============================================================================= 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 -5.236 7.658 -1.873 -99.200 -91.000 PHE 7 1.000 -0.471 6.606 -11.624 -99.200 -91.000 TYR 13 0.840 -10.779 -0.588 -4.079 -99.200 -91.000 PHE 26 1.000 1.327 8.523 -6.251 -99.200 -91.000 TRP 28 1.040 -2.858 7.678 1.803 -99.200 -91.000 TRP6 28 1.020 -3.680 6.470 3.700 -99.200 -91.000 PHE 29 1.000 0.817 2.862 -2.653 -99.200 -91.000 HIS 30 0.900 -6.687 1.567 -4.403 -99.200 -91.000 TYR 31 0.840 -5.307 -4.002 2.340 -99.200 -91.000 TRP 44 1.040 1.036 -3.855 0.936 -99.200 -91.000 TRP6 44 1.020 1.403 -5.997 -0.067 -99.200 -91.000 TYR 45 0.840 7.944 -2.710 2.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmiA12 GLN 24 H -0.01 0.14 0.13 -0.55 8.47 8.18 2jmiA12 GLN 24 HA 0.04 -0.05 0.18 -0.75 4.36 3.77 2jmiA12 GLN 24 HB2 -0.05 -0.03 0.06 -0.04 2.15 2.09 2jmiA12 GLN 24 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.01 2jmiA12 GLN 24 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.30 2jmiA12 GLN 24 HG3 -0.08 -0.01 -0.30 -0.04 2.39 1.95 2jmiA12 GLN 24 HE21 -0.09 -0.01 -0.11 -0.04 6.97 6.73 2jmiA12 GLN 24 HE22 -0.07 0.00 -0.04 -0.04 7.69 7.54 2jmiA12 GLU 25 H -0.10 0.17 0.14 -0.55 8.60 8.26 2jmiA12 GLU 25 HA -0.15 0.22 0.94 -0.75 4.29 4.54 2jmiA12 GLU 25 HB2 -0.32 0.06 0.11 -0.04 2.09 1.90 2jmiA12 GLU 25 HB3 -0.26 -0.03 0.06 -0.04 1.99 1.73 2jmiA12 GLU 25 HG2 -0.06 0.09 -0.08 -0.04 2.34 2.25 2jmiA12 GLU 25 HG3 0.00 -0.07 -0.36 -0.04 2.34 1.87 2jmiA12 GLU 26 H -0.21 0.22 0.05 -0.55 8.60 8.12 2jmiA12 GLU 26 HA -0.34 0.18 0.78 -0.75 4.29 4.16 2jmiA12 GLU 26 HB2 -0.15 0.02 0.01 -0.04 2.09 1.93 2jmiA12 GLU 26 HB3 -0.14 0.04 0.13 -0.04 1.99 1.98 2jmiA12 GLU 26 HG2 -0.14 -0.06 0.06 -0.04 2.34 2.16 2jmiA12 GLU 26 HG3 -0.17 0.03 0.00 -0.04 2.34 2.16 2jmiA12 VAL 27 H -0.63 0.28 -0.69 -0.55 8.24 6.65 2jmiA12 VAL 27 HA -0.22 0.22 -0.10 -0.75 4.13 3.27 2jmiA12 VAL 27 HB -0.23 -0.04 -0.15 -0.04 2.12 1.65 2jmiA12 VAL 27 HG13 -0.17 -0.00 -0.25 -0.04 0.97 0.50 2jmiA12 VAL 27 HG23 -0.14 0.00 -0.31 -0.04 0.95 0.47 2jmiA12 TYR 28 H 0.11 0.36 0.16 -0.55 8.29 8.37 2jmiA12 TYR 28 HA -0.22 0.27 0.90 -0.75 4.56 4.76 2jmiA12 TYR 28 HB2 0.07 -0.19 -0.02 -0.04 3.06 2.88 2jmiA12 TYR 28 HB3 -0.11 0.47 -0.06 -0.04 2.98 3.23 2jmiA12 TYR 28 HD2 -0.20 -0.10 0.03 -0.04 7.15 6.84 2jmiA12 TYR 28 HE2 -0.27 0.01 0.02 -0.04 6.85 6.58 2jmiA12 CYS 29 H 0.47 0.08 0.16 -0.55 8.50 8.66 2jmiA12 CYS 29 HA -0.01 0.19 0.46 -0.75 4.58 4.47 