============================================================================= 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 4.741 -11.394 -0.017 -99.200 -91.000 TYR 9 0.840 2.107 -6.133 6.010 -99.200 -91.000 TRP 29 1.040 -8.526 -6.017 -3.091 -99.200 -91.000 TRP6 29 1.020 -6.464 -4.817 -3.160 -99.200 -91.000 PHE 59 1.000 -0.399 1.895 6.403 -99.200 -91.000 HIS 68 0.900 6.699 -1.432 8.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr6A8 MET 1 HA -0.01 -0.05 0.08 -0.75 4.52 3.79 1mr6A8 MET 1 HB2 -0.02 -0.07 -0.21 -0.04 2.15 1.80 1mr6A8 MET 1 HB3 -0.02 0.11 -0.02 -0.04 2.03 2.06 1mr6A8 MET 1 HG2 -0.01 -0.10 -0.28 -0.04 2.63 2.20 1mr6A8 MET 1 HG3 -0.02 -0.15 -0.29 -0.04 2.56 2.06 1mr6A8 MET 1 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 1mr6A8 GLN 2 H -0.02 0.25 -0.12 -0.55 8.47 8.03 1mr6A8 GLN 2 HA -0.01 -0.15 0.77 -0.75 4.36 4.21 1mr6A8 GLN 2 HB2 -0.01 -0.23 0.11 -0.04 2.15 1.98 1mr6A8 GLN 2 HB3 -0.01 -0.01 -0.12 -0.04 2.02 1.84 1mr6A8 GLN 2 HG2 -0.01 0.27 -0.31 -0.04 2.40 2.32 1mr6A8 GLN 2 HG3 -0.01 -0.12 -0.72 -0.04 2.39 1.49 1mr6A8 GLN 2 HE21 -0.00 0.09 -0.09 -0.04 6.97 6.93 1mr6A8 GLN 2 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1mr6A8 CYS 3 H -0.02 0.27 0.03 -0.55 8.50 8.23 1mr6A8 CYS 3 HA -0.04 -0.09 0.81 -0.75 4.58 4.51 1mr6A8 CYS 3 HB2 -0.04 0.08 -0.03 -0.04 2.97 2.94 1mr6A8 CYS 3 HB3 -0.08 -0.06 0.10 -0.04 2.97 2.89 1mr6A8 LYS 4 H -0.02 -0.02 0.01 -0.55 8.42 7.83 1mr6A8 LYS 4 HA -0.00 -0.09 0.06 -0.75 4.32 3.54 1mr6A8 LYS 4 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 1mr6A8 LYS 4 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 1mr6A8 LYS 4 HG2 -0.01 -0.12 -0.30 -0.04 1.46 0.99 1mr6A8 LYS 4 HG3 -0.02 -0.04 -0.18 -0.04 1.46 1.18 1mr6A8 LYS 4 HD2 0.02 0.14 0.04 -0.04 1.69 1.85 1mr6A8 LYS 4 HD3 -0.01 0.27 0.12 -0.04 1.68 2.01 1mr6A8 LYS 4 HE2 -0.00 0.03 -0.34 -0.04 2.99 2.64 1mr6A8 LYS 4 HE3 0.02 -0.23 -0.25 -0.04 2.99 2.49 1mr6A8 THR 5 H 0.01 0.02 -0.02 -0.55 8.28 7.75 1mr6A8 THR 5 HA 0.01 0.19 0.62 -0.75 4.39 4.46 1mr6A8 THR 5 HB 0.01 0.06 -0.06 -0.04 4.32 4.29 1mr6A8 THR 5 HG23 -0.01 0.05 -0.35 -0.04 1.22 0.87 1mr6A8 CYS 6 H 0.04 0.25 -0.07 -0.55 8.50 8.17 1mr6A8 CYS 6 HA 0.05 0.21 0.89 -0.75 4.58 4.97 1mr6A8 CYS 6 HB2 0.07 0.16 -0.03 -0.04 2.97 3.13 1mr6A8 CYS 6 HB3 0.08 -0.22 0.21 -0.04 2.97 3.00 1mr6A8 SER 7 H 0.10 0.04 0.17 -0.55 8.46 8.23 1mr6A8 SER 7 HA 0.10 0.21 0.78 -0.75 4.49 4.82 1mr6A8 SER 7 HB2 0.09 0.01 0.06 -0.04 3.95 4.08 1mr6A8 SER 7 HB3 0.13 -0.06 0.10 -0.04 3.93 4.06 1mr6A8 PHE 8 H 0.23 -0.10 0.03 -0.55 8.34 7.94 