============================================================================= 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. TYR 5 0.840 -6.161 7.739 -1.357 -99.200 -91.000 PHE 7 1.000 1.511 4.527 -8.819 -99.200 -91.000 TYR 13 0.840 -10.821 -0.531 -3.551 -99.200 -91.000 PHE 26 1.000 0.687 8.927 -5.684 -99.200 -91.000 TRP 28 1.040 -2.825 7.810 1.532 -99.200 -91.000 TRP6 28 1.020 -3.922 6.728 3.369 -99.200 -91.000 PHE 29 1.000 0.679 2.774 -3.203 -99.200 -91.000 HIS 30 0.900 -6.643 1.897 -4.287 -99.200 -91.000 TYR 31 0.840 -5.471 -3.913 2.274 -99.200 -91.000 TRP 44 1.040 1.042 -3.771 1.000 -99.200 -91.000 TRP6 44 1.020 1.448 -5.964 0.126 -99.200 -91.000 TYR 45 0.840 7.740 -2.711 2.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmiA1 GLN 24 H -0.11 0.20 0.13 -0.55 8.47 8.13 2jmiA1 GLN 24 HA -0.09 -0.04 0.15 -0.75 4.36 3.63 2jmiA1 GLN 24 HB2 -0.21 -0.07 -0.07 -0.04 2.15 1.76 2jmiA1 GLN 24 HB3 -0.13 -0.06 -0.02 -0.04 2.02 1.77 2jmiA1 GLN 24 HG2 -0.11 0.03 0.02 -0.04 2.40 2.30 2jmiA1 GLN 24 HG3 -0.14 -0.02 -0.01 -0.04 2.39 2.17 2jmiA1 GLN 24 HE21 -0.05 0.01 0.00 -0.04 6.97 6.89 2jmiA1 GLN 24 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 2jmiA1 GLU 25 H -0.12 0.17 -0.04 -0.55 8.60 8.06 2jmiA1 GLU 25 HA -0.17 0.15 0.78 -0.75 4.29 4.29 2jmiA1 GLU 25 HB2 -0.08 0.04 -0.17 -0.04 2.09 1.84 2jmiA1 GLU 25 HB3 -0.08 -0.01 0.16 -0.04 1.99 2.02 2jmiA1 GLU 25 HG2 -0.09 0.03 -0.12 -0.04 2.34 2.13 2jmiA1 GLU 25 HG3 -0.09 0.02 0.02 -0.04 2.34 2.25 2jmiA1 GLU 26 H -0.33 0.05 -0.15 -0.55 8.60 7.63 2jmiA1 GLU 26 HA -0.11 0.25 0.69 -0.75 4.29 4.36 2jmiA1 GLU 26 HB2 -0.29 -0.07 -0.01 -0.04 2.09 1.68 2jmiA1 GLU 26 HB3 -0.03 0.08 0.11 -0.04 1.99 2.11 2jmiA1 GLU 26 HG2 -0.11 -0.20 -0.79 -0.04 2.34 1.19 2jmiA1 GLU 26 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 2jmiA1 VAL 27 H -0.14 0.20 -0.07 -0.55 8.24 7.68 2jmiA1 VAL 27 HA -0.18 -0.00 -0.08 -0.75 4.13 3.11 2jmiA1 VAL 27 HB -0.05 -0.05 -0.12 -0.04 2.12 1.86 2jmiA1 VAL 27 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 2jmiA1 VAL 27 HG23 -0.08 0.00 -0.18 -0.04 0.95 0.65 2jmiA1 TYR 28 H 0.07 0.26 0.30 -0.55 8.29 8.37 2jmiA1 TYR 28 HA -0.23 0.20 0.89 -0.75 4.56 4.66 2jmiA1 TYR 28 HB2 0.04 -0.21 0.08 -0.04 3.06 2.93 2jmiA1 TYR 28 HB3 -0.15 0.24 -0.07 -0.04 2.98 2.96 2jmiA1 TYR 28 HD2 -0.05 0.12 -0.36 -0.04 7.15 6.82 2jmiA1 TYR 28 HE2 -0.56 0.06 -0.08 -0.04 6.85 6.23 2jmiA1 CYS 29 H -0.65 -0.10 0.14 -0.55 8.50 7.35 2jmiA1 CYS 29 