============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 10 1.040 13.566 8.563 5.146 -99.200 -91.000 TRP6 10 1.020 13.259 10.760 4.324 -99.200 -91.000 PHE 13 1.000 26.497 10.204 -4.091 -99.200 -91.000 HIS 18 0.900 41.454 3.303 0.267 -99.200 -91.000 PHE 30 1.000 27.830 4.581 6.382 -99.200 -91.000 TYR 33 0.840 25.512 5.605 13.708 -99.200 -91.000 HIS 40 0.900 23.317 -0.246 -5.645 -99.200 -91.000 PHE 48 1.000 39.301 -5.151 -6.335 -99.200 -91.000 TYR 52 0.840 29.284 6.419 -6.942 -99.200 -91.000 TYR 57 0.840 21.332 3.683 7.818 -99.200 -91.000 HIS 60 0.900 14.555 11.687 8.771 -99.200 -91.000 TRP 84 1.040 19.441 14.222 4.623 -99.200 -91.000 TRP6 84 1.020 18.592 12.239 5.595 -99.200 -91.000 PHE 86 1.000 17.801 9.324 -4.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x1gA1 PRO 64 HA 0.05 -0.04 0.12 -0.51 4.44 4.06 2x1gA1 PRO 64 HB2 0.07 -0.09 0.04 -0.04 2.28 2.25 2x1gA1 PRO 64 HB3 0.07 -0.01 0.05 -0.04 2.02 2.09 2x1gA1 PRO 64 HG2 0.04 0.00 -0.08 -0.04 2.03 1.95 2x1gA1 PRO 64 HG3 0.05 -0.02 -0.00 -0.04 2.03 2.01 2x1gA1 PRO 64 HD2 0.03 -0.01 0.01 -0.04 3.68 3.67 2x1gA1 PRO 64 HD3 0.03 -0.02 0.02 -0.04 3.65 3.65 2x1gA1 GLY 65 H 0.05 0.05 -0.03 -0.55 8.43 7.95 2x1gA1 GLY 65 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 2x1gA1 GLY 65 HA3 0.01 0.24 0.89 -0.51 4.01 4.63 2x1gA1 PRO 66 HA -0.03 0.16 0.44 -0.51 4.44 4.51 2x1gA1 PRO 66 HB2 -0.32 -0.00 -0.02 -0.04 2.28 1.89 2x1gA1 PRO 66 HB3 -1.10 0.00 0.10 -0.04 2.02 0.99 2x1gA1 PRO 66 HG2 -1.19 0.03 0.07 -0.04 2.03 0.90 2x1gA1 PRO 66 HG3 -1.52 0.01 0.09 -0.04 2.03 0.58 2x1gA1 PRO 66 HD2 -0.21 0.14 0.17 -0.04 3.68 3.73 2x1gA1 PRO 66 HD3 -0.15 0.06 0.22 -0.04 3.65 3.74 2x1gA1 GLN 67 H 0.19 0.32 0.31 -0.55 8.47 8.74 2x1gA1 GLN 67 HA -0.08 0.10 0.85 -0.75 4.36 4.47 2x1gA1 ARG 68 H -0.63 0.13 0.10 -0.55 8.46 7.51 2x1gA1 ARG 68 HA -1.86 0.04 0.53 -0.75 4.34 2.29 2x1gA1 ARG 68 HB2 -1.11 -0.05 0.05 -0.04 1.90 0.76 2x1gA1 ARG 68 HB3 -0.51 -0.01 0.06 -0.04 1.80 1.30 2x1gA1 ARG 68 HG2 -0.53 0.25 -0.13 -0.04 1.67 1.22 2x1gA1 ARG 68 HG3 -0.99 -0.07 -0.07 -0.04 1.67 0.50 2x1gA1 ARG 68 HD2 -0.13 -0.06 -0.04 -0.04 3.22 2.95 2x1gA1 ARG 68 HD3 -0.19 -0.01 -0.11 -0.04 3.22 2.87 2x1gA1 SER 69 H -0.47 1.01 0.46 -0.55 8.46 8.92 2x1gA1 SER 69 HA -0.29 0.17 0.86 -0.75 4.49 4.47 2x1gA1 SER 69 HB2 -0.22 -0.08 0.10 -0.04 3.95 3.70 2x1gA1 SER 69 HB3 -0.23 0.04 0.06 -0.04 3.93 3.75 2x1gA1 VAL 70 H -0.17 0.15 0.13 -0.55 8.24 7.80 2x1gA1 VAL 70 HA -0.11 0.09 0.33 -0.75 4.13 3.68 2x1gA1 VAL 70 HB -0.08 -0.06 0.10 -0.04 2.12 2.03 2x1gA1 VAL 70 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.81 2x1gA1 VAL 70 HG23 -0.10 0.01 0.08 -0.04 0.95 0.90 2x1gA1 GLU 71 H -0.07 0.00 -0.26 -0.55 8.60 7.72 2x1gA1 GLU 71 HA -0.02 0.14 0.52 -0.75 4.29 4.18 2x1gA1 GLY 72 H -0.10 0.24 -0.34 -0.55 8.43 7.68 2x1gA1 GLY 72 HA2 -0.04 0.08 0.28 -0.51 4.01 3.82 2x1gA1 GLY 72 HA3 0.11 0.17 0.74 -0.51 4.01 4.53 2x1gA1 TRP 73 H 0.45 0.77 0.27 -0.55 7.97 8.91 2x1gA1 TRP 73 HA 0.20 0.13 1.09 -0.75 4.62 5.29 2x1gA1 