============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 29 0.840 2.833 8.681 -1.155 -99.200 -91.000 TRP 34 1.040 -2.428 1.205 1.110 -99.200 -91.000 TRP6 34 1.020 -4.186 0.084 0.006 -99.200 -91.000 PHE 38 1.000 -11.320 -1.022 -7.157 -99.200 -91.000 TYR 40 0.840 -14.278 4.584 -1.391 -99.200 -91.000 PHE 45 1.000 2.163 3.677 2.523 -99.200 -91.000 TYR 49 0.840 9.068 2.620 3.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrdA16 GLY 50 HA2 -0.12 0.00 0.14 -0.51 4.01 3.52 2yrdA16 GLY 50 HA3 -0.05 -0.14 0.22 -0.51 4.01 3.52 2yrdA16 SER 51 H -0.05 0.01 0.09 -0.55 8.46 7.97 2yrdA16 SER 51 HA -0.06 0.23 0.72 -0.75 4.49 4.63 2yrdA16 SER 51 HB2 -0.04 0.01 0.05 -0.04 3.95 3.92 2yrdA16 SER 51 HB3 -0.03 -0.15 0.10 -0.04 3.93 3.81 2yrdA16 SER 52 H -0.02 -0.03 0.09 -0.55 8.46 7.95 2yrdA16 SER 52 HA -0.01 -0.05 0.30 -0.75 4.49 3.97 2yrdA16 SER 52 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 2yrdA16 SER 52 HB3 -0.01 -0.03 -0.13 -0.04 3.93 3.72 2yrdA16 GLY 53 H -0.02 -0.12 -0.39 -0.55 8.43 7.35 2yrdA16 GLY 53 HA2 -0.01 -0.07 0.25 -0.51 4.01 3.67 2yrdA16 GLY 53 HA3 -0.01 0.11 0.50 -0.51 4.01 4.10 2yrdA16 SER 54 H -0.01 0.02 0.13 -0.55 8.46 8.05 2yrdA16 SER 54 HA -0.01 0.04 0.42 -0.75 4.49 4.18 2yrdA16 SER 54 HB2 -0.01 0.02 -0.00 -0.04 3.95 3.92 2yrdA16 SER 54 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 2yrdA16 SER 55 H -0.01 0.22 0.23 -0.55 8.46 8.35 2yrdA16 SER 55 HA -0.01 0.02 0.58 -0.75 4.49 4.33 2yrdA16 SER 55 HB2 -0.01 -0.13 0.03 -0.04 3.95 3.80 2yrdA16 SER 55 HB3 -0.01 0.20 -0.20 -0.04 3.93 3.88 2yrdA16 GLY 56 H -0.00 0.12 0.01 -0.55 8.43 8.01 2yrdA16 GLY 56 HA2 -0.00 0.12 0.37 -0.51 4.01 3.99 2yrdA16 GLY 56 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 2yrdA16 GLU 57 H 0.01 0.15 0.09 -0.55 8.60 8.31 2yrdA16 GLU 57 HA 0.00 0.19 0.80 -0.75 4.29 4.53 2yrdA16 GLU 57 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 2yrdA16 GLU 57 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 2yrdA16 GLU 57 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 2yrdA16 GLU 57 HG3 0.03 0.02 -0.05 -0.04 2.34 2.30 2yrdA16 PRO 58 HA -0.02 0.02 0.45 -0.51 4.44 4.38 2yrdA16 PRO 58 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.16 2yrdA16 PRO 58 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2yrdA16 PRO 58 