============================================================================= 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 4.190 -12.760 0.570 -99.200 -91.000 TYR 9 0.840 0.274 -11.502 3.208 -99.200 -91.000 TRP 29 1.040 -9.599 -5.713 -2.446 -99.200 -91.000 TRP6 29 1.020 -7.640 -4.409 -2.869 -99.200 -91.000 PHE 59 1.000 -0.168 2.685 6.813 -99.200 -91.000 HIS 68 0.900 7.476 -1.446 6.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mr6A1 MET 1 HA -0.01 -0.06 0.10 -0.75 4.52 3.79 1mr6A1 MET 1 HB2 -0.02 -0.07 -0.18 -0.04 2.15 1.84 1mr6A1 MET 1 HB3 -0.01 0.06 0.01 -0.04 2.03 2.05 1mr6A1 MET 1 HG2 -0.01 -0.03 -0.16 -0.04 2.63 2.38 1mr6A1 MET 1 HG3 -0.02 -0.16 -0.22 -0.04 2.56 2.12 1mr6A1 MET 1 HE3 -0.01 -0.13 -0.29 -0.04 2.10 1.62 1mr6A1 GLN 2 H -0.02 0.29 -0.11 -0.55 8.47 8.07 1mr6A1 GLN 2 HA -0.02 -0.08 0.72 -0.75 4.36 4.23 1mr6A1 GLN 2 HB2 -0.01 -0.08 0.07 -0.04 2.15 2.09 1mr6A1 GLN 2 HB3 -0.01 -0.14 -0.05 -0.04 2.02 1.77 1mr6A1 GLN 2 HG2 -0.01 -0.06 0.13 -0.04 2.40 2.42 1mr6A1 GLN 2 HG3 -0.01 0.17 -0.75 -0.04 2.39 1.76 1mr6A1 GLN 2 HE21 -0.00 -0.12 -0.04 -0.04 6.97 6.77 1mr6A1 GLN 2 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1mr6A1 CYS 3 H -0.03 0.41 -0.01 -0.55 8.50 8.32 1mr6A1 CYS 3 HA -0.08 -0.10 0.63 -0.75 4.58 4.29 1mr6A1 CYS 3 HB2 -0.05 0.08 -0.07 -0.04 2.97 2.89 1mr6A1 CYS 3 HB3 -0.10 -0.06 0.09 -0.04 2.97 2.85 1mr6A1 LYS 4 H -0.07 -0.06 0.07 -0.55 8.42 7.80 1mr6A1 LYS 4 HA -0.01 0.00 0.37 -0.75 4.32 3.93 1mr6A1 LYS 4 HB2 0.02 -0.03 -0.12 -0.04 1.87 1.70 1mr6A1 LYS 4 HB3 -0.06 -0.02 -0.03 -0.04 1.79 1.64 1mr6A1 LYS 4 HG2 0.09 0.28 -0.04 -0.04 1.46 1.75 1mr6A1 LYS 4 HG3 0.02 0.16 -0.40 -0.04 1.46 1.19 1mr6A1 LYS 4 HD2 0.05 -0.14 -0.10 -0.04 1.69 1.46 1mr6A1 LYS 4 HD3 0.02 -0.15 -0.11 -0.04 1.68 1.40 1mr6A1 LYS 4 HE2 0.02 -0.02 -0.43 -0.04 2.99 2.52 1mr6A1 LYS 4 HE3 0.06 0.09 -0.37 -0.04 2.99 2.72 1mr6A1 THR 5 H 0.01 0.06 0.02 -0.55 8.28 7.82 1mr6A1 THR 5 HA 0.01 0.32 0.84 -0.75 4.39 4.80 1mr6A1 THR 5 HB 0.01 -0.05 -0.24 -0.04 4.32 4.00 1mr6A1 THR 5 HG23 -0.02 0.01 -0.35 -0.04 1.22 0.82 1mr6A1 CYS 6 H 0.05 0.29 -0.05 -0.55 8.50 8.24 1mr6A1 CYS 6 HA 0.05 0.12 0.65 -0.75 4.58 4.64 1mr6A1 CYS 6 HB2 0.07 -0.19 0.16 -0.04 2.97 2.98 1mr6A1 CYS 6 HB3 0.05 0.02 0.04 -0.04 2.97 3.04 1mr6A1 SER 7 H 0.08 -0.02 0.18 -0.55 8.46 8.16 1mr6A1 SER 7 HA 0.04 0.25 0.83 -0.75 4.49 4.86 1mr6A1 SER 7 HB2 0.05 -0.06 0.07 -0.04 3.95 3.97 1mr6A1 SER 7 HB3 0.01 -0.00 0.07 -0.04 3.93 3.96 1mr6A1 PHE 8 H 0.17 -0.14 0.07 -0.55 8.34 7.89 1mr6A1 PHE 8 HA -0.25 0.13 0.43 -0.75 