============================================================================= 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 27 1.000 1.894 0.356 -1.444 -99.200 -91.000 HIS 54 0.900 7.392 1.358 -16.115 -99.200 -91.000 TYR 60 0.840 0.995 7.061 -8.837 -99.200 -91.000 HIS 63 0.900 2.271 12.765 2.225 -99.200 -91.000 TYR 71 0.840 -10.108 -3.030 -7.044 -99.200 -91.000 TYR 72 0.840 -5.963 -9.587 -4.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m94A12 MET 1 H 0.02 0.00 0.03 -0.55 8.47 7.96 1m94A12 MET 1 HA 0.01 -0.14 0.02 -0.75 4.52 3.66 1m94A12 MET 1 HB2 -0.00 -0.01 -0.02 -0.04 2.15 2.08 1m94A12 MET 1 HB3 -0.00 0.02 -0.19 -0.04 2.03 1.82 1m94A12 MET 1 HG2 -0.02 0.01 -0.27 -0.04 2.63 2.32 1m94A12 MET 1 HG3 -0.01 -0.10 -0.17 -0.04 2.56 2.24 1m94A12 MET 1 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.95 1m94A12 ILE 2 H 0.01 0.61 0.19 -0.55 8.25 8.51 1m94A12 ILE 2 HA 0.03 0.18 0.92 -0.75 4.18 4.56 1m94A12 ILE 2 HB 0.06 0.02 -0.21 -0.04 1.89 1.72 1m94A12 ILE 2 HG12 0.04 -0.17 -0.04 -0.04 1.49 1.28 1m94A12 ILE 2 HG13 0.04 -0.00 -0.02 -0.04 1.21 1.18 1m94A12 ILE 2 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 1m94A12 ILE 2 HD13 0.07 0.06 -0.47 -0.04 0.88 0.50 1m94A12 GLU 3 H 0.03 0.03 0.26 -0.55 8.60 8.37 1m94A12 GLU 3 HA -0.00 0.20 0.86 -0.75 4.29 4.58 1m94A12 GLU 3 HB2 0.02 -0.11 0.17 -0.04 2.09 2.13 1m94A12 GLU 3 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 1m94A12 GLU 3 HG2 0.00 0.05 -0.04 -0.04 2.34 2.31 1m94A12 GLU 3 HG3 -0.00 0.04 -0.14 -0.04 2.34 2.19 1m94A12 VAL 4 H 0.01 0.35 0.29 -0.55 8.24 8.34 1m94A12 VAL 4 HA 0.09 0.19 0.90 -0.75 4.13 4.55 1m94A12 VAL 4 HB 0.19 -0.03 -0.05 -0.04 2.12 2.19 1m94A12 VAL 4 HG13 0.26 0.02 -0.16 -0.04 0.97 1.04 1m94A12 VAL 4 HG23 0.19 0.02 -0.35 -0.04 0.95 0.78 1m94A12 VAL 5 H 0.08 0.53 0.20 -0.55 8.24 8.50 1m94A12 VAL 5 HA 0.05 0.26 0.99 -0.75 4.13 4.67 1m94A12 VAL 5 HB 0.03 -0.02 0.17 -0.04 2.12 2.25 1m94A12 VAL 5 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 1m94A12 VAL 5 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 1m94A12 VAL 6 H 0.06 0.71 0.23 -0.55 8.24 8.70 1m94A12 VAL 6 HA 0.03 0.24 0.73 -0.75 4.13 4.38 1m94A12 VAL 6 HB 0.05 -0.06 -0.06 -0.04 2.12 2.01 1m94A12 VAL 6 HG13 0.06 -0.02 -0.40 -0.04 0.97 0.57 1m94A12 VAL 6 HG23 0.20 0.02 -0.16 -0.04 0.95 0.97 1m94A12 ASN 7 H -0.02 0.73 0.33 -0.55 8.53 9.03 1m94A12 ASN 7 HA -0.04 0.19 0.97 -0.75 4.76 5.13 1m94A12 ASN 7 HB2 -0.02 0.08 0.18 -0.04 2.88 3.08 1m94A12 ASN 7 HB3 -0.04 -0.01 -0.10 -0.04 2.79 2.59 1m94A12 ASN 7 HD21 0.00 0.08 -0.14 -0.04 7.03 6.94 1m94A12 ASN 7 HD22 0.00 -0.01 -0.15 -0.04 7.74 7.54 1m94A12 ASP 8 H -0.10 0.47 0.23 -0.55 8.40 8.46 1m94A12 ASP 8 HA -0.40 0.37 0.71 -0.75 4.63 4.55 1m94A12 ASP 8 HB2 -0.11 -0.03 0.16 -0.04 2.71 2.68 1m94A12 ASP 8 HB3 -0.22 -0.02 0.05 -0.04 2.70 2.48 1m94A12 ARG 9 H -0.12 -0.04 0.08 -0.55 8.46 7.83 1m94A12 ARG 9 HA -0.12 0.24 0.85 -0.75 4.34 4.57 1m94A12 ARG 9 HB2 -0.08 -0.09 0.11 -0.04 1.90 1.80 1m94A12 ARG 9 HB3 -0.04 0.04 0.04 -0.04 1.80 1.79 1m94A12 ARG 9 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 