1mr6A8 PHE 8 HA 0.04 0.12 0.59 -0.75 4.62 4.62 1mr6A8 PHE 8 HB2 0.03 -0.08 0.15 -0.04 3.15 3.21 1mr6A8 PHE 8 HB3 0.04 0.21 0.05 -0.04 3.06 3.32 1mr6A8 PHE 8 HD2 0.04 -0.00 0.02 -0.04 7.28 7.30 1mr6A8 PHE 8 HE2 0.03 0.01 0.03 -0.04 7.38 7.40 1mr6A8 PHE 8 HZ 0.01 0.01 0.03 -0.04 7.32 7.33 1mr6A8 TYR 9 H -0.39 0.09 0.15 -0.55 8.29 7.58 1mr6A8 TYR 9 HA -0.04 0.12 0.32 -0.75 4.56 4.21 1mr6A8 TYR 9 HB2 -0.19 0.01 0.12 -0.04 3.06 2.97 1mr6A8 TYR 9 HB3 -0.20 -0.09 0.12 -0.04 2.98 2.77 1mr6A8 TYR 9 HD2 -0.02 -0.03 -0.07 -0.04 7.15 6.99 1mr6A8 TYR 9 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 1mr6A8 THR 10 H 0.23 -0.04 -0.32 -0.55 8.28 7.61 1mr6A8 THR 10 HA -0.14 0.40 0.82 -0.75 4.39 4.72 1mr6A8 THR 10 HB 0.00 0.06 -0.07 -0.04 4.32 4.27 1mr6A8 THR 10 HG23 0.33 -0.02 -0.03 -0.04 1.22 1.47 1mr6A8 CYS 11 H 0.02 0.15 -0.04 -0.55 8.50 8.09 1mr6A8 CYS 11 HA 0.05 0.10 0.61 -0.75 4.58 4.58 1mr6A8 CYS 11 HB2 0.07 0.12 -0.31 -0.04 2.97 2.81 1mr6A8 CYS 11 HB3 0.03 0.02 0.02 -0.04 2.97 3.00 1mr6A8 PRO 12 HA 0.03 0.15 0.47 -0.51 4.44 4.58 1mr6A8 PRO 12 HB2 0.01 0.07 -0.00 -0.04 2.28 2.31 1mr6A8 PRO 12 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1mr6A8 PRO 12 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1mr6A8 PRO 12 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1mr6A8 PRO 12 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 1mr6A8 PRO 12 HD3 0.03 0.13 -0.03 -0.04 3.65 3.74 1mr6A8 ASN 13 H 0.01 -0.02 -0.25 -0.55 8.53 7.72 1mr6A8 ASN 13 HA 0.00 0.07 0.39 -0.75 4.76 4.47 1mr6A8 ASN 13 HB2 0.00 -0.06 0.11 -0.04 2.88 2.89 1mr6A8 ASN 13 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 1mr6A8 ASN 13 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1mr6A8 ASN 13 HD22 -0.01 0.01 0.00 -0.04 7.74 7.71 1mr6A8 SER 14 H 0.01 -0.05 -0.14 -0.55 8.46 7.74 1mr6A8 SER 14 HA 0.01 0.07 0.37 -0.75 4.49 4.19 1mr6A8 SER 14 HB2 0.01 -0.06 0.02 -0.04 3.95 3.88 1mr6A8 SER 14 HB3 0.01 0.09 0.06 -0.04 3.93 4.05 1mr6A8 GLU 15 H 0.00 0.18 -0.07 -0.55 8.60 8.16 1mr6A8 GLU 15 HA 0.00 0.03 0.44 -0.75 4.29 4.01 1mr6A8 GLU 15 HB2 0.01 0.28 -0.17 -0.04 2.09 2.16 1mr6A8 GLU 15 HB3 0.00 -0.07 0.07 -0.04 1.99 1.95 1mr6A8 GLU 15 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.22 1mr6A8 GLU 15 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 1mr6A8 THR 16 H 0.00 0.14 0.11 -0.55 8.28 7.97 1mr6A8 THR 16 HA -0.01 -0.03 0.59 -0.75 4.39 4.19 1mr6A8 THR 16 HB -0.00 0.01 0.04 -0.04 4.32 4.33 1mr6A8 THR 16 HG23 -0.00 0.07 0.12 -0.04 1.22 1.36 1mr6A8 CYS 17 H -0.01 0.27 0.13 -0.55 8.50 8.34 1mr6A8 