4.62 4.18 1mr6A1 PHE 8 HB2 -0.13 -0.03 0.09 -0.04 3.15 3.03 1mr6A1 PHE 8 HB3 -0.24 -0.07 -0.05 -0.04 3.06 2.66 1mr6A1 PHE 8 HD2 -0.50 -0.09 0.02 -0.04 7.28 6.67 1mr6A1 PHE 8 HE2 -0.21 0.02 -0.00 -0.04 7.38 7.14 1mr6A1 PHE 8 HZ -0.10 0.02 -0.00 -0.04 7.32 7.20 1mr6A1 TYR 9 H -0.65 0.13 0.03 -0.55 8.29 7.25 1mr6A1 TYR 9 HA 0.08 0.30 0.79 -0.75 4.56 4.98 1mr6A1 TYR 9 HB2 0.06 0.00 0.24 -0.04 3.06 3.32 1mr6A1 TYR 9 HB3 0.01 0.07 0.10 -0.04 2.98 3.11 1mr6A1 TYR 9 HD2 -0.03 0.10 -0.13 -0.04 7.15 7.06 1mr6A1 TYR 9 HE2 -0.19 0.04 0.01 -0.04 6.85 6.67 1mr6A1 THR 10 H 0.12 0.11 -0.53 -0.55 8.28 7.43 1mr6A1 THR 10 HA 0.08 0.07 0.30 -0.75 4.39 4.08 1mr6A1 THR 10 HB 0.06 0.17 0.21 -0.04 4.32 4.71 1mr6A1 THR 10 HG23 -0.00 -0.00 -0.30 -0.04 1.22 0.88 1mr6A1 CYS 11 H 0.14 0.09 -0.06 -0.55 8.50 8.12 1mr6A1 CYS 11 HA 0.00 0.22 0.96 -0.75 4.58 5.02 1mr6A1 CYS 11 HB2 0.07 0.04 0.04 -0.04 2.97 3.08 1mr6A1 CYS 11 HB3 0.04 -0.04 -0.00 -0.04 2.97 2.93 1mr6A1 PRO 12 HA -0.05 0.15 0.42 -0.51 4.44 4.44 1mr6A1 PRO 12 HB2 -0.07 0.03 -0.01 -0.04 2.28 2.19 1mr6A1 PRO 12 HB3 -0.21 0.02 0.03 -0.04 2.02 1.82 1mr6A1 PRO 12 HG2 -0.05 0.01 -0.01 -0.04 2.03 1.94 1mr6A1 PRO 12 HG3 -0.08 0.04 -0.01 -0.04 2.03 1.94 1mr6A1 PRO 12 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1mr6A1 PRO 12 HD3 -0.05 0.30 -0.36 -0.04 3.65 3.50 1mr6A1 ASN 13 H 0.03 -0.06 -0.39 -0.55 8.53 7.57 1mr6A1 ASN 13 HA 0.02 0.04 0.31 -0.75 4.76 4.38 1mr6A1 ASN 13 HB2 0.02 -0.05 -0.03 -0.04 2.88 2.78 1mr6A1 ASN 13 HB3 0.01 0.06 0.08 -0.04 2.79 2.90 1mr6A1 ASN 13 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1mr6A1 ASN 13 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 1mr6A1 SER 14 H 0.02 0.09 0.14 -0.55 8.46 8.17 1mr6A1 SER 14 HA 0.03 0.22 0.85 -0.75 4.49 4.83 1mr6A1 SER 14 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.88 1mr6A1 SER 14 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 1mr6A1 GLU 15 H 0.00 0.11 -0.09 -0.55 8.60 8.08 1mr6A1 GLU 15 HA 0.00 0.10 0.60 -0.75 4.29 4.24 1mr6A1 GLU 15 HB2 0.01 -0.04 -0.41 -0.04 2.09 1.60 1mr6A1 GLU 15 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 1mr6A1 GLU 15 HG2 0.00 0.10 0.00 -0.04 2.34 2.40 1mr6A1 GLU 15 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1mr6A1 THR 16 H -0.00 0.09 0.04 -0.55 8.28 7.86 1mr6A1 THR 16 HA -0.01 -0.07 0.55 -0.75 4.39 4.10 1mr6A1 THR 16 HB -0.00 -0.06 0.06 -0.04 4.32 4.27 1mr6A1 THR 16 HG23 -0.01 0.12 -0.01 -0.04 1.22 1.29 1mr6A1 CYS 17 H -0.01 0.41 0.05 -0.55 8.50 8.40 1mr6A1 CYS 17 HA -0.01 0.16 0.88 -0.75 4.58 4.86 1mr6A1 