2jmiA12 CYS 29 HB2 0.17 0.15 0.24 -0.04 2.97 3.48 2jmiA12 CYS 29 HB3 -0.37 -0.24 0.28 -0.04 2.97 2.60 2jmiA12 PHE 30 H 0.04 0.33 -1.28 -0.55 8.34 6.87 2jmiA12 PHE 30 HA -0.08 0.05 0.25 -0.75 4.62 4.09 2jmiA12 PHE 30 HB2 0.02 -0.01 -0.39 -0.04 3.15 2.73 2jmiA12 PHE 30 HB3 0.03 0.05 0.12 -0.04 3.06 3.23 2jmiA12 PHE 30 HD2 -0.12 0.05 0.04 -0.04 7.28 7.21 2jmiA12 PHE 30 HE2 0.11 0.02 0.01 -0.04 7.38 7.47 2jmiA12 PHE 30 HZ 0.11 0.01 0.00 -0.04 7.32 7.41 2jmiA12 CYS 31 H 0.00 -0.14 -1.15 -0.55 8.50 6.67 2jmiA12 CYS 31 HA 0.05 0.21 0.40 -0.75 4.58 4.49 2jmiA12 CYS 31 HB2 0.05 -0.12 -0.04 -0.04 2.97 2.83 2jmiA12 CYS 31 HB3 0.04 0.13 0.12 -0.04 2.97 3.22 2jmiA12 ARG 32 H -0.07 -0.11 -1.21 -0.55 8.46 6.52 2jmiA12 ARG 32 HA -0.13 0.01 0.20 -0.75 4.34 3.66 2jmiA12 ARG 32 HB2 -0.01 0.30 0.25 -0.04 1.90 2.39 2jmiA12 ARG 32 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.78 2jmiA12 ARG 32 HG2 -0.14 -0.02 -0.06 -0.04 1.67 1.41 2jmiA12 ARG 32 HG3 -0.03 0.07 -0.44 -0.04 1.67 1.23 2jmiA12 ARG 32 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.14 2jmiA12 ARG 32 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2jmiA12 ASN 33 H 0.09 -0.09 -0.95 -0.55 8.53 7.03 2jmiA12 ASN 33 HA 0.02 0.32 0.81 -0.75 4.76 5.16 2jmiA12 ASN 33 HB2 0.34 -0.07 0.12 -0.04 2.88 3.23 2jmiA12 ASN 33 HB3 0.13 0.09 -0.00 -0.04 2.79 2.97 2jmiA12 ASN 33 HD21 0.12 0.03 0.01 -0.04 7.03 7.15 2jmiA12 ASN 33 HD22 0.09 0.03 -0.07 -0.04 7.74 7.75 2jmiA12 VAL 34 H -0.01 0.22 0.02 -0.55 8.24 7.92 2jmiA12 VAL 34 HA -0.41 -0.04 0.73 -0.75 4.13 3.65 2jmiA12 VAL 34 HB -0.29 0.37 -1.10 -0.04 2.12 1.06 2jmiA12 VAL 34 HG13 -0.25 0.02 -0.29 -0.04 0.97 0.41 2jmiA12 VAL 34 HG23 -0.63 -0.01 -0.20 -0.04 0.95 0.08 2jmiA12 SER 35 H -0.40 0.20 -0.07 -0.55 8.46 7.64 2jmiA12 SER 35 HA -0.73 -0.06 0.27 -0.75 4.49 3.22 2jmiA12 SER 35 HB2 -0.20 -0.04 -0.02 -0.04 3.95 3.66 2jmiA12 SER 35 HB3 -0.23 0.06 0.09 -0.04 3.93 3.81 2jmiA12 TYR 36 H -1.44 0.16 0.28 -0.55 8.29 6.74 2jmiA12 TYR 36 HA -0.09 0.09 0.35 -0.75 4.56 4.15 2jmiA12 TYR 36 HB2 -0.05 -0.01 0.04 -0.04 3.06 3.01 2jmiA12 TYR 36 HB3 -0.04 0.05 0.09 -0.04 2.98 3.04 2jmiA12 TYR 36 HD2 -0.01 -0.02 0.06 -0.04 7.15 7.14 2jmiA12 TYR 36 HE2 0.14 -0.21 0.06 -0.04 6.85 6.80 2jmiA12 GLY 37 H -0.06 -0.05 -0.27 -0.55 8.43 7.50 2jmiA12 GLY 37 HA2 -0.06 0.17 0.46 -0.51 4.01 4.06 2jmiA12 GLY 37 HA3 -0.02 0.04 0.30 -0.51 4.01 3.82 2jmiA12 PRO 38 HA -0.27 0.13 0.45 -0.51 4.44 4.23 2jmiA12 PRO 38 HB2 -0.92 -0.04 0.10 -0.04 2.28 1.38 2jmiA12 PRO 38 HB3 -0.13 0.08 0.14 -0.04 2.02 2.07 2jmiA12 PRO 38 HG2 -0.08 -0.11 0.19 -0.04 2.03 1.99 2jmiA12 PRO 38 HG3 0.00 0.12 0.12 -0.04 2.03 2.22 2jmiA12 PRO 38 HD2 0.02 0.01 0.17 -0.04 3.68 3.85 2jmiA12 PRO 38 HD3 -0.03 0.22 0.15 -0.04 3.65 3.94 2jmiA12 MET 39 H -0.25 0.26 0.28 -0.55 8.47 8.21 2jmiA12 MET 39 HA -0.25 0.11 0.93 -0.75 4.52 4.56 2jmiA12 MET 39 HB2 -0.08 0.15 -0.07 -0.04 2.15 2.11 2jmiA12 MET 39 HB3 0.25 0.03 0.00 -0.04 2.03 2.28 2jmiA12 MET 39 HG2 0.03 0.13 0.08 -0.04 2.63 2.83 2jmiA12 MET 39 HG3 -0.20 -0.16 -0.17 -0.04 2.56 1.99 2jmiA12 MET 39 HE3 0.05 -0.05 -0.51 -0.04 2.10 1.55 2jmiA12 VAL 40 H 0.35 0.45 0.30 -0.55 8.24 8.80 2jmiA12 VAL 40 HA 0.20 0.13 0.53 -0.75 4.13 4.25 2jmiA12 VAL 40 HB 0.40 0.10 -0.25 -0.04 2.12 2.33 2jmiA12 VAL 40 HG13 0.40 0.00 -0.35 -0.04 0.97 0.98 2jmiA12 VAL 40 HG23 0.23 -0.04 0.01 -0.04 0.95 1.11 2jmiA12 ALA 41 H -0.05 0.20 0.13 -0.55 8.40 8.13 2jmiA12 ALA 41 HA -0.11 0.03 0.54 -0.75 4.34 4.05 2jmiA12 ALA 41 HB3 -0.69 0.03 0.09 -0.04 1.41 0.80 2jmiA12 CYS 42 H 0.15 0.03 -0.02 -0.55 8.50 8.11 2jmiA12 CYS 42 HA -0.20 -0.42 0.50 -0.75 4.58 3.70 2jmiA12 CYS 42 HB2 0.13 0.06 0.14 -0.04 2.97 3.26 2jmiA12 CYS 42 HB3 -0.01 0.26 0.19 -0.04 2.97 3.37 2jmiA12 ASP 43 H -0.28 -0.05 0.23 -0.55 8.40 7.75 2jmiA12 ASP 43 HA -0.17 0.22 0.66 -0.75 4.63 4.59 2jmiA12 ASP 43 HB2 -0.74 -0.02 -0.06 -0.04 2.71 1.85 2jmiA12 ASP 43 HB3 -0.47 0.00 0.13 -0.04 2.70 2.32 2jmiA12 ASN 44 H -0.04 0.22 -0.67 -0.55 8.53 7.50 2jmiA12 ASN 44 HA 0.13 0.29 0.91 -0.75 4.76 5.33 2jmiA12 ASN 44 HB2 0.17 0.23 0.00 -0.04 2.88 3.25 2jmiA12 ASN 44 HB3 0.03 -0.17 0.00 -0.04 2.79 2.61 2jmiA12 ASN 44 HD21 -0.04 -0.05 0.08 -0.04 7.03 6.98 2jmiA12 ASN 44 HD22 -0.04 0.09 -0.05 -0.04 7.74 7.69 2jmiA12 PRO 45 HA -0.02 0.06 0.28 -0.51 4.44 4.25 2jmiA12 PRO 45 HB2 -0.02 -0.00 -0.02 -0.04 2.28 2.20 2jmiA12 PRO 45 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 2jmiA12 PRO 45 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 2jmiA12 PRO 45 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2jmiA12 PRO 45 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 2jmiA12 PRO 45 HD3 0.02 0.21 0.12 -0.04 3.65 3.97 2jmiA12 ALA 46 H -0.02 -0.11 -0.76 -0.55 8.40 6.97 2jmiA12 ALA 46 HA -0.03 0.21 0.73 -0.75 4.34 4.51 2jmiA12 ALA 46 HB3 -0.03 -0.08 0.00 -0.04 1.41 1.26 2jmiA12 CYS 47 H -0.03 -0.03 -0.01 -0.55 8.50 7.89 2jmiA12 CYS 47 HA -0.01 -0.16 0.39 -0.75 4.58 4.05 2jmiA12 CYS 47 HB2 -0.01 0.29 -0.34 -0.04 2.97 2.88 2jmiA12 CYS 47 HB3 0.05 0.34 