CYS 17 HA -0.01 0.09 0.50 -0.75 4.58 4.41 1mr6A8 CYS 17 HB2 -0.01 0.09 -0.13 -0.04 2.97 2.88 1mr6A8 CYS 17 HB3 -0.01 -0.04 0.01 -0.04 2.97 2.89 1mr6A8 PRO 18 HA -0.00 0.15 0.40 -0.51 4.44 4.47 1mr6A8 PRO 18 HB2 -0.00 -0.00 0.04 -0.04 2.28 2.27 1mr6A8 PRO 18 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 1mr6A8 PRO 18 HG2 -0.01 -0.11 0.07 -0.04 2.03 1.94 1mr6A8 PRO 18 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1mr6A8 PRO 18 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 1mr6A8 PRO 18 HD3 -0.01 0.20 0.23 -0.04 3.65 4.04 1mr6A8 ASP 19 H -0.00 0.12 0.08 -0.55 8.40 8.05 1mr6A8 ASP 19 HA -0.00 0.23 0.54 -0.75 4.63 4.64 1mr6A8 ASP 19 HB2 -0.00 -0.05 0.19 -0.04 2.71 2.81 1mr6A8 ASP 19 HB3 -0.00 0.03 0.21 -0.04 2.70 2.90 1mr6A8 GLY 20 H -0.01 0.33 -0.56 -0.55 8.43 7.65 1mr6A8 GLY 20 HA2 -0.01 0.11 0.54 -0.51 4.01 4.15 1mr6A8 GLY 20 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 1mr6A8 LYS 21 H -0.01 -0.05 -0.04 -0.55 8.42 7.77 1mr6A8 LYS 21 HA -0.01 0.10 0.39 -0.75 4.32 4.04 1mr6A8 LYS 21 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1mr6A8 LYS 21 HB3 -0.02 -0.30 -0.09 -0.04 1.79 1.34 1mr6A8 LYS 21 HG2 -0.01 -0.08 -0.01 -0.04 1.46 1.32 1mr6A8 LYS 21 HG3 -0.01 0.14 0.01 -0.04 1.46 1.55 1mr6A8 LYS 21 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.64 1mr6A8 LYS 21 HD3 -0.01 0.03 -0.19 -0.04 1.68 1.47 1mr6A8 LYS 21 HE2 -0.01 -0.06 -0.09 -0.04 2.99 2.80 1mr6A8 LYS 21 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1mr6A8 ASN 22 H -0.02 -0.03 0.09 -0.55 8.53 8.02 1mr6A8 ASN 22 HA -0.02 0.12 0.47 -0.75 4.76 4.58 1mr6A8 ASN 22 HB2 -0.02 -0.12 -0.28 -0.04 2.88 2.42 1mr6A8 ASN 22 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 1mr6A8 ASN 22 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 1mr6A8 ASN 22 HD22 -0.01 -0.05 0.11 -0.04 7.74 7.75 1mr6A8 ILE 23 H -0.03 -0.22 0.35 -0.55 8.25 7.80 1mr6A8 ILE 23 HA -0.05 0.10 0.70 -0.75 4.18 4.18 1mr6A8 ILE 23 HB -0.04 0.30 -0.35 -0.04 1.89 1.76 1mr6A8 ILE 23 HG12 -0.06 0.17 0.43 -0.04 1.49 1.98 1mr6A8 ILE 23 HG13 -0.04 0.12 0.31 -0.04 1.21 1.57 1mr6A8 ILE 23 HG23 -0.07 -0.05 -0.32 -0.04 0.93 0.45 1mr6A8 ILE 23 HD13 -0.04 -0.09 0.12 -0.04 0.88 0.83 1mr6A8 CYS 24 H -0.10 0.45 0.39 -0.55 8.50 8.70 1mr6A8 CYS 24 HA -0.09 0.20 0.93 -0.75 4.58 4.86 1mr6A8 CYS 24 HB2 -0.27 -0.01 0.11 -0.04 2.97 2.77 1mr6A8 CYS 24 HB3 -0.16 -0.05 0.16 -0.04 2.97 2.88 1mr6A8 VAL 25 H -0.09 0.30 0.38 -0.55 8.24 8.28 1mr6A8 VAL 25 HA -0.17 0.22 0.91 -0.75 4.13 4.34 1mr6A8 VAL 25 HB -0.03 -0.15 0.07 -0.04 2.12 1.97 1mr6A8 VAL 25 