TRP 73 HB2 0.31 0.21 0.30 -0.04 3.23 4.02 2x1gA1 TRP 73 HB3 0.47 -0.04 0.06 -0.04 3.23 3.69 2x1gA1 TRP 73 HD1 0.18 0.21 -0.37 -0.04 7.22 7.19 2x1gA1 TRP 73 HE1 0.08 -0.00 -0.09 -0.04 10.20 10.14 2x1gA1 TRP 73 HE3 -0.12 0.03 -0.05 -0.04 7.59 7.41 2x1gA1 TRP 73 HZ2 -0.10 0.02 -0.06 -0.04 7.44 7.26 2x1gA1 TRP 73 HZ3 -0.34 -0.10 -0.49 -0.04 7.13 6.16 2x1gA1 TRP 73 HH2 -0.16 0.10 -0.19 -0.04 7.19 6.90 2x1gA1 ILE 74 H 0.47 0.22 0.27 -0.55 8.25 8.66 2x1gA1 ILE 74 HA 0.36 0.31 1.16 -0.75 4.18 5.26 2x1gA1 ILE 74 HB 0.50 -0.06 0.07 -0.04 1.89 2.36 2x1gA1 ILE 74 HG12 0.20 0.03 -0.30 -0.04 1.49 1.38 2x1gA1 ILE 74 HG13 0.20 -0.05 -0.31 -0.04 1.21 1.01 2x1gA1 ILE 74 HG23 0.29 0.03 -0.23 -0.04 0.93 0.98 2x1gA1 ILE 74 HD13 0.20 -0.00 -0.12 -0.04 0.88 0.92 2x1gA1 LEU 75 H 0.28 0.76 0.40 -0.55 8.37 9.26 2x1gA1 LEU 75 HA 0.23 0.12 1.13 -0.75 4.35 5.07 2x1gA1 LEU 75 HB2 0.21 -0.03 0.12 -0.04 1.64 1.90 2x1gA1 LEU 75 HB3 0.07 0.03 -0.00 -0.04 1.64 1.69 2x1gA1 LEU 75 HG 0.11 -0.09 -0.22 -0.04 1.64 1.39 2x1gA1 LEU 75 HD13 -0.08 0.08 -0.07 -0.04 0.93 0.82 2x1gA1 LEU 75 HD23 -0.62 -0.01 -0.23 -0.04 0.89 -0.01 2x1gA1 PHE 76 H 0.20 0.79 0.18 -0.55 8.34 8.95 2x1gA1 PHE 76 HA 0.02 0.21 0.98 -0.75 4.62 5.07 2x1gA1 PHE 76 HB2 -0.07 -0.06 -0.06 -0.04 3.15 2.92 2x1gA1 PHE 76 HB3 -0.03 0.01 0.07 -0.04 3.06 3.08 2x1gA1 PHE 76 HD2 -0.06 -0.00 -0.06 -0.04 7.28 7.12 2x1gA1 PHE 76 HE2 -0.31 -0.03 -0.09 -0.04 7.38 6.91 2x1gA1 PHE 76 HZ -0.54 -0.01 -0.07 -0.04 7.32 6.66 2x1gA1 VAL 77 H -0.11 0.59 0.33 -0.55 8.24 8.49 2x1gA1 VAL 77 HA -0.08 0.27 0.89 -0.75 4.13 4.46 2x1gA1 VAL 77 HB -0.17 -0.13 0.15 -0.04 2.12 1.94 2x1gA1 VAL 77 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.77 2x1gA1 VAL 77 HG23 -0.16 0.01 -0.04 -0.04 0.95 0.72 2x1gA1 THR 78 H -0.13 0.86 0.49 -0.55 8.28 8.96 2x1gA1 THR 78 HA -0.21 0.23 1.04 -0.75 4.39 4.69 2x1gA1 THR 78 HB -0.07 -0.06 0.15 -0.04 4.32 4.30 2x1gA1 THR 78 HG23 -0.28 0.02 -0.10 -0.04 1.22 0.82 2x1gA1 SER 79 H -0.04 0.17 0.23 -0.55 8.46 8.27 2x1gA1 SER 79 HA -0.01 -0.02 0.34 -0.75 4.49 4.05 2x1gA1 SER 79 HB2 -0.01 -0.10 -0.09 -0.04 3.95 3.71 2x1gA1 SER 79 HB3 -0.01 0.09 0.19 -0.04 3.93 4.16 2x1gA1 ILE 80 H -0.04 0.47 -0.03 -0.55 8.25 8.11 2x1gA1 ILE 80 HA 0.01 0.10 0.54 -0.75 4.18 4.08 2x1gA1 ILE 80 HB -0.07 -0.08 -0.41 -0.04 1.89 1.29 2x1gA1 ILE 80 HG12 -0.04 -0.02 -0.26 -0.04 1.49 1.13 2x1gA1 ILE 80 HG13 -0.07 0.07 -0.57 -0.04 1.21 0.60 2x1gA1 ILE 80 HG23 -0.03 0.02 -0.26 -0.04 0.93 0.63 2x1gA1 ILE 80 HD13 -0.12 -0.06 -0.25 -0.04 0.88 0.41 2x1gA1 HIS 81 H 0.11 0.16 0.04 -0.55 8.41 8.17 2x1gA1 HIS 81 HA -0.02 0.08 0.30 -0.75 4.63 4.24 2x1gA1 HIS 81 HB2 -0.01 0.22 0.14 -0.04 3.26 3.57 2x1gA1 HIS 81 HB3 -0.02 -0.15 0.02 -0.04 3.20 3.00 2x1gA1 HIS 81 HD2 -0.01 0.04 0.13 -0.04 6.97 7.08 2x1gA1 HIS 81 HE1 -0.03 0.04 0.04 -0.04 7.75 7.75 2x1gA1 GLU 82 H -0.79 0.16 0.17 -0.55 8.60 7.59 2x1gA1 GLU 82 HA -0.14 0.15 0.46 -0.75 4.29 4.01 2x1gA1 GLU 83 H -0.37 0.05 -0.13 -0.55 8.60 7.61 2x1gA1 GLU 83 HA -0.02 0.18 0.66 -0.75 