CYS 17 HB2 -0.02 -0.02 -0.07 -0.04 2.97 2.82 1mr6A1 CYS 17 HB3 -0.01 0.01 -0.02 -0.04 2.97 2.90 1mr6A1 PRO 18 HA -0.00 0.15 0.46 -0.51 4.44 4.54 1mr6A1 PRO 18 HB2 -0.00 -0.13 0.15 -0.04 2.28 2.26 1mr6A1 PRO 18 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1mr6A1 PRO 18 HG2 -0.00 -0.01 -0.00 -0.04 2.03 1.98 1mr6A1 PRO 18 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1mr6A1 PRO 18 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 1mr6A1 PRO 18 HD3 -0.00 0.28 0.22 -0.04 3.65 4.11 1mr6A1 ASP 19 H -0.00 0.03 0.11 -0.55 8.40 7.99 1mr6A1 ASP 19 HA -0.00 -0.01 0.36 -0.75 4.63 4.22 1mr6A1 ASP 19 HB2 -0.00 0.14 -0.56 -0.04 2.71 2.25 1mr6A1 ASP 19 HB3 -0.01 -0.14 0.09 -0.04 2.70 2.60 1mr6A1 GLY 20 H -0.00 0.07 0.11 -0.55 8.43 8.06 1mr6A1 GLY 20 HA2 -0.00 0.21 0.58 -0.51 4.01 4.28 1mr6A1 GLY 20 HA3 -0.00 -0.07 0.36 -0.51 4.01 3.79 1mr6A1 LYS 21 H -0.01 0.03 -0.76 -0.55 8.42 7.13 1mr6A1 LYS 21 HA -0.01 0.04 0.33 -0.75 4.32 3.93 1mr6A1 LYS 21 HB2 -0.01 -0.24 -0.18 -0.04 1.87 1.40 1mr6A1 LYS 21 HB3 -0.01 -0.07 -0.07 -0.04 1.79 1.60 1mr6A1 LYS 21 HG2 -0.01 -0.10 -0.09 -0.04 1.46 1.22 1mr6A1 LYS 21 HG3 -0.01 0.19 -0.32 -0.04 1.46 1.28 1mr6A1 LYS 21 HD2 -0.02 -0.06 -0.30 -0.04 1.69 1.28 1mr6A1 LYS 21 HD3 -0.01 0.03 -0.88 -0.04 1.68 0.77 1mr6A1 LYS 21 HE2 -0.01 0.16 -0.19 -0.04 2.99 2.92 1mr6A1 LYS 21 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1mr6A1 ASN 22 H -0.02 0.21 -0.15 -0.55 8.53 8.03 1mr6A1 ASN 22 HA -0.02 0.10 0.31 -0.75 4.76 4.40 1mr6A1 ASN 22 HB2 -0.01 -0.10 -0.51 -0.04 2.88 2.22 1mr6A1 ASN 22 HB3 -0.01 -0.06 0.23 -0.04 2.79 2.91 1mr6A1 ASN 22 HD21 -0.01 0.06 -0.07 -0.04 7.03 6.97 1mr6A1 ASN 22 HD22 -0.01 -0.14 0.04 -0.04 7.74 7.59 1mr6A1 ILE 23 H -0.03 0.01 0.24 -0.55 8.25 7.93 1mr6A1 ILE 23 HA -0.04 0.17 0.74 -0.75 4.18 4.29 1mr6A1 ILE 23 HB -0.03 0.20 -0.33 -0.04 1.89 1.69 1mr6A1 ILE 23 HG12 -0.05 0.05 0.13 -0.04 1.49 1.57 1mr6A1 ILE 23 HG13 -0.03 0.17 0.29 -0.04 1.21 1.60 1mr6A1 ILE 23 HG23 -0.06 -0.14 -0.36 -0.04 0.93 0.32 1mr6A1 ILE 23 HD13 -0.02 -0.08 0.09 -0.04 0.88 0.83 1mr6A1 CYS 24 H -0.10 0.28 0.42 -0.55 8.50 8.55 1mr6A1 CYS 24 HA -0.10 0.22 0.92 -0.75 4.58 4.86 1mr6A1 CYS 24 HB2 -0.31 -0.06 0.08 -0.04 2.97 2.64 1mr6A1 CYS 24 HB3 -0.20 0.04 0.20 -0.04 2.97 2.97 1mr6A1 VAL 25 H -0.12 0.30 0.39 -0.55 8.24 8.26 1mr6A1 VAL 25 HA -0.15 0.22 0.83 -0.75 4.13 4.28 1mr6A1 VAL 25 HB -0.02 -0.13 0.08 -0.04 2.12 2.00 1mr6A1 VAL 25 HG13 -0.05 0.06 -0.64 -0.04 0.97 0.30 1mr6A1 VAL 25 HG23 -0.01 -0.10 -0.28 -0.04 0.95 0.51 1mr6A1 LYS 26 H 0.01 0.02 0.28 -0.55 8.42 8.17 1mr6A1 LYS 26 HA 0.08 0.39 0.86 -0.75 4.32 4.90 1mr6A1 LYS 26 HB2 0.06 0.09 -0.02 -0.04 1.87 1.97 1mr6A1 LYS 26 HB3 0.20 -0.12 0.05 -0.04 1.79 1.88 1mr6A1 LYS 26 HG2 0.14 -0.07 -0.10 -0.04 1.46 1.39 1mr6A1 LYS 26 HG3 0.12 0.29 0.08 -0.04 1.46 1.90 1mr6A1 LYS 26 HD2 0.14 -0.07 -0.08 -0.04 1.69 1.64 1mr6A1 LYS 26 HD3 0.37 -0.07 -0.08 -0.04 1.68 1.86 1mr6A1 LYS 26 HE2 0.23 0.01 -0.35 -0.04 2.99 2.85 1mr6A1 LYS 26 HE3 0.13 -0.09 -0.29 -0.04 2.99 2.70 1mr6A1 ARG 27 H 0.19 0.72 0.02 -0.55 8.46 8.84 1mr6A1 ARG 27 HA 0.20 0.39 0.60 -0.75 4.34 4.78 1mr6A1 ARG 27 HB2 0.51 -0.01 -0.06 -0.04 1.90 2.30 1mr6A1 ARG 27 HB3 0.20 -0.12 -0.14 -0.04 1.80 1.70 1mr6A1 ARG 27 HG2 0.08 -0.11 -0.23 -0.04 1.67 1.37 1mr6A1 ARG 27 HG3 0.12 0.16 -0.96 -0.04 1.67 0.95 1mr6A1 ARG 27 HD2 0.11 0.04 -0.47 -0.04 3.22 2.86 1mr6A1 ARG 27 HD3 0.27 0.04 -0.22 -0.04 3.22 3.28 1mr6A1 SER 28 H 0.25 0.14 0.16 -0.55 8.46 8.46 1mr6A1 SER 28 HA -0.13 0.61 0.80 -0.75 4.49 5.01 1mr6A1 SER 28 HB2 -0.09 -0.06 -0.27 -0.04 3.95 3.49 1mr6A1 SER 28 HB3 0.03 0.07 -0.21 -0.04 3.93 3.78 1mr6A1 TRP 29 H -0.61 0.28 0.11 -0.55 7.97 7.20 1mr6A1 TRP 29 HA -0.01 0.10 0.75 -0.75 4.62 4.72 1mr6A1 TRP 29 HB2 -0.01 0.08 0.04 -0.04 3.23 3.30 1mr6A1 TRP 29 HB3 -0.00 0.01 -0.17 -0.04 3.23 3.03 1mr6A1 TRP 29 HD1 -0.01 0.19 -0.31 -0.04 7.22 7.05 1mr6A1 TRP 29 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.10 1mr6A1 TRP 29 HE3 0.01 -0.22 -0.58 -0.04 7.59 6.75 1mr6A1 TRP 29 HZ2 0.00 -0.03 0.01 -0.04 7.44 7.39 1mr6A1 TRP 29 HZ3 0.01 0.05 -0.07 -0.04 7.13 7.09 1mr6A1 TRP 29 HH2 0.01 -0.04 0.02 -0.04 7.19 7.14 1mr6A1 THR 30 H 0.12 0.13 0.14 -0.55 8.28 8.13 1mr6A1 THR 30 HA -0.12 0.30 0.38 -0.75 4.39 4.20 1mr6A1 THR 30 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 1mr6A1 THR 30 HG23 0.05 0.00 -0.01 -0.04 1.22 1.23 1mr6A1 ALA 31 H -0.04 0.25 0.08 -0.55 8.40 8.14 1mr6A1 ALA 31 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 1mr6A1 ALA 31 HB3 0.24 0.01 -0.12 -0.04 1.41 1.50 1mr6A1 VAL 32 H 0.03 0.14 0.07 -0.55 8.24 7.92 1mr6A1 VAL 32 HA -0.01 0.13 0.63 -0.75 4.13 4.13 1mr6A1 VAL 32 HB -0.00 -0.02 0.05 -0.04 2.12 2.11 1mr6A1 VAL 32 HG13 0.01 -0.01 0.14 -0.04 0.97 1.07 1mr6A1 VAL 32 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.75 1mr6A1 ARG 33 H 0.01 0.16 0.11 -0.55 8.46 8.18 1mr6A1 ARG 33 HA 0.03 0.21 0.84 -0.75 4.34 4.66 1mr6A1 ARG 33 HB2 0.03 -0.17 0.19 -0.04 1.90 1.90 1mr6A1 ARG 33 HB3 0.03 0.01 0.03 -0.04 1.80 1.84 1mr6A1 ARG 33 HG2 0.06 0.03 -0.15 -0.04 1.67 1.57 1mr6A1 ARG 33 HG3 0.07 0.08 -0.30 -0.04 1.67 1.48 1mr6A1 ARG 33 HD2 0.08 -0.02 0.01 -0.04 3.22 3.25 1mr6A1 ARG 33 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.23 1mr6A1 GLY 34 H 0.01 -0.02 0.11 -0.55 8.43 7.97 1mr6A1 GLY 34 HA2 0.01 0.28 0.94 -0.51 4.01 4.73 1mr6A1 GLY 34 HA3 0.01 -0.04 0.39 -0.51 4.01 3.85 1mr6A1 ASP 35 H -0.00 0.04 0.20 -0.55 8.40 8.09 1mr6A1 ASP 35 HA -0.01 0.24 0.80 -0.75 4.63 4.92 1mr6A1 ASP 35 HB2 0.00 -0.06 -0.11 -0.04 2.71 2.50 1mr6A1 ASP 35 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 1mr6A1 GLY 36 H -0.02 -0.20 0.13 -0.55 8.43 7.80 1mr6A1 GLY 36 HA2 -0.04 0.05 0.41 -0.51 4.01 3.91 1mr6A1 GLY 36 HA3 -0.05 0.01 0.41 -0.51 4.01 3.87 1mr6A1 PRO 37 HA -0.11 0.13 0.41 -0.51 4.44 4.37 1mr6A1 PRO 37 HB2 -0.35 -0.09 0.03 -0.04 2.28 1.83 1mr6A1 PRO 37 HB3 -0.19 0.03 0.08 -0.04 2.02 1.90 1mr6A1 PRO 37 HG2 -0.20 0.07 -0.15 -0.04 2.03 1.71 1mr6A1 PRO 37 HG3 -0.03 0.06 0.02 -0.04 2.03 2.04 1mr6A1 PRO 37 HD2 -0.11 0.09 0.13 -0.04 3.68 3.75 1mr6A1 PRO 37 HD3 -0.08 0.11 0.18 -0.04 3.65 3.81 1mr6A1 LYS 38 H -0.24 0.08 0.04 -0.55 8.42 7.74 1mr6A1 LYS 38 HA -0.12 0.18 0.71 -0.75 4.32 4.33 1mr6A1 LYS 38 HB2 -0.15 0.01 0.14 -0.04 1.87 1.83 1mr6A1 LYS 38 HB3 -0.14 -0.05 0.12 -0.04 1.79 1.69 1mr6A1 LYS 38 HG2 -0.07 -0.00 -0.01 -0.04 1.46 1.34 1mr6A1 LYS 38 HG3 -0.07 0.00 0.00 -0.04 1.46 1.35 1mr6A1 LYS 38 HD2 -0.08 -0.02 -0.08 -0.04 1.69 1.47 1mr6A1 LYS 38 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.56 1mr6A1 LYS 38 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1mr6A1 LYS 38 HE3 -0.05 0.08 -0.11 -0.04 2.99 2.86 1mr6A1 ARG 39 H -0.22 0.09 0.07 -0.55 8.46 7.84 1mr6A1 ARG 39 HA -0.28 0.15 0.12 -0.75 4.34 3.58 1mr6A1 ARG 39 HB2 -0.18 -0.03 0.11 -0.04 1.90 1.77 1mr6A1 ARG 39 HB3 -0.18 0.04 -0.10 -0.04 1.80 1.52 1mr6A1 ARG 39 HG2 -0.06 0.05 -0.24 -0.04 1.67 1.37 1mr6A1 ARG 39 HG3 -0.09 -0.04 -0.26 -0.04 1.67 1.23 1mr6A1 ARG 39 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.04 1mr6A1 ARG 39 HD3 -0.09 0.01 -0.02 -0.04 3.22 3.08 1mr6A1 GLU 40 H -0.86 0.76 0.29 -0.55 8.60 8.24 1mr6A1 GLU 40 HA -0.49 0.07 0.51 -0.75 4.29 3.62 1mr6A1 GLU 40 HB2 -2.99 -0.05 0.30 -0.04 2.09 -0.69 1mr6A1 GLU 40 HB3 -0.73 -0.01 0.12 -0.04 1.99 1.33 1mr6A1 GLU 40 HG2 -0.84 0.30 0.22 -0.04 2.34 1.97 1mr6A1 GLU 40 HG3 -0.39 -0.05 0.06 -0.04 2.34 1.92 1mr6A1 ILE 41 H -0.25 0.25 0.17 -0.55 8.25 7.87 1mr6A1 ILE 41 HA -0.07 0.24 0.45 -0.75 4.18 4.05 1mr6A1 ILE 41 HB 0.06 0.04 0.14 -0.04 1.89 2.09 1mr6A1 ILE 41 HG12 0.08 -0.07 0.01 -0.04 1.49 1.48 1mr6A1 ILE 41 HG13 -0.07 0.02 0.10 -0.04 1.21 1.22 1mr6A1 