HA -0.75 0.14 0.50 -0.75 4.58 3.72 2jmiA1 CYS 29 HB2 0.10 0.13 0.23 -0.04 2.97 3.39 2jmiA1 CYS 29 HB3 -1.15 -0.33 0.31 -0.04 2.97 1.76 2jmiA1 PHE 30 H 0.18 0.14 0.17 -0.55 8.34 8.28 2jmiA1 PHE 30 HA -0.07 0.18 0.45 -0.75 4.62 4.43 2jmiA1 PHE 30 HB2 0.11 -0.02 0.13 -0.04 3.15 3.32 2jmiA1 PHE 30 HB3 0.04 0.06 0.23 -0.04 3.06 3.35 2jmiA1 PHE 30 HD2 0.17 -0.01 0.06 -0.04 7.28 7.46 2jmiA1 PHE 30 HE2 0.31 -0.02 -0.02 -0.04 7.38 7.60 2jmiA1 PHE 30 HZ 0.39 0.02 -0.08 -0.04 7.32 7.60 2jmiA1 CYS 31 H 0.14 0.12 -1.34 -0.55 8.50 6.87 2jmiA1 CYS 31 HA 0.14 0.25 0.72 -0.75 4.58 4.94 2jmiA1 CYS 31 HB2 0.19 0.01 0.03 -0.04 2.97 3.17 2jmiA1 CYS 31 HB3 0.19 0.14 0.06 -0.04 2.97 3.32 2jmiA1 ARG 32 H 0.05 0.21 -0.24 -0.55 8.46 7.92 2jmiA1 ARG 32 HA -0.01 0.05 0.23 -0.75 4.34 3.86 2jmiA1 ARG 32 HB2 0.03 0.22 0.02 -0.04 1.90 2.13 2jmiA1 ARG 32 HB3 0.01 -0.02 0.19 -0.04 1.80 1.93 2jmiA1 ARG 32 HG2 0.06 0.01 -0.33 -0.04 1.67 1.37 2jmiA1 ARG 32 HG3 0.04 -0.00 -0.08 -0.04 1.67 1.59 2jmiA1 ARG 32 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2jmiA1 ARG 32 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.19 2jmiA1 ASN 33 H 0.09 0.03 -0.30 -0.55 8.53 7.81 2jmiA1 ASN 33 HA -0.08 0.30 0.82 -0.75 4.76 5.05 2jmiA1 ASN 33 HB2 -0.05 -0.07 0.12 -0.04 2.88 2.84 2jmiA1 ASN 33 HB3 -0.02 0.14 -0.03 -0.04 2.79 2.83 2jmiA1 ASN 33 HD21 0.13 -0.01 -0.09 -0.04 7.03 7.01 2jmiA1 ASN 33 HD22 0.03 0.04 -0.08 -0.04 7.74 7.69 2jmiA1 VAL 34 H -0.29 0.25 0.06 -0.55 8.24 7.72 2jmiA1 VAL 34 HA -0.27 -0.09 0.87 -0.75 4.13 3.87 2jmiA1 VAL 34 HB -0.38 0.40 -0.80 -0.04 2.12 1.29 2jmiA1 VAL 34 HG13 -0.34 0.05 -0.24 -0.04 0.97 0.39 2jmiA1 VAL 34 HG23 -1.31 0.02 -0.13 -0.04 0.95 -0.51 2jmiA1 SER 35 H -0.67 0.12 -0.02 -0.55 8.46 7.34 2jmiA1 SER 35 HA -0.33 -0.04 0.30 -0.75 4.49 3.67 2jmiA1 SER 35 HB2 -0.06 -0.03 0.00 -0.04 3.95 3.83 2jmiA1 SER 35 HB3 -0.32 0.01 0.09 -0.04 3.93 3.67 2jmiA1 TYR 36 H -1.26 0.10 0.25 -0.55 8.29 6.83 2jmiA1 TYR 36 HA -0.12 0.17 0.55 -0.75 4.56 4.40 2jmiA1 TYR 36 HB2 -0.08 0.01 -0.02 -0.04 3.06 2.94 2jmiA1 TYR 36 HB3 -0.10 0.05 0.10 -0.04 2.98 2.98 2jmiA1 TYR 36 HD2 -0.13 0.01 0.04 -0.04 7.15 7.03 2jmiA1 TYR 36 HE2 -0.16 -0.19 0.07 -0.04 6.85 6.53 2jmiA1 GLY 37 H -0.13 -0.06 -0.18 -0.55 8.43 7.51 2jmiA1 GLY 37 HA2 -0.04 0.15 0.41 -0.51 4.01 4.01 2jmiA1 GLY 37 HA3 -0.01 0.07 0.33 -0.51 4.01 3.89 2jmiA1 PRO 38 HA -0.29 0.13 0.48 -0.51 4.44 4.24 2jmiA1 PRO 38 HB2 -1.18 -0.03 0.10 -0.04 2.28 1.12 2jmiA1 PRO 