4.29 4.36 2x1gA1 ALA 84 H 0.08 0.12 -0.69 -0.55 8.40 7.36 2x1gA1 ALA 84 HA 0.06 -0.10 0.30 -0.75 4.34 3.85 2x1gA1 ALA 84 HB3 0.05 0.02 -0.09 -0.04 1.41 1.35 2x1gA1 GLN 85 H 0.02 0.00 0.20 -0.55 8.47 8.15 2x1gA1 GLN 85 HA 0.04 0.37 0.88 -0.75 4.36 4.90 2x1gA1 GLN 85 HB2 0.02 -0.10 0.12 -0.04 2.15 2.14 2x1gA1 GLN 85 HB3 0.03 -0.09 0.12 -0.04 2.02 2.05 2x1gA1 GLN 85 HG2 0.11 0.13 -0.03 -0.04 2.40 2.57 2x1gA1 GLN 85 HG3 0.00 0.21 -0.04 -0.04 2.39 2.52 2x1gA1 GLN 85 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 2x1gA1 GLN 85 HE22 0.19 0.07 0.02 -0.04 7.69 7.93 2x1gA1 GLU 86 H 0.02 0.28 0.14 -0.55 8.60 8.50 2x1gA1 GLU 86 HA -0.01 0.05 0.27 -0.75 4.29 3.85 2x1gA1 GLU 86 HB2 0.01 0.09 0.12 -0.04 2.09 2.28 2x1gA1 GLU 86 HB3 0.02 0.01 0.05 -0.04 1.99 2.04 2x1gA1 GLU 86 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 2x1gA1 GLU 86 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.25 2x1gA1 ASP 87 H 0.02 0.05 -0.44 -0.55 8.40 7.48 2x1gA1 ASP 87 HA 0.02 0.13 0.34 -0.75 4.63 4.37 2x1gA1 GLU 88 H 0.01 0.21 -0.10 -0.55 8.60 8.18 2x1gA1 GLU 88 HA 0.03 0.09 0.41 -0.75 4.29 4.07 2x1gA1 GLU 88 HB2 0.02 0.07 0.15 -0.04 2.09 2.28 2x1gA1 GLU 88 HB3 0.03 0.02 -0.08 -0.04 1.99 1.92 2x1gA1 GLU 88 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 2x1gA1 GLU 88 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2x1gA1 ILE 89 H -0.00 0.34 -0.15 -0.55 8.25 7.89 2x1gA1 ILE 89 HA 0.02 0.07 0.36 -0.75 4.18 3.87 2x1gA1 GLN 90 H 0.01 0.51 -0.30 -0.55 8.47 8.15 2x1gA1 GLN 90 HA 0.05 -0.01 0.34 -0.75 4.36 3.99 2x1gA1 GLN 90 HB2 0.01 -0.07 0.06 -0.04 2.15 2.11 2x1gA1 GLN 90 HB3 0.02 0.17 0.17 -0.04 2.02 2.34 2x1gA1 GLN 90 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 2x1gA1 GLN 90 HG3 0.04 0.03 -0.11 -0.04 2.39 2.30 2x1gA1 GLN 90 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 2x1gA1 GLN 90 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 2x1gA1 GLU 91 H 0.09 0.25 -0.89 -0.55 8.60 7.51 2x1gA1 GLU 91 HA 0.07 0.10 0.68 -0.75 4.29 4.39 2x1gA1 LYS 92 H 0.22 0.33 0.03 -0.55 8.42 8.43 2x1gA1 LYS 92 HA 0.11 0.18 0.79 -0.75 4.32 4.65 2x1gA1 PHE 93 H 0.36 0.24 -0.28 -0.55 8.34 8.11 2x1gA1 PHE 93 HA 0.21 0.22 0.93 -0.75 4.62 5.24 2x1gA1 PHE 93 HB2 0.04 0.17 0.01 -0.04 3.15 3.32 2x1gA1 PHE 93 HB3 0.06 -0.05 0.04 -0.04 3.06 3.07 2x1gA1 PHE 93 HD2 0.12 -0.03 -0.12 -0.04 7.28 7.21 2x1gA1 PHE 93 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.21 2x1gA1 PHE 93 HZ -0.04 0.05 -0.13 -0.04 7.32 7.16 2x1gA1 CYS 94 H 0.19 0.21 -0.23 -0.55 8.50 8.12 2x1gA1 CYS 94 HA 0.16 0.23 0.82 -0.75 4.58 5.04 2x1gA1 CYS 94 HB2 0.08 -0.03 0.12 -0.04 2.97 3.10 2x1gA1 CYS 94 HB3 0.09 0.09 0.08 -0.04 2.97 3.19 2x1gA1 ASP 95 H 0.17 0.09 -0.25 -0.55 8.40 7.86 2x1gA1 ASP 95 HA -0.00 0.11 0.40 -0.75 4.63 4.38 2x1gA1 ASP 95 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 2x1gA1 ASP 95 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 2x1gA1 TYR 96 H 0.38 0.12 -0.60 -0.55 8.29 7.64 2x1gA1 TYR 96 HA -0.01 0.24 0.82 -0.75 4.56 4.85 