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 2yrdA16 PRO 58 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2yrdA16 PRO 58 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2yrdA16 PRO 58 HD3 -0.00 0.20 0.24 -0.04 3.65 4.06 2yrdA16 VAL 59 H -0.05 0.10 0.17 -0.55 8.24 7.91 2yrdA16 VAL 59 HA -0.00 0.10 0.54 -0.75 4.13 4.02 2yrdA16 VAL 59 HB -0.21 -0.10 0.19 -0.04 2.12 1.96 2yrdA16 VAL 59 HG13 -0.17 0.04 -0.16 -0.04 0.97 0.64 2yrdA16 VAL 59 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 2yrdA16 LEU 60 H 0.02 0.20 0.20 -0.55 8.37 8.25 2yrdA16 LEU 60 HA -0.00 0.27 0.70 -0.75 4.35 4.56 2yrdA16 LEU 60 HB2 0.05 -0.00 0.01 -0.04 1.64 1.66 2yrdA16 LEU 60 HB3 0.05 0.00 -0.00 -0.04 1.64 1.65 2yrdA16 LEU 60 HG 0.01 0.14 -0.04 -0.04 1.64 1.71 2yrdA16 LEU 60 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2yrdA16 LEU 60 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 2yrdA16 CYS 61 H 0.14 0.36 0.08 -0.55 8.50 8.53 2yrdA16 CYS 61 HA 0.61 0.10 0.43 -0.75 4.58 4.97 2yrdA16 CYS 61 HB2 0.30 0.05 0.09 -0.04 2.97 3.37 2yrdA16 CYS 61 HB3 0.15 -0.07 0.02 -0.04 2.97 3.03 2yrdA16 SER 62 H 0.09 0.07 0.13 -0.55 8.46 8.21 2yrdA16 SER 62 HA 0.06 0.18 0.41 -0.75 4.49 4.39 2yrdA16 SER 62 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 2yrdA16 SER 62 HB3 -0.04 -0.09 0.06 -0.04 3.93 3.82 2yrdA16 ARG 63 H 0.00 -0.01 -0.01 -0.55 8.46 7.88 2yrdA16 ARG 63 HA 0.00 0.08 0.37 -0.75 4.34 4.04 2yrdA16 ARG 63 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 2yrdA16 ARG 63 HB3 0.02 -0.15 0.06 -0.04 1.80 1.69 2yrdA16 ARG 63 HG2 0.01 -0.28 -0.00 -0.04 1.67 1.35 2yrdA16 ARG 63 HG3 0.00 0.09 0.10 -0.04 1.67 1.83 2yrdA16 ARG 63 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2yrdA16 ARG 63 HD3 0.01 0.08 0.01 -0.04 3.22 3.27 2yrdA16 THR 64 H 0.01 0.12 0.20 -0.55 8.28 8.06 2yrdA16 THR 64 HA 0.02 0.23 0.48 -0.75 4.39 4.36 2yrdA16 THR 64 HB 0.01 0.05 0.01 -0.04 4.32 4.35 2yrdA16 THR 64 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 2yrdA16 THR 65 H 0.01 -0.03 -0.08 -0.55 8.28 7.63 2yrdA16 THR 65 HA -0.00 0.17 0.41 -0.75 4.39 4.21 2yrdA16 THR 65 HB -0.00 0.07 -0.00 -0.04 4.32 4.35 2yrdA16 THR 65 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 2yrdA16 CYS 66 H 0.02 -0.10 -0.37 -0.55 8.50 7.49 2yrdA16 CYS 66 HA -0.01 0.14 0.47 -0.75 4.58 4.43 