0.01 -0.00 -0.55 8.28 7.75 1mr6A12 THR 5 HA -0.01 0.11 0.64 -0.75 4.39 4.38 1mr6A12 THR 5 HB -0.02 0.00 0.09 -0.04 4.32 4.35 1mr6A12 THR 5 HG23 0.01 0.07 -0.01 -0.04 1.22 1.25 1mr6A12 CYS 6 H -0.05 0.15 0.00 -0.55 8.50 8.06 1mr6A12 CYS 6 HA -0.14 0.17 0.65 -0.75 4.58 4.51 1mr6A12 CYS 6 HB2 -0.19 0.01 0.12 -0.04 2.97 2.87 1mr6A12 CYS 6 HB3 -0.09 -0.01 0.16 -0.04 2.97 2.98 1mr6A12 SER 7 H -1.32 0.10 0.10 -0.55 8.46 6.80 1mr6A12 SER 7 HA -0.38 0.24 0.86 -0.75 4.49 4.46 1mr6A12 SER 7 HB2 -0.79 -0.06 0.05 -0.04 3.95 3.12 1mr6A12 SER 7 HB3 -0.52 -0.00 0.18 -0.04 3.93 3.55 1mr6A12 PHE 8 H -0.57 0.11 -0.10 -0.55 8.34 7.23 1mr6A12 PHE 8 HA -0.31 0.16 0.61 -0.75 4.62 4.33 1mr6A12 PHE 8 HB2 -0.42 0.05 0.03 -0.04 3.15 2.77 1mr6A12 PHE 8 HB3 -0.56 0.02 0.12 -0.04 3.06 2.60 1mr6A12 PHE 8 HD2 -0.14 0.21 -0.09 -0.04 7.28 7.22 1mr6A12 PHE 8 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.29 1mr6A12 PHE 8 HZ -0.05 0.03 -0.02 -0.04 7.32 7.25 1mr6A12 TYR 9 H -1.04 0.05 0.09 -0.55 8.29 6.84 1mr6A12 TYR 9 HA 0.00 0.17 0.62 -0.75 4.56 4.60 1mr6A12 TYR 9 HB2 0.01 -0.04 0.13 -0.04 3.06 3.12 1mr6A12 TYR 9 HB3 -0.03 0.05 0.06 -0.04 2.98 3.02 1mr6A12 TYR 9 HD2 0.01 0.01 0.02 -0.04 7.15 7.15 1mr6A12 TYR 9 HE2 -0.01 0.02 0.03 -0.04 6.85 6.85 1mr6A12 THR 10 H 0.29 -0.03 0.10 -0.55 8.28 8.09 1mr6A12 THR 10 HA 0.17 0.47 0.33 -0.75 4.39 4.60 1mr6A12 THR 10 HB 0.15 0.03 0.08 -0.04 4.32 4.53 1mr6A12 THR 10 HG23 0.10 -0.03 0.04 -0.04 1.22 1.28 1mr6A12 CYS 11 H 0.18 0.29 0.09 -0.55 8.50 8.51 1mr6A12 CYS 11 HA 0.15 0.14 0.80 -0.75 4.58 4.91 1mr6A12 CYS 11 HB2 0.14 -0.25 0.14 -0.04 2.97 2.95 1mr6A12 CYS 11 HB3 0.10 0.14 0.04 -0.04 2.97 3.21 1mr6A12 PRO 12 HA 0.01 0.11 0.48 -0.51 4.44 4.52 1mr6A12 PRO 12 HB2 0.00 0.03 0.00 -0.04 2.28 2.28 1mr6A12 PRO 12 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1mr6A12 PRO 12 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 1mr6A12 PRO 12 HG3 -0.03 0.05 0.03 -0.04 2.03 2.03 1mr6A12 PRO 12 HD2 0.12 0.07 0.20 -0.04 3.68 4.03 1mr6A12 PRO 12 HD3 0.04 0.18 0.01 -0.04 3.65 3.84 1mr6A12 ASN 13 H 0.06 0.02 -0.20 -0.55 8.53 7.86 1mr6A12 ASN 13 HA 0.02 0.23 0.84 -0.75 4.76 5.10 1mr6A12 ASN 13 HB2 0.05 -0.03 -0.04 -0.04 2.88 2.82 1mr6A12 ASN 13 HB3 0.03 0.01 0.12 -0.04 2.79 2.90 1mr6A12 ASN 13 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1mr6A12 ASN 13 