ILE 41 HG23 -0.03 -0.05 -0.12 -0.04 0.93 0.69 1mr6A1 ILE 41 HD13 0.04 0.02 -0.21 -0.04 0.88 0.70 1mr6A1 ARG 42 H -0.20 0.28 -0.36 -0.55 8.46 7.63 1mr6A1 ARG 42 HA 0.07 0.02 0.34 -0.75 4.34 4.01 1mr6A1 ARG 42 HB2 0.46 -0.03 0.12 -0.04 1.90 2.40 1mr6A1 ARG 42 HB3 0.37 -0.06 0.00 -0.04 1.80 2.07 1mr6A1 ARG 42 HG2 0.20 -0.06 0.03 -0.04 1.67 1.80 1mr6A1 ARG 42 HG3 0.13 0.11 0.16 -0.04 1.67 2.03 1mr6A1 ARG 42 HD2 0.10 -0.00 0.06 -0.04 3.22 3.33 1mr6A1 ARG 42 HD3 0.09 0.06 0.11 -0.04 3.22 3.43 1mr6A1 ARG 43 H 0.08 0.11 0.23 -0.55 8.46 8.32 1mr6A1 ARG 43 HA 0.05 0.18 0.90 -0.75 4.34 4.72 1mr6A1 ARG 43 HB2 0.04 0.03 0.05 -0.04 1.90 1.99 1mr6A1 ARG 43 HB3 0.01 -0.10 0.34 -0.04 1.80 2.01 1mr6A1 ARG 43 HG2 -0.01 0.04 0.26 -0.04 1.67 1.93 1mr6A1 ARG 43 HG3 0.06 0.03 0.37 -0.04 1.67 2.08 1mr6A1 ARG 43 HD2 0.07 0.02 -0.10 -0.04 3.22 3.18 1mr6A1 ARG 43 HD3 0.06 0.16 -0.03 -0.04 3.22 3.37 1mr6A1 GLU 44 H -0.01 0.48 0.34 -0.55 8.60 8.86 1mr6A1 GLU 44 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1mr6A1 GLU 44 HB2 0.03 0.01 -0.63 -0.04 2.09 1.46 1mr6A1 GLU 44 HB3 0.00 -0.02 -0.17 -0.04 1.99 1.76 1mr6A1 GLU 44 HG2 0.02 0.00 0.24 -0.04 2.34 2.55 1mr6A1 GLU 44 HG3 0.03 -0.02 0.12 -0.04 2.34 2.43 1mr6A1 CYS 45 H -0.01 0.12 0.15 -0.55 8.50 8.21 1mr6A1 CYS 45 HA -0.04 0.38 0.98 -0.75 4.58 5.15 1mr6A1 CYS 45 HB2 -0.01 -0.07 0.08 -0.04 2.97 2.92 1mr6A1 CYS 45 HB3 -0.02 0.04 0.11 -0.04 2.97 3.05 1mr6A1 ALA 46 H -0.03 0.40 -0.03 -0.55 8.40 8.20 1mr6A1 ALA 46 HA -0.01 0.11 0.44 -0.75 4.34 4.12 1mr6A1 ALA 46 HB3 -0.01 -0.03 -0.30 -0.04 1.41 1.03 1mr6A1 ALA 47 H -0.01 0.15 0.05 -0.55 8.40 8.04 1mr6A1 ALA 47 HA -0.01 0.13 0.46 -0.75 4.34 4.17 1mr6A1 ALA 47 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 1mr6A1 THR 48 H -0.01 -0.01 0.05 -0.55 8.28 7.77 1mr6A1 THR 48 HA -0.01 0.22 0.83 -0.75 4.39 4.67 1mr6A1 THR 48 HB 0.00 0.05 -0.11 -0.04 4.32 4.22 1mr6A1 THR 48 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1mr6A1 CYS 49 H -0.01 0.10 0.14 -0.55 8.50 8.18 1mr6A1 CYS 49 HA -0.02 0.11 0.19 -0.75 4.58 4.11 1mr6A1 CYS 49 HB2 0.01 -0.10 -0.53 -0.04 2.97 2.30 1mr6A1 CYS 49 HB3 0.01 0.03 -0.03 -0.04 2.97 2.95 1mr6A1 PRO 50 HA -0.00 0.11 0.29 -0.51 4.44 4.32 1mr6A1 PRO 50 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.21 1mr6A1 PRO 50 HB3 0.01 0.08 -0.03 -0.04 2.02 2.04 1mr6A1 PRO 50 HG2 0.03 -0.04 -0.12 -0.04 2.03 1.85 1mr6A1 PRO 50 HG3 0.04 0.12 -0.21 -0.04 2.03 1.94 1mr6A1 PRO 50 HD2 0.02 0.10 0.09 -0.04 3.68 3.85 1mr6A1 PRO 50 HD3 0.01 0.18 -0.05 -0.04 3.65 3.74 1mr6A1 PRO 51 HA -0.01 0.15 0.38 -0.51 4.44 4.45 1mr6A1 PRO 51 HB2 -0.02 0.01 0.11 -0.04 2.28 2.33 1mr6A1 PRO 51 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1mr6A1 PRO 51 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.95 1mr6A1 PRO 51 HG3 -0.02 0.04 0.04 -0.04 2.03 2.06 1mr6A1 PRO 51 HD2 -0.02 0.10 0.10 -0.04 3.68 3.82 1mr6A1 PRO 51 HD3 -0.01 0.14 0.15 -0.04 3.65 3.88 1mr6A1 SER 52 H -0.01 0.06 -1.10 -0.55 8.46 6.86 1mr6A1 SER 52 HA -0.04 0.02 0.32 -0.75 4.49 4.03 1mr6A1 SER 52 HB2 0.01 0.07 -0.09 -0.04 3.95 3.90 1mr6A1 SER 52 HB3 -0.00 -0.12 0.00 -0.04 3.93 3.77 1mr6A1 LYS 53 H -0.02 0.07 0.15 -0.55 8.42 8.06 1mr6A1 LYS 53 HA -0.01 0.29 0.76 -0.75 4.32 4.61 1mr6A1 LYS 53 HB2 -0.02 0.06 0.10 -0.04 1.87 1.96 1mr6A1 LYS 53 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.77 1mr6A1 LYS 53 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.49 1mr6A1 LYS 53 HG3 -0.00 0.05 0.16 -0.04 1.46 1.63 1mr6A1 LYS 53 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 1mr6A1 LYS 53 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1mr6A1 LYS 53 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 1mr6A1 LYS 53 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1mr6A1 LEU 54 H 0.01 0.04 -0.44 -0.55 8.37 7.43 1mr6A1 LEU 54 HA 0.03 0.11 0.34 -0.75 4.35 4.07 1mr6A1 LEU 54 HB2 0.01 0.08 -0.40 -0.04 1.64 1.29 1mr6A1 LEU 54 HB3 0.02 0.01 0.14 -0.04 1.64 1.76 1mr6A1 LEU 54 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 1mr6A1 LEU 54 HD13 0.04 0.00 0.16 -0.04 0.93 1.09 1mr6A1 LEU 54 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 1mr6A1 GLY 55 H -0.00 -0.05 -0.70 -0.55 8.43 7.13 1mr6A1 GLY 55 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 1mr6A1 GLY 55 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 1mr6A1 LEU 56 H 0.01 -0.20 -0.46 -0.55 8.37 7.18 1mr6A1 LEU 56 HA 0.10 0.23 0.67 -0.75 4.35 4.59 1mr6A1 LEU 56 HB2 -0.04 -0.10 -0.05 -0.04 1.64 1.41 1mr6A1 LEU 56 HB3 0.07 -0.01 -0.19 -0.04 1.64 1.47 1mr6A1 LEU 56 HG 0.38 0.00 -0.16 -0.04 1.64 1.82 1mr6A1 LEU 56 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 1mr6A1 LEU 56 HD23 -0.17 0.01 -0.19 -0.04 0.89 0.49 1mr6A1 THR 57 H 0.16 0.34 0.20 -0.55 8.28 8.43 1mr6A1 THR 57 HA 0.07 0.15 0.55 -0.75 4.39 4.41 1mr6A1 THR 57 HB 0.10 -0.13 0.24 -0.04 4.32 4.49 1mr6A1 THR 57 HG23 0.05 0.02 -0.13 -0.04 1.22 1.13 1mr6A1 VAL 58 H 0.08 0.22 0.27 -0.55 8.24 8.26 1mr6A1 VAL 58 HA 0.12 0.46 0.79 -0.75 4.13 4.75 1mr6A1 VAL 58 HB 0.08 -0.02 -0.06 -0.04 2.12 2.07 1mr6A1 VAL 58 HG13 0.05 -0.04 0.00 -0.04 0.97 0.94 1mr6A1 