2yrdA16 CYS 66 HB2 0.04 -0.01 0.06 -0.04 2.97 3.01 2yrdA16 CYS 66 HB3 0.06 -0.02 0.08 -0.04 2.97 3.05 2yrdA16 ARG 67 H 0.05 0.37 -0.11 -0.55 8.46 8.21 2yrdA16 ARG 67 HA 0.06 0.14 0.29 -0.75 4.34 4.07 2yrdA16 ARG 67 HB2 0.01 0.10 -0.35 -0.04 1.90 1.62 2yrdA16 ARG 67 HB3 0.02 -0.06 0.17 -0.04 1.80 1.89 2yrdA16 ARG 67 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 2yrdA16 ARG 67 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2yrdA16 ARG 67 HD2 0.04 0.17 0.01 -0.04 3.22 3.41 2yrdA16 ARG 67 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.14 2yrdA16 ALA 68 H 0.09 -0.18 -0.44 -0.55 8.40 7.33 2yrdA16 ALA 68 HA -0.00 0.21 0.59 -0.75 4.34 4.38 2yrdA16 ALA 68 HB3 0.11 -0.00 0.06 -0.04 1.41 1.53 2yrdA16 ALA 69 H 0.03 0.08 0.15 -0.55 8.40 8.11 2yrdA16 ALA 69 HA -0.04 0.22 0.65 -0.75 4.34 4.43 2yrdA16 ALA 69 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2yrdA16 LEU 70 H -0.12 0.14 0.11 -0.55 8.37 7.95 2yrdA16 LEU 70 HA -0.34 0.01 0.56 -0.75 4.35 3.82 2yrdA16 LEU 70 HB2 -0.31 0.24 0.20 -0.04 1.64 1.72 2yrdA16 LEU 70 HB3 -0.15 -0.07 0.16 -0.04 1.64 1.54 2yrdA16 LEU 70 HG -0.23 0.03 -0.16 -0.04 1.64 1.24 2yrdA16 LEU 70 HD13 -0.86 -0.00 -0.06 -0.04 0.93 -0.04 2yrdA16 LEU 70 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 2yrdA16 ASN 71 H -0.13 0.14 0.25 -0.55 8.53 8.24 2yrdA16 ASN 71 HA -0.04 0.29 0.92 -0.75 4.76 5.17 2yrdA16 ASN 71 HB2 -0.01 -0.04 0.10 -0.04 2.88 2.88 2yrdA16 ASN 71 HB3 0.01 0.10 -0.05 -0.04 2.79 2.81 2yrdA16 ASN 71 HD21 0.11 0.07 -0.09 -0.04 7.03 7.08 2yrdA16 ASN 71 HD22 0.15 -0.11 0.06 -0.04 7.74 7.80 2yrdA16 PRO 72 HA -0.00 0.13 0.40 -0.51 4.44 4.46 2yrdA16 PRO 72 HB2 0.01 0.06 0.08 -0.04 2.28 2.39 2yrdA16 PRO 72 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2yrdA16 PRO 72 HG2 -0.00 0.03 0.01 -0.04 2.03 2.02 2yrdA16 PRO 72 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2yrdA16 PRO 72 HD2 -0.01 0.07 0.23 -0.04 3.68 3.92 2yrdA16 PRO 72 HD3 -0.01 0.19 0.19 -0.04 3.65 3.97 2yrdA16 LEU 73 H -0.04 -0.11 -0.71 -0.55 8.37 6.97 2yrdA16 LEU 73 HA -0.03 0.17 0.61 -0.75 4.35 4.35 2yrdA16 LEU 73 HB2 -0.09 -0.10 0.06 -0.04 1.64 1.46 2yrdA16 LEU 73 HB3 -0.11 0.02 -0.04 -0.04 1.64 1.47 2yrdA16 LEU 73 HG -0.03 -0.03 -0.07 -0.04 1.64 1.47 2yrdA16 LEU 73 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 