============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 3.669 -3.775 10.777 -99.200 -91.000 PHE 54 1.000 -11.160 0.668 1.510 -99.200 -91.000 TRP 56 1.040 -3.451 1.803 -6.303 -99.200 -91.000 TRP6 56 1.020 -5.217 1.615 -7.911 -99.200 -91.000 HIS 57 0.900 2.166 3.260 -0.202 -99.200 -91.000 HIS 58 0.900 1.955 -1.770 -6.429 -99.200 -91.000 PHE 60 1.000 8.570 -2.346 -7.357 -99.200 -91.000 PHE 69 1.000 0.786 10.076 -2.864 -99.200 -91.000 PHE 70 1.000 -1.906 10.398 3.637 -99.200 -91.000 HIS 71 0.900 -7.144 13.173 -1.835 -99.200 -91.000 PHE 77 1.000 -19.222 11.257 -6.469 -99.200 -91.000 PHE 78 1.000 -21.929 15.128 -7.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA12 MET 1 HA -0.00 -0.04 0.13 -0.75 4.52 3.86 2jorA12 MET 1 HB2 -0.00 -0.00 0.01 -0.04 2.15 2.12 2jorA12 MET 1 HB3 -0.00 -0.02 0.14 -0.04 2.03 2.11 2jorA12 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 2jorA12 MET 1 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 2jorA12 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2jorA12 ILE 2 H -0.00 0.36 0.14 -0.55 8.25 8.20 2jorA12 ILE 2 HA -0.00 0.00 0.45 -0.75 4.18 3.88 2jorA12 ILE 2 HB -0.00 0.18 -0.13 -0.04 1.89 1.90 2jorA12 ILE 2 HG12 -0.00 0.02 -0.23 -0.04 1.49 1.24 2jorA12 ILE 2 HG13 0.00 -0.06 0.10 -0.04 1.21 1.21 2jorA12 ILE 2 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.70 2jorA12 ILE 2 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 2jorA12 ASP 3 H 0.00 0.15 0.06 -0.55 8.40 8.06 2jorA12 ASP 3 HA -0.00 0.16 0.66 -0.75 4.63 4.70 2jorA12 ASP 3 HB2 0.00 -0.01 0.01 -0.04 2.71 2.67 2jorA12 ASP 3 HB3 -0.00 0.12 -0.10 -0.04 2.70 2.68 2jorA12 ASN 4 H 0.00 0.09 0.15 -0.55 8.53 8.22 2jorA12 ASN 4 HA 0.00 0.02 0.47 -0.75 4.76 4.49 2jorA12 ASN 4 HB2 0.00 0.02 0.01 -0.04 2.88 2.87 2jorA12 ASN 4 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 2jorA12 ASN 4 HD21 0.00 0.00 0.10 -0.04 7.03 7.09 2jorA12 ASN 4 HD22 0.00 0.05 0.06 -0.04 7.74 7.82 2jorA12 GLU 5 H 0.00 -0.06 0.18 -0.55 8.60 8.18 2jorA12 GLU 5 HA 0.00 0.06 0.41 -0.75 4.29 4.01 2jorA12 GLU 5 HB2 0.00 0.17 -0.16 -0.04 2.09 2.06 2jorA12 GLU 5 HB3 0.00 0.02 -0.15 -0.04 1.99 1.82 2jorA12 GLU 5 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.13 2jorA12 GLU 5 HG3 0.00 -0.02 0.10 -0.04 2.34 2.38 2jorA12 LYS 6 H 0.00 0.08 0.14 -0.55 8.42 8.08 2jorA12 LYS 6 HA 0.00 0.06 0.57 -0.75 4.32 4.20 2jorA12 LYS 6 HB2 0.00 0.14 -0.18 -0.04 1.87 1.79 2jorA12 LYS 6 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 2jorA12 LYS 6 HG2 0.01 0.14 -0.27 -0.04 1.46 1.29 2jorA12 LYS 6 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 2jorA12 LYS 6 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2jorA12 LYS 6 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 2jorA12 LYS 6 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 2jorA12 LYS 6 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 2jorA12 VAL 7 H 0.01 0.13 0.09 -0.55 8.24 7.92 2jorA12 VAL 7 HA 0.01 0.01 0.52 -0.75 4.13 3.91 2jorA12 VAL 7 