1m94A12 ARG 9 HG3 -0.16 0.17 0.09 -0.04 1.67 1.72 1m94A12 ARG 9 HD2 -0.20 -0.15 -0.24 -0.04 3.22 2.59 1m94A12 ARG 9 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1m94A12 LEU 10 H -0.04 0.12 0.12 -0.55 8.37 8.02 1m94A12 LEU 10 HA -0.02 0.10 0.58 -0.75 4.35 4.25 1m94A12 LEU 10 HB2 -0.01 0.02 -0.30 -0.04 1.64 1.30 1m94A12 LEU 10 HB3 -0.01 0.00 0.08 -0.04 1.64 1.67 1m94A12 LEU 10 HG -0.01 -0.02 0.14 -0.04 1.64 1.71 1m94A12 LEU 10 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 1m94A12 LEU 10 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1m94A12 GLY 11 H -0.01 0.21 0.04 -0.55 8.43 8.11 1m94A12 GLY 11 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 1m94A12 GLY 11 HA3 -0.01 0.21 0.73 -0.51 4.01 4.44 1m94A12 LYS 12 H -0.02 -0.03 -0.46 -0.55 8.42 7.35 1m94A12 LYS 12 HA -0.00 0.23 0.84 -0.75 4.32 4.63 1m94A12 LYS 12 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1m94A12 LYS 12 HB3 -0.02 -0.10 0.07 -0.04 1.79 1.70 1m94A12 LYS 12 HG2 0.01 0.07 0.03 -0.04 1.46 1.52 1m94A12 LYS 12 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1m94A12 LYS 12 HD2 0.01 0.03 -0.12 -0.04 1.69 1.58 1m94A12 LYS 12 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 1m94A12 LYS 12 HE2 0.08 0.05 -0.06 -0.04 2.99 3.02 1m94A12 LYS 12 HE3 0.06 -0.05 -0.05 -0.04 2.99 2.90 1m94A12 LYS 13 H 0.00 0.31 0.19 -0.55 8.42 8.37 1m94A12 LYS 13 HA -0.01 0.30 0.89 -0.75 4.32 4.74 1m94A12 LYS 13 HB2 0.00 0.00 -0.17 -0.04 1.87 1.67 1m94A12 LYS 13 HB3 -0.01 -0.05 -0.33 -0.04 1.79 1.37 1m94A12 LYS 13 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1m94A12 LYS 13 HG3 0.01 0.00 -0.26 -0.04 1.46 1.17 1m94A12 LYS 13 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 1m94A12 LYS 13 HD3 0.00 -0.02 -0.16 -0.04 1.68 1.46 1m94A12 LYS 13 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1m94A12 LYS 13 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 1m94A12 VAL 14 H 0.02 0.56 0.28 -0.55 8.24 8.55 1m94A12 VAL 14 HA 0.01 0.19 0.94 -0.75 4.13 4.52 1m94A12 VAL 14 HB 0.04 -0.06 0.01 -0.04 2.12 2.08 1m94A12 VAL 14 HG13 0.02 0.03 -0.03 -0.04 0.97 0.94 1m94A12 VAL 14 HG23 0.04 0.01 -0.21 -0.04 0.95 0.76 1m94A12 ARG 15 H 0.00 0.19 0.17 -0.55 8.46 8.27 1m94A12 ARG 15 HA 0.01 0.33 0.98 -0.75 4.34 4.90 1m94A12 ARG 15 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 1m94A12 ARG 15 HB3 -0.01 -0.00 0.12 -0.04 1.80 1.87 1m94A12 ARG 15 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 1m94A12 ARG 15 HG3 -0.01 0.02 0.05 -0.04 1.67 1.70 1m94A12 ARG 15 HD2 0.01 0.05 -0.05 -0.04 3.22 3.19 1m94A12 ARG 15 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 1m94A12 VAL 16 H -0.03 0.54 0.28 -0.55 8.24 8.48 1m94A12 VAL 16 HA -0.11 0.15 0.78 -0.75 4.13 4.19 1m94A12 VAL 16 HB -0.15 0.04 -0.30 -0.04 2.12 1.67 1m94A12 VAL 16 HG13 -0.34 0.01 -0.13 -0.04 0.97 0.47 1m94A12 VAL 16 HG23 -0.45 0.03 -0.23 -0.04 0.95 0.26 1m94A12 LYS 17 H -0.11 0.19 0.12 -0.55 8.42 8.07 1m94A12 LYS 17 HA -0.07 0.32 1.10 -0.75 4.32 4.91 1m94A12 LYS 17 HB2 -0.03 0.03 -0.06 -0.04 1.87 1.77 1m94A12 LYS 17 HB3 -0.04 -0.05 -0.04 -0.04 1.79 1.63 1m94A12 LYS 17 HG2 -0.07 -0.05 0.19 -0.04 1.46 1.49 1m94A12 LYS 17 HG3 -0.04 -0.02 -0.09 -0.04 1.46 1.27 1m94A12 LYS 17 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 1m94A12 LYS 17 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 1m94A12 LYS 17 HE2 -0.05 -0.02 0.05 -0.04 2.99 2.93 1m94A12 LYS 17 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 1m94A12 CYS 18 H -0.04 0.60 0.28 -0.55 8.50 8.79 1m94A12 CYS 18 HA -0.05 0.10 0.55 -0.75 4.58 4.42 1m94A12 CYS 18 HB2 -0.02 -0.07 -0.00 -0.04 2.97 2.83 1m94A12 CYS 18 HB3 -0.18 0.11 -0.27 -0.04 2.97 2.58 1m94A12 LEU 19 H 0.00 0.15 0.14 -0.55 8.37 8.11 1m94A12 LEU 19 HA 0.02 0.09 0.72 -0.75 4.35 4.42 1m94A12 LEU 19 HB2 0.01 0.06 0.17 -0.04 1.64 1.83 1m94A12 LEU 19 HB3 0.01 -0.17 0.04 -0.04 1.64 1.49 1m94A12 LEU 19 HG 0.01 0.02 0.05 -0.04 1.64 1.68 1m94A12 LEU 19 HD13 0.00 0.04 0.02 -0.04 0.93 0.95 1m94A12 LEU 19 HD23 0.01 -0.01 0.07 -0.04 0.89 0.92 1m94A12 ALA 20 H 0.02 0.18 0.16 -0.55 8.40 8.22 1m94A12 ALA 20 HA 0.02 0.15 0.33 -0.75 4.34 4.08 1m94A12 ALA 20 HB3 -0.01 0.05 0.09 -0.04 1.41 1.49 1m94A12 GLU 21 H 0.02 -0.01 -0.33 -0.55 8.60 7.72 1m94A12 GLU 21 HA 0.01 0.09 0.50 -0.75 4.29 4.13 1m94A12 GLU 21 HB2 0.01 0.05 0.06 -0.04 2.09 2.16 1m94A12 GLU 21 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1m94A12 GLU 21 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1m94A12 GLU 21 HG3 0.01 -0.18 -0.03 -0.04 2.34 2.10 1m94A12 ASP 22 H 0.03 0.16 -0.37 -0.55 8.40 7.67 1m94A12 ASP 22 HA 0.03 0.05 0.46 -0.75 4.63 4.42 1m94A12 ASP 22 HB2 0.04 0.24 0.14 -0.04 2.71 3.09 1m94A12 ASP 22 HB3 0.05 0.00 0.05 -0.04 2.70 2.77 1m94A12 SER 23 H 0.04 0.06 0.20 -0.55 8.46 8.21 1m94A12 SER 23 HA 0.06 0.07 0.86 -0.75 4.49 4.72 1m94A12 SER 23 HB2 0.04 0.32 0.14 -0.04 3.95 4.40 1m94A12 SER 23 HB3 0.03 0.06 0.03 -0.04 3.93 4.00 1m94A12 VAL 24 H 0.10 0.67 0.22 -0.55 8.24 8.68 1m94A12 VAL 24 HA 0.11 0.07 0.30 -0.75 4.13 3.86 1m94A12 VAL 24 HB 0.05 -0.03 -0.65 -0.04 2.12 1.46 1m94A12 VAL 24 HG13 -0.07 0.04 -0.28 -0.04 0.97 0.61 1m94A12 VAL 24 HG23 0.11 0.03 -0.12 -0.04 0.95 0.94 1m94A12 GLY 25 H 0.03 0.20 -0.16 -0.55 8.43 7.95 1m94A12 GLY 25 HA2 0.02 0.09 0.38 -0.51 4.01 3.99 1m94A12 GLY 25 HA3 -0.00 0.11 0.30 -0.51 4.01 3.90 1m94A12 ASP 26 H 0.05 0.14 -0.28 -0.55 8.40 7.77 1m94A12 ASP 26 HA 0.02 0.07 0.43 -0.75 4.63 4.40 1m94A12 ASP 26 HB2 0.06 0.15 0.09 -0.04 2.71 2.97 1m94A12 ASP 26 HB3 0.01 0.02 0.04 -0.04 2.70 2.74 1m94A12 PHE 27 H 0.19 0.33 -0.32 -0.55 8.34 7.99 1m94A12 PHE 27 HA 0.00 0.03 0.26 -0.75 4.62 4.15 1m94A12 PHE 27 HB2 0.01 0.02 0.00 -0.04 3.15 3.14 1m94A12 PHE 27 HB3 -0.00 0.12 0.02 -0.04 3.06 3.16 1m94A12 PHE 27 HD2 0.00 -0.01 -0.29 -0.04 7.28 6.94 1m94A12 PHE 27 HE2 -0.01 0.02 -0.20 -0.04 7.38 7.15 1m94A12 PHE 27 HZ -0.01 -0.00 -0.23 -0.04 7.32 7.05 1m94A12 LYS 28 H 0.18 0.54 -0.27 -0.55 8.42 8.31 1m94A12 LYS 28 HA 0.16 0.03 0.35 -0.75 4.32 4.11 1m94A12 LYS 28 HB2 0.07 0.14 0.12 -0.04 1.87 2.16 1m94A12 LYS 28 HB3 0.07 -0.08 -0.09 -0.04 1.79 1.65 1m94A12 LYS 28 HG2 0.09 -0.04 -0.10 -0.04 1.46 1.37 1m94A12 LYS 