0.28 -0.04 2.97 3.60 2jmiA12 PRO 48 HA -0.14 0.07 0.27 -0.51 4.44 4.14 2jmiA12 PRO 48 HB2 0.11 -0.03 0.01 -0.04 2.28 2.33 2jmiA12 PRO 48 HB3 -0.16 0.06 0.07 -0.04 2.02 1.94 2jmiA12 PRO 48 HG2 0.04 -0.01 0.05 -0.04 2.03 2.06 2jmiA12 PRO 48 HG3 -0.04 0.08 0.05 -0.04 2.03 2.09 2jmiA12 PRO 48 HD2 0.04 -0.04 0.16 -0.04 3.68 3.80 2jmiA12 PRO 48 HD3 -0.01 0.09 0.08 -0.04 3.65 3.76 2jmiA12 PHE 49 H 0.41 -0.10 -0.47 -0.55 8.34 7.63 2jmiA12 PHE 49 HA 0.14 0.26 0.90 -0.75 4.62 5.17 2jmiA12 PHE 49 HB2 0.23 -0.06 -0.00 -0.04 3.15 3.28 2jmiA12 PHE 49 HB3 -0.08 -0.16 0.18 -0.04 3.06 2.97 2jmiA12 PHE 49 HD2 0.15 -0.07 -0.01 -0.04 7.28 7.31 2jmiA12 PHE 49 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2jmiA12 PHE 49 HZ 0.26 -0.01 -0.01 -0.04 7.32 7.52 2jmiA12 GLU 50 H 0.28 0.15 0.16 -0.55 8.60 8.65 2jmiA12 GLU 50 HA 0.17 0.04 0.89 -0.75 4.29 4.65 2jmiA12 GLU 50 HB2 -0.08 -0.00 0.08 -0.04 2.09 2.05 2jmiA12 GLU 50 HB3 -0.38 -0.01 0.25 -0.04 1.99 1.81 2jmiA12 GLU 50 HG2 -0.01 0.13 0.09 -0.04 2.34 2.51 2jmiA12 GLU 50 HG3 0.03 0.05 -0.34 -0.04 2.34 2.03 2jmiA12 TRP 51 H -0.19 0.15 0.02 -0.55 7.97 7.41 2jmiA12 TRP 51 HA -0.09 0.24 0.72 -0.75 4.62 4.74 2jmiA12 TRP 51 HB2 -1.25 -0.05 0.07 -0.04 3.23 1.96 2jmiA12 TRP 51 HB3 -1.56 -0.05 -0.01 -0.04 3.23 1.58 2jmiA12 TRP 51 HD1 -0.25 -0.06 -0.11 -0.04 7.22 6.76 2jmiA12 TRP 51 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.10 2jmiA12 TRP 51 HE3 -0.17 -0.07 -0.01 -0.04 7.59 7.29 2jmiA12 TRP 51 HZ2 -0.03 0.01 0.00 -0.04 7.44 7.38 2jmiA12 TRP 51 HZ3 -0.04 -0.03 -0.11 -0.04 7.13 6.91 2jmiA12 TRP 51 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 2jmiA12 PHE 52 H 0.51 0.74 0.33 -0.55 8.34 9.36 2jmiA12 PHE 52 HA 0.41 -0.05 0.78 -0.75 4.62 5.01 2jmiA12 PHE 52 HB2 0.34 0.02 -0.04 -0.04 3.15 3.43 2jmiA12 PHE 52 HB3 0.27 0.06 0.14 -0.04 3.06 3.48 2jmiA12 PHE 52 HD2 0.17 0.08 -0.16 -0.04 7.28 7.33 2jmiA12 PHE 52 HE2 0.15 -0.02 -0.29 -0.04 7.38 7.18 2jmiA12 PHE 52 HZ 0.28 -0.04 -0.19 -0.04 7.32 7.33 2jmiA12 HIS 53 H 0.33 0.08 0.18 -0.55 8.41 8.45 2jmiA12 HIS 53 HA 0.01 0.32 0.92 -0.75 4.63 5.12 2jmiA12 HIS 53 HB2 0.07 -0.26 0.03 -0.04 3.26 3.07 2jmiA12 HIS 53 HB3 -0.43 0.07 0.13 -0.04 3.20 2.92 2jmiA12 HIS 53 HD2 0.08 -0.12 -0.06 -0.04 6.97 6.82 2jmiA12 HIS 53 HE1 -0.04 0.14 -0.79 -0.04 7.75 7.01 2jmiA12 TYR 54 H 0.17 0.39 0.24 -0.55 8.29 8.53 2jmiA12 TYR 54 HA -0.15 0.09 0.41 -0.75 4.56 4.16 2jmiA12 TYR 54 HB2 0.04 -0.00 0.11 -0.04 3.06 3.17 2jmiA12 TYR 54 HB3 -0.09 0.26 0.07 -0.04 2.98 3.18 