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 2jorA12 VAL 7 HG13 0.01 0.02 -0.01 -0.04 0.97 0.96 2jorA12 VAL 7 HG23 0.01 0.06 -0.02 -0.04 0.95 0.96 2jorA12 THR 8 H 0.01 0.07 0.17 -0.55 8.28 7.98 2jorA12 THR 8 HA 0.01 0.01 0.35 -0.75 4.39 4.01 2jorA12 THR 8 HB 0.01 -0.08 0.04 -0.04 4.32 4.26 2jorA12 THR 8 HG23 0.01 0.02 0.10 -0.04 1.22 1.30 2jorA12 SER 9 H 0.02 0.06 0.18 -0.55 8.46 8.17 2jorA12 SER 9 HA 0.03 0.21 0.54 -0.75 4.49 4.52 2jorA12 SER 9 HB2 0.03 0.09 0.12 -0.04 3.95 4.15 2jorA12 SER 9 HB3 0.04 -0.12 0.16 -0.04 3.93 3.97 2jorA12 GLY 10 H 0.03 0.03 -0.02 -0.55 8.43 7.92 2jorA12 GLY 10 HA2 0.03 0.00 0.18 -0.51 4.01 3.71 2jorA12 GLY 10 HA3 0.02 0.13 0.25 -0.51 4.01 3.90 2jorA12 HIS 11 H 0.12 -0.10 -0.53 -0.55 8.41 7.36 2jorA12 HIS 11 HA 0.01 0.21 0.55 -0.75 4.63 4.64 2jorA12 HIS 11 HB2 0.00 0.07 -0.01 -0.04 3.26 3.29 2jorA12 HIS 11 HB3 0.00 -0.13 0.06 -0.04 3.20 3.10 2jorA12 HIS 11 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 2jorA12 HIS 11 HE1 0.01 0.01 -0.09 -0.04 7.75 7.63 2jorA12 THR 12 H 0.16 0.02 -0.08 -0.55 8.28 7.83 2jorA12 THR 12 HA 0.19 0.17 0.38 -0.75 4.39 4.38 2jorA12 THR 12 HB 0.05 0.04 0.08 -0.04 4.32 4.44 2jorA12 THR 12 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 2jorA12 THR 13 H 0.04 0.73 -0.66 -0.55 8.28 7.84 2jorA12 THR 13 HA 0.02 -0.00 0.36 -0.75 4.39 4.01 2jorA12 THR 13 HB 0.01 0.00 -0.00 -0.04 4.32 4.28 2jorA12 THR 13 HG23 -0.02 0.05 0.11 -0.04 1.22 1.33 2jorA12 THR 14 H 0.03 0.32 0.08 -0.55 8.28 8.16 2jorA12 THR 14 HA 0.02 0.13 0.57 -0.75 4.39 4.36 2jorA12 THR 14 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 2jorA12 THR 14 HG23 0.04 0.00 -0.28 -0.04 1.22 0.94 2jorA12 THR 15 H 0.05 0.23 0.11 -0.55 8.28 8.12 2jorA12 THR 15 HA 0.01 0.14 0.74 -0.75 4.39 4.53 2jorA12 THR 15 HB 0.11 -0.04 0.03 -0.04 4.32 4.38 2jorA12 THR 15 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2jorA12 ARG 16 H -0.02 0.31 0.17 -0.55 8.46 8.37 2jorA12 ARG 16 HA -0.08 0.09 0.65 -0.75 4.34 4.25 2jorA12 ARG 16 HB2 -0.06 0.07 0.07 -0.04 1.90 1.94 2jorA12 ARG 16 HB3 -0.02 0.08 -0.16 -0.04 1.80 1.66 2jorA12 ARG 16 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.55 2jorA12 ARG 16 HG3 -0.03 0.04 -0.09 -0.04 1.67 1.54 2jorA12 ARG 16 HD2 -0.00 0.05 -0.12 -0.04 3.22 3.10 2jorA12 ARG 16 HD3 -0.00 -0.21 -0.37 -0.04 3.22 2.60 2jorA12 ARG 17 H -0.16 0.27 0.05 -0.55 8.46 8.06 2jorA12 ARG 17 HA -0.14 0.09 -0.14 -0.75 4.34 3.40 2jorA12 ARG 17 HB2 -0.07 -0.05 -0.24 -0.04 1.90 1.50 2jorA12 ARG 17 HB3 -0.08 0.03 0.23 -0.04 1.80 1.94 2jorA12 ARG 17 HG2 -0.09 -0.01 0.09 -0.04 1.67 1.63 2jorA12 ARG 17 HG3 -0.07 0.02 0.02 -0.04 1.67 1.60 2jorA12 ARG 17 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.13 2jorA12 ARG 17 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 2jorA12 SER 18 H -0.23 -0.02 -0.50 -0.55 8.46 7.16 2jorA12 SER 18 HA -0.17 0.13 0.43 -0.75 4.49 4.13 2jorA12 SER 18 HB2 -0.40 -0.05 -0.01 -0.04 3.95 3.45 2jorA12 SER 18 HB3 -0.31 -0.02 -0.07 -0.04 3.93 3.48 2jorA12 CYS 19 H -0.67 