HG13 -0.06 0.04 -0.55 -0.04 0.97 0.36 1mr6A8 VAL 25 HG23 -0.01 -0.10 -0.15 -0.04 0.95 0.65 1mr6A8 LYS 26 H 0.01 -0.01 0.08 -0.55 8.42 7.96 1mr6A8 LYS 26 HA 0.10 0.20 0.87 -0.75 4.32 4.73 1mr6A8 LYS 26 HB2 0.12 0.08 0.06 -0.04 1.87 2.09 1mr6A8 LYS 26 HB3 0.32 -0.06 0.14 -0.04 1.79 2.14 1mr6A8 LYS 26 HG2 0.21 0.10 -0.01 -0.04 1.46 1.71 1mr6A8 LYS 26 HG3 0.16 0.00 0.13 -0.04 1.46 1.72 1mr6A8 LYS 26 HD2 0.22 -0.04 -0.01 -0.04 1.69 1.81 1mr6A8 LYS 26 HD3 0.46 -0.02 -0.01 -0.04 1.68 2.07 1mr6A8 LYS 26 HE2 0.31 -0.11 -0.13 -0.04 2.99 3.02 1mr6A8 LYS 26 HE3 0.21 0.17 -0.58 -0.04 2.99 2.75 1mr6A8 ARG 27 H 0.21 0.16 0.02 -0.55 8.46 8.30 1mr6A8 ARG 27 HA 0.20 0.15 0.66 -0.75 4.34 4.60 1mr6A8 ARG 27 HB2 0.43 0.01 -0.05 -0.04 1.90 2.25 1mr6A8 ARG 27 HB3 0.09 -0.01 0.01 -0.04 1.80 1.84 1mr6A8 ARG 27 HG2 0.02 -0.03 -0.21 -0.04 1.67 1.41 1mr6A8 ARG 27 HG3 0.09 -0.07 -0.16 -0.04 1.67 1.49 1mr6A8 ARG 27 HD2 -0.03 -0.02 -0.16 -0.04 3.22 2.97 1mr6A8 ARG 27 HD3 -0.01 0.03 -0.11 -0.04 3.22 3.08 1mr6A8 SER 28 H 0.40 0.16 0.20 -0.55 8.46 8.68 1mr6A8 SER 28 HA 0.08 0.11 0.64 -0.75 4.49 4.56 1mr6A8 SER 28 HB2 0.02 -0.01 -0.02 -0.04 3.95 3.91 1mr6A8 SER 28 HB3 0.15 0.11 -0.35 -0.04 3.93 3.79 1mr6A8 TRP 29 H -0.42 0.44 0.06 -0.55 7.97 7.50 1mr6A8 TRP 29 HA 0.00 0.20 0.80 -0.75 4.62 4.87 1mr6A8 TRP 29 HB2 0.00 -0.11 0.19 -0.04 3.23 3.27 1mr6A8 TRP 29 HB3 0.01 0.07 0.00 -0.04 3.23 3.27 1mr6A8 TRP 29 HD1 0.00 -0.15 0.03 -0.04 7.22 7.06 1mr6A8 TRP 29 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.14 1mr6A8 TRP 29 HE3 0.02 -0.39 -0.25 -0.04 7.59 6.93 1mr6A8 TRP 29 HZ2 0.01 -0.09 -0.07 -0.04 7.44 7.25 1mr6A8 TRP 29 HZ3 0.03 -0.14 -0.51 -0.04 7.13 6.47 1mr6A8 TRP 29 HH2 0.02 0.07 -0.42 -0.04 7.19 6.82 1mr6A8 THR 30 H 0.18 0.21 0.13 -0.55 8.28 8.25 1mr6A8 THR 30 HA -0.16 0.34 1.21 -0.75 4.39 5.02 1mr6A8 THR 30 HB -0.03 -0.04 -0.11 -0.04 4.32 4.09 1mr6A8 THR 30 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.15 1mr6A8 ALA 31 H 0.29 0.09 -0.09 -0.55 8.40 8.14 1mr6A8 ALA 31 HA 0.13 0.09 0.36 -0.75 4.34 4.17 1mr6A8 ALA 31 HB3 0.36 0.01 0.08 -0.04 1.41 1.82 1mr6A8 VAL 32 H -0.02 0.01 -0.71 -0.55 8.24 6.97 1mr6A8 VAL 32 HA 0.03 0.01 0.64 -0.75 4.13 4.05 1mr6A8 VAL 32 HB -0.04 -0.01 0.04 -0.04 2.12 2.07 1mr6A8 VAL 32 HG13 -0.11 0.04 0.01 -0.04 0.97 0.86 1mr6A8 VAL 32 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.85 1mr6A8 ARG 33 H 0.02 0.17 0.25 -0.55 8.46 8.35 1mr6A8 ARG 33 HA -0.01 0.33 0.50 -0.75 4.34 4.41 1mr6A8 ARG 33 HB2 0.00 -0.03 0.04 -0.04 1.90 1.88 1mr6A8 ARG 33 HB3 0.01 0.14 -0.21 -0.04 1.80 