2jmiA12 TYR 54 HD2 -0.07 -0.07 -0.35 -0.04 7.15 6.62 2jmiA12 TYR 54 HE2 -0.03 -0.04 -0.30 -0.04 6.85 6.44 2jmiA12 GLY 55 H 0.45 -0.05 -0.02 -0.55 8.43 8.26 2jmiA12 GLY 55 HA2 0.13 0.21 0.50 -0.51 4.01 4.34 2jmiA12 GLY 55 HA3 0.28 -0.00 0.29 -0.51 4.01 4.06 2jmiA12 CYS 56 H 0.25 -0.23 -0.46 -0.55 8.50 7.51 2jmiA12 CYS 56 HA 0.05 0.12 0.49 -0.75 4.58 4.48 2jmiA12 CYS 56 HB2 -0.41 -0.24 0.13 -0.04 2.97 2.41 2jmiA12 CYS 56 HB3 -0.01 0.11 0.07 -0.04 2.97 3.10 2jmiA12 VAL 57 H 0.12 0.29 -0.18 -0.55 8.24 7.93 2jmiA12 VAL 57 HA 0.14 0.12 0.68 -0.75 4.13 4.32 2jmiA12 VAL 57 HB 0.35 -0.10 0.13 -0.04 2.12 2.46 2jmiA12 VAL 57 HG13 0.36 0.04 0.02 -0.04 0.97 1.35 2jmiA12 VAL 57 HG23 -0.33 -0.02 -0.11 -0.04 0.95 0.44 2jmiA12 GLY 58 H -0.17 0.10 0.01 -0.55 8.43 7.82 2jmiA12 GLY 58 HA2 -0.11 0.23 0.76 -0.51 4.01 4.39 2jmiA12 GLY 58 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 2jmiA12 LEU 59 H -0.29 0.38 0.15 -0.55 8.37 8.07 2jmiA12 LEU 59 HA -0.29 0.09 0.33 -0.75 4.35 3.73 2jmiA12 LEU 59 HB2 -0.73 -0.11 0.04 -0.04 1.64 0.79 2jmiA12 LEU 59 HB3 -0.86 0.20 0.25 -0.04 1.64 1.19 2jmiA12 LEU 59 HG -2.99 0.06 -0.51 -0.04 1.64 -1.84 2jmiA12 LEU 59 HD13 -0.96 -0.01 -0.29 -0.04 0.93 -0.38 2jmiA12 LEU 59 HD23 -1.72 -0.01 -0.26 -0.04 0.89 -1.14 2jmiA12 LYS 60 H -0.27 0.27 0.07 -0.55 8.42 7.94 2jmiA12 LYS 60 HA 0.01 0.09 0.78 -0.75 4.32 4.45 2jmiA12 LYS 60 HB2 -0.03 0.03 0.05 -0.04 1.87 1.87 2jmiA12 LYS 60 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 2jmiA12 LYS 60 HG2 -0.00 0.11 -0.10 -0.04 1.46 1.43 2jmiA12 LYS 60 HG3 -0.07 -0.13 -0.58 -0.04 1.46 0.63 2jmiA12 LYS 60 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2jmiA12 LYS 60 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 2jmiA12 LYS 60 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2jmiA12 LYS 60 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.82 2jmiA12 GLN 61 H 0.40 0.15 0.05 -0.55 8.47 8.52 2jmiA12 GLN 61 HA 0.31 0.02 0.27 -0.75 4.36 4.20 2jmiA12 GLN 61 HB2 0.08 -0.08 -0.28 -0.04 2.15 1.84 2jmiA12 GLN 61 HB3 0.06 0.13 0.03 -0.04 2.02 2.21 2jmiA12 GLN 61 HG2 0.06 0.01 0.03 -0.04 2.40 2.46 2jmiA12 GLN 61 HG3 0.10 0.05 0.12 -0.04 2.39 2.62 2jmiA12 GLN 61 HE21 0.08 0.04 0.03 -0.04 6.97 7.08 2jmiA12 GLN 61 HE22 0.05 -0.01 0.02 -0.04 7.69 7.70 2jmiA12 ALA 62 H -0.40 -0.15 -0.74 -0.55 8.40 6.57 2jmiA12 ALA 62 HA -0.18 -0.07 0.11 -0.75 4.34 3.45 2jmiA12 ALA 62 HB3 0.16 0.01 -0.21 -0.04 1.41 1.33 2jmiA12 PRO 63 HA 0.04 -0.02 0.26 -0.51 4.44 4.21 2jmiA12 PRO 63 HB2 