0.04 -0.12 -0.55 8.50 7.20 2jorA12 CYS 19 HA -0.29 0.12 0.64 -0.75 4.58 4.29 2jorA12 CYS 19 HB2 -0.66 0.07 -0.05 -0.04 2.97 2.29 2jorA12 CYS 19 HB3 -0.98 0.05 0.02 -0.04 2.97 2.02 2jorA12 SER 20 H -0.30 0.05 0.11 -0.55 8.46 7.77 2jorA12 SER 20 HA -0.32 0.08 0.55 -0.75 4.49 4.04 2jorA12 SER 20 HB2 -0.90 0.02 0.06 -0.04 3.95 3.10 2jorA12 SER 20 HB3 -0.74 0.05 0.03 -0.04 3.93 3.22 2jorA12 LYS 21 H -0.27 0.37 0.18 -0.55 8.42 8.15 2jorA12 LYS 21 HA -0.15 0.23 0.71 -0.75 4.32 4.35 2jorA12 LYS 21 HB2 -0.16 -0.13 0.07 -0.04 1.87 1.60 2jorA12 LYS 21 HB3 -0.08 -0.00 0.13 -0.04 1.79 1.80 2jorA12 LYS 21 HG2 -0.04 0.15 -0.06 -0.04 1.46 1.47 2jorA12 LYS 21 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.31 2jorA12 LYS 21 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 2jorA12 LYS 21 HD3 0.01 0.16 0.03 -0.04 1.68 1.85 2jorA12 LYS 21 HE2 0.16 0.06 -0.08 -0.04 2.99 3.09 2jorA12 LYS 21 HE3 0.27 -0.09 0.02 -0.04 2.99 3.15 2jorA12 VAL 22 H -0.12 0.49 0.18 -0.55 8.24 8.25 2jorA12 VAL 22 HA -0.13 0.17 1.04 -0.75 4.13 4.46 2jorA12 VAL 22 HB -0.13 0.29 0.19 -0.04 2.12 2.43 2jorA12 VAL 22 HG13 -0.73 -0.04 -0.23 -0.04 0.97 -0.08 2jorA12 VAL 22 HG23 -0.26 -0.08 -0.19 -0.04 0.95 0.39 2jorA12 ILE 23 H -0.04 0.55 0.08 -0.55 8.25 8.30 2jorA12 ILE 23 HA 0.00 0.20 0.82 -0.75 4.18 4.44 2jorA12 ILE 23 HB -0.03 -0.03 0.13 -0.04 1.89 1.91 2jorA12 ILE 23 HG12 -0.06 -0.04 -0.07 -0.04 1.49 1.28 2jorA12 ILE 23 HG13 -0.10 0.20 -0.16 -0.04 1.21 1.12 2jorA12 ILE 23 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2jorA12 ILE 23 HD13 -0.02 -0.04 -0.26 -0.04 0.88 0.52 2jorA12 THR 24 H 0.17 0.27 0.00 -0.55 8.28 8.17 2jorA12 THR 24 HA 0.10 0.13 0.99 -0.75 4.39 4.86 2jorA12 THR 24 HB 0.29 -0.08 -0.18 -0.04 4.32 4.31 2jorA12 THR 24 HG23 0.38 -0.03 -0.26 -0.04 1.22 1.27 2jorA12 LYS 25 H 0.06 0.46 0.24 -0.55 8.42 8.63 2jorA12 LYS 25 HA 0.08 0.17 0.92 -0.75 4.32 4.73 2jorA12 LYS 25 HB2 0.00 0.01 -0.05 -0.04 1.87 1.79 2jorA12 LYS 25 HB3 0.01 -0.06 0.15 -0.04 1.79 1.85 2jorA12 LYS 25 HG2 0.02 -0.00 -0.13 -0.04 1.46 1.31 2jorA12 LYS 25 HG3 0.03 0.05 0.04 -0.04 1.46 1.54 2jorA12 LYS 25 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2jorA12 LYS 25 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2jorA12 LYS 25 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 2jorA12 LYS 25 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.86 2jorA12 THR 26 H 0.09 0.22 0.14 -0.55 8.28 8.18 2jorA12 THR 26 HA -0.02 0.15 1.06 -0.75 4.39 4.83 2jorA12 THR 26 HB 0.08 -0.07 0.14 -0.04 4.32 4.42 2jorA12 THR 26 HG23 -0.12 0.05 -0.13 -0.04 1.22 0.97 2jorA12 VAL 27 H -0.02 0.48 0.21 -0.55 8.24 8.36 2jorA12 VAL 27 HA 0.01 0.15 0.92 -0.75 4.13 4.45 2jorA12 VAL 27 HB -0.01 -0.05 0.17 -0.04 2.12 2.19 2jorA12 VAL 27 HG13 0.00 0.00 -0.13 -0.04 0.97 0.80 2jorA12 VAL 27 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 2jorA12 THR 28 H 0.00 0.20 0.07 -0.55 8.28 8.00 2jorA12 THR 28 HA -0.02 0.12 0.77 -0.75 4.39 4.52 2jorA12 THR 28 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 