28 HG3 0.12 0.05 -0.06 -0.04 1.46 1.53 1m94A12 LYS 28 HD2 0.04 -0.06 -0.12 -0.04 1.69 1.51 1m94A12 LYS 28 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 1m94A12 LYS 28 HE2 0.02 0.33 -0.03 -0.04 2.99 3.27 1m94A12 LYS 28 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.79 1m94A12 LYS 29 H 0.05 0.45 -0.20 -0.55 8.42 8.16 1m94A12 LYS 29 HA 0.01 -0.02 0.41 -0.75 4.32 3.97 1m94A12 LYS 29 HB2 0.00 0.09 0.24 -0.04 1.87 2.16 1m94A12 LYS 29 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.77 1m94A12 LYS 29 HG2 0.01 -0.02 0.07 -0.04 1.46 1.47 1m94A12 LYS 29 HG3 0.02 0.16 0.10 -0.04 1.46 1.69 1m94A12 LYS 29 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1m94A12 LYS 29 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1m94A12 LYS 29 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1m94A12 LYS 29 HE3 0.01 0.06 -0.19 -0.04 2.99 2.82 1m94A12 VAL 30 H -0.04 0.60 -0.12 -0.55 8.24 8.13 1m94A12 VAL 30 HA -0.05 0.05 0.44 -0.75 4.13 3.82 1m94A12 VAL 30 HB -0.22 0.06 0.04 -0.04 2.12 1.96 1m94A12 VAL 30 HG13 -0.11 -0.02 0.05 -0.04 0.97 0.85 1m94A12 VAL 30 HG23 -0.08 0.01 0.03 -0.04 0.95 0.86 1m94A12 LEU 31 H -0.04 0.43 -0.32 -0.55 8.37 7.89 1m94A12 LEU 31 HA -0.02 0.04 0.35 -0.75 4.35 3.97 1m94A12 LEU 31 HB2 0.09 0.22 0.16 -0.04 1.64 2.08 1m94A12 LEU 31 HB3 0.08 -0.05 -0.05 -0.04 1.64 1.59 1m94A12 LEU 31 HG 0.16 -0.01 -0.10 -0.04 1.64 1.65 1m94A12 LEU 31 HD13 0.07 -0.02 -0.06 -0.04 0.93 0.88 1m94A12 LEU 31 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 1m94A12 SER 32 H 0.02 0.60 -0.25 -0.55 8.46 8.29 1m94A12 SER 32 HA 0.02 -0.45 0.53 -0.75 4.49 3.84 1m94A12 SER 32 HB2 0.02 0.04 0.19 -0.04 3.95 4.16 1m94A12 SER 32 HB3 0.01 0.29 0.11 -0.04 3.93 4.29 1m94A12 LEU 33 H -0.01 0.35 -0.47 -0.55 8.37 7.69 1m94A12 LEU 33 HA -0.01 0.04 0.41 -0.75 4.35 4.03 1m94A12 LEU 33 HB2 -0.03 0.24 0.19 -0.04 1.64 2.00 1m94A12 LEU 33 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1m94A12 LEU 33 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 1m94A12 LEU 33 HD13 -0.02 0.02 0.04 -0.04 0.93 0.92 1m94A12 LEU 33 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 1m94A12 GLN 34 H -0.01 0.27 -0.22 -0.55 8.47 7.97 1m94A12 GLN 34 HA -0.01 0.08 0.60 -0.75 4.36 4.28 1m94A12 GLN 34 HB2 -0.00 0.04 0.19 -0.04 2.15 2.34 1m94A12 GLN 34 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 1m94A12 GLN 34 HG2 -0.02 0.04 0.11 -0.04 2.40 2.50 1m94A12 GLN 34 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.34 1m94A12 GLN 34 HE21 -0.04 -0.05 -0.07 -0.04 6.97 6.77 1m94A12 GLN 34 HE22 -0.09 -0.14 -0.27 -0.04 7.69 7.15 1m94A12 ILE 35 H 0.01 0.33 0.06 -0.55 8.25 8.10 1m94A12 ILE 35 HA 0.00 0.22 0.89 -0.75 4.18 4.54 1m94A12 ILE 35 HB 0.01 0.01 -0.07 -0.04 1.89 1.80 1m94A12 ILE 35 HG12 0.05 0.22 0.02 -0.04 1.49 1.74 1m94A12 ILE 35 HG13 0.03 -0.14 -0.10 -0.04 1.21 0.96 1m94A12 ILE 35 HG23 0.05 0.02 -0.15 -0.04 0.93 0.81 1m94A12 ILE 35 HD13 0.18 -0.01 -0.14 -0.04 0.88 0.87 1m94A12 GLY 36 H 0.01 -0.12 0.19 -0.55 8.43 7.97 1m94A12 GLY 36 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 1m94A12 GLY 36 