0.15 0.05 0.15 -0.04 2.28 2.59 2jmiA12 PRO 63 HB3 0.08 0.01 0.08 -0.04 2.02 2.14 2jmiA12 PRO 63 HG2 0.28 0.04 0.09 -0.04 2.03 2.39 2jmiA12 PRO 63 HG3 0.04 0.00 0.10 -0.04 2.03 2.12 2jmiA12 PRO 63 HD2 0.09 0.05 0.05 -0.04 3.68 3.83 2jmiA12 PRO 63 HD3 -0.18 -0.13 0.03 -0.04 3.65 3.33 2jmiA12 LYS 64 H 0.04 0.06 0.19 -0.55 8.42 8.16 2jmiA12 LYS 64 HA 0.03 -0.03 0.37 -0.75 4.32 3.94 2jmiA12 LYS 64 HB2 0.03 0.19 -0.11 -0.04 1.87 1.94 2jmiA12 LYS 64 HB3 0.02 -0.10 0.12 -0.04 1.79 1.79 2jmiA12 LYS 64 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 2jmiA12 LYS 64 HG3 0.03 -0.07 -0.18 -0.04 1.46 1.19 2jmiA12 LYS 64 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 2jmiA12 LYS 64 HD3 0.02 -0.01 0.00 -0.04 1.68 1.64 2jmiA12 LYS 64 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2jmiA12 LYS 64 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2jmiA12 GLY 65 H 0.02 0.02 0.12 -0.55 8.43 8.04 2jmiA12 GLY 65 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 2jmiA12 GLY 65 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 2jmiA12 LYS 66 H -0.03 0.12 0.19 -0.55 8.42 8.15 2jmiA12 LYS 66 HA 0.05 0.14 0.75 -0.75 4.32 4.50 2jmiA12 LYS 66 HB2 -0.12 -0.03 -0.01 -0.04 1.87 1.66 2jmiA12 LYS 66 HB3 -0.07 0.00 0.11 -0.04 1.79 1.79 2jmiA12 LYS 66 HG2 -0.00 0.15 -0.03 -0.04 1.46 1.54 2jmiA12 LYS 66 HG3 -0.04 -0.11 -0.43 -0.04 1.46 0.84 2jmiA12 LYS 66 HD2 -0.09 0.03 -0.03 -0.04 1.69 1.56 2jmiA12 LYS 66 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2jmiA12 LYS 66 HE2 -0.08 -0.02 -0.07 -0.04 2.99 2.78 2jmiA12 LYS 66 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 2jmiA12 TRP 67 H 0.16 0.09 0.09 -0.55 7.97 7.76 2jmiA12 TRP 67 HA -0.13 0.26 0.79 -0.75 4.62 4.79 2jmiA12 TRP 67 HB2 -0.11 0.05 -0.11 -0.04 3.23 3.03 2jmiA12 TRP 67 HB3 -0.06 -0.04 -0.10 -0.04 3.23 2.99 2jmiA12 TRP 67 HD1 -0.01 -0.09 -0.80 -0.04 7.22 6.27 2jmiA12 TRP 67 HE1 -0.02 0.02 -0.55 -0.04 10.20 9.62 2jmiA12 TRP 67 HE3 -0.07 0.03 0.01 -0.04 7.59 7.53 2jmiA12 TRP 67 HZ2 0.00 -0.14 -0.11 -0.04 7.44 7.15 2jmiA12 TRP 67 HZ3 -0.03 0.01 0.08 -0.04 7.13 7.15 2jmiA12 TRP 67 HH2 -0.01 -0.02 0.05 -0.04 7.19 7.16 2jmiA12 TYR 68 H -1.30 0.21 0.02 -0.55 8.29 6.66 2jmiA12 TYR 68 HA -0.44 -0.03 0.59 -0.75 4.56 3.92 2jmiA12 TYR 68 HB2 -0.98 0.07 0.11 -0.04 3.06 2.22 2jmiA12 TYR 68 HB3 -0.58 -0.13 -0.08 -0.04 2.98 2.14 2jmiA12 TYR 68 HD2 -0.33 -0.10 -0.24 -0.04 7.15 6.44 2jmiA12 TYR 68 HE2 -0.15 0.06 -0.13 -0.04 6.85 6.59 2jmiA12 CYS 69 H -0.27 0.08 0.09 -0.55 8.50 7.85 