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.64 1mr6A12 SER 14 H 0.03 0.21 0.15 -0.55 8.46 8.29 1mr6A12 SER 14 HA 0.05 0.16 0.86 -0.75 4.49 4.80 1mr6A12 SER 14 HB2 0.03 -0.01 -0.10 -0.04 3.95 3.83 1mr6A12 SER 14 HB3 0.04 0.02 0.00 -0.04 3.93 3.95 1mr6A12 GLU 15 H 0.03 0.11 -0.00 -0.55 8.60 8.19 1mr6A12 GLU 15 HA 0.02 0.18 0.73 -0.75 4.29 4.46 1mr6A12 GLU 15 HB2 0.01 -0.16 -0.24 -0.04 2.09 1.66 1mr6A12 GLU 15 HB3 0.01 0.11 -0.01 -0.04 1.99 2.06 1mr6A12 GLU 15 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1mr6A12 GLU 15 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.23 1mr6A12 THR 16 H 0.02 0.16 0.01 -0.55 8.28 7.92 1mr6A12 THR 16 HA 0.02 -0.34 0.77 -0.75 4.39 4.09 1mr6A12 THR 16 HB 0.02 -0.14 0.07 -0.04 4.32 4.23 1mr6A12 THR 16 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1mr6A12 CYS 17 H 0.02 -0.20 0.34 -0.55 8.50 8.10 1mr6A12 CYS 17 HA 0.01 -0.05 0.35 -0.75 4.58 4.13 1mr6A12 CYS 17 HB2 0.01 0.38 -0.01 -0.04 2.97 3.32 1mr6A12 CYS 17 HB3 0.01 -0.20 0.13 -0.04 2.97 2.87 1mr6A12 PRO 18 HA 0.01 0.14 0.42 -0.51 4.44 4.49 1mr6A12 PRO 18 HB2 0.00 -0.04 0.10 -0.04 2.28 2.30 1mr6A12 PRO 18 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1mr6A12 PRO 18 HG2 0.00 -0.08 0.04 -0.04 2.03 1.96 1mr6A12 PRO 18 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1mr6A12 PRO 18 HD2 0.01 0.04 0.23 -0.04 3.68 3.91 1mr6A12 PRO 18 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 1mr6A12 ASP 19 H 0.00 0.11 0.08 -0.55 8.40 8.04 1mr6A12 ASP 19 HA 0.00 0.23 0.53 -0.75 4.63 4.64 1mr6A12 ASP 19 HB2 0.00 -0.05 0.18 -0.04 2.71 2.80 1mr6A12 ASP 19 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 1mr6A12 GLY 20 H 0.00 0.29 -0.66 -0.55 8.43 7.52 1mr6A12 GLY 20 HA2 0.00 0.10 0.54 -0.51 4.01 4.15 1mr6A12 GLY 20 HA3 0.00 -0.07 0.20 -0.51 4.01 3.63 1mr6A12 LYS 21 H 0.00 -0.06 -0.03 -0.55 8.42 7.78 1mr6A12 LYS 21 HA 0.00 0.07 0.43 -0.75 4.32 4.07 1mr6A12 LYS 21 HB2 0.01 -0.00 0.13 -0.04 1.87 1.96 1mr6A12 LYS 21 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 1mr6A12 LYS 21 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1mr6A12 LYS 21 HG3 0.00 -0.00 -0.03 -0.04 1.46 1.38 1mr6A12 LYS 21 HD2 0.00 0.22 -0.45 -0.04 1.69 1.42 1mr6A12 LYS 21 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.53 1mr6A12 LYS 21 HE2 -0.00 0.12 -0.15 -0.04 2.99 2.92 1mr6A12 LYS 21 HE3 -0.00 -0.03 -0.11 -0.04 2.99 2.81 1mr6A12 ASN 22 H 0.01 -0.09 0.17 -0.55 8.53 8.07 1mr6A12 ASN 22 HA 0.01 0.23 0.54 -0.75 4.76 4.78 1mr6A12 ASN 22 HB2 0.00 -0.05 -0.13 -0.04 2.88 2.66 1mr6A12 ASN 22 HB3 0.00 -0.07 0.07 -0.04 2.79 2.76 1mr6A12 ASN 22 HD21 -0.00 -0.01 -0.12 -0.04 7.03 6.86 1mr6A12 ASN 22 HD22 -0.00 -0.13 -0.18 -0.04 7.74 7.38 1mr6A12 ILE 23 H 0.01 -0.14 0.34 -0.55 8.25 7.91 1mr6A12 ILE 23 HA 0.01 0.18 0.97 -0.75 4.18 4.59 1mr6A12 ILE 23 HB 0.00 0.36 0.04 -0.04 1.89 2.26 1mr6A12 ILE 23 HG12 0.00 0.21 0.34 -0.04 1.49 2.01 1mr6A12 ILE 23 HG13 -0.00 0.01 0.01 -0.04 1.21 1.18 1mr6A12 ILE 23 HG23 0.01 -0.05 -0.18 -0.04 0.93 0.66 1mr6A12 ILE 23 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 1mr6A12 CYS 24 H 0.03 0.38 0.39 -0.55 8.50 8.75 1mr6A12 CYS 24 HA 0.05 0.26 0.96 -0.75 4.58 5.10 1mr6A12 CYS 24 HB2 0.12 -0.07 0.19 -0.04 2.97 3.17 1mr6A12 CYS 24 HB3 0.08 0.00 0.20 -0.04 2.97 3.21 1mr6A12 VAL 25 H 0.06 0.46 0.40 -0.55 8.24 8.62 1mr6A12 VAL 25 HA 0.11 0.29 0.99 -0.75 4.13 4.76 1mr6A12 VAL 25 HB 0.05 -0.11 -0.13 -0.04 2.12 1.89 1mr6A12 VAL 25 HG13 0.02 0.00 -0.50 -0.04 0.97 0.45 1mr6A12 VAL 25 HG23 0.03 -0.02 -0.42 -0.04 0.95 0.50 1mr6A12 LYS 26 H 0.16 0.10 0.15 -0.55 8.42 8.27 1mr6A12 LYS 26 HA 0.11 0.45 1.02 -0.75 4.32 5.15 1mr6A12 LYS 26 HB2 0.17 -0.07 0.20 -0.04 1.87 2.13 1mr6A12 LYS 26 HB3 0.08 0.02 0.09 -0.04 1.79 1.94 1mr6A12 LYS 26 HG2 0.03 0.05 0.11 -0.04 1.46 1.61 1mr6A12 LYS 26 HG3 0.10 -0.00 -0.69 -0.04 1.46 0.82 1mr6A12 LYS 26 HD2 -0.03 -0.08 -0.05 -0.04 1.69 1.48 1mr6A12 LYS 26 HD3 -0.22 -0.06 -0.02 -0.04 1.68 1.34 1mr6A12 LYS 26 HE2 -0.20 -0.08 -0.01 -0.04 2.99 2.66 1mr6A12 LYS 26 HE3 -0.05 -0.00 0.02 -0.04 2.99 2.92 1mr6A12 ARG 27 H 0.19 0.33 0.15 -0.55 8.46 8.58 1mr6A12 ARG 27 HA 0.20 0.06 0.65 -0.75 4.34 4.49 1mr6A12 ARG 27 HB2 0.41 0.04 -0.00 -0.04 1.90 2.31 1mr6A12 ARG 27 HB3 -0.01 -0.06 -0.04 -0.04 1.80 1.65 1mr6A12 ARG 27 HG2 -0.03 -0.09 -0.15 -0.04 1.67 1.36 1mr6A12 ARG 27 HG3 0.06 -0.01 -0.16 -0.04 1.67 1.52 1mr6A12 ARG 27 HD2 -0.14 -0.02 -0.44 -0.04 3.22 2.58 1mr6A12 ARG 27 HD3 -0.03 0.05 -0.19 -0.04 3.22 3.01 1mr6A12 SER 28 H 0.41 0.04 0.12 -0.55 8.46 8.49 1mr6A12 SER 28 HA 0.12 0.19 0.60 -0.75 4.49 4.65 1mr6A12 SER 28 HB2 0.08 -0.05 -0.06 -0.04 3.95 3.88 1mr6A12 SER 28 HB3 0.10 0.07 -0.12 -0.04 3.93 3.94 1mr6A12 TRP 29 H -0.35 0.71 