============================================================================= 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 -2.917 3.567 18.210 -99.200 -91.000 PHE 54 1.000 -8.045 3.413 -6.137 -99.200 -91.000 TRP 56 1.040 -1.157 6.281 -7.242 -99.200 -91.000 TRP6 56 1.020 -1.192 8.386 -8.385 -99.200 -91.000 HIS 57 0.900 -2.498 1.224 -3.286 -99.200 -91.000 HIS 58 0.900 4.198 5.019 -7.217 -99.200 -91.000 PHE 60 1.000 6.016 -3.332 -9.440 -99.200 -91.000 PHE 69 1.000 -5.511 5.734 2.733 -99.200 -91.000 PHE 70 1.000 -3.878 11.661 -3.584 -99.200 -91.000 HIS 71 0.900 -6.560 11.047 2.016 -99.200 -91.000 PHE 77 1.000 -13.484 5.648 -14.247 -99.200 -91.000 PHE 78 1.000 -16.065 -1.249 -16.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jorA20 MET 1 HA -0.00 -0.07 0.09 -0.75 4.52 3.79 2jorA20 MET 1 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 2jorA20 MET 1 HB3 -0.00 -0.05 0.05 -0.04 2.03 1.99 2jorA20 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.59 2jorA20 MET 1 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 2jorA20 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 2jorA20 ILE 2 H -0.00 0.15 0.05 -0.55 8.25 7.89 2jorA20 ILE 2 HA -0.00 0.09 0.45 -0.75 4.18 3.96 2jorA20 ILE 2 HB -0.00 -0.03 0.10 -0.04 1.89 1.91 2jorA20 ILE 2 HG12 -0.00 0.02 0.03 -0.04 1.49 1.49 2jorA20 ILE 2 HG13 -0.00 0.03 0.08 -0.04 1.21 1.27 2jorA20 ILE 2 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 2jorA20 ILE 2 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 2jorA20 ASP 3 H -0.00 0.09 -0.23 -0.55 8.40 7.71 2jorA20 ASP 3 HA -0.00 0.06 0.44 -0.75 4.63 4.38 2jorA20 ASP 3 HB2 -0.00 0.21 -0.20 -0.04 2.71 2.68 2jorA20 ASP 3 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.65 2jorA20 ASN 4 H -0.01 0.21 0.04 -0.55 8.53 8.23 2jorA20 ASN 4 HA -0.01 0.13 0.39 -0.75 4.76 4.51 2jorA20 ASN 4 HB2 -0.01 -0.07 0.08 -0.04 2.88 2.83 2jorA20 ASN 4 HB3 -0.01 0.00 0.08 -0.04 2.79 2.82 2jorA20 ASN 4 HD21 -0.01 -0.02 0.03 -0.04 7.03 7.00 2jorA20 ASN 4 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 2jorA20 GLU 5 H -0.01 0.01 -0.36 -0.55 8.60 7.69 2jorA20 GLU 5 HA -0.01 0.01 0.20 -0.75 4.29 3.74 2jorA20 GLU 5 HB2 -0.01 0.03 -0.31 -0.04 2.09 1.77 2jorA20 GLU 5 HB3 -0.01 0.16 -0.01 -0.04 1.99 2.09 2jorA20 GLU 5 HG2 -0.01 0.01 0.10 -0.04 2.34 2.40 2jorA20 GLU 5 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2jorA20 LYS 6 H -0.01 -0.09 -0.41 -0.55 8.42 7.35 2jorA20 LYS 6 HA -0.02 -0.04 0.25 -0.75 4.32 3.75 2jorA20 LYS 6 HB2 -0.02 0.16 0.02 -0.04 1.87 1.98 2jorA20 LYS 6 HB3 -0.02 0.02 -0.00 -0.04 1.79 1.74 2jorA20 LYS 6 HG2 -0.01 -0.14 -0.33 -0.04 1.46 0.93 2jorA20 LYS 6 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.33 2jorA20 LYS 6 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.68 2jorA20 LYS 6 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.56 2jorA20 LYS 6 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2jorA20 LYS 6 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2jorA20 VAL 7 H -0.02 -0.03 -0.07 -0.55 8.24 7.58 2jorA20 VAL 7 HA -0.02 0.02 0.32 -0.75 4.13 3.70 2jorA20 VAL 7 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2jorA20 VAL 7 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 2jorA20 VAL 7 HG23 -0.02 -0.01 0.05 -0.04 0.95 0.93 2jorA20 THR 8 H -0.03 0.08 0.15 -0.55 8.28 7.92 2jorA20 THR 8 HA -0.05 0.11 0.45 -0.75 4.39 4.15 2jorA20 THR 8 HB -0.05 -0.03 0.10 -0.04 4.32 4.29 2jorA20 THR 8 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.17 2jorA20 SER 9 H -0.05 0.11 -0.02 -0.55 8.46 7.95 2jorA20 SER 9 HA -0.06 0.08 0.35 -0.75 4.49 4.11 2jorA20 SER 9 HB2 -0.16 0.22 0.21 -0.04 3.95 4.18 2jorA20 SER 9 HB3 -0.25 -0.13 -0.22 -0.04 3.93 3.29 2jorA20 GLY 10 H -0.03 -0.04 0.16 -0.55 8.43 7.97 2jorA20 GLY 10 HA2 0.02 0.06 0.28 -0.51 4.01 3.87 2jorA20 GLY 10 HA3 0.09 0.15 0.58 -0.51 4.01 4.32 2jorA20 HIS 11 H 0.12 -0.19 0.12 -0.55 8.41 7.92 2jorA20 HIS 11 HA -0.02 0.09 0.62 -0.75 4.63 4.58 2jorA20 HIS 11 HB2 -0.02 0.00 0.22 -0.04 3.26 3.43 2jorA20 HIS 11 HB3 -0.01 0.02 0.11 -0.04 3.20 3.27 2jorA20 HIS 11 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 2jorA20 HIS 11 HE1 -0.01 0.03 -0.10 -0.04 7.75 7.63 2jorA20 THR 12 H 0.03 0.34 0.10 -0.55 8.28 8.20 2jorA20 THR 12 HA -0.01 0.04 0.35 -0.75 4.39 4.01 2jorA20 THR 12 HB 0.02 0.17 -0.13 -0.04 4.32 4.34 2jorA20 THR 12 HG23 -0.00 0.01 0.10 -0.04 1.22 1.29 2jorA20 THR 13 H -0.02 0.03 0.12 -0.55 8.28 7.86 2jorA20 THR 13 HA -0.03 -0.02 0.33 -0.75 4.39 3.92 2jorA20 THR 13 HB -0.03 0.06 0.18 -0.04 4.32 4.48 2jorA20 THR 13 HG23 -0.02 -0.03 0.09 -0.04 1.22 1.21 2jorA20 THR 14 H -0.05 0.24 0.17 -0.55 8.28 8.09 2jorA20 THR 14 HA -0.11 0.10 0.43 -0.75 4.39 4.05 2jorA20 THR 14 HB -0.10 -0.06 -0.21 -0.04 4.32 3.92 2jorA20 THR 14 HG23 -0.21 0.04 0.02 -0.04 1.22 1.04 2jorA20 THR 15 H -0.08 0.15 0.11 -0.55 8.28 7.91 2jorA20 THR 15 HA -0.04 0.15 0.79 -0.75 4.39 4.54 2jorA20 THR 15 HB -0.03 0.04 0.05 -0.04 4.32 4.34 2jorA20 THR 15 HG23 -0.02 -0.03 0.05 -0.04 1.22 1.17 2jorA20 ARG 16 H -0.03 0.21 0.17 -0.55 8.46 8.26 2jorA20 ARG 16 HA -0.04 0.13 0.85 -0.75 4.34 4.53 2jorA20 ARG 16 HB2 -0.04 0.02 -0.03 -0.04 1.90 1.81 2jorA20 ARG 16 HB3 -0.07 0.03 -0.01 -0.04 1.80 1.72 2jorA20 ARG 16 HG2 -0.04 0.01 -0.05 -0.04 1.67 1.55 2jorA20 ARG 16 HG3 -0.04 0.04 -0.17 -0.04 1.67 1.46 2jorA20 ARG 16 HD2 -0.03 -0.01 0.13 -0.04 3.22 3.27 2jorA20 ARG 16 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 2jorA20 ARG 17 H -0.02 0.24 0.17 -0.55 8.46 8.29 2jorA20 ARG 17 HA -0.00 0.01 0.11 -0.75 4.34 3.71 2jorA20 ARG 17 HB2 -0.01 -0.04 -0.35 -0.04 1.90 1.46 2jorA20 ARG 17 HB3 -0.00 0.11 0.35 -0.04 1.80 2.22 2jorA20 ARG 17 HG2 0.00 -0.04 0.08 -0.04 1.67 1.67 2jorA20 ARG 17 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.56 2jorA20 ARG 17 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2jorA20 ARG 17 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2jorA20 SER 18 H 0.01 -0.18 0.08 -0.55 8.46 7.83 2jorA20 SER 18 HA 0.02 0.17 0.72 -0.75 4.49 4.64 2jorA20 