38 HB3 -0.17 0.08 0.15 -0.04 2.02 2.04 2jmiA1 PRO 38 HG2 -0.09 -0.10 0.19 -0.04 2.03 1.99 2jmiA1 PRO 38 HG3 -0.00 0.12 0.12 -0.04 2.03 2.22 2jmiA1 PRO 38 HD2 0.05 0.03 0.17 -0.04 3.68 3.89 2jmiA1 PRO 38 HD3 -0.03 0.22 0.16 -0.04 3.65 3.95 2jmiA1 MET 39 H -0.23 0.25 0.27 -0.55 8.47 8.21 2jmiA1 MET 39 HA -0.14 0.12 0.92 -0.75 4.52 4.67 2jmiA1 MET 39 HB2 0.16 0.09 0.01 -0.04 2.15 2.38 2jmiA1 MET 39 HB3 0.39 -0.06 0.07 -0.04 2.03 2.38 2jmiA1 MET 39 HG2 -0.14 0.01 -0.79 -0.04 2.63 1.67 2jmiA1 MET 39 HG3 0.03 0.00 -0.14 -0.04 2.56 2.42 2jmiA1 MET 39 HE3 0.44 -0.04 -0.25 -0.04 2.10 2.21 2jmiA1 VAL 40 H 0.35 0.33 0.24 -0.55 8.24 8.61 2jmiA1 VAL 40 HA 0.15 0.11 0.49 -0.75 4.13 4.12 2jmiA1 VAL 40 HB 0.36 0.14 -0.24 -0.04 2.12 2.34 2jmiA1 VAL 40 HG13 0.31 -0.00 -0.34 -0.04 0.97 0.90 2jmiA1 VAL 40 HG23 0.22 -0.00 -0.00 -0.04 0.95 1.13 2jmiA1 ALA 41 H -0.10 0.22 0.13 -0.55 8.40 8.10 2jmiA1 ALA 41 HA -0.10 -0.01 0.42 -0.75 4.34 3.90 2jmiA1 ALA 41 HB3 -0.70 0.04 0.04 -0.04 1.41 0.75 2jmiA1 CYS 42 H 0.16 0.00 -0.03 -0.55 8.50 8.08 2jmiA1 CYS 42 HA -0.12 -0.36 0.47 -0.75 4.58 3.81 2jmiA1 CYS 42 HB2 0.22 -0.03 0.15 -0.04 2.97 3.27 2jmiA1 CYS 42 HB3 0.05 0.30 0.35 -0.04 2.97 3.64 2jmiA1 ASP 43 H -0.20 0.40 0.44 -0.55 8.40 8.49 2jmiA1 ASP 43 HA -0.13 0.08 0.37 -0.75 4.63 4.20 2jmiA1 ASP 43 HB2 -0.55 0.01 0.04 -0.04 2.71 2.16 2jmiA1 ASP 43 HB3 -0.25 -0.01 0.16 -0.04 2.70 2.55 2jmiA1 ASN 44 H -0.02 0.85 -0.66 -0.55 8.53 8.15 2jmiA1 ASN 44 HA 0.13 0.21 0.79 -0.75 4.76 5.14 2jmiA1 ASN 44 HB2 0.21 0.08 0.06 -0.04 2.88 3.19 2jmiA1 ASN 44 HB3 0.15 -0.23 -0.15 -0.04 2.79 2.52 2jmiA1 ASN 44 HD21 -0.10 0.05 0.01 -0.04 7.03 6.96 2jmiA1 ASN 44 HD22 -0.04 -0.18 -0.27 -0.04 7.74 7.20 2jmiA1 PRO 45 HA -0.01 0.06 0.32 -0.51 4.44 4.30 2jmiA1 PRO 45 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 2jmiA1 PRO 45 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 2jmiA1 PRO 45 HG2 -0.00 0.10 0.05 -0.04 2.03 2.13 2jmiA1 PRO 45 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2jmiA1 PRO 45 HD2 0.02 0.08 0.19 -0.04 3.68 3.92 2jmiA1 PRO 45 HD3 0.04 0.19 0.15 -0.04 3.65 3.99 2jmiA1 ALA 46 H -0.00 0.00 -0.37 -0.55 8.40 7.49 2jmiA1 ALA 46 HA 0.00 0.12 0.44 -0.75 4.34 4.16 2jmiA1 ALA 46 HB3 -0.01 -0.08 -0.02 -0.04 1.41 1.26 2jmiA1 CYS 47 H 0.01 -0.04 -0.04 -0.55 8.50 7.88 2jmiA1 CYS 47 HA 0.07 -0.15 0.39 -0.75 4.58 4.14 2jmiA1 CYS 47 HB2 0.04 0.32 -0.32 -0.04 2.97 2.97 2jmiA1 CYS 47 HB3 0.12 0.31 0.25 -0.04 2.97 3.61 