2jmiA12 CYS 69 HA -0.32 0.08 0.02 -0.75 4.58 3.61 2jmiA12 CYS 69 HB2 -2.49 0.02 -0.15 -0.04 2.97 0.31 2jmiA12 CYS 69 HB3 -1.20 0.00 -0.03 -0.04 2.97 1.70 2jmiA12 SER 70 H -0.28 -0.03 -0.52 -0.55 8.46 7.09 2jmiA12 SER 70 HA 0.22 0.22 0.56 -0.75 4.49 4.73 2jmiA12 SER 70 HB2 -0.05 -0.18 -0.09 -0.04 3.95 3.59 2jmiA12 SER 70 HB3 0.07 -0.09 0.16 -0.04 3.93 4.04 2jmiA12 LYS 71 H 0.08 0.25 0.15 -0.55 8.42 8.35 2jmiA12 LYS 71 HA -0.06 0.13 0.39 -0.75 4.32 4.03 2jmiA12 LYS 71 HB2 0.02 -0.03 0.11 -0.04 1.87 1.92 2jmiA12 LYS 71 HB3 -0.01 0.07 0.07 -0.04 1.79 1.89 2jmiA12 LYS 71 HG2 0.09 0.05 0.08 -0.04 1.46 1.64 2jmiA12 LYS 71 HG3 0.11 -0.04 0.15 -0.04 1.46 1.64 2jmiA12 LYS 71 HD2 0.05 -0.00 0.04 -0.04 1.69 1.73 2jmiA12 LYS 71 HD3 0.04 0.03 0.04 -0.04 1.68 1.74 2jmiA12 LYS 71 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 2jmiA12 LYS 71 HE3 0.10 0.01 0.02 -0.04 2.99 3.08 2jmiA12 ASP 72 H -0.04 0.03 -0.30 -0.55 8.40 7.55 2jmiA12 ASP 72 HA -0.09 0.18 0.53 -0.75 4.63 4.50 2jmiA12 ASP 72 HB2 -0.03 -0.10 0.08 -0.04 2.71 2.62 2jmiA12 ASP 72 HB3 -0.05 0.08 -0.02 -0.04 2.70 2.66 2jmiA12 CYS 73 H -0.11 0.04 -0.12 -0.55 8.50 7.77 2jmiA12 CYS 73 HA -0.10 0.03 0.31 -0.75 4.58 4.07 2jmiA12 CYS 73 HB2 -0.23 -0.02 0.03 -0.04 2.97 2.71 2jmiA12 CYS 73 HB3 -0.15 0.04 -0.21 -0.04 2.97 2.60 2jmiA12 LYS 74 H -0.32 0.45 -0.54 -0.55 8.42 7.46 2jmiA12 LYS 74 HA -2.07 0.06 0.43 -0.75 4.32 1.98 2jmiA12 LYS 74 HB2 -0.56 -0.03 0.07 -0.04 1.87 1.31 2jmiA12 LYS 74 HB3 -0.42 0.09 0.11 -0.04 1.79 1.53 2jmiA12 LYS 74 HG2 -0.45 0.03 -0.20 -0.04 1.46 0.80 2jmiA12 LYS 74 HG3 -1.06 -0.00 0.01 -0.04 1.46 0.37 2jmiA12 LYS 74 HD2 -0.19 0.03 -0.01 -0.04 1.69 1.48 2jmiA12 LYS 74 HD3 -0.32 -0.05 0.02 -0.04 1.68 1.29 2jmiA12 LYS 74 HE2 -0.27 0.00 0.02 -0.04 2.99 2.70 2jmiA12 LYS 74 HE3 -0.20 0.01 -0.01 -0.04 2.99 2.75 2jmiA12 GLU 75 H -0.28 0.32 0.06 -0.55 8.60 8.16 2jmiA12 GLU 75 HA -0.21 0.04 0.41 -0.75 4.29 3.78 2jmiA12 GLU 75 HB2 -0.13 -0.03 0.23 -0.04 2.09 2.12 2jmiA12 GLU 75 HB3 -0.11 -0.01 0.06 -0.04 1.99 1.89 2jmiA12 GLU 75 HG2 -0.17 0.16 0.23 -0.04 2.34 2.52 2jmiA12 GLU 75 HG3 -0.10 -0.04 0.07 -0.04 2.34 2.23 2jmiA12 ILE 76 H -0.19 0.98 -0.26 -0.55 8.25 8.23 2jmiA12 ILE 76 HA -0.09 0.06 0.37 -0.75 4.18 3.76 2jmiA12 ILE 76 HB -0.10 0.06 -0.01 -0.04 1.89 1.79 2jmiA12 ILE 76 HG12 -0.06 0.06 -0.08 -0.04 1.49 1.36 2jmiA12 ILE 76 HG13 -0.10 0.08 -0.23 -0.04 1.21 0.92 2jmiA12 ILE 76 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.72 2jmiA12 ILE 76 HD13 -0.05 -0.08 -0.21 -0.04 0.88 0.50 2jmiA12 ALA 77 H -0.23 0.44 -0.13 -0.55 8.40 7.93 2jmiA12 ALA 77 HA -0.06 0.00 0.48 -0.75 4.34 4.00 2jmiA12 ALA 77 HB3 -0.07 0.01 0.17 -0.04 1.41 1.49 2jmiA12 ASN 78 H -0.25 0.44 -0.19 -0.55 8.53 7.98 2jmiA12 ASN 78 HA -0.10 0.07 0.53 -0.75 4.76 4.50 2jmiA12 ASN 78 HB2 -0.24 0.01 0.06 -0.04 2.88 2.67 2jmiA12 ASN 78 HB3 -0.17 0.01 0.03 -0.04 2.79 2.63 2jmiA12 ASN 78 HD21 -0.13 -0.03 -0.03 -0.04 7.03 6.80 2jmiA12 ASN 78 HD22 -0.08 -0.03 -0.01 -0.04 7.74 7.59 2jmiA12 GLN 79 H -0.12 0.46 -0.23 -0.55 8.47 8.04 2jmiA12 GLN 79 HA -0.07 -0.07 0.32 -0.75 4.36 3.79 2jmiA12 GLN 79 HB2 -0.08 0.07 0.13 -0.04 2.15 2.23 2jmiA12 GLN 79 HB3 -0.06 0.08 0.12 -0.04 2.02 2.12 2jmiA12 GLN 79 HG2 -0.04 0.09 -0.32 -0.04 2.40 2.08 2jmiA12 GLN 79 HG3 -0.05 -0.08 -0.02 -0.04 2.39 2.20 2jmiA12 GLN 79 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.82 2jmiA12 GLN 79 HE22 -0.04 -0.06 -0.04 -0.04 7.69 7.51 2jmiA12 ARG 80 H -0.06 0.24 -0.30 -0.55 8.46 7.79 2jmiA12 ARG 80 HA -0.04 -0.03 0.26 -0.75 4.34 3.78 2jmiA12 ARG 80 HB2 -0.04 0.08 -0.11 -0.04 1.90 1.79 2jmiA12 ARG 80 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.81 2jmiA12 ARG 80 HG2 -0.04 -0.05 0.05 -0.04 1.67 1.60 2jmiA12 ARG 80 HG3 -0.05 0.15 -0.15 -0.04 1.67 1.57 2jmiA12 ARG 80 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.13 2jmiA12 ARG 80 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.11 2jmiA12 SER 81 H -0.03 0.06 0.27 -0.55 8.46 8.21 2jmiA12 SER 81 HA -0.02 -0.06 0.36 -0.75 4.49 4.02 2jmiA12 SER 81 HB2 -0.02 -0.21 0.23 -0.04 3.95 3.91 2jmiA12 SER 81 HB3 -0.03 0.12 0.10 -0.04 3.93 4.08 2jmiA12 LYS 82 H -0.02 0.06 0.18 -0.55 8.42 8.08 2jmiA12 LYS 82 HA -0.02 0.08 0.67 -0.75 4.32 4.29 2jmiA12 LYS 82 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 2jmiA12 LYS 82 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2jmiA12 LYS 82 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.42 2jmiA12 LYS 82 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 2jmiA12 LYS 82 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2jmiA12 LYS 82 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2jmiA12 LYS 82 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2jmiA12 LYS 82 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2jmiA12 SER 83 H -0.02 0.14 0.08 -0.55 8.46 8.11 2jmiA12 SER 83 HA -0.02 0.26 0.63 -0.75 4.49 4.60 2jmiA12 SER 83 HB2 -0.02 0.11 -0.05 -0.04 3.95 3.95 2jmiA12 SER 83 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.92