0.02 -0.55 7.97 7.80 1mr6A12 TRP 29 HA 0.01 0.19 0.83 -0.75 4.62 4.89 1mr6A12 TRP 29 HB2 0.01 -0.08 0.15 -0.04 3.23 3.27 1mr6A12 TRP 29 HB3 0.01 -0.10 -0.04 -0.04 3.23 3.06 1mr6A12 TRP 29 HD1 0.01 -0.15 0.03 -0.04 7.22 7.07 1mr6A12 TRP 29 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 1mr6A12 TRP 29 HE3 0.02 -0.41 -0.27 -0.04 7.59 6.89 1mr6A12 TRP 29 HZ2 0.01 -0.03 -0.10 -0.04 7.44 7.28 1mr6A12 TRP 29 HZ3 0.02 -0.09 -0.46 -0.04 7.13 6.56 1mr6A12 TRP 29 HH2 0.01 0.04 -0.42 -0.04 7.19 6.78 1mr6A12 THR 30 H 0.19 0.15 0.08 -0.55 8.28 8.15 1mr6A12 THR 30 HA -0.13 0.37 0.93 -0.75 4.39 4.80 1mr6A12 THR 30 HB -0.00 -0.06 -0.15 -0.04 4.32 4.06 1mr6A12 THR 30 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 1mr6A12 ALA 31 H 0.26 -0.02 -0.18 -0.55 8.40 7.92 1mr6A12 ALA 31 HA 0.13 0.05 0.36 -0.75 4.34 4.13 1mr6A12 ALA 31 HB3 0.36 0.00 0.15 -0.04 1.41 1.89 1mr6A12 VAL 32 H 0.17 0.03 0.10 -0.55 8.24 7.99 1mr6A12 VAL 32 HA 0.04 0.13 0.63 -0.75 4.13 4.18 1mr6A12 VAL 32 HB 0.04 -0.02 0.08 -0.04 2.12 2.19 1mr6A12 VAL 32 HG13 0.09 0.01 0.03 -0.04 0.97 1.06 1mr6A12 VAL 32 HG23 0.08 -0.02 -0.05 -0.04 0.95 0.92 1mr6A12 ARG 33 H 0.01 0.12 0.04 -0.55 8.46 8.07 1mr6A12 ARG 33 HA -0.03 -0.00 0.49 -0.75 4.34 4.04 1mr6A12 ARG 33 HB2 -0.03 0.08 0.05 -0.04 1.90 1.96 1mr6A12 ARG 33 HB3 -0.06 0.25 -0.06 -0.04 1.80 1.88 1mr6A12 ARG 33 HG2 -0.00 -0.13 -0.02 -0.04 1.67 1.47 1mr6A12 ARG 33 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.57 1mr6A12 ARG 33 HD2 -0.05 0.13 -0.13 -0.04 3.22 3.13 1mr6A12 ARG 33 HD3 -0.01 0.38 -0.34 -0.04 3.22 3.21 1mr6A12 GLY 34 H 0.00 0.10 0.08 -0.55 8.43 8.06 1mr6A12 GLY 34 HA2 0.00 0.20 0.66 -0.51 4.01 4.36 1mr6A12 GLY 34 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 1mr6A12 ASP 35 H -0.01 -0.13 -0.21 -0.55 8.40 7.50 1mr6A12 ASP 35 HA -0.00 0.17 0.66 -0.75 4.63 4.70 1mr6A12 ASP 35 HB2 0.00 -0.13 -0.03 -0.04 2.71 2.50 1mr6A12 ASP 35 HB3 0.00 0.01 -0.04 -0.04 2.70 2.63 1mr6A12 GLY 36 H -0.01 -0.15 0.08 -0.55 8.43 7.80 1mr6A12 GLY 36 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1mr6A12 GLY 36 HA3 -0.04 0.02 0.37 -0.51 4.01 3.85 1mr6A12 PRO 37 HA -0.01 0.14 0.40 -0.51 4.44 4.45 1mr6A12 PRO 37 HB2 -0.01 -0.09 0.02 -0.04 2.28 2.16 1mr6A12 PRO 37 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1mr6A12 PRO 37 HG2 -0.07 0.08 -0.18 -0.04 2.03 1.82 