2jmiA1 PRO 48 HA 0.15 0.11 0.29 -0.51 4.44 4.48 2jmiA1 PRO 48 HB2 0.68 0.03 -0.03 -0.04 2.28 2.92 2jmiA1 PRO 48 HB3 0.24 0.04 0.09 -0.04 2.02 2.35 2jmiA1 PRO 48 HG2 0.51 -0.03 0.04 -0.04 2.03 2.51 2jmiA1 PRO 48 HG3 0.13 0.04 0.05 -0.04 2.03 2.20 2jmiA1 PRO 48 HD2 0.17 -0.04 0.19 -0.04 3.68 3.95 2jmiA1 PRO 48 HD3 0.10 0.12 0.07 -0.04 3.65 3.91 2jmiA1 PHE 49 H 0.56 -0.04 -0.51 -0.55 8.34 7.80 2jmiA1 PHE 49 HA 0.10 0.26 0.80 -0.75 4.62 5.02 2jmiA1 PHE 49 HB2 0.24 -0.08 -0.07 -0.04 3.15 3.20 2jmiA1 PHE 49 HB3 -0.30 -0.18 0.07 -0.04 3.06 2.61 2jmiA1 PHE 49 HD2 0.03 -0.14 -0.14 -0.04 7.28 6.99 2jmiA1 PHE 49 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.35 2jmiA1 PHE 49 HZ -0.04 -0.01 0.03 -0.04 7.32 7.26 2jmiA1 GLU 50 H 0.22 0.19 0.11 -0.55 8.60 8.57 2jmiA1 GLU 50 HA 0.13 0.03 0.88 -0.75 4.29 4.57 2jmiA1 GLU 50 HB2 -0.11 0.01 0.05 -0.04 2.09 2.01 2jmiA1 GLU 50 HB3 -0.38 -0.03 0.22 -0.04 1.99 1.76 2jmiA1 GLU 50 HG2 -0.05 0.11 0.10 -0.04 2.34 2.47 2jmiA1 GLU 50 HG3 -0.02 0.11 -0.29 -0.04 2.34 2.10 2jmiA1 TRP 51 H 0.06 0.17 -0.06 -0.55 7.97 7.60 2jmiA1 TRP 51 HA 0.05 0.18 0.59 -0.75 4.62 4.68 2jmiA1 TRP 51 HB2 -0.54 -0.02 0.00 -0.04 3.23 2.64 2jmiA1 TRP 51 HB3 -0.55 -0.09 -0.02 -0.04 3.23 2.53 2jmiA1 TRP 51 HD1 -0.34 -0.06 -0.17 -0.04 7.22 6.61 2jmiA1 TRP 51 HE1 -0.16 0.01 -0.02 -0.04 10.20 9.98 2jmiA1 TRP 51 HE3 0.06 -0.09 -0.04 -0.04 7.59 7.48 2jmiA1 TRP 51 HZ2 -0.03 0.02 -0.01 -0.04 7.44 7.38 2jmiA1 TRP 51 HZ3 0.06 -0.02 -0.09 -0.04 7.13 7.03 2jmiA1 TRP 51 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 2jmiA1 PHE 52 H 0.47 0.75 0.30 -0.55 8.34 9.31 2jmiA1 PHE 52 HA -0.28 -0.05 0.86 -0.75 4.62 4.39 2jmiA1 PHE 52 HB2 0.22 0.07 -0.02 -0.04 3.15 3.37 2jmiA1 PHE 52 HB3 0.10 0.04 0.10 -0.04 3.06 3.25 2jmiA1 PHE 52 HD2 0.14 0.00 -0.14 -0.04 7.28 7.25 2jmiA1 PHE 52 HE2 0.33 0.01 -0.28 -0.04 7.38 7.40 2jmiA1 PHE 52 HZ 0.38 -0.02 -0.11 -0.04 7.32 7.53 2jmiA1 HIS 53 H -0.74 0.06 0.18 -0.55 8.41 7.36 2jmiA1 HIS 53 HA 0.02 0.27 0.79 -0.75 4.63 4.96 2jmiA1 HIS 53 HB2 0.15 -0.18 0.02 -0.04 3.26 3.21 2jmiA1 HIS 53 HB3 -0.73 0.07 0.14 -0.04 3.20 2.63 2jmiA1 HIS 53 HD2 -0.23 0.02 -0.56 -0.04 6.97 6.16 2jmiA1 HIS 53 HE1 -0.04 0.17 -0.06 -0.04 7.75 7.78 2jmiA1 TYR 54 H 0.22 0.41 0.23 -0.55 8.29 8.59 2jmiA1 TYR 54 HA -0.11 0.08 0.33 -0.75 4.56 4.11 2jmiA1 TYR 54 HB2 0.07 0.00 0.12 -0.04 3.06 3.22 2jmiA1 TYR 54 HB3 -0.06 0.18 0.01 -0.04 2.98 3.08 2jmiA1 TYR 54 HD2 -0.06 -0.07 -0.28 -0.04 7.15 