2x1gA1 TYR 96 HB2 -0.08 0.05 -0.11 -0.04 3.06 2.88 2x1gA1 TYR 96 HB3 -0.17 -0.07 0.08 -0.04 2.98 2.78 2x1gA1 TYR 96 HD2 -0.10 -0.07 -0.17 -0.04 7.15 6.77 2x1gA1 TYR 96 HE2 -0.12 0.05 -0.07 -0.04 6.85 6.67 2x1gA1 GLY 97 H 0.22 0.43 -0.32 -0.55 8.43 8.22 2x1gA1 GLY 97 HA2 0.14 0.03 0.23 -0.51 4.01 3.91 2x1gA1 GLY 97 HA3 0.28 0.01 0.56 -0.51 4.01 4.35 2x1gA1 GLU 98 H 0.15 0.10 0.09 -0.55 8.60 8.40 2x1gA1 GLU 98 HA 0.08 0.17 0.65 -0.75 4.29 4.44 2x1gA1 GLU 98 HB2 0.08 -0.02 0.13 -0.04 2.09 2.24 2x1gA1 GLU 98 HB3 0.08 -0.06 0.23 -0.04 1.99 2.20 2x1gA1 GLU 98 HG2 0.04 0.04 0.02 -0.04 2.34 2.41 2x1gA1 GLU 98 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 2x1gA1 ILE 99 H -0.01 0.00 0.15 -0.55 8.25 7.84 2x1gA1 ILE 99 HA -0.21 -0.10 0.53 -0.75 4.18 3.65 2x1gA1 ILE 99 HB -0.18 0.10 -0.04 -0.04 1.89 1.73 2x1gA1 ILE 99 HG12 -0.04 -0.02 0.08 -0.04 1.49 1.46 2x1gA1 ILE 99 HG13 -0.06 -0.04 -0.06 -0.04 1.21 1.00 2x1gA1 ILE 99 HG23 -0.75 0.00 -0.10 -0.04 0.93 0.04 2x1gA1 ILE 99 HD13 0.01 0.03 0.11 -0.04 0.88 1.00 2x1gA1 LYS 100 H 0.03 -0.04 0.30 -0.55 8.42 8.15 2x1gA1 LYS 100 HA 0.02 0.03 0.41 -0.75 4.32 4.02 2x1gA1 ASN 101 H -0.03 0.30 -0.03 -0.55 8.53 8.23 2x1gA1 ASN 101 HA -0.04 0.18 0.60 -0.75 4.76 4.75 2x1gA1 ASN 101 HB2 -0.04 -0.09 -0.12 -0.04 2.88 2.59 2x1gA1 ASN 101 HB3 -0.10 0.04 0.05 -0.04 2.79 2.74 2x1gA1 ASN 101 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 2x1gA1 ASN 101 HD22 -0.03 -0.10 -0.18 -0.04 7.74 7.39 2x1gA1 ILE 102 H -0.06 0.30 0.22 -0.55 8.25 8.16 2x1gA1 ILE 102 HA -0.03 0.15 0.87 -0.75 4.18 4.42 2x1gA1 ILE 102 HB -0.01 -0.00 -0.04 -0.04 1.89 1.79 2x1gA1 ILE 102 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.71 2x1gA1 HIS 103 H 0.07 0.20 -0.01 -0.55 8.41 8.13 2x1gA1 HIS 103 HA 0.01 0.12 0.68 -0.75 4.63 4.68 2x1gA1 HIS 103 HB2 0.06 0.13 -0.13 -0.04 3.26 3.29 2x1gA1 HIS 103 HB3 0.09 -0.14 0.04 -0.04 3.20 3.15 2x1gA1 HIS 103 HD2 0.02 0.00 0.16 -0.04 6.97 7.11 2x1gA1 HIS 103 HE1 0.05 -0.00 -0.02 -0.04 7.75 7.73 2x1gA1 LEU 104 H 0.04 0.24 0.03 -0.55 8.37 8.14 2x1gA1 LEU 104 HA -0.07 0.25 1.09 -0.75 4.35 4.86 2x1gA1 LEU 104 HB2 -0.04 -0.12 -0.15 -0.04 1.64 1.29 2x1gA1 LEU 104 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.70 2x1gA1 LEU 104 HG -0.05 0.10 -0.09 -0.04 1.64 1.55 2x1gA1 LEU 104 HD13 -0.14 0.08 -0.12 -0.04 0.93 0.71 2x1gA1 LEU 104 HD23 -0.05 -0.06 -0.34 -0.04 0.89 0.40 2x1gA1 ASN 105 H -0.25 0.25 0.07 -0.55 8.53 8.05 2x1gA1 ASN 105 HA -0.19 0.25 0.51 -0.75 4.76 4.57 2x1gA1 ASN 105 HB2 -0.10 -0.05 0.04 -0.04 2.88 2.73 2x1gA1 ASN 105 HB3 -0.64 0.01 0.10 -0.04 2.79 2.22 2x1gA1 ASN 105 HD21 0.05 -0.00 0.01 -0.04 7.03 7.05 2x1gA1 ASN 105 HD22 0.23 -0.01 0.01 -0.04 7.74 7.92 2x1gA1 ASP 107 HA -0.10 -0.04 -0.01 -0.75 4.63 3.72 2x1gA1 ARG 108 H -0.07 0.42 0.11 -0.55 8.46 8.36 2x1gA1 ARG 108 HA -0.05 0.08 0.63 -0.75 4.34 4.25 2x1gA1 ARG 109 H -0.03 0.19 0.14 -0.55 8.46 8.21 2x1gA1 ARG 109 HA -0.02 0.04 0.34 -0.75 4.34 3.94 2x1gA1 THR 110 H -0.06 0.06 -0.34 -0.55 8.28 7.39 2x1gA1 