1mr6A12 PRO 37 HG3 0.01 0.04 0.03 -0.04 2.03 2.08 1mr6A12 PRO 37 HD2 -0.08 0.09 0.11 -0.04 3.68 3.76 1mr6A12 PRO 37 HD3 -0.02 0.12 0.18 -0.04 3.65 3.88 1mr6A12 LYS 38 H -0.04 0.05 0.05 -0.55 8.42 7.94 1mr6A12 LYS 38 HA -0.05 0.17 0.46 -0.75 4.32 4.15 1mr6A12 LYS 38 HB2 -0.05 -0.16 0.18 -0.04 1.87 1.80 1mr6A12 LYS 38 HB3 -0.04 0.04 0.03 -0.04 1.79 1.78 1mr6A12 LYS 38 HG2 -0.03 0.08 -0.02 -0.04 1.46 1.46 1mr6A12 LYS 38 HG3 -0.03 -0.04 0.08 -0.04 1.46 1.43 1mr6A12 LYS 38 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1mr6A12 LYS 38 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 1mr6A12 LYS 38 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1mr6A12 LYS 38 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1mr6A12 ARG 39 H -0.08 0.03 -0.00 -0.55 8.46 7.85 1mr6A12 ARG 39 HA -0.19 0.22 0.48 -0.75 4.34 4.10 1mr6A12 ARG 39 HB2 -0.08 -0.07 0.05 -0.04 1.90 1.76 1mr6A12 ARG 39 HB3 -0.11 -0.02 0.02 -0.04 1.80 1.65 1mr6A12 ARG 39 HG2 -0.02 -0.05 -0.49 -0.04 1.67 1.07 1mr6A12 ARG 39 HG3 -0.05 -0.03 -0.57 -0.04 1.67 0.98 1mr6A12 ARG 39 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.01 1mr6A12 ARG 39 HD3 -0.03 -0.03 -0.09 -0.04 3.22 3.03 1mr6A12 GLU 40 H -0.52 0.34 0.28 -0.55 8.60 8.15 1mr6A12 GLU 40 HA -0.43 -0.03 0.38 -0.75 4.29 3.45 1mr6A12 GLU 40 HB2 -0.86 -0.02 0.03 -0.04 2.09 1.20 1mr6A12 GLU 40 HB3 -0.38 0.04 0.09 -0.04 1.99 1.71 1mr6A12 GLU 40 HG2 -1.64 0.08 0.09 -0.04 2.34 0.83 1mr6A12 GLU 40 HG3 -0.82 -0.16 0.03 -0.04 2.34 1.35 1mr6A12 ILE 41 H -0.33 0.09 0.24 -0.55 8.25 7.70 1mr6A12 ILE 41 HA -0.29 0.10 0.80 -0.75 4.18 4.03 1mr6A12 ILE 41 HB 0.07 0.14 0.26 -0.04 1.89 2.33 1mr6A12 ILE 41 HG12 0.05 -0.06 -0.02 -0.04 1.49 1.42 1mr6A12 ILE 41 HG13 -0.06 -0.05 -0.20 -0.04 1.21 0.86 1mr6A12 ILE 41 HG23 -0.05 0.03 0.00 -0.04 0.93 0.88 1mr6A12 ILE 41 HD13 0.04 -0.02 -0.24 -0.04 0.88 0.62 1mr6A12 ARG 42 H 0.21 0.48 0.32 -0.55 8.46 8.91 1mr6A12 ARG 42 HA 0.08 0.10 0.52 -0.75 4.34 4.29 1mr6A12 ARG 42 HB2 0.50 0.13 -0.24 -0.04 1.90 2.26 1mr6A12 ARG 42 HB3 0.29 -0.16 -0.09 -0.04 1.80 1.80 1mr6A12 ARG 42 HG2 0.08 -0.06 0.23 -0.04 1.67 1.88 1mr6A12 ARG 42 HG3 0.14 -0.02 0.04 -0.04 1.67 1.78 1mr6A12 ARG 42 HD2 0.08 -0.15 -0.19 -0.04 3.22 2.91 1mr6A12 ARG 42 HD3 0.06 0.15 -0.24 -0.04 3.22 3.16 1mr6A12 ARG 43 H 0.03 0.21 0.23 -0.55 8.46 8.38 1mr6A12 ARG 43 HA 0.05 0.36 