6.71 2jmiA1 TYR 54 HE2 -0.04 -0.07 -0.32 -0.04 6.85 6.38 2jmiA1 GLY 55 H 0.53 -0.02 -0.08 -0.55 8.43 8.30 2jmiA1 GLY 55 HA2 0.14 0.19 0.44 -0.51 4.01 4.27 2jmiA1 GLY 55 HA3 0.21 0.01 0.26 -0.51 4.01 3.97 2jmiA1 CYS 56 H 0.40 -0.20 -0.61 -0.55 8.50 7.55 2jmiA1 CYS 56 HA 0.27 0.11 0.44 -0.75 4.58 4.64 2jmiA1 CYS 56 HB2 0.38 -0.22 0.14 -0.04 2.97 3.23 2jmiA1 CYS 56 HB3 0.26 0.09 0.02 -0.04 2.97 3.30 2jmiA1 VAL 57 H 0.20 0.34 -0.15 -0.55 8.24 8.08 2jmiA1 VAL 57 HA 0.19 0.12 0.70 -0.75 4.13 4.38 2jmiA1 VAL 57 HB 0.37 -0.13 0.13 -0.04 2.12 2.44 2jmiA1 VAL 57 HG13 0.36 -0.05 0.00 -0.04 0.97 1.24 2jmiA1 VAL 57 HG23 -0.27 0.01 -0.18 -0.04 0.95 0.48 2jmiA1 GLY 58 H -0.06 0.10 0.01 -0.55 8.43 7.94 2jmiA1 GLY 58 HA2 -0.09 0.23 0.77 -0.51 4.01 4.41 2jmiA1 GLY 58 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 2jmiA1 LEU 59 H -0.28 0.37 0.15 -0.55 8.37 8.06 2jmiA1 LEU 59 HA -0.30 0.09 0.30 -0.75 4.35 3.69 2jmiA1 LEU 59 HB2 -0.74 -0.15 0.08 -0.04 1.64 0.78 2jmiA1 LEU 59 HB3 -1.01 0.21 0.28 -0.04 1.64 1.08 2jmiA1 LEU 59 HG -2.83 0.07 -0.54 -0.04 1.64 -1.70 2jmiA1 LEU 59 HD13 -1.04 -0.01 -0.36 -0.04 0.93 -0.51 2jmiA1 LEU 59 HD23 -1.76 -0.01 -0.25 -0.04 0.89 -1.17 2jmiA1 LYS 60 H -0.30 0.27 0.08 -0.55 8.42 7.91 2jmiA1 LYS 60 HA -0.00 0.08 0.71 -0.75 4.32 4.36 2jmiA1 LYS 60 HB2 -0.04 0.01 0.03 -0.04 1.87 1.84 2jmiA1 LYS 60 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 2jmiA1 LYS 60 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 2jmiA1 LYS 60 HG3 -0.07 -0.12 -0.74 -0.04 1.46 0.49 2jmiA1 LYS 60 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2jmiA1 LYS 60 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2jmiA1 LYS 60 HE2 0.00 0.02 -0.04 -0.04 2.99 2.94 2jmiA1 LYS 60 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2jmiA1 GLN 61 H 0.41 0.15 0.07 -0.55 8.47 8.55 2jmiA1 GLN 61 HA 0.28 0.02 0.29 -0.75 4.36 4.20 2jmiA1 GLN 61 HB2 0.07 -0.07 -0.37 -0.04 2.15 1.74 2jmiA1 GLN 61 HB3 0.06 0.09 0.08 -0.04 2.02 2.21 2jmiA1 GLN 61 HG2 0.09 -0.05 0.06 -0.04 2.40 2.47 2jmiA1 GLN 61 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 2jmiA1 GLN 61 HE21 0.09 -0.06 0.05 -0.04 6.97 7.00 2jmiA1 GLN 61 HE22 0.08 0.04 0.04 -0.04 7.69 7.81 2jmiA1 ALA 62 H -0.34 -0.16 -0.72 -0.55 8.40 6.63 2jmiA1 ALA 62 HA -0.23 -0.07 0.10 -0.75 4.34 3.38 2jmiA1 ALA 62 HB3 0.14 0.05 -0.19 -0.04 1.41 1.37 2jmiA1 PRO 63 HA 0.04 0.02 0.29 -0.51 4.44 4.28 2jmiA1 PRO 63 HB2 0.18 0.07 -0.04 -0.04 2.28 2.44 