THR 110 HA -0.11 0.01 0.15 -0.75 4.39 3.69 2x1gA1 THR 110 HB -0.01 0.24 0.10 -0.04 4.32 4.61 2x1gA1 THR 110 HG23 -0.01 -0.02 0.09 -0.04 1.22 1.24 2x1gA1 GLY 111 H -0.04 0.73 -0.53 -0.55 8.43 8.04 2x1gA1 GLY 111 HA2 0.04 0.01 0.60 -0.51 4.01 4.15 2x1gA1 GLY 111 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 2x1gA1 PHE 112 H 0.27 0.11 0.22 -0.55 8.34 8.38 2x1gA1 PHE 112 HA -0.04 0.02 0.34 -0.75 4.62 4.19 2x1gA1 PHE 112 HB2 -0.04 -0.03 0.21 -0.04 3.15 3.25 2x1gA1 PHE 112 HB3 -0.04 0.05 -0.02 -0.04 3.06 3.02 2x1gA1 PHE 112 HD2 -0.02 0.02 0.07 -0.04 7.28 7.31 2x1gA1 PHE 112 HE2 -0.01 -0.03 0.03 -0.04 7.38 7.33 2x1gA1 PHE 112 HZ -0.01 -0.03 0.02 -0.04 7.32 7.25 2x1gA1 SER 113 H 0.03 0.09 -0.07 -0.55 8.46 7.96 2x1gA1 SER 113 HA -0.07 0.25 1.03 -0.75 4.49 4.94 2x1gA1 SER 113 HB2 -0.05 -0.05 0.11 -0.04 3.95 3.92 2x1gA1 SER 113 HB3 -0.09 -0.20 0.13 -0.04 3.93 3.73 2x1gA1 LYS 114 H -0.24 0.63 0.21 -0.55 8.42 8.47 2x1gA1 LYS 114 HA -0.10 0.21 0.84 -0.75 4.32 4.51 2x1gA1 LYS 114 HB2 -0.22 0.02 -0.38 -0.04 1.87 1.25 2x1gA1 LYS 114 HB3 -0.69 -0.04 0.03 -0.04 1.79 1.04 2x1gA1 LYS 114 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 2x1gA1 LYS 114 HG3 0.09 -0.01 0.09 -0.04 1.46 1.60 2x1gA1 LYS 114 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2x1gA1 LYS 114 HD3 -0.01 0.04 0.09 -0.04 1.68 1.75 2x1gA1 LYS 114 HE2 -0.07 0.04 -0.29 -0.04 2.99 2.63 2x1gA1 LYS 114 HE3 -0.02 0.01 -0.20 -0.04 2.99 2.74 2x1gA1 GLY 115 H -0.16 0.11 -0.04 -0.55 8.43 7.80 2x1gA1 GLY 115 HA2 -0.08 0.36 0.30 -0.51 4.01 4.08 2x1gA1 GLY 115 HA3 -0.04 0.06 0.47 -0.51 4.01 4.00 2x1gA1 TYR 116 H -0.45 0.19 -0.12 -0.55 8.29 7.36 2x1gA1 TYR 116 HA -0.24 0.39 0.89 -0.75 4.56 4.85 2x1gA1 TYR 116 HB2 -0.66 0.02 0.07 -0.04 3.06 2.45 2x1gA1 TYR 116 HB3 -0.28 0.02 -0.15 -0.04 2.98 2.52 2x1gA1 TYR 116 HD2 0.03 0.06 -0.31 -0.04 7.15 6.89 2x1gA1 TYR 116 HE2 0.05 0.00 -0.06 -0.04 6.85 6.80 2x1gA1 ALA 117 H -0.10 0.46 0.34 -0.55 8.40 8.55 2x1gA1 ALA 117 HA 0.09 0.13 0.92 -0.75 4.34 4.72 2x1gA1 ALA 117 HB3 -0.11 -0.02 -0.04 -0.04 1.41 1.20 2x1gA1 LEU 118 H 0.19 0.39 0.24 -0.55 8.37 8.64 2x1gA1 LEU 118 HA 0.22 0.37 1.03 -0.75 4.35 5.21 2x1gA1 LEU 118 HB2 0.28 -0.06 0.16 -0.04 1.64 1.99 2x1gA1 LEU 118 HB3 0.24 0.01 0.00 -0.04 1.64 1.85 2x1gA1 LEU 118 HG 0.33 -0.05 -0.09 -0.04 1.64 1.79 2x1gA1 LEU 118 HD13 0.29 -0.00 -0.06 -0.04 0.93 1.12 2x1gA1 LEU 118 HD23 0.30 0.02 -0.12 -0.04 0.89 1.05 2x1gA1 VAL 119 H 0.07 0.39 0.15 -0.55 8.24 8.30 2x1gA1 VAL 119 HA -0.03 0.08 0.79 -0.75 4.13 4.21 2x1gA1 VAL 119 HB 0.11 -0.03 0.11 -0.04 2.12 2.27 2x1gA1 VAL 119 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2x1gA1 VAL 119 HG23 -0.52 0.00 -0.11 -0.04 0.95 0.28 2x1gA1 GLU 120 H -0.04 0.72 0.32 -0.55 8.60 9.05 2x1gA1 GLU 120 HA 0.22 0.27 1.13 -0.75 4.29 5.17 2x1gA1 GLU 120 HB2 0.10 -0.00 -0.25 -0.04 2.09 1.90 2x1gA1 GLU 120 HB3 0.03 -0.09 0.03 -0.04 1.99 1.92 2x1gA1 GLU 120 HG2 0.11 -0.02 -0.48 -0.04 2.34 1.91 2x1gA1 GLU 120 HG3 0.17 0.05 -0.49 -0.04 2.34 2.03 2x1gA1 