SER 18 HB2 0.01 0.10 -0.22 -0.04 3.95 3.80 2jorA20 SER 18 HB3 0.02 0.01 -0.13 -0.04 3.93 3.78 2jorA20 CYS 19 H 0.02 -0.28 0.25 -0.55 8.50 7.94 2jorA20 CYS 19 HA 0.09 0.16 0.60 -0.75 4.58 4.68 2jorA20 CYS 19 HB2 0.07 0.05 -0.16 -0.04 2.97 2.89 2jorA20 CYS 19 HB3 0.09 0.07 0.01 -0.04 2.97 3.10 2jorA20 SER 20 H 0.20 0.08 0.17 -0.55 8.46 8.36 2jorA20 SER 20 HA 0.06 0.03 0.61 -0.75 4.49 4.44 2jorA20 SER 20 HB2 0.04 -0.01 0.23 -0.04 3.95 4.17 2jorA20 SER 20 HB3 0.21 0.09 0.08 -0.04 3.93 4.26 2jorA20 LYS 21 H -0.08 0.42 0.45 -0.55 8.42 8.64 2jorA20 LYS 21 HA -0.96 0.14 0.73 -0.75 4.32 3.48 2jorA20 LYS 21 HB2 -0.10 -0.05 -0.17 -0.04 1.87 1.51 2jorA20 LYS 21 HB3 -0.15 -0.08 0.11 -0.04 1.79 1.63 2jorA20 LYS 21 HG2 -0.08 0.03 -0.07 -0.04 1.46 1.30 2jorA20 LYS 21 HG3 -0.07 0.02 -0.16 -0.04 1.46 1.21 2jorA20 LYS 21 HD2 -0.22 -0.06 -0.42 -0.04 1.69 0.94 2jorA20 LYS 21 HD3 -0.59 -0.04 -0.10 -0.04 1.68 0.90 2jorA20 LYS 21 HE2 -0.03 0.04 -0.23 -0.04 2.99 2.73 2jorA20 LYS 21 HE3 0.07 -0.01 -0.15 -0.04 2.99 2.85 2jorA20 VAL 22 H -1.91 0.26 0.04 -0.55 8.24 6.08 2jorA20 VAL 22 HA -0.14 -0.06 1.05 -0.75 4.13 4.23 2jorA20 VAL 22 HB 0.31 0.29 0.17 -0.04 2.12 2.85 2jorA20 VAL 22 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 2jorA20 VAL 22 HG23 0.04 -0.07 -0.22 -0.04 0.95 0.67 2jorA20 ILE 23 H -0.08 0.25 0.17 -0.55 8.25 8.04 2jorA20 ILE 23 HA -0.01 0.17 0.91 -0.75 4.18 4.49 2jorA20 ILE 23 HB -0.03 -0.00 -0.11 -0.04 1.89 1.71 2jorA20 ILE 23 HG12 -0.02 -0.04 -0.22 -0.04 1.49 1.17 2jorA20 ILE 23 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.08 2jorA20 ILE 23 HG23 -0.05 -0.03 0.04 -0.04 0.93 0.85 2jorA20 ILE 23 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2jorA20 THR 24 H -0.02 0.26 0.04 -0.55 8.28 8.01 2jorA20 THR 24 HA -0.03 0.21 0.49 -0.75 4.39 4.31 2jorA20 THR 24 HB -0.08 -0.00 -0.13 -0.04 4.32 4.07 2jorA20 THR 24 HG23 -0.15 0.09 -0.36 -0.04 1.22 0.76 2jorA20 LYS 25 H -0.01 0.97 0.22 -0.55 8.42 9.05 2jorA20 LYS 25 HA -0.00 0.12 0.95 -0.75 4.32 4.64 2jorA20 LYS 25 HB2 -0.00 0.08 0.20 -0.04 1.87 2.11 2jorA20 LYS 25 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 2jorA20 LYS 25 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 2jorA20 LYS 25 HG3 -0.00 0.01 -0.27 -0.04 1.46 1.16 2jorA20 LYS 25 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 2jorA20 LYS 25 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 2jorA20 LYS 25 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2jorA20 LYS 25 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2jorA20 THR 26 H 0.01 0.21 0.11 -0.55 8.28 8.06 2jorA20 THR 26 HA 0.02 0.31 1.13 -0.75 4.39 5.09 2jorA20 THR 26 HB 0.05 -0.09 0.14 -0.04 4.32 4.38 2jorA20 THR 26 HG23 0.04 0.04 -0.13 -0.04 1.22 1.13 2jorA20 VAL 27 H 0.01 0.37 0.20 -0.55 8.24 8.27 2jorA20 VAL 27 HA 0.01 0.15 0.88 -0.75 4.13 4.41 2jorA20 VAL 27 HB 0.00 0.03 -0.00 -0.04 2.12 2.11 2jorA20 VAL 27 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 2jorA20 VAL 27 HG23 0.00 -0.03 0.09 -0.04 0.95 0.97 