2jmiA1 PRO 63 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 2jmiA1 PRO 63 HG2 0.16 0.06 0.07 -0.04 2.03 2.28 2jmiA1 PRO 63 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2jmiA1 PRO 63 HD2 -0.02 0.09 0.05 -0.04 3.68 3.75 2jmiA1 PRO 63 HD3 -0.21 -0.09 0.01 -0.04 3.65 3.31 2jmiA1 LYS 64 H 0.04 0.10 0.15 -0.55 8.42 8.16 2jmiA1 LYS 64 HA 0.03 -0.01 0.36 -0.75 4.32 3.94 2jmiA1 LYS 64 HB2 0.04 0.34 -0.05 -0.04 1.87 2.15 2jmiA1 LYS 64 HB3 0.02 -0.03 0.23 -0.04 1.79 1.98 2jmiA1 LYS 64 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 2jmiA1 LYS 64 HG3 0.05 -0.10 -0.19 -0.04 1.46 1.19 2jmiA1 LYS 64 HD2 0.05 0.04 -0.06 -0.04 1.69 1.68 2jmiA1 LYS 64 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 2jmiA1 LYS 64 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 2jmiA1 LYS 64 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2jmiA1 GLY 65 H 0.04 0.18 -0.37 -0.55 8.43 7.74 2jmiA1 GLY 65 HA2 0.04 0.04 0.40 -0.51 4.01 3.98 2jmiA1 GLY 65 HA3 0.02 -0.00 0.48 -0.51 4.01 4.00 2jmiA1 LYS 66 H -0.00 0.64 -0.24 -0.55 8.42 8.26 2jmiA1 LYS 66 HA -0.03 0.03 0.76 -0.75 4.32 4.32 2jmiA1 LYS 66 HB2 -0.10 0.04 0.13 -0.04 1.87 1.89 2jmiA1 LYS 66 HB3 -0.23 -0.00 -0.02 -0.04 1.79 1.50 2jmiA1 LYS 66 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.33 2jmiA1 LYS 66 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 2jmiA1 LYS 66 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 2jmiA1 LYS 66 HD3 -0.11 0.02 0.02 -0.04 1.68 1.56 2jmiA1 LYS 66 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2jmiA1 LYS 66 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2jmiA1 TRP 67 H 0.05 0.16 0.14 -0.55 7.97 7.77 2jmiA1 TRP 67 HA -0.17 0.23 0.77 -0.75 4.62 4.70 2jmiA1 TRP 67 HB2 -0.12 0.03 -0.21 -0.04 3.23 2.89 2jmiA1 TRP 67 HB3 -0.08 -0.02 -0.13 -0.04 3.23 2.96 2jmiA1 TRP 67 HD1 -0.05 -0.08 -0.76 -0.04 7.22 6.29 2jmiA1 TRP 67 HE1 -0.07 -0.01 -0.54 -0.04 10.20 9.55 2jmiA1 TRP 67 HE3 -0.07 0.05 -0.03 -0.04 7.59 7.51 2jmiA1 TRP 67 HZ2 -0.02 -0.18 -0.11 -0.04 7.44 7.10 2jmiA1 TRP 67 HZ3 -0.03 -0.01 0.05 -0.04 7.13 7.09 2jmiA1 TRP 67 HH2 -0.02 -0.03 0.06 -0.04 7.19 7.16 2jmiA1 TYR 68 H -1.40 0.20 -0.03 -0.55 8.29 6.50 2jmiA1 TYR 68 HA -0.43 0.09 0.62 -0.75 4.56 4.09 2jmiA1 TYR 68 HB2 -0.89 0.02 -0.01 -0.04 3.06 2.14 2jmiA1 TYR 68 HB3 -0.49 -0.12 -0.47 -0.04 2.98 1.85 2jmiA1 TYR 68 HD2 -0.32 -0.02 -0.20 -0.04 7.15 6.57 2jmiA1 TYR 68 HE2 -0.13 0.07 -0.04 -0.04 6.85 6.70 2jmiA1 CYS 69 H -0.24 