HA3 -0.02 0.21 0.85 -0.51 4.01 4.55 1m94A12 THR 37 H 0.02 -0.08 0.19 -0.55 8.28 7.85 1m94A12 THR 37 HA -0.03 0.26 0.84 -0.75 4.39 4.71 1m94A12 THR 37 HB 0.09 0.00 -0.12 -0.04 4.32 4.25 1m94A12 THR 37 HG23 -0.08 0.04 -0.10 -0.04 1.22 1.05 1m94A12 GLN 38 H 0.02 -0.13 0.10 -0.55 8.47 7.92 1m94A12 GLN 38 HA 0.02 0.07 0.35 -0.75 4.36 4.04 1m94A12 GLN 38 HB2 0.01 0.18 0.14 -0.04 2.15 2.43 1m94A12 GLN 38 HB3 0.01 0.03 0.01 -0.04 2.02 2.02 1m94A12 GLN 38 HG2 0.00 -0.13 -0.47 -0.04 2.40 1.76 1m94A12 GLN 38 HG3 0.00 0.07 -0.25 -0.04 2.39 2.17 1m94A12 GLN 38 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 1m94A12 GLN 38 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1m94A12 PRO 39 HA 0.04 0.05 0.40 -0.51 4.44 4.42 1m94A12 PRO 39 HB2 0.01 0.03 0.23 -0.04 2.28 2.51 1m94A12 PRO 39 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1m94A12 PRO 39 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 1m94A12 PRO 39 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 1m94A12 PRO 39 HD2 0.01 0.16 0.11 -0.04 3.68 3.92 1m94A12 PRO 39 HD3 0.02 0.11 0.13 -0.04 3.65 3.87 1m94A12 ASN 40 H 0.04 0.40 0.12 -0.55 8.53 8.55 1m94A12 ASN 40 HA 0.03 0.08 0.53 -0.75 4.76 4.65 1m94A12 ASN 40 HB2 0.02 -0.03 -0.45 -0.04 2.88 2.38 1m94A12 ASN 40 HB3 0.02 0.04 -0.07 -0.04 2.79 2.74 1m94A12 ASN 40 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.95 1m94A12 ASN 40 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1m94A12 LYS 41 H 0.04 0.36 0.15 -0.55 8.42 8.41 1m94A12 LYS 41 HA 0.06 0.14 0.77 -0.75 4.32 4.54 1m94A12 LYS 41 HB2 0.03 0.04 0.12 -0.04 1.87 2.03 1m94A12 LYS 41 HB3 0.06 0.04 0.12 -0.04 1.79 1.97 1m94A12 LYS 41 HG2 0.07 -0.08 0.15 -0.04 1.46 1.56 1m94A12 LYS 41 HG3 0.03 0.03 0.03 -0.04 1.46 1.52 1m94A12 LYS 41 HD2 0.02 0.04 0.05 -0.04 1.69 1.76 1m94A12 LYS 41 HD3 0.11 -0.08 -0.03 -0.04 1.68 1.64 1m94A12 LYS 41 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1m94A12 LYS 41 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1m94A12 ILE 42 H 0.07 -0.03 -0.19 -0.55 8.25 7.55 1m94A12 ILE 42 HA 0.16 0.23 0.85 -0.75 4.18 4.67 1m94A12 ILE 42 HB 0.08 -0.08 0.06 -0.04 1.89 1.90 1m94A12 ILE 42 HG12 0.16 0.02 -0.12 -0.04 1.49 1.51 1m94A12 ILE 42 HG13 0.10 0.12 -0.15 -0.04 1.21 1.23 1m94A12 ILE 42 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 1m94A12 ILE 42 HD13 0.08 -0.10 -0.16 -0.04 0.88 0.66 1m94A12 VAL 43 H 0.04 0.59 0.27 -0.55 8.24 8.59 1m94A12 VAL 43 HA 0.00 0.14 0.88 -0.75 4.13 4.40 1m94A12 VAL 43 HB 0.08 -0.03 0.03 -0.04 2.12 2.15 1m94A12 VAL 43 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.73 1m94A12 VAL 43 HG23 0.04 0.02 -0.35 -0.04 0.95 0.62 1m94A12 LEU 44 H -0.06 0.20 0.10 -0.55 8.37 8.06 1m94A12 LEU 44 HA -0.08 0.38 0.93 -0.75 4.35 4.83 1m94A12 LEU 44 HB2 -0.23 -0.04 0.09 -0.04 1.64 1.42 1m94A12 LEU 44 HB3 -0.36 0.04 -0.01 -0.04 1.64 1.27 1m94A12 LEU 44 HG -0.03 -0.10 -0.27 -0.04 1.64 1.20 1m94A12 LEU 44 HD13 -0.13 -0.01 -0.17 -0.04 0.93 0.58 1m94A12 LEU 44 HD23 -0.10 0.06 -0.09 -0.04 0.89 0.72 1m94A12 GLN 45 H -0.08 0.50 0.32 -0.55 8.47 8.65 1m94A12 GLN 45 HA -0.16 