2jorA20 THR 28 H 0.01 0.22 0.10 -0.55 8.28 8.06 2jorA20 THR 28 HA 0.01 0.28 0.92 -0.75 4.39 4.84 2jorA20 THR 28 HB 0.00 -0.03 0.18 -0.04 4.32 4.44 2jorA20 THR 28 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 2jorA20 ASN 29 H 0.00 0.41 0.11 -0.55 8.53 8.50 2jorA20 ASN 29 HA -0.00 0.16 0.84 -0.75 4.76 5.01 2jorA20 ASN 29 HB2 0.00 0.07 -0.00 -0.04 2.88 2.91 2jorA20 ASN 29 HB3 0.00 -0.05 0.18 -0.04 2.79 2.88 2jorA20 ASN 29 HD21 -0.00 0.07 -0.01 -0.04 7.03 7.05 2jorA20 ASN 29 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 2jorA20 ALA 30 H -0.00 0.24 0.17 -0.55 8.40 8.26 2jorA20 ALA 30 HA -0.00 0.09 0.31 -0.75 4.34 3.98 2jorA20 ALA 30 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2jorA20 ASP 31 H -0.00 -0.11 -1.07 -0.55 8.40 6.67 2jorA20 ASP 31 HA -0.00 0.11 0.44 -0.75 4.63 4.42 2jorA20 ASP 31 HB2 -0.00 -0.01 0.04 -0.04 2.71 2.70 2jorA20 ASP 31 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 2jorA20 GLY 32 H 0.00 0.55 -0.25 -0.55 8.43 8.19 2jorA20 GLY 32 HA2 0.00 -0.00 0.24 -0.51 4.01 3.73 2jorA20 GLY 32 HA3 0.00 0.16 0.77 -0.51 4.01 4.43 2jorA20 ARG 33 H 0.00 0.07 0.07 -0.55 8.46 8.05 2jorA20 ARG 33 HA 0.00 0.19 0.75 -0.75 4.34 4.52 2jorA20 ARG 33 HB2 0.00 -0.09 0.10 -0.04 1.90 1.87 2jorA20 ARG 33 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 2jorA20 ARG 33 HG2 0.00 0.02 0.01 -0.04 1.67 1.67 2jorA20 ARG 33 HG3 0.00 0.05 -0.17 -0.04 1.67 1.51 2jorA20 ARG 33 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.10 2jorA20 ARG 33 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2jorA20 THR 34 H 0.01 0.18 0.10 -0.55 8.28 8.02 2jorA20 THR 34 HA 0.01 0.24 0.74 -0.75 4.39 4.62 2jorA20 THR 34 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2jorA20 THR 34 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.05 2jorA20 GLU 35 H 0.01 0.36 0.26 -0.55 8.60 8.68 2jorA20 GLU 35 HA 0.01 0.20 0.93 -0.75 4.29 4.67 2jorA20 GLU 35 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.04 2jorA20 GLU 35 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 2jorA20 GLU 35 HG2 0.01 0.01 -0.06 -0.04 2.34 2.25 2jorA20 GLU 35 HG3 0.01 0.04 0.09 -0.04 2.34 2.44 2jorA20 THR 36 H 0.01 0.21 0.14 -0.55 8.28 8.09 2jorA20 THR 36 HA 0.01 0.16 0.98 -0.75 4.39 4.79 2jorA20 THR 36 HB 0.01 0.10 -0.02 -0.04 4.32 4.38 2jorA20 THR 36 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.94 2jorA20 THR 37 H 0.00 1.08 0.35 -0.55 8.28 9.17 2jorA20 THR 37 HA -0.00 0.07 0.93 -0.75 4.39 4.63 2jorA20 THR 37 HB -0.00 -0.02 0.07 -0.04 4.32 4.32 2jorA20 THR 37 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 2jorA20 LYS 38 H -0.01 0.12 0.15 -0.55 8.42 8.12 2jorA20 LYS 38 HA -0.01 -0.03 0.36 -0.75 4.32 3.88 2jorA20 LYS 38 HB2 -0.02 0.08 0.05 -0.04 1.87 1.93 2jorA20 LYS 38 HB3 -0.02 0.02 0.18 -0.04 1.79 1.93 2jorA20 LYS 38 HG2 -0.01 -0.13 -0.60 -0.04 1.46 0.68 2jorA20 LYS 38 HG3 -0.01 -0.00 -0.15 -0.04 1.46 1.25 2jorA20 LYS 38 HD2 -0.02 0.02 0.03 -0.04 1.69 1.69 2jorA20 LYS 38 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 