0.16 0.03 -0.55 8.50 7.90 2jmiA1 CYS 69 HA -0.26 0.07 0.07 -0.75 4.58 3.70 2jmiA1 CYS 69 HB2 -1.68 -0.01 -0.12 -0.04 2.97 1.13 2jmiA1 CYS 69 HB3 -1.21 -0.02 -0.01 -0.04 2.97 1.68 2jmiA1 SER 70 H -0.27 0.04 -0.64 -0.55 8.46 7.04 2jmiA1 SER 70 HA 0.18 0.21 0.60 -0.75 4.49 4.74 2jmiA1 SER 70 HB2 -0.06 -0.24 -0.00 -0.04 3.95 3.60 2jmiA1 SER 70 HB3 0.04 0.02 0.14 -0.04 3.93 4.09 2jmiA1 LYS 71 H 0.08 0.26 0.16 -0.55 8.42 8.36 2jmiA1 LYS 71 HA -0.13 0.14 0.37 -0.75 4.32 3.94 2jmiA1 LYS 71 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 2jmiA1 LYS 71 HB3 -0.02 0.07 0.11 -0.04 1.79 1.91 2jmiA1 LYS 71 HG2 0.10 0.05 0.08 -0.04 1.46 1.66 2jmiA1 LYS 71 HG3 0.14 -0.04 0.13 -0.04 1.46 1.65 2jmiA1 LYS 71 HD2 0.06 0.01 0.04 -0.04 1.69 1.75 2jmiA1 LYS 71 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 2jmiA1 LYS 71 HE2 0.08 0.03 0.01 -0.04 2.99 3.07 2jmiA1 LYS 71 HE3 0.12 0.02 0.02 -0.04 2.99 3.11 2jmiA1 ASP 72 H -0.06 -0.06 -0.70 -0.55 8.40 7.03 2jmiA1 ASP 72 HA -0.10 0.21 0.75 -0.75 4.63 4.73 2jmiA1 ASP 72 HB2 -0.06 -0.05 0.05 -0.04 2.71 2.62 2jmiA1 ASP 72 HB3 -0.06 0.06 -0.01 -0.04 2.70 2.65 2jmiA1 CYS 73 H -0.11 -0.01 -0.07 -0.55 8.50 7.76 2jmiA1 CYS 73 HA -0.08 0.03 0.30 -0.75 4.58 4.08 2jmiA1 CYS 73 HB2 -0.21 0.03 0.04 -0.04 2.97 2.79 2jmiA1 CYS 73 HB3 -0.20 -0.09 -0.28 -0.04 2.97 2.35 2jmiA1 LYS 74 H -0.26 0.10 -1.26 -0.55 8.42 6.45 2jmiA1 LYS 74 HA -1.22 0.15 0.62 -0.75 4.32 3.12 2jmiA1 LYS 74 HB2 -0.50 -0.04 -0.04 -0.04 1.87 1.24 2jmiA1 LYS 74 HB3 -0.38 0.09 0.03 -0.04 1.79 1.49 2jmiA1 LYS 74 HG2 -0.92 0.01 -0.07 -0.04 1.46 0.43 2jmiA1 LYS 74 HG3 -0.72 0.00 -0.04 -0.04 1.46 0.66 2jmiA1 LYS 74 HD2 -0.28 0.02 -0.11 -0.04 1.69 1.27 2jmiA1 LYS 74 HD3 -0.27 0.02 -0.07 -0.04 1.68 1.32 2jmiA1 LYS 74 HE2 -0.20 -0.01 -0.02 -0.04 2.99 2.72 2jmiA1 LYS 74 HE3 -0.23 -0.01 0.01 -0.04 2.99 2.72 2jmiA1 GLU 75 H -0.24 0.17 0.08 -0.55 8.60 8.06 2jmiA1 GLU 75 HA -0.19 0.09 0.46 -0.75 4.29 3.90 2jmiA1 GLU 75 HB2 -0.13 0.11 0.25 -0.04 2.09 2.28 2jmiA1 GLU 75 HB3 -0.11 -0.06 0.21 -0.04 1.99 1.99 2jmiA1 GLU 75 HG2 -0.09 -0.00 -0.09 -0.04 2.34 2.12 2jmiA1 GLU 75 HG3 -0.10 0.02 0.08 -0.04 2.34 2.31 2jmiA1 ILE 76 H -0.14 0.95 -0.05 -0.55 8.25 8.45 2jmiA1 ILE 76 HA -0.07 0.07 0.34 -0.75 4.18 3.77 2jmiA1 ILE 76 HB -0.07 -0.03 -0.09 -0.04 1.89 1.66 2jmiA1 ILE 76 HG12 -0.05 0.05 -0.05 -0.04 1.49 1.39 2jmiA1 ILE 76 HG13 -0.08 0.10 -0.08 -0.04 1.21 1.10 2jmiA1 ILE 76 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 