0.44 1.06 -0.75 4.36 4.95 1m94A12 GLN 45 HB2 -0.02 -0.07 0.03 -0.04 2.15 2.05 1m94A12 GLN 45 HB3 -0.09 -0.10 -0.03 -0.04 2.02 1.76 1m94A12 GLN 45 HG2 -0.06 -0.04 -0.79 -0.04 2.40 1.46 1m94A12 GLN 45 HG3 0.08 0.06 -0.23 -0.04 2.39 2.26 1m94A12 GLN 45 HE21 -0.25 0.01 -0.10 -0.04 6.97 6.59 1m94A12 GLN 45 HE22 -0.32 0.02 -0.13 -0.04 7.69 7.22 1m94A12 LYS 46 H -0.16 0.50 0.13 -0.55 8.42 8.34 1m94A12 LYS 46 HA -0.09 0.16 0.97 -0.75 4.32 4.61 1m94A12 LYS 46 HB2 -0.26 -0.08 -0.06 -0.04 1.87 1.43 1m94A12 LYS 46 HB3 -0.07 0.09 0.17 -0.04 1.79 1.93 1m94A12 LYS 46 HG2 -0.07 0.07 0.13 -0.04 1.46 1.55 1m94A12 LYS 46 HG3 -0.13 -0.09 -0.09 -0.04 1.46 1.11 1m94A12 LYS 46 HD2 0.02 0.15 -0.11 -0.04 1.69 1.70 1m94A12 LYS 46 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1m94A12 LYS 46 HE2 0.03 0.10 0.06 -0.04 2.99 3.15 1m94A12 LYS 46 HE3 0.00 -0.00 0.06 -0.04 2.99 3.01 1m94A12 GLY 47 H -0.03 0.15 -0.03 -0.55 8.43 7.97 1m94A12 GLY 47 HA2 -0.01 0.01 0.29 -0.51 4.01 3.80 1m94A12 GLY 47 HA3 -0.01 0.16 0.48 -0.51 4.01 4.13 1m94A12 GLY 48 H -0.03 0.01 -0.07 -0.55 8.43 7.79 1m94A12 GLY 48 HA2 -0.05 -0.01 0.23 -0.51 4.01 3.67 1m94A12 GLY 48 HA3 -0.03 0.12 0.44 -0.51 4.01 4.04 1m94A12 SER 49 H -0.07 -0.06 -0.23 -0.55 8.46 7.55 1m94A12 SER 49 HA -0.04 0.14 0.67 -0.75 4.49 4.50 1m94A12 SER 49 HB2 0.00 0.01 -0.05 -0.04 3.95 3.87 1m94A12 SER 49 HB3 -0.01 0.19 -0.29 -0.04 3.93 3.78 1m94A12 VAL 50 H -0.05 0.17 0.07 -0.55 8.24 7.88 1m94A12 VAL 50 HA -0.12 0.13 0.59 -0.75 4.13 3.97 1m94A12 VAL 50 HB -0.03 -0.02 0.10 -0.04 2.12 2.12 1m94A12 VAL 50 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.78 1m94A12 VAL 50 HG23 -0.07 0.00 -0.06 -0.04 0.95 0.78 1m94A12 LEU 51 H -0.21 0.71 0.37 -0.55 8.37 8.69 1m94A12 LEU 51 HA -0.65 0.08 0.64 -0.75 4.35 3.66 1m94A12 LEU 51 HB2 -0.31 -0.05 0.08 -0.04 1.64 1.32 1m94A12 LEU 51 HB3 -0.56 -0.04 -0.06 -0.04 1.64 0.94 1m94A12 LEU 51 HG -0.39 0.17 -0.20 -0.04 1.64 1.19 1m94A12 LEU 51 HD13 -0.43 -0.02 -0.28 -0.04 0.93 0.16 1m94A12 LEU 51 HD23 -1.33 0.02 -0.20 -0.04 0.89 -0.67 1m94A12 LYS 52 H 0.21 0.20 0.17 -0.55 8.42 8.44 1m94A12 LYS 52 HA 0.04 0.23 0.87 -0.75 4.32 4.70 1m94A12 LYS 52 HB2 0.16 0.10 0.09 -0.04 1.87 2.18 1m94A12 LYS 52 HB3 0.18 -0.19 0.00 -0.04 1.79 1.74 1m94A12 LYS 52 HG2 0.06 0.10 -0.10 -0.04 1.46 1.48 1m94A12 LYS 52 HG3 0.09 0.07 -0.04 -0.04 1.46 1.54 1m94A12 LYS 52 HD2 0.21 0.05 0.01 -0.04 1.69 1.92 1m94A12 LYS 52 HD3 0.20 -0.21 0.09 -0.04 1.68 1.72 1m94A12 LYS 52 HE2 0.05 0.06 0.02 -0.04 2.99 3.08 1m94A12 LYS 52 HE3 0.08 0.05 0.00 -0.04 2.99 3.07 1m94A12 ASP 53 H -0.00 0.28 0.14 -0.55 8.40 8.27 1m94A12 ASP 53 HA 0.01 -0.23 0.44 -0.75 4.63 4.09 1m94A12 ASP 53 HB2 -0.11 -0.05 0.12 -0.04 2.71 2.63 1m94A12 ASP 53 HB3 -0.05 0.09 0.08 -0.04 2.70 2.77 1m94A12 HIS 54 H 0.00 0.05 -0.33 -0.55 8.41 7.58 1m94A12 HIS 54 HA 0.02 0.09 0.41 -0.75 4.63 4.40 1m94A12 HIS 54 HB2 0.03 -0.01 -0.00 -0.04 3.26 3.24 1m94A12 HIS 54 HB3 0.01 0.05 0.08 -0.04 3.20 3.30 1m94A12 HIS 54 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 1m94A12 HIS 54 HE1 0.01 0.03 -0.00 -0.04 7.75 