2yrdA16 LEU 73 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 2yrdA16 CYS 74 H -0.05 -0.01 -0.04 -0.55 8.50 7.85 2yrdA16 CYS 74 HA -0.03 -0.02 0.31 -0.75 4.58 4.08 2yrdA16 CYS 74 HB2 0.01 0.10 0.04 -0.04 2.97 3.08 2yrdA16 CYS 74 HB3 0.24 0.25 -0.11 -0.04 2.97 3.31 2yrdA16 GLN 75 H 0.05 0.27 0.11 -0.55 8.47 8.35 2yrdA16 GLN 75 HA 0.03 0.17 0.62 -0.75 4.36 4.42 2yrdA16 GLN 75 HB2 0.05 -0.05 0.20 -0.04 2.15 2.31 2yrdA16 GLN 75 HB3 0.03 -0.01 0.03 -0.04 2.02 2.02 2yrdA16 GLN 75 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 2yrdA16 GLN 75 HG3 0.04 0.04 0.01 -0.04 2.39 2.44 2yrdA16 GLN 75 HE21 0.12 0.03 -0.01 -0.04 6.97 7.06 2yrdA16 GLN 75 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.71 2yrdA16 VAL 76 H -0.01 0.37 0.14 -0.55 8.24 8.20 2yrdA16 VAL 76 HA 0.03 -0.02 0.59 -0.75 4.13 3.98 2yrdA16 VAL 76 HB -0.33 0.03 0.15 -0.04 2.12 1.92 2yrdA16 VAL 76 HG13 -0.77 -0.00 -0.20 -0.04 0.97 -0.04 2yrdA16 VAL 76 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.81 2yrdA16 ASP 77 H -0.01 0.55 0.23 -0.55 8.40 8.63 2yrdA16 ASP 77 HA 0.03 0.15 0.69 -0.75 4.63 4.75 2yrdA16 ASP 77 HB2 -0.00 0.09 0.14 -0.04 2.71 2.89 2yrdA16 ASP 77 HB3 0.02 -0.05 0.23 -0.04 2.70 2.86 2yrdA16 TYR 78 H -0.09 0.44 -0.45 -0.55 8.29 7.64 2yrdA16 TYR 78 HA 0.19 0.04 0.19 -0.75 4.56 4.22 2yrdA16 TYR 78 HB2 0.05 -0.02 0.04 -0.04 3.06 3.09 2yrdA16 TYR 78 HB3 0.00 0.06 -0.04 -0.04 2.98 2.96 2yrdA16 TYR 78 HD2 -0.04 0.00 -0.00 -0.04 7.15 7.06 2yrdA16 TYR 78 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2yrdA16 ARG 79 H 0.16 0.02 -0.57 -0.55 8.46 7.52 2yrdA16 ARG 79 HA 0.08 0.08 0.38 -0.75 4.34 4.13 2yrdA16 ARG 79 HB2 0.07 -0.06 0.07 -0.04 1.90 1.94 2yrdA16 ARG 79 HB3 0.05 0.04 -0.03 -0.04 1.80 1.82 2yrdA16 ARG 79 HG2 0.05 0.03 0.02 -0.04 1.67 1.72 2yrdA16 ARG 79 HG3 0.08 -0.02 0.01 -0.04 1.67 1.70 2yrdA16 ARG 79 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 2yrdA16 ARG 79 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 2yrdA16 ALA 80 H 0.07 0.14 -0.02 -0.55 8.40 8.05 2yrdA16 ALA 80 HA 0.04 0.14 0.60 -0.75 4.34 4.37 2yrdA16 ALA 80 HB3 0.02 -0.02 0.12 -0.04 1.41 1.48 2yrdA16 LYS 81 H 0.15 0.41 -1.03 -0.55 8.42 7.39 2yrdA16 LYS 81 HA 0.49 0.00 0.16 -0.75 4.32 4.22 2yrdA16 LYS 81 HB2 0.12 0.02 -0.24 -0.04 1.87 1.73 2yrdA16 LYS 81 HB3 0.30 -0.10 