2jorA12 THR 28 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2jorA12 ASN 29 H -0.01 0.45 0.21 -0.55 8.53 8.63 2jorA12 ASN 29 HA -0.00 0.10 0.76 -0.75 4.76 4.86 2jorA12 ASN 29 HB2 -0.01 -0.08 0.17 -0.04 2.88 2.92 2jorA12 ASN 29 HB3 -0.00 0.00 0.07 -0.04 2.79 2.82 2jorA12 ASN 29 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.91 2jorA12 ASN 29 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.66 2jorA12 ALA 30 H -0.00 0.25 0.18 -0.55 8.40 8.28 2jorA12 ALA 30 HA -0.00 0.09 0.33 -0.75 4.34 4.00 2jorA12 ALA 30 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2jorA12 ASP 31 H -0.00 -0.04 -0.85 -0.55 8.40 6.96 2jorA12 ASP 31 HA -0.00 0.12 0.42 -0.75 4.63 4.41 2jorA12 ASP 31 HB2 -0.00 -0.06 0.03 -0.04 2.71 2.64 2jorA12 ASP 31 HB3 -0.00 0.04 0.14 -0.04 2.70 2.83 2jorA12 GLY 32 H -0.00 0.24 -0.83 -0.55 8.43 7.28 2jorA12 GLY 32 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.75 2jorA12 GLY 32 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 2jorA12 ARG 33 H -0.01 0.05 -0.18 -0.55 8.46 7.77 2jorA12 ARG 33 HA -0.01 0.18 0.77 -0.75 4.34 4.52 2jorA12 ARG 33 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.83 2jorA12 ARG 33 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 2jorA12 ARG 33 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.62 2jorA12 ARG 33 HG3 -0.01 0.07 -0.20 -0.04 1.67 1.49 2jorA12 ARG 33 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2jorA12 ARG 33 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 2jorA12 THR 34 H -0.02 0.20 0.09 -0.55 8.28 8.01 2jorA12 THR 34 HA -0.03 0.09 0.77 -0.75 4.39 4.48 2jorA12 THR 34 HB -0.05 -0.01 -0.06 -0.04 4.32 4.16 2jorA12 THR 34 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.91 2jorA12 GLU 35 H -0.03 0.39 0.25 -0.55 8.60 8.67 2jorA12 GLU 35 HA -0.03 0.18 0.88 -0.75 4.29 4.57 2jorA12 GLU 35 HB2 -0.02 0.01 0.04 -0.04 2.09 2.07 2jorA12 GLU 35 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.04 2jorA12 GLU 35 HG2 -0.02 -0.02 -0.19 -0.04 2.34 2.07 2jorA12 GLU 35 HG3 -0.02 0.03 0.05 -0.04 2.34 2.37 2jorA12 THR 36 H -0.04 0.24 0.11 -0.55 8.28 8.04 2jorA12 THR 36 HA -0.07 0.09 0.92 -0.75 4.39 4.57 2jorA12 THR 36 HB -0.22 -0.00 -0.08 -0.04 4.32 3.98 2jorA12 THR 36 HG23 -0.16 0.04 -0.32 -0.04 1.22 0.74 2jorA12 THR 37 H -0.01 0.56 0.17 -0.55 8.28 8.45 2jorA12 THR 37 HA 0.00 0.13 0.83 -0.75 4.39 4.60 2jorA12 THR 37 HB -0.00 0.01 0.09 -0.04 4.32 4.37 2jorA12 THR 37 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2jorA12 LYS 38 H 0.03 0.25 0.05 -0.55 8.42 8.20 2jorA12 LYS 38 HA 0.12 0.13 0.78 -0.75 4.32 4.60 2jorA12 LYS 38 HB2 0.08 0.03 0.19 -0.04 1.87 2.12 2jorA12 LYS 38 HB3 0.18 -0.00 0.01 -0.04 1.79 1.95 2jorA12 LYS 38 HG2 0.17 0.01 -0.33 -0.04 1.46 1.26 2jorA12 LYS 38 HG3 0.04 0.04 -0.44 -0.04 1.46 1.06 2jorA12 LYS 38 HD2 0.08 0.03 -0.04 -0.04 1.69 1.72 2jorA12 LYS 38 HD3 0.25 -0.01 -0.07 -0.04 1.68 1.81 2jorA12 LYS 38 HE2 -0.11 0.03 -0.10 -0.04 2.99 2.77 2jorA12 LYS 38 