2jorA20 LYS 38 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jorA20 LYS 38 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2jorA20 GLU 39 H -0.03 0.07 0.15 -0.55 8.60 8.25 2jorA20 GLU 39 HA -0.05 0.11 0.56 -0.75 4.29 4.15 2jorA20 GLU 39 HB2 -0.02 -0.11 0.18 -0.04 2.09 2.09 2jorA20 GLU 39 HB3 -0.01 0.09 -0.17 -0.04 1.99 1.85 2jorA20 GLU 39 HG2 -0.02 -0.09 -0.08 -0.04 2.34 2.10 2jorA20 GLU 39 HG3 -0.02 0.13 -0.05 -0.04 2.34 2.36 2jorA20 VAL 40 H -0.04 0.15 0.13 -0.55 8.24 7.93 2jorA20 VAL 40 HA -0.06 0.11 0.92 -0.75 4.13 4.34 2jorA20 VAL 40 HB -0.02 0.03 -0.02 -0.04 2.12 2.07 2jorA20 VAL 40 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 2jorA20 VAL 40 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2jorA20 VAL 41 H -0.06 0.40 0.28 -0.55 8.24 8.30 2jorA20 VAL 41 HA -0.02 0.14 0.88 -0.75 4.13 4.38 2jorA20 VAL 41 HB -0.06 0.05 0.20 -0.04 2.12 2.27 2jorA20 VAL 41 HG13 -0.02 -0.04 -0.14 -0.04 0.97 0.74 2jorA20 VAL 41 HG23 -0.03 -0.00 -0.24 -0.04 0.95 0.63 2jorA20 LYS 42 H 0.00 0.22 0.06 -0.55 8.42 8.15 2jorA20 LYS 42 HA 0.02 0.04 0.95 -0.75 4.32 4.57 2jorA20 LYS 42 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 2jorA20 LYS 42 HB3 0.05 0.11 -0.04 -0.04 1.79 1.88 2jorA20 LYS 42 HG2 0.06 -0.02 -0.06 -0.04 1.46 1.40 2jorA20 LYS 42 HG3 0.03 -0.08 -0.30 -0.04 1.46 1.06 2jorA20 LYS 42 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.63 2jorA20 LYS 42 HD3 0.07 0.03 -0.06 -0.04 1.68 1.69 2jorA20 LYS 42 HE2 0.05 -0.03 -0.10 -0.04 2.99 2.87 2jorA20 LYS 42 HE3 0.07 0.00 -0.06 -0.04 2.99 2.96 2jorA20 SER 43 H 0.03 0.12 -0.09 -0.55 8.46 7.97 2jorA20 SER 43 HA 0.02 0.12 0.32 -0.75 4.49 4.20 2jorA20 SER 43 HB2 0.03 -0.26 -0.45 -0.04 3.95 3.23 2jorA20 SER 43 HB3 0.05 0.10 -0.44 -0.04 3.93 3.59 2jorA20 GLU 44 H 0.03 0.09 0.01 -0.55 8.60 8.19 2jorA20 GLU 44 HA 0.03 0.10 0.35 -0.75 4.29 4.02 2jorA20 GLU 44 HB2 0.02 0.00 0.06 -0.04 2.09 2.14 2jorA20 GLU 44 HB3 0.02 0.02 -0.18 -0.04 1.99 1.81 2jorA20 GLU 44 HG2 0.02 0.01 0.03 -0.04 2.34 2.37 2jorA20 GLU 44 HG3 0.02 0.02 -0.01 -0.04 2.34 2.32 2jorA20 ASP 45 H 0.04 0.15 0.09 -0.55 8.40 8.13 2jorA20 ASP 45 HA 0.06 0.05 0.71 -0.75 4.63 4.70 2jorA20 ASP 45 HB2 0.08 0.05 0.04 -0.04 2.71 2.83 2jorA20 ASP 45 HB3 0.06 -0.01 0.18 -0.04 2.70 2.90 2jorA20 GLY 46 H 0.05 -0.03 0.12 -0.55 8.43 8.01 2jorA20 GLY 46 HA2 0.02 0.02 0.27 -0.51 4.01 3.82 2jorA20 GLY 46 HA3 0.02 0.19 0.80 -0.51 4.01 4.51 2jorA20 SER 47 H 0.04 -0.13 0.04 -0.55 8.46 7.87 2jorA20 SER 47 HA 0.02 0.25 0.81 -0.75 4.49 4.82 2jorA20 SER 47 HB2 0.03 0.07 -0.07 -0.04 3.95 3.93 2jorA20 SER 47 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 2jorA20 ASP 48 H 0.04 0.27 0.07 -0.55 8.40 8.24 2jorA20 ASP 48 HA 0.02 0.17 0.87 -0.75 4.63 4.94 2jorA20 ASP 48 HB2 0.02 0.06 -0.04 -0.04 2.71 2.71 2jorA20 ASP 48 HB3 0.04 0.03 0.18 -0.04 2.70 2.91 2jorA20 CYS 49 H 0.03 0.33 0.05 -0.55 8.50 8.36 2jorA20 CYS 49 HA 0.14 0.09 0.77 -0.75 4.58 4.83 2jorA20 CYS 49 HB2 0.09 -0.01 -0.12 -0.04 2.97 2.90 