TYR 121 H 0.43 0.84 0.34 -0.55 8.29 9.34 2x1gA1 TYR 121 HA 0.14 0.06 1.01 -0.75 4.56 5.02 2x1gA1 TYR 121 HB2 0.23 0.08 0.06 -0.04 3.06 3.38 2x1gA1 TYR 121 HB3 0.16 -0.20 -0.11 -0.04 2.98 2.80 2x1gA1 TYR 121 HD2 0.14 -0.03 -0.28 -0.04 7.15 6.95 2x1gA1 TYR 121 HE2 0.19 0.01 -0.24 -0.04 6.85 6.78 2x1gA1 GLU 122 H 0.21 0.28 0.23 -0.55 8.60 8.78 2x1gA1 GLU 122 HA 0.17 0.23 0.54 -0.75 4.29 4.47 2x1gA1 THR 123 H 0.27 -0.05 -0.17 -0.55 8.28 7.78 2x1gA1 THR 123 HA 0.28 0.29 0.71 -0.75 4.39 4.91 2x1gA1 THR 123 HB 0.13 -0.03 0.25 -0.04 4.32 4.63 2x1gA1 THR 123 HG23 0.14 0.05 0.05 -0.04 1.22 1.43 2x1gA1 HIS 124 H 0.13 -0.06 0.27 -0.55 8.41 8.21 2x1gA1 HIS 124 HA -0.32 0.22 0.79 -0.75 4.63 4.57 2x1gA1 HIS 124 HB2 -2.03 0.12 -0.01 -0.04 3.26 1.30 2x1gA1 HIS 124 HB3 -0.38 0.00 0.09 -0.04 3.20 2.87 2x1gA1 HIS 124 HD2 -3.17 0.04 -0.03 -0.04 6.97 3.76 2x1gA1 HIS 124 HE1 -0.15 0.04 -0.05 -0.04 7.75 7.54 2x1gA1 LYS 125 H 0.07 -0.09 0.23 -0.55 8.42 8.08 2x1gA1 LYS 125 HA 0.03 0.16 0.45 -0.75 4.32 4.21 2x1gA1 GLN 126 H -0.01 -0.04 -0.18 -0.55 8.47 7.69 2x1gA1 GLN 126 HA -0.10 0.20 0.49 -0.75 4.36 4.20 2x1gA1 GLN 126 HB2 -0.10 -0.12 -0.10 -0.04 2.15 1.79 2x1gA1 GLN 126 HB3 -0.13 0.35 -0.07 -0.04 2.02 2.12 2x1gA1 GLN 126 HG2 0.05 0.18 0.08 -0.04 2.40 2.67 2x1gA1 GLN 126 HG3 0.06 -0.24 0.08 -0.04 2.39 2.24 2x1gA1 GLN 126 HE21 0.13 -0.10 0.11 -0.04 6.97 7.06 2x1gA1 GLN 126 HE22 0.09 0.12 0.05 -0.04 7.69 7.90 2x1gA1 ALA 127 H -0.14 -0.00 -0.47 -0.55 8.40 7.23 2x1gA1 ALA 127 HA -0.49 0.08 0.23 -0.75 4.34 3.41 2x1gA1 ALA 127 HB3 0.23 0.06 0.00 -0.04 1.41 1.66 2x1gA1 LEU 128 H -0.25 0.52 -0.30 -0.55 8.37 7.80 2x1gA1 LEU 128 HA -0.50 0.06 0.45 -0.75 4.35 3.60 2x1gA1 LEU 128 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2x1gA1 LEU 128 HB3 -0.14 0.07 0.13 -0.04 1.64 1.66 2x1gA1 LEU 128 HG -0.05 0.02 -0.26 -0.04 1.64 1.31 2x1gA1 LEU 128 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 2x1gA1 LEU 128 HD23 0.10 -0.00 -0.02 -0.04 0.89 0.92 2x1gA1 ALA 129 H -0.18 0.47 -0.13 -0.55 8.40 8.02 2x1gA1 ALA 129 HA -0.09 0.00 0.37 -0.75 4.34 3.87 2x1gA1 ALA 129 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 2x1gA1 ALA 130 H -0.46 0.66 -0.36 -0.55 8.40 7.69 2x1gA1 ALA 130 HA -1.26 0.02 0.42 -0.75 4.34 2.77 2x1gA1 ALA 130 HB3 -0.62 0.01 -0.01 -0.04 1.41 0.75 2x1gA1 LYS 131 H -0.48 0.57 -0.10 -0.55 8.42 7.87 2x1gA1 LYS 131 HA -0.32 -0.04 0.23 -0.75 4.32 3.43 2x1gA1 LYS 131 HB2 -0.82 0.05 0.05 -0.04 1.87 1.11 2x1gA1 LYS 131 HB3 -0.57 0.03 0.16 -0.04 1.79 1.38 2x1gA1 GLU 132 H -0.27 0.54 -0.36 -0.55 8.60 7.96 2x1gA1 GLU 132 HA -0.14 0.10 0.67 -0.75 4.29 4.16 2x1gA1 GLU 132 HB2 -0.13 0.09 0.10 -0.04 2.09 2.11 2x1gA1 GLU 132 HB3 -0.08 -0.04 -0.02 -0.04 1.99 1.81 2x1gA1 GLU 132 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.23 2x1gA1 GLU 132 HG3 -0.12 -0.02 -0.05 -0.04 2.34 2.11 2x1gA1 ALA 133 H -0.25 0.55 0.06 -0.55 8.40 8.21 2x1gA1 ALA 133 HA -0.07 0.06 0.59 -0.75 4.34 4.16 2x1gA1 ALA 133 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.43 