2jmiA1 ILE 76 HD13 -0.04 -0.08 -0.27 -0.04 0.88 0.44 2jmiA1 ALA 77 H -0.19 0.21 -0.64 -0.55 8.40 7.24 2jmiA1 ALA 77 HA -0.07 -0.04 0.45 -0.75 4.34 3.92 2jmiA1 ALA 77 HB3 -0.16 0.02 0.11 -0.04 1.41 1.34 2jmiA1 ASN 78 H -0.18 0.21 -0.24 -0.55 8.53 7.77 2jmiA1 ASN 78 HA -0.10 0.12 0.51 -0.75 4.76 4.54 2jmiA1 ASN 78 HB2 -0.17 -0.04 0.13 -0.04 2.88 2.75 2jmiA1 ASN 78 HB3 -0.11 0.04 0.12 -0.04 2.79 2.79 2jmiA1 ASN 78 HD21 -0.10 -0.06 0.01 -0.04 7.03 6.84 2jmiA1 ASN 78 HD22 -0.07 -0.03 0.01 -0.04 7.74 7.61 2jmiA1 GLN 79 H -0.09 0.29 -0.23 -0.55 8.47 7.90 2jmiA1 GLN 79 HA -0.05 0.05 0.41 -0.75 4.36 4.02 2jmiA1 GLN 79 HB2 -0.06 -0.06 0.07 -0.04 2.15 2.06 2jmiA1 GLN 79 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 2jmiA1 GLN 79 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 2jmiA1 GLN 79 HG3 -0.04 -0.02 0.06 -0.04 2.39 2.36 2jmiA1 GLN 79 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 2jmiA1 GLN 79 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56 2jmiA1 ARG 80 H -0.05 0.15 -0.56 -0.55 8.46 7.44 2jmiA1 ARG 80 HA -0.03 0.08 0.78 -0.75 4.34 4.43 2jmiA1 ARG 80 HB2 -0.03 0.04 0.03 -0.04 1.90 1.90 2jmiA1 ARG 80 HB3 -0.02 -0.15 0.07 -0.04 1.80 1.66 2jmiA1 ARG 80 HG2 -0.02 0.00 -0.09 -0.04 1.67 1.52 2jmiA1 ARG 80 HG3 -0.03 0.03 -0.22 -0.04 1.67 1.41 2jmiA1 ARG 80 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 2jmiA1 ARG 80 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.06 2jmiA1 SER 81 H -0.02 0.02 0.07 -0.55 8.46 7.98 2jmiA1 SER 81 HA -0.02 -0.12 0.40 -0.75 4.49 4.01 2jmiA1 SER 81 HB2 -0.02 -0.08 -0.16 -0.04 3.95 3.66 2jmiA1 SER 81 HB3 -0.02 0.27 0.20 -0.04 3.93 4.34 2jmiA1 LYS 82 H -0.02 0.03 0.09 -0.55 8.42 7.97 2jmiA1 LYS 82 HA -0.02 -0.03 0.30 -0.75 4.32 3.82 2jmiA1 LYS 82 HB2 -0.01 -0.08 -0.11 -0.04 1.87 1.63 2jmiA1 LYS 82 HB3 -0.02 0.25 0.17 -0.04 1.79 2.15 2jmiA1 LYS 82 HG2 -0.02 0.02 0.11 -0.04 1.46 1.53 2jmiA1 LYS 82 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 2jmiA1 LYS 82 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2jmiA1 LYS 82 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2jmiA1 LYS 82 HE2 -0.02 0.11 0.06 -0.04 2.99 3.10 2jmiA1 LYS 82 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.97 2jmiA1 SER 83 H -0.02 -0.04 -0.27 -0.55 8.46 7.58 2jmiA1 SER 83 HA -0.02 -0.01 0.07 -0.75 4.49 3.77 2jmiA1 SER 83 HB2 -0.02 0.25 0.16 -0.04 3.95 4.29 2jmiA1 SER 83 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.85