2jorA20 CYS 49 HB3 0.10 0.09 -0.02 -0.04 2.97 3.10 2jorA20 GLY 50 H 0.22 0.20 -0.39 -0.55 8.43 7.92 2jorA20 GLY 50 HA2 -0.01 0.07 0.21 -0.51 4.01 3.76 2jorA20 GLY 50 HA3 -0.18 0.21 0.38 -0.51 4.01 3.91 2jorA20 ASP 51 H -0.03 0.89 -0.59 -0.55 8.40 8.13 2jorA20 ASP 51 HA -0.05 0.05 0.08 -0.75 4.63 3.95 2jorA20 ASP 51 HB2 -0.02 0.06 -0.06 -0.04 2.71 2.64 2jorA20 ASP 51 HB3 -0.05 -0.02 0.03 -0.04 2.70 2.62 2jorA20 ALA 52 H 0.03 -0.14 -0.54 -0.55 8.40 7.21 2jorA20 ALA 52 HA 0.04 0.23 0.48 -0.75 4.34 4.33 2jorA20 ALA 52 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2jorA20 ASP 53 H 0.09 -0.06 -0.36 -0.55 8.40 7.53 2jorA20 ASP 53 HA 0.13 0.20 0.46 -0.75 4.63 4.67 2jorA20 ASP 53 HB2 0.09 0.19 -0.18 -0.04 2.71 2.77 2jorA20 ASP 53 HB3 0.12 0.02 0.19 -0.04 2.70 2.99 2jorA20 PHE 54 H 0.18 0.16 0.21 -0.55 8.34 8.34 2jorA20 PHE 54 HA 0.08 0.04 0.45 -0.75 4.62 4.45 2jorA20 PHE 54 HB2 0.02 -0.19 0.09 -0.04 3.15 3.04 2jorA20 PHE 54 HB3 0.00 0.19 -0.08 -0.04 3.06 3.13 2jorA20 PHE 54 HD2 0.01 -0.06 -0.04 -0.04 7.28 7.15 2jorA20 PHE 54 HE2 -0.10 -0.03 -0.07 -0.04 7.38 7.14 2jorA20 PHE 54 HZ -0.20 0.00 -0.01 -0.04 7.32 7.08 2jorA20 ASP 55 H -2.14 0.26 0.22 -0.55 8.40 6.20 2jorA20 ASP 55 HA -0.18 0.06 0.18 -0.75 4.63 3.93 2jorA20 ASP 55 HB2 -0.62 0.32 0.02 -0.04 2.71 2.39 2jorA20 ASP 55 HB3 -0.02 -0.02 -0.30 -0.04 2.70 2.32 2jorA20 TRP 56 H 0.05 0.06 0.08 -0.55 7.97 7.61 2jorA20 TRP 56 HA -0.45 0.20 0.64 -0.75 4.62 4.25 2jorA20 TRP 56 HB2 -0.10 0.05 0.18 -0.04 3.23 3.32 2jorA20 TRP 56 HB3 -0.17 -0.15 0.26 -0.04 3.23 3.12 2jorA20 TRP 56 HD1 -0.34 0.09 0.01 -0.04 7.22 6.94 2jorA20 TRP 56 HE1 -0.32 0.02 0.00 -0.04 10.20 9.86 2jorA20 TRP 56 HE3 -0.60 -0.02 0.06 -0.04 7.59 6.99 2jorA20 TRP 56 HZ2 -0.20 0.01 0.01 -0.04 7.44 7.22 2jorA20 TRP 56 HZ3 -0.36 0.02 0.03 -0.04 7.13 6.78 2jorA20 TRP 56 HH2 -0.16 0.02 0.01 -0.04 7.19 7.02 2jorA20 HIS 57 H 0.09 -0.13 0.22 -0.55 8.41 8.03 2jorA20 HIS 57 HA 0.08 -0.14 0.44 -0.75 4.63 4.26 2jorA20 HIS 57 HB2 0.06 0.24 0.23 -0.04 3.26 3.74 2jorA20 HIS 57 HB3 0.09 -0.10 -0.01 -0.04 3.20 3.13 2jorA20 HIS 57 HD2 -0.13 -0.13 -0.41 -0.04 6.97 6.26 2jorA20 HIS 57 HE1 -0.02 -0.09 -0.11 -0.04 7.75 7.49 2jorA20 HIS 58 H -0.02 -0.29 -0.88 -0.55 8.41 6.67 2jorA20 HIS 58 HA 0.06 -0.05 0.22 -0.75 4.63 4.10 2jorA20 HIS 58 HB2 -0.17 0.04 -0.29 -0.04 3.26 2.80 2jorA20 HIS 58 HB3 -0.02 0.14 -0.18 -0.04 3.20 3.09 2jorA20 HIS 58 HD2 0.09 -0.07 0.09 -0.04 6.97 7.04 2jorA20 HIS 58 HE1 -0.19 -0.07 0.06 -0.04 7.75 7.50 2jorA20 THR 59 H 0.42 0.05 -0.02 -0.55 8.28 8.19 2jorA20 THR 59 HA 0.04 0.21 0.72 -0.75 4.39 4.61 2jorA20 THR 59 HB -0.19 -0.01 -0.02 -0.04 4.32 4.06 2jorA20 THR 59 HG23 0.17 -0.00 -0.21 -0.04 1.22 1.14 2jorA20 PHE 60 H 0.29 0.11 0.08 -0.55 8.34 8.27 2jorA20 PHE 60 HA 0.01 0.20 0.65 -0.75 4.62 4.72 2jorA20 PHE 60 HB2 -0.01 0.08 0.03 -0.04 3.15 3.21 2jorA20 PHE 60 HB3 -0.02 -0.08 -0.06 -0.04 3.06 2.86 2jorA20 PHE 60 HD2 0.04 -0.00 -0.00 -0.04 7.28 7.28 2jorA20 PHE 60 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 