0.21 -0.04 1.79 2.17 2yrdA16 LYS 81 HG2 0.00 0.00 0.06 -0.04 1.46 1.48 2yrdA16 LYS 81 HG3 0.05 0.12 0.01 -0.04 1.46 1.60 2yrdA16 LYS 81 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2yrdA16 LYS 81 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.56 2yrdA16 LYS 81 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2yrdA16 LYS 81 HE3 0.03 0.04 -0.02 -0.04 2.99 2.99 2yrdA16 LEU 82 H 0.11 0.22 -0.67 -0.55 8.37 7.48 2yrdA16 LEU 82 HA -0.32 0.21 0.71 -0.75 4.35 4.19 2yrdA16 LEU 82 HB2 -0.06 -0.01 -0.09 -0.04 1.64 1.43 2yrdA16 LEU 82 HB3 -0.19 -0.11 -0.21 -0.04 1.64 1.09 2yrdA16 LEU 82 HG -0.07 0.24 -0.27 -0.04 1.64 1.50 2yrdA16 LEU 82 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 2yrdA16 LEU 82 HD23 -0.20 -0.03 -0.42 -0.04 0.89 0.20 2yrdA16 TRP 83 H -0.56 0.51 0.09 -0.55 7.97 7.46 2yrdA16 TRP 83 HA -0.19 0.06 0.99 -0.75 4.62 4.73 2yrdA16 TRP 83 HB2 -0.18 0.03 -0.19 -0.04 3.23 2.85 2yrdA16 TRP 83 HB3 -0.41 -0.01 -0.11 -0.04 3.23 2.66 2yrdA16 TRP 83 HD1 -0.99 0.01 -0.09 -0.04 7.22 6.11 2yrdA16 TRP 83 HE1 -0.18 0.11 -0.16 -0.04 10.20 9.92 2yrdA16 TRP 83 HE3 -0.10 0.09 -0.66 -0.04 7.59 6.88 2yrdA16 TRP 83 HZ2 -0.05 0.12 -0.14 -0.04 7.44 7.33 2yrdA16 TRP 83 HZ3 -0.05 -0.19 -0.10 -0.04 7.13 6.75 2yrdA16 TRP 83 HH2 -0.02 -0.13 -0.09 -0.04 7.19 6.91 2yrdA16 ALA 84 H 0.03 0.76 0.20 -0.55 8.40 8.85 2yrdA16 ALA 84 HA -0.27 0.10 0.50 -0.75 4.34 3.91 2yrdA16 ALA 84 HB3 -0.00 0.04 0.00 -0.04 1.41 1.40 2yrdA16 CYS 85 H -0.21 0.35 0.14 -0.55 8.50 8.23 2yrdA16 CYS 85 HA 0.34 0.12 0.45 -0.75 4.58 4.74 2yrdA16 CYS 85 HB2 -0.07 0.26 0.23 -0.04 2.97 3.35 2yrdA16 CYS 85 HB3 -0.03 -0.34 0.11 -0.04 2.97 2.66 2yrdA16 ASN 86 H -0.14 0.14 0.20 -0.55 8.53 8.18 2yrdA16 ASN 86 HA -0.52 0.26 0.64 -0.75 4.76 4.39 2yrdA16 ASN 86 HB2 -0.41 0.10 0.03 -0.04 2.88 2.56 2yrdA16 ASN 86 HB3 -0.28 -0.02 -0.05 -0.04 2.79 2.39 2yrdA16 ASN 86 HD21 -0.69 0.06 -0.08 -0.04 7.03 6.28 2yrdA16 ASN 86 HD22 -1.78 0.01 -0.09 -0.04 7.74 5.84 2yrdA16 PHE 87 H -0.21 -0.15 -0.08 -0.55 8.34 7.35 2yrdA16 PHE 87 HA -0.19 0.32 0.85 -0.75 4.62 4.85 2yrdA16 PHE 87 HB2 -0.05 -0.21 0.19 -0.04 3.15 3.04 2yrdA16 PHE 87 HB3 -0.05 0.12 0.02 -0.04 3.06 3.11 2yrdA16 PHE 87 HD2 -0.03 -0.01 0.02 -0.04 7.28 7.23 2yrdA16 PHE 87 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.35 2yrdA16 PHE 87 