1.11 -0.75 4.34 5.10 1mr6A12 ARG 43 HB2 -0.05 0.16 0.04 -0.04 1.90 2.01 1mr6A12 ARG 43 HB3 -0.01 -0.03 0.17 -0.04 1.80 1.89 1mr6A12 ARG 43 HG2 -0.02 -0.12 0.02 -0.04 1.67 1.50 1mr6A12 ARG 43 HG3 0.02 0.17 0.23 -0.04 1.67 2.05 1mr6A12 ARG 43 HD2 -0.01 0.17 -0.09 -0.04 3.22 3.25 1mr6A12 ARG 43 HD3 0.02 -0.10 -0.72 -0.04 3.22 2.38 1mr6A12 GLU 44 H 0.03 0.47 0.42 -0.55 8.60 8.97 1mr6A12 GLU 44 HA 0.01 0.06 0.42 -0.75 4.29 4.02 1mr6A12 GLU 44 HB2 0.02 0.07 -0.50 -0.04 2.09 1.64 1mr6A12 GLU 44 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.90 1mr6A12 GLU 44 HG2 0.00 -0.03 0.24 -0.04 2.34 2.52 1mr6A12 GLU 44 HG3 0.01 0.08 0.21 -0.04 2.34 2.60 1mr6A12 CYS 45 H 0.01 0.17 0.22 -0.55 8.50 8.35 1mr6A12 CYS 45 HA 0.02 0.42 1.04 -0.75 4.58 5.32 1mr6A12 CYS 45 HB2 0.01 -0.08 0.17 -0.04 2.97 3.02 1mr6A12 CYS 45 HB3 0.01 -0.13 0.16 -0.04 2.97 2.97 1mr6A12 ALA 46 H 0.01 0.39 0.08 -0.55 8.40 8.33 1mr6A12 ALA 46 HA -0.00 0.10 0.49 -0.75 4.34 4.17 1mr6A12 ALA 46 HB3 -0.00 -0.01 -0.34 -0.04 1.41 1.02 1mr6A12 ALA 47 H -0.01 0.13 -0.01 -0.55 8.40 7.97 1mr6A12 ALA 47 HA -0.01 0.15 0.49 -0.75 4.34 4.22 1mr6A12 ALA 47 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1mr6A12 THR 48 H -0.01 0.06 0.07 -0.55 8.28 7.85 1mr6A12 THR 48 HA -0.02 0.10 0.39 -0.75 4.39 4.10 1mr6A12 THR 48 HB -0.02 0.02 -0.03 -0.04 4.32 4.25 1mr6A12 THR 48 HG23 -0.03 0.01 0.00 -0.04 1.22 1.17 1mr6A12 CYS 49 H -0.02 0.09 -0.02 -0.55 8.50 8.00 1mr6A12 CYS 49 HA 0.00 0.23 0.39 -0.75 4.58 4.45 1mr6A12 CYS 49 HB2 -0.01 0.05 -0.06 -0.04 2.97 2.91 1mr6A12 CYS 49 HB3 0.00 -0.07 -0.00 -0.04 2.97 2.86 1mr6A12 PRO 50 HA -0.01 0.16 0.34 -0.51 4.44 4.43 1mr6A12 PRO 50 HB2 -0.02 0.06 -0.16 -0.04 2.28 2.12 1mr6A12 PRO 50 HB3 0.01 0.08 -0.16 -0.04 2.02 1.92 1mr6A12 PRO 50 HG2 0.02 -0.04 -0.19 -0.04 2.03 1.78 1mr6A12 PRO 50 HG3 0.05 0.03 -0.23 -0.04 2.03 1.85 1mr6A12 PRO 50 HD2 0.02 0.05 0.05 -0.04 3.68 3.75 1mr6A12 PRO 50 HD3 0.03 0.19 0.06 -0.04 3.65 3.89 1mr6A12 PRO 51 HA -0.05 0.14 0.44 -0.51 4.44 4.45 1mr6A12 PRO 51 HB2 -0.08 0.02 0.20 -0.04 2.28 2.39 1mr6A12 PRO 51 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1mr6A12 PRO 51 HG2 -0.07 0.02 0.04 -0.04 2.03 1.99 1mr6A12 PRO 51 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 1mr6A12 PRO 51 HD2 -0.04 0.09 0.02 -0.04 3.68 3.71 1mr6A12 PRO 51 HD3 -0.03 0.16 0.12 -0.04 