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 2jorA12 GLU 39 H 0.03 0.38 0.00 -0.55 8.60 8.46 2jorA12 GLU 39 HA -0.01 0.04 0.42 -0.75 4.29 3.99 2jorA12 GLU 39 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.13 2jorA12 GLU 39 HB3 -0.02 0.04 0.33 -0.04 1.99 2.30 2jorA12 GLU 39 HG2 -0.03 0.03 -0.09 -0.04 2.34 2.21 2jorA12 GLU 39 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 2jorA12 VAL 40 H -0.01 0.51 0.41 -0.55 8.24 8.60 2jorA12 VAL 40 HA -0.11 0.03 0.66 -0.75 4.13 3.95 2jorA12 VAL 40 HB -0.06 -0.04 -0.00 -0.04 2.12 1.98 2jorA12 VAL 40 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2jorA12 VAL 40 HG23 -0.00 0.00 0.16 -0.04 0.95 1.06 2jorA12 VAL 41 H -0.12 0.54 0.27 -0.55 8.24 8.39 2jorA12 VAL 41 HA -0.07 0.15 0.93 -0.75 4.13 4.38 2jorA12 VAL 41 HB -0.10 -0.09 0.27 -0.04 2.12 2.17 2jorA12 VAL 41 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 2jorA12 VAL 41 HG23 -0.05 0.08 -0.26 -0.04 0.95 0.67 2jorA12 LYS 42 H -0.08 0.20 0.08 -0.55 8.42 8.06 2jorA12 LYS 42 HA -0.17 0.04 0.77 -0.75 4.32 4.20 2jorA12 LYS 42 HB2 -0.07 0.05 0.04 -0.04 1.87 1.85 2jorA12 LYS 42 HB3 -0.09 0.00 -0.07 -0.04 1.79 1.59 2jorA12 LYS 42 HG2 -0.16 -0.06 -0.06 -0.04 1.46 1.14 2jorA12 LYS 42 HG3 -0.12 -0.06 -0.27 -0.04 1.46 0.96 2jorA12 LYS 42 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.59 2jorA12 LYS 42 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 2jorA12 LYS 42 HE2 0.00 0.01 -0.05 -0.04 2.99 2.92 2jorA12 LYS 42 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.77 2jorA12 SER 43 H -0.15 -0.07 -0.17 -0.55 8.46 7.52 2jorA12 SER 43 HA -0.10 0.27 0.73 -0.75 4.49 4.64 2jorA12 SER 43 HB2 -0.13 0.13 0.14 -0.04 3.95 4.05 2jorA12 SER 43 HB3 -0.18 -0.14 -0.68 -0.04 3.93 2.89 2jorA12 GLU 44 H -0.08 0.15 -0.07 -0.55 8.60 8.05 2jorA12 GLU 44 HA -0.05 -0.04 0.36 -0.75 4.29 3.81 2jorA12 GLU 44 HB2 -0.03 -0.05 0.15 -0.04 2.09 2.12 2jorA12 GLU 44 HB3 -0.04 0.18 0.21 -0.04 1.99 2.30 2jorA12 GLU 44 HG2 -0.05 0.02 -0.51 -0.04 2.34 1.76 2jorA12 GLU 44 HG3 -0.05 0.06 0.04 -0.04 2.34 2.36 2jorA12 ASP 45 H -0.05 0.03 0.07 -0.55 8.40 7.91 2jorA12 ASP 45 HA -0.03 -0.04 0.45 -0.75 4.63 4.25 2jorA12 ASP 45 HB2 -0.02 -0.05 -0.17 -0.04 2.71 2.43 2jorA12 ASP 45 HB3 -0.02 0.21 0.16 -0.04 2.70 3.01 2jorA12 GLY 46 H -0.03 0.21 0.23 -0.55 8.43 8.29 2jorA12 GLY 46 HA2 -0.03 0.10 0.36 -0.51 4.01 3.94 2jorA12 GLY 46 HA3 -0.04 0.15 0.50 -0.51 4.01 4.10 2jorA12 SER 47 H -0.02 0.25 0.13 -0.55 8.46 8.27 2jorA12 SER 47 HA -0.02 0.22 0.79 -0.75 4.49 4.73 2jorA12 SER 47 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 2jorA12 SER 47 HB3 -0.01 0.03 0.22 -0.04 3.93 4.12 2jorA12 ASP 48 H -0.03 0.16 -0.57 -0.55 8.40 7.41 2jorA12 ASP 48 HA 0.11 0.20 0.73 -0.75 4.63 4.91 2jorA12 ASP 48 HB2 -0.12 0.12 -0.14 -0.04 2.71 2.52 2jorA12 ASP 48 HB3 0.01 -0.03 0.02 -0.04 2.70 2.67 2jorA12 CYS 49 H -0.00 0.31 -0.27 -0.55 8.50 7.98 2jorA12 CYS 49 HA 0.05 0.02 0.87 -0.75 4.58 4.78 2jorA12 CYS 49 HB2 -0.03 0.10 0.08 -0.04 2.97 3.09 2jorA12 CYS 49 HB3 -0.02 0.04 