2jorA20 PHE 60 HZ 0.04 0.01 -0.05 -0.04 7.32 7.27 2jorA20 PRO 61 HA -0.10 0.05 0.29 -0.51 4.44 4.18 2jorA20 PRO 61 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 2jorA20 PRO 61 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 2jorA20 PRO 61 HG2 0.03 0.04 0.21 -0.04 2.03 2.27 2jorA20 PRO 61 HG3 0.00 0.10 0.20 -0.04 2.03 2.29 2jorA20 PRO 61 HD2 0.13 0.01 0.19 -0.04 3.68 3.96 2jorA20 PRO 61 HD3 -0.01 0.38 0.20 -0.04 3.65 4.19 2jorA20 SER 62 H 0.04 0.06 -0.05 -0.55 8.46 7.96 2jorA20 SER 62 HA -0.02 0.05 0.37 -0.75 4.49 4.13 2jorA20 SER 62 HB2 -0.01 0.04 0.08 -0.04 3.95 4.01 2jorA20 SER 62 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 2jorA20 ARG 63 H -0.01 0.02 -0.09 -0.55 8.46 7.84 2jorA20 ARG 63 HA -0.03 0.05 0.43 -0.75 4.34 4.03 2jorA20 ARG 63 HB2 -0.05 -0.04 0.12 -0.04 1.90 1.89 2jorA20 ARG 63 HB3 -0.02 -0.03 0.19 -0.04 1.80 1.91 2jorA20 ARG 63 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2jorA20 ARG 63 HG3 0.03 0.02 -0.02 -0.04 1.67 1.66 2jorA20 ARG 63 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 2jorA20 ARG 63 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2jorA20 GLY 64 H -0.10 0.69 0.35 -0.55 8.43 8.83 2jorA20 GLY 64 HA2 -0.11 -0.12 0.34 -0.51 4.01 3.60 2jorA20 GLY 64 HA3 -0.96 0.09 0.50 -0.51 4.01 3.13 2jorA20 ASN 65 H -0.01 0.09 0.02 -0.55 8.53 8.08 2jorA20 ASN 65 HA -0.13 0.19 0.74 -0.75 4.76 4.82 2jorA20 ASN 65 HB2 -0.07 0.11 -0.10 -0.04 2.88 2.78 2jorA20 ASN 65 HB3 -0.05 -0.04 0.19 -0.04 2.79 2.84 2jorA20 ASN 65 HD21 -0.04 0.01 0.04 -0.04 7.03 7.00 2jorA20 ASN 65 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 2jorA20 LEU 66 H -0.05 0.24 -0.18 -0.55 8.37 7.84 2jorA20 LEU 66 HA -0.07 0.16 0.52 -0.75 4.35 4.20 2jorA20 LEU 66 HB2 -0.28 0.07 -0.27 -0.04 1.64 1.12 2jorA20 LEU 66 HB3 -0.35 -0.08 0.12 -0.04 1.64 1.29 2jorA20 LEU 66 HG -0.18 -0.11 0.04 -0.04 1.64 1.34 2jorA20 LEU 66 HD13 -0.25 0.04 0.08 -0.04 0.93 0.75 2jorA20 LEU 66 HD23 -1.03 -0.03 0.07 -0.04 0.89 -0.14 2jorA20 ASP 67 H -0.01 0.23 -0.07 -0.55 8.40 8.01 2jorA20 ASP 67 HA 0.06 0.15 0.77 -0.75 4.63 4.86 2jorA20 ASP 67 HB2 0.00 0.03 -0.04 -0.04 2.71 2.66 2jorA20 ASP 67 HB3 0.01 0.01 0.18 -0.04 2.70 2.85 2jorA20 ASP 68 H 0.10 0.02 0.03 -0.55 8.40 8.01 2jorA20 ASP 68 HA 0.09 0.17 0.61 -0.75 4.63 4.74 2jorA20 ASP 68 HB2 0.11 -0.14 -0.12 -0.04 2.71 2.53 2jorA20 ASP 68 HB3 0.11 0.07 -0.05 -0.04 2.70 2.79 2jorA20 PHE 69 H 0.15 -0.09 0.13 -0.55 8.34 7.97 2jorA20 PHE 69 HA 0.06 -0.07 0.38 -0.75 4.62 4.24 2jorA20 PHE 69 HB2 -0.00 0.04 0.33 -0.04 3.15 3.48 2jorA20 PHE 69 HB3 -0.03 0.03 0.28 -0.04 3.06 3.30 2jorA20 PHE 69 HD2 -0.12 -0.07 0.05 -0.04 7.28 7.10 2jorA20 PHE 69 HE2 -0.11 -0.05 -0.02 -0.04 7.38 7.16 2jorA20 PHE 69 HZ -0.05 -0.02 0.00 -0.04 7.32 7.22 2jorA20 PHE 70 H 0.08 -0.19 0.25 -0.55 8.34 7.93 2jorA20 PHE 70 HA -0.04 0.11 0.38 -0.75 4.62 4.32 2jorA20 PHE 70 HB2 0.07 -0.05 0.25 -0.04 3.15 3.38 2jorA20 PHE 70 HB3 0.05 -0.16 0.18 -0.04 3.06 3.08 2jorA20 PHE 70 HD2 0.12 0.03 0.11 -0.04 