1.69 1mr6A8 ARG 33 HG2 0.02 -0.04 -0.11 -0.04 1.67 1.50 1mr6A8 ARG 33 HG3 0.01 -0.02 -0.09 -0.04 1.67 1.53 1mr6A8 ARG 33 HD2 0.03 0.09 -0.12 -0.04 3.22 3.17 1mr6A8 ARG 33 HD3 0.04 0.13 0.01 -0.04 3.22 3.35 1mr6A8 GLY 34 H 0.01 0.02 0.15 -0.55 8.43 8.06 1mr6A8 GLY 34 HA2 0.01 0.13 0.48 -0.51 4.01 4.12 1mr6A8 GLY 34 HA3 0.01 -0.00 0.36 -0.51 4.01 3.86 1mr6A8 ASP 35 H -0.00 -0.05 -0.06 -0.55 8.40 7.74 1mr6A8 ASP 35 HA -0.00 0.24 0.86 -0.75 4.63 4.98 1mr6A8 ASP 35 HB2 -0.00 -0.06 0.03 -0.04 2.71 2.64 1mr6A8 ASP 35 HB3 -0.00 0.02 -0.00 -0.04 2.70 2.68 1mr6A8 GLY 36 H -0.01 -0.07 -0.10 -0.55 8.43 7.71 1mr6A8 GLY 36 HA2 -0.01 0.16 0.42 -0.51 4.01 4.07 1mr6A8 GLY 36 HA3 -0.02 0.01 0.21 -0.51 4.01 3.71 1mr6A8 PRO 37 HA -0.03 0.23 0.64 -0.51 4.44 4.78 1mr6A8 PRO 37 HB2 -0.03 0.01 0.20 -0.04 2.28 2.42 1mr6A8 PRO 37 HB3 -0.02 0.02 0.13 -0.04 2.02 2.12 1mr6A8 PRO 37 HG2 -0.03 0.01 0.14 -0.04 2.03 2.11 1mr6A8 PRO 37 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 1mr6A8 PRO 37 HD2 -0.03 0.09 0.14 -0.04 3.68 3.85 1mr6A8 PRO 37 HD3 -0.02 0.15 0.15 -0.04 3.65 3.90 1mr6A8 LYS 38 H -0.06 0.69 0.37 -0.55 8.42 8.87 1mr6A8 LYS 38 HA -0.10 0.17 0.83 -0.75 4.32 4.47 1mr6A8 LYS 38 HB2 -0.07 0.04 -0.02 -0.04 1.87 1.77 1mr6A8 LYS 38 HB3 -0.13 -0.05 -0.04 -0.04 1.79 1.52 1mr6A8 LYS 38 HG2 -0.11 0.05 0.09 -0.04 1.46 1.44 1mr6A8 LYS 38 HG3 -0.08 -0.01 -0.06 -0.04 1.46 1.27 1mr6A8 LYS 38 HD2 -0.15 -0.01 -0.06 -0.04 1.69 1.44 1mr6A8 LYS 38 HD3 -0.15 0.02 0.04 -0.04 1.68 1.54 1mr6A8 LYS 38 HE2 -0.09 -0.00 -0.00 -0.04 2.99 2.85 1mr6A8 LYS 38 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 1mr6A8 ARG 39 H -0.19 0.15 0.11 -0.55 8.46 7.98 1mr6A8 ARG 39 HA -0.31 0.31 1.25 -0.75 4.34 4.83 1mr6A8 ARG 39 HB2 -0.17 -0.03 -0.05 -0.04 1.90 1.61 1mr6A8 ARG 39 HB3 -0.24 -0.05 0.13 -0.04 1.80 1.61 1mr6A8 ARG 39 HG2 -0.22 -0.09 -0.22 -0.04 1.67 1.09 1mr6A8 ARG 39 HG3 -0.14 -0.04 -0.57 -0.04 1.67 0.87 1mr6A8 ARG 39 HD2 -0.11 -0.02 -0.10 -0.04 3.22 2.95 1mr6A8 ARG 39 HD3 -0.05 0.00 -0.21 -0.04 3.22 2.92 1mr6A8 GLU 40 H -0.77 0.13 0.13 -0.55 8.60 7.54 1mr6A8 GLU 40 HA -0.48 0.07 0.68 -0.75 4.29 3.80 1mr6A8 GLU 40 HB2 -0.49 0.09 0.07 -0.04 2.09 1.72 1mr6A8 GLU 40 HB3 -0.25 -0.00 0.09 -0.04 1.99 1.79 1mr6A8 GLU 40 HG2 -0.41 -0.05 0.05 -0.04 2.34 1.89 1mr6A8 GLU 40 HG3 -1.63 -0.05 0.10 -0.04 2.34 0.72 1mr6A8 ILE 41 H -0.41 0.14 0.24 -0.55 8.25 7.67 1mr6A8 ILE 41 HA -0.49 0.07 0.74 -0.75 4.18 3.74 1mr6A8 ILE 41 HB 0.08 0.15 0.33 -0.04 1.89 2.41 1mr6A8 ILE 41 HG12 -0.03 -0.06 0.06 -0.04 1.49 1.41 1mr6A8 ILE 41 HG13 -0.10 -0.06 -0.01 -0.04 1.21 1.00 1mr6A8 ILE 41 HG23 -0.15 -0.04 -0.04 -0.04 0.93 0.66 1mr6A8 ILE 41 HD13 0.10 0.03 -0.15 -0.04 0.88 0.83 1mr6A8 ARG 42 H 0.21 0.49 0.34 -0.55 8.46 8.94 1mr6A8 ARG 42 HA 0.16 0.15 0.48 -0.75 4.34 4.37 1mr6A8 ARG 42 HB2 0.47 0.20 -0.09 -0.04 1.90 2.44 1mr6A8 ARG 42 HB3 0.33 -0.17 -0.10 -0.04 1.80 1.82 1mr6A8 ARG 42 HG2 0.11 0.02 0.03 -0.04 1.67 1.80 1mr6A8 ARG 42 HG3 0.13 0.03 0.23 -0.04 1.67 2.02 1mr6A8 ARG 42 HD2 0.17 -0.02 -0.03 -0.04 3.22 3.30 1mr6A8 ARG 42 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.21 1mr6A8 ARG 43 H 0.10 0.26 0.25 -0.55 8.46 8.51 1mr6A8 ARG 43 HA 0.06 0.13 0.69 -0.75 4.34 4.47 1mr6A8 ARG 43 HB2 0.01 -0.01 0.29 -0.04 1.90 2.15 1mr6A8 ARG 43 HB3 0.05 0.13 0.25 -0.04 1.80 2.18 1mr6A8 ARG 43 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 1mr6A8 ARG 43 HG3 0.04 -0.44 -0.00 -0.04 1.67 1.22 1mr6A8 ARG 43 HD2 0.08 -0.12 -0.45 -0.04 3.22 2.69 1mr6A8 ARG 43 HD3 0.06 0.05 -0.36 -0.04 3.22 2.92 1mr6A8 GLU 44 H -0.00 0.45 0.37 -0.55 8.60 8.86 1mr6A8 GLU 44 HA 0.01 0.04 0.42 -0.75 4.29 4.00 1mr6A8 GLU 44 HB2 0.02 -0.06 -0.57 -0.04 2.09 1.43 1mr6A8 GLU 44 HB3 0.00 0.03 -0.09 -0.04 1.99 1.88 1mr6A8 GLU 44 HG2 0.01 -0.01 0.26 -0.04 2.34 2.57 1mr6A8 GLU 44 HG3 0.02 0.03 0.17 -0.04 2.34 2.52 1mr6A8 CYS 45 H -0.01 0.10 0.20 -0.55 8.50 8.25 1mr6A8 CYS 45 HA -0.03 0.57 0.97 -0.75 4.58 5.34 1mr6A8 CYS 45 HB2 -0.01 -0.07 0.22 -0.04 2.97 3.07 1mr6A8 CYS 45 HB3 -0.02 -0.15 0.17 -0.04 2.97 2.93 1mr6A8 ALA 46 H -0.03 0.34 0.16 -0.55 8.40 8.32 1mr6A8 ALA 46 HA -0.02 0.13 0.45 -0.75 4.34 4.14 1mr6A8 ALA 46 HB3 -0.02 -0.01 -0.30 -0.04 1.41 1.04 1mr6A8 ALA 47 H -0.02 0.11 -0.02 -0.55 8.40 7.92 1mr6A8 ALA 47 HA -0.02 0.18 0.46 -0.75 4.34 4.21 1mr6A8 ALA 47 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1mr6A8 THR 48 H -0.02 -0.00 0.03 -0.55 8.28 7.74 1mr6A8 THR 48 HA -0.03 0.24 0.78 -0.75 4.39 4.62 1mr6A8 THR 48 HB -0.01 0.04 -0.01 -0.04 4.32 4.29 1mr6A8 THR 48 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1mr6A8 CYS 49 H -0.02 0.14 0.14 -0.55 8.50 8.21 1mr6A8 CYS 49 HA -0.03 0.08 0.16 -0.75 4.58 4.04 1mr6A8 CYS 49 HB2 -0.00 0.05 -0.06 -0.04 2.97 2.92 1mr6A8 CYS 49 HB3 -0.04 0.04 0.13 -0.04 2.97 3.07 1mr6A8 PRO 50 HA -0.01 0.12 0.36 -0.51 4.44 4.39 1mr6A8 PRO 50 HB2 -0.02 0.09 -0.14 -0.04 2.28 2.17 1mr6A8 PRO 50 HB3 -0.01 0.06 -0.04 -0.04 2.02 1.98 1mr6A8 PRO 50 HG2 0.02 -0.00 -0.23 -0.04 2.03 1.77 1mr6A8 PRO 50 HG3 0.01 0.10 -0.20 -0.04 2.03 1.90 1mr6A8 PRO 50 HD2 0.00 0.05 0.03 -0.04 3.68 3.73 1mr6A8 PRO 50 HD3 -0.01 0.20 -0.04 -0.04 3.65 3.75 