3.65 3.86 1mr6A12 SER 52 H -0.07 0.51 -0.20 -0.55 8.46 8.15 1mr6A12 SER 52 HA -0.25 0.17 0.54 -0.75 4.49 4.20 1mr6A12 SER 52 HB2 -0.06 -0.17 -0.07 -0.04 3.95 3.61 1mr6A12 SER 52 HB3 -0.13 -0.04 0.02 -0.04 3.93 3.74 1mr6A12 LYS 53 H -0.21 0.11 0.12 -0.55 8.42 7.88 1mr6A12 LYS 53 HA -0.09 0.23 0.44 -0.75 4.32 4.14 1mr6A12 LYS 53 HB2 -0.15 -0.05 0.14 -0.04 1.87 1.77 1mr6A12 LYS 53 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.68 1mr6A12 LYS 53 HG2 -0.08 0.01 0.03 -0.04 1.46 1.38 1mr6A12 LYS 53 HG3 -0.07 0.07 0.07 -0.04 1.46 1.49 1mr6A12 LYS 53 HD2 -0.11 0.08 -0.07 -0.04 1.69 1.54 1mr6A12 LYS 53 HD3 -0.21 -0.09 -0.03 -0.04 1.68 1.31 1mr6A12 LYS 53 HE2 -0.18 0.01 -0.01 -0.04 2.99 2.77 1mr6A12 LYS 53 HE3 -0.10 -0.02 0.00 -0.04 2.99 2.83 1mr6A12 LEU 54 H -0.06 -0.06 -0.52 -0.55 8.37 7.18 1mr6A12 LEU 54 HA -0.01 -0.02 0.16 -0.75 4.35 3.72 1mr6A12 LEU 54 HB2 -0.03 0.26 -0.39 -0.04 1.64 1.44 1mr6A12 LEU 54 HB3 -0.02 0.01 0.13 -0.04 1.64 1.72 1mr6A12 LEU 54 HG -0.02 -0.01 -0.03 -0.04 1.64 1.55 1mr6A12 LEU 54 HD13 -0.03 0.03 -0.21 -0.04 0.93 0.68 1mr6A12 LEU 54 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.74 1mr6A12 GLY 55 H -0.02 -0.23 -0.75 -0.55 8.43 6.89 1mr6A12 GLY 55 HA2 0.01 0.26 0.80 -0.51 4.01 4.58 1mr6A12 GLY 55 HA3 0.01 0.01 0.19 -0.51 4.01 3.71 1mr6A12 LEU 56 H 0.03 -0.28 -0.13 -0.55 8.37 7.44 1mr6A12 LEU 56 HA 0.10 0.21 0.76 -0.75 4.35 4.67 1mr6A12 LEU 56 HB2 0.29 0.52 0.21 -0.04 1.64 2.62 1mr6A12 LEU 56 HB3 0.22 -0.06 0.09 -0.04 1.64 1.85 1mr6A12 LEU 56 HG 0.06 0.00 0.02 -0.04 1.64 1.68 1mr6A12 LEU 56 HD13 0.10 0.07 -0.23 -0.04 0.93 0.82 1mr6A12 LEU 56 HD23 -0.11 -0.04 0.04 -0.04 0.89 0.75 1mr6A12 THR 57 H 0.17 0.02 0.06 -0.55 8.28 7.98 1mr6A12 THR 57 HA 0.08 0.14 0.66 -0.75 4.39 4.51 1mr6A12 THR 57 HB 0.13 0.10 0.12 -0.04 4.32 4.63 1mr6A12 THR 57 HG23 0.12 -0.00 -0.16 -0.04 1.22 1.13 1mr6A12 VAL 58 H 0.06 0.16 0.06 -0.55 8.24 7.97 1mr6A12 VAL 58 HA 0.11 0.16 0.77 -0.75 4.13 4.42 1mr6A12 VAL 58 HB 0.01 0.05 -0.06 -0.04 2.12 2.09 1mr6A12 VAL 58 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 1mr6A12 VAL 58 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1mr6A12 PHE 59 H 0.17 0.12 0.11 -0.55 8.34 8.20 1mr6A12 PHE 59 HA 0.02 0.15 0.89 -0.75 4.62 4.93 1mr6A12 PHE 59 HB2 0.03 0.05 -0.15 -0.04 3.15 3.04 1mr6A12 PHE 59 HB3 0.03 -0.00 0.18 -0.04 3.06 3.23 