VAL 58 HG23 0.05 0.02 0.00 -0.04 0.95 0.98 1mr6A1 PHE 59 H 0.14 0.31 0.28 -0.55 8.34 8.52 1mr6A1 PHE 59 HA 0.02 0.10 0.82 -0.75 4.62 4.81 1mr6A1 PHE 59 HB2 0.03 0.03 -0.15 -0.04 3.15 3.02 1mr6A1 PHE 59 HB3 0.03 -0.01 0.04 -0.04 3.06 3.08 1mr6A1 PHE 59 HD2 0.02 -0.03 0.01 -0.04 7.28 7.25 1mr6A1 PHE 59 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 1mr6A1 PHE 59 HZ 0.00 -0.05 -0.12 -0.04 7.32 7.12 1mr6A1 CYS 60 H 0.14 0.10 0.12 -0.55 8.50 8.32 1mr6A1 CYS 60 HA -0.30 0.38 0.90 -0.75 4.58 4.80 1mr6A1 CYS 60 HB2 -0.03 -0.15 0.09 -0.04 2.97 2.84 1mr6A1 CYS 60 HB3 -0.08 0.35 0.38 -0.04 2.97 3.59 1mr6A1 CYS 61 H -0.16 0.31 0.32 -0.55 8.50 8.42 1mr6A1 CYS 61 HA -0.03 0.07 0.67 -0.75 4.58 4.54 1mr6A1 CYS 61 HB2 -0.30 -0.13 -0.04 -0.04 2.97 2.47 1mr6A1 CYS 61 HB3 -0.10 0.08 0.01 -0.04 2.97 2.92 1mr6A1 THR 62 H -0.00 0.15 0.10 -0.55 8.28 7.98 1mr6A1 THR 62 HA -0.02 0.25 0.87 -0.75 4.39 4.73 1mr6A1 THR 62 HB -0.00 0.02 0.26 -0.04 4.32 4.55 1mr6A1 THR 62 HG23 -0.00 0.03 0.06 -0.04 1.22 1.26 1mr6A1 THR 63 H -0.04 0.46 -0.14 -0.55 8.28 8.02 1mr6A1 THR 63 HA -0.01 0.04 0.45 -0.75 4.39 4.11 1mr6A1 THR 63 HB 0.01 0.12 -0.01 -0.04 4.32 4.39 1mr6A1 THR 63 HG23 -0.00 -0.01 -0.25 -0.04 1.22 0.92 1mr6A1 ASP 64 H -0.00 0.03 0.10 -0.55 8.40 7.97 1mr6A1 ASP 64 HA -0.02 0.04 0.42 -0.75 4.63 4.32 1mr6A1 ASP 64 HB2 -0.00 -0.11 0.11 -0.04 2.71 2.67 1mr6A1 ASP 64 HB3 -0.00 -0.01 0.12 -0.04 2.70 2.76 1mr6A1 ASN 65 H -0.02 -0.09 -0.08 -0.55 8.53 7.79 1mr6A1 ASN 65 HA -0.07 -0.34 0.29 -0.75 4.76 3.88 1mr6A1 ASN 65 HB2 0.02 0.20 0.02 -0.04 2.88 3.07 1mr6A1 ASN 65 HB3 -0.01 -0.09 0.09 -0.04 2.79 2.74 1mr6A1 ASN 65 HD21 0.04 0.11 -0.04 -0.04 7.03 7.10 1mr6A1 ASN 65 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1mr6A1 CYS 66 H -0.17 -0.03 0.13 -0.55 8.50 7.89 1mr6A1 CYS 66 HA -0.15 0.18 0.90 -0.75 4.58 4.76 1mr6A1 CYS 66 HB2 -0.06 0.14 -0.06 -0.04 2.97 2.95 1mr6A1 CYS 66 HB3 -0.17 -0.13 0.17 -0.04 2.97 2.80 1mr6A1 ASN 67 H -0.30 0.08 0.07 -0.55 8.53 7.83 1mr6A1 ASN 67 HA 0.20 -0.04 0.34 -0.75 4.76 4.51 1mr6A1 ASN 67 HB2 -0.23 0.11 0.17 -0.04 2.88 2.89 1mr6A1 ASN 67 HB3 -0.16 0.02 -0.03 -0.04 2.79 2.59 1mr6A1 ASN 67 HD21 -0.46 0.00 -0.24 -0.04 7.03 6.29 1mr6A1 ASN 67 HD22 -0.73 -0.21 -0.46 -0.04 7.74 6.29 1mr6A1 HIS 68 H 0.02 0.13 0.17 -0.55 8.41 8.18 1mr6A1 HIS 68 HA 0.05 0.20 0.27 -0.75 4.63 4.39 1mr6A1 HIS 68 HB2 0.08 -0.05 -0.06 -0.04 3.26 3.19 1mr6A1 HIS 68 HB3 0.05 -0.10 -0.33 -0.04 3.20 2.77 1mr6A1 HIS 68 HD2 0.10 -0.12 0.04 -0.04 6.97 6.95 1mr6A1 HIS 68 HE1 0.03 0.03 -0.03 -0.04 7.75 7.73