1mr6A8 PRO 51 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1mr6A8 PRO 51 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 1mr6A8 PRO 51 HB3 -0.03 0.05 0.09 -0.04 2.02 2.10 1mr6A8 PRO 51 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 1mr6A8 PRO 51 HG3 -0.03 0.07 0.07 -0.04 2.03 2.09 1mr6A8 PRO 51 HD2 -0.03 0.12 0.08 -0.04 3.68 3.81 1mr6A8 PRO 51 HD3 -0.02 0.14 0.15 -0.04 3.65 3.88 1mr6A8 SER 52 H -0.00 0.34 0.18 -0.55 8.46 8.43 1mr6A8 SER 52 HA -0.05 0.26 0.77 -0.75 4.49 4.71 1mr6A8 SER 52 HB2 0.03 0.05 -0.23 -0.04 3.95 3.75 1mr6A8 SER 52 HB3 0.05 -0.02 -0.42 -0.04 3.93 3.49 1mr6A8 LYS 53 H 0.01 0.10 0.05 -0.55 8.42 8.03 1mr6A8 LYS 53 HA 0.02 0.31 0.39 -0.75 4.32 4.28 1mr6A8 LYS 53 HB2 0.00 0.00 -0.02 -0.04 1.87 1.82 1mr6A8 LYS 53 HB3 0.01 0.08 0.10 -0.04 1.79 1.95 1mr6A8 LYS 53 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1mr6A8 LYS 53 HG3 0.02 -0.04 0.07 -0.04 1.46 1.46 1mr6A8 LYS 53 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1mr6A8 LYS 53 HD3 0.02 0.04 0.05 -0.04 1.68 1.75 1mr6A8 LYS 53 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 1mr6A8 LYS 53 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1mr6A8 LEU 54 H -0.02 0.00 -0.83 -0.55 8.37 6.98 1mr6A8 LEU 54 HA -0.01 0.03 0.25 -0.75 4.35 3.86 1mr6A8 LEU 54 HB2 -0.04 0.06 -0.19 -0.04 1.64 1.43 1mr6A8 LEU 54 HB3 -0.03 -0.00 0.00 -0.04 1.64 1.57 1mr6A8 LEU 54 HG -0.03 -0.20 -0.30 -0.04 1.64 1.07 1mr6A8 LEU 54 HD13 -0.07 -0.09 -0.28 -0.04 0.93 0.46 1mr6A8 LEU 54 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 1mr6A8 GLY 55 H -0.02 0.07 -0.73 -0.55 8.43 7.21 1mr6A8 GLY 55 HA2 0.00 0.09 0.31 -0.51 4.01 3.91 1mr6A8 GLY 55 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.84 1mr6A8 LEU 56 H 0.01 0.07 0.14 -0.55 8.37 8.05 1mr6A8 LEU 56 HA 0.07 0.14 0.73 -0.75 4.35 4.53 1mr6A8 LEU 56 HB2 -0.03 -0.05 -0.12 -0.04 1.64 1.40 1mr6A8 LEU 56 HB3 0.06 -0.11 0.08 -0.04 1.64 1.63 1mr6A8 LEU 56 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1mr6A8 LEU 56 HD13 0.10 -0.02 -0.22 -0.04 0.93 0.75 1mr6A8 LEU 56 HD23 0.24 0.00 0.26 -0.04 0.89 1.35 1mr6A8 THR 57 H 0.15 0.25 0.20 -0.55 8.28 8.33 1mr6A8 THR 57 HA 0.07 0.15 0.97 -0.75 4.39 4.82 1mr6A8 THR 57 HB 0.11 0.13 0.18 -0.04 4.32 4.71 1mr6A8 THR 57 HG23 0.08 0.00 -0.18 -0.04 1.22 1.09 1mr6A8 VAL 58 H 0.08 0.17 0.12 -0.55 8.24 8.05 1mr6A8 VAL 58 HA 0.12 0.22 0.84 -0.75 4.13 4.56 1mr6A8 VAL 58 HB 0.06 0.03 -0.09 -0.04 2.12 2.08 1mr6A8 VAL 58 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1mr6A8 VAL 58 HG23 0.04 -0.05 -0.03 -0.04 0.95 0.87 