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 2yrdA16 CYS 88 H 0.15 0.03 0.09 -0.55 8.50 8.22 2yrdA16 CYS 88 HA 0.08 0.19 0.39 -0.75 4.58 4.49 2yrdA16 CYS 88 HB2 0.04 0.07 0.05 -0.04 2.97 3.09 2yrdA16 CYS 88 HB3 0.07 -0.01 0.10 -0.04 2.97 3.09 2yrdA16 TYR 89 H -0.13 -0.19 -0.58 -0.55 8.29 6.84 2yrdA16 TYR 89 HA -0.04 0.34 0.18 -0.75 4.56 4.29 2yrdA16 TYR 89 HB2 -0.01 0.20 -0.34 -0.04 3.06 2.87 2yrdA16 TYR 89 HB3 -0.04 -0.05 0.19 -0.04 2.98 3.05 2yrdA16 TYR 89 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 2yrdA16 TYR 89 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 2yrdA16 GLN 90 H -0.07 -0.08 -0.02 -0.55 8.47 7.75 2yrdA16 GLN 90 HA -0.09 0.28 0.94 -0.75 4.36 4.73 2yrdA16 GLN 90 HB2 -0.06 0.12 -0.14 -0.04 2.15 2.03 2yrdA16 GLN 90 HB3 -0.13 -0.16 0.02 -0.04 2.02 1.70 2yrdA16 GLN 90 HG2 -0.11 -0.09 -0.06 -0.04 2.40 2.10 2yrdA16 GLN 90 HG3 -0.23 0.07 -0.42 -0.04 2.39 1.78 2yrdA16 GLN 90 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.84 2yrdA16 GLN 90 HE22 -0.05 0.04 0.04 -0.04 7.69 7.67 2yrdA16 ARG 91 H -0.18 0.21 0.11 -0.55 8.46 8.04 2yrdA16 ARG 91 HA -0.50 0.20 0.53 -0.75 4.34 3.82 2yrdA16 ARG 91 HB2 -0.18 -0.00 0.12 -0.04 1.90 1.80 2yrdA16 ARG 91 HB3 -0.24 0.05 -0.14 -0.04 1.80 1.43 2yrdA16 ARG 91 HG2 -0.16 0.02 -0.21 -0.04 1.67 1.27 2yrdA16 ARG 91 HG3 -0.13 -0.04 -0.10 -0.04 1.67 1.37 2yrdA16 ARG 91 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.07 2yrdA16 ARG 91 HD3 -0.09 -0.00 -0.02 -0.04 3.22 3.07 2yrdA16 ASN 92 H -1.23 0.53 0.26 -0.55 8.53 7.55 2yrdA16 ASN 92 HA -0.34 0.12 0.96 -0.75 4.76 4.75 2yrdA16 ASN 92 HB2 -0.86 0.07 0.08 -0.04 2.88 2.13 2yrdA16 ASN 92 HB3 -0.17 0.06 0.07 -0.04 2.79 2.71 2yrdA16 ASN 92 HD21 -3.14 0.20 0.15 -0.04 7.03 4.20 2yrdA16 ASN 92 HD22 -0.90 -0.14 0.05 -0.04 7.74 6.71 2yrdA16 GLN 93 H -0.15 0.07 0.14 -0.55 8.47 7.99 2yrdA16 GLN 93 HA -0.13 0.18 0.54 -0.75 4.36 4.18 2yrdA16 GLN 93 HB2 -0.05 -0.07 0.14 -0.04 2.15 2.13 2yrdA16 GLN 93 HB3 0.01 0.03 -0.01 -0.04 2.02 2.02 2yrdA16 GLN 93 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 2yrdA16 GLN 93 HG3 0.05 0.03 0.18 -0.04 2.39 2.62 2yrdA16 GLN 93 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 2yrdA16 GLN 93 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 2yrdA16 PHE 94 H 0.11 0.29 0.23 -0.55 8.34 8.42 