7.28 7.50 2jorA20 PHE 70 HE2 0.12 0.03 0.08 -0.04 7.38 7.56 2jorA20 PHE 70 HZ 0.12 0.01 0.04 -0.04 7.32 7.45 2jorA20 HIS 71 H -1.91 0.11 0.23 -0.55 8.41 6.29 2jorA20 HIS 71 HA -0.36 0.29 0.88 -0.75 4.63 4.69 2jorA20 HIS 71 HB2 -0.56 -0.06 0.03 -0.04 3.26 2.63 2jorA20 HIS 71 HB3 -0.21 0.03 0.08 -0.04 3.20 3.05 2jorA20 HIS 71 HD2 -0.40 -0.14 -0.08 -0.04 6.97 6.30 2jorA20 HIS 71 HE1 0.15 -0.02 -0.00 -0.04 7.75 7.84 2jorA20 ARG 72 H 0.03 0.35 0.18 -0.55 8.46 8.47 2jorA20 ARG 72 HA 0.09 0.03 0.55 -0.75 4.34 4.25 2jorA20 ARG 72 HB2 0.27 0.03 -0.37 -0.04 1.90 1.79 2jorA20 ARG 72 HB3 0.15 -0.04 -0.04 -0.04 1.80 1.82 2jorA20 ARG 72 HG2 0.28 0.21 0.17 -0.04 1.67 2.29 2jorA20 ARG 72 HG3 0.30 -0.07 -0.09 -0.04 1.67 1.77 2jorA20 ARG 72 HD2 -0.08 0.01 0.01 -0.04 3.22 3.12 2jorA20 ARG 72 HD3 0.05 -0.12 0.12 -0.04 3.22 3.22 2jorA20 ASP 73 H 0.02 0.07 0.06 -0.55 8.40 8.01 2jorA20 ASP 73 HA 0.02 0.24 0.54 -0.75 4.63 4.67 2jorA20 ASP 73 HB2 0.00 -0.08 0.07 -0.04 2.71 2.67 2jorA20 ASP 73 HB3 0.00 0.04 0.18 -0.04 2.70 2.89 2jorA20 LYS 74 H -0.05 0.19 0.11 -0.55 8.42 8.11 2jorA20 LYS 74 HA -0.08 0.14 0.74 -0.75 4.32 4.37 2jorA20 LYS 74 HB2 -0.04 0.03 -0.13 -0.04 1.87 1.68 2jorA20 LYS 74 HB3 -0.09 -0.03 -0.04 -0.04 1.79 1.60 2jorA20 LYS 74 HG2 -0.23 0.14 -0.05 -0.04 1.46 1.28 2jorA20 LYS 74 HG3 -0.11 -0.04 0.14 -0.04 1.46 1.41 2jorA20 LYS 74 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 2jorA20 LYS 74 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.61 2jorA20 LYS 74 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 2jorA20 LYS 74 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 2jorA20 ASP 75 H -0.20 0.14 0.09 -0.55 8.40 7.88 2jorA20 ASP 75 HA -0.21 0.02 0.39 -0.75 4.63 4.07 2jorA20 ASP 75 HB2 -0.50 0.02 0.16 -0.04 2.71 2.35 2jorA20 ASP 75 HB3 -0.40 -0.05 0.08 -0.04 2.70 2.29 2jorA20 ASP 76 H -0.22 0.19 0.21 -0.55 8.40 8.03 2jorA20 ASP 76 HA -0.26 0.15 0.54 -0.75 4.63 4.30 2jorA20 ASP 76 HB2 -0.29 0.01 0.07 -0.04 2.71 2.46 2jorA20 ASP 76 HB3 -0.34 -0.07 -0.13 -0.04 2.70 2.11 2jorA20 PHE 77 H -0.60 -0.04 -0.67 -0.55 8.34 6.47 2jorA20 PHE 77 HA 0.02 0.02 0.24 -0.75 4.62 4.15 2jorA20 PHE 77 HB2 -0.25 0.22 0.05 -0.04 3.15 3.13 2jorA20 PHE 77 HB3 -0.41 -0.09 0.17 -0.04 3.06 2.68 2jorA20 PHE 77 HD2 -0.15 0.02 -0.23 -0.04 7.28 6.88 2jorA20 PHE 77 HE2 -0.11 -0.01 -0.03 -0.04 7.38 7.19 2jorA20 PHE 77 HZ -0.09 -0.02 -0.02 -0.04 7.32 7.15 2jorA20 PHE 78 H -0.37 -0.22 0.24 -0.55 8.34 7.45 2jorA20 PHE 78 HA 0.04 0.12 0.46 -0.75 4.62 4.49 2jorA20 PHE 78 HB2 0.03 0.00 0.06 -0.04 3.15 3.20 2jorA20 PHE 78 HB3 0.03 0.10 -0.17 -0.04 3.06 2.98 2jorA20 PHE 78 HD2 0.04 -0.00 -0.32 -0.04 7.28 6.96 2jorA20 PHE 78 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 2jorA20 PHE 78 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 2jorA20 THR 79 H -0.57 -0.28 0.14 -0.55 8.28 7.02 2jorA20 THR 79 HA -0.10 0.12 0.22 -0.75 4.39 3.88 2jorA20 THR 79 HB -0.26 0.03 0.08 -0.04 4.32 4.13 2jorA20 THR 79 HG23 -0.12 0.02 0.04 -0.04 1.22 1.12