2x1gA1 LEU 134 H -0.35 0.92 -0.06 -0.55 8.37 8.33 2x1gA1 LEU 134 HA -0.18 0.11 0.84 -0.75 4.35 4.37 2x1gA1 LEU 134 HB2 -0.50 0.18 -0.03 -0.04 1.64 1.25 2x1gA1 LEU 134 HB3 -0.35 -0.09 0.07 -0.04 1.64 1.23 2x1gA1 LEU 134 HG -0.72 -0.03 -0.08 -0.04 1.64 0.76 2x1gA1 LEU 134 HD13 -1.75 0.02 -0.06 -0.04 0.93 -0.90 2x1gA1 LEU 134 HD23 -0.23 0.02 0.01 -0.04 0.89 0.65 2x1gA1 ASN 135 H -0.14 0.28 -0.44 -0.55 8.53 7.69 2x1gA1 ASN 135 HA -0.07 -0.09 0.44 -0.75 4.76 4.28 2x1gA1 ASN 135 HB2 -0.11 0.27 0.25 -0.04 2.88 3.25 2x1gA1 ASN 135 HB3 -0.06 -0.03 0.08 -0.04 2.79 2.74 2x1gA1 ASN 135 HD21 -0.04 -0.06 0.06 -0.04 7.03 6.96 2x1gA1 ASN 135 HD22 -0.05 -0.01 0.06 -0.04 7.74 7.70 2x1gA1 GLY 136 H -0.05 0.11 -0.19 -0.55 8.43 7.75 2x1gA1 GLY 136 HA2 -0.02 0.26 0.83 -0.51 4.01 4.57 2x1gA1 GLY 136 HA3 -0.02 -0.05 0.29 -0.51 4.01 3.72 2x1gA1 ALA 137 H -0.03 0.17 -0.46 -0.55 8.40 7.52 2x1gA1 ALA 137 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 2x1gA1 ALA 137 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 2x1gA1 GLU 138 H 0.00 0.08 0.04 -0.55 8.60 8.18 2x1gA1 GLU 138 HA 0.01 0.37 0.84 -0.75 4.29 4.75 2x1gA1 ILE 139 H 0.02 0.30 -0.04 -0.55 8.25 7.98 2x1gA1 ILE 139 HA -0.01 0.12 0.83 -0.75 4.18 4.37 2x1gA1 ILE 139 HB 0.05 0.01 -0.04 -0.04 1.89 1.87 2x1gA1 ILE 139 HG23 0.04 0.01 -0.15 -0.04 0.93 0.80 2x1gA1 MET 140 H -0.05 0.15 0.13 -0.55 8.47 8.15 2x1gA1 MET 140 HA -0.17 0.04 0.32 -0.75 4.52 3.96 2x1gA1 MET 140 HB2 -0.08 0.07 -0.22 -0.04 2.15 1.89 2x1gA1 MET 140 HB3 -0.56 -0.03 0.21 -0.04 2.03 1.60 2x1gA1 MET 140 HG2 -0.05 0.01 0.03 -0.04 2.63 2.57 2x1gA1 MET 140 HG3 -0.00 -0.06 -0.08 -0.04 2.56 2.38 2x1gA1 MET 140 HE3 0.09 -0.04 -0.31 -0.04 2.10 1.80 2x1gA1 GLY 141 H -0.09 0.12 -0.49 -0.55 8.43 7.42 2x1gA1 GLY 141 HA2 -0.06 -0.01 0.27 -0.51 4.01 3.70 2x1gA1 GLY 141 HA3 -0.12 0.09 0.54 -0.51 4.01 4.02 2x1gA1 GLN 142 H -0.01 0.25 -0.35 -0.55 8.47 7.81 2x1gA1 GLN 142 HA 0.02 0.09 0.76 -0.75 4.36 4.48 2x1gA1 GLN 142 HB2 0.13 -0.13 0.04 -0.04 2.15 2.15 2x1gA1 GLN 142 HB3 0.08 0.02 -0.02 -0.04 2.02 2.06 2x1gA1 GLN 142 HG2 0.03 0.44 0.13 -0.04 2.40 2.95 2x1gA1 GLN 142 HG3 0.04 -0.10 0.10 -0.04 2.39 2.38 2x1gA1 GLN 142 HE21 0.01 -0.04 -0.18 -0.04 6.97 6.73 2x1gA1 GLN 142 HE22 0.10 -0.10 -0.11 -0.04 7.69 7.54 2x1gA1 THR 143 H 0.01 0.03 0.22 -0.55 8.28 7.99 2x1gA1 THR 143 HA 0.01 0.27 0.88 -0.75 4.39 4.80 2x1gA1 THR 143 HB 0.00 -0.10 0.10 -0.04 4.32 4.28 2x1gA1 THR 143 HG23 -0.00 0.15 0.05 -0.04 1.22 1.38 2x1gA1 ILE 144 H 0.01 0.48 0.13 -0.55 8.25 8.33 2x1gA1 ILE 144 HA 0.01 0.35 1.11 -0.75 4.18 4.89 2x1gA1 ILE 144 HB 0.03 -0.07 -0.01 -0.04 1.89 1.80 2x1gA1 ILE 144 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.41 2x1gA1 ILE 144 HG13 0.03 0.12 -0.30 -0.04 1.21 1.01 2x1gA1 ILE 144 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.67 2x1gA1 ILE 144 HD13 0.18 -0.03 -0.09 -0.04 0.88 0.90 2x1gA1 GLN 145 H -0.02 0.57 0.22 -0.55 8.47 8.70 2x1gA1 GLN 145 HA -0.02 0.26 0.92 -0.75 4.36 4.78 2x1gA1 GLN 145 HB2 -0.01 