0.09 -0.04 2.97 3.03 2jorA12 GLY 50 H 0.04 0.12 0.08 -0.55 8.43 8.12 2jorA12 GLY 50 HA2 -0.01 0.06 0.35 -0.51 4.01 3.91 2jorA12 GLY 50 HA3 -0.03 0.23 0.70 -0.51 4.01 4.39 2jorA12 ASP 51 H -0.04 -0.05 -0.84 -0.55 8.40 6.93 2jorA12 ASP 51 HA -0.25 0.27 0.75 -0.75 4.63 4.65 2jorA12 ASP 51 HB2 -0.08 0.06 -0.03 -0.04 2.71 2.62 2jorA12 ASP 51 HB3 -0.12 0.04 -0.03 -0.04 2.70 2.55 2jorA12 ALA 52 H 0.02 -0.02 -0.11 -0.55 8.40 7.74 2jorA12 ALA 52 HA -0.06 0.26 0.68 -0.75 4.34 4.46 2jorA12 ALA 52 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.32 2jorA12 ASP 53 H 0.06 -0.16 -0.15 -0.55 8.40 7.60 2jorA12 ASP 53 HA 0.12 -0.08 0.37 -0.75 4.63 4.28 2jorA12 ASP 53 HB2 0.02 0.03 -0.24 -0.04 2.71 2.48 2jorA12 ASP 53 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 2jorA12 PHE 54 H 0.46 0.04 0.05 -0.55 8.34 8.33 2jorA12 PHE 54 HA -0.02 0.05 0.34 -0.75 4.62 4.23 2jorA12 PHE 54 HB2 -0.10 0.00 0.08 -0.04 3.15 3.10 2jorA12 PHE 54 HB3 -0.05 0.13 -0.04 -0.04 3.06 3.06 2jorA12 PHE 54 HD2 -0.05 -0.00 0.03 -0.04 7.28 7.22 2jorA12 PHE 54 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.30 2jorA12 PHE 54 HZ -0.03 0.02 -0.05 -0.04 7.32 7.22 2jorA12 ASP 55 H 0.01 0.11 0.16 -0.55 8.40 8.14 2jorA12 ASP 55 HA 0.10 -0.21 0.31 -0.75 4.63 4.08 2jorA12 ASP 55 HB2 0.14 0.10 0.14 -0.04 2.71 3.05 2jorA12 ASP 55 HB3 0.13 0.05 0.02 -0.04 2.70 2.86 2jorA12 TRP 56 H 0.33 -0.01 0.15 -0.55 7.97 7.89 2jorA12 TRP 56 HA 0.10 0.02 0.29 -0.75 4.62 4.28 2jorA12 TRP 56 HB2 0.07 -0.04 0.07 -0.04 3.23 3.29 2jorA12 TRP 56 HB3 0.12 -0.09 -0.08 -0.04 3.23 3.14 2jorA12 TRP 56 HD1 0.16 0.20 -0.66 -0.04 7.22 6.88 2jorA12 TRP 56 HE1 0.16 -0.02 -0.13 -0.04 10.20 10.16 2jorA12 TRP 56 HE3 0.04 -0.01 -0.00 -0.04 7.59 7.58 2jorA12 TRP 56 HZ2 0.06 0.01 -0.05 -0.04 7.44 7.42 2jorA12 TRP 56 HZ3 0.02 -0.02 -0.00 -0.04 7.13 7.08 2jorA12 TRP 56 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 2jorA12 HIS 57 H 0.52 0.00 -0.18 -0.55 8.41 8.21 2jorA12 HIS 57 HA 0.36 -0.06 0.50 -0.75 4.63 4.67 2jorA12 HIS 57 HB2 0.27 -0.01 -0.17 -0.04 3.26 3.31 2jorA12 HIS 57 HB3 0.21 0.28 0.20 -0.04 3.20 3.85 2jorA12 HIS 57 HD2 0.27 0.07 0.07 -0.04 6.97 7.34 2jorA12 HIS 57 HE1 0.11 -0.01 0.03 -0.04 7.75 7.84 2jorA12 HIS 58 H 0.17 0.22 0.18 -0.55 8.41 8.44 2jorA12 HIS 58 HA 0.28 0.07 0.29 -0.75 4.63 4.52 2jorA12 HIS 58 HB2 0.49 0.21 -0.35 -0.04 3.26 3.58 2jorA12 HIS 58 HB3 0.17 -0.02 -0.11 -0.04 3.20 3.20 2jorA12 HIS 58 HD2 0.32 0.01 -0.05 -0.04 6.97 7.20 2jorA12 HIS 58 HE1 0.19 0.00 -0.08 -0.04 7.75 7.82 2jorA12 THR 59 H -0.85 0.06 0.01 -0.55 8.28 6.95 2jorA12 THR 59 HA -0.83 -0.06 0.36 -0.75 4.39 3.10 2jorA12 THR 59 HB -0.19 0.09 0.06 -0.04 4.32 4.23 2jorA12 THR 59 HG23 -0.34 0.04 -0.12 -0.04 1.22 0.76 2jorA12 PHE 60 H -1.84 0.04 0.00 -0.55 8.34 5.99 2jorA12 PHE 60 HA 0.07 0.18 0.35 -0.75 4.62 4.46 2jorA12 PHE 60 HB2 0.01 -0.08 -0.08 -0.04 3.15 2.96 2jorA12 PHE 60 HB3 0.04 -0.01 0.01 -0.04 3.06 3.06 2jorA12 PHE 60 HD2 0.04 0.05 -0.12 -0.04 7.28 7.20 2jorA12 PHE 60 HE2 0.02 0.04 -0.05 -0.04 7.38 7.35 2jorA12 PHE 60 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2jorA12 PRO 61 HA 0.02 0.10 0.42 -0.51 4.44 4.47 2jorA12 PRO 61 HB2 0.05 0.03 0.04 -0.04 2.28 2.36 2jorA12 PRO 61 HB3 0.04 0.06 0.16 -0.04 2.02 2.24 2jorA12 PRO 61 HG2 0.08 0.10 0.19 -0.04 2.03 2.37 2jorA12 PRO 61 HG3 0.08 0.08 0.18 -0.04 2.03 2.32 2jorA12 PRO 61 HD2 0.21 0.01 0.26 -0.04 3.68 4.12 2jorA12 PRO 61 HD3 0.16 0.27 0.26 -0.04 3.65 4.30 2jorA12 SER 62 H 0.15 0.08 -0.30 -0.55 8.46 7.84 2jorA12 SER 62 HA 0.05 0.09 0.36 -0.75 4.49 4.23 2jorA12 SER 62 HB2 0.07 -0.03 0.07 -0.04 3.95 4.03 2jorA12 SER 62 HB3 0.18 -0.02 0.09 -0.04 3.93 4.13 2jorA12 ARG 63 H 0.00 0.89 0.13 -0.55 8.46 8.93 2jorA12 ARG 63 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 2jorA12 ARG 63 HB2 -0.08 -0.04 -0.60 -0.04 1.90 1.15 2jorA12 ARG 63 HB3 -0.17 -0.06 -0.20 -0.04 1.80 1.33 2jorA12 ARG 63 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 2jorA12 ARG 63 HG3 0.03 0.15 0.23 -0.04 1.67 2.04 2jorA12 ARG 63 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 2jorA12 ARG 63 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.04 2jorA12 GLY 64 H -0.07 0.28 0.05 -0.55 8.43 8.15 2jorA12 GLY 64 HA2 -0.12 -0.00 0.35 -0.51 4.01 3.72 2jorA12 GLY 64 HA3 -0.09 0.00 0.38 -0.51 4.01 3.79 2jorA12 ASN 65 H -0.16 0.15 -0.15 -0.55 8.53 7.82 2jorA12 ASN 65 HA -0.12 0.03 0.47 -0.75 4.76 4.39 2jorA12 ASN 65 HB2 -0.10 0.35 -0.23 -0.04 2.88 2.87 2jorA12 ASN 65 HB3 -0.14 -0.10 -0.08 -0.04 2.79 2.43 2jorA12 ASN 65 HD21 -0.09 0.00 -0.05 -0.04 7.03 6.85 2jorA12 ASN 65 HD22 -0.07 -0.05 -0.06 -0.04 7.74 7.52 2jorA12 LEU 66 H -0.11 0.23 -0.05 -0.55 8.37 7.89 2jorA12 LEU 66 HA -0.15 -0.02 0.42 -0.75 4.35 3.85 2jorA12 LEU 66 HB2 -0.12 0.12 -0.43 -0.04 1.64 1.17 2jorA12 LEU 66 HB3 -0.03 0.03 -0.11 -0.04 1.64 1.49 2jorA12 LEU 66 HG -0.23 -0.05 -0.09 -0.04 1.64 1.24 2jorA12 LEU 66 HD13 -0.20 0.01 0.01 -0.04 0.93 0.72 2jorA12 LEU 66 HD23 0.14 0.02 -0.12 -0.04 0.89 0.89 2jorA12 ASP 67 H -0.14 0.11 0.06 -0.55 8.40 7.88 2jorA12 ASP 67 HA 0.02 0.07 0.36 -0.75 4.63 4.32 2jorA12 ASP 67 HB2 -0.06 0.04 0.03 -0.04 2.71 2.68 2jorA12 ASP 67 HB3 -0.09 0.03 0.12 -0.04 2.70 2.73 2jorA12 ASP 68 H -0.14 0.03 -0.01 -0.55 8.40 7.72 2jorA12 ASP 68 HA -0.05 0.16 0.68 -0.75 4.63 4.66 2jorA12 ASP 68 HB2 0.10 -0.08 0.02 -0.04 2.71 2.71 2jorA12 ASP 68 HB3 -0.00 0.07 0.03 -0.04 2.70 2.75 2jorA12 PHE 69 H -0.35 -0.11 0.17 -0.55 8.34 7.50 2jorA12 PHE 69 HA 0.20 -0.16 0.49 -0.75 4.62 4.39 2jorA12 PHE 69 HB2 -0.14 0.02 0.08 -0.04 3.15 3.08 2jorA12 PHE 69 HB3 -0.05 0.16 -0.14 -0.04 3.06 2.99 2jorA12 PHE 69 HD2 0.05 0.11 -0.39 -0.04 7.28 7.01 2jorA12 PHE 69 HE2 0.04 0.04 0.02 -0.04 7.38 7.45 2jorA12 PHE 69 HZ 0.05 -0.01 0.02 -0.04 7.32 7.35 2jorA12 PHE 70 H -0.75 -0.09 0.10 -0.55 8.34 7.04 2jorA12 PHE 70 HA -0.00 0.07 0.59 -0.75 4.62 4.53 2jorA12 PHE 70 HB2 0.22 0.14 -0.15 -0.04 3.15 3.31 2jorA12 PHE 70 HB3 -0.20 -0.00 0.12 -0.04 3.06 2.93 2jorA12 PHE 70 HD2 0.02 0.02 0.06 -0.04 7.28 7.34 2jorA12 