1mr6A8 PHE 59 H 0.17 0.30 0.18 -0.55 8.34 8.43 1mr6A8 PHE 59 HA 0.02 0.17 0.99 -0.75 4.62 5.05 1mr6A8 PHE 59 HB2 0.04 -0.00 -0.08 -0.04 3.15 3.07 1mr6A8 PHE 59 HB3 0.04 0.06 0.20 -0.04 3.06 3.32 1mr6A8 PHE 59 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 1mr6A8 PHE 59 HE2 -0.06 -0.01 -0.07 -0.04 7.38 7.20 1mr6A8 PHE 59 HZ -0.08 0.04 -0.18 -0.04 7.32 7.05 1mr6A8 CYS 60 H -0.00 0.13 0.02 -0.55 8.50 8.11 1mr6A8 CYS 60 HA -0.32 0.38 1.09 -0.75 4.58 4.98 1mr6A8 CYS 60 HB2 -0.09 -0.05 0.10 -0.04 2.97 2.90 1mr6A8 CYS 60 HB3 -0.09 0.30 0.35 -0.04 2.97 3.49 1mr6A8 CYS 61 H -0.20 0.50 0.42 -0.55 8.50 8.67 1mr6A8 CYS 61 HA -0.10 0.08 0.60 -0.75 4.58 4.41 1mr6A8 CYS 61 HB2 -0.43 0.11 -0.45 -0.04 2.97 2.16 1mr6A8 CYS 61 HB3 -0.20 -0.11 -0.02 -0.04 2.97 2.60 1mr6A8 THR 62 H -0.04 0.17 0.09 -0.55 8.28 7.95 1mr6A8 THR 62 HA -0.05 0.24 1.04 -0.75 4.39 4.87 1mr6A8 THR 62 HB -0.02 0.05 0.20 -0.04 4.32 4.51 1mr6A8 THR 62 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.04 1mr6A8 THR 63 H -0.05 0.29 -0.07 -0.55 8.28 7.90 1mr6A8 THR 63 HA -0.02 0.09 0.48 -0.75 4.39 4.19 1mr6A8 THR 63 HB -0.01 0.14 -0.09 -0.04 4.32 4.32 1mr6A8 THR 63 HG23 -0.02 0.01 -0.23 -0.04 1.22 0.93 1mr6A8 ASP 64 H -0.01 0.09 0.12 -0.55 8.40 8.05 1mr6A8 ASP 64 HA -0.01 0.11 0.52 -0.75 4.63 4.49 1mr6A8 ASP 64 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 1mr6A8 ASP 64 HB3 0.00 0.00 0.08 -0.04 2.70 2.75 1mr6A8 ASN 65 H -0.01 0.12 -0.04 -0.55 8.53 8.06 1mr6A8 ASN 65 HA -0.03 -0.22 0.32 -0.75 4.76 4.08 1mr6A8 ASN 65 HB2 0.04 0.04 -0.05 -0.04 2.88 2.88 1mr6A8 ASN 65 HB3 0.04 0.00 0.03 -0.04 2.79 2.82 1mr6A8 ASN 65 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1mr6A8 ASN 65 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 1mr6A8 CYS 66 H -0.09 0.13 -0.17 -0.55 8.50 7.83 1mr6A8 CYS 66 HA -0.09 0.14 0.52 -0.75 4.58 4.39 1mr6A8 CYS 66 HB2 -0.10 0.02 -0.05 -0.04 2.97 2.80 1mr6A8 CYS 66 HB3 -0.22 0.02 -0.09 -0.04 2.97 2.64 1mr6A8 ASN 67 H -0.16 0.01 -0.13 -0.55 8.53 7.70 1mr6A8 ASN 67 HA 0.12 0.15 0.61 -0.75 4.76 4.89 1mr6A8 ASN 67 HB2 -0.06 0.02 0.15 -0.04 2.88 2.94 1mr6A8 ASN 67 HB3 0.19 0.07 0.06 -0.04 2.79 3.07 1mr6A8 ASN 67 HD21 -0.19 0.15 -0.15 -0.04 7.03 6.79 1mr6A8 ASN 67 HD22 -0.48 0.01 -0.54 -0.04 7.74 6.70 1mr6A8 HIS 68 H -0.78 0.37 -0.65 -0.55 8.41 6.80 1mr6A8 HIS 68 HA -0.04 0.04 0.10 -0.75 4.63 3.98 1mr6A8 HIS 68 HB2 -0.02 -0.08 -0.00 -0.04 3.26 3.12 1mr6A8 HIS 68 HB3 -0.01 0.09 -0.02 -0.04 3.20 3.22 1mr6A8 HIS 68 HD2 0.02 0.05 0.04 -0.04 6.97 7.03 1mr6A8 HIS 68 HE1 0.06 -0.04 0.00 -0.04 7.75 7.73