2yrdA16 PHE 94 HA 0.21 0.05 0.43 -0.75 4.62 4.56 2yrdA16 PHE 94 HB2 -0.02 0.01 0.13 -0.04 3.15 3.23 2yrdA16 PHE 94 HB3 -0.01 0.08 -0.00 -0.04 3.06 3.09 2yrdA16 PHE 94 HD2 0.05 0.08 -0.03 -0.04 7.28 7.34 2yrdA16 PHE 94 HE2 -0.00 -0.07 -0.26 -0.04 7.38 7.01 2yrdA16 PHE 94 HZ -0.16 -0.08 -0.24 -0.04 7.32 6.79 2yrdA16 PRO 95 HA 0.15 0.11 0.38 -0.51 4.44 4.58 2yrdA16 PRO 95 HB2 0.14 -0.09 -0.08 -0.04 2.28 2.21 2yrdA16 PRO 95 HB3 0.14 0.05 0.06 -0.04 2.02 2.23 2yrdA16 PRO 95 HG2 0.25 -0.01 -0.11 -0.04 2.03 2.11 2yrdA16 PRO 95 HG3 0.17 0.04 -0.01 -0.04 2.03 2.19 2yrdA16 PRO 95 HD2 0.53 0.05 0.16 -0.04 3.68 4.38 2yrdA16 PRO 95 HD3 0.29 0.18 0.15 -0.04 3.65 4.23 2yrdA16 PRO 96 HA 0.16 0.13 0.46 -0.51 4.44 4.69 2yrdA16 PRO 96 HB2 0.07 0.07 -0.02 -0.04 2.28 2.36 2yrdA16 PRO 96 HB3 0.08 0.04 0.11 -0.04 2.02 2.20 2yrdA16 PRO 96 HG2 0.07 -0.02 0.11 -0.04 2.03 2.14 2yrdA16 PRO 96 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 2yrdA16 PRO 96 HD2 0.10 0.09 0.19 -0.04 3.68 4.02 2yrdA16 PRO 96 HD3 0.10 0.18 0.17 -0.04 3.65 4.05 2yrdA16 SER 97 H 0.09 0.11 -0.10 -0.55 8.46 8.01 2yrdA16 SER 97 HA -0.02 0.31 0.60 -0.75 4.49 4.62 2yrdA16 SER 97 HB2 0.03 -0.05 0.07 -0.04 3.95 3.97 2yrdA16 SER 97 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 2yrdA16 TYR 98 H 0.22 0.39 -0.90 -0.55 8.29 7.45 2yrdA16 TYR 98 HA 0.04 -0.00 0.34 -0.75 4.56 4.18 2yrdA16 TYR 98 HB2 -0.02 -0.07 -0.02 -0.04 3.06 2.91 2yrdA16 TYR 98 HB3 0.07 0.27 -0.03 -0.04 2.98 3.24 2yrdA16 TYR 98 HD2 -0.04 0.11 -0.14 -0.04 7.15 7.04 2yrdA16 TYR 98 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.70 2yrdA16 ALA 99 H -1.26 0.12 -0.07 -0.55 8.40 6.64 2yrdA16 ALA 99 HA -0.55 0.08 0.31 -0.75 4.34 3.42 2yrdA16 ALA 99 HB3 -0.45 0.02 0.03 -0.04 1.41 0.97 2yrdA16 GLY 100 H -0.17 0.18 -0.29 -0.55 8.43 7.60 2yrdA16 GLY 100 HA2 -0.07 -0.08 0.32 -0.51 4.01 3.66 2yrdA16 GLY 100 HA3 -0.06 -0.00 0.25 -0.51 4.01 3.69 2yrdA16 ILE 101 H -0.03 0.20 -0.33 -0.55 8.25 7.54 2yrdA16 ILE 101 HA -0.00 -0.14 0.38 -0.75 4.18 3.67 2yrdA16 ILE 101 HB 0.05 0.24 0.12 -0.04 1.89 2.26 2yrdA16 ILE 101 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 2yrdA16 ILE 101 HG13 0.02 0.09 0.10 -0.04 1.21 1.38 2yrdA16 ILE 101 HG23 0.02 -0.15 -0.01 -0.04 0.93 0.76 2yrdA16 ILE 101 HD13 0.09 -0.03 0.00 -0.04 0.88 0.90 2yrdA16 SER 