PHE 70 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2jorA12 PHE 70 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 2jorA12 HIS 71 H -0.23 -0.04 0.13 -0.55 8.41 7.72 2jorA12 HIS 71 HA -0.31 0.15 0.64 -0.75 4.63 4.36 2jorA12 HIS 71 HB2 -0.22 -0.08 -0.24 -0.04 3.26 2.69 2jorA12 HIS 71 HB3 -0.13 -0.03 -0.04 -0.04 3.20 2.95 2jorA12 HIS 71 HD2 -0.10 0.38 -0.08 -0.04 6.97 7.13 2jorA12 HIS 71 HE1 -0.03 -0.05 0.04 -0.04 7.75 7.67 2jorA12 ARG 72 H -0.06 -0.20 0.14 -0.55 8.46 7.79 2jorA12 ARG 72 HA -0.10 0.08 0.49 -0.75 4.34 4.06 2jorA12 ARG 72 HB2 -0.23 -0.15 -0.09 -0.04 1.90 1.40 2jorA12 ARG 72 HB3 -0.16 0.22 0.18 -0.04 1.80 2.00 2jorA12 ARG 72 HG2 -0.17 0.07 -0.13 -0.04 1.67 1.41 2jorA12 ARG 72 HG3 -0.24 -0.10 0.04 -0.04 1.67 1.33 2jorA12 ARG 72 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.95 2jorA12 ARG 72 HD3 -0.17 -0.05 0.00 -0.04 3.22 2.96 2jorA12 ASP 73 H -0.05 0.39 0.28 -0.55 8.40 8.47 2jorA12 ASP 73 HA -0.04 -0.13 -0.01 -0.75 4.63 3.68 2jorA12 ASP 73 HB2 -0.08 -0.10 -0.01 -0.04 2.71 2.48 2jorA12 ASP 73 HB3 -0.03 0.16 -0.06 -0.04 2.70 2.73 2jorA12 LYS 74 H -0.00 0.30 0.14 -0.55 8.42 8.31 2jorA12 LYS 74 HA 0.01 0.12 0.65 -0.75 4.32 4.34 2jorA12 LYS 74 HB2 0.00 0.06 -0.10 -0.04 1.87 1.79 2jorA12 LYS 74 HB3 -0.07 -0.06 0.01 -0.04 1.79 1.63 2jorA12 LYS 74 HG2 -0.44 0.21 -0.27 -0.04 1.46 0.91 2jorA12 LYS 74 HG3 -0.12 -0.15 -0.69 -0.04 1.46 0.45 2jorA12 LYS 74 HD2 -0.07 0.02 -0.10 -0.04 1.69 1.50 2jorA12 LYS 74 HD3 -0.21 -0.01 -0.07 -0.04 1.68 1.35 2jorA12 LYS 74 HE2 -0.10 -0.03 -0.08 -0.04 2.99 2.74 2jorA12 LYS 74 HE3 -0.24 -0.00 -0.13 -0.04 2.99 2.57 2jorA12 ASP 75 H 0.07 0.08 0.10 -0.55 8.40 8.11 2jorA12 ASP 75 HA 0.06 0.04 0.36 -0.75 4.63 4.34 2jorA12 ASP 75 HB2 0.02 -0.08 0.25 -0.04 2.71 2.86 2jorA12 ASP 75 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 2jorA12 ASP 76 H -0.00 0.02 0.09 -0.55 8.40 7.96 2jorA12 ASP 76 HA 0.03 0.20 0.71 -0.75 4.63 4.81 2jorA12 ASP 76 HB2 -0.68 -0.15 0.18 -0.04 2.71 2.03 2jorA12 ASP 76 HB3 -0.23 0.03 0.08 -0.04 2.70 2.54 2jorA12 PHE 77 H -0.66 0.01 0.15 -0.55 8.34 7.30 2jorA12 PHE 77 HA 0.00 0.10 0.44 -0.75 4.62 4.41 2jorA12 PHE 77 HB2 0.09 -0.04 0.18 -0.04 3.15 3.34 2jorA12 PHE 77 HB3 0.06 0.19 -0.13 -0.04 3.06 3.14 2jorA12 PHE 77 HD2 0.15 0.08 -0.20 -0.04 7.28 7.27 2jorA12 PHE 77 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 2jorA12 PHE 77 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 2jorA12 PHE 78 H -0.67 0.09 0.20 -0.55 8.34 7.41 2jorA12 PHE 78 HA -0.05 0.18 0.53 -0.75 4.62 4.52 2jorA12 PHE 78 HB2 -0.12 -0.11 0.18 -0.04 3.15 3.05 2jorA12 PHE 78 HB3 -0.21 0.18 -0.12 -0.04 3.06 2.87 2jorA12 PHE 78 HD2 -1.15 -0.03 -0.16 -0.04 7.28 5.90 2jorA12 PHE 78 HE2 -0.43 0.08 -0.02 -0.04 7.38 6.96 2jorA12 PHE 78 HZ -0.18 0.05 -0.02 -0.04 7.32 7.13 2jorA12 THR 79 H 0.23 0.18 0.06 -0.55 8.28 8.20 2jorA12 THR 79 HA -0.08 0.13 0.28 -0.75 4.39 3.97 2jorA12 THR 79 HB 0.02 0.04 0.08 -0.04 4.32 4.42 2jorA12 THR 79 HG23 0.04 0.01 0.03 -0.04 1.22 1.26