1mr6A12 PHE 59 HD2 0.01 -0.02 -0.18 -0.04 7.28 7.06 1mr6A12 PHE 59 HE2 -0.01 -0.06 -0.13 -0.04 7.38 7.14 1mr6A12 PHE 59 HZ -0.02 -0.02 -0.11 -0.04 7.32 7.14 1mr6A12 CYS 60 H -0.34 0.18 0.10 -0.55 8.50 7.90 1mr6A12 CYS 60 HA 0.01 0.47 1.14 -0.75 4.58 5.45 1mr6A12 CYS 60 HB2 -0.07 0.11 0.10 -0.04 2.97 3.08 1mr6A12 CYS 60 HB3 -0.02 -0.01 0.32 -0.04 2.97 3.22 1mr6A12 CYS 61 H -0.00 0.34 0.39 -0.55 8.50 8.68 1mr6A12 CYS 61 HA -0.11 0.16 0.84 -0.75 4.58 4.72 1mr6A12 CYS 61 HB2 0.03 -0.03 0.08 -0.04 2.97 3.01 1mr6A12 CYS 61 HB3 -0.04 0.07 -0.09 -0.04 2.97 2.87 1mr6A12 THR 62 H -0.02 0.15 0.11 -0.55 8.28 7.97 1mr6A12 THR 62 HA 0.00 0.28 1.00 -0.75 4.39 4.92 1mr6A12 THR 62 HB -0.00 0.03 0.20 -0.04 4.32 4.51 1mr6A12 THR 62 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.08 1mr6A12 THR 63 H 0.03 0.29 -0.13 -0.55 8.28 7.93 1mr6A12 THR 63 HA 0.02 0.08 0.65 -0.75 4.39 4.39 1mr6A12 THR 63 HB 0.04 0.12 -0.04 -0.04 4.32 4.40 1mr6A12 THR 63 HG23 0.02 0.05 0.10 -0.04 1.22 1.35 1mr6A12 ASP 64 H 0.03 0.05 0.12 -0.55 8.40 8.06 1mr6A12 ASP 64 HA 0.03 0.06 0.47 -0.75 4.63 4.43 1mr6A12 ASP 64 HB2 0.03 -0.05 0.06 -0.04 2.71 2.71 1mr6A12 ASP 64 HB3 0.02 -0.01 0.14 -0.04 2.70 2.82 1mr6A12 ASN 65 H 0.04 -0.07 -0.12 -0.55 8.53 7.83 1mr6A12 ASN 65 HA 0.05 -0.20 0.42 -0.75 4.76 4.28 1mr6A12 ASN 65 HB2 0.07 0.11 0.07 -0.04 2.88 3.10 1mr6A12 ASN 65 HB3 0.06 -0.08 0.08 -0.04 2.79 2.81 1mr6A12 ASN 65 HD21 0.04 0.07 -0.09 -0.04 7.03 7.01 1mr6A12 ASN 65 HD22 0.03 0.03 -0.08 -0.04 7.74 7.67 1mr6A12 CYS 66 H 0.07 0.06 0.16 -0.55 8.50 8.24 1mr6A12 CYS 66 HA 0.08 0.14 0.70 -0.75 4.58 4.74 1mr6A12 CYS 66 HB2 0.09 -0.04 0.05 -0.04 2.97 3.03 1mr6A12 CYS 66 HB3 0.08 0.15 0.09 -0.04 2.97 3.25 1mr6A12 ASN 67 H 0.04 0.06 -0.01 -0.55 8.53 8.07 1mr6A12 ASN 67 HA -0.35 0.19 0.74 -0.75 4.76 4.58 1mr6A12 ASN 67 HB2 -0.07 -0.04 0.03 -0.04 2.88 2.76 1mr6A12 ASN 67 HB3 -0.15 0.04 0.18 -0.04 2.79 2.81 1mr6A12 ASN 67 HD21 -1.29 -0.01 -0.06 -0.04 7.03 5.63 1mr6A12 ASN 67 HD22 -2.24 -0.00 -0.07 -0.04 7.74 5.38 1mr6A12 HIS 68 H -0.72 0.33 -0.22 -0.55 8.41 7.25 1mr6A12 HIS 68 HA 0.02 0.03 0.15 -0.75 4.63 4.08 1mr6A12 HIS 68 HB2 0.02 -0.00 0.16 -0.04 3.26 3.41 1mr6A12 HIS 68 HB3 0.02 0.06 0.04 -0.04 3.20 3.27 1mr6A12 HIS 68 HD2 0.02 0.10 0.00 -0.04 6.97 7.05 1mr6A12 HIS 68 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68