102 H -0.00 -0.01 0.20 -0.55 8.46 8.10 2yrdA16 SER 102 HA -0.01 0.22 0.44 -0.75 4.49 4.38 2yrdA16 SER 102 HB2 -0.00 -0.14 0.17 -0.04 3.95 3.94 2yrdA16 SER 102 HB3 -0.01 0.00 -0.00 -0.04 3.93 3.88 2yrdA16 GLU 103 H 0.01 0.01 0.01 -0.55 8.60 8.09 2yrdA16 GLU 103 HA 0.02 0.03 0.30 -0.75 4.29 3.88 2yrdA16 GLU 103 HB2 0.03 -0.04 0.02 -0.04 2.09 2.06 2yrdA16 GLU 103 HB3 0.06 0.01 -0.05 -0.04 1.99 1.97 2yrdA16 GLU 103 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 2yrdA16 GLU 103 HG3 0.00 0.00 -0.01 -0.04 2.34 2.30 2yrdA16 LEU 104 H 0.05 0.00 -0.67 -0.55 8.37 7.20 2yrdA16 LEU 104 HA 0.07 0.01 0.62 -0.75 4.35 4.29 2yrdA16 LEU 104 HB2 0.13 0.27 0.02 -0.04 1.64 2.02 2yrdA16 LEU 104 HB3 0.18 -0.06 -0.10 -0.04 1.64 1.62 2yrdA16 LEU 104 HG 0.11 -0.12 -0.12 -0.04 1.64 1.46 2yrdA16 LEU 104 HD13 0.15 0.01 -0.03 -0.04 0.93 1.02 2yrdA16 LEU 104 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2yrdA16 ASN 105 H -0.04 0.28 0.20 -0.55 8.53 8.42 2yrdA16 ASN 105 HA 0.00 -0.01 0.40 -0.75 4.76 4.41 2yrdA16 ASN 105 HB2 -0.03 -0.13 0.07 -0.04 2.88 2.75 2yrdA16 ASN 105 HB3 -0.02 0.42 -0.35 -0.04 2.79 2.80 2yrdA16 ASN 105 HD21 -0.03 -0.03 -0.22 -0.04 7.03 6.71 2yrdA16 ASN 105 HD22 -0.02 -0.10 -0.18 -0.04 7.74 7.40 2yrdA16 GLN 106 H -0.03 0.15 0.05 -0.55 8.47 8.10 2yrdA16 GLN 106 HA -0.08 0.23 0.89 -0.75 4.36 4.65 2yrdA16 GLN 106 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 2yrdA16 GLN 106 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 2yrdA16 GLN 106 HG2 -0.08 0.01 -0.19 -0.04 2.40 2.10 2yrdA16 GLN 106 HG3 -0.04 -0.02 -0.03 -0.04 2.39 2.26 2yrdA16 GLN 106 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 2yrdA16 GLN 106 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.56 2yrdA16 PRO 107 HA -0.02 0.02 0.41 -0.51 4.44 4.34 2yrdA16 PRO 107 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 2yrdA16 PRO 107 HB3 -0.02 0.05 0.04 -0.04 2.02 2.04 2yrdA16 PRO 107 HG2 -0.04 -0.03 0.15 -0.04 2.03 2.07 2yrdA16 PRO 107 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 2yrdA16 PRO 107 HD2 -0.07 0.07 0.29 -0.04 3.68 3.92 2yrdA16 PRO 107 HD3 -0.05 0.32 -0.15 -0.04 3.65 3.73 2yrdA16 ALA 108 H -0.02 0.18 0.14 -0.55 8.40 8.15 2yrdA16 ALA 108 HA -0.02 0.20 0.50 -0.75 4.34 4.26 2yrdA16 ALA 108 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45