0.05 -0.14 -0.04 2.15 2.01 2x1gA1 GLN 145 HB3 -0.03 -0.15 0.13 -0.04 2.02 1.93 2x1gA1 GLN 145 HG2 0.00 -0.06 -0.04 -0.04 2.40 2.26 2x1gA1 GLN 145 HG3 -0.01 0.00 -0.20 -0.04 2.39 2.15 2x1gA1 GLN 145 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2x1gA1 GLN 145 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 2x1gA1 VAL 146 H -0.04 0.27 0.15 -0.55 8.24 8.07 2x1gA1 VAL 146 HA -0.01 0.11 0.89 -0.75 4.13 4.37 2x1gA1 VAL 146 HB -0.11 0.13 0.05 -0.04 2.12 2.15 2x1gA1 VAL 146 HG13 -0.07 -0.03 -0.24 -0.04 0.97 0.58 2x1gA1 VAL 146 HG23 0.08 0.01 -0.25 -0.04 0.95 0.75 2x1gA1 ASP 147 H 0.01 0.35 0.18 -0.55 8.40 8.39 2x1gA1 ASP 147 HA -0.12 0.17 0.86 -0.75 4.63 4.78 2x1gA1 ASP 147 HB2 0.11 0.10 0.04 -0.04 2.71 2.92 2x1gA1 ASP 147 HB3 0.11 0.12 0.02 -0.04 2.70 2.91 2x1gA1 TRP 148 H 0.12 0.14 0.14 -0.55 7.97 7.83 2x1gA1 TRP 148 HA 0.14 0.10 0.60 -0.75 4.62 4.71 2x1gA1 TRP 148 HB2 0.09 -0.01 0.08 -0.04 3.23 3.35 2x1gA1 TRP 148 HB3 0.17 0.04 -0.01 -0.04 3.23 3.39 2x1gA1 TRP 148 HD1 0.05 0.00 0.04 -0.04 7.22 7.27 2x1gA1 TRP 148 HE1 -0.02 0.02 0.00 -0.04 10.20 10.16 2x1gA1 TRP 148 HE3 0.27 0.16 0.06 -0.04 7.59 8.03 2x1gA1 TRP 148 HZ2 -0.37 -0.01 -0.03 -0.04 7.44 6.99 2x1gA1 TRP 148 HZ3 0.11 -0.04 -0.11 -0.04 7.13 7.05 2x1gA1 TRP 148 HH2 -0.88 -0.02 -0.06 -0.04 7.19 6.19 2x1gA1 CYS 149 H 0.41 0.67 0.34 -0.55 8.50 9.37 2x1gA1 CYS 149 HA -0.04 0.10 0.41 -0.75 4.58 4.29 2x1gA1 CYS 149 HB2 0.15 -0.06 -0.48 -0.04 2.97 2.54 2x1gA1 CYS 149 HB3 0.14 -0.04 -0.04 -0.04 2.97 2.98 2x1gA1 PHE 150 H 0.36 0.12 0.09 -0.55 8.34 8.35 2x1gA1 PHE 150 HA 0.03 0.20 1.01 -0.75 4.62 5.11 2x1gA1 PHE 150 HB2 0.02 0.03 0.12 -0.04 3.15 3.27 2x1gA1 PHE 150 HB3 -0.01 0.12 -0.00 -0.04 3.06 3.13 2x1gA1 PHE 150 HD2 0.02 0.00 -0.00 -0.04 7.28 7.27 2x1gA1 PHE 150 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 2x1gA1 PHE 150 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.20 2x1gA1 VAL 151 H 0.11 0.13 0.10 -0.55 8.24 8.03 2x1gA1 VAL 151 HA 0.09 0.23 0.57 -0.75 4.13 4.27 2x1gA1 VAL 151 HB 0.05 -0.02 -0.02 -0.04 2.12 2.10 2x1gA1 VAL 151 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.78 2x1gA1 VAL 151 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.81 2x1gA1 LYS 152 H 0.04 0.38 0.02 -0.55 8.42 8.30 2x1gA1 LYS 152 HA 0.02 0.16 0.98 -0.75 4.32 4.73 2x1gA1 LYS 152 HB2 -0.00 -0.07 0.15 -0.04 1.87 1.91 2x1gA1 LYS 152 HB3 0.01 0.04 -0.09 -0.04 1.79 1.70 2x1gA1 GLY 153 H 0.03 0.10 -0.21 -0.55 8.43 7.81 2x1gA1 GLY 153 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 2x1gA1 GLY 153 HA3 0.01 0.26 0.85 -0.51 4.01 4.62 2x1gA1 PRO 154 HA 0.01 0.21 0.57 -0.51 4.44 4.72 2x1gA1 PRO 154 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 2x1gA1 PRO 154 HB3 0.01 0.02 -0.02 -0.04 2.02 1.98 2x1gA1 PRO 154 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2x1gA1 PRO 154 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 2x1gA1 PRO 154 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 2x1gA1 PRO 154 HD3 0.01 0.09 0.09 -0.04 3.65 3.80