7.75 1m94A12 ILE 55 H 0.12 0.34 -0.48 -0.55 8.25 7.68 1m94A12 ILE 55 HA -0.01 0.17 0.91 -0.75 4.18 4.49 1m94A12 ILE 55 HB 0.17 0.00 0.11 -0.04 1.89 2.13 1m94A12 ILE 55 HG12 -0.07 0.06 -0.02 -0.04 1.49 1.42 1m94A12 ILE 55 HG13 0.01 0.08 -0.20 -0.04 1.21 1.06 1m94A12 ILE 55 HG23 -0.57 -0.01 0.01 -0.04 0.93 0.32 1m94A12 ILE 55 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.95 1m94A12 SER 56 H -0.06 0.14 0.16 -0.55 8.46 8.16 1m94A12 SER 56 HA 0.03 0.04 0.54 -0.75 4.49 4.34 1m94A12 SER 56 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 1m94A12 SER 56 HB3 -0.03 -0.17 0.04 -0.04 3.93 3.73 1m94A12 LEU 57 H 0.06 0.82 0.30 -0.55 8.37 9.01 1m94A12 LEU 57 HA 0.18 0.02 0.34 -0.75 4.35 4.13 1m94A12 LEU 57 HB2 0.07 0.22 0.11 -0.04 1.64 2.00 1m94A12 LEU 57 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 1m94A12 LEU 57 HG 0.14 -0.11 -0.30 -0.04 1.64 1.33 1m94A12 LEU 57 HD13 0.23 0.03 -0.23 -0.04 0.93 0.92 1m94A12 LEU 57 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.77 1m94A12 GLU 58 H -0.00 0.29 -0.11 -0.55 8.60 8.23 1m94A12 GLU 58 HA -0.06 0.01 0.40 -0.75 4.29 3.89 1m94A12 GLU 58 HB2 -0.01 0.13 0.02 -0.04 2.09 2.18 1m94A12 GLU 58 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.87 1m94A12 GLU 58 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.24 1m94A12 GLU 58 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.29 1m94A12 ASP 59 H -0.10 0.14 -0.42 -0.55 8.40 7.47 1m94A12 ASP 59 HA -0.11 0.07 0.40 -0.75 4.63 4.24 1m94A12 ASP 59 HB2 -0.42 0.14 0.11 -0.04 2.71 2.50 1m94A12 ASP 59 HB3 -0.31 0.02 0.01 -0.04 2.70 2.38 1m94A12 TYR 60 H -0.17 0.22 -0.21 -0.55 8.29 7.58 1m94A12 TYR 60 HA -0.03 0.07 0.40 -0.75 4.56 4.24 1m94A12 TYR 60 HB2 -0.06 0.03 -0.01 -0.04 3.06 2.97 1m94A12 TYR 60 HB3 -0.06 0.01 -0.03 -0.04 2.98 2.86 1m94A12 TYR 60 HD2 -0.04 0.04 -0.10 -0.04 7.15 7.01 1m94A12 TYR 60 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 1m94A12 GLU 61 H -0.01 0.14 -0.67 -0.55 8.60 7.52 1m94A12 GLU 61 HA -0.13 -0.00 0.26 -0.75 4.29 3.65 1m94A12 GLU 61 HB2 0.03 0.07 -0.45 -0.04 2.09 1.70 1m94A12 GLU 61 HB3 0.05 -0.02 0.37 -0.04 1.99 2.35 1m94A12 GLU 61 HG2 0.13 -0.04 0.01 -0.04 2.34 2.39 1m94A12 GLU 61 HG3 0.17 -0.08 -0.03 -0.04 2.34 2.35 1m94A12 VAL 62 H -0.14 0.19 -0.04 -0.55 8.24 7.70 1m94A12 VAL 62 HA -0.04 0.17 0.77 -0.75 4.13 4.28 1m94A12 VAL 62 HB 0.02 -0.10 -0.00 -0.04 2.12 1.99 1m94A12 VAL 62 HG13 0.12 0.03 -0.22 -0.04 0.97 0.85 1m94A12 VAL 62 HG23 0.01 -0.00 -0.25 -0.04 0.95 0.67 1m94A12 HIS 63 H 0.04 0.20 0.05 -0.55 8.41 8.16 1m94A12 HIS 63 HA 0.04 0.13 0.79 -0.75 4.63 4.83 1m94A12 HIS 63 HB2 0.03 0.07 -0.01 -0.04 3.26 3.31 1m94A12 HIS 63 HB3 0.02 -0.07 0.12 -0.04 3.20 3.23 1m94A12 HIS 63 HD2 0.02 0.09 -0.11 -0.04 6.97 6.93 1m94A12 HIS 63 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 1m94A12 ASP 64 H 0.16 0.10 0.13 -0.55 8.40 8.25 1m94A12 ASP 64 HA 0.06 -0.07 0.62 -0.75 4.63 4.49 1m94A12 ASP 64 HB2 0.06 0.01 0.20 -0.04 2.71 2.94 1m94A12 ASP 64 HB3 0.05 0.07 0.10 -0.04 2.70 2.87 1m94A12 GLN 65 H 0.05 0.19 0.32 -0.55 8.47 8.49 1m94A12 GLN 65 HA 0.04 -0.03 0.23 -0.75 4.36 3.84 1m94A12 GLN 65 HB2 0.03 -0.05 -0.46 -0.04 2.15 1.63 1m94A12 GLN 65 HB3 0.03 0.03 0.24 -0.04 2.02 2.27 1m94A12 GLN 65 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 1m94A12 GLN 65 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 1m94A12 GLN 65 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1m94A12 GLN 65 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1m94A12 THR 66 H 0.07 0.30 -0.04 -0.55 8.28 8.06 1m94A12 THR 66 HA 0.06 0.14 0.66 -0.75 4.39 4.49 1m94A12 THR 66 HB 0.10 -0.03 -0.03 -0.04 4.32 4.33 1m94A12 THR 66 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.16 1m94A12 ASN 67 H 0.04 0.14 0.19 -0.55 8.53 8.35 1m94A12 ASN 67 HA 0.03 0.16 0.90 -0.75 4.76 5.09 1m94A12 ASN 67 HB2 0.02 0.00 0.09 -0.04 2.88 2.95 1m94A12 ASN 67 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1m94A12 ASN 67 HD21 0.02 -0.00 0.00 -0.04 7.03 7.01 1m94A12 ASN 67 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 1m94A12 LEU 68 H 0.02 0.61 0.46 -0.55 8.37 8.92 1m94A12 LEU 68 HA -0.05 0.15 0.88 -0.75 4.35 4.58 1m94A12 LEU 68 HB2 0.01 -0.06 -0.26 -0.04 1.64 1.30 1m94A12 LEU 68 HB3 -0.04 -0.05 -0.11 -0.04 1.64 1.40 1m94A12 LEU 68 HG -0.16 0.12 0.16 -0.04 1.64 1.72 1m94A12 LEU 68 HD13 -0.29 -0.02 -0.17 -0.04 0.93 0.41 1m94A12 LEU 68 HD23 -0.40 -0.02 -0.06 -0.04 0.89 0.37 1m94A12 GLU 69 H -0.07 0.57 0.43 -0.55 8.60 8.98 1m94A12 GLU 69 HA -0.02 0.30 1.08 -0.75 4.29 4.89 1m94A12 GLU 69 HB2 0.02 -0.11 0.22 -0.04 2.09 2.18 1m94A12 GLU 69 HB3 0.18 0.12 0.07 -0.04 1.99 2.32 1m94A12 GLU 69 HG2 0.09 0.03 0.01 -0.04 2.34 2.43 1m94A12 GLU 69 HG3 0.02 0.11 -0.04 -0.04 2.34 2.39 1m94A12 LEU 70 H -0.15 0.74 0.20 -0.55 8.37 8.61 1m94A12 LEU 70 HA -0.07 0.18 0.96 -0.75 4.35 4.67 1m94A12 LEU 70 HB2 -0.05 -0.07 -0.33 -0.04 1.64 1.15 1m94A12 LEU 70 HB3 -0.20 -0.04 -0.24 -0.04 1.64 1.12 1m94A12 LEU 70 HG -0.42 0.03 -0.31 -0.04 1.64 0.90 1m94A12 LEU 70 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1m94A12 LEU 70 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 1m94A12 TYR 71 H -0.06 0.45 0.31 -0.55 8.29 8.44 1m94A12 TYR 71 HA -0.36 0.15 0.86 -0.75 4.56 4.46 1m94A12 TYR 71 HB2 -0.11 0.01 -0.01 -0.04 3.06 2.91 1m94A12 TYR 71 HB3 -0.09 0.09 -0.08 -0.04 2.98 2.85 1m94A12 TYR 71 HD2 -0.09 -0.05 -0.19 -0.04 7.15 6.78 1m94A12 TYR 71 HE2 -0.06 -0.07 0.00 -0.04 6.85 6.69 1m94A12 TYR 72 H -0.07 0.18 0.13 -0.55 8.29 7.99 1m94A12 TYR 72 HA 0.05 0.30 1.03 -0.75 4.56 5.18 1m94A12 TYR 72 HB2 0.03 -0.01 0.16 -0.04 3.06 3.19 1m94A12 TYR 72 HB3 0.02 0.03 0.05 -0.04 2.98 3.04 1m94A12 TYR 72 HD2 0.00 0.08 -0.02 -0.04 7.15 7.17 1m94A12 TYR 72 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.65 1m94A12 LEU 73 H 0.15 0.43 0.05 -0.55 8.37 8.46 1m94A12 LEU 73 HA 0.07 0.06 0.17 -0.75 4.35 3.89 1m94A12 LEU 73 HB2 0.09 -0.04 -0.36 -0.04 1.64 1.30 1m94A12 LEU 73 HB3 0.08 0.09 0.26 -0.04 1.64 2.02 1m94A12 LEU 73 HG 0.04 -0.00 0.04 -0.04 1.64 1.68 1m94A12 LEU 73 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.91 1m94A12 LEU 73 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90